material_id stringlengths 4 9 | formula stringlengths 1 11 | nsites int64 2 152 | space_group int64 4 229 | volume float64 15.9 2.4k | structure stringlengths 226 6.19k | cif stringlengths 1.55k 9.72k | poscar stringlengths 156 4.68k | elastic_anisotropy float64 0 397 | G_Reuss float64 1.87 521 | G_VRH float64 2.72 523 | G_Voigt float64 3.57 525 | K_Reuss float64 4.71 436 | K_VRH float64 6.48 436 | K_Voigt float64 6.48 436 | poisson_ratio float64 0.04 0.47 | compliance_tensor stringlengths 450 606 | elastic_tensor stringlengths 306 606 | elastic_tensor_original stringlengths 306 606 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-7948 | ReSi | 8 | 198 | 111.014605 | Full Formula (Re4 Si4)
Reduced Formula: ReSi
abc : 4.806106 4.806106 4.806106
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Re 0.865972 0.634028 0.365972
1 Re 0.634028 0.365972 0.865972
2 Re 0.365972 0.865972 0.634028
3 Re 0.134028 0.134028 0.134028
4 Si 0.155621 0.344379 0.655621
5 Si 0.344379 0.655621 0.155621
6 Si 0.655621 0.155621 0.344379
7 Si 0.844379 0.844379 0.844379 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_ReSi
_symmetry_space_group_name_H-M 'P2_13'
_cell_length_a 4.8061063
_cell_length_b 4.8061063
_cell_length_c 4.8061063
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 198
_chemical_formula_structural ReSi
_chemical_formula_sum 'Re4 Si4'
_cell_volume 111.014604615
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Re Re1 1 0.865972 0.634028 0.365972 0 . 1
Re Re2 1 0.634028 0.365972 0.865972 0 . 1
Re Re3 1 0.365972 0.865972 0.634028 0 . 1
Re Re4 1 0.134028 0.134028 0.134028 0 . 1
Si Si5 1 0.155621 0.344379 0.655621 0 . 1
Si Si6 1 0.344379 0.655621 0.155621 0 . 1
Si Si7 1 0.655621 0.155621 0.344379 0 . 1
Si Si8 1 0.844379 0.844379 0.844379 0 . 1
| Re4 Si4
1.0
4.806106 0.000000 0.000000
0.000000 4.806106 0.000000
0.000000 0.000000 4.806106
Re Si
4 4
direct
0.865972 0.634028 0.365972 Re
0.634028 0.365972 0.865972 Re
0.365972 0.865972 0.634028 Re
0.134028 0.134028 0.134028 Re
0.155621 0.344379 0.655621 Si
0.344379 0.655621 0.155621 Si
0.655621 0.155621 0.344379 Si
0.844379 0.844379 0.844379 Si | 1.678003 | 79.834519 | 93.230095 | 106.625672 | 246.259287 | 246.269738 | 246.280189 | 0.331925 | [[ 0.00750176 -0.00309415 -0.00303436 0. 0. 0. ]
[-0.00309415 0.00743807 -0.0030392 0. 0. 0. ]
[-0.00303436 -0.0030392 0.00745632 0. 0. 0. ]
[ 0. 0. 0. 0.00683805 0. 0. ]
[ 0. 0. 0. 0. 0.00686832 0. ]
[ 0. 0. 0. 0. 0. 0.00683804]] | [[308.5238684 215.54062425 213.40828242 0. 0.
0. ]
[215.54062425 311.88933735 214.84040415 0. 0.
0. ]
[213.40828242 214.84040415 308.52987557 0. 0.
0. ]
[ 0. 0. 0. 146.24047126 0.
0. ]
[ 0. 0. 0. 0. 145.59593057
0. ]
[ 0. 0. 0. 0. 0.
146.24069925]] | [[308.5238684 215.54062425 213.40828242 0. 0.
0. ]
[215.54062425 311.88933735 214.84040415 0. 0.
0. ]
[213.40828242 214.84040415 308.52987557 0. 0.
0. ]
[ 0. 0. 0. 146.24047126 0.
0. ]
[ 0. 0. 0. 0. 145.59593057
0. ]
[ 0. 0. 0. 0. 0.
146.24069925]] |
mp-795 | LiSi | 32 | 88 | 502.121531 | Full Formula (Li16 Si16)
Reduced Formula: LiSi
abc : 9.355301 9.355301 5.737112
angles: 90.000000 90.000000 90.000000
Sites (32)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.36451 0.830588 0.805115
1 Li 0.919412 0.61451 0.055115
2 Li 0.080588 0.88549 0.055115
3 Li 0.63549 0.669412 0.805115
4 Li 0.13549 0.669412 0.694885
5 Li 0.580588 0.88549 0.444885
6 Li 0.419412 0.61451 0.444885
7 Li 0.86451 0.830588 0.694885
8 Li 0.86451 0.330588 0.305115
9 Li 0.419412 0.11451 0.555115
10 Li 0.580588 0.38549 0.555115
11 Li 0.13549 0.169412 0.305115
12 Li 0.63549 0.169412 0.194885
13 Li 0.080588 0.38549 0.944885
14 Li 0.919412 0.11451 0.944885
15 Li 0.36451 0.330588 0.194885
16 Si 0.297217 0.860623 0.345069
17 Si 0.389377 0.047217 0.095069
18 Si 0.110623 0.952783 0.595069
19 Si 0.202783 0.139377 0.845069
20 Si 0.202783 0.639377 0.154931
21 Si 0.110623 0.452783 0.404931
22 Si 0.389377 0.547217 0.904931
23 Si 0.297217 0.360623 0.654931
24 Si 0.797217 0.360623 0.845069
25 Si 0.889377 0.547217 0.595069
26 Si 0.610623 0.452783 0.095069
27 Si 0.702783 0.639377 0.345069
28 Si 0.702783 0.139377 0.654931
29 Si 0.610623 0.952783 0.904931
30 Si 0.889377 0.047217 0.404931
31 Si 0.797217 0.860623 0.154931 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_LiSi
_symmetry_space_group_name_H-M 'I4_1/a'
_cell_length_a 9.35530115
_cell_length_b 9.35530115
_cell_length_c 5.73711163
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 88
_chemical_formula_structural LiSi
_chemical_formula_sum 'Li16 Si16'
_cell_volume 502.121531209
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Li Li1 1 0.364510 0.830588 0.805115 0 . 1
Li Li2 1 0.919412 0.614510 0.055115 0 . 1
Li Li3 1 0.080588 0.885490 0.055115 0 . 1
Li Li4 1 0.635490 0.669412 0.805115 0 . 1
Li Li5 1 0.135490 0.669412 0.694885 0 . 1
Li Li6 1 0.580588 0.885490 0.444885 0 . 1
Li Li7 1 0.419412 0.614510 0.444885 0 . 1
Li Li8 1 0.864510 0.830588 0.694885 0 . 1
Li Li9 1 0.864510 0.330588 0.305115 0 . 1
Li Li10 1 0.419412 0.114510 0.555115 0 . 1
Li Li11 1 0.580588 0.385490 0.555115 0 . 1
Li Li12 1 0.135490 0.169412 0.305115 0 . 1
Li Li13 1 0.635490 0.169412 0.194885 0 . 1
Li Li14 1 0.080588 0.385490 0.944885 0 . 1
Li Li15 1 0.919412 0.114510 0.944885 0 . 1
Li Li16 1 0.364510 0.330588 0.194885 0 . 1
Si Si17 1 0.297217 0.860623 0.345069 0 . 1
Si Si18 1 0.389377 0.047217 0.095069 0 . 1
Si Si19 1 0.110623 0.952783 0.595069 0 . 1
Si Si20 1 0.202783 0.139377 0.845069 0 . 1
Si Si21 1 0.202783 0.639377 0.154931 0 . 1
Si Si22 1 0.110623 0.452783 0.404931 0 . 1
Si Si23 1 0.389377 0.547217 0.904931 0 . 1
Si Si24 1 0.297217 0.360623 0.654931 0 . 1
Si Si25 1 0.797217 0.360623 0.845069 0 . 1
Si Si26 1 0.889377 0.547217 0.595069 0 . 1
Si Si27 1 0.610623 0.452783 0.095069 0 . 1
Si Si28 1 0.702783 0.639377 0.345069 0 . 1
Si Si29 1 0.702783 0.139377 0.654931 0 . 1
Si Si30 1 0.610623 0.952783 0.904931 0 . 1
Si Si31 1 0.889377 0.047217 0.404931 0 . 1
Si Si32 1 0.797217 0.860623 0.154931 0 . 1
| Li16 Si16
1.0
9.355301 -0.000001 0.000000
0.000001 9.355301 0.000000
0.000000 0.000000 5.737112
Li Si
16 16
direct
0.364510 0.830588 0.805115 Li
0.919412 0.614510 0.055115 Li
0.080588 0.885490 0.055115 Li
0.635490 0.669412 0.805115 Li
0.135490 0.669412 0.694885 Li
0.580588 0.885490 0.444885 Li
0.419412 0.614510 0.444885 Li
0.864510 0.830588 0.694885 Li
0.864510 0.330588 0.305115 Li
0.419412 0.114510 0.555115 Li
0.580588 0.385490 0.555115 Li
0.135490 0.169412 0.305115 Li
0.635490 0.169412 0.194885 Li
0.080588 0.385490 0.944885 Li
0.919412 0.114510 0.944885 Li
0.364510 0.330588 0.194885 Li
0.297217 0.860623 0.345069 Si
0.389377 0.047217 0.095069 Si
0.110623 0.952783 0.595069 Si
0.202783 0.139377 0.845069 Si
0.202783 0.639377 0.154931 Si
0.110623 0.452783 0.404931 Si
0.389377 0.547217 0.904931 Si
0.297217 0.360623 0.654931 Si
0.797217 0.360623 0.845069 Si
0.889377 0.547217 0.595069 Si
0.610623 0.452783 0.095069 Si
0.702783 0.639377 0.345069 Si
0.702783 0.139377 0.654931 Si
0.610623 0.952783 0.904931 Si
0.889377 0.047217 0.404931 Si
0.797217 0.860623 0.154931 Si | 0.450375 | 32.863659 | 34.336405 | 35.80915 | 51.985654 | 52.043811 | 52.101967 | 0.229589 | [[ 1.23313318e-02 -5.74313927e-05 -6.28733671e-03 -6.21091492e-09
-8.24899875e-06 -1.16490079e-04]
[-5.74313927e-05 1.23085928e-02 -6.27092049e-03 -1.03010150e-08
-1.36812468e-05 1.43482614e-04]
[-6.28733671e-03 -6.27092049e-03 1.98275286e-02 8.45427640e-09
1.12285092e-05 -1.37716221e-05]
[-6.21091492e-09 -1.03010150e-08 8.45427640e-09 2.39044217e-02
1.79525607e-05 -6.12913101e-11]
[-8.24899875e-06 -1.36812468e-05 1.12285092e-05 1.79525607e-05
2.38461242e-02 -8.14037781e-08]
[-1.16490079e-04 1.43482614e-04 -1.37716221e-05 -6.12913101e-11
-8.14037781e-08 2.82823364e-02]] | [[ 1.00685722e+02 1.99464012e+01 3.82363129e+01 2.23617163e-09
2.82703500e-02 3.32133249e-01]
[ 1.99464012e+01 1.00807746e+02 3.82075314e+01 3.69743949e-09
4.67441350e-02 -4.10659765e-01]
[ 3.82363129e+01 3.82075314e+01 7.46437438e+01 0.00000000e+00
0.00000000e+00 2.27660698e-09]
[ 2.23617163e-09 3.69743949e-09 0.00000000e+00 4.18332883e+01
-3.14942019e-02 -1.15585613e-16]
[ 2.82703500e-02 4.67441350e-02 0.00000000e+00 -3.14942019e-02
4.19355963e+01 -1.46126786e-09]
[ 3.32133249e-01 -4.10659765e-01 2.27660698e-09 -1.15585613e-16
-1.46126786e-09 3.53612092e+01]] | [[ 1.00685722e+02 1.99464011e+01 3.82363129e+01 0.00000000e+00
2.82703500e-02 3.32132456e-01]
[ 1.99464011e+01 1.00807746e+02 3.82075314e+01 0.00000000e+00
4.67441350e-02 -4.10658963e-01]
[ 3.82363129e+01 3.82075314e+01 7.46437438e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 4.18332883e+01
-3.14942100e-02 0.00000000e+00]
[ 2.82703500e-02 4.67441350e-02 0.00000000e+00 -3.14942100e-02
4.19355963e+01 0.00000000e+00]
[ 3.32132456e-01 -4.10658963e-01 0.00000000e+00 0.00000000e+00
0.00000000e+00 3.53612091e+01]] |
mp-7955 | Li3Sb | 8 | 194 | 159.246086 | Full Formula (Li6 Sb2)
Reduced Formula: Li3Sb
abc : 4.692764 4.692764 8.349890
angles: 90.000000 90.000000 119.999988
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.333333 0.666667 0.087751
1 Li 0.666667 0.333333 0.587751
2 Li 0 0 0.75
3 Li 0 0 0.25
4 Li 0.333333 0.666667 0.412249
5 Li 0.666667 0.333333 0.912249
6 Sb 0.666667 0.333333 0.25
7 Sb 0.333333 0.666667 0.75 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Li3Sb
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 4.69276394
_cell_length_b 4.69276346829
_cell_length_c 8.34988985
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999996276
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Li3Sb
_chemical_formula_sum 'Li6 Sb2'
_cell_volume 159.24608627
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Li Li1 1 0.333333 0.666667 0.087751 0 . 1
Li Li2 1 0.666667 0.333333 0.587751 0 . 1
Li Li3 1 0.000000 0.000000 0.750000 0 . 1
Li Li4 1 0.000000 0.000000 0.250000 0 . 1
Li Li5 1 0.333333 0.666667 0.412249 0 . 1
Li Li6 1 0.666667 0.333333 0.912249 0 . 1
Sb Sb7 1 0.666667 0.333333 0.250000 0 . 1
Sb Sb8 1 0.333333 0.666667 0.750000 0 . 1
| Li6 Sb2
1.0
4.692764 0.000000 0.000000
-2.346381 4.064053 0.000000
0.000000 0.000000 8.349890
Li Sb
6 2
direct
0.333333 0.666667 0.087751 Li
0.666667 0.333333 0.587751 Li
0.000000 0.000000 0.750000 Li
0.000000 0.000000 0.250000 Li
0.333333 0.666667 0.412249 Li
0.666667 0.333333 0.912249 Li
0.666667 0.333333 0.250000 Sb
0.333333 0.666667 0.750000 Sb | 0.672443 | 22.33015 | 23.813182 | 25.296215 | 27.64709 | 27.761879 | 27.876667 | 0.166478 | [[ 0.01435471 -0.00293295 -0.00020424 0. 0. 0. ]
[-0.00293295 0.01436363 -0.00016779 0. 0. 0. ]
[-0.00020424 -0.00016779 0.01406178 0. 0. 0. ]
[ 0. 0. 0. 0.06382222 0. 0. ]
[ 0. 0. 0. 0. 0.06377951 0. ]
[ 0. 0. 0. 0. 0. 0.03486398]] | [[72.71788149 14.8628935 1.2335245 0. 0. 0. ]
[14.8628935 72.66782256 1.08294878 0. 0. 0. ]
[ 1.2335245 1.08294878 71.14556672 0. 0. 0. ]
[ 0. 0. 0. 15.66852488 0. 0. ]
[ 0. 0. 0. 0. 15.67901571 0. ]
[ 0. 0. 0. 0. 0. 28.68290009]] | [[72.71788149 14.8628935 1.2335245 0. 0. 0. ]
[14.8628935 72.66782256 1.08294878 0. 0. 0. ]
[ 1.2335245 1.08294878 71.14556672 0. 0. 0. ]
[ 0. 0. 0. 15.66852488 0. 0. ]
[ 0. 0. 0. 0. 15.67901571 0. ]
[ 0. 0. 0. 0. 0. 28.68290009]] |
mp-8 | Re | 2 | 194 | 30.166358 | Full Formula (Re2)
Reduced Formula: Re
abc : 2.783813 2.783813 4.494818
angles: 90.000000 90.000000 119.999989
Sites (2)
# SP a b c
--- ---- -------- -------- ----
0 Re 0.333333 0.666667 0.25
1 Re 0.666667 0.333333 0.75 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Re
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 2.78381292
_cell_length_b 2.78381296494
_cell_length_c 4.49481834
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999999466
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Re
_chemical_formula_sum Re2
_cell_volume 30.1663577753
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Re Re1 1 0.333333 0.666667 0.250000 0 . 1
Re Re2 1 0.666667 0.333333 0.750000 0 . 1
| Re2
1.0
2.783813 0.000000 0.000000
-1.391906 2.410853 0.000000
0.000000 0.000000 4.494818
Re
2
direct
0.333333 0.666667 0.250000 Re
0.666667 0.333333 0.750000 Re | 0.102637 | 171.337675 | 173.09614 | 174.854605 | 365.08485 | 365.085924 | 365.086997 | 0.29529 | [[ 2.16735621e-03 -8.26831071e-04 -4.29420781e-04 8.78163404e-07
0.00000000e+00 0.00000000e+00]
[-8.26831071e-04 2.17207931e-03 -4.27003770e-04 -1.58702294e-06
0.00000000e+00 0.00000000e+00]
[-4.29420781e-04 -4.27003770e-04 1.76616501e-03 -4.66771134e-07
0.00000000e+00 0.00000000e+00]
[ 8.78163404e-07 -1.58702294e-06 -4.66771134e-07 6.64296743e-03
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
6.17451001e-03 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 5.97952090e-03]] | [[6.08160740e+02 2.73575995e+02 2.14008793e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[2.73575995e+02 6.06427902e+02 2.13131997e+02 1.23687860e-01
0.00000000e+00 0.00000000e+00]
[2.14008793e+02 2.13131997e+02 6.69760762e+02 6.96880833e-02
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 1.23687860e-01 6.96880833e-02 1.50535170e+02
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.61956171e+02 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.67237479e+02]] | [[6.08160740e+02 2.73575995e+02 2.14008793e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[2.73575995e+02 6.06427902e+02 2.13131997e+02 1.23687860e-01
0.00000000e+00 0.00000000e+00]
[2.14008793e+02 2.13131997e+02 6.69760762e+02 6.96880833e-02
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 1.23687860e-01 6.96880833e-02 1.50535170e+02
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.61956171e+02 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.67237479e+02]] |
mp-801 | Mo3Os | 8 | 223 | 125.305936 | Full Formula (Mo6 Os2)
Reduced Formula: Mo3Os
abc : 5.004076 5.004076 5.004076
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- ---- ----
0 Mo 0.25 0 0.5
1 Mo 0.75 0 0.5
2 Mo 0 0.5 0.25
3 Mo 0 0.5 0.75
4 Mo 0.5 0.75 0
5 Mo 0.5 0.25 0
6 Os 0 0 0
7 Os 0.5 0.5 0.5 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Mo3Os
_symmetry_space_group_name_H-M Pm-3n
_cell_length_a 5.00407582
_cell_length_b 5.00407582
_cell_length_c 5.00407582
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 223
_chemical_formula_structural Mo3Os
_chemical_formula_sum 'Mo6 Os2'
_cell_volume 125.305935752
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Mo Mo1 1 0.250000 0.000000 0.500000 0 . 1
Mo Mo2 1 0.750000 0.000000 0.500000 0 . 1
Mo Mo3 1 0.000000 0.500000 0.250000 0 . 1
Mo Mo4 1 0.000000 0.500000 0.750000 0 . 1
Mo Mo5 1 0.500000 0.750000 0.000000 0 . 1
Mo Mo6 1 0.500000 0.250000 0.000000 0 . 1
Os Os7 1 0.000000 0.000000 0.000000 0 . 1
Os Os8 1 0.500000 0.500000 0.500000 0 . 1
| Mo6 Os2
1.0
5.004076 0.000000 0.000000
0.000000 5.004076 0.000000
0.000000 0.000000 5.004076
Mo Os
6 2
direct
0.250000 0.000000 0.500000 Mo
0.750000 0.000000 0.500000 Mo
0.000000 0.500000 0.250000 Mo
0.000000 0.500000 0.750000 Mo
0.500000 0.750000 0.000000 Mo
0.500000 0.250000 0.000000 Mo
0.000000 0.000000 0.000000 Os
0.500000 0.500000 0.500000 Os | 0.379791 | 115.724612 | 120.119733 | 124.514855 | 291.944531 | 291.944531 | 291.944531 | 0.319088 | [[ 0.00237313 -0.00061568 -0.00061568 0. 0. 0. ]
[-0.00061568 0.00237312 -0.00061568 0. 0. 0. ]
[-0.00061568 -0.00061568 0.00237314 0. 0. 0. ]
[ 0. 0. 0. 0.01041694 0. 0. ]
[ 0. 0. 0. 0. 0.01041694 0. ]
[ 0. 0. 0. 0. 0. 0.01041691]] | [[514.99966459 180.41815133 180.41734624 0. 0.
0. ]
[180.41815133 515.00002812 180.41654544 0. 0.
0. ]
[180.41734624 180.41654544 514.99699569 0. 0.
0. ]
[ 0. 0. 0. 95.99752037 0.
0. ]
[ 0. 0. 0. 0. 95.99744678
0. ]
[ 0. 0. 0. 0. 0.
95.99776033]] | [[514.99966459 180.41815133 180.41734624 0. 0.
0. ]
[180.41815133 515.00002812 180.41654544 0. 0.
0. ]
[180.41734624 180.41654544 514.99699569 0. 0.
0. ]
[ 0. 0. 0. 95.99752037 0.
0. ]
[ 0. 0. 0. 0. 95.99744678
0. ]
[ 0. 0. 0. 0. 0.
95.99776033]] |
mp-804 | GaN | 4 | 186 | 46.88291 | Full Formula (Ga2 N2)
Reduced Formula: GaN
abc : 3.214901 3.214901 5.237799
angles: 90.000000 90.000000 119.999992
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Ga 0.333333 0.666667 0.500876
1 Ga 0.666667 0.333333 0.000876
2 N 0.333333 0.666667 0.124124
3 N 0.666667 0.333333 0.624124 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_GaN
_symmetry_space_group_name_H-M 'P6_3mc'
_cell_length_a 3.21490061
_cell_length_b 3.21490074335
_cell_length_c 5.23779869
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999998731
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 186
_chemical_formula_structural GaN
_chemical_formula_sum 'Ga2 N2'
_cell_volume 46.8829099793
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ga Ga1 1 0.333333 0.666667 0.500876 0 . 1
Ga Ga2 1 0.666667 0.333333 0.000876 0 . 1
N N3 1 0.333333 0.666667 0.124124 0 . 1
N N4 1 0.666667 0.333333 0.624124 0 . 1
| Ga2 N2
1.0
3.214901 0.000000 0.000000
-1.607450 2.784186 0.000000
0.000000 0.000000 5.237799
Ga N
2 2
direct
0.333333 0.666667 0.500876 Ga
0.666667 0.333333 0.000876 Ga
0.333333 0.666667 0.124124 N
0.666667 0.333333 0.624124 N | 0.130987 | 104.109427 | 105.473089 | 106.836751 | 171.712563 | 171.712878 | 171.713194 | 0.245075 | [[ 3.58076426e-03 -1.10042192e-03 -5.46716520e-04 0.00000000e+00
0.00000000e+00 -5.87010610e-07]
[-1.10042192e-03 3.58036792e-03 -5.35936147e-04 0.00000000e+00
0.00000000e+00 -8.48638668e-07]
[-5.46716520e-04 -5.35936147e-04 3.02870272e-03 0.00000000e+00
0.00000000e+00 3.13051659e-07]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.10800414e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.10737017e-02 0.00000000e+00]
[-5.87010610e-07 -8.48638668e-07 3.13051659e-07 0.00000000e+00
0.00000000e+00 9.37543493e-03]] | [[3.25638590e+02 1.11846044e+02 7.85730222e+01 0.00000000e+00
0.00000000e+00 2.78891350e-02]
[1.11846044e+02 3.25315597e+02 7.77548935e+01 0.00000000e+00
0.00000000e+00 3.38532467e-02]
[7.85730222e+01 7.77548935e+01 3.58116635e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 9.02523705e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
9.03040401e+01 0.00000000e+00]
[2.78891350e-02 3.38532467e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.06661723e+02]] | [[3.25638590e+02 1.11846044e+02 7.85730222e+01 0.00000000e+00
0.00000000e+00 2.78891350e-02]
[1.11846044e+02 3.25315597e+02 7.77548935e+01 0.00000000e+00
0.00000000e+00 3.38532467e-02]
[7.85730222e+01 7.77548935e+01 3.58116635e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 9.02523705e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
9.03040401e+01 0.00000000e+00]
[2.78891350e-02 3.38532467e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.06661723e+02]] |
mp-8062 | SiC | 8 | 216 | 83.944059 | Full Formula (Si4 C4)
Reduced Formula: SiC
abc : 4.378547 4.378547 4.378547
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- ---- ----
0 Si 0.75 0.25 0.75
1 Si 0.75 0.75 0.25
2 Si 0.25 0.25 0.25
3 Si 0.25 0.75 0.75
4 C 0 0 0
5 C 0 0.5 0.5
6 C 0.5 0 0.5
7 C 0.5 0.5 0 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_SiC
_symmetry_space_group_name_H-M F-43m
_cell_length_a 4.37854673
_cell_length_b 4.37854673
_cell_length_c 4.37854673
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 216
_chemical_formula_structural SiC
_chemical_formula_sum 'Si4 C4'
_cell_volume 83.9440594096
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Si Si1 1 0.750000 0.250000 0.750000 0 . 1
Si Si2 1 0.750000 0.750000 0.250000 0 . 1
Si Si3 1 0.250000 0.250000 0.250000 0 . 1
Si Si4 1 0.250000 0.750000 0.750000 0 . 1
C C5 1 0.000000 0.000000 0.000000 0 . 1
C C6 1 0.000000 0.500000 0.500000 0 . 1
C C7 1 0.500000 0.000000 0.500000 0 . 1
C C8 1 0.500000 0.500000 0.000000 0 . 1
| Si4 C4
1.0
4.378547 0.000000 0.000000
0.000000 4.378547 0.000000
0.000000 0.000000 4.378547
Si C
4 4
direct
0.750000 0.250000 0.750000 Si
0.750000 0.750000 0.250000 Si
0.250000 0.250000 0.250000 Si
0.250000 0.750000 0.750000 Si
0.000000 0.000000 0.000000 C
0.000000 0.500000 0.500000 C
0.500000 0.000000 0.500000 C
0.500000 0.500000 0.000000 C | 0.492006 | 178.164002 | 186.929787 | 195.695572 | 211.380017 | 211.380017 | 211.380017 | 0.158501 | [[ 0.0031256 -0.00077433 -0.00077433 0. 0. 0. ]
[-0.00077433 0.0031256 -0.00077433 0. 0. 0. ]
[-0.00077433 -0.00077433 0.00312561 0. 0. 0. ]
[ 0. 0. 0. 0.00415479 0. 0. ]
[ 0. 0. 0. 0. 0.00415467 0. ]
[ 0. 0. 0. 0. 0. 0.00415481]] | [[382.32294467 125.90873346 125.90839091 0. 0.
0. ]
[125.90873346 382.32316074 125.90862295 0. 0.
0. ]
[125.90839091 125.90862295 382.32255344 0. 0.
0. ]
[ 0. 0. 0. 240.68584334 0.
0. ]
[ 0. 0. 0. 0. 240.69276595
0. ]
[ 0. 0. 0. 0. 0.
240.68494415]] | [[382.32294467 125.90873346 125.90839091 0. 0.
0. ]
[125.90873346 382.32316074 125.90862295 0. 0.
0. ]
[125.90839091 125.90862295 382.32255344 0. 0.
0. ]
[ 0. 0. 0. 240.68584334 0.
0. ]
[ 0. 0. 0. 0. 240.69276595
0. ]
[ 0. 0. 0. 0. 0.
240.68494415]] |
mp-8126 | YSiCu | 6 | 194 | 112.632998 | Full Formula (Y2 Cu2 Si2)
Reduced Formula: YCuSi
abc : 4.138418 4.138418 7.593924
angles: 90.000000 90.000000 120.000001
Sites (6)
# SP a b c
--- ---- -------- -------- ----
0 Y 0 0 0.5
1 Y 0 0 0
2 Cu 0.333333 0.666667 0.25
3 Cu 0.666667 0.333333 0.75
4 Si 0.666667 0.333333 0.25
5 Si 0.333333 0.666667 0.75 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_YSiCu
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 4.13841844
_cell_length_b 4.13841837026
_cell_length_c 7.59392355
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000000557
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural YSiCu
_chemical_formula_sum 'Y2 Si2 Cu2'
_cell_volume 112.632997901
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Y Y1 1 0.000000 0.000000 0.500000 0 . 1
Y Y2 1 0.000000 0.000000 0.000000 0 . 1
Cu Cu3 1 0.333333 0.666667 0.250000 0 . 1
Cu Cu4 1 0.666667 0.333333 0.750000 0 . 1
Si Si5 1 0.666667 0.333333 0.250000 0 . 1
Si Si6 1 0.333333 0.666667 0.750000 0 . 1
| Y2 Si2 Cu2
1.0
4.138418 0.000000 0.000000
-2.069209 3.583975 0.000000
0.000000 0.000000 7.593924
Y Cu Si
2 2 2
direct
0.000000 0.000000 0.500000 Y
0.000000 0.000000 0.000000 Y
0.333333 0.666667 0.250000 Cu
0.666667 0.333333 0.750000 Cu
0.666667 0.333333 0.250000 Si
0.333333 0.666667 0.750000 Si | 0.700096 | 55.84899 | 59.113516 | 62.378043 | 85.530802 | 90.473152 | 95.415502 | 0.231735 | [[ 6.00238499e-03 -5.82095721e-04 -3.23353817e-03 0.00000000e+00
0.00000000e+00 1.95293283e-06]
[-5.82095721e-04 5.96475009e-03 -3.30913409e-03 0.00000000e+00
0.00000000e+00 2.55338934e-06]
[-3.23353817e-03 -3.30913409e-03 1.39740954e-02 0.00000000e+00
0.00000000e+00 -2.73381628e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.61005333e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.60660396e-02 0.00000000e+00]
[ 1.95293283e-06 2.55338934e-06 -2.73381628e-06 0.00000000e+00
0.00000000e+00 1.32725636e-02]] | [[ 2.03934258e+02 5.30512302e+01 5.97521874e+01 0.00000000e+00
0.00000000e+00 -2.79056000e-02]
[ 5.30512302e+01 2.06808751e+02 6.12491148e+01 0.00000000e+00
0.00000000e+00 -3.49762817e-02]
[ 5.97521874e+01 6.12491148e+01 9.98914403e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 6.21097440e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
6.22430930e+01 0.00000000e+00]
[-2.79056000e-02 -3.49762817e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 7.53434057e+01]] | [[ 2.03934258e+02 5.30512302e+01 5.97521874e+01 0.00000000e+00
0.00000000e+00 -2.79056000e-02]
[ 5.30512302e+01 2.06808751e+02 6.12491148e+01 0.00000000e+00
0.00000000e+00 -3.49762817e-02]
[ 5.97521874e+01 6.12491148e+01 9.98914403e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 6.21097440e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
6.22430930e+01 0.00000000e+00]
[-2.79056000e-02 -3.49762817e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 7.53434057e+01]] |
mp-813 | ScAl2 | 24 | 227 | 436.823253 | Full Formula (Sc8 Al16)
Reduced Formula: ScAl2
abc : 7.587556 7.587556 7.587556
angles: 90.000000 90.000000 90.000000
Sites (24)
# SP a b c
--- ---- ----- ----- -----
0 Sc 0.875 0.875 0.875
1 Sc 0.125 0.625 0.625
2 Sc 0.875 0.375 0.375
3 Sc 0.125 0.125 0.125
4 Sc 0.375 0.875 0.375
5 Sc 0.625 0.625 0.125
6 Sc 0.375 0.375 0.875
7 Sc 0.625 0.125 0.625
8 Al 0 0.75 0.25
9 Al 0.75 0 0.25
10 Al 0 0.5 0
11 Al 0.25 0.75 0
12 Al 0 0.25 0.75
13 Al 0.75 0.5 0.75
14 Al 0 0 0.5
15 Al 0.25 0.25 0.5
16 Al 0.5 0.75 0.75
17 Al 0.25 0 0.75
18 Al 0.5 0.5 0.5
19 Al 0.75 0.75 0.5
20 Al 0.5 0.25 0.25
21 Al 0.25 0.5 0.25
22 Al 0.5 0 0
23 Al 0.75 0.25 0 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_ScAl2
_symmetry_space_group_name_H-M Fd-3m
_cell_length_a 7.58755612
_cell_length_b 7.58755612
_cell_length_c 7.58755612
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 227
_chemical_formula_structural ScAl2
_chemical_formula_sum 'Sc8 Al16'
_cell_volume 436.82325313
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Sc Sc1 1 0.875000 0.875000 0.875000 0 . 1
Sc Sc2 1 0.125000 0.625000 0.625000 0 . 1
Sc Sc3 1 0.875000 0.375000 0.375000 0 . 1
Sc Sc4 1 0.125000 0.125000 0.125000 0 . 1
Sc Sc5 1 0.375000 0.875000 0.375000 0 . 1
Sc Sc6 1 0.625000 0.625000 0.125000 0 . 1
Sc Sc7 1 0.375000 0.375000 0.875000 0 . 1
Sc Sc8 1 0.625000 0.125000 0.625000 0 . 1
Al Al9 1 0.000000 0.750000 0.250000 0 . 1
Al Al10 1 0.750000 0.000000 0.250000 0 . 1
Al Al11 1 0.000000 0.500000 0.000000 0 . 1
Al Al12 1 0.250000 0.750000 0.000000 0 . 1
Al Al13 1 0.000000 0.250000 0.750000 0 . 1
Al Al14 1 0.750000 0.500000 0.750000 0 . 1
Al Al15 1 0.000000 0.000000 0.500000 0 . 1
Al Al16 1 0.250000 0.250000 0.500000 0 . 1
Al Al17 1 0.500000 0.750000 0.750000 0 . 1
Al Al18 1 0.250000 0.000000 0.750000 0 . 1
Al Al19 1 0.500000 0.500000 0.500000 0 . 1
Al Al20 1 0.750000 0.750000 0.500000 0 . 1
Al Al21 1 0.500000 0.250000 0.250000 0 . 1
Al Al22 1 0.250000 0.500000 0.250000 0 . 1
Al Al23 1 0.500000 0.000000 0.000000 0 . 1
Al Al24 1 0.750000 0.250000 0.000000 0 . 1
| Sc8 Al16
1.0
7.587556 0.000000 0.000000
0.000000 7.587556 0.000000
0.000000 0.000000 7.587556
Sc Al
8 16
direct
0.875000 0.875000 0.875000 Sc
0.125000 0.625000 0.625000 Sc
0.875000 0.375000 0.375000 Sc
0.125000 0.125000 0.125000 Sc
0.375000 0.875000 0.375000 Sc
0.625000 0.625000 0.125000 Sc
0.375000 0.375000 0.875000 Sc
0.625000 0.125000 0.625000 Sc
0.000000 0.750000 0.250000 Al
0.750000 0.000000 0.250000 Al
0.000000 0.500000 0.000000 Al
0.250000 0.750000 0.000000 Al
0.000000 0.250000 0.750000 Al
0.750000 0.500000 0.750000 Al
0.000000 0.000000 0.500000 Al
0.250000 0.250000 0.500000 Al
0.500000 0.750000 0.750000 Al
0.250000 0.000000 0.750000 Al
0.500000 0.500000 0.500000 Al
0.750000 0.750000 0.500000 Al
0.500000 0.250000 0.250000 Al
0.250000 0.500000 0.250000 Al
0.500000 0.000000 0.000000 Al
0.750000 0.250000 0.000000 Al | 0.013737 | 69.131456 | 69.22642 | 69.321384 | 87.805711 | 87.805711 | 87.805711 | 0.187835 | [[ 0.00578138 -0.00099255 -0.00099244 0. 0. 0. ]
[-0.00099255 0.00578121 -0.00099261 0. 0. 0. ]
[-0.00099244 -0.00099261 0.00578139 0. 0. 0. ]
[ 0. 0. 0. 0.01507669 0. 0. ]
[ 0. 0. 0. 0. 0.01507672 0. ]
[ 0. 0. 0. 0. 0. 0.01507711]] | [[186.22061202 38.59772217 38.59384228 0. 0.
0. ]
[ 38.59772217 186.22803801 38.59934955 0. 0.
0. ]
[ 38.59384228 38.59934955 186.22091839 0. 0.
0. ]
[ 0. 0. 0. 66.32754826 0.
0. ]
[ 0. 0. 0. 0. 66.32743287
0. ]
[ 0. 0. 0. 0. 0.
66.32571946]] | [[186.22061202 38.59772217 38.59384228 0. 0.
0. ]
[ 38.59772217 186.22803801 38.59934955 0. 0.
0. ]
[ 38.59384228 38.59934955 186.22091839 0. 0.
0. ]
[ 0. 0. 0. 66.32754826 0.
0. ]
[ 0. 0. 0. 0. 66.32743287
0. ]
[ 0. 0. 0. 0. 0.
66.32571946]] |
mp-818 | SiRh | 8 | 62 | 112.017105 | Full Formula (Si4 Rh4)
Reduced Formula: SiRh
abc : 3.106202 5.595894 6.444439
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- -------- --------
0 Si 0.25 0.684619 0.943955
1 Si 0.75 0.315381 0.056045
2 Si 0.25 0.184619 0.556045
3 Si 0.75 0.815381 0.443955
4 Rh 0.25 0.502514 0.297275
5 Rh 0.75 0.497486 0.702725
6 Rh 0.25 0.002514 0.202725
7 Rh 0.75 0.997486 0.797275 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_SiRh
_symmetry_space_group_name_H-M Pmnb
_cell_length_a 3.10620243
_cell_length_b 5.59589411
_cell_length_c 6.44443877
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 62
_chemical_formula_structural SiRh
_chemical_formula_sum 'Si4 Rh4'
_cell_volume 112.017105054
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Si Si1 1 0.250000 0.684619 0.943955 0 . 1
Si Si2 1 0.750000 0.315381 0.056045 0 . 1
Si Si3 1 0.250000 0.184619 0.556045 0 . 1
Si Si4 1 0.750000 0.815381 0.443955 0 . 1
Rh Rh5 1 0.250000 0.502514 0.297275 0 . 1
Rh Rh6 1 0.750000 0.497486 0.702725 0 . 1
Rh Rh7 1 0.250000 0.002514 0.202725 0 . 1
Rh Rh8 1 0.750000 0.997486 0.797275 0 . 1
| Si4 Rh4
1.0
3.106202 0.000000 0.000000
0.000000 5.595894 0.000000
0.000000 0.000000 6.444439
Si Rh
4 4
direct
0.250000 0.684619 0.943955 Si
0.750000 0.315381 0.056045 Si
0.250000 0.184619 0.556045 Si
0.750000 0.815381 0.443955 Si
0.250000 0.502514 0.297275 Rh
0.750000 0.497486 0.702725 Rh
0.250000 0.002514 0.202725 Rh
0.750000 0.997486 0.797275 Rh | 0.420925 | 91.812246 | 95.1051 | 98.397953 | 189.195104 | 195.086041 | 200.976978 | 0.290321 | [[ 0.00305154 -0.0007639 -0.00104207 0. 0. 0. ]
[-0.0007639 0.00429527 -0.00251335 0. 0. 0. ]
[-0.00104207 -0.00251335 0.00657739 0. 0. 0. ]
[ 0. 0. 0. 0.00933799 0. 0. ]
[ 0. 0. 0. 0. 0.01170586 0. ]
[ 0. 0. 0. 0. 0. 0.00909042]] | [[402.98459179 140.42752339 117.50603728 0. 0.
0. ]
[140.42752339 348.79656112 155.53032794 0. 0.
0. ]
[117.50603728 155.53032794 230.08387503 0. 0.
0. ]
[ 0. 0. 0. 107.08946805 0.
