Database stringclasses 1 value | Reduced Formula stringlengths 1 18 | CIF stringlengths 763 1.78k | Condition Vector stringlengths 199 239 |
|---|---|---|---|
Mattergen | Ca2AgIrN | data_[Ca2Ag1Ir1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ag 1.9300 1.6000 1.0867
Ir 2.2000 1.3500 0.7650
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.1179]
_cell_length_b [5.1179]
_cell_length_c [3.7931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ca2AgIrN]
_chemical_formula_sum '[Ca2 Ag1 Ir1 N1]'
_cell_volume [99.3537]
_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_occupancy
[
Ca Ca0 2 0.0000 0.5000 0.0000 1.0
Ag Ag1 1 0.5000 0.5000 0.5000 1.0
Ir Ir2 1 0.0000 0.0000 0.5000 1.0
N N3 1 0.0000 0.0000 0.0000 1.0
] | [0.381,0.39,0.273,0.693,0.675,0.261,0.56,0.474,0.193,0.802,0.533,0.607,0.632,0.894,0.941,0.626,0.862,0.936,0.823,0.994,1.0,0.54,0.443,0.342,0.207,0.186,0.185,0.167,0.155,0.122,0.108,0.102,0.09,0.082,0.08,0.076,0.074,0.074,0.057,0.047] |
Mattergen | Pr2HfScAs4 | data_[Pr2Hf1Sc1As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Hf 1.3000 1.5500 0.8500
Sc 1.3600 1.6000 0.8850
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0428]
_cell_length_b [4.0658]
_cell_length_c [7.0762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3622]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Pr2HfScAs4]
_chemical_formula_sum '[Pr2 Hf1 Sc1 As4]'
_cell_volume [191.1640]
_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_occupancy
[
Pr Pr0 1 0.0000 0.5000 0.5000 1.0
Pr Pr1 1 0.5000 0.0000 0.5000 1.0
Hf Hf2 1 0.0000 0.0000 0.0000 1.0
Sc Sc3 1 0.5000 0.5000