0. ]
[ 0. 0. 0. 0. 85.42729295
0. ]
[ 0. 0. 0. 0. 0.
110.00595962]] | [[230.08387503 117.50603728 155.53032794 0. 0.
0. ]
[117.50603728 402.98459179 140.42752339 0. 0.
0. ]
[155.53032794 140.42752339 348.79656112 0. 0.
0. ]
[ 0. 0. 0. 110.00595962 0.
0. ]
[ 0. 0. 0. 0. 107.08946805
0. ]
[ 0. 0. 0. 0. 0.
85.42729295]] |
mp-819 | HfCr2 | 24 | 227 | 357.022291 | Full Formula (Hf8 Cr16)
Reduced Formula: HfCr2
abc : 7.094119 7.094119 7.094119
angles: 90.000000 90.000000 90.000000
Sites (24)
# SP a b c
--- ---- ----- ----- -----
0 Hf 0.625 0.125 0.625
1 Hf 0.875 0.875 0.875
2 Hf 0.625 0.625 0.125
3 Hf 0.875 0.375 0.375
4 Hf 0.125 0.125 0.125
5 Hf 0.375 0.875 0.375
6 Hf 0.125 0.625 0.625
7 Hf 0.375 0.375 0.875
8 Cr 0.25 0 0.75
9 Cr 0 0 0.5
10 Cr 0.75 0.25 0
11 Cr 0 0.25 0.75
12 Cr 0.25 0.5 0.25
13 Cr 0 0.5 0
14 Cr 0.75 0.75 0.5
15 Cr 0 0.75 0.25
16 Cr 0.75 0 0.25
17 Cr 0.5 0 0
18 Cr 0.25 0.25 0.5
19 Cr 0.5 0.25 0.25
20 Cr 0.75 0.5 0.75
21 Cr 0.5 0.5 0.5
22 Cr 0.25 0.75 0
23 Cr 0.5 0.75 0.75 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_HfCr2
_symmetry_space_group_name_H-M Fd-3m
_cell_length_a 7.09411859
_cell_length_b 7.09411859
_cell_length_c 7.09411859
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 227
_chemical_formula_structural HfCr2
_chemical_formula_sum 'Hf8 Cr16'
_cell_volume 357.02229095
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Hf Hf1 1 0.625000 0.125000 0.625000 0 . 1
Hf Hf2 1 0.875000 0.875000 0.875000 0 . 1
Hf Hf3 1 0.625000 0.625000 0.125000 0 . 1
Hf Hf4 1 0.875000 0.375000 0.375000 0 . 1
Hf Hf5 1 0.125000 0.125000 0.125000 0 . 1
Hf Hf6 1 0.375000 0.875000 0.375000 0 . 1
Hf Hf7 1 0.125000 0.625000 0.625000 0 . 1
Hf Hf8 1 0.375000 0.375000 0.875000 0 . 1
Cr Cr9 1 0.250000 0.000000 0.750000 0 . 1
Cr Cr10 1 0.000000 0.000000 0.500000 0 . 1
Cr Cr11 1 0.750000 0.250000 0.000000 0 . 1
Cr Cr12 1 0.000000 0.250000 0.750000 0 . 1
Cr Cr13 1 0.250000 0.500000 0.250000 0 . 1
Cr Cr14 1 0.000000 0.500000 0.000000 0 . 1
Cr Cr15 1 0.750000 0.750000 0.500000 0 . 1
Cr Cr16 1 0.000000 0.750000 0.250000 0 . 1
Cr Cr17 1 0.750000 0.000000 0.250000 0 . 1
Cr Cr18 1 0.500000 0.000000 0.000000 0 . 1
Cr Cr19 1 0.250000 0.250000 0.500000 0 . 1
Cr Cr20 1 0.500000 0.250000 0.250000 0 . 1
Cr Cr21 1 0.750000 0.500000 0.750000 0 . 1
Cr Cr22 1 0.500000 0.500000 0.500000 0 . 1
Cr Cr23 1 0.250000 0.750000 0.000000 0 . 1
Cr Cr24 1 0.500000 0.750000 0.750000 0 . 1
| Hf8 Cr16
1.0
7.094119 0.000000 0.000000
0.000000 7.094119 0.000000
0.000000 0.000000 7.094119
Hf Cr
8 16
direct
0.625000 0.125000 0.625000 Hf
0.875000 0.875000 0.875000 Hf
0.625000 0.625000 0.125000 Hf
0.875000 0.375000 0.375000 Hf
0.125000 0.125000 0.125000 Hf
0.375000 0.875000 0.375000 Hf
0.125000 0.625000 0.625000 Hf
0.375000 0.375000 0.875000 Hf
0.250000 0.000000 0.750000 Cr
0.000000 0.000000 0.500000 Cr
0.750000 0.250000 0.000000 Cr
0.000000 0.250000 0.750000 Cr
0.250000 0.500000 0.250000 Cr
0.000000 0.500000 0.000000 Cr
0.750000 0.750000 0.500000 Cr
0.000000 0.750000 0.250000 Cr
0.750000 0.000000 0.250000 Cr
0.500000 0.000000 0.000000 Cr
0.250000 0.250000 0.500000 Cr
0.500000 0.250000 0.250000 Cr
0.750000 0.500000 0.750000 Cr
0.500000 0.500000 0.500000 Cr
0.250000 0.750000 0.000000 Cr
0.500000 0.750000 0.750000 Cr | 0.023182 | 68.016029 | 68.173704 | 68.331379 | 190.516359 | 190.516359 | 190.51636 | 0.340149 | [[ 0.00589755 -0.00207394 -0.0020739 0. 0. 0. ]
[-0.00207394 0.00589752 -0.00207391 0. 0. 0. ]
[-0.0020739 -0.00207391 0.00589732 0. 0. 0. ]
[ 0. 0. 0. 0.01387545 0. 0. ]
[ 0. 0. 0. 0. 0.01387562 0. ]
[ 0. 0. 0. 0. 0. 0.01387549]] | [[274.14431941 148.69815569 148.70058381 0. 0.
0. ]
[148.69815569 274.14652237 148.70155812 0. 0.
0. ]
[148.70058381 148.70155812 274.1557982 0. 0.
0. ]
[ 0. 0. 0. 72.06974323 0.
0. ]
[ 0. 0. 0. 0. 72.06884906
0. ]
[ 0. 0. 0. 0. 0.
72.06952065]] | [[274.14431941 148.69815569 148.70058381 0. 0.
0. ]
[148.69815569 274.14652237 148.70155812 0. 0.
0. ]
[148.70058381 148.70155812 274.1557982 0. 0.
0. ]
[ 0. 0. 0. 72.06974323 0.
0. ]
[ 0. 0. 0. 0. 72.06884906
0. ]
[ 0. 0. 0. 0. 0.
72.06952065]] |
mp-82 | Tl | 2 | 194 | 63.116264 | Full Formula (Tl2)
Reduced Formula: Tl
abc : 3.601943 3.601942 5.617422
angles: 90.000000 90.000000 120.000002
Sites (2)
# SP a b c
--- ---- -------- -------- ----
0 Tl 0.333333 0.666667 0.25
1 Tl 0.666667 0.333333 0.75 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Tl
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 3.60194315
_cell_length_b 3.60194218159
_cell_length_c 5.61742208
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999999275
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Tl
_chemical_formula_sum Tl2
_cell_volume 63.1162638601
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Tl Tl1 1 0.333333 0.666667 0.250000 0 . 1
Tl Tl2 1 0.666667 0.333333 0.750000 0 . 1
| Tl2
1.0
3.601943 0.000000 0.000000
-1.800971 3.119373 0.000000
0.000000 0.000000 5.617422
Tl
2
direct
0.333333 0.666667 0.250000 Tl
0.666667 0.333333 0.750000 Tl | 0.540346 | 6.495535 | 6.823368 | 7.151201 | 25.915786 | 26.377619 | 26.839453 | 0.380927 | [[ 5.29397293e-02 -2.20523884e-02 -1.50040866e-02 0.00000000e+00
0.00000000e+00 -1.69099226e-03]
[-2.20523884e-02 5.07873521e-02 -1.22439679e-02 0.00000000e+00
0.00000000e+00 3.89440930e-03]
[-1.50040866e-02 -1.22439679e-02 3.34603251e-02 0.00000000e+00
0.00000000e+00 -9.38875985e-04]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.31144156e-01
-3.14928567e-11 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 -3.14928567e-11
1.42487704e-01 0.00000000e+00]
[-1.69099226e-03 3.89440930e-03 -9.38875985e-04 0.00000000e+00
0.00000000e+00 2.47477230e-01]] | [[ 3.35237179e+01 1.99394493e+01 2.23288548e+01 0.00000000e+00
0.00000000e+00 -1.52499725e-08]
[ 1.99394493e+01 3.34785173e+01 2.11830534e+01 0.00000000e+00
0.00000000e+00 -3.10223833e-01]
[ 2.23288548e+01 2.11830534e+01 4.76501256e+01 0.00000000e+00
0.00000000e+00 -3.18106485e-09]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 7.62519679e+00
1.68533299e-09 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.68533299e-09
7.01814942e+00 0.00000000e+00]
[-1.52499725e-08 -3.10223833e-01 -3.18106485e-09 0.00000000e+00
0.00000000e+00 4.04565761e+00]] | [[33.52371793 19.9394493 22.32885482 0. 0. 0. ]
[19.9394493 33.4785173 21.18305335 0. 0. -0.31022385]
[22.32885482 21.18305335 47.65012559 0. 0. 0. ]
[ 0. 0. 0. 7.62519679 0. 0. ]
[ 0. 0. 0. 0. 7.01814942 0. ]
[ 0. -0.31022385 0. 0. 0. 4.04565762]] |
mp-823 | TiCo | 2 | 221 | 26.514513 | Full Formula (Ti1 Co1)
Reduced Formula: TiCo
abc : 2.981910 2.981910 2.981910
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Ti 0 0 0
1 Co 0.5 0.5 0.5 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_TiCo
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 2.98191015
_cell_length_b 2.98191015
_cell_length_c 2.98191015
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 221
_chemical_formula_structural TiCo
_chemical_formula_sum 'Ti1 Co1'
_cell_volume 26.5145133143
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ti Ti1 1 0.000000 0.000000 0.000000 0 . 1
Co Co2 1 0.500000 0.500000 0.500000 0 . 1
| Ti1 Co1
1.0
2.981910 0.000000 0.000000
0.000000 2.981910 0.000000
0.000000 0.000000 2.981910
Ti Co
1 1
direct
0.000000 0.000000 0.000000 Ti
0.500000 0.500000 0.500000 Co | 0.000317 | 61.41402 | 61.415968 | 61.417916 | 163.172025 | 163.172026 | 163.172026 | 0.332785 | [[ 0.00616147 -0.0020595 -0.00205932 0. 0. 0. ]
[-0.0020595 0.00616154 -0.00205935 0. 0. 0. ]
[-0.00205932 -0.00205935 0.00616183 0. 0. 0. ]
[ 0. 0. 0. 0.01617687 0. 0. ]
[ 0. 0. 0. 0. 0.01617687 0. ]
[ 0. 0. 0. 0. 0. 0.01617687]] | [[244.27285555 122.63211553 122.6223169 0. 0.
0. ]
[122.63211553 244.27045027 122.62202259 0. 0.
0. ]
[122.6223169 122.62202259 244.25201674 0. 0.
0. ]
[ 0. 0. 0. 61.81666435 0.
0. ]
[ 0. 0. 0. 0. 61.81664732
0. ]
[ 0. 0. 0. 0. 0.
61.81664376]] | [[244.27285555 122.63211553 122.6223169 0. 0.
0. ]
[122.63211553 244.27045027 122.62202259 0. 0.
0. ]
[122.6223169 122.62202259 244.25201674 0. 0.
0. ]
[ 0. 0. 0. 61.81666435 0.
0. ]
[ 0. 0. 0. 0. 61.81664732
0. ]
[ 0. 0. 0. 0. 0.
61.81664376]] |
mp-829 | AlPd | 2 | 221 | 29.192545 | Full Formula (Al1 Pd1)
Reduced Formula: AlPd
abc : 3.079101 3.079101 3.079101
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Al 0 0 0
1 Pd 0.5 0.5 0.5 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_AlPd
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.07910136
_cell_length_b 3.07910136
_cell_length_c 3.07910136
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 221
_chemical_formula_structural AlPd
_chemical_formula_sum 'Al1 Pd1'
_cell_volume 29.1925448856
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Al Al1 1 0.000000 0.000000 0.000000 0 . 1
Pd Pd2 1 0.500000 0.500000 0.500000 0 . 1
| Al1 Pd1
1.0
3.079101 0.000000 0.000000
0.000000 3.079101 0.000000
0.000000 0.000000 3.079101
Al Pd
1 1
direct
0.000000 0.000000 0.000000 Al
0.500000 0.500000 0.500000 Pd | 1.420365 | 45.579573 | 52.053538 | 58.527503 | 156.423388 | 156.423388 | 156.423388 | 0.350227 | [[ 0.01266019 -0.00526462 -0.00526461 0. 0. 0. ]
[-0.00526462 0.01266023 -0.00526464 0. 0. 0. ]
[-0.00526461 -0.00526464 0.01266023 0. 0. 0. ]
[ 0. 0. 0. 0.0126663 0. 0. ]
[ 0. 0. 0. 0. 0.01266629 0. ]
[ 0. 0. 0. 0. 0. 0.0126663 ]] | [[193.61593197 137.82723979 137.82720822 0. 0.
0. ]
[137.82723979 193.61563759 137.82722224 0. 0.
0. ]
[137.82720822 137.82722224 193.61558327 0. 0.
0. ]
[ 0. 0. 0. 78.94964963 0.
0. ]
[ 0. 0. 0. 0. 78.94969543
0. ]
[ 0. 0. 0. 0. 0.
78.94967485]] | [[193.61593197 137.82723979 137.82720822 0. 0.
0. ]
[137.82723979 193.61563759 137.82722224 0. 0.
0. ]
[137.82720822 137.82722224 193.61558327 0. 0.
0. ]
[ 0. 0. 0. 78.94964963 0.
0. ]
[ 0. 0. 0. 0. 78.94969543
0. ]
[ 0. 0. 0. 0. 0.
78.94967485]] |
mp-833 | CaPd2 | 24 | 227 | 466.597956 | Full Formula (Ca8 Pd16)
Reduced Formula: CaPd2
abc : 7.756175 7.756175 7.756175
angles: 90.000000 90.000000 90.000000
Sites (24)
# SP a b c
--- ---- ----- ----- -----
0 Ca 0.875 0.875 0.875
1 Ca 0.125 0.625 0.625
2 Ca 0.875 0.375 0.375
3 Ca 0.125 0.125 0.125
4 Ca 0.375 0.875 0.375
5 Ca 0.625 0.625 0.125
6 Ca 0.375 0.375 0.875
7 Ca 0.625 0.125 0.625
8 Pd 0.5 0.25 0.25
9 Pd 0.5 0 0
10 Pd 0.75 0.25 0
11 Pd 0.75 0 0.25
12 Pd 0.5 0.75 0.75
13 Pd 0.5 0.5 0.5
14 Pd 0.75 0.75 0.5
15 Pd 0.75 0.5 0.75
16 Pd 0 0.25 0.75
17 Pd 0 0 0.5
18 Pd 0.25 0.25 0.5
19 Pd 0.25 0 0.75
20 Pd 0 0.75 0.25
21 Pd 0 0.5 0
22 Pd 0.25 0.75 0
23 Pd 0.25 0.5 0.25 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_CaPd2
_symmetry_space_group_name_H-M Fd-3m
_cell_length_a 7.7561752
_cell_length_b 7.7561752
_cell_length_c 7.7561752
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 227
_chemical_formula_structural CaPd2
_chemical_formula_sum 'Ca8 Pd16'
_cell_volume 466.59795568
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ca Ca1 1 0.875000 0.875000 0.875000 0 . 1
Ca Ca2 1 0.125000 0.625000 0.625000 0 . 1
Ca Ca3 1 0.875000 0.375000 0.375000 0 . 1
Ca Ca4 1 0.125000 0.125000 0.125000 0 . 1
Ca Ca5 1 0.375000 0.875000 0.375000 0 . 1
Ca Ca6 1 0.625000 0.625000 0.125000 0 . 1
Ca Ca7 1 0.375000 0.375000 0.875000 0 . 1
Ca Ca8 1 0.625000 0.125000 0.625000 0 . 1
Pd Pd9 1 0.500000 0.250000 0.250000 0 . 1
Pd Pd10 1 0.500000 0.000000 0.000000 0 . 1
Pd Pd11 1 0.750000 0.250000 0.000000 0 . 1
Pd Pd12 1 0.750000 0.000000 0.250000 0 . 1
Pd Pd13 1 0.500000 0.750000 0.750000 0 . 1
Pd Pd14 1 0.500000 0.500000 0.500000 0 . 1
Pd Pd15 1 0.750000 0.750000 0.500000 0 . 1
Pd Pd16 1 0.750000 0.500000 0.750000 0 . 1
Pd Pd17 1 0.000000 0.250000 0.750000 0 . 1
Pd Pd18 1 0.000000 0.000000 0.500000 0 . 1
Pd Pd19 1 0.250000 0.250000 0.500000 0 . 1
Pd Pd20 1 0.250000 0.000000 0.750000 0 . 1
Pd Pd21 1 0.000000 0.750000 0.250000 0 . 1
Pd Pd22 1 0.000000 0.500000 0.000000 0 . 1
Pd Pd23 1 0.250000 0.750000 0.000000 0 . 1
Pd Pd24 1 0.250000 0.500000 0.250000 0 . 1
| Ca8 Pd16
1.0
7.756175 0.000000 0.000000
0.000000 7.756175 0.000000
0.000000 0.000000 7.756175
Ca Pd
8 16
direct
0.875000 0.875000 0.875000 Ca
0.125000 0.625000 0.625000 Ca
0.875000 0.375000 0.375000 Ca
0.125000 0.125000 0.125000 Ca
0.375000 0.875000 0.375000 Ca
0.625000 0.625000 0.125000 Ca
0.375000 0.375000 0.875000 Ca
0.625000 0.125000 0.625000 Ca
0.500000 0.250000 0.250000 Pd
0.500000 0.000000 0.000000 Pd
0.750000 0.250000 0.000000 Pd
0.750000 0.000000 0.250000 Pd
0.500000 0.750000 0.750000 Pd
0.500000 0.500000 0.500000 Pd
0.750000 0.750000 0.500000 Pd
0.750000 0.500000 0.750000 Pd
0.000000 0.250000 0.750000 Pd
0.000000 0.000000 0.500000 Pd
0.250000 0.250000 0.500000 Pd
0.250000 0.000000 0.750000 Pd
0.000000 0.750000 0.250000 Pd
0.000000 0.500000 0.000000 Pd
0.250000 0.750000 0.000000 Pd
0.250000 0.500000 0.250000 Pd | 0.333182 | 35.882794 | 37.078124 | 38.273455 | 94.25185 | 94.254724 | 94.257599 | 0.326111 | [[ 0.0135666 -0.00510114 -0.004894 0. 0. 0. ]
[-0.00510114 0.01357946 -0.00488862 0. 0. 0. ]
[-0.004894 -0.00488862 0.01323132 0. 0. 0. ]
[ 0. 0. 0. 0.02188687 0. 0. ]
[ 0. 0. 0. 0. 0.02188722 0. ]
[ 0. 0. 0. 0. 0. 0.02188694]] | [[129.84416548 76.20139008 76.18105893 0. 0.
0. ]
[ 76.20139008 129.65851804 76.09065994 0. 0.
0. ]
[ 76.18105893 76.09065994 131.8694851 0. 0.
0. ]
[ 0. 0. 0. 45.68948648 0.
0. ]
[ 0. 0. 0. 0. 45.68875522
0. ]
[ 0. 0. 0. 0. 0.
45.68934667]] | [[129.84416548 76.20139008 76.18105893 0. 0.
0. ]
[ 76.20139008 129.65851804 76.09065994 0. 0.
0. ]
[ 76.18105893 76.09065994 131.8694851 0. 0.
0. ]
[ 0. 0. 0. 45.68948648 0.
0. ]
[ 0. 0. 0. 0. 45.68875522
0. ]
[ 0. 0. 0. 0. 0.
45.68934667]] |
mp-8372 | CaSi2 | 3 | 164 | 64.804844 | Full Formula (Ca1 Si2)
Reduced Formula: CaSi2
abc : 3.889687 3.889687 4.945924
angles: 90.000000 90.000000 119.999992
Sites (3)
# SP a b c
--- ---- -------- -------- --------
0 Ca 0 0 0
1 Si 0.666667 0.333333 0.586748
2 Si 0.333333 0.666667 0.413252 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_CaSi2
_symmetry_space_group_name_H-M P-3m1
_cell_length_a 3.88968726
_cell_length_b 3.8896871746
_cell_length_c 4.94592405
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999992222
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 164
_chemical_formula_structural CaSi2
_chemical_formula_sum 'Ca1 Si2'
_cell_volume 64.8048437866
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ca Ca1 1 0.000000 0.000000 0.000000 0 . 1
Si Si2 1 0.666667 0.333333 0.586748 0 . 1
Si Si3 1 0.333333 0.666667 0.413252 0 . 1
| Ca1 Si2
1.0
3.889687 0.000000 0.000000
-1.944843 3.368568 0.000000
0.000000 0.000000 4.945924
Ca Si
1 2
direct
0.000000 0.000000 0.000000 Ca
0.666667 0.333333 0.586748 Si
0.333333 0.666667 0.413252 Si | 1.660884 | 30.061227 | 34.563441 | 39.065655 | 55.180267 | 59.683051 | 64.185835 | 0.257294 | [[ 1.15195707e-02 -5.43483459e-03 -2.71628733e-03 8.52879274e-03
-1.75656147e-05 -1.58705892e-05]
[-5.43483459e-03 1.15615618e-02 -2.77517351e-03 -8.59269276e-03
2.01969831e-05 1.32240873e-05]
[-2.71628733e-03 -2.77517351e-03 1.68938787e-02 8.47728552e-05
-1.26168684e-06 1.13951169e-06]
[ 8.52879274e-03 -8.59269276e-03 8.47728552e-05 3.37398386e-02
-4.27722841e-05 -2.60879845e-05]
[-1.75656147e-05 2.01969831e-05 -1.26168684e-06 -4.27722841e-05
3.30662080e-02 1.59268604e-02]
[-1.58705892e-05 1.32240873e-05 1.13951169e-06 -2.60879845e-05
1.59268604e-02 3.16527530e-02]] | [[ 1.35528507e+02 5.63259182e+01 3.11440233e+01 -1.99924699e+01
0.00000000e+00 2.68225067e-02]
[ 5.63259182e+01 1.35461583e+02 3.12075076e+01 2.01821072e+01
-2.55217350e-02 0.00000000e+00]
[ 3.11440233e+01 3.12075076e+01 6.93275227e+01 -9.90368517e-02
0.00000000e+00 0.00000000e+00]
[-1.99924699e+01 2.01821072e+01 -9.90368517e-02 3.98324341e+01
2.85730233e-02 0.00000000e+00]
[ 0.00000000e+00 -2.55217350e-02 0.00000000e+00 2.85730233e-02
3.99166747e+01 -2.00850214e+01]
[ 2.68225067e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00
-2.00850214e+01 4.16991140e+01]] | [[ 1.35528507e+02 5.63259182e+01 3.11440233e+01 -1.99924699e+01
0.00000000e+00 2.68225067e-02]
[ 5.63259182e+01 1.35461583e+02 3.12075076e+01 2.01821072e+01
-2.55217350e-02 0.00000000e+00]
[ 3.11440233e+01 3.12075076e+01 6.93275227e+01 -9.90368517e-02
0.00000000e+00 0.00000000e+00]
[-1.99924699e+01 2.01821072e+01 -9.90368517e-02 3.98324341e+01
2.85730233e-02 0.00000000e+00]
[ 0.00000000e+00 -2.55217350e-02 0.00000000e+00 2.85730233e-02
3.99166747e+01 -2.00850214e+01]
[ 2.68225067e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00
-2.00850214e+01 4.16991140e+01]] |
mp-839 | V3Au | 8 | 223 | 116.211783 | Full Formula (V6 Au2)
Reduced Formula: V3Au
abc : 4.879965 4.879965 4.879965
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- ---- ---- ----
0 V 0.5 0.25 0
1 V 0.5 0.75 0
2 V 0.25 0 0.5
3 V 0.75 0 0.5
4 V 0 0.5 0.25
5 V 0 0.5 0.75
6 Au 0.5 0.5 0.5
7 Au 0 0 0 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_V3Au
_symmetry_space_group_name_H-M Pm-3n
_cell_length_a 4.87996516
_cell_length_b 4.87996516
_cell_length_c 4.87996516
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 223
_chemical_formula_structural V3Au
_chemical_formula_sum 'V6 Au2'
_cell_volume 116.211782937
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
V V1 1 0.500000 0.250000 0.000000 0 . 1
V V2 1 0.500000 0.750000 0.000000 0 . 1
V V3 1 0.250000 0.000000 0.500000 0 . 1
V V4 1 0.750000 0.000000 0.500000 0 . 1
V V5 1 0.000000 0.500000 0.250000 0 . 1
V V6 1 0.000000 0.500000 0.750000 0 . 1
Au Au7 1 0.500000 0.500000 0.500000 0 . 1
Au Au8 1 0.000000 0.000000 0.000000 0 . 1
| V6 Au2
1.0
4.879965 0.000000 0.000000
0.000000 4.879965 0.000000
0.000000 0.000000 4.879965
V Au
6 2
direct
0.500000 0.250000 0.000000 V
0.500000 0.750000 0.000000 V
0.250000 0.000000 0.500000 V
0.750000 0.000000 0.500000 V
0.000000 0.500000 0.250000 V
0.000000 0.500000 0.750000 V
0.500000 0.500000 0.500000 Au
0.000000 0.000000 0.000000 Au | 0.900869 | 66.731656 | 72.743303 | 78.754951 | 186.333587 | 186.333587 | 186.333587 | 0.32728 | [[ 0.00338411 -0.00079762 -0.0007976 0. 0. 0. ]
[-0.00079762 0.00338415 -0.0007976 0. 0. 0. ]
[-0.0007976 -0.0007976 0.00338409 0. 0. 0. ]
[ 0. 0. 0. 0.01939982 0. 0. ]
[ 0. 0. 0. 0. 0.01940016 0. ]
[ 0. 0. 0. 0. 0. 0.01940007]] | [[345.75795558 106.62170806 106.62190911 0. 0.
0. ]
[106.62170806 345.75427311 106.62141548 0. 0.
0. ]
[106.62190911 106.62141548 345.75999238 0. 0.
0. ]
[ 0. 0. 0. 51.54686602 0.
0. ]
[ 0. 0. 0. 0. 51.54595656
0. ]
[ 0. 0. 0. 0. 0.
51.54620366]] | [[345.75795558 106.62170806 106.62190911 0. 0.
0. ]
[106.62170806 345.75427311 106.62141548 0. 0.
0. ]
[106.62190911 106.62141548 345.75999238 0. 0.
0. ]
[ 0. 0. 0. 51.54686602 0.
0. ]
[ 0. 0. 0. 0. 51.54595656
0. ]
[ 0. 0. 0. 0. 0.
51.54620366]] |
mp-841 | Li2O2 | 8 | 194 | 67.345858 | Full Formula (Li4 O4)
Reduced Formula: Li2O2
abc : 3.177556 3.177556 7.701831
angles: 90.000000 90.000000 120.000002
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Li 0 0 0
1 Li 0 0 0.5
2 Li 0.333333 0.666667 0.25
3 Li 0.666667 0.333333 0.75
4 O 0.333333 0.666667 0.649356
5 O 0.666667 0.333333 0.149356
6 O 0.666667 0.333333 0.350644
7 O 0.333333 0.666667 0.850644 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Li2O2
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 3.17755557
_cell_length_b 3.1775553252
_cell_length_c 7.70183118
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000002653
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Li2O2
_chemical_formula_sum 'Li4 O4'
_cell_volume 67.3458579919
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Li Li1 1 0.000000 0.000000 0.000000 0 . 1
Li Li2 1 0.000000 0.000000 0.500000 0 . 1
Li Li3 1 0.333333 0.666667 0.250000 0 . 1
Li Li4 1 0.666667 0.333333 0.750000 0 . 1
O O5 1 0.333333 0.666667 0.649356 0 . 1
O O6 1 0.666667 0.333333 0.149356 0 . 1
O O7 1 0.666667 0.333333 0.350644 0 . 1
O O8 1 0.333333 0.666667 0.850644 0 . 1
| Li4 O4
1.0
3.177556 0.000000 0.000000
-1.588778 2.751844 0.000000
0.000000 0.000000 7.701831
Li O
4 4
direct
0.000000 0.000000 0.000000 Li
0.000000 0.000000 0.500000 Li
0.333333 0.666667 0.250000 Li
0.666667 0.333333 0.750000 Li
0.333333 0.666667 0.649356 O
0.666667 0.333333 0.149356 O
0.666667 0.333333 0.350644 O
0.333333 0.666667 0.850644 O | 0.547 | 47.268 | 49.817 | 52.367 | 72.477 | 72.768 | 73.059 | 0.221 | [[ 6.96840971e-03 -2.33707478e-03 -3.75018918e-04 -2.11893052e-08
0.00000000e+00 -2.38100146e-07]
[-2.33707478e-03 6.97624270e-03 -3.62611711e-04 -2.04882736e-08
0.00000000e+00 1.93338624e-08]
[-3.75018918e-04 -3.62611711e-04 6.00227229e-03 3.39140170e-07
0.00000000e+00 -6.44022834e-07]
[-2.11893052e-08 -2.04882736e-08 3.39140170e-07 2.82509817e-02
0.00000000e+00 -3.63885546e-11]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.82813428e-02 0.00000000e+00]
[-2.38100146e-07 1.93338624e-08 -6.44022834e-07 -3.63885546e-11
0.00000000e+00 1.85525316e-02]] | [[ 1.62753e+02 5.52250e+01 1.35050e+01 0.00000e+00 0.00000e+00
2.50000e-03]
[ 5.52250e+01 1.62534e+02 1.32695e+01 0.00000e+00 0.00000e+00
1.00000e-03]
[ 1.35050e+01 1.32695e+01 1.68249e+02 -2.00000e-03 0.00000e+00
6.00000e-03]
[ 0.00000e+00 0.00000e+00 -2.00000e-03 3.53970e+01 0.00000e+00
0.00000e+00]
[ 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 3.53590e+01
0.00000e+00]
[ 2.50000e-03 1.00000e-03 6.00000e-03 0.00000e+00 0.00000e+00
5.39010e+01]] | [[ 1.62753e+02 5.52250e+01 1.35050e+01 0.00000e+00 0.00000e+00
2.50000e-03]
[ 5.52250e+01 1.62534e+02 1.32695e+01 0.00000e+00 0.00000e+00
1.00000e-03]
[ 1.35050e+01 1.32695e+01 1.68249e+02 -2.00000e-03 0.00000e+00
6.00000e-03]
[ 0.00000e+00 0.00000e+00 -2.00000e-03 3.53970e+01 0.00000e+00
0.00000e+00]
[ 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 3.53590e+01
0.00000e+00]
[ 2.50000e-03 1.00000e-03 6.00000e-03 0.00000e+00 0.00000e+00
5.39010e+01]] |
mp-842 | CaPt2 | 24 | 227 | 460.854934 | Full Formula (Ca8 Pt16)
Reduced Formula: CaPt2
abc : 7.724222 7.724222 7.724222
angles: 90.000000 90.000000 90.000000
Sites (24)
# SP a b c
--- ---- ----- ----- -----
0 Ca 0.625 0.625 0.125
1 Ca 0.875 0.875 0.875
2 Ca 0.625 0.125 0.625
3 Ca 0.875 0.375 0.375
4 Ca 0.125 0.625 0.625
5 Ca 0.375 0.875 0.375
6 Ca 0.125 0.125 0.125
7 Ca 0.375 0.375 0.875
8 Pt 0 0.5 0
9 Pt 0.75 0.5 0.75
10 Pt 0 0.25 0.75
11 Pt 0.75 0.25 0
12 Pt 0 0 0.5
13 Pt 0.75 0 0.25
14 Pt 0 0.75 0.25
15 Pt 0.75 0.75 0.5
16 Pt 0.5 0.5 0.5
17 Pt 0.25 0.5 0.25
18 Pt 0.5 0.25 0.25
19 Pt 0.25 0.25 0.5
20 Pt 0.5 0 0
21 Pt 0.25 0 0.75
22 Pt 0.5 0.75 0.75
23 Pt 0.25 0.75 0 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_CaPt2
_symmetry_space_group_name_H-M Fd-3m
_cell_length_a 7.724222
_cell_length_b 7.724222
_cell_length_c 7.724222
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 227
_chemical_formula_structural CaPt2
_chemical_formula_sum 'Ca8 Pt16'
_cell_volume 460.854934243
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ca Ca1 1 0.625000 0.625000 0.125000 0 . 1
Ca Ca2 1 0.875000 0.875000 0.875000 0 . 1
Ca Ca3 1 0.625000 0.125000 0.625000 0 . 1
Ca Ca4 1 0.875000 0.375000 0.375000 0 . 1
Ca Ca5 1 0.125000 0.625000 0.625000 0 . 1
Ca Ca6 1 0.375000 0.875000 0.375000 0 . 1
Ca Ca7 1 0.125000 0.125000 0.125000 0 . 1
Ca Ca8 1 0.375000 0.375000 0.875000 0 . 1
Pt Pt9 1 0.000000 0.500000 0.000000 0 . 1
Pt Pt10 1 0.750000 0.500000 0.750000 0 . 1
Pt Pt11 1 0.000000 0.250000 0.750000 0 . 1
Pt Pt12 1 0.750000 0.250000 0.000000 0 . 1
Pt Pt13 1 0.000000 0.000000 0.500000 0 . 1
Pt Pt14 1 0.750000 0.000000 0.250000 0 . 1
Pt Pt15 1 0.000000 0.750000 0.250000 0 . 1
Pt Pt16 1 0.750000 0.750000 0.500000 0 . 1
Pt Pt17 1 0.500000 0.500000 0.500000 0 . 1
Pt Pt18 1 0.250000 0.500000 0.250000 0 . 1
Pt Pt19 1 0.500000 0.250000 0.250000 0 . 1
Pt Pt20 1 0.250000 0.250000 0.500000 0 . 1
Pt Pt21 1 0.500000 0.000000 0.000000 0 . 1
Pt Pt22 1 0.250000 0.000000 0.750000 0 . 1
Pt Pt23 1 0.500000 0.750000 0.750000 0 . 1
Pt Pt24 1 0.250000 0.750000 0.000000 0 . 1
| Ca8 Pt16
1.0
7.724222 0.000000 0.000000
0.000000 7.724222 0.000000
0.000000 0.000000 7.724222
Ca Pt
8 16
direct
0.625000 0.625000 0.125000 Ca
0.875000 0.875000 0.875000 Ca
0.625000 0.125000 0.625000 Ca
0.875000 0.375000 0.375000 Ca
0.125000 0.625000 0.625000 Ca
0.375000 0.875000 0.375000 Ca
0.125000 0.125000 0.125000 Ca
0.375000 0.375000 0.875000 Ca
0.000000 0.500000 0.000000 Pt
0.750000 0.500000 0.750000 Pt
0.000000 0.250000 0.750000 Pt
0.750000 0.250000 0.000000 Pt
0.000000 0.000000 0.500000 Pt
0.750000 0.000000 0.250000 Pt
0.000000 0.750000 0.250000 Pt
0.750000 0.750000 0.500000 Pt
0.500000 0.500000 0.500000 Pt
0.250000 0.500000 0.250000 Pt
0.500000 0.250000 0.250000 Pt
0.250000 0.250000 0.500000 Pt
0.500000 0.000000 0.000000 Pt
0.250000 0.000000 0.750000 Pt
0.500000 0.750000 0.750000 Pt
0.250000 0.750000 0.000000 Pt | 0.264303 | 57.545648 | 59.06659 | 60.587531 | 132.034556 | 132.03465 | 132.034745 | 0.305348 | [[ 0.00829224 -0.00288415 -0.00288778 0. 0. 0. ]
[-0.00288415 0.00829224 -0.0028882 0. 0. 0. ]
[-0.00288778 -0.0028882 0.00830954 0. 0. 0. ]
[ 0. 0. 0. 0.01404654 0. 0. ]
[ 0. 0. 0. 0. 0.01405106 0. ]
[ 0. 0. 0. 0. 0. 0.01405109]] | [[191.76413201 102.29362346 102.197787 0. 0.
0. ]
[102.29362346 191.7718633 102.20497714 0. 0.
0. ]
[102.197787 102.20497714 191.38393053 0. 0.
0. ]
[ 0. 0. 0. 71.19191174 0.
0. ]
[ 0. 0. 0. 0. 71.1690252
0. ]
[ 0. 0. 0. 0. 0.
71.16886996]] | [[191.76413201 102.29362346 102.197787 0. 0.
0. ]
[102.29362346 191.7718633 102.20497714 0. 0.
0. ]
[102.197787 102.20497714 191.38393053 0. 0.
0. ]
[ 0. 0. 0. 71.19191174 0.
0. ]
[ 0. 0. 0. 0. 71.1690252
0. ]
[ 0. 0. 0. 0. 0.
71.16886996]] |
mp-846 | Hf2Al3 | 40 | 43 | 729.677275 | Full Formula (Hf16 Al24)
Reduced Formula: Hf2Al3
abc : 5.530838 13.819942 9.546269
angles: 90.000000 90.000000 90.000000
Sites (40)
# SP a b c
--- ---- -------- -------- --------
0 Hf 0.505696 0.197065 0.934706
1 Hf 0.505696 0.302935 0.565294
2 Hf 0.255696 0.447065 0.815294
3 Hf 0.755696 0.052935 0.184706
4 Hf 0.505696 0.697065 0.434706
5 Hf 0.505696 0.802935 0.065294
6 Hf 0.255696 0.947065 0.315294
7 Hf 0.755696 0.552935 0.684706
8 Hf 0.005696 0.197065 0.434706
9 Hf 0.005696 0.302935 0.065294
10 Hf 0.755696 0.447065 0.315294
11 Hf 0.255696 0.052935 0.684706
12 Hf 0.005696 0.697065 0.934706
13 Hf 0.005696 0.802935 0.565294
14 Hf 0.755696 0.947065 0.815294
15 Hf 0.255696 0.552935 0.184706
16 Al 0.124923 0.25 0.75
17 Al 0.874923 0 0.5
18 Al 0.496843 0.114202 0.432396
19 Al 0.496843 0.385798 0.067604
20 Al 0.746843 0.364202 0.817604
21 Al 0.746843 0.135798 0.682396
22 Al 0.124923 0.75 0.25
23 Al 0.874923 0.5 0
24 Al 0.496843 0.614202 0.932396
25 Al 0.496843 0.885798 0.567604
26 Al 0.746843 0.864202 0.317604
27 Al 0.746843 0.635798 0.182396
28 Al 0.624923 0.25 0.25
29 Al 0.374923 0 0
30 Al 0.996843 0.114202 0.932396
31 Al 0.996843 0.385798 0.567604
32 Al 0.246843 0.364202 0.317604
33 Al 0.246843 0.135798 0.182396
34 Al 0.624923 0.75 0.75
35 Al 0.374923 0.5 0.5
36 Al 0.996843 0.614202 0.432396
37 Al 0.996843 0.885798 0.067604
38 Al 0.246843 0.864202 0.817604
39 Al 0.246843 0.635798 0.682396 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Hf2Al3
_symmetry_space_group_name_H-M F2dd
_cell_length_a 5.53083801
_cell_length_b 13.81994154
_cell_length_c 9.54626918
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 43
_chemical_formula_structural Hf2Al3
_chemical_formula_sum 'Hf16 Al24'
_cell_volume 729.677275142
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Hf Hf1 1 0.505696 0.197065 0.934706 0 . 1
Hf Hf2 1 0.505696 0.302935 0.565294 0 . 1
Hf Hf3 1 0.255696 0.447065 0.815294 0 . 1
Hf Hf4 1 0.755696 0.052935 0.184706 0 . 1
Hf Hf5 1 0.505696 0.697065 0.434706 0 . 1
Hf Hf6 1 0.505696 0.802935 0.065294 0 . 1
Hf Hf7 1 0.255696 0.947065 0.315294 0 . 1
Hf Hf8 1 0.755696 0.552935 0.684706 0 . 1
Hf Hf9 1 0.005696 0.197065 0.434706 0 . 1
Hf Hf10 1 0.005696 0.302935 0.065294 0 . 1
Hf Hf11 1 0.755696 0.447065 0.315294 0 . 1
Hf Hf12 1 0.255696 0.052935 0.684706 0 . 1
Hf Hf13 1 0.005696 0.697065 0.934706 0 . 1
Hf Hf14 1 0.005696 0.802935 0.565294 0 . 1
Hf Hf15 1 0.755696 0.947065 0.815294 0 . 1
Hf Hf16 1 0.255696 0.552935 0.184706 0 . 1
Al Al17 1 0.124923 0.250000 0.750000 0 . 1
Al Al18 1 0.874923 0.000000 0.500000 0 . 1
Al Al19 1 0.496843 0.114202 0.432396 0 . 1
Al Al20 1 0.496843 0.385798 0.067604 0 . 1
Al Al21 1 0.746843 0.364202 0.817604 0 . 1
Al Al22 1 0.746843 0.135798 0.682396 0 . 1
Al Al23 1 0.124923 0.750000 0.250000 0 . 1
Al Al24 1 0.874923 0.500000 0.000000 0 . 1
Al Al25 1 0.496843 0.614202 0.932396 0 . 1
Al Al26 1 0.496843 0.885798 0.567604 0 . 1
Al Al27 1 0.746843 0.864202 0.317604 0 . 1
Al Al28 1 0.746843 0.635798 0.182396 0 . 1
Al Al29 1 0.624923 0.250000 0.250000 0 . 1
Al Al30 1 0.374923 0.000000 0.000000 0 . 1
Al Al31 1 0.996843 0.114202 0.932396 0 . 1
Al Al32 1 0.996843 0.385798 0.567604 0 . 1
Al Al33 1 0.246843 0.364202 0.317604 0 . 1
Al Al34 1 0.246843 0.135798 0.182396 0 . 1
Al Al35 1 0.624923 0.750000 0.750000 0 . 1
Al Al36 1 0.374923 0.500000 0.500000 0 . 1
Al Al37 1 0.996843 0.614202 0.432396 0 . 1
Al Al38 1 0.996843 0.885798 0.067604 0 . 1
Al Al39 1 0.246843 0.864202 0.817604 0 . 1
Al Al40 1 0.246843 0.635798 0.682396 0 . 1
| Hf16 Al24
1.0
5.530838 0.000000 0.000000
0.000000 13.819942 0.000000
0.000000 0.000000 9.546269
Hf Al
16 24
direct
0.505696 0.197065 0.934706 Hf
0.505696 0.302935 0.565294 Hf
0.255696 0.447065 0.815294 Hf
0.755696 0.052935 0.184706 Hf
0.505696 0.697065 0.434706 Hf
0.505696 0.802935 0.065294 Hf
0.255696 0.947065 0.315294 Hf
0.755696 0.552935 0.684706 Hf
0.005696 0.197065 0.434706 Hf
0.005696 0.302935 0.065294 Hf
0.755696 0.447065 0.315294 Hf
0.255696 0.052935 0.684706 Hf
0.005696 0.697065 0.934706 Hf
0.005696 0.802935 0.565294 Hf
0.755696 0.947065 0.815294 Hf
0.255696 0.552935 0.184706 Hf
0.124923 0.250000 0.750000 Al
0.874923 0.000000 0.500000 Al
0.496843 0.114202 0.432396 Al
0.496843 0.385798 0.067604 Al
0.746843 0.364202 0.817604 Al
0.746843 0.135798 0.682396 Al
0.124923 0.750000 0.250000 Al
0.874923 0.500000 0.000000 Al
0.496843 0.614202 0.932396 Al
0.496843 0.885798 0.567604 Al
0.746843 0.864202 0.317604 Al
0.746843 0.635798 0.182396 Al
0.624923 0.250000 0.250000 Al
0.374923 0.000000 0.000000 Al
0.996843 0.114202 0.932396 Al
0.996843 0.385798 0.567604 Al
0.246843 0.364202 0.317604 Al
0.246843 0.135798 0.182396 Al
0.624923 0.750000 0.750000 Al
0.374923 0.500000 0.500000 Al
0.996843 0.614202 0.432396 Al
0.996843 0.885798 0.067604 Al
0.246843 0.864202 0.817604 Al
0.246843 0.635798 0.682396 Al | 0.367035 | 64.590727 | 66.96123 | 69.331733 | 113.945531 | 113.947333 | 113.949134 | 0.254303 | [[ 4.67612606e-03 -8.40759507e-04 -9.38571895e-04 0.00000000e+00
0.00000000e+00 8.18489494e-06]
[-8.40759507e-04 5.60787622e-03 -1.81310241e-03 0.00000000e+00
0.00000000e+00 -8.09512464e-06]
[-9.38571895e-04 -1.81310241e-03 5.67698835e-03 0.00000000e+00
0.00000000e+00 7.62791178e-07]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.39057614e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.29526563e-02 0.00000000e+00]
[ 8.18489494e-06 -8.09512464e-06 7.62791178e-07 0.00000000e+00
0.00000000e+00 2.44808429e-02]] | [[ 2.34615932e+02 5.32100342e+01 5.57829591e+01 0.00000000e+00
0.00000000e+00 -6.25842683e-02]
[ 5.32100342e+01 2.10922060e+02 7.61609279e+01 0.00000000e+00
0.00000000e+00 4.95827267e-02]
[ 5.57829591e+01 7.61609279e+01 2.09696375e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 7.19126389e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
7.72042410e+01 0.00000000e+00]
[-6.25842683e-02 4.95827267e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 4.08483041e+01]] | [[ 2.09696375e+02 7.61609279e+01 5.57829591e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 7.61609279e+01 2.10922060e+02 5.32100342e+01 4.95827267e-02
0.00000000e+00 0.00000000e+00]
[ 5.57829591e+01 5.32100342e+01 2.34615932e+02 -6.25842683e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 4.95827267e-02 -6.25842683e-02 4.08483041e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
7.72042410e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 7.19126389e+01]] |
mp-8462 | Hf3Al2 | 20 | 136 | 396.008927 | Full Formula (Hf12 Al8)
Reduced Formula: Hf3Al2
abc : 7.574274 7.574274 6.902762
angles: 90.000000 90.000000 90.000000
Sites (20)
# SP a b c
--- ---- -------- -------- --------
0 Hf 0.34601 0.34601 0
1 Hf 0.15399 0.84601 0.5
2 Hf 0.84601 0.15399 0.5
3 Hf 0.65399 0.65399 0
4 Hf 0.203465 0.796535 0
5 Hf 0.703465 0.703465 0.5
6 Hf 0.296535 0.296535 0.5
7 Hf 0.796535 0.203465 0
8 Hf 0 0.5 0.25
9 Hf 0 0.5 0.75
10 Hf 0.5 0 0.25
11 Hf 0.5 0 0.75
12 Al 0.121281 0.121281 0.208728
13 Al 0.378719 0.621281 0.708728
14 Al 0.621281 0.378719 0.708728
15 Al 0.878719 0.878719 0.208728
16 Al 0.621281 0.378719 0.291272
17 Al 0.378719 0.621281 0.291272
18 Al 0.121281 0.121281 0.791272
19 Al 0.878719 0.878719 0.791272 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Hf3Al2
_symmetry_space_group_name_H-M 'P4_2/mnm'
_cell_length_a 7.57427423
_cell_length_b 7.57427423
_cell_length_c 6.90276242
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 136
_chemical_formula_structural Hf3Al2
_chemical_formula_sum 'Hf12 Al8'
_cell_volume 396.008926781
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Hf Hf1 1 0.346010 0.346010 0.000000 0 . 1
Hf Hf2 1 0.153990 0.846010 0.500000 0 . 1
Hf Hf3 1 0.846010 0.153990 0.500000 0 . 1
Hf Hf4 1 0.653990 0.653990 0.000000 0 . 1
Hf Hf5 1 0.203465 0.796535 0.000000 0 . 1
Hf Hf6 1 0.703465 0.703465 0.500000 0 . 1
Hf Hf7 1 0.296535 0.296535 0.500000 0 . 1
Hf Hf8 1 0.796535 0.203465 0.000000 0 . 1
Hf Hf9 1 0.000000 0.500000 0.250000 0 . 1
Hf Hf10 1 0.000000 0.500000 0.750000 0 . 1
Hf Hf11 1 0.500000 0.000000 0.250000 0 . 1
Hf Hf12 1 0.500000 0.000000 0.750000 0 . 1
Al Al13 1 0.121281 0.121281 0.208728 0 . 1
Al Al14 1 0.378719 0.621281 0.708728 0 . 1
Al Al15 1 0.621281 0.378719 0.708728 0 . 1
Al Al16 1 0.878719 0.878719 0.208728 0 . 1
Al Al17 1 0.621281 0.378719 0.291272 0 . 1
Al Al18 1 0.378719 0.621281 0.291272 0 . 1
Al Al19 1 0.121281 0.121281 0.791272 0 . 1
Al Al20 1 0.878719 0.878719 0.791272 0 . 1
| Hf12 Al8
1.0
7.574274 0.000000 0.000000
0.000000 7.574274 0.000000
0.000000 0.000000 6.902762
Hf Al
12 8
direct
0.346010 0.346010 0.000000 Hf
0.153990 0.846010 0.500000 Hf
0.846010 0.153990 0.500000 Hf
0.653990 0.653990 0.000000 Hf
0.203465 0.796535 0.000000 Hf
0.703465 0.703465 0.500000 Hf
0.296535 0.296535 0.500000 Hf
0.796535 0.203465 0.000000 Hf
0.000000 0.500000 0.250000 Hf
0.000000 0.500000 0.750000 Hf
0.500000 0.000000 0.250000 Hf
0.500000 0.000000 0.750000 Hf
0.121281 0.121281 0.208728 Al
0.378719 0.621281 0.708728 Al
0.621281 0.378719 0.708728 Al
0.878719 0.878719 0.208728 Al
0.621281 0.378719 0.291272 Al
0.378719 0.621281 0.291272 Al
0.121281 0.121281 0.791272 Al
0.878719 0.878719 0.791272 Al | 0.461005 | 60.985101 | 63.795199 | 66.605297 | 114.979006 | 114.991694 | 115.004383 | 0.265901 | [[ 7.22821013e-03 -8.44630482e-04 -3.54863380e-03 -1.15497910e-06
0.00000000e+00 0.00000000e+00]
[-8.44630482e-04 7.22767850e-03 -3.55179338e-03 -3.95883785e-06
0.00000000e+00 0.00000000e+00]
[-3.54863380e-03 -3.55179338e-03 1.01314666e-02 5.36784010e-06
0.00000000e+00 0.00000000e+00]
[-1.15497910e-06 -3.95883785e-06 5.36784010e-06 1.21845618e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.21852375e-02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.42408888e-02]] | [[ 1.90256891e+02 6.64243264e+01 8.99255310e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 6.64243264e+01 1.90344229e+02 8.99947520e+01 2.84936967e-02
0.00000000e+00 0.00000000e+00]
[ 8.99255310e+01 8.99947520e+01 1.61749111e+02 -3.34937467e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 2.84936967e-02 -3.34937467e-02 8.20710923e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
8.20665173e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 7.02203362e+01]] | [[ 1.90256891e+02 6.64243264e+01 8.99255310e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 6.64243264e+01 1.90344229e+02 8.99947520e+01 2.84936967e-02
0.00000000e+00 0.00000000e+00]
[ 8.99255310e+01 8.99947520e+01 1.61749111e+02 -3.34937467e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 2.84936967e-02 -3.34937467e-02 8.20710923e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
8.20665173e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 7.02203362e+01]] |
mp-8484 | ZnO2 | 12 | 205 | 121.604328 | Full Formula (Zn4 O8)
Reduced Formula: ZnO2
abc : 4.954308 4.954308 4.954308
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Zn 0 0.5 0.5
1 Zn 0.5 0.5 0
2 Zn 0.5 0 0.5
3 Zn 0 0 0
4 O 0.412601 0.087399 0.912601
5 O 0.087399 0.912601 0.412601
6 O 0.912601 0.412601 0.087399
7 O 0.587399 0.587399 0.587399
8 O 0.412601 0.412601 0.412601
9 O 0.087399 0.587399 0.912601
10 O 0.912601 0.087399 0.587399
11 O 0.587399 0.912601 0.087399 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_ZnO2
_symmetry_space_group_name_H-M Pa3
_cell_length_a 4.95430809
_cell_length_b 4.95430809
_cell_length_c 4.95430809
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 205
_chemical_formula_structural ZnO2
_chemical_formula_sum 'Zn4 O8'
_cell_volume 121.604327616
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Zn Zn1 1 0.000000 0.500000 0.500000 0 . 1
Zn Zn2 1 0.500000 0.500000 0.000000 0 . 1
Zn Zn3 1 0.500000 0.000000 0.500000 0 . 1
Zn Zn4 1 0.000000 0.000000 0.000000 0 . 1
O O5 1 0.412601 0.087399 0.912601 0 . 1
O O6 1 0.087399 0.912601 0.412601 0 . 1
O O7 1 0.912601 0.412601 0.087399 0 . 1
O O8 1 0.587399 0.587399 0.587399 0 . 1
O O9 1 0.412601 0.412601 0.412601 0 . 1
O O10 1 0.087399 0.587399 0.912601 0 . 1
O O11 1 0.912601 0.087399 0.587399 0 . 1
O O12 1 0.587399 0.912601 0.087399 0 . 1
| Zn4 O8
1.0
4.954308 0.000000 0.000000
0.000000 4.954308 0.000000
0.000000 0.000000 4.954308
Zn O
4 8
direct
0.000000 0.500000 0.500000 Zn
0.500000 0.500000 0.000000 Zn
0.500000 0.000000 0.500000 Zn
0.000000 0.000000 0.000000 Zn
0.412601 0.087399 0.912601 O
0.087399 0.912601 0.412601 O
0.912601 0.412601 0.087399 O
0.587399 0.587399 0.587399 O
0.412601 0.412601 0.412601 O
0.087399 0.587399 0.912601 O
0.912601 0.087399 0.587399 O
0.587399 0.912601 0.087399 O | 0.032 | 61.978 | 62.175 | 62.371 | 140.267 | 140.267 | 140.267 | 0.307 | [[ 6.70147996e-03 -2.16251001e-03 -2.16256078e-03 0.00000000e+00
-5.05032629e-08 -1.79092121e-08]
[-2.16251001e-03 6.70148186e-03 -2.16252055e-03 0.00000000e+00
1.62969691e-08 -1.79095296e-08]
[-2.16256078e-03 -2.16252055e-03 6.70145890e-03 0.00000000e+00
1.62973516e-08 -1.79089739e-08]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.50724987e-02
0.00000000e+00 0.00000000e+00]
[-5.05032629e-08 1.62969691e-08 1.62973516e-08 0.00000000e+00
1.50722715e-02 1.34966254e-13]
[-1.79092121e-08 -1.79095296e-08 -1.79089739e-08 0.00000000e+00
1.34966254e-13 1.50724987e-02]] | [[2.154780e+02 1.026615e+02 1.026630e+02 0.000000e+00 5.000000e-04
5.000000e-04]
[1.026615e+02 2.154770e+02 1.026620e+02 0.000000e+00 0.000000e+00
5.000000e-04]
[1.026630e+02 1.026620e+02 2.154790e+02 0.000000e+00 0.000000e+00
5.000000e-04]
[0.000000e+00 0.000000e+00 0.000000e+00 6.634600e+01 0.000000e+00
0.000000e+00]
[5.000000e-04 0.000000e+00 0.000000e+00 0.000000e+00 6.634700e+01
0.000000e+00]
[5.000000e-04 5.000000e-04 5.000000e-04 0.000000e+00 0.000000e+00
6.634600e+01]] | [[2.154780e+02 1.026615e+02 1.026630e+02 0.000000e+00 5.000000e-04
5.000000e-04]
[1.026615e+02 2.154770e+02 1.026620e+02 0.000000e+00 0.000000e+00
5.000000e-04]
[1.026630e+02 1.026620e+02 2.154790e+02 0.000000e+00 0.000000e+00
5.000000e-04]
[0.000000e+00 0.000000e+00 0.000000e+00 6.634600e+01 0.000000e+00
0.000000e+00]
[5.000000e-04 0.000000e+00 0.000000e+00 0.000000e+00 6.634700e+01
0.000000e+00]
[5.000000e-04 5.000000e-04 5.000000e-04 0.000000e+00 0.000000e+00
6.634600e+01]] |
mp-8487 | CaSbPt | 12 | 62 | 273.766245 | Full Formula (Ca4 Sb4 Pt4)
Reduced Formula: CaSbPt
abc : 4.638178 7.406816 7.968946
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- -------- --------
0 Ca 0.75 0.992065 0.302181
1 Ca 0.25 0.007935 0.697819
2 Ca 0.75 0.492065 0.197819
3 Ca 0.25 0.507935 0.802181
4 Sb 0.75 0.313727 0.590543
5 Sb 0.25 0.186273 0.090543
6 Sb 0.25 0.686273 0.409457
7 Sb 0.75 0.813727 0.909457
8 Pt 0.25 0.802453 0.084831
9 Pt 0.25 0.302453 0.415169
10 Pt 0.75 0.697547 0.584831
11 Pt 0.75 0.197547 0.915169 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_CaSbPt
_symmetry_space_group_name_H-M Pmnb
_cell_length_a 4.63817838
_cell_length_b 7.40681596
_cell_length_c 7.96894625
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 62
_chemical_formula_structural CaSbPt
_chemical_formula_sum 'Ca4 Sb4 Pt4'
_cell_volume 273.766244525
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ca Ca1 1 0.750000 0.992065 0.302181 0 . 1
Ca Ca2 1 0.250000 0.007935 0.697819 0 . 1
Ca Ca3 1 0.750000 0.492065 0.197819 0 . 1
Ca Ca4 1 0.250000 0.507935 0.802181 0 . 1
Sb Sb5 1 0.750000 0.313727 0.590543 0 . 1
Sb Sb6 1 0.250000 0.186273 0.090543 0 . 1
Sb Sb7 1 0.250000 0.686273 0.409457 0 . 1
Sb Sb8 1 0.750000 0.813727 0.909457 0 . 1
Pt Pt9 1 0.250000 0.802453 0.084831 0 . 1
Pt Pt10 1 0.250000 0.302453 0.415169 0 . 1
Pt Pt11 1 0.750000 0.697547 0.584831 0 . 1
Pt Pt12 1 0.750000 0.197547 0.915169 0 . 1
| Ca4 Sb4 Pt4
1.0
4.638178 0.000000 0.000000
0.000000 7.406816 0.000000
0.000000 0.000000 7.968946
Ca Sb Pt
4 4 4
direct
0.750000 0.992065 0.302181 Ca
0.250000 0.007935 0.697819 Ca
0.750000 0.492065 0.197819 Ca
0.250000 0.507935 0.802181 Ca
0.750000 0.313727 0.590543 Sb
0.250000 0.186273 0.090543 Sb
0.250000 0.686273 0.409457 Sb
0.750000 0.813727 0.909457 Sb
0.250000 0.802453 0.084831 Pt
0.250000 0.302453 0.415169 Pt
0.750000 0.697547 0.584831 Pt
0.750000 0.197547 0.915169 Pt | 0.28043 | 34.249706 | 35.018553 | 35.787399 | 79.865707 | 82.099839 | 84.333972 | 0.31328 | [[ 0.01153718 -0.00344077 -0.00154294 0. 0. 0. ]
[-0.00344077 0.01147996 -0.00540541 0. 0. 0. ]
[-0.00154294 -0.00540541 0.01028213 0. 0. 0. ]
[ 0. 0. 0. 0.02286641 0. 0. ]
[ 0. 0. 0. 0. 0.03661947 0. ]
[ 0. 0. 0. 0. 0. 0.02824959]] | [[108.54486841 53.42762574 44.37570851 0. 0.
0. ]
[ 53.42762574 142.06163548 82.70048382 0. 0.
0. ]
[ 44.37570851 82.70048382 147.39160621 0. 0.
0. ]
[ 0. 0. 0. 43.73227758 0.
0. ]
[ 0. 0. 0. 0. 27.30787594
0. ]
[ 0. 0. 0. 0. 0.
35.39874363]] | [[147.39160621 44.37570851 82.70048382 0. 0.
0. ]
[ 44.37570851 108.54486841 53.42762574 0. 0.
0. ]
[ 82.70048382 53.42762574 142.06163548 0. 0.
0. ]
[ 0. 0. 0. 35.39874363 0.
0. ]
[ 0. 0. 0. 0. 43.73227758
0. ]
[ 0. 0. 0. 0. 0.
27.30787594]] |
mp-85 | In | 2 | 225 | 55.183517 | Full Formula (In2)
Reduced Formula: In
abc : 3.336931 3.336931 4.955813
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 In 0 0 0
1 In 0.5 0.5 0.5 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_In
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 3.33693109
_cell_length_b 3.33693109
_cell_length_c 4.95581286
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 139
_chemical_formula_structural In
_chemical_formula_sum In2
_cell_volume 55.1835168724
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
In In1 1 0.000000 0.000000 0.000000 0 . 1
In In2 1 0.500000 0.500000 0.500000 0 . 1
| In2
1.0
3.336931 0.000000 0.000000
0.000000 3.336931 0.000000
0.000000 0.000000 4.955813
In
2
direct
0.000000 0.000000 0.000000 In
0.500000 0.500000 0.500000 In | 1.044699 | 4.456719 | 4.904836 | 5.352952 | 32.517186 | 33.154748 | 33.792311 | 0.429507 | [[ 0.05889678 0.00405455 -0.04736798 0. 0. 0. ]
[ 0.00405455 0.05889511 -0.04736621 0. 0. 0. ]
[-0.04736798 -0.04736621 0.09432037 0. 0. 0. ]
[ 0. 0. 0. 0.17562307 0. 0. ]
[ 0. 0. 0. 0. 0.175624 0. ]
[ 0. 0. 0. 0. 0. 0.36693194]] | [[41.63637038 23.40190563 32.66198492 0. 0. 0. ]
[23.40190563 41.63624278 32.66157756 0. 0. 0. ]
[32.66198492 32.66157756 43.40724633 0. 0. 0. ]
[ 0. 0. 0. 5.69401259 0. 0. ]
[ 0. 0. 0. 0. 5.69398256 0. ]
[ 0. 0. 0. 0. 0. 2.72530101]] | [[41.63637038 23.40190563 32.66198492 0. 0. 0. ]
[23.40190563 41.63624278 32.66157756 0. 0. 0. ]
[32.66198492 32.66157756 43.40724633 0. 0. 0. ]
[ 0. 0. 0. 5.69401259 0. 0. ]
[ 0. 0. 0. 0. 5.69398256 0. ]
[ 0. 0. 0. 0. 0. 2.72530101]] |
mp-8566 | Ag | 4 | 194 | 72.227209 | Full Formula (Ag4)
Reduced Formula: Ag
abc : 2.942674 2.942674 9.631322
angles: 90.000000 90.000000 119.999995
Sites (4)
# SP a b c
--- ---- -------- -------- ----
0 Ag 0 0 0
1 Ag 0 0 0.5
2 Ag 0.333333 0.666667 0.25
3 Ag 0.666667 0.333333 0.75 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Ag
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 2.94267372
_cell_length_b 2.94267439232
_cell_length_c 9.63132182
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000003459
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Ag
_chemical_formula_sum Ag4
_cell_volume 72.2272087727
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ag Ag1 1 0.000000 0.000000 0.000000 0 . 1
Ag Ag2 1 0.000000 0.000000 0.500000 0 . 1
Ag Ag3 1 0.333333 0.666667 0.250000 0 . 1
Ag Ag4 1 0.666667 0.333333 0.750000 0 . 1
| Ag4
1.0
2.942674 0.000000 0.000000
-1.471337 2.548431 0.000000
0.000000 0.000000 9.631322
Ag
4
direct
0.000000 0.000000 0.000000 Ag
0.000000 0.000000 0.500000 Ag
0.333333 0.666667 0.250000 Ag
0.666667 0.333333 0.750000 Ag | 0.299563 | 25.05298 | 25.80314 | 26.553299 | 86.30955 | 86.315318 | 86.321086 | 0.364074 | [[ 1.31670164e-02 -6.53511354e-03 -2.84907572e-03 0.00000000e+00
0.00000000e+00 -2.89990367e-05]
[-6.53511354e-03 1.31976909e-02 -2.83242024e-03 0.00000000e+00
0.00000000e+00 1.43929340e-05]
[-2.84907572e-03 -2.83242024e-03 9.65471510e-03 0.00000000e+00
0.00000000e+00 6.27480433e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 4.78933917e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
4.84313378e-02 0.00000000e+00]
[-2.89990367e-05 1.43929340e-05 6.27480433e-06 0.00000000e+00
0.00000000e+00 3.89376151e-02]] | [[1.26056600e+02 7.51334850e+01 5.92409036e+01 0.00000000e+00
0.00000000e+00 5.65623650e-02]
[7.51334850e+01 1.25643898e+02 5.90320171e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[5.92409036e+01 5.90320171e+01 1.38376460e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 2.08797073e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.06477881e+01 0.00000000e+00]
[5.65623650e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 2.56821492e+01]] | [[1.26056600e+02 7.51334850e+01 5.92409036e+01 0.00000000e+00
0.00000000e+00 5.65623650e-02]
[7.51334850e+01 1.25643898e+02 5.90320171e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[5.92409036e+01 5.90320171e+01 1.38376460e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 2.08797073e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.06477881e+01 0.00000000e+00]
[5.65623650e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 2.56821492e+01]] |
mp-8601 | Te4Mo3 | 14 | 148 | 370.112526 | Full Formula (Te8 Mo6)
Reduced Formula: Te4Mo3
abc : 7.184656 7.184656 7.184656
angles: 92.083988 92.083995 92.083981
Sites (14)
# SP a b c
--- ---- -------- -------- --------
0 Te 0.285053 0.285053 0.285053
1 Te 0.714947 0.714947 0.714947
2 Te 0.618084 0.241264 0.881925
3 Te 0.881925 0.618084 0.241264
4 Te 0.241264 0.881925 0.618084
5 Te 0.381916 0.758736 0.118075
6 Te 0.118075 0.381916 0.758736
7 Te 0.758736 0.118075 0.381916
8 Mo 0.253666 0.080783 0.953086
9 Mo 0.953086 0.253666 0.080783
10 Mo 0.080783 0.953086 0.253666
11 Mo 0.746334 0.919217 0.046914
12 Mo 0.046914 0.746334 0.919217
13 Mo 0.919217 0.046914 0.746334 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Te4Mo3
_symmetry_space_group_name_H-M R-3
_cell_length_a 7.18465580776
_cell_length_b 7.18465605469
_cell_length_c 7.184655808
_cell_angle_alpha 92.0839903996
_cell_angle_beta 92.0839963804
_cell_angle_gamma 92.0839903958
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 148
_chemical_formula_structural Te4Mo3
_chemical_formula_sum 'Te8 Mo6'
_cell_volume 370.112526084
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Te Te1 1 0.285053 0.285053 0.285053 0 . 1
Te Te2 1 0.714947 0.714947 0.714947 0 . 1
Te Te3 1 0.618084 0.241264 0.881925 0 . 1
Te Te4 1 0.881925 0.618084 0.241264 0 . 1
Te Te5 1 0.241264 0.881925 0.618084 0 . 1
Te Te6 1 0.381916 0.758736 0.118075 0 . 1
Te Te7 1 0.118075 0.381916 0.758736 0 . 1
Te Te8 1 0.758736 0.118075 0.381916 0 . 1
Mo Mo9 1 0.253666 0.080783 0.953086 0 . 1
Mo Mo10 1 0.953086 0.253666 0.080783 0 . 1
Mo Mo11 1 0.080783 0.953086 0.253666 0 . 1
Mo Mo12 1 0.746334 0.919217 0.046914 0 . 1
Mo Mo13 1 0.046914 0.746334 0.919217 0 . 1
Mo Mo14 1 0.919217 0.046914 0.746334 0 . 1
| Te8 Mo6
1.0
5.171866 -2.985977 3.994374
-0.000000 5.971956 3.994374
-5.171866 -2.985978 3.994374
Te Mo
8 6
direct
0.285053 0.285053 0.285053 Te
0.714947 0.714947 0.714947 Te
0.618084 0.241264 0.881925 Te
0.881925 0.618084 0.241264 Te
0.241264 0.881925 0.618084 Te
0.381916 0.758736 0.118075 Te
0.118075 0.381916 0.758736 Te
0.758736 0.118075 0.381916 Te
0.253666 0.080783 0.953086 Mo
0.953086 0.253666 0.080783 Mo
0.080783 0.953086 0.253666 Mo
0.746334 0.919217 0.046914 Mo
0.046914 0.746334 0.919217 Mo
0.919217 0.046914 0.746334 Mo | 12.784314 | 5.928094 | 13.504105 | 21.080115 | 32.263611 | 32.335765 | 32.407919 | 0.316705 | [[ 7.12998278e-02 -5.20180280e-02 -1.04710824e-02 -8.42005684e-02
3.30782240e-02 1.02898645e-02]
[-5.20180280e-02 7.33201970e-02 -1.13347029e-02 8.51976416e-02
-3.44398466e-02 -9.31282083e-03]
[-1.04710824e-02 -1.13347029e-02 3.40222732e-02 -7.25953135e-04
2.67080412e-06 3.18385891e-04]
[-8.42005684e-02 8.51976416e-02 -7.25953135e-04 1.72836114e-01
-4.00546576e-03 -7.81608491e-02]
[ 3.30782240e-02 -3.44398466e-02 2.67080412e-06 -4.00546576e-03
1.36346601e-01 -1.21389746e-01]
[ 1.02898645e-02 -9.31282083e-03 3.18385891e-04 -7.81608491e-02
-1.21389746e-01 1.97637162e-01]] | [[ 5.69503117e+01 1.87176676e+01 2.41570775e+01 1.82614063e+01
-8.85310756e+00 -3.37676555e-01]
[ 1.87176676e+01 5.60447868e+01 2.40434231e+01 -1.81808910e+01
9.11027556e+00 3.30801583e-02]
[ 2.41570775e+01 2.40434231e+01 4.48398368e+01 7.04152297e-02
1.39278103e-01 -8.36213473e-02]
[ 1.82614063e+01 -1.81808910e+01 7.04152297e-02 2.77667220e+01
-8.76240061e-02 9.11968529e+00]
[-8.85310756e+00 9.11027556e+00 1.39278103e-01 -8.76240061e-02
2.76763821e+01 1.78543119e+01]
[-3.37676555e-01 3.30801583e-02 -8.36213473e-02 9.11968529e+00
1.78543119e+01 1.96518815e+01]] | [[ 5.69503118e+01 1.87176645e+01 2.41570806e+01 -1.82614038e+01
8.85311165e+00 -3.37675905e-01]
[ 1.87176645e+01 5.60447928e+01 2.40434201e+01 1.81808909e+01
-9.11027964e+00 3.30780478e-02]
[ 2.41570806e+01 2.40434201e+01 4.48398369e+01 -7.04181100e-02
-1.39278077e-01 -8.36198433e-02]
[-1.82614038e+01 1.81808909e+01 -7.04181100e-02 2.77667189e+01
-8.76225183e-02 -9.11968940e+00]
[ 8.85311165e+00 -9.11027964e+00 -1.39278077e-01 -8.76225183e-02
2.76763850e+01 -1.78543092e+01]
[-3.37675905e-01 3.30780478e-02 -8.36198433e-02 -9.11968940e+00
-1.78543092e+01 1.96518784e+01]] |
mp-862 | CaSi2 | 12 | 141 | 248.699625 | Full Formula (Ca4 Si8)
Reduced Formula: CaSi2
abc : 4.287436 4.287436 13.529443
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- --- ---- --------
0 Ca 0 0.75 0.625
1 Ca 0.5 0.75 0.875
2 Ca 0.5 0.25 0.125
3 Ca 0 0.25 0.375
4 Si 0.5 0.25 0.710199
5 Si 0 0.25 0.960199
6 Si 0.5 0.25 0.539801
7 Si 0 0.25 0.789801
8 Si 0 0.75 0.210199
9 Si 0.5 0.75 0.460199
10 Si 0 0.75 0.039801
11 Si 0.5 0.75 0.289801 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_CaSi2
_symmetry_space_group_name_H-M 'I4_1/amd'
_cell_length_a 4.28743561
_cell_length_b 4.28743561
_cell_length_c 13.52944275
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 141
_chemical_formula_structural CaSi2
_chemical_formula_sum 'Ca4 Si8'
_cell_volume 248.699625179
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ca Ca1 1 0.000000 0.750000 0.625000 0 . 1
Ca Ca2 1 0.500000 0.750000 0.875000 0 . 1
Ca Ca3 1 0.500000 0.250000 0.125000 0 . 1
Ca Ca4 1 0.000000 0.250000 0.375000 0 . 1
Si Si5 1 0.500000 0.250000 0.710199 0 . 1
Si Si6 1 0.000000 0.250000 0.960199 0 . 1
Si Si7 1 0.500000 0.250000 0.539801 0 . 1
Si Si8 1 0.000000 0.250000 0.789801 0 . 1
Si Si9 1 0.000000 0.750000 0.210199 0 . 1
Si Si10 1 0.500000 0.750000 0.460199 0 . 1
Si Si11 1 0.000000 0.750000 0.039801 0 . 1
Si Si12 1 0.500000 0.750000 0.289801 0 . 1
| Ca4 Si8
1.0
4.287436 0.000000 0.000000
0.000000 4.287436 0.000000
0.000000 0.000000 13.529443
Ca Si
4 8
direct
0.000000 0.750000 0.625000 Ca
0.500000 0.750000 0.875000 Ca
0.500000 0.250000 0.125000 Ca
0.000000 0.250000 0.375000 Ca
0.500000 0.250000 0.710199 Si
0.000000 0.250000 0.960199 Si
0.500000 0.250000 0.539801 Si
0.000000 0.250000 0.789801 Si
0.000000 0.750000 0.210199 Si
0.500000 0.750000 0.460199 Si
0.000000 0.750000 0.039801 Si
0.500000 0.750000 0.289801 Si | 0.387085 | 36.764951 | 37.874785 | 38.984619 | 57.602585 | 60.056818 | 62.51105 | 0.239448 | [[ 0.01334608 -0.00408496 -0.0019566 0. 0. 0. ]
[-0.00408496 0.013346 -0.00195657 0. 0. 0. ]
[-0.0019566 -0.00195657 0.00666451 0. 0. 0. ]
[ 0. 0. 0. 0.02473023 0. 0. ]
[ 0. 0. 0. 0. 0.02473024 0. ]
[ 0. 0. 0. 0. 0. 0.03139899]] | [[ 90.31953429 32.95073276 36.19012993 0. 0.
0. ]
[ 32.95073276 90.31998246 36.19001554 0. 0.
0. ]
[ 36.19012993 36.19001554 171.2981802 0. 0.
0. ]
[ 0. 0. 0. 40.43633549 0.
0. ]
[ 0. 0. 0. 0. 40.43632537
0. ]
[ 0. 0. 0. 0. 0.
31.84815991]] | [[ 90.31953429 32.95073276 36.19012993 0. 0.
0. ]
[ 32.95073276 90.31998246 36.19001554 0. 0.
0. ]
[ 36.19012993 36.19001554 171.2981802 0. 0.
0. ]
[ 0. 0. 0. 40.43633549 0.
0. ]
[ 0. 0. 0. 0. 40.43632537
0. ]
[ 0. 0. 0. 0. 0.
31.84815991]] |
mp-8648 | TiFeSi | 36 | 46 | 467.079749 | Full Formula (Ti12 Fe12 Si12)
Reduced Formula: TiFeSi
abc : 6.262076 6.936344 10.753307
angles: 90.000000 90.000000 90.000000
Sites (36)
# SP a b c
--- ---- -------- -------- --------
0 Ti 0.915722 0.25 0.99673
1 Ti 0.265644 0.75 0.225838
2 Ti 0.265644 0.25 0.774162
3 Ti 0.299291 0.25 0.195852
4 Ti 0.915722 0.75 0.00327
5 Ti 0.299291 0.75 0.804148
6 Ti 0.415722 0.75 0.49673
7 Ti 0.765644 0.25 0.725838
8 Ti 0.765644 0.75 0.274162
9 Ti 0.799291 0.75 0.695852
10 Ti 0.415722 0.25 0.50327
11 Ti 0.799291 0.25 0.304148
12 Fe 0.251239 0.5 0
13 Fe 0.251239 0 0
14 Fe 0.621193 0.966331 0.876627
15 Fe 0.621193 0.466331 0.123373
16 Fe 0.621193 0.533669 0.876627
17 Fe 0.621193 0.033669 0.123373
18 Fe 0.751239 0 0.5
19 Fe 0.751239 0.5 0.5
20 Fe 0.121193 0.466331 0.376627
21 Fe 0.121193 0.966331 0.623373
22 Fe 0.121193 0.033669 0.376627
23 Fe 0.121193 0.533669 0.623373
24 Si 0.506552 0.75 0.029768
25 Si 0.995132 0.00817 0.16749
26 Si 0.995132 0.49183 0.16749
27 Si 0.995132 0.50817 0.83251
28 Si 0.506552 0.25 0.970232
29 Si 0.995132 0.99183 0.83251
30 Si 0.006552 0.25 0.529768
31 Si 0.495132 0.50817 0.66749
32 Si 0.495132 0.99183 0.66749
33 Si 0.495132 0.00817 0.33251
34 Si 0.006552 0.75 0.470232
35 Si 0.495132 0.49183 0.33251 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_TiFeSi
_symmetry_space_group_name_H-M I2mb
_cell_length_a 6.26207603
_cell_length_b 6.93634438
_cell_length_c 10.75330725
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 46
_chemical_formula_structural TiFeSi
_chemical_formula_sum 'Ti12 Fe12 Si12'
_cell_volume 467.079749119
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ti Ti1 1 0.915722 0.250000 0.996730 0 . 1
Ti Ti2 1 0.265644 0.750000 0.225838 0 . 1
Ti Ti3 1 0.265644 0.250000 0.774162 0 . 1
Ti Ti4 1 0.299291 0.250000 0.195852 0 . 1
Ti Ti5 1 0.915722 0.750000 0.003270 0 . 1
Ti Ti6 1 0.299291 0.750000 0.804148 0 . 1
Ti Ti7 1 0.415722 0.750000 0.496730 0 . 1
Ti Ti8 1 0.765644 0.250000 0.725838 0 . 1
Ti Ti9 1 0.765644 0.750000 0.274162 0 . 1
Ti Ti10 1 0.799291 0.750000 0.695852 0 . 1
Ti Ti11 1 0.415722 0.250000 0.503270 0 . 1
Ti Ti12 1 0.799291 0.250000 0.304148 0 . 1
Fe Fe13 1 0.251239 0.500000 0.000000 0 . 1
Fe Fe14 1 0.251239 0.000000 0.000000 0 . 1
Fe Fe15 1 0.621193 0.966331 0.876627 0 . 1
Fe Fe16 1 0.621193 0.466331 0.123373 0 . 1
Fe Fe17 1 0.621193 0.533669 0.876627 0 . 1
Fe Fe18 1 0.621193 0.033669 0.123373 0 . 1
Fe Fe19 1 0.751239 0.000000 0.500000 0 . 1
Fe Fe20 1 0.751239 0.500000 0.500000 0 . 1
Fe Fe21 1 0.121193 0.466331 0.376627 0 . 1
Fe Fe22 1 0.121193 0.966331 0.623373 0 . 1
Fe Fe23 1 0.121193 0.033669 0.376627 0 . 1
Fe Fe24 1 0.121193 0.533669 0.623373 0 . 1
Si Si25 1 0.506552 0.750000 0.029768 0 . 1
Si Si26 1 0.995132 0.008170 0.167490 0 . 1
Si Si27 1 0.995132 0.491830 0.167490 0 . 1
Si Si28 1 0.995132 0.508170 0.832510 0 . 1
Si Si29 1 0.506552 0.250000 0.970232 0 . 1
Si Si30 1 0.995132 0.991830 0.832510 0 . 1
Si Si31 1 0.006552 0.250000 0.529768 0 . 1
Si Si32 1 0.495132 0.508170 0.667490 0 . 1
Si Si33 1 0.495132 0.991830 0.667490 0 . 1
Si Si34 1 0.495132 0.008170 0.332510 0 . 1
Si Si35 1 0.006552 0.750000 0.470232 0 . 1
Si Si36 1 0.495132 0.491830 0.332510 0 . 1
| Ti12 Fe12 Si12
1.0
6.262076 0.000000 0.000000
0.000000 6.936344 0.000000
0.000000 0.000000 10.753307
Ti Fe Si
12 12 12
direct
0.915722 0.250000 0.996730 Ti
0.265644 0.750000 0.225838 Ti
0.265644 0.250000 0.774162 Ti
0.299291 0.250000 0.195852 Ti
0.915722 0.750000 0.003270 Ti
0.299291 0.750000 0.804148 Ti
0.415722 0.750000 0.496730 Ti
0.765644 0.250000 0.725838 Ti
0.765644 0.750000 0.274162 Ti
0.799291 0.750000 0.695852 Ti
0.415722 0.250000 0.503270 Ti
0.799291 0.250000 0.304148 Ti
0.251239 0.500000 0.000000 Fe
0.251239 0.000000 0.000000 Fe
0.621193 0.966331 0.876627 Fe
0.621193 0.466331 0.123373 Fe
0.621193 0.533669 0.876627 Fe
0.621193 0.033669 0.123373 Fe
0.751239 0.000000 0.500000 Fe
0.751239 0.500000 0.500000 Fe
0.121193 0.466331 0.376627 Fe
0.121193 0.966331 0.623373 Fe
0.121193 0.033669 0.376627 Fe
0.121193 0.533669 0.623373 Fe
0.506552 0.750000 0.029768 Si
0.995132 0.008170 0.167490 Si
0.995132 0.491830 0.167490 Si
0.995132 0.508170 0.832510 Si
0.506552 0.250000 0.970232 Si
0.995132 0.991830 0.832510 Si
0.006552 0.250000 0.529768 Si
0.495132 0.508170 0.667490 Si
0.495132 0.991830 0.667490 Si
0.495132 0.008170 0.332510 Si
0.006552 0.750000 0.470232 Si
0.495132 0.491830 0.332510 Si | 0.397582 | 104.613993 | 108.763196 | 112.912399 | 183.2242 | 183.312296 | 183.400391 | 0.252323 | [[ 5.78495138e-03 -1.63349687e-03 -2.19240106e-03 -4.70567664e-07
0.00000000e+00 1.20920490e-06]
[-1.63349687e-03 3.79472980e-03 -4.60138208e-04 -3.88646631e-07
0.00000000e+00 1.03103364e-06]
[-2.19240106e-03 -4.60138208e-04 4.45018542e-03 -4.30801149e-07
0.00000000e+00 1.27664514e-06]
[-4.70567664e-07 -3.88646631e-07 -4.30801149e-07 8.86206768e-03
0.00000000e+00 -8.31572937e-10]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
7.32166462e-03 0.00000000e+00]
[ 1.20920490e-06 1.03103364e-06 1.27664514e-06 -8.31572937e-10
0.00000000e+00 7.18981759e-03]] | [[ 2.64451607e+02 1.31280807e+02 1.43857247e+02 2.67926200e-02
0.00000000e+00 -8.88458900e-02]
[ 1.31280807e+02 3.32040596e+02 9.90082044e+01 2.63455150e-02
0.00000000e+00 -8.72746400e-02]
[ 1.43857247e+02 9.90082044e+01 3.05818801e+02 2.68470967e-02
0.00000000e+00 -9.26943883e-02]
[ 2.67926200e-02 2.63455150e-02 2.68470967e-02 1.12840487e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.36580962e+02 0.00000000e+00]
[-8.88458900e-02 -8.72746400e-02 -9.26943883e-02 0.00000000e+00
0.00000000e+00 1.39085631e+02]] | [[ 3.05818801e+02 1.43857247e+02 9.90082044e+01 -9.26943883e-02
2.68470967e-02 0.00000000e+00]
[ 1.43857247e+02 2.64451607e+02 1.31280807e+02 -8.88458900e-02
2.67926200e-02 0.00000000e+00]
[ 9.90082044e+01 1.31280807e+02 3.32040596e+02 -8.72746400e-02
2.63455150e-02 0.00000000e+00]
[-9.26943883e-02 -8.88458900e-02 -8.72746400e-02 1.39085631e+02
0.00000000e+00 0.00000000e+00]
[ 2.68470967e-02 2.67926200e-02 2.63455150e-02 0.00000000e+00
1.12840487e+02 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.36580962e+02]] |
mp-869 | TaAl3 | 8 | 139 | 127.648168 | Full Formula (Ta2 Al6)
Reduced Formula: TaAl3
abc : 3.859201 3.859201 8.570769
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- --- --- ----
0 Ta 0 0 0
1 Ta 0.5 0.5 0.5
2 Al 0.5 0.5 0
3 Al 0.5 0 0.75
4 Al 0 0.5 0.75
5 Al 0 0 0.5
6 Al 0 0.5 0.25
7 Al 0.5 0 0.25 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_TaAl3
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 3.859201
_cell_length_b 3.859201
_cell_length_c 8.570769
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 139
_chemical_formula_structural TaAl3
_chemical_formula_sum 'Ta2 Al6'
_cell_volume 127.648168361
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ta Ta1 1 0.000000 0.000000 0.000000 0 . 1
Ta Ta2 1 0.500000 0.500000 0.500000 0 . 1
Al Al3 1 0.500000 0.500000 0.000000 0 . 1
Al Al4 1 0.500000 0.000000 0.750000 0 . 1
Al Al5 1 0.000000 0.500000 0.750000 0 . 1
Al Al6 1 0.000000 0.000000 0.500000 0 . 1
Al Al7 1 0.000000 0.500000 0.250000 0 . 1
Al Al8 1 0.500000 0.000000 0.250000 0 . 1
| Ta2 Al6
1.0
3.859201 0.000000 0.000000
0.000000 3.859201 0.000000
0.000000 0.000000 8.570769
Ta Al
2 6
direct
0.000000 0.000000 0.000000 Ta
0.500000 0.500000 0.500000 Ta
0.500000 0.500000 0.000000 Al
0.500000 0.000000 0.750000 Al
0.000000 0.500000 0.750000 Al
0.000000 0.000000 0.500000 Al
0.000000 0.500000 0.250000 Al
0.500000 0.000000 0.250000 Al | 0.177489 | 101.730426 | 103.53178 | 105.333134 | 132.763751 | 132.791498 | 132.819246 | 0.190584 | [[ 0.00487683 -0.0017928 -0.00062147 0. 0. 0. ]
[-0.0017928 0.00487682 -0.00062147 0. 0. 0. ]
[-0.00062147 -0.00062147 0.00385 0. 0. 0. ]
[ 0. 0. 0. 0.00971564 0. 0. ]
[ 0. 0. 0. 0. 0.00971563 0. ]
[ 0. 0. 0. 0. 0. 0.00753238]] | [[248.37350499 98.44027455 55.98286257 0. 0.
0. ]
[ 98.44027455 248.37379038 55.98280768 0. 0.
0. ]
[ 55.98286257 55.98280768 277.81402941 0. 0.
0. ]
[ 0. 0. 0. 102.92685258 0.
0. ]
[ 0. 0. 0. 0. 102.9269191
0. ]
[ 0. 0. 0. 0. 0.
132.76010414]] | [[248.37350499 98.44027455 55.98286257 0. 0.
0. ]
[ 98.44027455 248.37379038 55.98280768 0. 0.
0. ]
[ 55.98286257 55.98280768 277.81402941 0. 0.
0. ]
[ 0. 0. 0. 102.92685258 0.
0. ]
[ 0. 0. 0. 0. 102.9269191
0. ]
[ 0. 0. 0. 0. 0.
132.76010414]] |
mp-87 | Be | 2 | 194 | 15.850527 | Full Formula (Be2)
Reduced Formula: Be
abc : 2.263288 2.263287 3.573005
angles: 90.000000 90.000000 119.999990
Sites (2)
# SP a b c
--- ---- -------- -------- ----
0 Be 0.333333 0.666667 0.75
1 Be 0.666667 0.333333 0.25 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Be
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 2.2632879
_cell_length_b 2.26328724149
_cell_length_c 3.57300463
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999995301
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Be
_chemical_formula_sum Be2
_cell_volume 15.8505270663
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Be Be1 1 0.333333 0.666667 0.750000 0 . 1
Be Be2 1 0.666667 0.333333 0.250000 0 . 1
| Be2
1.0
2.263288 0.000000 0.000000
-1.131643 1.960064 0.000000
0.000000 0.000000 3.573005
Be
2
direct
0.333333 0.666667 0.750000 Be
0.666667 0.333333 0.250000 Be | 0.024957 | 159.915793 | 160.265214 | 160.614634 | 121.574078 | 121.762927 | 121.951776 | 0.042582 | [[ 3.11881685e-03 -2.04108814e-04 -6.18974839e-05 0.00000000e+00
0.00000000e+00 -6.18855193e-07]
[-2.04108814e-04 3.11538769e-03 -6.17091390e-05 0.00000000e+00
0.00000000e+00 4.05005506e-08]
[-6.18974839e-05 -6.17091390e-05 2.64666402e-03 0.00000000e+00
0.00000000e+00 1.22820868e-08]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 6.17589814e-03
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
6.17208630e-03 0.00000000e+00]
[-6.18855193e-07 4.05005506e-08 1.22820868e-08 0.00000000e+00
0.00000000e+00 6.64035883e-03]] | [[3.22185635e+02 2.12674981e+01 8.03081866e+00 0.00000000e+00
0.00000000e+00 2.98818600e-02]
[2.12674981e+01 3.22539519e+02 8.01765560e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[8.03081866e+00 8.01765560e+00 3.78208886e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 1.61919769e+02
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.62019770e+02 0.00000000e+00]
[2.98818600e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.50594274e+02]] | [[3.22185635e+02 2.12674981e+01 8.03081866e+00 0.00000000e+00
0.00000000e+00 2.98818600e-02]
[2.12674981e+01 3.22539519e+02 8.01765560e+00 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[8.03081866e+00 8.01765560e+00 3.78208886e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 1.61919769e+02
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.62019770e+02 0.00000000e+00]
[2.98818600e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.50594274e+02]] |
mp-871 | FeSi | 8 | 198 | 88.15604 | Full Formula (Fe4 Si4)
Reduced Formula: FeSi
abc : 4.450588 4.450588 4.450588
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Fe 0.863752 0.636248 0.363752
1 Fe 0.636248 0.363752 0.863752
2 Fe 0.363752 0.863752 0.636248
3 Fe 0.136248 0.136248 0.136248
4 Si 0.159163 0.340837 0.659163
5 Si 0.340837 0.659163 0.159163
6 Si 0.659163 0.159163 0.340837
7 Si 0.840837 0.840837 0.840837 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_FeSi
_symmetry_space_group_name_H-M 'P2_13'
_cell_length_a 4.45058765
_cell_length_b 4.45058765
_cell_length_c 4.45058765
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 198
_chemical_formula_structural FeSi
_chemical_formula_sum 'Fe4 Si4'
_cell_volume 88.1560404278
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Fe Fe1 1 0.863752 0.636248 0.363752 0 . 1
Fe Fe2 1 0.636248 0.363752 0.863752 0 . 1
Fe Fe3 1 0.363752 0.863752 0.636248 0 . 1
Fe Fe4 1 0.136248 0.136248 0.136248 0 . 1
Si Si5 1 0.159163 0.340837 0.659163 0 . 1
Si Si6 1 0.340837 0.659163 0.159163 0 . 1
Si Si7 1 0.659163 0.159163 0.340837 0 . 1
Si Si8 1 0.840837 0.840837 0.840837 0 . 1
| Fe4 Si4
1.0
4.450588 0.000000 0.000000
0.000000 4.450588 0.000000
0.000000 0.000000 4.450588
Fe Si
4 4
direct
0.863752 0.636248 0.363752 Fe
0.636248 0.363752 0.863752 Fe
0.363752 0.863752 0.636248 Fe
0.136248 0.136248 0.136248 Fe
0.159163 0.340837 0.659163 Si
0.340837 0.659163 0.159163 Si
0.659163 0.159163 0.340837 Si
0.840837 0.840837 0.840837 Si | 0.055154 | 137.877384 | 138.63784 | 139.398295 | 211.464913 | 211.464913 | 211.464913 | 0.230986 | [[ 0.00325897 -0.00084133 -0.00084133 0. 0. 0. ]
[-0.00084133 0.00325897 -0.00084134 0. 0. 0. ]
[-0.00084133 -0.00084134 0.00325897 0. 0. 0. ]
[ 0. 0. 0. 0.00661465 0. 0. ]
[ 0. 0. 0. 0. 0.00663362 0. ]
[ 0. 0. 0. 0. 0. 0.00661463]] | [[374.05460333 130.16998951 130.1696286 0. 0.
0. ]
[130.16998951 374.05446825 130.1707901 0. 0.
0. ]
[130.1696286 130.1707901 374.05432987 0. 0.
0. ]
[ 0. 0. 0. 151.17965272 0.
0. ]
[ 0. 0. 0. 0. 150.74735378
0. ]
[ 0. 0. 0. 0. 0.
151.18013912]] | [[374.05460333 130.16998951 130.1696286 0. 0.
0. ]
[130.16998951 374.05446825 130.1707901 0. 0.
0. ]
[130.1696286 130.1707901 374.05432987 0. 0.
0. ]
[ 0. 0. 0. 151.17965272 0.
0. ]
[ 0. 0. 0. 0. 150.74735378
0. ]
[ 0. 0. 0. 0. 0.
151.18013912]] |
mp-873 | VPd3 | 8 | 139 | 118.369586 | Full Formula (V2 Pd6)
Reduced Formula: VPd3
abc : 3.883785 3.883785 7.847472
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- --- --- ----
0 V 0 0 0
1 V 0.5 0.5 0.5
2 Pd 0.5 0 0.75
3 Pd 0 0.5 0.75
4 Pd 0.5 0.5 0
5 Pd 0 0.5 0.25
6 Pd 0.5 0 0.25
7 Pd 0 0 0.5 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_VPd3
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 3.88378504
_cell_length_b 3.88378504
_cell_length_c 7.8474717
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 139
_chemical_formula_structural VPd3
_chemical_formula_sum 'V2 Pd6'
_cell_volume 118.369585623
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
V V1 1 0.000000 0.000000 0.000000 0 . 1
V V2 1 0.500000 0.500000 0.500000 0 . 1
Pd Pd3 1 0.500000 0.000000 0.750000 0 . 1
Pd Pd4 1 0.000000 0.500000 0.750000 0 . 1
Pd Pd5 1 0.500000 0.500000 0.000000 0 . 1
Pd Pd6 1 0.000000 0.500000 0.250000 0 . 1
Pd Pd7 1 0.500000 0.000000 0.250000 0 . 1
Pd Pd8 1 0.000000 0.000000 0.500000 0 . 1
| V2 Pd6
1.0
3.883785 0.000000 0.000000
0.000000 3.883785 0.000000
0.000000 0.000000 7.847472
V Pd
2 6
direct
0.000000 0.000000 0.000000 V
0.500000 0.500000 0.500000 V
0.500000 0.000000 0.750000 Pd
0.000000 0.500000 0.750000 Pd
0.500000 0.500000 0.000000 Pd
0.000000 0.500000 0.250000 Pd
0.500000 0.000000 0.250000 Pd
0.000000 0.000000 0.500000 Pd | 1.288231 | 67.399785 | 76.082435 | 84.765086 | 177.638793 | 177.638795 | 177.638796 | 0.312604 | [[ 0.00954673 -0.00547496 -0.00219464 0. 0. 0. ]
[-0.00547496 0.00954616 -0.00219464 0. 0. 0. ]
[-0.00219464 -0.00219464 0.00626499 0. 0. 0. ]
[ 0. 0. 0. 0.00938655 0. 0. ]
[ 0. 0. 0. 0. 0.00938656 0. ]
[ 0. 0. 0. 0. 0. 0.00844829]] | [[230.60198983 164.03773414 138.24304562 0. 0.
0. ]
[164.03773414 230.61682272 138.24816752 0. 0.
0. ]
[138.24304562 138.24816752 256.47246093 0. 0.
0. ]
[ 0. 0. 0. 106.53545737 0.
0. ]
[ 0. 0. 0. 0. 106.53534523
0. ]
[ 0. 0. 0. 0. 0.
118.36718419]] | [[230.60198983 164.03773414 138.24304562 0. 0.
0. ]
[164.03773414 230.61682272 138.24816752 0. 0.
0. ]
[138.24304562 138.24816752 256.47246093 0. 0.
0. ]
[ 0. 0. 0. 106.53545737 0.
0. ]
[ 0. 0. 0. 0. 106.53534523
0. ]
[ 0. 0. 0. 0. 0.
118.36718419]] |
mp-875 | AlOs | 2 | 221 | 27.52448 | Full Formula (Al1 Os1)
Reduced Formula: AlOs
abc : 3.019301 3.019301 3.019301
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Al 0 0 0
1 Os 0.5 0.5 0.5 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_AlOs
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.01930073
_cell_length_b 3.01930073
_cell_length_c 3.01930073
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 221
_chemical_formula_structural AlOs
_chemical_formula_sum 'Al1 Os1'
_cell_volume 27.5244795635
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Al Al1 1 0.000000 0.000000 0.000000 0 . 1
Os Os2 1 0.500000 0.500000 0.500000 0 . 1
| Al1 Os1
1.0
3.019301 0.000000 0.000000
0.000000 3.019301 0.000000
0.000000 0.000000 3.019301
Al Os
1 1
direct
0.000000 0.000000 0.000000 Al
0.500000 0.500000 0.500000 Os | 0.40052 | 113.383943 | 117.925193 | 122.466444 | 236.317899 | 236.317899 | 236.317899 | 0.286078 | [[ 0.0044466 -0.00151804 -0.00151803 0. 0. 0. ]
[-0.00151804 0.0044466 -0.00151804 0. 0. 0. ]
[-0.00151803 -0.00151804 0.00444662 0. 0. 0. ]
[ 0. 0. 0. 0.00674646 0. 0. ]
[ 0. 0. 0. 0. 0.00674646 0. ]
[ 0. 0. 0. 0. 0. 0.00674646]] | [[348.08837189 180.43374492 180.43256738 0. 0.
0. ]
[180.43374492 348.08853299 180.43275589 0. 0.
0. ]
[180.43256738 180.43275589 348.08604715 0. 0.
0. ]
[ 0. 0. 0. 148.22577498 0.
0. ]
[ 0. 0. 0. 0. 148.22588236
0. ]
[ 0. 0. 0. 0. 0.
148.22593309]] | [[348.08837189 180.43374492 180.43256738 0. 0.
0. ]
[180.43374492 348.08853299 180.43275589 0. 0.
0. ]
[180.43256738 180.43275589 348.08604715 0. 0.
0. ]
[ 0. 0. 0. 148.22577498 0.
0. ]
[ 0. 0. 0. 0. 148.22588236
0. ]
[ 0. 0. 0. 0. 0.
148.22593309]] |
mp-8842 | CaSiPd | 12 | 14 | 238.834891 | Full Formula (Ca4 Si4 Pd4)
Reduced Formula: CaSiPd
abc : 7.429430 5.764104 5.913727
angles: 90.000000 109.424351 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Ca 0.115929 0.126551 0.318686
1 Ca 0.615929 0.373449 0.818686
2 Ca 0.884071 0.873449 0.681314
3 Ca 0.384071 0.626551 0.181314
4 Si 0.955707 0.617219 0.170994
5 Si 0.044293 0.382781 0.829006
6 Si 0.544293 0.117219 0.329006
7 Si 0.455707 0.882781 0.670994
8 Pd 0.189808 0.611904 0.576747
9 Pd 0.810192 0.388096 0.423253
10 Pd 0.689808 0.888096 0.076747
11 Pd 0.310192 0.111904 0.923253 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_CaSiPd
_symmetry_space_group_name_H-M 'P2_1/c'
_cell_length_a 7.4294304774
_cell_length_b 5.76410398
_cell_length_c 5.91372685045
_cell_angle_alpha 90.0
_cell_angle_beta 109.424350552
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 14
_chemical_formula_structural CaSiPd
_chemical_formula_sum 'Ca4 Si4 Pd4'
_cell_volume 238.834891024
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ca Ca1 1 0.115929 0.126551 0.318686 0 . 1
Ca Ca2 1 0.615929 0.373449 0.818686 0 . 1
Ca Ca3 1 0.884071 0.873449 0.681314 0 . 1
Ca Ca4 1 0.384071 0.626551 0.181314 0 . 1
Si Si5 1 0.955707 0.617219 0.170994 0 . 1
Si Si6 1 0.044293 0.382781 0.829006 0 . 1
Si Si7 1 0.544293 0.117219 0.329006 0 . 1
Si Si8 1 0.455707 0.882781 0.670994 0 . 1
Pd Pd9 1 0.189808 0.611904 0.576747 0 . 1
Pd Pd10 1 0.810192 0.388096 0.423253 0 . 1
Pd Pd11 1 0.689808 0.888096 0.076747 0 . 1
Pd Pd12 1 0.310192 0.111904 0.923253 0 . 1
| Ca4 Si4 Pd4
1.0
7.006808 0.000000 -2.470035
0.000000 5.764104 0.000000
-0.000600 0.000000 5.913727
Ca Si Pd
4 4 4
direct
0.115929 0.126551 0.318686 Ca
0.615929 0.373449 0.818686 Ca
0.884071 0.873449 0.681314 Ca
0.384071 0.626551 0.181314 Ca
0.955707 0.617219 0.170994 Si
0.044293 0.382781 0.829006 Si
0.544293 0.117219 0.329006 Si
0.455707 0.882781 0.670994 Si
0.189808 0.611904 0.576747 Pd
0.810192 0.388096 0.423253 Pd
0.689808 0.888096 0.076747 Pd
0.310192 0.111904 0.923253 Pd | 0.680274 | 31.261009 | 33.209446 | 35.157883 | 64.188204 | 66.017359 | 67.846513 | 0.284598 | [[ 0.01577459 -0.00900944 -0.00520219 0. -0.00181598 0. ]
[-0.00900944 0.01667642 0.00032181 0. 0.00360993 0. ]
[-0.00520219 0.00032181 0.01090781 0. -0.00093763 0. ]
[ 0. 0. 0. 0.03297686 0. 0.00560837]
[-0.00181598 0.00360993 -0.00093763 0. 0.02450914 0. ]
[ 0. 0. 0. 0.00560837 0. 0.02612615]] | [[116.50505839 61.54949407 53.88805812 0. 1.6282982
0. ]
[ 61.54949407 94.53104212 25.84559839 0. -8.37420819
0. ]
[ 53.88805812 25.84559839 117.01621132 0. 4.66261076
0. ]
[ 0. 0. 0. 31.47332164 0.
-6.75622305]
[ 1.6282982 -8.37420819 4.66261076 0. 42.33355711
0. ]
[ 0. 0. 0. -6.75622305 0.
39.72615102]] | [[116.50439786 61.55119341 53.8874418 0. 1.62606053
0. ]
[ 61.55119341 94.53104212 25.84389906 0. -8.37058464
0. ]
[ 53.8874418 25.84389906 117.01810449 0. 4.66479643
0. ]
[ 0. 0. 0. 31.47195042 0.
-6.75538538]
[ 1.62606053 -8.37058464 4.66479643 0. 42.33294079
0. ]
[ 0. 0. 0. -6.75538538 0.
39.72752224]] |
mp-886 | Ga2O3 | 20 | 12 | 218.927492 | Full Formula (Ga8 O12)
Reduced Formula: Ga2O3
abc : 12.443904 3.082476 5.874395
angles: 90.000000 103.691307 90.000000
Sites (20)
# SP a b c
--- ---- -------- --- --------
0 Ga 0.841562 0.5 0.686028
1 Ga 0.158438 0.5 0.313972
2 Ga 0.9101 0 0.205274
3 Ga 0.0899 0 0.794726
4 Ga 0.341562 0 0.686028
5 Ga 0.658438 0 0.313972
6 Ga 0.4101 0.5 0.205274
7 Ga 0.5899 0.5 0.794726
8 O 0.004051 0.5 0.743425
9 O 0.995949 0.5 0.256575
10 O 0.826375 0 0.43565
11 O 0.173625 0 0.56435
12 O 0.163492 0 0.108969
13 O 0.836508 0 0.891031
14 O 0.504051 0 0.743425
15 O 0.495949 0 0.256575
16 O 0.326375 0.5 0.43565
17 O 0.673625 0.5 0.56435
18 O 0.663492 0.5 0.108969
19 O 0.336508 0.5 0.891031 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Ga2O3
_symmetry_space_group_name_H-M C2/m
_cell_length_a 12.4439039832
_cell_length_b 3.0824757
_cell_length_c 5.87439541119
_cell_angle_alpha 90.0
_cell_angle_beta 103.691311066
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 12
_chemical_formula_structural Ga2O3
_chemical_formula_sum 'Ga8 O12'
_cell_volume 218.927491879
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ga Ga1 1 0.841562 0.500000 0.686028 0 . 1
Ga Ga2 1 0.158438 0.500000 0.313972 0 . 1
Ga Ga3 1 0.910100 0.000000 0.205274 0 . 1
Ga Ga4 1 0.089900 0.000000 0.794726 0 . 1
Ga Ga5 1 0.341562 0.000000 0.686028 0 . 1
Ga Ga6 1 0.658438 0.000000 0.313972 0 . 1
Ga Ga7 1 0.410100 0.500000 0.205274 0 . 1
Ga Ga8 1 0.589900 0.500000 0.794726 0 . 1
O O9 1 0.004051 0.500000 0.743425 0 . 1
O O10 1 0.995949 0.500000 0.256575 0 . 1
O O11 1 0.826375 0.000000 0.435650 0 . 1
O O12 1 0.173625 0.000000 0.564350 0 . 1
O O13 1 0.163492 0.000000 0.108969 0 . 1
O O14 1 0.836508 0.000000 0.891031 0 . 1
O O15 1 0.504051 0.000000 0.743425 0 . 1
O O16 1 0.495949 0.000000 0.256575 0 . 1
O O17 1 0.326375 0.500000 0.435650 0 . 1
O O18 1 0.673625 0.500000 0.564350 0 . 1
O O19 1 0.663492 0.500000 0.108969 0 . 1
O O20 1 0.336508 0.500000 0.891031 0 . 1
| Ga8 O12
1.0
12.090370 0.000000 -2.945114
0.000000 3.082476 0.000000
-0.000118 0.000000 5.874395
Ga O
8 12
direct
0.841562 0.500000 0.686028 Ga
0.158438 0.500000 0.313972 Ga
0.910100 0.000000 0.205274 Ga
0.089900 0.000000 0.794726 Ga
0.341562 0.000000 0.686028 Ga
0.658438 0.000000 0.313972 Ga
0.410100 0.500000 0.205274 Ga
0.589900 0.500000 0.794726 Ga
0.004051 0.500000 0.743425 O
0.995949 0.500000 0.256575 O
0.826375 0.000000 0.435650 O
0.173625 0.000000 0.564350 O
0.163492 0.000000 0.108969 O
0.836508 0.000000 0.891031 O
0.504051 0.000000 0.743425 O
0.495949 0.000000 0.256575 O
0.326375 0.500000 0.435650 O
0.673625 0.500000 0.564350 O
0.663492 0.500000 0.108969 O
0.336508 0.500000 0.891031 O | 1.014 | 63.168 | 69.49 | 75.812 | 154.843 | 155.837 | 156.831 | 0.306 | [[ 8.32520819e-03 -2.40253396e-03 -3.07574123e-03 -6.32850403e-08
1.00851455e-03 -3.08437316e-08]
[-2.40253396e-03 4.03922404e-03 1.69450507e-04 2.70512307e-08
-1.58656756e-04 1.16786499e-08]
[-3.07574123e-03 1.69450507e-04 4.71136403e-03 -2.04358222e-08
-1.17516049e-03 -1.66636079e-09]
[-6.32850403e-08 2.70512307e-08 -2.04358222e-08 2.52594372e-02
8.47070972e-09 -9.62734865e-04]
[ 1.00851455e-03 -1.58656756e-04 -1.17516049e-03 8.47070972e-09
1.33844477e-02 -7.05581723e-08]
[-3.08437316e-08 1.16786499e-08 -1.66636079e-09 -9.62734865e-04
-7.05581723e-08 1.06640086e-02]] | [[ 1.99501785e+02 1.13294028e+02 1.25500804e+02 4.99989941e-04
-2.67041308e+00 5.00030177e-04]
[ 1.13294028e+02 3.12348000e+02 6.28999723e+01 0.00000000e+00
6.88486182e-01 0.00000000e+00]
[ 1.25500804e+02 6.28999723e+01 2.96236608e+02 4.99989941e-04
1.72988592e+01 4.99989941e-04]
[ 4.99989941e-04 0.00000000e+00 4.99989941e-04 3.97258557e+01
-1.00589075e-08 3.58640617e+00]
[-2.67041308e+00 6.88486182e-01 1.72988592e+01 -1.00589075e-08
7.64418035e+01 4.99999999e-04]
[ 5.00030177e-04 0.00000000e+00 4.99989941e-04 3.58640617e+00
4.99999999e-04 9.40971443e+01]] | [[ 1.99502e+02 1.13294e+02 1.25500e+02 5.00000e-04 -2.67200e+00
5.00000e-04]
[ 1.13294e+02 3.12348e+02 6.29000e+01 0.00000e+00 6.89500e-01
0.00000e+00]
[ 1.25500e+02 6.29000e+01 2.96238e+02 5.00000e-04 1.72985e+01
5.00000e-04]
[ 5.00000e-04 0.00000e+00 5.00000e-04 3.97260e+01 0.00000e+00
3.58750e+00]
[-2.67200e+00 6.89500e-01 1.72985e+01 0.00000e+00 7.64410e+01
5.00000e-04]
[ 5.00000e-04 0.00000e+00 5.00000e-04 3.58750e+00 5.00000e-04
9.40970e+01]] |
mp-8880 | AlP | 4 | 186 | 83.463488 | Full Formula (Al2 P2)
Reduced Formula: AlP
abc : 3.886542 3.886543 6.380269
angles: 90.000000 90.000000 119.999993
Sites (4)
# SP a b c
--- ---- -------- -------- -------
0 Al 0.333333 0.666667 5e-05
1 Al 0.666667 0.333333 0.50005
2 P 0.333333 0.666667 0.37495
3 P 0.666667 0.333333 0.87495 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_AlP
_symmetry_space_group_name_H-M 'P6_3mc'
_cell_length_a 3.88654224
_cell_length_b 3.88654286118
_cell_length_c 6.38026946
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999994713
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 186
_chemical_formula_structural AlP
_chemical_formula_sum 'Al2 P2'
_cell_volume 83.4634878103
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Al Al1 1 0.333333 0.666667 0.000050 0 . 1
Al Al2 1 0.666667 0.333333 0.500050 0 . 1
P P3 1 0.333333 0.666667 0.374950 0 . 1
P P4 1 0.666667 0.333333 0.874950 0 . 1
| Al2 P2
1.0
3.886542 0.000000 0.000000
-1.943271 3.365845 0.000000
0.000000 0.000000 6.380269
Al P
2 2
direct
0.333333 0.666667 0.000050 Al
0.666667 0.333333 0.500050 Al
0.333333 0.666667 0.374950 P
0.666667 0.333333 0.874950 P | 0.183959 | 45.15351 | 45.983482 | 46.813454 | 82.882425 | 82.888562 | 82.8947 | 0.265907 | [[ 0.00784535 -0.00241778 -0.00132064 0. 0. 0. ]
[-0.00241778 0.00777106 -0.0013288 0. 0. 0. ]
[-0.00132064 -0.0013288 0.00658332 0. 0. 0. ]
[ 0. 0. 0. 0.02649188 0. 0. ]
[ 0. 0. 0. 0. 0.0265541 0. ]
[ 0. 0. 0. 0. 0. 0.02133144]] | [[151.05677254 54.04458028 41.2111576 0. 0.
0. ]
[ 54.04458028 152.61858458 41.64663382 0. 0.
0. ]
[ 41.2111576 41.64663382 168.57219619 0. 0.
0. ]
[ 0. 0. 0. 37.74740988 0.
0. ]
[ 0. 0. 0. 0. 37.6589699
0. ]
[ 0. 0. 0. 0. 0.
46.87916161]] | [[151.05677254 54.04458028 41.2111576 0. 0.
0. ]
[ 54.04458028 152.61858458 41.64663382 0. 0.
0. ]
[ 41.2111576 41.64663382 168.57219619 0. 0.
0. ]
[ 0. 0. 0. 37.74740988 0.
0. ]
[ 0. 0. 0. 0. 37.6589699
0. ]
[ 0. 0. 0. 0. 0.
46.87916161]] |
mp-8881 | AlAs | 4 | 186 | 94.255895 | Full Formula (Al2 As2)
Reduced Formula: AlAs
abc : 4.045538 4.045539 6.650055
angles: 90.000000 90.000000 120.000010
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Al 0.333333 0.666667 0.000762
1 Al 0.666667 0.333333 0.500762
2 As 0.333333 0.666667 0.375238
3 As 0.666667 0.333333 0.875238 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_AlAs
_symmetry_space_group_name_H-M 'P6_3mc'
_cell_length_a 4.04553828
_cell_length_b 4.04553862313
_cell_length_c 6.65005515
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000005371
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 186
_chemical_formula_structural AlAs
_chemical_formula_sum 'Al2 As2'
_cell_volume 94.2558950675
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Al Al1 1 0.333333 0.666667 0.000762 0 . 1
Al Al2 1 0.666667 0.333333 0.500762 0 . 1
As As3 1 0.333333 0.666667 0.375238 0 . 1
As As4 1 0.666667 0.333333 0.875238 0 . 1
| Al2 As2
1.0
4.045538 0.000000 0.000000
-2.022770 3.503539 0.000000
0.000000 0.000000 6.650055
Al As
2 2
direct
0.333333 0.666667 0.000762 Al
0.666667 0.333333 0.500762 Al
0.333333 0.666667 0.375238 As
0.666667 0.333333 0.875238 As | 0.205137 | 38.317694 | 39.102263 | 39.886832 | 67.346252 | 67.359176 | 67.372101 | 0.256806 | [[ 9.29631040e-03 -2.76203122e-03 -1.45981723e-03 0.00000000e+00
0.00000000e+00 -1.79690929e-05]
[-2.76203122e-03 9.18729723e-03 -1.41689819e-03 0.00000000e+00
0.00000000e+00 -3.45659368e-06]
[-1.45981723e-03 -1.41689819e-03 7.64252192e-03 0.00000000e+00
0.00000000e+00 9.85163275e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 3.14901146e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
3.14580557e-02 0.00000000e+00]
[-1.79690929e-05 -3.45659368e-06 9.85163275e-06 0.00000000e+00
0.00000000e+00 2.51866798e-02]] | [[ 1.25204701e+02 4.25458962e+01 3.18034245e+01 0.00000000e+00
0.00000000e+00 8.27248033e-02]
[ 4.25458962e+01 1.26507278e+02 3.15807819e+01 0.00000000e+00
0.00000000e+00 3.53628650e-02]
[ 3.18034245e+01 3.15807819e+01 1.42776722e+02 0.00000000e+00
0.00000000e+00 -2.88225050e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 3.17559975e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
3.17883601e+01 0.00000000e+00]
[ 8.27248033e-02 3.53628650e-02 -2.88225050e-02 0.00000000e+00
0.00000000e+00 3.97036013e+01]] | [[ 1.25204701e+02 4.25458962e+01 3.18034245e+01 0.00000000e+00
0.00000000e+00 8.27248033e-02]
[ 4.25458962e+01 1.26507278e+02 3.15807819e+01 0.00000000e+00
0.00000000e+00 3.53628650e-02]
[ 3.18034245e+01 3.15807819e+01 1.42776722e+02 0.00000000e+00
0.00000000e+00 -2.88225050e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 3.17559975e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
3.17883601e+01 0.00000000e+00]
[ 8.27248033e-02 3.53628650e-02 -2.88225050e-02 0.00000000e+00
0.00000000e+00 3.97036013e+01]] |
mp-8882 | GaP | 4 | 186 | 83.366927 | Full Formula (Ga2 P2)
Reduced Formula: GaP
abc : 3.880143 3.880142 6.393927
angles: 90.000000 90.000000 119.999997
Sites (4)
# SP a b c
--- ---- -------- -------- --------
0 Ga 0.666667 0.333333 0.499948
1 Ga 0.333333 0.666667 0.999948
2 P 0.666667 0.333333 0.874052
3 P 0.333333 0.666667 0.374052 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_GaP
_symmetry_space_group_name_H-M 'P6_3mc'
_cell_length_a 3.88014339
_cell_length_b 3.88014250005
_cell_length_c 6.39392746
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999998977
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 186
_chemical_formula_structural GaP
_chemical_formula_sum 'Ga2 P2'
_cell_volume 83.3669267168
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ga Ga1 1 0.666667 0.333333 0.499948 0 . 1
Ga Ga2 1 0.333333 0.666667 0.999948 0 . 1
P P3 1 0.666667 0.333333 0.874052 0 . 1
P P4 1 0.333333 0.666667 0.374052 0 . 1
| Ga2 P2
1.0
3.880143 0.000000 0.000000
-1.940071 3.360302 0.000000
0.000000 0.000000 6.393927
Ga P
2 2
direct
0.666667 0.333333 0.499948 Ga
0.333333 0.666667 0.999948 Ga
0.666667 0.333333 0.874052 P
0.333333 0.666667 0.374052 P | 0.199247 | 50.168073 | 51.164737 | 52.1614 | 76.413107 | 76.43535 | 76.457592 | 0.226363 | [[ 0.00735145 -0.00196457 -0.00091626 0. 0. 0. ]
[-0.00196457 0.0073184 -0.00091184 0. 0. 0. ]
[-0.00091626 -0.00091184 0.00600223 0. 0. 0. ]
[ 0. 0. 0. 0.02390983 0. 0. ]
[ 0. 0. 0. 0. 0.02392466 0. ]
[ 0. 0. 0. 0. 0. 0.01921082]] | [[151.62625165 44.42775214 29.89548805 0. 0.
0. ]
[ 44.42775214 152.29575659 29.91822403 0. 0.
0. ]
[ 29.89548805 29.91822403 175.71339549 0. 0.
0. ]
[ 0. 0. 0. 41.82380094 0.
0. ]
[ 0. 0. 0. 0. 41.79788106
0. ]
[ 0. 0. 0. 0. 0.
52.05400629]] | [[151.62625165 44.42775214 29.89548805 0. 0.
0. ]
[ 44.42775214 152.29575659 29.91822403 0. 0.
0. ]
[ 29.89548805 29.91822403 175.71339549 0. 0.
0. ]
[ 0. 0. 0. 41.82380094 0.
0. ]
[ 0. 0. 0. 0. 41.79788106
0. ]
[ 0. 0. 0. 0. 0.
52.05400629]] |
mp-892 | ScPt | 2 | 221 | 36.144648 | Full Formula (Sc1 Pt1)
Reduced Formula: ScPt
abc : 3.306344 3.306344 3.306344
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Sc 0.5 0.5 0.5
1 Pt 0 0 0 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_ScPt
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.30634372
_cell_length_b 3.30634372
_cell_length_c 3.30634372
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 221
_chemical_formula_structural ScPt
_chemical_formula_sum 'Sc1 Pt1'
_cell_volume 36.1446479912
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Sc Sc1 1 0.500000 0.500000 0.500000 0 . 1
Pt Pt2 1 0.000000 0.000000 0.000000 0 . 1
| Sc1 Pt1
1.0
3.306344 0.000000 0.000000
0.000000 3.306344 0.000000
0.000000 0.000000 3.306344
Sc Pt
1 1
direct
0.500000 0.500000 0.500000 Sc
0.000000 0.000000 0.000000 Pt | 0.435605 | 38.744543 | 40.432276 | 42.120009 | 135.979026 | 135.979026 | 135.979026 | 0.364736 | [[ 0.01258067 -0.00506469 -0.00506465 0. 0. 0. ]
[-0.00506469 0.01258076 -0.00506469 0. 0. 0. ]
[-0.00506465 -0.00506469 0.0125807 0. 0. 0. ]
[ 0. 0. 0. 0.01948962 0. 0. ]
[ 0. 0. 0. 0. 0.01948967 0. ]
[ 0. 0. 0. 0. 0. 0.01948961]] | [[173.76089136 117.08837808 117.08846795 0. 0.
0. ]
[117.08837808 173.75983677 117.08818775 0. 0.
0. ]
[117.08846795 117.08818775 173.76043571 0. 0.
0. ]
[ 0. 0. 0. 51.3093654 0.
0. ]
[ 0. 0. 0. 0. 51.30923846
0. ]
[ 0. 0. 0. 0. 0.
51.30939785]] | [[173.76089136 117.08837808 117.08846795 0. 0.
0. ]
[117.08837808 173.75983677 117.08818775 0. 0.
0. ]
[117.08846795 117.08818775 173.76043571 0. 0.
0. ]
[ 0. 0. 0. 51.3093654 0.
0. ]
[ 0. 0. 0. 0. 51.30923846
0. ]
[ 0. 0. 0. 0. 0.
51.30939785]] |
mp-8938 | Si2Mo | 9 | 180 | 122.14803 | Full Formula (Si6 Mo3)
Reduced Formula: Si2Mo
abc : 4.616716 4.616716 6.617432
angles: 90.000000 90.000000 120.000002
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.163928 0.836072 0.833333
1 Si 0.327857 0.163928 0.166667
2 Si 0.836072 0.672143 0.5
3 Si 0.836072 0.163928 0.833333
4 Si 0.672143 0.836072 0.166667
5 Si 0.163928 0.327857 0.5
6 Mo 0.5 0 0.5
7 Mo 0 0.5 0.166667
8 Mo 0.5 0.5 0.833333 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Si2Mo
_symmetry_space_group_name_H-M 'P6_222'
_cell_length_a 4.61671644
_cell_length_b 4.61671564518
_cell_length_c 6.61743221
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.99999853
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 180
_chemical_formula_structural Si2Mo
_chemical_formula_sum 'Si6 Mo3'
_cell_volume 122.148029737
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Si Si1 1 0.163928 0.836072 0.833333 0 . 1
Si Si2 1 0.327857 0.163928 0.166667 0 . 1
Si Si3 1 0.836072 0.672143 0.500000 0 . 1
Si Si4 1 0.836072 0.163928 0.833333 0 . 1
Si Si5 1 0.672143 0.836072 0.166667 0 . 1
Si Si6 1 0.163928 0.327857 0.500000 0 . 1
Mo Mo7 1 0.500000 0.000000 0.500000 0 . 1
Mo Mo8 1 0.000000 0.500000 0.166667 0 . 1
Mo Mo9 1 0.500000 0.500000 0.833333 0 . 1
| Si6 Mo3
1.0
4.616716 0.000000 0.000000
-2.308358 3.998193 0.000000
0.000000 0.000000 6.617432
Si Mo
6 3
direct
0.163928 0.836072 0.833333 Si
0.327857 0.163928 0.166667 Si
0.836072 0.672143 0.500000 Si
0.836072 0.163928 0.833333 Si
0.672143 0.836072 0.166667 Si
0.163928 0.327857 0.500000 Si
0.500000 0.000000 0.500000 Mo
0.000000 0.500000 0.166667 Mo
0.500000 0.500000 0.833333 Mo | 0.04597 | 148.22771 | 148.839952 | 149.452194 | 206.805997 | 207.288458 | 207.770919 | 0.210317 | [[ 2.74945230e-03 -2.70184842e-04 -7.52054590e-04 0.00000000e+00
0.00000000e+00 -7.43423178e-07]
[-2.70184842e-04 2.75786301e-03 -7.54257444e-04 0.00000000e+00
0.00000000e+00 7.30551586e-08]
[-7.52054590e-04 -7.54257444e-04 2.88112817e-03 0.00000000e+00
0.00000000e+00 2.03347705e-07]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 7.04474837e-03
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
7.03371277e-03 0.00000000e+00]
[-7.43423178e-07 7.30551586e-08 2.03347705e-07 0.00000000e+00
0.00000000e+00 6.10016965e-03]] | [[4.05195737e+02 7.39155018e+01 1.25117871e+02 0.00000000e+00
0.00000000e+00 4.43249250e-02]
[7.39155018e+01 4.04046952e+02 1.25070421e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[1.25117871e+02 1.25070421e+02 4.12487989e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 1.41949712e+02
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.42172425e+02 0.00000000e+00]
[4.43249250e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.63929873e+02]] | [[4.05195737e+02 7.39155018e+01 1.25117871e+02 0.00000000e+00
0.00000000e+00 4.43249250e-02]
[7.39155018e+01 4.04046952e+02 1.25070421e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[1.25117871e+02 1.25070421e+02 4.12487989e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 1.41949712e+02
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.42172425e+02 0.00000000e+00]
[4.43249250e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 1.63929873e+02]] |
mp-8939 | Si2W | 9 | 180 | 122.838049 | Full Formula (Si6 W3)
Reduced Formula: Si2W
abc : 4.617553 4.617553 6.652401
angles: 90.000000 90.000000 119.999990
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.163632 0.836368 0.833333
1 Si 0.327265 0.163632 0.166667
2 Si 0.836368 0.672735 0.5
3 Si 0.836368 0.163632 0.833333
4 Si 0.672735 0.836368 0.166667
5 Si 0.163632 0.327265 0.5
6 W 0.5 0 0.5
7 W 0 0.5 0.166667
8 W 0.5 0.5 0.833333 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Si2W
_symmetry_space_group_name_H-M 'P6_222'
_cell_length_a 4.61755336
_cell_length_b 4.61755312464
_cell_length_c 6.65240114
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999994522
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 180
_chemical_formula_structural Si2W
_chemical_formula_sum 'Si6 W3'
_cell_volume 122.838048546
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Si Si1 1 0.163632 0.836368 0.833333 0 . 1
Si Si2 1 0.327265 0.163632 0.166667 0 . 1
Si Si3 1 0.836368 0.672735 0.500000 0 . 1
Si Si4 1 0.836368 0.163632 0.833333 0 . 1
Si Si5 1 0.672735 0.836368 0.166667 0 . 1
Si Si6 1 0.163632 0.327265 0.500000 0 . 1
W W7 1 0.500000 0.000000 0.500000 0 . 1
W W8 1 0.000000 0.500000 0.166667 0 . 1
W W9 1 0.500000 0.500000 0.833333 0 . 1
| Si6 W3
1.0
4.617553 0.000000 0.000000
-2.308776 3.998919 0.000000
0.000000 0.000000 6.652401
Si W
6 3
direct
0.163632 0.836368 0.833333 Si
0.327265 0.163632 0.166667 Si
0.836368 0.672735 0.500000 Si
0.836368 0.163632 0.833333 Si
0.672735 0.836368 0.166667 Si
0.163632 0.327265 0.500000 Si
0.500000 0.000000 0.500000 W
0.000000 0.500000 0.166667 W
0.500000 0.500000 0.833333 W | 0.087682 | 146.228858 | 147.453014 | 148.67717 | 220.490181 | 220.927553 | 221.364924 | 0.227018 | [[ 2.70375093e-03 -2.09023604e-04 -8.71062065e-04 0.00000000e+00
0.00000000e+00 5.04936530e-07]
[-2.09023604e-04 2.69934179e-03 -8.71396147e-04 0.00000000e+00
0.00000000e+00 7.61535489e-07]
[-8.71062065e-04 -8.71396147e-04 3.03522026e-03 0.00000000e+00
0.00000000e+00 8.52846956e-07]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 7.22230535e-03
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
7.22796686e-03 0.00000000e+00]
[ 5.04936530e-07 7.61535489e-07 8.52846956e-07 0.00000000e+00
0.00000000e+00 5.88964534e-03]] | [[ 4.22349041e+02 7.91701186e+01 1.43937106e+02 0.00000000e+00
0.00000000e+00 -6.72887100e-02]
[ 7.91701186e+01 4.23142465e+02 1.44202672e+02 0.00000000e+00
0.00000000e+00 -8.23813100e-02]
[ 1.43937106e+02 1.44202672e+02 4.12173014e+02 0.00000000e+00
0.00000000e+00 -9.06701550e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.38459945e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.38351492e+02 0.00000000e+00]
[-6.72887100e-02 -8.23813100e-02 -9.06701550e-02 0.00000000e+00
0.00000000e+00 1.69789540e+02]] | [[ 4.22349041e+02 7.91701186e+01 1.43937106e+02 0.00000000e+00
0.00000000e+00 -6.72887100e-02]
[ 7.91701186e+01 4.23142465e+02 1.44202672e+02 0.00000000e+00
0.00000000e+00 -8.23813100e-02]
[ 1.43937106e+02 1.44202672e+02 4.12173014e+02 0.00000000e+00
0.00000000e+00 -9.06701550e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.38459945e+02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.38351492e+02 0.00000000e+00]
[-6.72887100e-02 -8.23813100e-02 -9.06701550e-02 0.00000000e+00
0.00000000e+00 1.69789540e+02]] |
mp-894 | ZnPt | 2 | 123 | 29.339845 | Full Formula (Zn1 Pt1)
Reduced Formula: ZnPt
abc : 2.891721 2.891721 3.508689
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Zn 0.5 0.5 0.5
1 Pt 0 0 0 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_ZnPt
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 2.89172144
_cell_length_b 2.89172144
_cell_length_c 3.5086892
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 123
_chemical_formula_structural ZnPt
_chemical_formula_sum 'Zn1 Pt1'
_cell_volume 29.3398446529
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Zn Zn1 1 0.500000 0.500000 0.500000 0 . 1
Pt Pt2 1 0.000000 0.000000 0.000000 0 . 1
| Zn1 Pt1
1.0
2.891721 0.000000 0.000000
0.000000 2.891721 0.000000
0.000000 0.000000 3.508689
Zn Pt
1 1
direct
0.500000 0.500000 0.500000 Zn
0.000000 0.000000 0.000000 Pt | 0.834291 | 57.707683 | 62.51662 | 67.325558 | 171.884777 | 171.967602 | 172.050427 | 0.337877 | [[ 0.00595319 0.00059983 -0.00473699 0. 0. 0. ]
[ 0.00059983 0.00595319 -0.004737 0. 0. 0. ]
[-0.00473699 -0.004737 0.01165978 0. 0. 0. ]
[ 0. 0. 0. 0.01279791 0. 0. ]
[ 0. 0. 0. 0. 0.01279794 0. ]
[ 0. 0. 0. 0. 0. 0.01779396]] | [[278.30730273 91.5089102 150.24431325 0. 0.
0. ]
[ 91.5089102 278.30745904 150.24445009 0. 0.
0. ]
[150.24431325 150.24445009 207.84373239 0. 0.
0. ]
[ 0. 0. 0. 78.13774758 0.
0. ]
[ 0. 0. 0. 0. 78.1376015
0. ]
[ 0. 0. 0. 0. 0.
56.19883182]] | [[278.30730273 91.5089102 150.24431325 0. 0.
0. ]
[ 91.5089102 278.30745904 150.24445009 0. 0.
0. ]
[150.24431325 150.24445009 207.84373239 0. 0.
0. ]
[ 0. 0. 0. 78.13774758 0.
0. ]
[ 0. 0. 0. 0. 78.1376015
0. ]
[ 0. 0. 0. 0. 0.
56.19883182]] |
mp-8982 | CaSiPt | 12 | 14 | 241.462236 | Full Formula (Ca4 Si4 Pt4)
Reduced Formula: CaSiPt
abc : 7.292697 5.890329 5.949492
angles: 90.000000 109.125410 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Ca 0.114326 0.128845 0.318097
1 Ca 0.614326 0.371155 0.818097
2 Ca 0.885674 0.871155 0.681903
3 Ca 0.385674 0.628845 0.181903
4 Si 0.947479 0.620443 0.180171
5 Si 0.052521 0.379557 0.819829
6 Si 0.552521 0.120443 0.319829
7 Si 0.447479 0.879557 0.680171
8 Pt 0.191562 0.608831 0.568893
9 Pt 0.808438 0.391169 0.431107
10 Pt 0.691562 0.891169 0.068893
11 Pt 0.308438 0.108831 0.931107 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_CaSiPt
_symmetry_space_group_name_H-M 'P2_1/c'
_cell_length_a 7.29269680441
_cell_length_b 5.89032937
_cell_length_c 5.94949218227
_cell_angle_alpha 90.0
_cell_angle_beta 109.125411482
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 14
_chemical_formula_structural CaSiPt
_chemical_formula_sum 'Ca4 Si4 Pt4'
_cell_volume 241.462236318
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ca Ca1 1 0.114326 0.128845 0.318097 0 . 1
Ca Ca2 1 0.614326 0.371155 0.818097 0 . 1
Ca Ca3 1 0.885674 0.871155 0.681903 0 . 1
Ca Ca4 1 0.385674 0.628845 0.181903 0 . 1
Si Si5 1 0.947479 0.620443 0.180171 0 . 1
Si Si6 1 0.052521 0.379557 0.819829 0 . 1
Si Si7 1 0.552521 0.120443 0.319829 0 . 1
Si Si8 1 0.447479 0.879557 0.680171 0 . 1
Pt Pt9 1 0.191562 0.608831 0.568893 0 . 1
Pt Pt10 1 0.808438 0.391169 0.431107 0 . 1
Pt Pt11 1 0.691562 0.891169 0.068893 0 . 1
Pt Pt12 1 0.308438 0.108831 0.931107 0 . 1
| Ca4 Si4 Pt4
1.0
6.890233 0.000000 -2.389167
0.000000 5.890329 0.000000
-0.000164 0.000000 5.949492
Ca Si Pt
4 4 4
direct
0.114326 0.128845 0.318097 Ca
0.614326 0.371155 0.818097 Ca
0.885674 0.871155 0.681903 Ca
0.385674 0.628845 0.181903 Ca
0.947479 0.620443 0.180171 Si
0.052521 0.379557 0.819829 Si
0.552521 0.120443 0.319829 Si
0.447479 0.879557 0.680171 Si
0.191562 0.608831 0.568893 Pt
0.808438 0.391169 0.431107 Pt
0.691562 0.891169 0.068893 Pt
0.308438 0.108831 0.931107 Pt | 0.829206 | 31.602368 | 33.834205 | 36.066043 | 56.531326 | 60.00748 | 63.483634 | 0.262685 | [[ 0.01467761 -0.00990896 -0.00447896 0. -0.00302324 0. ]
[-0.00990896 0.01933291 0.0006725 0. 0.00381563 0. ]
[-0.00447896 0.0006725 0.01110963 0. -0.00012672 0. ]
[ 0. 0. 0. 0.03243077 0. 0.00101898]
[-0.00302324 0.00381563 -0.00012672 0. 0.0228338 0. ]
[ 0. 0. 0. 0.00101898 0. 0.02450399]] | [[125.06762701 61.17294298 46.79452603 0. 6.59659561
0. ]
[ 61.17294298 83.53444218 19.54030434 0. -5.75114202
0. ]
[ 46.79452603 19.54030434 107.73509119 0. 3.52828566
0. ]
[ 0. 0. 0. 30.87525134 0.
-1.2839284 ]
[ 6.59659561 -5.75114202 3.52828566 0. 45.64875458
0. ]
[ 0. 0. 0. -1.2839284 0.
40.86307856]] | [[125.06689755 61.17326094 46.79469565 0. 6.59623552
0. ]
[ 61.17326094 83.53444218 19.53998638 0. -5.74999103
0. ]
[ 46.79469565 19.53998638 107.73548141 0. 3.52912492
0. ]
[ 0. 0. 0. 30.87518035 0.
-1.28365228]
[ 6.59623552 -5.74999103 3.52912492 0. 45.6489242
0. ]
[ 0. 0. 0. -1.28365228 0.
40.86314955]] |
mp-8983 | CaSiPt | 12 | 62 | 227.704211 | Full Formula (Ca4 Si4 Pt4)
Reduced Formula: CaSiPt
abc : 4.386040 7.167312 7.243394
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- -------- --------
0 Ca 0.75 0.505892 0.188886
1 Ca 0.25 0.994108 0.688886
2 Ca 0.75 0.005892 0.311114
3 Ca 0.25 0.494108 0.811114
4 Si 0.25 0.826444 0.081279
5 Si 0.25 0.326444 0.418721
6 Si 0.75 0.173556 0.918721
7 Si 0.75 0.673556 0.581279
8 Pt 0.25 0.690732 0.402618
9 Pt 0.25 0.190732 0.097382
10 Pt 0.75 0.809268 0.902618
11 Pt 0.75 0.309268 0.597382 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_CaSiPt
_symmetry_space_group_name_H-M Pmnb
_cell_length_a 4.38604035
_cell_length_b 7.16731213
_cell_length_c 7.24339421
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 62
_chemical_formula_structural CaSiPt
_chemical_formula_sum 'Ca4 Si4 Pt4'
_cell_volume 227.704211065
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ca Ca1 1 0.750000 0.505892 0.188886 0 . 1
Ca Ca2 1 0.250000 0.994108 0.688886 0 . 1
Ca Ca3 1 0.750000 0.005892 0.311114 0 . 1
Ca Ca4 1 0.250000 0.494108 0.811114 0 . 1
Si Si5 1 0.250000 0.826444 0.081279 0 . 1
Si Si6 1 0.250000 0.326444 0.418721 0 . 1
Si Si7 1 0.750000 0.173556 0.918721 0 . 1
Si Si8 1 0.750000 0.673556 0.581279 0 . 1
Pt Pt9 1 0.250000 0.690732 0.402618 0 . 1
Pt Pt10 1 0.250000 0.190732 0.097382 0 . 1
Pt Pt11 1 0.750000 0.809268 0.902618 0 . 1
Pt Pt12 1 0.750000 0.309268 0.597382 0 . 1
| Ca4 Si4 Pt4
1.0
4.386040 0.000000 0.000000
0.000000 7.167312 0.000000
0.000000 0.000000 7.243394
Ca Si Pt
4 4 4
direct
0.750000 0.505892 0.188886 Ca
0.250000 0.994108 0.688886 Ca
0.750000 0.005892 0.311114 Ca
0.250000 0.494108 0.811114 Ca
0.250000 0.826444 0.081279 Si
0.250000 0.326444 0.418721 Si
0.750000 0.173556 0.918721 Si
0.750000 0.673556 0.581279 Si
0.250000 0.690732 0.402618 Pt
0.250000 0.190732 0.097382 Pt
0.750000 0.809268 0.902618 Pt
0.750000 0.309268 0.597382 Pt | 0.29297 | 38.522968 | 39.62207 | 40.721172 | 101.542773 | 101.931639 | 102.320505 | 0.327938 | [[ 0.00918714 -0.00359539 -0.00168189 0. 0. 0. ]
[-0.00359539 0.01112515 -0.00424391 0. 0. 0. ]
[-0.00168189 -0.00424391 0.00857814 0. 0. 0. ]
[ 0. 0. 0. 0.01766455 0. 0. ]
[ 0. 0. 0. 0. 0.03276381 0. ]
[ 0. 0. 0. 0. 0. 0.02814884]] | [[149.57779894 73.37536834 65.62860814 0. 0.
0. ]
[ 73.37536834 146.7909615 87.0091601 0. 0.
0. ]
[ 65.62860814 87.0091601 172.48950841 0. 0.
0. ]
[ 0. 0. 0. 56.61056832 0.
0. ]
[ 0. 0. 0. 0. 30.52147655
0. ]
[ 0. 0. 0. 0. 0.
35.5254385 ]] | [[172.48950841 65.62860814 87.0091601 0. 0.
0. ]
[ 65.62860814 149.57779894 73.37536834 0. 0.
0. ]
[ 87.0091601 73.37536834 146.7909615 0. 0.
0. ]
[ 0. 0. 0. 35.5254385 0.
0. ]
[ 0. 0. 0. 0. 56.61056832
0. ]
[ 0. 0. 0. 0. 0.
30.52147655]] |
mp-8996 | Sc3RuC4 | 16 | 71 | 186.241153 | Full Formula (Sc6 Ru2 C8)
Reduced Formula: Sc3RuC4
abc : 3.318903 4.514441 12.430171
angles: 90.000000 90.000000 90.000000
Sites (16)
# SP a b c
--- ---- --- -------- --------
0 Sc 0 0 0.810546
1 Sc 0 0 0.189454
2 Sc 0 0.5 0
3 Sc 0.5 0.5 0.310546
4 Sc 0.5 0.5 0.689454
5 Sc 0.5 0 0.5
6 Ru 0.5 0 0
7 Ru 0 0.5 0.5
8 C 0.5 0.658254 0.129198
9 C 0.5 0.341746 0.870802
10 C 0.5 0.658254 0.870802
11 C 0.5 0.341746 0.129198
12 C 0 0.158254 0.629198
13 C 0 0.841746 0.370802
14 C 0 0.158254 0.370802
15 C 0 0.841746 0.629198 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Sc3RuC4
_symmetry_space_group_name_H-M Immm
_cell_length_a 3.31890314
_cell_length_b 4.51444076
_cell_length_c 12.43017136
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 71
_chemical_formula_structural Sc3RuC4
_chemical_formula_sum 'Sc6 Ru2 C8'
_cell_volume 186.241153244
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Sc Sc1 1 0.000000 0.000000 0.810546 0 . 1
Sc Sc2 1 0.000000 0.000000 0.189454 0 . 1
Sc Sc3 1 0.000000 0.500000 0.000000 0 . 1
Sc Sc4 1 0.500000 0.500000 0.310546 0 . 1
Sc Sc5 1 0.500000 0.500000 0.689454 0 . 1
Sc Sc6 1 0.500000 0.000000 0.500000 0 . 1
Ru Ru7 1 0.500000 0.000000 0.000000 0 . 1
Ru Ru8 1 0.000000 0.500000 0.500000 0 . 1
C C9 1 0.500000 0.658254 0.129198 0 . 1
C C10 1 0.500000 0.341746 0.870802 0 . 1
C C11 1 0.500000 0.658254 0.870802 0 . 1
C C12 1 0.500000 0.341746 0.129198 0 . 1
C C13 1 0.000000 0.158254 0.629198 0 . 1
C C14 1 0.000000 0.841746 0.370802 0 . 1
C C15 1 0.000000 0.158254 0.370802 0 . 1
C C16 1 0.000000 0.841746 0.629198 0 . 1
| Sc6 Ru2 C8
1.0
3.318903 0.000000 0.000000
0.000000 4.514441 0.000000
0.000000 0.000000 12.430171
Sc Ru C
6 2 8
direct
0.000000 0.000000 0.810546 Sc
0.000000 0.000000 0.189454 Sc
0.000000 0.500000 0.000000 Sc
0.500000 0.500000 0.310546 Sc
0.500000 0.500000 0.689454 Sc
0.500000 0.000000 0.500000 Sc
0.500000 0.000000 0.000000 Ru
0.000000 0.500000 0.500000 Ru
0.500000 0.658254 0.129198 C
0.500000 0.341746 0.870802 C
0.500000 0.658254 0.870802 C
0.500000 0.341746 0.129198 C
0.000000 0.158254 0.629198 C
0.000000 0.841746 0.370802 C
0.000000 0.158254 0.370802 C
0.000000 0.841746 0.629198 C | 0.358218 | 107.477884 | 110.599133 | 113.720381 | 174.273104 | 180.181832 | 186.09056 | 0.24522 | [[ 0.00385146 -0.00089198 -0.00209447 0. 0. 0. ]
[-0.00089198 0.00319854 -0.0005314 0. 0. 0. ]
[-0.00209447 -0.0005314 0.00572382 0. 0. 0. ]
[ 0. 0. 0. 0.00907538 0. 0. ]
[ 0. 0. 0. 0. 0.00782992 0. ]
[ 0. 0. 0. 0. 0. 0.00789368]] | [[368.97010248 127.28995611 146.83151631 0. 0.
0. ]
[127.28995611 361.45410677 80.13541089 0. 0.
0. ]
[146.83151631 80.13541089 235.87706397 0. 0.
0. ]
[ 0. 0. 0. 110.18823165 0.
0. ]
[ 0. 0. 0. 0. 127.71520132
0. ]
[ 0. 0. 0. 0. 0.
126.6836772 ]] | [[235.87706397 146.83151631 80.13541089 0. 0.
0. ]
[146.83151631 368.97010248 127.28995611 0. 0.
0. ]
[ 80.13541089 127.28995611 361.45410677 0. 0.
0. ]
[ 0. 0. 0. 126.6836772 0.
0. ]
[ 0. 0. 0. 0. 110.18823165
0. ]
[ 0. 0. 0. 0. 0.
127.71520132]] |
mp-90 | Cr | 2 | 229 | 23.16198 | Full Formula (Cr2)
Reduced Formula: Cr
abc : 2.850527 2.850527 2.850527
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Cr 0 0 0
1 Cr 0.5 0.5 0.5 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Cr
_symmetry_space_group_name_H-M Im-3m
_cell_length_a 2.85052745
_cell_length_b 2.85052745
_cell_length_c 2.85052745
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 229
_chemical_formula_structural Cr
_chemical_formula_sum Cr2
_cell_volume 23.1619800167
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Cr Cr1 1 0.000000 0.000000 0.000000 0 . 1
Cr Cr2 1 0.500000 0.500000 0.500000 0 . 1
| Cr2
1.0
2.850527 0.000000 0.000000
0.000000 2.850527 0.000000
0.000000 0.000000 2.850527
Cr
2
direct
0.000000 0.000000 0.000000 Cr
0.500000 0.500000 0.500000 Cr | 0.394425 | 123.689325 | 128.567947 | 133.446569 | 259.276841 | 259.276841 | 259.276841 | 0.287233 | [[ 0.00227891 -0.00049661 -0.00049663 0. 0. 0. ]
[-0.00049661 0.00227889 -0.00049665 0. 0. 0. ]
[-0.00049663 -0.00049665 0.00227885 0. 0. 0. ]
[ 0. 0. 0. 0.00977395 0. 0. ]
[ 0. 0. 0. 0. 0.00977394 0. ]
[ 0. 0. 0. 0. 0. 0.00977394]] | [[499.46550638 139.17377266 139.1792074 0. 0.
0. ]
[139.17377266 499.47048369 139.18332287 0. 0.
0. ]
[139.1792074 139.18332287 499.48297154 0. 0.
0. ]
[ 0. 0. 0. 102.31280351 0.
0. ]
[ 0. 0. 0. 0. 102.31293454
0. ]
[ 0. 0. 0. 0. 0.
102.31288774]] | [[499.46550638 139.17377266 139.1792074 0. 0.
0. ]
[139.17377266 499.47048369 139.18332287 0. 0.
0. ]
[139.1792074 139.18332287 499.48297154 0. 0.
0. ]
[ 0. 0. 0. 102.31280351 0.
0. ]
[ 0. 0. 0. 0. 102.31293454
0. ]
[ 0. 0. 0. 0. 0.
102.31288774]] |
mp-9023 | ScSiAu | 6 | 187 | 108.045295 | Full Formula (Sc2 Si2 Au2)
Reduced Formula: ScSiAu
abc : 4.261631 4.261630 6.869476
angles: 90.000000 90.000000 119.999999
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Sc 0 0 0
1 Sc 0 0 0.5
2 Si 0.333333 0.666667 0.703896
3 Si 0.333333 0.666667 0.296104
4 Au 0.666667 0.333333 0.215951
5 Au 0.666667 0.333333 0.784049 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_ScSiAu
_symmetry_space_group_name_H-M P-6m2
_cell_length_a 4.26163067
_cell_length_b 4.26163059303
_cell_length_c 6.86947617
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000000675
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 187
_chemical_formula_structural ScSiAu
_chemical_formula_sum 'Sc2 Si2 Au2'
_cell_volume 108.045295305
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Sc Sc1 1 0.000000 0.000000 0.000000 0 . 1
Sc Sc2 1 0.000000 0.000000 0.500000 0 . 1
Si Si3 1 0.333333 0.666667 0.703896 0 . 1
Si Si4 1 0.333333 0.666667 0.296104 0 . 1
Au Au5 1 0.666667 0.333333 0.215951 0 . 1
Au Au6 1 0.666667 0.333333 0.784049 0 . 1
| Sc2 Si2 Au2
1.0
4.261631 0.000000 0.000000
-2.130815 3.690680 0.000000
0.000000 0.000000 6.869476
Sc Si Au
2 2 2
direct
0.000000 0.000000 0.000000 Sc
0.000000 0.000000 0.500000 Sc
0.333333 0.666667 0.703896 Si
0.333333 0.666667 0.296104 Si
0.666667 0.333333 0.215951 Au
0.666667 0.333333 0.784049 Au | 0.180238 | 62.241939 | 62.933192 | 63.624445 | 109.034839 | 112.806294 | 116.577749 | 0.264796 | [[ 6.20991130e-03 -2.55256168e-03 -1.51551015e-03 0.00000000e+00
0.00000000e+00 2.90041998e-06]
[-2.55256168e-03 6.19938551e-03 -1.50947435e-03 0.00000000e+00
0.00000000e+00 -7.04422608e-06]
[-1.51551015e-03 -1.50947435e-03 7.91717605e-03 0.00000000e+00
0.00000000e+00 1.71518267e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.42461523e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.42254099e-02 0.00000000e+00]
[ 2.90041998e-06 -7.04422608e-06 1.71518267e-06 0.00000000e+00
0.00000000e+00 1.73214329e-02]] | [[2.19587474e+02 1.05548413e+02 6.21572218e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[1.05548413e+02 2.19892869e+02 6.21284940e+01 0.00000000e+00
0.00000000e+00 6.55995750e-02]
[6.21572218e+01 6.21284940e+01 1.50051137e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 7.01943922e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
7.02967442e+01 0.00000000e+00]
[0.00000000e+00 6.55995750e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 5.77319709e+01]] | [[2.19587474e+02 1.05548413e+02 6.21572218e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[1.05548413e+02 2.19892869e+02 6.21284940e+01 0.00000000e+00
0.00000000e+00 6.55995750e-02]
[6.21572218e+01 6.21284940e+01 1.50051137e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 7.01943922e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
7.02967442e+01 0.00000000e+00]
[0.00000000e+00 6.55995750e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 5.77319709e+01]] |
mp-9025 | YSiAu | 6 | 186 | 124.979265 | Full Formula (Y2 Si2 Au2)
Reduced Formula: YSiAu
abc : 4.317927 4.317927 7.740281
angles: 90.000000 90.000000 120.000009
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Y 0 0 0.499778
1 Y 0 0 0.999778
2 Si 0.666667 0.333333 0.272682
3 Si 0.333333 0.666667 0.772682
4 Au 0.333333 0.666667 0.23654
5 Au 0.666667 0.333333 0.73654 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_YSiAu
_symmetry_space_group_name_H-M 'P6_3mc'
_cell_length_a 4.31792724
_cell_length_b 4.31792687494
_cell_length_c 7.74028127
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000002797
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 186
_chemical_formula_structural YSiAu
_chemical_formula_sum 'Y2 Si2 Au2'
_cell_volume 124.979264669
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Y Y1 1 0.000000 0.000000 0.499778 0 . 1
Y Y2 1 0.000000 0.000000 0.999778 0 . 1
Si Si3 1 0.666667 0.333333 0.272682 0 . 1
Si Si4 1 0.333333 0.666667 0.772682 0 . 1
Au Au5 1 0.333333 0.666667 0.236540 0 . 1
Au Au6 1 0.666667 0.333333 0.736540 0 . 1
| Y2 Si2 Au2
1.0
4.317927 0.000000 0.000000
-2.158964 3.739434 0.000000
0.000000 0.000000 7.740281
Y Si Au
2 2 2
direct
0.000000 0.000000 0.499778 Y
0.000000 0.000000 0.999778 Y
0.666667 0.333333 0.272682 Si
0.333333 0.666667 0.772682 Si
0.333333 0.666667 0.236540 Au
0.666667 0.333333 0.736540 Au | 1.352686 | 39.657826 | 43.976862 | 48.295898 | 82.160591 | 92.989777 | 103.818963 | 0.295739 | [[ 0.00775379 -0.00078143 -0.00624309 0. 0. 0. ]
[-0.00078143 0.00773193 -0.00620627 0. 0. 0. ]
[-0.00624309 -0.00620627 0.02314715 0. 0. 0. ]
[ 0. 0. 0. 0.01968425 0. 0. ]
[ 0. 0. 0. 0. 0.01970593 0. ]
[ 0. 0. 0. 0. 0. 0.01753679]] | [[196.98982748 79.71105454 74.50305977 0. 0.
0. ]
[ 79.71105454 197.05665244 74.33445151 0. 0.
0. ]
[ 74.50305977 74.33445151 83.22705801 0. 0.
0. ]
[ 0. 0. 0. 50.80204948 0.
0. ]
[ 0. 0. 0. 0. 50.74615427
0. ]
[ 0. 0. 0. 0. 0.
57.02296387]] | [[196.98982748 79.71105454 74.50305977 0. 0.
0. ]
[ 79.71105454 197.05665244 74.33445151 0. 0.
0. ]
[ 74.50305977 74.33445151 83.22705801 0. 0.
0. ]
[ 0. 0. 0. 50.80204948 0.
0. ]
[ 0. 0. 0. 0. 50.74615427
0. ]
[ 0. 0. 0. 0. 0.
57.02296387]] |
mp-91 | W | 2 | 229 | 32.461498 | Full Formula (W2)
Reduced Formula: W
abc : 3.189991 3.189991 3.189991
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 W 0 0 0
1 W 0.5 0.5 0.5 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_W
_symmetry_space_group_name_H-M Im-3m
_cell_length_a 3.18999144
_cell_length_b 3.18999144
_cell_length_c 3.18999144
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 229
_chemical_formula_structural W
_chemical_formula_sum W2
_cell_volume 32.4614976785
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
W W1 1 0.000000 0.000000 0.000000 0 . 1
W W2 1 0.500000 0.500000 0.500000 0 . 1
| W2
1.0
3.189991 0.000000 0.000000
0.000000 3.189991 0.000000
0.000000 0.000000 3.189991
W
2
direct
0.000000 0.000000 0.000000 W
0.500000 0.500000 0.500000 W | 0.007477 | 147.157274 | 147.267298 | 147.377322 | 303.938014 | 303.938014 | 303.938014 | 0.291422 | [[ 0.00252436 -0.00071382 -0.00071383 0. 0. 0. ]
[-0.00071382 0.00252437 -0.00071383 0. 0. 0. ]
[-0.00071383 -0.00071383 0.00252436 0. 0. 0. ]
[ 0. 0. 0. 0.00700817 0. 0. ]
[ 0. 0. 0. 0. 0.00700817 0. ]
[ 0. 0. 0. 0. 0. 0.00700815]] | [[509.81514004 200.99924494 201.00048212 0. 0.
0. ]
[200.99924494 509.81253178 200.99999231 0. 0.
0. ]
[201.00048212 200.99999231 509.8150135 0. 0.
0. ]
[ 0. 0. 0. 142.69066302 0.
0. ]
[ 0. 0. 0. 0. 142.69065356
0. ]
[ 0. 0. 0. 0. 0.
142.69097123]] | [[509.81514004 200.99924494 201.00048212 0. 0.
0. ]
[200.99924494 509.81253178 200.99999231 0. 0.
0. ]
[201.00048212 200.99999231 509.8150135 0. 0.
0. ]
[ 0. 0. 0. 142.69066302 0.
0. ]
[ 0. 0. 0. 0. 142.69065356
0. ]
[ 0. 0. 0. 0. 0.
142.69097123]] |
mp-910 | NbC | 8 | 225 | 91.488706 | Full Formula (Nb4 C4)
Reduced Formula: NbC
abc : 4.505979 4.505979 4.505979
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- --- --- ---
0 Nb 0 0 0
1 Nb 0 0.5 0.5
2 Nb 0.5 0 0.5
3 Nb 0.5 0.5 0
4 C 0.5 0.5 0.5
5 C 0.5 0 0
6 C 0 0.5 0
7 C 0 0 0.5 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_NbC
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 4.50597898
_cell_length_b 4.50597898
_cell_length_c 4.50597898
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 225
_chemical_formula_structural NbC
_chemical_formula_sum 'Nb4 C4'
_cell_volume 91.4887058495
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Nb Nb1 1 0.000000 0.000000 0.000000 0 . 1
Nb Nb2 1 0.000000 0.500000 0.500000 0 . 1
Nb Nb3 1 0.500000 0.000000 0.500000 0 . 1
Nb Nb4 1 0.500000 0.500000 0.000000 0 . 1
C C5 1 0.500000 0.500000 0.500000 0 . 1
C C6 1 0.500000 0.000000 0.000000 0 . 1
C C7 1 0.000000 0.500000 0.000000 0 . 1
C C8 1 0.000000 0.000000 0.500000 0 . 1
| Nb4 C4
1.0
4.505979 0.000000 0.000000
0.000000 4.505979 0.000000
0.000000 0.000000 4.505979
Nb C
4 4
direct
0.000000 0.000000 0.000000 Nb
0.000000 0.500000 0.500000 Nb
0.500000 0.000000 0.500000 Nb
0.500000 0.500000 0.000000 Nb
0.500000 0.500000 0.500000 C
0.500000 0.000000 0.000000 C
0.000000 0.500000 0.000000 C
0.000000 0.000000 0.500000 C | 0.215169 | 192.657734 | 196.803123 | 200.948511 | 300.148045 | 300.148045 | 300.148045 | 0.230959 | [[ 0.00168742 -0.00028843 -0.00028843 0. 0. 0. ]
[-0.00028843 0.00168742 -0.00028843 0. 0. 0. ]
[-0.00028843 -0.00028843 0.00168744 0. 0. 0. ]
[ 0. 0. 0. 0.00601644 0. 0. ]
[ 0. 0. 0. 0. 0.00601644 0. ]
[ 0. 0. 0. 0. 0. 0.00601644]] | [[637.55634691 131.44552624 131.44542226 0. 0.
0. ]
[131.44552624 637.55493961 131.44429651 0. 0.
0. ]
[131.44542226 131.44429651 637.55062748 0. 0.
0. ]
[ 0. 0. 0. 166.21122388 0.
0. ]
[ 0. 0. 0. 0. 166.21122115
0. ]
[ 0. 0. 0. 0. 0.
166.21122125]] | [[637.55634691 131.44552624 131.44542226 0. 0.
0. ]
[131.44552624 637.55493961 131.44429651 0. 0.
0. ]
[131.44542226 131.44429651 637.55062748 0. 0.
0. ]
[ 0. 0. 0. 166.21122388 0.
0. ]
[ 0. 0. 0. 0. 166.21122115
0. ]
[ 0. 0. 0. 0. 0.
166.21122125]] |
mp-915 | YCd | 2 | 221 | 53.08357 | Full Formula (Y1 Cd1)
Reduced Formula: YCd
abc : 3.758259 3.758259 3.758259
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Y 0.5 0.5 0.5
1 Cd 0 0 0 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_YCd
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.758259
_cell_length_b 3.758259
_cell_length_c 3.758259
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 221
_chemical_formula_structural YCd
_chemical_formula_sum 'Y1 Cd1'
_cell_volume 53.0835695005
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Y Y1 1 0.500000 0.500000 0.500000 0 . 1
Cd Cd2 1 0.000000 0.000000 0.000000 0 . 1
| Y1 Cd1
1.0
3.758259 0.000000 0.000000
0.000000 3.758259 0.000000
0.000000 0.000000 3.758259
Y Cd
1 1
direct
0.500000 0.500000 0.500000 Y
0.000000 0.000000 0.000000 Cd | 2.256219 | 20.258169 | 24.828856 | 29.399542 | 56.892684 | 56.892684 | 56.892684 | 0.309504 | [[ 0.03099615 -0.01256856 -0.01256859 0. 0. 0. ]
[-0.01256856 0.03099627 -0.01256854 0. 0. 0. ]
[-0.01256859 -0.01256854 0.03099593 0. 0. 0. ]
[ 0. 0. 0. 0.0241851 0. 0. ]
[ 0. 0. 0. 0. 0.02418517 0. ]
[ 0. 0. 0. 0. 0. 0.02418502]] | [[72.19556329 49.24101027 49.24144506 0. 0. 0. ]
[49.24101027 72.19511243 49.24122338 0. 0. 0. ]
[49.24144506 49.24122338 72.19612493 0. 0. 0. ]
[ 0. 0. 0. 41.34776346 0. 0. ]
[ 0. 0. 0. 0. 41.34765752 0. ]
[ 0. 0. 0. 0. 0. 41.34791725]] | [[72.19556329 49.24101027 49.24144506 0. 0. 0. ]
[49.24101027 72.19511243 49.24122338 0. 0. 0. ]
[49.24144506 49.24122338 72.19612493 0. 0. 0. ]
[ 0. 0. 0. 41.34776346 0. 0. ]
[ 0. 0. 0. 0. 41.34765752 0. ]
[ 0. 0. 0. 0. 0. 41.34791725]] |
mp-9177 | Y2Al3Si2 | 14 | 12 | 269.138972 | Full Formula (Y4 Al6 Si4)
Reduced Formula: Y2Al3Si2
abc : 10.203102 4.050484 6.636840
angles: 90.000000 101.115131 90.000000
Sites (14)
# SP a b c
--- ---- -------- --- --------
0 Y 0.880074 0.5 0.677902
1 Y 0.119926 0.5 0.322098
2 Y 0.380074 0 0.677902
3 Y 0.619926 0 0.322098
4 Al 0.194337 0.5 0.866905
5 Al 0 0 0
6 Al 0.805663 0.5 0.133095
7 Al 0.694337 0 0.866905
8 Al 0.5 0.5 0
9 Al 0.305663 0 0.133095
10 Si 0.907415 0 0.359547
11 Si 0.092585 0 0.640453
12 Si 0.407415 0.5 0.359547
13 Si 0.592585 0.5 0.640453 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Y2Al3Si2
_symmetry_space_group_name_H-M C2/m
_cell_length_a 10.2031029529
_cell_length_b 4.05048385
_cell_length_c 6.63684059531
_cell_angle_alpha 90.0
_cell_angle_beta 101.115135105
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 12
_chemical_formula_structural Y2Al3Si2
_chemical_formula_sum 'Y4 Al6 Si4'
_cell_volume 269.138972086
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Y Y1 1 0.880074 0.500000 0.677902 0 . 1
Y Y2 1 0.119926 0.500000 0.322098 0 . 1
Y Y3 1 0.380074 0.000000 0.677902 0 . 1
Y Y4 1 0.619926 0.000000 0.322098 0 . 1
Al Al5 1 0.194337 0.500000 0.866905 0 . 1
Al Al6 1 0.000000 0.000000 0.000000 0 . 1
Al Al7 1 0.805663 0.500000 0.133095 0 . 1
Al Al8 1 0.694337 0.000000 0.866905 0 . 1
Al Al9 1 0.500000 0.500000 0.000000 0 . 1
Al Al10 1 0.305663 0.000000 0.133095 0 . 1
Si Si11 1 0.907415 0.000000 0.359547 0 . 1
Si Si12 1 0.092585 0.000000 0.640453 0 . 1
Si Si13 1 0.407415 0.500000 0.359547 0 . 1
Si Si14 1 0.592585 0.500000 0.640453 0 . 1
| Y4 Al6 Si4
1.0
10.013402 0.000000 -1.958336
0.000000 4.050484 0.000000
-0.005720 0.000000 6.636838
Y Al Si
4 6 4
direct
0.880074 0.500000 0.677902 Y
0.119926 0.500000 0.322098 Y
0.380074 0.000000 0.677902 Y
0.619926 0.000000 0.322098 Y
0.194337 0.500000 0.866905 Al
0.000000 0.000000 0.000000 Al
0.805663 0.500000 0.133095 Al
0.694337 0.000000 0.866905 Al
0.500000 0.500000 0.000000 Al
0.305663 0.000000 0.133095 Al
0.907415 0.000000 0.359547 Si
0.092585 0.000000 0.640453 Si
0.407415 0.500000 0.359547 Si
0.592585 0.500000 0.640453 Si | 0.192301 | 63.469232 | 64.657523 | 65.845813 | 85.853128 | 86.071099 | 86.289069 | 0.199613 | [[ 0.00602834 -0.00168644 -0.00053089 0. 0.00027052 0. ]
[-0.00168644 0.00786251 -0.00269687 0. -0.00054518 0. ]
[-0.00053089 -0.00269687 0.00758536 0. -0.00027539 0. ]
[ 0. 0. 0. 0.01221891 0. -0.00092784]
[ 0.00027052 -0.00054518 -0.00027539 0. 0.01574043 0. ]
[ 0. 0. 0. -0.00092784 0. 0.01563176]] | [[182.4329994 49.46990721 30.32422297 0. -0.89136016
0. ]
[ 49.46990721 158.81883511 60.13528718 0. 5.70274549
0. ]
[ 30.32422297 60.13528718 155.49095553 0. 4.28213502
0. ]
[ 0. 0. 0. 82.21090187 0.
4.87971206]
[ -0.89136016 5.70274549 4.28213502 0. 63.81841134
0. ]
[ 0. 0. 0. 4.87971206 0.
64.26196326]] | [[182.43603617 49.46008444 30.31532098 0. -0.87025429
0. ]
[ 49.46008444 158.81883511 60.14510995 0. 5.69354424
0. ]
[ 30.31532098 60.14510995 155.50572273 0. 4.28424618
0. ]
[ 0. 0. 0. 82.21930044 0.
4.86423414]
[ -0.87025429 5.69354424 4.28424618 0. 63.80950935
0. ]
[ 0. 0. 0. 4.86423414 0.
64.25356469]] |
mp-921 | YRh2 | 24 | 227 | 434.889083 | Full Formula (Y8 Rh16)
Reduced Formula: YRh2
abc : 7.576341 7.576341 7.576341
angles: 90.000000 90.000000 90.000000
Sites (24)
# SP a b c
--- ---- ----- ----- -----
0 Y 0.125 0.625 0.625
1 Y 0.875 0.875 0.875
2 Y 0.125 0.125 0.125
3 Y 0.875 0.375 0.375
4 Y 0.625 0.625 0.125
5 Y 0.375 0.875 0.375
6 Y 0.625 0.125 0.625
7 Y 0.375 0.375 0.875
8 Rh 0.5 0 0
9 Rh 0.25 0.75 0
10 Rh 0.75 0 0.25
11 Rh 0 0.75 0.25
12 Rh 0.5 0.5 0.5
13 Rh 0.25 0.25 0.5
14 Rh 0.75 0.5 0.75
15 Rh 0 0.25 0.75
16 Rh 0 0 0.5
17 Rh 0.75 0.75 0.5
18 Rh 0.25 0 0.75
19 Rh 0.5 0.75 0.75
20 Rh 0 0.5 0
21 Rh 0.75 0.25 0
22 Rh 0.25 0.5 0.25
23 Rh 0.5 0.25 0.25 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_YRh2
_symmetry_space_group_name_H-M Fd-3m
_cell_length_a 7.5763408
_cell_length_b 7.5763408
_cell_length_c 7.5763408
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 227
_chemical_formula_structural YRh2
_chemical_formula_sum 'Y8 Rh16'
_cell_volume 434.889083057
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Y Y1 1 0.125000 0.625000 0.625000 0 . 1
Y Y2 1 0.875000 0.875000 0.875000 0 . 1
Y Y3 1 0.125000 0.125000 0.125000 0 . 1
Y Y4 1 0.875000 0.375000 0.375000 0 . 1
Y Y5 1 0.625000 0.625000 0.125000 0 . 1
Y Y6 1 0.375000 0.875000 0.375000 0 . 1
Y Y7 1 0.625000 0.125000 0.625000 0 . 1
Y Y8 1 0.375000 0.375000 0.875000 0 . 1
Rh Rh9 1 0.500000 0.000000 0.000000 0 . 1
Rh Rh10 1 0.250000 0.750000 0.000000 0 . 1
Rh Rh11 1 0.750000 0.000000 0.250000 0 . 1
Rh Rh12 1 0.000000 0.750000 0.250000 0 . 1
Rh Rh13 1 0.500000 0.500000 0.500000 0 . 1
Rh Rh14 1 0.250000 0.250000 0.500000 0 . 1
Rh Rh15 1 0.750000 0.500000 0.750000 0 . 1
Rh Rh16 1 0.000000 0.250000 0.750000 0 . 1
Rh Rh17 1 0.000000 0.000000 0.500000 0 . 1
Rh Rh18 1 0.750000 0.750000 0.500000 0 . 1
Rh Rh19 1 0.250000 0.000000 0.750000 0 . 1
Rh Rh20 1 0.500000 0.750000 0.750000 0 . 1
Rh Rh21 1 0.000000 0.500000 0.000000 0 . 1
Rh Rh22 1 0.750000 0.250000 0.000000 0 . 1
Rh Rh23 1 0.250000 0.500000 0.250000 0 . 1
Rh Rh24 1 0.500000 0.250000 0.250000 0 . 1
| Y8 Rh16
1.0
7.576341 0.000000 0.000000
0.000000 7.576341 0.000000
0.000000 0.000000 7.576341
Y Rh
8 16
direct
0.125000 0.625000 0.625000 Y
0.875000 0.875000 0.875000 Y
0.125000 0.125000 0.125000 Y
0.875000 0.375000 0.375000 Y
0.625000 0.625000 0.125000 Y
0.375000 0.875000 0.375000 Y
0.625000 0.125000 0.625000 Y
0.375000 0.375000 0.875000 Y
0.500000 0.000000 0.000000 Rh
0.250000 0.750000 0.000000 Rh
0.750000 0.000000 0.250000 Rh
0.000000 0.750000 0.250000 Rh
0.500000 0.500000 0.500000 Rh
0.250000 0.250000 0.500000 Rh
0.750000 0.500000 0.750000 Rh
0.000000 0.250000 0.750000 Rh
0.000000 0.000000 0.500000 Rh
0.750000 0.750000 0.500000 Rh
0.250000 0.000000 0.750000 Rh
0.500000 0.750000 0.750000 Rh
0.000000 0.500000 0.000000 Rh
0.750000 0.250000 0.000000 Rh
0.250000 0.500000 0.250000 Rh
0.500000 0.250000 0.250000 Rh | 0.325031 | 60.093224 | 62.046436 | 63.999649 | 152.480661 | 152.480682 | 152.480703 | 0.320844 | [[ 8.04058097e-03 -2.92747320e-03 -2.92738140e-03 -6.31490188e-07
-1.25953512e-06 -1.24780500e-06]
[-2.92747320e-03 8.04086132e-03 -2.92727016e-03 -1.26380575e-06
-6.37650156e-07 -9.36913115e-07]
[-2.92738140e-03 -2.92727016e-03 8.04101595e-03 -9.26211344e-07
-8.77364807e-07 -6.27909522e-07]
[-6.31490188e-07 -1.26380575e-06 -9.26211344e-07 1.31102512e-02
1.17584969e-09 1.20171041e-09]
[-1.25953512e-06 -6.37650156e-07 -8.77364807e-07 1.17584969e-09
1.31104147e-02 1.20076258e-09]
[-1.24780500e-06 -9.36913115e-07 -6.27909522e-07 1.20171041e-09
1.20076258e-09 1.31106130e-02]] | [[2.13272134e+02 1.22093899e+02 1.22090392e+02 3.06678833e-02
3.45980417e-02 3.48706083e-02]
[1.22093899e+02 2.13261084e+02 1.22085107e+02 3.50640283e-02
3.02721633e-02 3.27074567e-02]
[1.22090392e+02 1.22085107e+02 2.13254310e+02 3.27155617e-02
3.19384617e-02 3.05578750e-02]
[3.06678833e-02 3.50640283e-02 3.27155617e-02 7.62761961e+01
0.00000000e+00 0.00000000e+00]
[3.45980417e-02 3.02721633e-02 3.19384617e-02 0.00000000e+00
7.62752451e+01 0.00000000e+00]
[3.48706083e-02 3.27074567e-02 3.05578750e-02 0.00000000e+00
0.00000000e+00 7.62740912e+01]] | [[2.13272134e+02 1.22093899e+02 1.22090392e+02 3.06678833e-02
3.45980417e-02 3.48706083e-02]
[1.22093899e+02 2.13261084e+02 1.22085107e+02 3.50640283e-02
3.02721633e-02 3.27074567e-02]
[1.22090392e+02 1.22085107e+02 2.13254310e+02 3.27155617e-02
3.19384617e-02 3.05578750e-02]
[3.06678833e-02 3.50640283e-02 3.27155617e-02 7.62761961e+01
0.00000000e+00 0.00000000e+00]
[3.45980417e-02 3.02721633e-02 3.19384617e-02 0.00000000e+00
7.62752451e+01 0.00000000e+00]
[3.48706083e-02 3.27074567e-02 3.05578750e-02 0.00000000e+00
0.00000000e+00 7.62740912e+01]] |
mp-922 | CoPt3 | 4 | 221 | 58.881514 | Full Formula (Co1 Pt3)
Reduced Formula: CoPt3
abc : 3.890389 3.890389 3.890389
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Co 0 0 0
1 Pt 0 0.5 0.5
2 Pt 0.5 0.5 0
3 Pt 0.5 0 0.5 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_CoPt3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.89038866
_cell_length_b 3.89038866
_cell_length_c 3.89038866
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 221
_chemical_formula_structural CoPt3
_chemical_formula_sum 'Co1 Pt3'
_cell_volume 58.8815144888
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Co Co1 1 0.000000 0.000000 0.000000 0 . 1
Pt Pt2 1 0.000000 0.500000 0.500000 0 . 1
Pt Pt3 1 0.500000 0.500000 0.000000 0 . 1
Pt Pt4 1 0.500000 0.000000 0.500000 0 . 1
| Co1 Pt3
1.0
3.890389 0.000000 0.000000
0.000000 3.890389 0.000000
0.000000 0.000000 3.890389
Co Pt
1 3
direct
0.000000 0.000000 0.000000 Co
0.000000 0.500000 0.500000 Pt
0.500000 0.500000 0.000000 Pt
0.500000 0.000000 0.500000 Pt | 0.34915 | 88.306001 | 91.388594 | 94.471187 | 220.621711 | 220.629335 | 220.63696 | 0.318018 | [[ 5.49460620e-03 -2.01173080e-03 -2.01157780e-03 0.00000000e+00
-5.94179250e-07 7.50554714e-07]
[-2.01173080e-03 5.53628363e-03 -1.99411731e-03 0.00000000e+00
-5.84285308e-07 7.94885620e-07]
[-2.01157780e-03 -1.99411731e-03 5.53660746e-03 0.00000000e+00
-5.80947750e-07 7.58057434e-07]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 8.83602405e-03
0.00000000e+00 0.00000000e+00]
[-5.94179250e-07 -5.84285308e-07 -5.80947750e-07 0.00000000e+00
8.83602473e-03 -8.94157909e-10]
[ 7.50554714e-07 7.94885620e-07 7.58057434e-07 0.00000000e+00
-8.94157909e-10 8.83601377e-03]] | [[ 3.11545185e+02 1.76930518e+02 1.76916579e+02 0.00000000e+00
4.42813183e-02 -5.75580950e-02]
[ 1.76930518e+02 3.08033399e+02 1.75227214e+02 0.00000000e+00
4.37872967e-02 -5.77726133e-02]
[ 1.76916579e+02 1.75227214e+02 3.08005428e+02 0.00000000e+00
4.37343567e-02 -5.72154983e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.13173074e+02
0.00000000e+00 0.00000000e+00]
[ 4.42813183e-02 4.37872967e-02 4.37343567e-02 0.00000000e+00
1.13173074e+02 0.00000000e+00]
[-5.75580950e-02 -5.77726133e-02 -5.72154983e-02 0.00000000e+00
0.00000000e+00 1.13173220e+02]] | [[ 3.11545185e+02 1.76930518e+02 1.76916579e+02 0.00000000e+00
4.42813183e-02 -5.75580950e-02]
[ 1.76930518e+02 3.08033399e+02 1.75227214e+02 0.00000000e+00
4.37872967e-02 -5.77726133e-02]
[ 1.76916579e+02 1.75227214e+02 3.08005428e+02 0.00000000e+00
4.37343567e-02 -5.72154983e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.13173074e+02
0.00000000e+00 0.00000000e+00]
[ 4.42813183e-02 4.37872967e-02 4.37343567e-02 0.00000000e+00
1.13173074e+02 0.00000000e+00]
[-5.75580950e-02 -5.77726133e-02 -5.72154983e-02 0.00000000e+00
0.00000000e+00 1.13173220e+02]] |
mp-9225 | ScSiPt | 12 | 62 | 201.787587 | Full Formula (Sc4 Si4 Pt4)
Reduced Formula: ScSiPt
abc : 4.161219 6.613414 7.332434
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- -------- --------
0 Sc 0.75 0.501054 0.200505
1 Sc 0.25 0.998946 0.700505
2 Sc 0.75 0.001053 0.299495
3 Sc 0.25 0.498947 0.799495
4 Si 0.25 0.80625 0.093338
5 Si 0.25 0.30625 0.406662
6 Si 0.75 0.19375 0.906662
7 Si 0.75 0.69375 0.593338
8 Pt 0.25 0.698972 0.416379
9 Pt 0.25 0.198972 0.083621
10 Pt 0.75 0.801028 0.916379
11 Pt 0.75 0.301028 0.583621 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_ScSiPt
_symmetry_space_group_name_H-M Pmnb
_cell_length_a 4.16121888
_cell_length_b 6.6134141
_cell_length_c 7.33243413
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 62
_chemical_formula_structural ScSiPt
_chemical_formula_sum 'Sc4 Si4 Pt4'
_cell_volume 201.787587218
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Sc Sc1 1 0.750000 0.501054 0.200505 0 . 1
Sc Sc2 1 0.250000 0.998946 0.700505 0 . 1
Sc Sc3 1 0.750000 0.001053 0.299495 0 . 1
Sc Sc4 1 0.250000 0.498947 0.799495 0 . 1
Si Si5 1 0.250000 0.806250 0.093338 0 . 1
Si Si6 1 0.250000 0.306250 0.406662 0 . 1
Si Si7 1 0.750000 0.193750 0.906662 0 . 1
Si Si8 1 0.750000 0.693750 0.593338 0 . 1
Pt Pt9 1 0.250000 0.698972 0.416379 0 . 1
Pt Pt10 1 0.250000 0.198972 0.083621 0 . 1
Pt Pt11 1 0.750000 0.801028 0.916379 0 . 1
Pt Pt12 1 0.750000 0.301028 0.583621 0 . 1
| Sc4 Si4 Pt4
1.0
4.161219 0.000000 0.000000
0.000000 6.613414 0.000000
0.000000 0.000000 7.332434
Sc Si Pt
4 4 4
direct
0.750000 0.501054 0.200505 Sc
0.250000 0.998946 0.700505 Sc
0.750000 0.001053 0.299495 Sc
0.250000 0.498947 0.799495 Sc
0.250000 0.806250 0.093338 Si
0.250000 0.306250 0.406662 Si
0.750000 0.193750 0.906662 Si
0.750000 0.693750 0.593338 Si
0.250000 0.698972 0.416379 Pt
0.250000 0.198972 0.083621 Pt
0.750000 0.801028 0.916379 Pt
0.750000 0.301028 0.583621 Pt | 0.543332 | 56.931522 | 59.783452 | 62.635382 | 145.985713 | 149.079984 | 152.174254 | 0.323134 | [[ 0.00585844 -0.00142308 -0.00105658 0. 0. 0. ]
[-0.00142308 0.00689083 -0.00390639 0. 0. 0. ]
[-0.00105658 -0.00390639 0.00687282 0. 0. 0. ]
[ 0. 0. 0. 0.0118624 0. 0. ]
[ 0. 0. 0. 0. 0.02563983 0. ]
[ 0. 0. 0. 0. 0. 0.01564507]] | [[207.502656 89.90610718 83.00106504 0. 0.
0. ]
[ 89.90610718 253.0635996 157.65836267 0. 0.
0. ]
[ 83.00106504 157.65836267 247.87095982 0. 0.
0. ]
[ 0. 0. 0. 84.29995983 0.
0. ]
[ 0. 0. 0. 0. 39.00182195
0. ]
[ 0. 0. 0. 0. 0.
63.91790302]] | [[247.87095982 83.00106504 157.65836267 0. 0.
0. ]
[ 83.00106504 207.502656 89.90610718 0. 0.
0. ]
[157.65836267 89.90610718 253.0635996 0. 0.
0. ]
[ 0. 0. 0. 63.91790302 0.
0. ]
[ 0. 0. 0. 0. 84.29995983
0. ]
[ 0. 0. 0. 0. 0.
39.00182195]] |
mp-936 | Hg4Pt | 10 | 229 | 261.144049 | Full Formula (Hg8 Pt2)
Reduced Formula: Hg4Pt
abc : 6.391852 6.391852 6.391852
angles: 90.000000 90.000000 90.000000
Sites (10)
# SP a b c
--- ---- ---- ---- ----
0 Hg 0.75 0.75 0.25
1 Hg 0.75 0.75 0.75
2 Hg 0.75 0.25 0.25
3 Hg 0.25 0.75 0.25
4 Hg 0.25 0.25 0.75
5 Hg 0.25 0.25 0.25
6 Hg 0.25 0.75 0.75
7 Hg 0.75 0.25 0.75
8 Pt 0 0 0
9 Pt 0.5 0.5 0.5 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Hg4Pt
_symmetry_space_group_name_H-M Im-3m
_cell_length_a 6.39185201
_cell_length_b 6.39185201
_cell_length_c 6.39185201
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 229
_chemical_formula_structural Hg4Pt
_chemical_formula_sum 'Hg8 Pt2'
_cell_volume 261.144049131
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Hg Hg1 1 0.750000 0.750000 0.250000 0 . 1
Hg Hg2 1 0.750000 0.750000 0.750000 0 . 1
Hg Hg3 1 0.750000 0.250000 0.250000 0 . 1
Hg Hg4 1 0.250000 0.750000 0.250000 0 . 1
Hg Hg5 1 0.250000 0.250000 0.750000 0 . 1
Hg Hg6 1 0.250000 0.250000 0.250000 0 . 1
Hg Hg7 1 0.250000 0.750000 0.750000 0 . 1
Hg Hg8 1 0.750000 0.250000 0.750000 0 . 1
Pt Pt9 1 0.000000 0.000000 0.000000 0 . 1
Pt Pt10 1 0.500000 0.500000 0.500000 0 . 1
| Hg8 Pt2
1.0
6.391852 0.000000 0.000000
0.000000 6.391852 0.000000
0.000000 0.000000 6.391852
Hg Pt
8 2
direct
0.750000 0.750000 0.250000 Hg
0.750000 0.750000 0.750000 Hg
0.750000 0.250000 0.250000 Hg
0.250000 0.750000 0.250000 Hg
0.250000 0.250000 0.750000 Hg
0.250000 0.250000 0.250000 Hg
0.250000 0.750000 0.750000 Hg
0.750000 0.250000 0.750000 Hg
0.000000 0.000000 0.000000 Pt
0.500000 0.500000 0.500000 Pt | 1.368011 | 24.46294 | 27.809496 | 31.156052 | 59.048008 | 59.048008 | 59.048008 | 0.29647 | [[ 0.02400893 -0.0091821 -0.00918178 0. 0. 0. ]
[-0.0091821 0.02400945 -0.00918205 0. 0. 0. ]
[-0.00918178 -0.00918205 0.02400885 0. 0. 0. ]
[ 0. 0. 0. 0.02387557 0. 0. ]
[ 0. 0. 0. 0. 0.02387551 0. ]
[ 0. 0. 0. 0. 0. 0.02387552]] | [[79.13409345 49.00509532 49.00523276 0. 0. 0. ]
[49.00509532 79.13286112 49.00509534 0. 0. 0. ]
[49.00523276 49.00509534 79.13426821 0. 0. 0. ]
[ 0. 0. 0. 41.88382517 0. 0. ]
[ 0. 0. 0. 0. 41.88392656 0. ]
[ 0. 0. 0. 0. 0. 41.88390786]] | [[79.13409345 49.00509532 49.00523276 0. 0. 0. ]
[49.00509532 79.13286112 49.00509534 0. 0. 0. ]
[49.00523276 49.00509534 79.13426821 0. 0. 0. ]
[ 0. 0. 0. 41.88382517 0. 0. ]
[ 0. 0. 0. 0. 41.88392656 0. ]
[ 0. 0. 0. 0. 0. 41.88390786]] |
mp-938 | GeTe | 2 | 160 | 56.231272 | Full Formula (Ge1 Te1)
Reduced Formula: GeTe
abc : 4.375422 4.375422 4.375422
angles: 57.795015 57.795023 57.795015
Sites (2)
# SP a b c
--- ---- -------- -------- --------
0 Ge 0.995111 0.995111 0.995111
1 Te 0.525889 0.525889 0.525889 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_GeTe
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.37542184137
_cell_length_b 4.37542177654
_cell_length_c 4.37542184137
_cell_angle_alpha 57.795016156
_cell_angle_beta 57.7950186974
_cell_angle_gamma 57.795016156
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 160
_chemical_formula_structural GeTe
_chemical_formula_sum 'Ge1 Te1'
_cell_volume 56.2312715871
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ge Ge1 1 0.995111 0.995111 0.995111 0 . 1
Te Te2 1 0.525889 0.525889 0.525889 0 . 1
| Ge1 Te1
1.0
2.114398 -1.220748 3.630897
0.000000 2.441496 3.630897
-2.114398 -1.220748 3.630897
Ge Te
1 1
direct
0.995111 0.995111 0.995111 Ge
0.525889 0.525889 0.525889 Te | 2.495861 | 19.802486 | 24.28103 | 28.759573 | 26.471738 | 29.572297 | 32.672856 | 0.17768 | [[ 0.01861554 -0.00322962 -0.00430011 0.00367351 0.00157612 0.01507338]
[-0.00322962 0.01111947 -0.00017253 -0.00073914 -0.00287844 -0.0056007 ]
[-0.00430011 -0.00017253 0.02344563 0.00810632 0.01611875 -0.00332759]
[ 0.00367351 -0.00073914 0.00810632 0.06959987 -0.00408253 0.00182616]
[ 0.00157612 -0.00287844 0.01611875 -0.00408253 0.05324736 0.01083125]
[ 0.01507338 -0.0056007 -0.00332759 0.00182616 0.01083125 0.04846913]] | [[ 77.29820949 11.14892169 14.61692763 -5.24232872 -2.22990467
-21.05129815]
[ 11.14892169 97.63878751 1.65234665 0.24124217 2.99149711
7.25099747]
[ 14.61692763 1.65234665 64.28231105 -9.64629535 -21.61026248
5.25107155]
[ -5.24232872 0.24124217 -9.64629535 16.04686366 4.44087991
-0.60105384]
[ -2.22990467 2.99149711 -21.61026248 4.44087991 27.2535127
-6.70205575]
[-21.05129815 7.25099747 5.25107155 -0.60105384 -6.70205575
29.89711961]] | [[ 85.7974 14.5103 15.1681 17.7062 0. 0. ]
[ 14.5103 86.5569 15.1864 -15.9805 0. 0. ]
[ 15.1681 15.1864 31.9718 1.2943 0. 0. ]
[ 17.7062 -15.9805 1.2943 27.5588 0. 0. ]
[ 0. 0. 0. 0. 27.5435 16.9262]
[ 0. 0. 0. 0. 16.9262 35.5418]] |
mp-94 | Cd | 2 | 194 | 45.915955 | Full Formula (Cd2)
Reduced Formula: Cd
abc : 3.040263 3.040263 5.736020
angles: 90.000000 90.000000 120.000008
Sites (2)
# SP a b c
--- ---- -------- -------- ----
0 Cd 0.333333 0.666667 0.25
1 Cd 0.666667 0.333333 0.75 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Cd
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 3.04026323
_cell_length_b 3.04026319667
_cell_length_c 5.73601958
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000000471
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Cd
_chemical_formula_sum Cd2
_cell_volume 45.9159552617
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Cd Cd1 1 0.333333 0.666667 0.250000 0 . 1
Cd Cd2 1 0.666667 0.333333 0.750000 0 . 1
| Cd2
1.0
3.040263 0.000000 0.000000
-1.520132 2.632945 0.000000
0.000000 0.000000 5.736020
Cd
2
direct
0.333333 0.666667 0.250000 Cd
0.666667 0.333333 0.750000 Cd | 1.023752 | 15.026008 | 16.304724 | 17.583441 | 38.577829 | 41.909983 | 45.242137 | 0.327809 | [[ 1.43944278e-02 -3.18663376e-03 -7.42131009e-03 0.00000000e+00
0.00000000e+00 1.06210022e-05]
[-3.18663376e-03 1.43063000e-02 -7.07921368e-03 0.00000000e+00
0.00000000e+00 4.53723410e-05]
[-7.42131009e-03 -7.07921368e-03 3.25952121e-02 0.00000000e+00
0.00000000e+00 -8.94659780e-05]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 8.89742890e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
8.90585551e-02 0.00000000e+00]
[ 1.06210022e-05 4.53723410e-05 -8.94659780e-05 0.00000000e+00
0.00000000e+00 4.94127471e-02]] | [[ 9.17303830e+01 3.44717217e+01 2.83720289e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 3.44717217e+01 9.12702668e+01 2.76710388e+01 0.00000000e+00
0.00000000e+00 -4.11159767e-02]
[ 2.83720289e+01 2.76710388e+01 4.31490057e+01 0.00000000e+00
0.00000000e+00 4.66181083e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.12392019e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.12285675e+01 0.00000000e+00]
[ 0.00000000e+00 -4.11159767e-02 4.66181083e-02 0.00000000e+00
0.00000000e+00 2.02378150e+01]] | [[ 9.17303830e+01 3.44717217e+01 2.83720289e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 3.44717217e+01 9.12702668e+01 2.76710388e+01 0.00000000e+00
0.00000000e+00 -4.11159767e-02]
[ 2.83720289e+01 2.76710388e+01 4.31490057e+01 0.00000000e+00
0.00000000e+00 4.66181083e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.12392019e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.12285675e+01 0.00000000e+00]
[ 0.00000000e+00 -4.11159767e-02 4.66181083e-02 0.00000000e+00
0.00000000e+00 2.02378150e+01]] |
mp-9459 | Y4C5 | 18 | 55 | 291.736475 | Full Formula (Y8 C10)
Reduced Formula: Y4C5
abc : 3.681586 6.608339 11.991223
angles: 90.000000 90.000000 90.000000
Sites (18)
# SP a b c
--- ---- --- -------- --------
0 Y 0 0.256249 0.542802
1 Y 0 0.743751 0.457198
2 Y 0 0.756249 0.957198
3 Y 0 0.243751 0.042802
4 Y 0.5 0.106856 0.804266
5 Y 0.5 0.893144 0.195734
6 Y 0.5 0.606856 0.695734
7 Y 0.5 0.393144 0.304266
8 C 0.5 0.5 0.5
9 C 0.5 0 0
10 C 0 0.360809 0.735999
11 C 0 0.639191 0.264001
12 C 0 0.860809 0.764001
13 C 0 0.139191 0.235999
14 C 0 0.401923 0.844679
15 C 0 0.598077 0.155321
16 C 0 0.098077 0.344679
17 C 0 0.901923 0.655321 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Y4C5
_symmetry_space_group_name_H-M Pmcb
_cell_length_a 3.68158585
_cell_length_b 6.60833901
_cell_length_c 11.99122315
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 55
_chemical_formula_structural Y4C5
_chemical_formula_sum 'Y8 C10'
_cell_volume 291.736475242
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Y Y1 1 0.000000 0.256249 0.542802 0 . 1
Y Y2 1 0.000000 0.743751 0.457198 0 . 1
Y Y3 1 0.000000 0.756249 0.957198 0 . 1
Y Y4 1 0.000000 0.243751 0.042802 0 . 1
Y Y5 1 0.500000 0.106856 0.804266 0 . 1
Y Y6 1 0.500000 0.893144 0.195734 0 . 1
Y Y7 1 0.500000 0.606856 0.695734 0 . 1
Y Y8 1 0.500000 0.393144 0.304266 0 . 1
C C9 1 0.500000 0.500000 0.500000 0 . 1
C C10 1 0.500000 0.000000 0.000000 0 . 1
C C11 1 0.000000 0.360809 0.735999 0 . 1
C C12 1 0.000000 0.639191 0.264001 0 . 1
C C13 1 0.000000 0.860809 0.764001 0 . 1
C C14 1 0.000000 0.139191 0.235999 0 . 1
C C15 1 0.000000 0.401923 0.844679 0 . 1
C C16 1 0.000000 0.598077 0.155321 0 . 1
C C17 1 0.000000 0.098077 0.344679 0 . 1
C C18 1 0.000000 0.901923 0.655321 0 . 1
| Y8 C10
1.0
3.681586 0.000000 0.000000
0.000000 6.608339 0.000000
0.000000 0.000000 11.991223
Y C
8 10
direct
0.000000 0.256249 0.542802 Y
0.000000 0.743751 0.457198 Y
0.000000 0.756249 0.957198 Y
0.000000 0.243751 0.042802 Y
0.500000 0.106856 0.804266 Y
0.500000 0.893144 0.195734 Y
0.500000 0.606856 0.695734 Y
0.500000 0.393144 0.304266 Y
0.500000 0.500000 0.500000 C
0.500000 0.000000 0.000000 C
0.000000 0.360809 0.735999 C
0.000000 0.639191 0.264001 C
0.000000 0.860809 0.764001 C
0.000000 0.139191 0.235999 C
0.000000 0.401923 0.844679 C
0.000000 0.598077 0.155321 C
0.000000 0.098077 0.344679 C
0.000000 0.901923 0.655321 C | 0.760154 | 48.120031 | 51.701248 | 55.282465 | 100.015486 | 100.812006 | 101.608525 | 0.281012 | [[ 6.79572229e-03 -1.21842144e-03 -2.01533991e-03 0.00000000e+00
0.00000000e+00 -1.27618543e-06]
[-1.21842144e-03 4.34040763e-03 -5.29936280e-04 0.00000000e+00
0.00000000e+00 4.54618148e-06]
[-2.01533991e-03 -5.29936280e-04 6.38971697e-03 0.00000000e+00
0.00000000e+00 -5.55059964e-07]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.82933154e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.38705675e-02 0.00000000e+00]
[-1.27618543e-06 4.54618148e-06 -5.55059964e-07 0.00000000e+00
0.00000000e+00 3.33568904e-02]] | [[ 1.75031861e+02 5.64460602e+01 5.98870829e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 5.64460602e+01 2.50953252e+02 3.86162978e+01 0.00000000e+00
0.00000000e+00 -3.14000800e-02]
[ 5.98870829e+01 3.86162978e+01 1.78592731e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 5.46647767e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
4.18925943e+01 0.00000000e+00]
[ 0.00000000e+00 -3.14000800e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 2.99788179e+01]] | [[ 1.78592731e+02 5.98870829e+01 3.86162978e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 5.98870829e+01 1.75031861e+02 5.64460602e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 3.86162978e+01 5.64460602e+01 2.50953252e+02 -3.14000800e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 -3.14000800e-02 2.99788179e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
5.46647767e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 4.18925943e+01]] |
mp-949 | CoPt | 2 | 123 | 27.144813 | Full Formula (Co1 Pt1)
Reduced Formula: CoPt
abc : 2.700284 2.700284 3.722785
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Co 0 0 0
1 Pt 0.5 0.5 0.5 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_CoPt
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 2.70028399
_cell_length_b 2.70028399
_cell_length_c 3.72278507
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 123
_chemical_formula_structural CoPt
_chemical_formula_sum 'Co1 Pt1'
_cell_volume 27.1448125227
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Co Co1 1 0.000000 0.000000 0.000000 0 . 1
Pt Pt2 1 0.500000 0.500000 0.500000 0 . 1
| Co1 Pt1
1.0
2.700284 0.000000 0.000000
0.000000 2.700284 0.000000
0.000000 0.000000 3.722785
Co Pt
1 1
direct
0.000000 0.000000 0.000000 Co
0.500000 0.500000 0.500000 Pt | 0.55057 | 102.397891 | 107.999066 | 113.600241 | 215.515574 | 215.90012 | 216.284667 | 0.285631 | [[ 0.00308138 -0.00010185 -0.00156525 0. 0. 0. ]
[-0.00010185 0.00308138 -0.00156525 0. 0. 0. ]
[-0.00156525 -0.00156525 0.00494198 0. 0. 0. ]
[ 0. 0. 0. 0.00759391 0. 0. ]
[ 0. 0. 0. 0. 0.00759391 0. ]
[ 0. 0. 0. 0. 0. 0.01452518]] | [[408.5798424 94.43371281 159.31691605 0. 0.
0. ]
[ 94.43371281 408.57963251 159.31699897 0. 0.
0. ]
[159.31691605 159.31699897 303.26726772 0. 0.
0. ]
[ 0. 0. 0. 131.68444373 0.
0. ]
[ 0. 0. 0. 0. 131.6844266
0. ]
[ 0. 0. 0. 0. 0.
68.84596195]] | [[408.5798424 94.43371281 159.31691605 0. 0.
0. ]
[ 94.43371281 408.57963251 159.31699897 0. 0.
0. ]
[159.31691605 159.31699897 303.26726772 0. 0.
0. ]
[ 0. 0. 0. 131.68444373 0.
0. ]
[ 0. 0. 0. 0. 131.6844266
0. ]
[ 0. 0. 0. 0. 0.
68.84596195]] |
mp-95 | Sr | 2 | 229 | 107.690974 | Full Formula (Sr2)
Reduced Formula: Sr
abc : 4.757657 4.757657 4.757657
angles: 90.000000 90.000000 90.000000
Sites (2)
# SP a b c
--- ---- --- --- ---
0 Sr 0 0 0
1 Sr 0.5 0.5 0.5 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Sr
_symmetry_space_group_name_H-M Im-3m
_cell_length_a 4.75765671
_cell_length_b 4.75765671
_cell_length_c 4.75765671
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 229
_chemical_formula_structural Sr
_chemical_formula_sum Sr2
_cell_volume 107.690974416
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Sr Sr1 1 0.000000 0.000000 0.000000 0 . 1
Sr Sr2 1 0.500000 0.500000 0.500000 0 . 1
| Sr2
1.0
4.757657 0.000000 0.000000
0.000000 4.757657 0.000000
0.000000 0.000000 4.757657
Sr
2
direct
0.000000 0.000000 0.000000 Sr
0.500000 0.500000 0.500000 Sr | 8.702322 | 3.332561 | 6.232662 | 9.132764 | 11.543947 | 11.543947 | 11.543947 | 0.27122 | [[ 0.22443876 -0.09778704 -0.09778041 0. 0. 0. ]
[-0.09778704 0.22443734 -0.09777823 0. 0. 0. ]
[-0.09778041 -0.09777823 0.22444073 0. 0. 0. ]
[ 0. 0. 0. 0.07048819 0. 0. ]
[ 0. 0. 0. 0. 0.07048807 0. ]
[ 0. 0. 0. 0. 0. 0.07048812]] | [[13.61317394 10.50973548 10.50934463 0. 0. 0. ]
[10.50973548 13.61313819 10.50929894 0. 0. 0. ]
[10.50934463 10.50929894 13.61245172 0. 0. 0. ]
[ 0. 0. 0. 14.18677338 0. 0. ]
[ 0. 0. 0. 0. 14.18679802 0. ]
[ 0. 0. 0. 0. 0. 14.18678778]] | [[13.61317394 10.50973548 10.50934463 0. 0. 0. ]
[10.50973548 13.61313819 10.50929894 0. 0. 0. ]
[10.50934463 10.50929894 13.61245172 0. 0. 0. ]
[ 0. 0. 0. 14.18677338 0. 0. ]
[ 0. 0. 0. 0. 14.18679802 0. ]
[ 0. 0. 0. 0. 0. 14.18678778]] |
mp-952 | MoPt2 | 6 | 71 | 92.913793 | Full Formula (Mo2 Pt4)
Reduced Formula: MoPt2
abc : 2.789271 3.975721 8.378640
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- --- --------
0 Mo 0 0 0
1 Mo 0.5 0.5 0.5
2 Pt 0.5 0.5 0.163232
3 Pt 0.5 0.5 0.836768
4 Pt 0 0 0.663232
5 Pt 0 0 0.336768 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_MoPt2
_symmetry_space_group_name_H-M Immm
_cell_length_a 2.78927129
_cell_length_b 3.97572097
_cell_length_c 8.37864008
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 71
_chemical_formula_structural MoPt2
_chemical_formula_sum 'Mo2 Pt4'
_cell_volume 92.9137926773
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Mo Mo1 1 0.000000 0.000000 0.000000 0 . 1
Mo Mo2 1 0.500000 0.500000 0.500000 0 . 1
Pt Pt3 1 0.500000 0.500000 0.163232 0 . 1
Pt Pt4 1 0.500000 0.500000 0.836768 0 . 1
Pt Pt5 1 0.000000 0.000000 0.663232 0 . 1
Pt Pt6 1 0.000000 0.000000 0.336768 0 . 1
| Mo2 Pt4
1.0
2.789271 0.000000 0.000000
0.000000 3.975721 0.000000
0.000000 0.000000 8.378640
Mo Pt
2 4
direct
0.000000 0.000000 0.000000 Mo
0.500000 0.500000 0.500000 Mo
0.500000 0.500000 0.163232 Pt
0.500000 0.500000 0.836768 Pt
0.000000 0.000000 0.663232 Pt
0.000000 0.000000 0.336768 Pt | 0.451757 | 130.840338 | 136.734375 | 142.628412 | 271.357641 | 271.531562 | 271.705483 | 0.284405 | [[ 0.00374667 -0.00120363 -0.00143953 0. 0. 0. ]
[-0.00120363 0.00259781 -0.00012293 0. 0. 0. ]
[-0.00143953 -0.00012293 0.00287287 0. 0. 0. ]
[ 0. 0. 0. 0.01067063 0. 0. ]
[ 0. 0. 0. 0. 0.00592509 0. ]
[ 0. 0. 0. 0. 0. 0.00564087]] | [[415.30045066 202.67655037 216.7701942 0. 0.
0. ]
[202.67655037 484.631297 122.2941632 0. 0.
0. ]
[216.7701942 122.2941632 461.9357858 0. 0.
0. ]
[ 0. 0. 0. 93.71518547 0.
0. ]
[ 0. 0. 0. 0. 168.77386492
0. ]
[ 0. 0. 0. 0. 0.
177.27746822]] | [[461.9357858 216.7701942 122.2941632 0. 0.
0. ]
[216.7701942 415.30045066 202.67655037 0. 0.
0. ]
[122.2941632 202.67655037 484.631297 0. 0.
0. ]
[ 0. 0. 0. 177.27746822 0.
0. ]
[ 0. 0. 0. 0. 93.71518547
0. ]
[ 0. 0. 0. 0. 0.
168.77386492]] |
mp-953 | NbZn3 | 4 | 221 | 61.532207 | Full Formula (Nb1 Zn3)
Reduced Formula: NbZn3
abc : 3.947912 3.947912 3.947912
angles: 90.000000 90.000000 90.000000
Sites (4)
# SP a b c
--- ---- --- --- ---
0 Nb 0 0 0
1 Zn 0.5 0 0.5
2 Zn 0 0.5 0.5
3 Zn 0.5 0.5 0 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_NbZn3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.94791231
_cell_length_b 3.94791231
_cell_length_c 3.94791231
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 221
_chemical_formula_structural NbZn3
_chemical_formula_sum 'Nb1 Zn3'
_cell_volume 61.5322070889
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Nb Nb1 1 0.000000 0.000000 0.000000 0 . 1
Zn Zn2 1 0.500000 0.000000 0.500000 0 . 1
Zn Zn3 1 0.000000 0.500000 0.500000 0 . 1
Zn Zn4 1 0.500000 0.500000 0.000000 0 . 1
| Nb1 Zn3
1.0
3.947912 0.000000 0.000000
0.000000 3.947912 0.000000
0.000000 0.000000 3.947912
Nb Zn
1 3
direct
0.000000 0.000000 0.000000 Nb
0.500000 0.000000 0.500000 Zn
0.000000 0.500000 0.500000 Zn
0.500000 0.500000 0.000000 Zn | 0.394923 | 68.770622 | 71.486529 | 74.202436 | 118.984497 | 118.984497 | 118.984497 | 0.24972 | [[ 0.00747813 -0.00233829 -0.00233839 0. 0. 0. ]
[-0.00233829 0.00747826 -0.00233832 0. 0. 0. ]
[-0.00233839 -0.00233832 0.00747807 0. 0. 0. ]
[ 0. 0. 0. 0.01114649 0. 0. ]
[ 0. 0. 0. 0. 0.01114651 0. ]
[ 0. 0. 0. 0. 0. 0.0111465 ]] | [[186.89833287 85.0264984 85.03002208 0. 0.
0. ]
[ 85.0264984 186.89347129 85.02757863 0. 0.
0. ]
[ 85.03002208 85.02757863 186.90047137 0. 0.
0. ]
[ 0. 0. 0. 89.7143357 0.
0. ]
[ 0. 0. 0. 0. 89.71415656
0. ]
[ 0. 0. 0. 0. 0.
89.71429399]] | [[186.89833287 85.0264984 85.03002208 0. 0.
0. ]
[ 85.0264984 186.89347129 85.02757863 0. 0.
0. ]
[ 85.03002208 85.02757863 186.90047137 0. 0.
0. ]
[ 0. 0. 0. 89.7143357 0.
0. ]
[ 0. 0. 0. 0. 89.71415656
0. ]
[ 0. 0. 0. 0. 0.
89.71429399]] |
mp-9550 | ScMnSi | 9 | 189 | 141.305662 | Full Formula (Sc3 Mn3 Si3)
Reduced Formula: ScMnSi
abc : 6.528538 6.528538 3.828221
angles: 90.000000 90.000000 119.999999
Sites (9)
# SP a b c
--- ---- -------- -------- ---
0 Sc 0.416675 0.416675 0.5
1 Sc 0.583325 0 0.5
2 Sc 0 0.583325 0.5
3 Mn 0 0.229762 0
4 Mn 0.229762 0 0
5 Mn 0.770238 0.770238 0
6 Si 0 0 0.5
7 Si 0.666667 0.333333 0
8 Si 0.333333 0.666667 0 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_ScMnSi
_symmetry_space_group_name_H-M P-62m
_cell_length_a 6.52853771
_cell_length_b 6.52853856315
_cell_length_c 3.82822139
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000000795
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 189
_chemical_formula_structural ScMnSi
_chemical_formula_sum 'Sc3 Mn3 Si3'
_cell_volume 141.305662171
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Sc Sc1 1 0.416675 0.416675 0.500000 0 . 1
Sc Sc2 1 0.583325 0.000000 0.500000 0 . 1
Sc Sc3 1 0.000000 0.583325 0.500000 0 . 1
Mn Mn4 1 0.000000 0.229762 0.000000 0 . 1
Mn Mn5 1 0.229762 0.000000 0.000000 0 . 1
Mn Mn6 1 0.770238 0.770238 0.000000 0 . 1
Si Si7 1 0.000000 0.000000 0.500000 0 . 1
Si Si8 1 0.666667 0.333333 0.000000 0 . 1
Si Si9 1 0.333333 0.666667 0.000000 0 . 1
| Sc3 Mn3 Si3
1.0
6.528538 0.000000 0.000000
-3.264269 5.653880 0.000000
0.000000 0.000000 3.828221
Sc Mn Si
3 3 3
direct
0.416675 0.416675 0.500000 Sc
0.583325 0.000000 0.500000 Sc
0.000000 0.583325 0.500000 Sc
0.000000 0.229762 0.000000 Mn
0.229762 0.000000 0.000000 Mn
0.770238 0.770238 0.000000 Mn
0.000000 0.000000 0.500000 Si
0.666667 0.333333 0.000000 Si
0.333333 0.666667 0.000000 Si | 0.804993 | 69.415935 | 74.842719 | 80.269502 | 116.591247 | 117.944578 | 119.297909 | 0.238115 | [[ 5.87199316e-03 -2.39337230e-04 -3.39854160e-03 0.00000000e+00
0.00000000e+00 1.08307262e-06]
[-2.39337230e-04 5.82094712e-03 -3.43244116e-03 0.00000000e+00
0.00000000e+00 1.09387598e-06]
[-3.39854160e-03 -3.43244116e-03 1.10246729e-02 0.00000000e+00
0.00000000e+00 -3.51342510e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 9.88573235e-03
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
9.88865750e-03 0.00000000e+00]
[ 1.08307262e-06 1.09387598e-06 -3.51342510e-06 0.00000000e+00
0.00000000e+00 1.25379366e-02]] | [[2.23707977e+02 6.10756400e+01 8.79771593e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[6.10756400e+01 2.27099666e+02 8.95332091e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[8.79771593e+01 8.95332091e+01 1.45701520e+02 0.00000000e+00
0.00000000e+00 2.54178583e-02]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 1.01155885e+02
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.01125962e+02 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 2.54178583e-02 0.00000000e+00
0.00000000e+00 7.97579474e+01]] | [[2.23707977e+02 6.10756400e+01 8.79771593e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[6.10756400e+01 2.27099666e+02 8.95332091e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[8.79771593e+01 8.95332091e+01 1.45701520e+02 0.00000000e+00
0.00000000e+00 2.54178583e-02]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 1.01155885e+02
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.01125962e+02 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 2.54178583e-02 0.00000000e+00
0.00000000e+00 7.97579474e+01]] |
mp-9563 | Li2Sb | 18 | 190 | 357.979183 | Full Formula (Li12 Sb6)
Reduced Formula: Li2Sb
abc : 7.968348 7.968348 6.510143
angles: 90.000000 90.000000 119.999993
Sites (18)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.292431 0.292431 0
1 Li 0.707569 1 0.5
2 Li 1 0.707569 0.5
3 Li 1 0.707569 0
4 Li 0.707569 1 0
5 Li 0.292431 0.292431 0.5
6 Li 0.636017 0.628692 0.75
7 Li 0.371308 0.007325 0.75
8 Li 0.992675 0.363983 0.75
9 Li 0.628692 0.636017 0.25
10 Li 0.363983 0.992675 0.25
11 Li 0.007325 0.371308 0.25
12 Sb 0 0 0.75
13 Sb 0 0 0.25
14 Sb 0.333333 0.666667 0.982773
15 Sb 0.333333 0.666667 0.517227
16 Sb 0.666667 0.333333 0.017227
17 Sb 0.666667 0.333333 0.482773 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Li2Sb
_symmetry_space_group_name_H-M P-62c
_cell_length_a 7.968348
_cell_length_b 7.96834798885
_cell_length_c 6.51014315
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999995895
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 190
_chemical_formula_structural Li2Sb
_chemical_formula_sum 'Li12 Sb6'
_cell_volume 357.979183128
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Li Li1 1 0.292431 0.292431 0.000000 0 . 1
Li Li2 1 0.707569 1.000000 0.500000 0 . 1
Li Li3 1 1.000000 0.707569 0.500000 0 . 1
Li Li4 1 1.000000 0.707569 0.000000 0 . 1
Li Li5 1 0.707569 1.000000 0.000000 0 . 1
Li Li6 1 0.292431 0.292431 0.500000 0 . 1
Li Li7 1 0.636017 0.628692 0.750000 0 . 1
Li Li8 1 0.371308 0.007325 0.750000 0 . 1
Li Li9 1 0.992675 0.363983 0.750000 0 . 1
Li Li10 1 0.628692 0.636017 0.250000 0 . 1
Li Li11 1 0.363983 0.992675 0.250000 0 . 1
Li Li12 1 0.007325 0.371308 0.250000 0 . 1
Sb Sb13 1 0.000000 0.000000 0.750000 0 . 1
Sb Sb14 1 0.000000 0.000000 0.250000 0 . 1
Sb Sb15 1 0.333333 0.666667 0.982773 0 . 1
Sb Sb16 1 0.333333 0.666667 0.517227 0 . 1
Sb Sb17 1 0.666667 0.333333 0.017227 0 . 1
Sb Sb18 1 0.666667 0.333333 0.482773 0 . 1
| Li12 Sb6
1.0
7.968348 0.000000 0.000000
-3.984173 6.900792 0.000000
0.000000 0.000000 6.510143
Li Sb
12 6
direct
0.292431 0.292431 0.000000 Li
0.707569 1.000000 0.500000 Li
1.000000 0.707569 0.500000 Li
1.000000 0.707569 0.000000 Li
0.707569 1.000000 0.000000 Li
0.292431 0.292431 0.500000 Li
0.636017 0.628692 0.750000 Li
0.371308 0.007325 0.750000 Li
0.992675 0.363983 0.750000 Li
0.628692 0.636017 0.250000 Li
0.363983 0.992675 0.250000 Li
0.007325 0.371308 0.250000 Li
0.000000 0.000000 0.750000 Sb
0.000000 0.000000 0.250000 Sb
0.333333 0.666667 0.982773 Sb
0.333333 0.666667 0.517227 Sb
0.666667 0.333333 0.017227 Sb
0.666667 0.333333 0.482773 Sb | 1.244305 | 20.831365 | 23.419872 | 26.00838 | 31.887848 | 31.915021 | 31.942194 | 0.2052 | [[ 0.01326742 -0.00269496 -0.00041996 0. 0. 0. ]
[-0.00269496 0.01323059 -0.00043607 0. 0. 0. ]
[-0.00041996 -0.00043607 0.01196387 0. 0. 0. ]
[ 0. 0. 0. 0.07586272 0. 0. ]
[ 0. 0. 0. 0. 0.07563889 0. ]
[ 0. 0. 0. 0. 0. 0.0325039 ]] | [[78.75992817 16.15327555 3.35339898 0. 0. 0. ]
[16.15327555 78.98625733 3.44595948 0. 0. 0. ]
[ 3.35339898 3.44595948 83.82829145 0. 0. 0. ]
[ 0. 0. 0. 13.18170422 0. 0. ]
[ 0. 0. 0. 0. 13.22071237 0. ]
[ 0. 0. 0. 0. 0. 30.76553517]] | [[78.75992817 16.15327555 3.35339898 0. 0. 0. ]
[16.15327555 78.98625733 3.44595948 0. 0. 0. ]
[ 3.35339898 3.44595948 83.82829145 0. 0. 0. ]
[ 0. 0. 0. 13.18170422 0. 0. ]
[ 0. 0. 0. 0. 13.22071237 0. ]
[ 0. 0. 0. 0. 0. 30.76553517]] |
mp-9575 | LiBeSb | 6 | 186 | 102.364236 | Full Formula (Li2 Be2 Sb2)
Reduced Formula: LiBeSb
abc : 4.173327 4.173327 6.786609
angles: 90.000000 90.000000 120.000007
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Li 0 0 0.152662
1 Li 0 0 0.652662
2 Be 0.333333 0.666667 0.007262
3 Be 0.666667 0.333333 0.507262
4 Sb 0.333333 0.666667 0.390075
5 Sb 0.666667 0.333333 0.890075 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_LiBeSb
_symmetry_space_group_name_H-M 'P6_3mc'
_cell_length_a 4.17332688
_cell_length_b 4.17332708984
_cell_length_c 6.7866088
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000006263
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 186
_chemical_formula_structural LiBeSb
_chemical_formula_sum 'Li2 Be2 Sb2'
_cell_volume 102.364235484
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Li Li1 1 0.000000 0.000000 0.152662 0 . 1
Li Li2 1 0.000000 0.000000 0.652662 0 . 1
Be Be3 1 0.333333 0.666667 0.007262 0 . 1
Be Be4 1 0.666667 0.333333 0.507262 0 . 1
Sb Sb5 1 0.333333 0.666667 0.390075 0 . 1
Sb Sb6 1 0.666667 0.333333 0.890075 0 . 1
| Li2 Be2 Sb2
1.0
4.173327 0.000000 0.000000
-2.086664 3.614207 0.000000
0.000000 0.000000 6.786609
Li Be Sb
2 2 2
direct
0.000000 0.000000 0.152662 Li
0.000000 0.000000 0.652662 Li
0.333333 0.666667 0.007262 Be
0.666667 0.333333 0.507262 Be
0.333333 0.666667 0.390075 Sb
0.666667 0.333333 0.890075 Sb | 0.037291 | 47.040306 | 47.196095 | 47.351884 | 56.516315 | 56.634223 | 56.752131 | 0.173908 | [[ 0.0084598 -0.00186261 -0.00102768 0. 0. 0. ]
[-0.00186261 0.00846431 -0.00105233 0. 0. 0. ]
[-0.00102768 -0.00105233 0.00865515 0. 0. 0. ]
[ 0. 0. 0. 0.02290379 0. 0. ]
[ 0. 0. 0. 0. 0.02291512 0. ]
[ 0. 0. 0. 0. 0. 0.02111041]] | [[127.16340325 30.31842678 18.78517201 0. 0.
0. ]
[ 30.31842678 127.18490428 19.06357621 0. 0.
0. ]
[ 18.78517201 19.06357621 120.08652214 0. 0.
0. ]
[ 0. 0. 0. 43.66089826 0.
0. ]
[ 0. 0. 0. 0. 43.6393173
0. ]
[ 0. 0. 0. 0. 0.
47.36998589]] | [[127.16340325 30.31842678 18.78517201 0. 0.
0. ]
[ 30.31842678 127.18490428 19.06357621 0. 0.
0. ]
[ 18.78517201 19.06357621 120.08652214 0. 0.
0. ]
[ 0. 0. 0. 43.66089826 0.
0. ]
[ 0. 0. 0. 0. 43.6393173
0. ]
[ 0. 0. 0. 0. 0.
47.36998589]] |
mp-9577 | Ca3(AlSi)2 | 14 | 71 | 343.902239 | Full Formula (Ca6 Al4 Si4)
Reduced Formula: Ca3(AlSi)2
abc : 4.087584 4.539106 18.535233
angles: 90.000000 90.000000 90.000000
Sites (14)
# SP a b c
--- ---- --- --- --------
0 Ca 0.5 0 0
1 Ca 0 0 0.813499
2 Ca 0 0 0.186501
3 Ca 0 0.5 0.5
4 Ca 0.5 0.5 0.313499
5 Ca 0.5 0.5 0.686501
6 Al 0 0.5 0.068592
7 Al 0 0.5 0.931408
8 Al 0.5 0 0.568592
9 Al 0.5 0 0.431408
10 Si 0.5 0.5 0.144351
11 Si 0.5 0.5 0.855649
12 Si 0 0 0.644351
13 Si 0 0 0.355649 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Ca3(AlSi)2
_symmetry_space_group_name_H-M Immm
_cell_length_a 4.0875835
_cell_length_b 4.5391059
_cell_length_c 18.53523304
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 71
_chemical_formula_structural Ca3(AlSi)2
_chemical_formula_sum 'Ca6 Al4 Si4'
_cell_volume 343.902238981
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ca Ca1 1 0.500000 0.000000 0.000000 0 . 1
Ca Ca2 1 0.000000 0.000000 0.813499 0 . 1
Ca Ca3 1 0.000000 0.000000 0.186501 0 . 1
Ca Ca4 1 0.000000 0.500000 0.500000 0 . 1
Ca Ca5 1 0.500000 0.500000 0.313499 0 . 1
Ca Ca6 1 0.500000 0.500000 0.686501 0 . 1
Al Al7 1 0.000000 0.500000 0.068592 0 . 1
Al Al8 1 0.000000 0.500000 0.931408 0 . 1
Al Al9 1 0.500000 0.000000 0.568592 0 . 1
Al Al10 1 0.500000 0.000000 0.431408 0 . 1
Si Si11 1 0.500000 0.500000 0.144351 0 . 1
Si Si12 1 0.500000 0.500000 0.855649 0 . 1
Si Si13 1 0.000000 0.000000 0.644351 0 . 1
Si Si14 1 0.000000 0.000000 0.355649 0 . 1
| Ca6 Al4 Si4
1.0
4.087584 0.000000 0.000000
0.000000 4.539106 0.000000
0.000000 0.000000 18.535233
Ca Al Si
6 4 4
direct
0.500000 0.000000 0.000000 Ca
0.000000 0.000000 0.813499 Ca
0.000000 0.000000 0.186501 Ca
0.000000 0.500000 0.500000 Ca
0.500000 0.500000 0.313499 Ca
0.500000 0.500000 0.686501 Ca
0.000000 0.500000 0.068592 Al
0.000000 0.500000 0.931408 Al
0.500000 0.000000 0.568592 Al
0.500000 0.000000 0.431408 Al
0.500000 0.500000 0.144351 Si
0.500000 0.500000 0.855649 Si
0.000000 0.000000 0.644351 Si
0.000000 0.000000 0.355649 Si | 0.279722 | 34.570422 | 35.341009 | 36.111596 | 48.365218 | 49.739229 | 51.11324 | 0.212766 | [[ 0.0148897 -0.00278855 -0.00187507 0. 0. 0. ]
[-0.00278855 0.00990266 -0.00160573 0. 0. 0. ]
[-0.00187507 -0.00160573 0.00842234 0. 0. 0. ]
[ 0. 0. 0. 0.02749089 0. 0. ]
[ 0. 0. 0. 0. 0.02771763 0. ]
[ 0. 0. 0. 0. 0. 0.0367784 ]] | [[ 74.39982444 24.39049689 21.2137406 0. 0.
0. ]
[ 24.39049689 112.20031139 26.82118883 0. 0.
0. ]
[ 21.2137406 26.82118883 128.56817453 0. 0.
0. ]
[ 0. 0. 0. 36.37569022 0.
0. ]
[ 0. 0. 0. 0. 36.07812149
0. ]
[ 0. 0. 0. 0. 0.
27.18987258]] | [[128.56817453 21.2137406 26.82118883 0. 0.
0. ]
[ 21.2137406 74.39982444 24.39049689 0. 0.
0. ]
[ 26.82118883 24.39049689 112.20031139 0. 0.
0. ]
[ 0. 0. 0. 27.18987258 0.
0. ]
[ 0. 0. 0. 0. 36.37569022
0. ]
[ 0. 0. 0. 0. 0.
36.07812149]] |
mp-971 | K2O | 12 | 225 | 272.740979 | Full Formula (K8 O4)
Reduced Formula: K2O
abc : 6.485102 6.485102 6.485102
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- ---- ----
0 K 0.75 0.25 0.25
1 K 0.25 0.75 0.75
2 K 0.75 0.75 0.75
3 K 0.25 0.25 0.25
4 K 0.25 0.25 0.75
5 K 0.75 0.75 0.25
6 K 0.25 0.75 0.25
7 K 0.75 0.25 0.75
8 O 0 0 0
9 O 0 0.5 0.5
10 O 0.5 0 0.5
11 O 0.5 0.5 0 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_K2O
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 6.48510181
_cell_length_b 6.48510181
_cell_length_c 6.48510181
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 225
_chemical_formula_structural K2O
_chemical_formula_sum 'K8 O4'
_cell_volume 272.740979254
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
K K1 1 0.750000 0.250000 0.250000 0 . 1
K K2 1 0.250000 0.750000 0.750000 0 . 1
K K3 1 0.750000 0.750000 0.750000 0 . 1
K K4 1 0.250000 0.250000 0.250000 0 . 1
K K5 1 0.250000 0.250000 0.750000 0 . 1
K K6 1 0.750000 0.750000 0.250000 0 . 1
K K7 1 0.250000 0.750000 0.250000 0 . 1
K K8 1 0.750000 0.250000 0.750000 0 . 1
O O9 1 0.000000 0.000000 0.000000 0 . 1
O O10 1 0.000000 0.500000 0.500000 0 . 1
O O11 1 0.500000 0.000000 0.500000 0 . 1
O O12 1 0.500000 0.500000 0.000000 0 . 1
| K8 O4
1.0
6.485102 0.000000 0.000000
0.000000 6.485102 0.000000
0.000000 0.000000 6.485102
K O
8 4
direct
0.750000 0.250000 0.250000 K
0.250000 0.750000 0.750000 K
0.750000 0.750000 0.750000 K
0.250000 0.250000 0.250000 K
0.250000 0.250000 0.750000 K
0.750000 0.750000 0.250000 K
0.250000 0.750000 0.250000 K
0.750000 0.250000 0.750000 K
0.000000 0.000000 0.000000 O
0.000000 0.500000 0.500000 O
0.500000 0.000000 0.500000 O
0.500000 0.500000 0.000000 O | 2.333 | 9.968 | 12.294 | 14.619 | 27.264 | 27.264 | 27.264 | 0.304 | [[ 1.69270999e-02 -2.34465587e-03 -2.34814682e-03 0.00000000e+00
0.00000000e+00 3.45211546e-06]
[-2.34465587e-03 1.69225766e-02 -2.35022027e-03 0.00000000e+00
0.00000000e+00 3.45025407e-06]
[-2.34814682e-03 -2.35022027e-03 1.69152305e-02 0.00000000e+00
0.00000000e+00 3.44719621e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.41723356e-01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.41703273e-01 0.00000000e+00]
[ 3.45211546e-06 3.45025407e-06 3.44719621e-06 0.00000000e+00
0.00000000e+00 1.41083524e-01]] | [[ 6.1838e+01 9.9520e+00 9.9670e+00 0.0000e+00 0.0000e+00 -2.0000e-03]
[ 9.9520e+00 6.1857e+01 9.9760e+00 0.0000e+00 0.0000e+00 -2.0000e-03]
[ 9.9670e+00 9.9760e+00 6.1888e+01 0.0000e+00 0.0000e+00 -2.0000e-03]
[ 0.0000e+00 0.0000e+00 0.0000e+00 7.0560e+00 0.0000e+00 0.0000e+00]
[ 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 7.0570e+00 0.0000e+00]
[-2.0000e-03 -2.0000e-03 -2.0000e-03 0.0000e+00 0.0000e+00 7.0880e+00]] | [[ 6.1838e+01 9.9520e+00 9.9670e+00 0.0000e+00 0.0000e+00 -2.0000e-03]
[ 9.9520e+00 6.1857e+01 9.9760e+00 0.0000e+00 0.0000e+00 -2.0000e-03]
[ 9.9670e+00 9.9760e+00 6.1888e+01 0.0000e+00 0.0000e+00 -2.0000e-03]
[ 0.0000e+00 0.0000e+00 0.0000e+00 7.0560e+00 0.0000e+00 0.0000e+00]
[ 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 7.0570e+00 0.0000e+00]
[-2.0000e-03 -2.0000e-03 -2.0000e-03 0.0000e+00 0.0000e+00 7.0880e+00]] |
mp-981 | SrF2 | 12 | 225 | 201.458848 | Full Formula (Sr4 F8)
Reduced Formula: SrF2
abc : 5.862220 5.862220 5.862220
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- ---- ---- ----
0 Sr 0 0 0
1 Sr 0 0.5 0.5
2 Sr 0.5 0 0.5
3 Sr 0.5 0.5 0
4 F 0.75 0.25 0.25
5 F 0.25 0.75 0.75
6 F 0.75 0.75 0.75
7 F 0.25 0.25 0.25
8 F 0.25 0.25 0.75
9 F 0.75 0.75 0.25
10 F 0.25 0.75 0.25
11 F 0.75 0.25 0.75 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_SrF2
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 5.86222003
_cell_length_b 5.86222003
_cell_length_c 5.86222003
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 225
_chemical_formula_structural SrF2
_chemical_formula_sum 'Sr4 F8'
_cell_volume 201.458847481
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Sr Sr1 1 0.000000 0.000000 0.000000 0 . 1
Sr Sr2 1 0.000000 0.500000 0.500000 0 . 1
Sr Sr3 1 0.500000 0.000000 0.500000 0 . 1
Sr Sr4 1 0.500000 0.500000 0.000000 0 . 1
F F5 1 0.750000 0.250000 0.250000 0 . 1
F F6 1 0.250000 0.750000 0.750000 0 . 1
F F7 1 0.750000 0.750000 0.750000 0 . 1
F F8 1 0.250000 0.250000 0.250000 0 . 1
F F9 1 0.250000 0.250000 0.750000 0 . 1
F F10 1 0.750000 0.750000 0.250000 0 . 1
F F11 1 0.250000 0.750000 0.250000 0 . 1
F F12 1 0.750000 0.250000 0.750000 0 . 1
| Sr4 F8
1.0
5.862220 0.000000 0.000000
0.000000 5.862220 0.000000
0.000000 0.000000 5.862220
Sr F
4 8
direct
0.000000 0.000000 0.000000 Sr
0.000000 0.500000 0.500000 Sr
0.500000 0.000000 0.500000 Sr
0.500000 0.500000 0.000000 Sr
0.750000 0.250000 0.250000 F
0.250000 0.750000 0.750000 F
0.750000 0.750000 0.750000 F
0.250000 0.250000 0.250000 F
0.250000 0.250000 0.750000 F
0.750000 0.750000 0.250000 F
0.250000 0.750000 0.250000 F
0.750000 0.250000 0.750000 F | 0.0946 | 31.821185 | 32.122214 | 32.423242 | 65.024742 | 65.024742 | 65.024742 | 0.287922 | [[ 0.01048396 -0.00267874 -0.00267861 0. 0. 0. ]
[-0.00267874 0.0104834 -0.00267879 0. 0. 0. ]
[-0.00267861 -0.00267879 0.01048366 0. 0. 0. ]
[ 0. 0. 0. 0.0348254 0. 0. ]
[ 0. 0. 0. 0. 0.03482612 0. ]
[ 0. 0. 0. 0. 0. 0.03482696]] | [[115.6703035 39.70026634 39.69830441 0. 0.
0. ]
[ 39.70026634 115.67797834 39.70158187 0. 0.
0. ]
[ 39.69830441 39.70158187 115.67409024 0. 0.
0. ]
[ 0. 0. 0. 28.7146749 0.
0. ]
[ 0. 0. 0. 0. 28.71407799
0. ]
[ 0. 0. 0. 0. 0.
28.71338474]] | [[115.6703035 39.70026634 39.69830441 0. 0.
0. ]
[ 39.70026634 115.67797834 39.70158187 0. 0.
0. ]
[ 39.69830441 39.70158187 115.67409024 0. 0.
0. ]
[ 0. 0. 0. 28.7146749 0.
0. ]
[ 0. 0. 0. 0. 28.71407799
0. ]
[ 0. 0. 0. 0. 0.
28.71338474]] |
mp-9835 | CoSb2 | 6 | 58 | 122.768468 | Full Formula (Co2 Sb4)
Reduced Formula: CoSb2
abc : 3.399330 5.624503 6.421098
angles: 90.000000 90.000000 90.000000
Sites (6)
# SP a b c
--- ---- --- -------- -------
0 Co 0 0 0
1 Co 0.5 0.5 0.5
2 Sb 0 0.201114 0.35682
3 Sb 0 0.798886 0.64318
4 Sb 0.5 0.701114 0.14318
5 Sb 0.5 0.298886 0.85682 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_CoSb2
_symmetry_space_group_name_H-M Pmnn
_cell_length_a 3.39932998
_cell_length_b 5.62450348
_cell_length_c 6.42109834
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 58
_chemical_formula_structural CoSb2
_chemical_formula_sum 'Co2 Sb4'
_cell_volume 122.768467759
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Co Co1 1 0.000000 0.000000 0.000000 0 . 1
Co Co2 1 0.500000 0.500000 0.500000 0 . 1
Sb Sb3 1 0.000000 0.201114 0.356820 0 . 1
Sb Sb4 1 0.000000 0.798886 0.643180 0 . 1
Sb Sb5 1 0.500000 0.701114 0.143180 0 . 1
Sb Sb6 1 0.500000 0.298886 0.856820 0 . 1
| Co2 Sb4
1.0
3.399330 0.000000 0.000000
0.000000 5.624503 0.000000
0.000000 0.000000 6.421098
Co Sb
2 4
direct
0.000000 0.000000 0.000000 Co
0.500000 0.500000 0.500000 Co
0.000000 0.201114 0.356820 Sb
0.000000 0.798886 0.643180 Sb
0.500000 0.701114 0.143180 Sb
0.500000 0.298886 0.856820 Sb | 1.117953 | 57.126449 | 63.305435 | 69.484421 | 96.544055 | 98.297313 | 100.050571 | 0.2349 | [[ 0.00867037 -0.00100356 -0.00563595 0. 0. 0. ]
[-0.00100356 0.00464104 -0.00058172 0. 0. 0. ]
[-0.00563595 -0.00058172 0.01148901 0. 0. 0. ]
[ 0. 0. 0. 0.02244786 0. 0. ]
[ 0. 0. 0. 0. 0.01231971 0. ]
[ 0. 0. 0. 0. 0. 0.01006202]] | [[180.32966169 50.40143135 91.01299163 0. 0.
0. ]
[ 50.40143135 230.93196373 36.41723696 0. 0.
0. ]
[ 91.01299163 36.41723696 133.53019164 0. 0.
0. ]
[ 0. 0. 0. 44.54767989 0.
0. ]
[ 0. 0. 0. 0. 81.17076175
0. ]
[ 0. 0. 0. 0. 0.
99.3836133 ]] | [[133.53019164 91.01299163 36.41723696 0. 0.
0. ]
[ 91.01299163 180.32966169 50.40143135 0. 0.
0. ]
[ 36.41723696 50.40143135 230.93196373 0. 0.
0. ]
[ 0. 0. 0. 99.3836133 0.
0. ]
[ 0. 0. 0. 0. 44.54767989
0. ]
[ 0. 0. 0. 0. 0.
81.17076175]] |
mp-984 | BN | 4 | 194 | 43.22381 | Full Formula (B2 N2)
Reduced Formula: BN
abc : 2.512069 2.512070 7.909136
angles: 90.000000 90.000000 120.000005
Sites (4)
# SP a b c
--- ---- -------- -------- ----
0 B 0.333333 0.666667 0.25
1 B 0.666667 0.333333 0.75
2 N 0.333333 0.666667 0.75
3 N 0.666667 0.333333 0.25 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_BN
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 2.51206941
_cell_length_b 2.51206986205
_cell_length_c 7.90913593
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999993916
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural BN
_chemical_formula_sum 'B2 N2'
_cell_volume 43.2238100664
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
B B1 1 0.333333 0.666667 0.250000 0 . 1
B B2 1 0.666667 0.333333 0.750000 0 . 1
N N3 1 0.333333 0.666667 0.750000 0 . 1
N N4 1 0.666667 0.333333 0.250000 0 . 1
| B2 N2
1.0
2.512069 0.000000 0.000000
-1.256035 2.175516 0.000000
0.000000 0.000000 7.909136
B N
2 2
direct
0.333333 0.666667 0.250000 B
0.666667 0.333333 0.750000 B
0.333333 0.666667 0.750000 N
0.666667 0.333333 0.250000 N | 217.148741 | 3.991397 | 74.5215 | 145.051603 | 4.840195 | 102.717241 | 200.594287 | 0.207891 | [[ 1.43354359e-03 -3.19726786e-04 -2.55521095e-04 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[-3.19726786e-04 1.43410062e-03 -2.40026837e-04 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[-2.55521095e-04 -2.40026837e-04 2.05366136e-01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 4.82506398e-01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
4.87952197e-01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
0.00000000e+00 3.50361134e-03]] | [[734.32399735 163.89947206 1.10522381 0. 0.
0. ]
[163.89947206 734.019567 1.06183119 0. 0.
0. ]
[ 1.10522381 1.06183119 4.87196817 0. 0.
0. ]
[ 0. 0. 0. 2.07251138 0.
0. ]
[ 0. 0. 0. 0. 2.04938108
0. ]
[ 0. 0. 0. 0. 0.
285.41978607]] | [[734.32399735 163.89947206 1.10522381 0. 0.
0. ]
[163.89947206 734.019567 1.06183119 0. 0.
0. ]
[ 1.10522381 1.06183119 4.87196817 0. 0.
0. ]
[ 0. 0. 0. 2.07251138 0.
0. ]
[ 0. 0. 0. 0. 2.04938108
0. ]
[ 0. 0. 0. 0. 0.
285.41978607]] |
mp-988 | Si3N4 | 14 | 176 | 148.61779 | Full Formula (Si6 N8)
Reduced Formula: Si3N4
abc : 7.659835 7.659836 2.924835
angles: 90.000000 90.000000 120.000002
Sites (14)
# SP a b c
--- ---- -------- -------- ----
0 Si 0.174871 0.768785 0.25
1 Si 0.768785 0.593913 0.75
2 Si 0.406087 0.174871 0.75
3 Si 0.593913 0.825129 0.25
4 Si 0.231215 0.406087 0.25
5 Si 0.825129 0.231215 0.75
6 N 0.333333 0.666667 0.25
7 N 0.666667 0.333333 0.75
8 N 0.329947 0.030686 0.25
9 N 0.030686 0.700738 0.75
10 N 0.299262 0.329947 0.75
11 N 0.700738 0.670053 0.25
12 N 0.670053 0.969314 0.75
13 N 0.969314 0.299262 0.25 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Si3N4
_symmetry_space_group_name_H-M 'P6_3/m'
_cell_length_a 7.6598346
_cell_length_b 7.65983531559
_cell_length_c 2.92483485
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.000001228
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 176
_chemical_formula_structural Si3N4
_chemical_formula_sum 'Si6 N8'
_cell_volume 148.61779023
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Si Si1 1 0.174871 0.768785 0.250000 0 . 1
Si Si2 1 0.768785 0.593913 0.750000 0 . 1
Si Si3 1 0.406087 0.174871 0.750000 0 . 1
Si Si4 1 0.593913 0.825129 0.250000 0 . 1
Si Si5 1 0.231215 0.406087 0.250000 0 . 1
Si Si6 1 0.825129 0.231215 0.750000 0 . 1
N N7 1 0.333333 0.666667 0.250000 0 . 1
N N8 1 0.666667 0.333333 0.750000 0 . 1
N N9 1 0.329947 0.030686 0.250000 0 . 1
N N10 1 0.030686 0.700738 0.750000 0 . 1
N N11 1 0.299262 0.329947 0.750000 0 . 1
N N12 1 0.700738 0.670053 0.250000 0 . 1
N N13 1 0.670053 0.969314 0.750000 0 . 1
N N14 1 0.969314 0.299262 0.250000 0 . 1
| Si6 N8
1.0
7.659835 0.000000 0.000000
-3.829918 6.633612 0.000000
0.000000 0.000000 2.924835
Si N
6 8
direct
0.174871 0.768785 0.250000 Si
0.768785 0.593913 0.750000 Si
0.406087 0.174871 0.750000 Si
0.593913 0.825129 0.250000 Si
0.231215 0.406087 0.250000 Si
0.825129 0.231215 0.750000 Si
0.333333 0.666667 0.250000 N
0.666667 0.333333 0.750000 N
0.329947 0.030686 0.250000 N
0.030686 0.700738 0.750000 N
0.299262 0.329947 0.750000 N
0.700738 0.670053 0.250000 N
0.670053 0.969314 0.750000 N
0.969314 0.299262 0.250000 N | 0.375683 | 116.14097 | 120.484069 | 124.827169 | 234.245064 | 234.447965 | 234.650865 | 0.280626 | [[ 3.15651283e-03 -1.30890377e-03 -3.67545571e-04 0.00000000e+00
0.00000000e+00 8.94575749e-06]
[-1.30890377e-03 3.15151566e-03 -3.66435970e-04 0.00000000e+00
0.00000000e+00 -7.88336720e-06]
[-3.67545571e-04 -3.66435970e-04 2.04677551e-03 0.00000000e+00
0.00000000e+00 1.31853978e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.00810893e-02
1.92034662e-05 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.92034662e-05
1.00962984e-02 0.00000000e+00]
[ 8.94575749e-06 -7.88336720e-06 1.31853978e-06 0.00000000e+00
0.00000000e+00 9.01015670e-03]] | [[ 4.03533854e+02 1.79764777e+02 1.04647384e+02 0.00000000e+00
0.00000000e+00 -2.58679851e-01]
[ 1.79764777e+02 4.04134911e+02 1.04633412e+02 0.00000000e+00
0.00000000e+00 1.59802824e-01]
[ 1.04647384e+02 1.04633412e+02 5.26097875e+02 0.00000000e+00
0.00000000e+00 -8.93400100e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 9.91959893e+01
-1.88673785e-01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 -1.88673785e-01
9.90465603e+01 0.00000000e+00]
[-2.58679851e-01 1.59802824e-01 -8.93400100e-02 0.00000000e+00
0.00000000e+00 1.10986271e+02]] | [[ 4.03533854e+02 1.79764777e+02 1.04647384e+02 0.00000000e+00
0.00000000e+00 -2.58679851e-01]
[ 1.79764777e+02 4.04134911e+02 1.04633412e+02 0.00000000e+00
0.00000000e+00 1.59802824e-01]
[ 1.04647384e+02 1.04633412e+02 5.26097875e+02 0.00000000e+00
0.00000000e+00 -8.93400100e-02]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 9.91959893e+01
-1.88673785e-01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 -1.88673785e-01
9.90465603e+01 0.00000000e+00]
[-2.58679851e-01 1.59802824e-01 -8.93400100e-02 0.00000000e+00
0.00000000e+00 1.10986271e+02]] |
mp-9902 | Sc2CoSi2 | 20 | 12 | 323.614059 | Full Formula (Sc8 Co4 Si8)
Reduced Formula: Sc2CoSi2
abc : 16.574974 3.956844 9.439834
angles: 90.000000 148.485763 90.000000
Sites (20)
# SP a b c
--- ---- -------- --- --------
0 Sc 0.184049 0.5 0.262474
1 Sc 0.999755 0.5 0.327806
2 Sc 0.815951 0.5 0.737526
3 Sc 0.000245 0.5 0.672194
4 Sc 0.684049 0 0.262474
5 Sc 0.499755 0 0.327806
6 Sc 0.315951 0 0.737526
7 Sc 0.500245 0 0.672194
8 Co 0.225505 0 0.076468
9 Co 0.774495 0 0.923532
10 Co 0.725505 0.5 0.076468
11 Co 0.274495 0.5 0.923532
12 Si 0.012183 0 0.149271
13 Si 0.355094 0.5 0.279405
14 Si 0.987817 0 0.850729
15 Si 0.644906 0.5 0.720595
16 Si 0.512183 0.5 0.149271
17 Si 0.855094 0 0.279405
18 Si 0.487817 0.5 0.850729
19 Si 0.144906 0 0.720595 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Sc2CoSi2
_symmetry_space_group_name_H-M C2/m
_cell_length_a 16.5749747904
_cell_length_b 3.95684433
_cell_length_c 9.43983450032
_cell_angle_alpha 90.0
_cell_angle_beta 148.485762516
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 12
_chemical_formula_structural Sc2CoSi2
_chemical_formula_sum 'Sc8 Co4 Si8'
_cell_volume 323.614059006
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Sc Sc1 1 0.184049 0.500000 0.262474 0 . 1
Sc Sc2 1 0.999755 0.500000 0.327806 0 . 1
Sc Sc3 1 0.815951 0.500000 0.737526 0 . 1
Sc Sc4 1 0.000245 0.500000 0.672194 0 . 1
Sc Sc5 1 0.684049 0.000000 0.262474 0 . 1
Sc Sc6 1 0.499755 0.000000 0.327806 0 . 1
Sc Sc7 1 0.315951 0.000000 0.737526 0 . 1
Sc Sc8 1 0.500245 0.000000 0.672194 0 . 1
Co Co9 1 0.225505 0.000000 0.076468 0 . 1
Co Co10 1 0.774495 0.000000 0.923532 0 . 1
Co Co11 1 0.725505 0.500000 0.076468 0 . 1
Co Co12 1 0.274495 0.500000 0.923532 0 . 1
Si Si13 1 0.012183 0.000000 0.149271 0 . 1
Si Si14 1 0.355094 0.500000 0.279405 0 . 1
Si Si15 1 0.987817 0.000000 0.850729 0 . 1
Si Si16 1 0.644906 0.500000 0.720595 0 . 1
Si Si17 1 0.512183 0.500000 0.149271 0 . 1
Si Si18 1 0.855094 0.000000 0.279405 0 . 1
Si Si19 1 0.487817 0.500000 0.850729 0 . 1
Si Si20 1 0.144906 0.000000 0.720595 0 . 1
| Sc8 Co4 Si8
1.0
8.663795 0.000000 -14.130408
0.000000 3.956844 0.000000
0.000078 0.000000 9.439834
Sc Co Si
8 4 8
direct
0.184049 0.500000 0.262474 Sc
0.999755 0.500000 0.327806 Sc
0.815951 0.500000 0.737526 Sc
0.000245 0.500000 0.672194 Sc
0.684049 0.000000 0.262474 Sc
0.499755 0.000000 0.327806 Sc
0.315951 0.000000 0.737526 Sc
0.500245 0.000000 0.672194 Sc
0.225505 0.000000 0.076468 Co
0.774495 0.000000 0.923532 Co
0.725505 0.500000 0.076468 Co
0.274495 0.500000 0.923532 Co
0.012183 0.000000 0.149271 Si
0.355094 0.500000 0.279405 Si
0.987817 0.000000 0.850729 Si
0.644906 0.500000 0.720595 Si
0.512183 0.500000 0.149271 Si
0.855094 0.000000 0.279405 Si
0.487817 0.500000 0.850729 Si
0.144906 0.000000 0.720595 Si | 0.05291 | 77.039231 | 77.430471 | 77.821711 | 122.400773 | 122.53083 | 122.660888 | 0.239012 | [[ 5.56356805e-03 -1.61893789e-03 -1.15712179e-03 -4.66910292e-06
4.20033402e-05 2.45941139e-07]
[-1.61893789e-03 5.66305777e-03 -1.55938638e-03 -3.69799932e-06
-3.15432824e-04 1.94789059e-07]
[-1.15712179e-03 -1.55938638e-03 5.61414936e-03 -4.80555824e-06
5.47081246e-04 2.53128810e-07]
[-4.66910292e-06 -3.69799932e-06 -4.80555824e-06 1.18306657e-02
-4.64788735e-07 -6.23072955e-04]
[ 4.20033402e-05 -3.15432824e-04 5.47081246e-04 -4.64788735e-07
1.30114148e-02 2.44823626e-08]
[ 2.45941139e-07 1.94789059e-07 2.53128810e-07 -6.23072955e-04
2.44823626e-08 1.18249556e-02]] | [[ 2.17178530e+02 8.05256576e+01 6.72829512e+01 1.38150363e-01
-1.57791947e+00 -1.14327284e-06]
[ 8.05256576e+01 2.21140308e+02 7.78429045e+01 1.32594982e-01
1.82810510e+00 -1.09729890e-06]
[ 6.72829512e+01 7.78429045e+01 2.14326127e+02 1.37655625e-01
-7.34167991e+00 -1.13917860e-06]
[ 1.38150363e-01 1.32594982e-01 1.37655625e-01 8.47614651e+01
4.09424112e-09 4.46618860e+00]
[-1.57791947e+00 1.82810510e+00 -7.34167991e+00 4.09424112e-09
7.72136955e+01 -3.38821741e-14]
[-1.14327284e-06 -1.09729890e-06 -1.13917860e-06 4.46618860e+00
-3.38821741e-14 8.48022434e+01]] | [[ 2.17178478e+02 8.05256879e+01 6.72828558e+01 1.38150363e-01
-1.57788196e+00 0.00000000e+00]
[ 8.05256879e+01 2.21140308e+02 7.78428742e+01 1.32594982e-01
1.82808289e+00 0.00000000e+00]
[ 6.72828558e+01 7.78428742e+01 2.14326370e+02 1.37655625e-01
-7.34174102e+00 0.00000000e+00]
[ 1.38150363e-01 1.32594982e-01 1.37655625e-01 8.47613912e+01
0.00000000e+00 4.46618827e+00]
[-1.57788196e+00 1.82808289e+00 -7.34174102e+00 0.00000000e+00
7.72136001e+01 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 4.46618827e+00
0.00000000e+00 8.48023173e+01]] |
mp-9916 | NbCrSi | 9 | 189 | 127.381165 | Full Formula (Nb3 Cr3 Si3)
Reduced Formula: NbCrSi
abc : 6.651473 6.651474 3.324596
angles: 90.000000 90.000000 120.000002
Sites (9)
# SP a b c
--- ---- -------- -------- ---
0 Nb 0 0.595219 0.5
1 Nb 0.595219 0 0.5
2 Nb 0.404781 0.404781 0.5
3 Cr 0.746695 0.746695 0
4 Cr 0.253305 0 0
5 Cr 0 0.253305 0
6 Si 0 0 0.5
7 Si 0.666667 0.333333 0
8 Si 0.333333 0.666667 0 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_NbCrSi
_symmetry_space_group_name_H-M P-62m
_cell_length_a 6.65147321
_cell_length_b 6.65147338358
_cell_length_c 3.324596
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999999186
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 189
_chemical_formula_structural NbCrSi
_chemical_formula_sum 'Nb3 Cr3 Si3'
_cell_volume 127.381165154
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Nb Nb1 1 0.000000 0.595219 0.500000 0 . 1
Nb Nb2 1 0.595219 0.000000 0.500000 0 . 1
Nb Nb3 1 0.404781 0.404781 0.500000 0 . 1
Cr Cr4 1 0.746695 0.746695 0.000000 0 . 1
Cr Cr5 1 0.253305 0.000000 0.000000 0 . 1
Cr Cr6 1 0.000000 0.253305 0.000000 0 . 1
Si Si7 1 0.000000 0.000000 0.500000 0 . 1
Si Si8 1 0.666667 0.333333 0.000000 0 . 1
Si Si9 1 0.333333 0.666667 0.000000 0 . 1
| Nb3 Cr3 Si3
1.0
6.651473 0.000000 0.000000
-3.325737 5.760345 0.000000
0.000000 0.000000 3.324596
Nb Cr Si
3 3 3
direct
0.000000 0.595219 0.500000 Nb
0.595219 0.000000 0.500000 Nb
0.404781 0.404781 0.500000 Nb
0.746695 0.746695 0.000000 Cr
0.253305 0.000000 0.000000 Cr
0.000000 0.253305 0.000000 Cr
0.000000 0.000000 0.500000 Si
0.666667 0.333333 0.000000 Si
0.333333 0.666667 0.000000 Si | 0.247898 | 116.630955 | 119.484531 | 122.338107 | 212.10225 | 212.444857 | 212.787464 | 0.263184 | [[ 3.63787769e-03 -7.62607827e-04 -1.41349013e-03 0.00000000e+00
0.00000000e+00 -2.47175892e-06]
[-7.62607827e-04 3.62617557e-03 -1.42712464e-03 0.00000000e+00
0.00000000e+00 -1.59085445e-06]
[-1.41349013e-03 -1.42712464e-03 4.65709912e-03 0.00000000e+00
0.00000000e+00 2.68786684e-07]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 6.63607118e-03
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
6.64364527e-03 0.00000000e+00]
[-2.47175892e-06 -1.59085445e-06 2.68786684e-07 0.00000000e+00
0.00000000e+00 8.89138229e-03]] | [[3.62256288e+02 1.35839493e+02 1.51576233e+02 0.00000000e+00
0.00000000e+00 1.20427777e-01]
[1.35839493e+02 3.64530371e+02 1.52935982e+02 0.00000000e+00
0.00000000e+00 9.83615433e-02]
[1.51576233e+02 1.52935982e+02 3.07597104e+02 0.00000000e+00
0.00000000e+00 6.02022017e-02]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 1.50691572e+02
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.50519776e+02 0.00000000e+00]
[1.20427777e-01 9.83615433e-02 6.02022017e-02 0.00000000e+00
0.00000000e+00 1.12468501e+02]] | [[3.62256288e+02 1.35839493e+02 1.51576233e+02 0.00000000e+00
0.00000000e+00 1.20427777e-01]
[1.35839493e+02 3.64530371e+02 1.52935982e+02 0.00000000e+00
0.00000000e+00 9.83615433e-02]
[1.51576233e+02 1.52935982e+02 3.07597104e+02 0.00000000e+00
0.00000000e+00 6.02022017e-02]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 1.50691572e+02
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
1.50519776e+02 0.00000000e+00]
[1.20427777e-01 9.83615433e-02 6.02022017e-02 0.00000000e+00
0.00000000e+00 1.12468501e+02]] |
mp-9919 | LiZnSb | 6 | 186 | 125.138421 | Full Formula (Li2 Zn2 Sb2)
Reduced Formula: LiZnSb
abc : 4.465922 4.465922 7.244990
angles: 90.000000 90.000000 119.999999
Sites (6)
# SP a b c
--- ---- -------- -------- --------
0 Li 0 0 0.674908
1 Li 0 0 0.174908
2 Zn 0.333333 0.666667 0.011851
3 Zn 0.666667 0.333333 0.511851
4 Sb 0.666667 0.333333 0.894241
5 Sb 0.333333 0.666667 0.394241 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_LiZnSb
_symmetry_space_group_name_H-M 'P6_3mc'
_cell_length_a 4.46592189
_cell_length_b 4.46592199811
_cell_length_c 7.24498984
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999999273
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 186
_chemical_formula_structural LiZnSb
_chemical_formula_sum 'Li2 Zn2 Sb2'
_cell_volume 125.138421349
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Li Li1 1 0.000000 0.000000 0.674908 0 . 1
Li Li2 1 0.000000 0.000000 0.174908 0 . 1
Zn Zn3 1 0.333333 0.666667 0.011851 0 . 1
Zn Zn4 1 0.666667 0.333333 0.511851 0 . 1
Sb Sb5 1 0.666667 0.333333 0.894241 0 . 1
Sb Sb6 1 0.333333 0.666667 0.394241 0 . 1
| Li2 Zn2 Sb2
1.0
4.465922 0.000000 0.000000
-2.232961 3.867602 0.000000
0.000000 0.000000 7.244990
Li Zn Sb
2 2 2
direct
0.000000 0.000000 0.674908 Li
0.000000 0.000000 0.174908 Li
0.333333 0.666667 0.011851 Zn
0.666667 0.333333 0.511851 Zn
0.666667 0.333333 0.894241 Sb
0.333333 0.666667 0.394241 Sb | 0.251302 | 25.331425 | 25.954723 | 26.578022 | 46.401611 | 46.523285 | 46.644959 | 0.264796 | [[ 1.48793295e-02 -6.58640073e-03 -1.66608574e-03 0.00000000e+00
0.00000000e+00 9.84000393e-06]
[-6.58640073e-03 1.49565553e-02 -1.59804431e-03 0.00000000e+00
0.00000000e+00 -2.23449148e-05]
[-1.66608574e-03 -1.59804431e-03 1.14161525e-02 0.00000000e+00
0.00000000e+00 2.38745909e-06]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 4.31509118e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
4.30465483e-02 0.00000000e+00]
[ 9.84000393e-06 -2.23449148e-05 2.38745909e-06 0.00000000e+00
0.00000000e+00 4.30490740e-02]] | [[8.71119737e+01 4.03228342e+01 1.83576466e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[4.03228342e+01 8.65403769e+01 1.79987587e+01 0.00000000e+00
0.00000000e+00 3.47043283e-02]
[1.83576466e+01 1.79987587e+01 9.27938052e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 2.31744813e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.32306663e+01 0.00000000e+00]
[0.00000000e+00 3.47043283e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 2.32293214e+01]] | [[8.71119737e+01 4.03228342e+01 1.83576466e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[4.03228342e+01 8.65403769e+01 1.79987587e+01 0.00000000e+00
0.00000000e+00 3.47043283e-02]
[1.83576466e+01 1.79987587e+01 9.27938052e+01 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 2.31744813e+01
0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.32306663e+01 0.00000000e+00]
[0.00000000e+00 3.47043283e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 2.32293214e+01]] |
mp-9938 | Hf2Si | 12 | 140 | 225.064142 | Full Formula (Hf8 Si4)
Reduced Formula: Hf2Si
abc : 6.583276 6.583276 5.193047
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- ----
0 Hf 0.156903 0.343097 0.5
1 Hf 0.343097 0.843097 0.5
2 Hf 0.343097 0.156903 0
3 Hf 0.156903 0.656903 0
4 Hf 0.656903 0.843097 0
5 Hf 0.843097 0.343097 0
6 Hf 0.843097 0.656903 0.5
7 Hf 0.656903 0.156903 0.5
8 Si 0 0 0.75
9 Si 0 0 0.25
10 Si 0.5 0.5 0.25
11 Si 0.5 0.5 0.75 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Hf2Si
_symmetry_space_group_name_H-M I4/mcm
_cell_length_a 6.58327573
_cell_length_b 6.58327573
_cell_length_c 5.19304657
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 140
_chemical_formula_structural Hf2Si
_chemical_formula_sum 'Hf8 Si4'
_cell_volume 225.06414224
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Hf Hf1 1 0.156903 0.343097 0.500000 0 . 1
Hf Hf2 1 0.343097 0.843097 0.500000 0 . 1
Hf Hf3 1 0.343097 0.156903 0.000000 0 . 1
Hf Hf4 1 0.156903 0.656903 0.000000 0 . 1
Hf Hf5 1 0.656903 0.843097 0.000000 0 . 1
Hf Hf6 1 0.843097 0.343097 0.000000 0 . 1
Hf Hf7 1 0.843097 0.656903 0.500000 0 . 1
Hf Hf8 1 0.656903 0.156903 0.500000 0 . 1
Si Si9 1 0.000000 0.000000 0.750000 0 . 1
Si Si10 1 0.000000 0.000000 0.250000 0 . 1
Si Si11 1 0.500000 0.500000 0.250000 0 . 1
Si Si12 1 0.500000 0.500000 0.750000 0 . 1
| Hf8 Si4
1.0
6.583276 0.000000 0.000000
0.000000 6.583276 0.000000
0.000000 0.000000 5.193047
Hf Si
8 4
direct
0.156903 0.343097 0.500000 Hf
0.343097 0.843097 0.500000 Hf
0.343097 0.156903 0.000000 Hf
0.156903 0.656903 0.000000 Hf
0.656903 0.843097 0.000000 Hf
0.843097 0.343097 0.000000 Hf
0.843097 0.656903 0.500000 Hf
0.656903 0.156903 0.500000 Hf
0.000000 0.000000 0.750000 Si
0.000000 0.000000 0.250000 Si
0.500000 0.500000 0.250000 Si
0.500000 0.500000 0.750000 Si | 0.096225 | 98.725429 | 99.675371 | 100.625313 | 141.071325 | 141.071624 | 141.071922 | 0.214064 | [[ 0.00458817 -0.00125663 -0.00096357 0. 0. 0. ]
[-0.00125663 0.00458822 -0.00096358 0. 0. 0. ]
[-0.00096357 -0.00096358 0.00427978 0. 0. 0. ]
[ 0. 0. 0. 0.0085201 0. 0. ]
[ 0. 0. 0. 0. 0.0085201 0. ]
[ 0. 0. 0. 0. 0. 0.01141874]] | [[258.09907498 87.00625217 77.69878699 0. 0.
0. ]
[ 87.00625217 258.09670277 77.69863402 0. 0.
0. ]
[ 77.69878699 77.69863402 268.6441715 0. 0.
0. ]
[ 0. 0. 0. 117.36956214 0.
0. ]
[ 0. 0. 0. 0. 117.36957734
0. ]
[ 0. 0. 0. 0. 0.
87.57533464]] | [[258.09907498 87.00625217 77.69878699 0. 0.
0. ]
[ 87.00625217 258.09670277 77.69863402 0. 0.
0. ]
[ 77.69878699 77.69863402 268.6441715 0. 0.
0. ]
[ 0. 0. 0. 117.36956214 0.
0. ]
[ 0. 0. 0. 0. 117.36957734
0. ]
[ 0. 0. 0. 0. 0.
87.57533464]] |
mp-9961 | Ti2CdC | 8 | 194 | 121.520152 | Full Formula (Ti4 Cd2 C2)
Reduced Formula: Ti2CdC
abc : 3.103427 3.103428 14.569159
angles: 90.000000 90.000000 120.000004
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 Ti 0.666667 0.333333 0.577356
1 Ti 0.333333 0.666667 0.422644
2 Ti 0.333333 0.666667 0.077356
3 Ti 0.666667 0.333333 0.922644
4 Cd 0.666667 0.333333 0.25
5 Cd 0.333333 0.666667 0.75
6 C 0 0 0.5
7 C 0 0 0 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Ti2CdC
_symmetry_space_group_name_H-M 'P6_3/mmc'
_cell_length_a 3.10342732
_cell_length_b 3.10342742573
_cell_length_c 14.56915942
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 119.999998873
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 194
_chemical_formula_structural Ti2CdC
_chemical_formula_sum 'Ti4 Cd2 C2'
_cell_volume 121.520152227
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Ti Ti1 1 0.666667 0.333333 0.577356 0 . 1
Ti Ti2 1 0.333333 0.666667 0.422644 0 . 1
Ti Ti3 1 0.333333 0.666667 0.077356 0 . 1
Ti Ti4 1 0.666667 0.333333 0.922644 0 . 1
Cd Cd5 1 0.666667 0.333333 0.250000 0 . 1
Cd Cd6 1 0.333333 0.666667 0.750000 0 . 1
C C7 1 0.000000 0.000000 0.500000 0 . 1
C C8 1 0.000000 0.000000 0.000000 0 . 1
| Ti4 Cd2 C2
1.0
3.103427 0.000000 0.000000
-1.551714 2.687647 0.000000
0.000000 0.000000 14.569159
Ti Cd C
4 2 2
direct
0.666667 0.333333 0.577356 Ti
0.333333 0.666667 0.422644 Ti
0.333333 0.666667 0.077356 Ti
0.666667 0.333333 0.922644 Ti
0.666667 0.333333 0.250000 Cd
0.333333 0.666667 0.750000 Cd
0.000000 0.000000 0.500000 C
0.000000 0.000000 0.000000 C | 2.229538 | 43.697362 | 53.329789 | 62.962216 | 110.397752 | 111.788114 | 113.178476 | 0.294196 | [[ 4.45688328e-03 -1.13645816e-03 -7.48837850e-04 0.00000000e+00
0.00000000e+00 5.57470223e-06]
[-1.13645816e-03 4.43513360e-03 -7.53740174e-04 0.00000000e+00
0.00000000e+00 -4.10641651e-06]
[-7.48837850e-04 -7.53740174e-04 5.44421097e-03 0.00000000e+00
0.00000000e+00 -3.24782459e-07]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 4.21567178e-02
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
3.79784055e-02 0.00000000e+00]
[ 5.57470223e-06 -4.10641651e-06 -3.24782459e-07 0.00000000e+00
0.00000000e+00 1.16545745e-02]] | [[ 2.50077240e+02 7.16103645e+01 4.43118172e+01 0.00000000e+00
0.00000000e+00 -9.31524750e-02]
[ 7.16103645e+01 2.51411220e+02 4.46572162e+01 0.00000000e+00
0.00000000e+00 5.55744533e-02]
[ 4.43118172e+01 4.46572162e+01 1.95959031e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 2.37210118e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.63307526e+01 0.00000000e+00]
[-9.31524750e-02 5.55744533e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 8.58032823e+01]] | [[ 2.50077240e+02 7.16103645e+01 4.43118172e+01 0.00000000e+00
0.00000000e+00 -9.31524750e-02]
[ 7.16103645e+01 2.51411220e+02 4.46572162e+01 0.00000000e+00
0.00000000e+00 5.55744533e-02]
[ 4.43118172e+01 4.46572162e+01 1.95959031e+02 0.00000000e+00
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 2.37210118e+01
0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00
2.63307526e+01 0.00000000e+00]
[-9.31524750e-02 5.55744533e-02 0.00000000e+00 0.00000000e+00
0.00000000e+00 8.58032823e+01]] |
mp-9969 | ScSi | 8 | 63 | 145.392095 | Full Formula (Sc4 Si4)
Reduced Formula: ScSi
abc : 3.996960 9.912602 3.669639
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- --- -------- ----
0 Sc 0 0.860942 0.25
1 Sc 0 0.139058 0.75
2 Sc 0.5 0.360942 0.25
3 Sc 0.5 0.639058 0.75
4 Si 0.5 0.081183 0.25
5 Si 0.5 0.918817 0.75
6 Si 0 0.581183 0.25
7 Si 0 0.418817 0.75 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_ScSi
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 3.9969599
_cell_length_b 9.91260246
_cell_length_c 3.66963875
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 63
_chemical_formula_structural ScSi
_chemical_formula_sum 'Sc4 Si4'
_cell_volume 145.392094728
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Sc Sc1 1 0.000000 0.860942 0.250000 0 . 1
Sc Sc2 1 0.000000 0.139058 0.750000 0 . 1
Sc Sc3 1 0.500000 0.360942 0.250000 0 . 1
Sc Sc4 1 0.500000 0.639058 0.750000 0 . 1
Si Si5 1 0.500000 0.081183 0.250000 0 . 1
Si Si6 1 0.500000 0.918817 0.750000 0 . 1
Si Si7 1 0.000000 0.581183 0.250000 0 . 1
Si Si8 1 0.000000 0.418817 0.750000 0 . 1
| Sc4 Si4
1.0
3.996960 0.000000 0.000000
0.000000 9.912602 0.000000
0.000000 0.000000 3.669639
Sc Si
4 4
direct
0.000000 0.860942 0.250000 Sc
0.000000 0.139058 0.750000 Sc
0.500000 0.360942 0.250000 Sc
0.500000 0.639058 0.750000 Sc
0.500000 0.081183 0.250000 Si
0.500000 0.918817 0.750000 Si
0.000000 0.581183 0.250000 Si
0.000000 0.418817 0.750000 Si | 0.635889 | 66.067578 | 70.253182 | 74.438787 | 101.207609 | 101.326807 | 101.446005 | 0.218412 | [[ 0.00718819 -0.00098346 -0.00254295 0. 0. 0. ]
[-0.00098346 0.00447771 -0.00032923 0. 0. 0. ]
[-0.00254295 -0.00032923 0.00592605 0. 0. 0. ]
[ 0. 0. 0. 0.02134332 0. 0. ]
[ 0. 0. 0. 0. 0.00883949 0. ]
[ 0. 0. 0. 0. 0. 0.01690048]] | [[172.01931871 43.38593006 76.22622409 0. 0.
0. ]
[ 43.38593006 235.18703129 31.6835591 0. 0.
0. ]
[ 76.22622409 31.6835591 203.21626753 0. 0.
0. ]
[ 0. 0. 0. 46.85307362 0.
0. ]
[ 0. 0. 0. 0. 113.12864787
0. ]
[ 0. 0. 0. 0. 0.
59.16991226]] | [[172.01931871 43.38593006 76.22622409 0. 0.
0. ]
[ 43.38593006 235.18703129 31.6835591 0. 0.
0. ]
[ 76.22622409 31.6835591 203.21626753 0. 0.
0. ]
[ 0. 0. 0. 46.85307362 0.
0. ]
[ 0. 0. 0. 0. 113.12864787
0. ]
[ 0. 0. 0. 0. 0.
59.16991226]] |
mp-9972 | YSi | 8 | 63 | 174.123748 | Full Formula (Y4 Si4)
Reduced Formula: YSi
abc : 4.286685 10.567902 3.843684
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- --- -------- ----
0 Y 0 0.859636 0.25
1 Y 0 0.140364 0.75
2 Y 0.5 0.359636 0.25
3 Y 0.5 0.640364 0.75
4 Si 0.5 0.076077 0.25
5 Si 0.5 0.923923 0.75
6 Si 0 0.576077 0.25
7 Si 0 0.423923 0.75 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_YSi
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 4.28668531
_cell_length_b 10.56790152
_cell_length_c 3.84368375
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 63
_chemical_formula_structural YSi
_chemical_formula_sum 'Y4 Si4'
_cell_volume 174.123748447
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Y Y1 1 0.000000 0.859636 0.250000 0 . 1
Y Y2 1 0.000000 0.140364 0.750000 0 . 1
Y Y3 1 0.500000 0.359636 0.250000 0 . 1
Y Y4 1 0.500000 0.640364 0.750000 0 . 1
Si Si5 1 0.500000 0.076077 0.250000 0 . 1
Si Si6 1 0.500000 0.923923 0.750000 0 . 1
Si Si7 1 0.000000 0.576077 0.250000 0 . 1
Si Si8 1 0.000000 0.423923 0.750000 0 . 1
| Y4 Si4
1.0
4.286685 0.000000 0.000000
0.000000 10.567902 0.000000
0.000000 0.000000 3.843684
Y Si
4 4
direct
0.000000 0.859636 0.250000 Y
0.000000 0.140364 0.750000 Y
0.500000 0.359636 0.250000 Y
0.500000 0.640364 0.750000 Y
0.500000 0.076077 0.250000 Si
0.500000 0.923923 0.750000 Si
0.000000 0.576077 0.250000 Si
0.000000 0.423923 0.750000 Si | 0.454691 | 62.326766 | 65.160458 | 67.994149 | 89.416354 | 89.418161 | 89.419968 | 0.20685 | [[ 0.00774906 -0.00129358 -0.00271813 0. 0. 0. ]
[-0.00129358 0.00534239 -0.00028792 0. 0. 0. ]
[-0.00271813 -0.00028792 0.00669146 0. 0. 0. ]
[ 0. 0. 0. 0.02100174 0. 0. ]
[ 0. 0. 0. 0. 0.00998069 0. ]
[ 0. 0. 0. 0. 0. 0.01712986]] | [[159.44792355 42.19645555 66.58486073 0. 0.
0. ]
[ 42.19645555 198.78407452 25.69395932 0. 0.
0. ]
[ 66.58486073 25.69395932 177.59716686 0. 0.
0. ]
[ 0. 0. 0. 47.61510414 0.
0. ]
[ 0. 0. 0. 0. 100.19343084
0. ]
[ 0. 0. 0. 0. 0.
58.37758219]] | [[159.44792355 42.19645555 66.58486073 0. 0.
0. ]
[ 42.19645555 198.78407452 25.69395932 0. 0.
0. ]
[ 66.58486073 25.69395932 177.59716686 0. 0.
0. ]
[ 0. 0. 0. 47.61510414 0.
0. ]
[ 0. 0. 0. 0. 100.19343084
0. ]
[ 0. 0. 0. 0. 0.
58.37758219]] |
mp-998 | Al2Cu | 12 | 140 | 179.147816 | Full Formula (Al8 Cu4)
Reduced Formula: Al2Cu
abc : 6.070982 6.070982 4.860641
angles: 90.000000 90.000000 90.000000
Sites (12)
# SP a b c
--- ---- -------- -------- ----
0 Al 0.841768 0.341768 0
1 Al 0.658232 0.841768 0
2 Al 0.841768 0.658232 0.5
3 Al 0.658232 0.158232 0.5
4 Al 0.341768 0.841768 0.5
5 Al 0.158232 0.341768 0.5
6 Al 0.341768 0.158232 0
7 Al 0.158232 0.658232 0
8 Cu 0 0 0.25
9 Cu 0 0 0.75
10 Cu 0.5 0.5 0.75
11 Cu 0.5 0.5 0.25 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_Al2Cu
_symmetry_space_group_name_H-M I4/mcm
_cell_length_a 6.07098246
_cell_length_b 6.07098246
_cell_length_c 4.86064117
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 140
_chemical_formula_structural Al2Cu
_chemical_formula_sum 'Al8 Cu4'
_cell_volume 179.147815716
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Al Al1 1 0.841768 0.341768 0.000000 0 . 1
Al Al2 1 0.658232 0.841768 0.000000 0 . 1
Al Al3 1 0.841768 0.658232 0.500000 0 . 1
Al Al4 1 0.658232 0.158232 0.500000 0 . 1
Al Al5 1 0.341768 0.841768 0.500000 0 . 1
Al Al6 1 0.158232 0.341768 0.500000 0 . 1
Al Al7 1 0.341768 0.158232 0.000000 0 . 1
Al Al8 1 0.158232 0.658232 0.000000 0 . 1
Cu Cu9 1 0.000000 0.000000 0.250000 0 . 1
Cu Cu10 1 0.000000 0.000000 0.750000 0 . 1
Cu Cu11 1 0.500000 0.500000 0.750000 0 . 1
Cu Cu12 1 0.500000 0.500000 0.250000 0 . 1
| Al8 Cu4
1.0
6.070982 0.000000 0.000000
0.000000 6.070982 0.000000
0.000000 0.000000 4.860641
Al Cu
8 4
direct
0.841768 0.341768 0.000000 Al
0.658232 0.841768 0.000000 Al
0.841768 0.658232 0.500000 Al
0.658232 0.158232 0.500000 Al
0.341768 0.841768 0.500000 Al
0.158232 0.341768 0.500000 Al
0.341768 0.158232 0.000000 Al
0.158232 0.658232 0.000000 Al
0.000000 0.000000 0.250000 Cu
0.000000 0.000000 0.750000 Cu
0.500000 0.500000 0.750000 Cu
0.500000 0.500000 0.250000 Cu | 0.735449 | 37.457129 | 40.211802 | 42.966475 | 99.383115 | 99.384565 | 99.386015 | 0.321738 | [[ 7.45683916e-03 -2.59206108e-03 -1.50035821e-03 1.82284557e-05
2.23090679e-05 1.71658608e-07]
[-2.59206108e-03 7.45684948e-03 -1.50035346e-03 1.96832326e-05
1.97399530e-05 1.66418191e-07]
[-1.50035821e-03 -1.50035346e-03 6.33392825e-03 2.40488033e-05
2.40903074e-05 2.03207267e-07]
[ 1.82284557e-05 1.96832326e-05 2.40488033e-05 3.87891026e-02
1.62796908e-04 1.59269884e-04]
[ 2.23090679e-05 1.97399530e-05 2.40903074e-05 1.62796908e-04
3.88276489e-02 1.69740494e-04]
[ 1.71658608e-07 1.66418191e-07 2.03207267e-07 1.59269884e-04
1.69740494e-04 2.00820022e-02]] | [[ 1.70125103e+02 7.06116049e+01 5.70260068e+01 -1.50428207e-01
-1.68397707e-01 0.00000000e+00]
[ 7.06116049e+01 1.70124761e+02 5.70258406e+01 -1.54187865e-01
-1.61797142e-01 0.00000000e+00]
[ 5.70260068e+01 5.70258406e+01 1.84897369e+02 -1.69632580e-01
-1.75764010e-01 0.00000000e+00]
[-1.50428207e-01 -1.54187865e-01 -1.69632580e-01 2.57819754e+01
-1.06938900e-01 -2.03568070e-01]
[-1.68397707e-01 -1.61797142e-01 -1.75764010e-01 -1.06938900e-01
2.57565274e+01 -2.16850987e-01]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 -2.03568070e-01
-2.16850987e-01 4.97992791e+01]] | [[ 1.70125103e+02 7.06116049e+01 5.70260068e+01 -1.50428207e-01
-1.68397707e-01 0.00000000e+00]
[ 7.06116049e+01 1.70124761e+02 5.70258406e+01 -1.54187865e-01
-1.61797142e-01 0.00000000e+00]
[ 5.70260068e+01 5.70258406e+01 1.84897369e+02 -1.69632580e-01
-1.75764010e-01 0.00000000e+00]
[-1.50428207e-01 -1.54187865e-01 -1.69632580e-01 2.57819754e+01
-1.06938900e-01 -2.03568070e-01]
[-1.68397707e-01 -1.61797142e-01 -1.75764010e-01 -1.06938900e-01
2.57565274e+01 -2.16850987e-01]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00 -2.03568070e-01
-2.16850987e-01 4.97992791e+01]] |
mp-21855 | VCu3Se4 | 8 | 215 | 180.206796 | Full Formula (V1 Cu3 Se4)
Reduced Formula: VCu3Se4
abc : 5.648378 5.648378 5.648378
angles: 90.000000 90.000000 90.000000
Sites (8)
# SP a b c
--- ---- -------- -------- --------
0 V 0 0 0
1 Cu 0 0.5 0
2 Cu 0 0 0.5
3 Cu 0.5 0 0
4 Se 0.242028 0.242028 0.242028
5 Se 0.757972 0.757972 0.242028
6 Se 0.242028 0.757972 0.757972
7 Se 0.757972 0.242028 0.757972 | #\#CIF1.1
##########################################################################
# Crystallographic Information Format file
# Produced by PyCifRW module
#
# This is a CIF file. CIF has been adopted by the International
# Union of Crystallography as the standard for data archiving and
# transmission.
#
# For information on this file format, follow the CIF links at
# http://www.iucr.org
##########################################################################
data_VCu3Se4
_symmetry_space_group_name_H-M P-43m
_cell_length_a 5.6483776
_cell_length_b 5.6483776
_cell_length_c 5.6483776
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_chemical_name_systematic 'Generated by pymatgen'
_symmetry_Int_Tables_number 215
_chemical_formula_structural VCu3Se4
_chemical_formula_sum 'V1 Cu3 Se4'
_cell_volume 180.206796419
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
_atom_site_occupancy
V V1 1 0.000000 0.000000 0.000000 0 . 1
Cu Cu2 1 0.000000 0.500000 0.000000 0 . 1
Cu Cu3 1 0.000000 0.000000 0.500000 0 . 1
Cu Cu4 1 0.500000 0.000000 0.000000 0 . 1
Se Se5 1 0.242028 0.242028 0.242028 0 . 1
Se Se6 1 0.757972 0.757972 0.242028 0 . 1
Se Se7 1 0.242028 0.757972 0.757972 0 . 1
Se Se8 1 0.757972 0.242028 0.757972 0 . 1
| V1 Cu3 Se4
1.0
5.648378 0.000000 0.000000
0.000000 5.648378 0.000000
0.000000 0.000000 5.648378
V Cu Se
1 3 4
direct
0.000000 0.000000 0.000000 V
0.000000 0.500000 0.000000 Cu
0.000000 0.000000 0.500000 Cu
0.500000 0.000000 0.000000 Cu
0.242028 0.242028 0.242028 Se
0.757972 0.757972 0.242028 Se
0.242028 0.757972 0.757972 Se
0.757972 0.242028 0.757972 Se | 0.205718 | 20.270037 | 20.687028 | 21.104019 | 35.93866 | 35.93866 | 35.93866 | 0.258523 | [[ 0.01569163 -0.00320839 -0.0032083 0. 0. 0. ]
[-0.00320839 0.01569292 -0.00320834 0. 0. 0. ]
[-0.0032083 -0.00320834 0.0156907 0. 0. 0. ]
[ 0. 0. 0. 0.05702258 0. 0. ]
[ 0. 0. 0. 0. 0.05702596 0. ]
[ 0. 0. 0. 0. 0. 0.05702058]] | [[71.21241534 18.30120539 18.30304279 0. 0. 0. ]
[18.30120539 71.20639247 18.30194876 0. 0. 0. ]
[18.30304279 18.30194876 71.2167384 0. 0. 0. ]
[ 0. 0. 0. 17.53691137 0. 0. ]
[ 0. 0. 0. 0. 17.5358728 0. ]
[ 0. 0. 0. 0. 0. 17.53752866]] | [[71.21241534 18.30120539 18.30304279 0. 0. 0. ]
[18.30120539 71.20639247 18.30194876 0. 0. 0. ]
[18.30304279 18.30194876 71.2167384 0. 0. 0. ]
[ 0. 0. 0. 17.53691137 0. 0. ]
[ 0. 0. 0. 0. 17.5358728 0. ]
[ 0. 0. 0. 0. 0. 17.53752866]] |
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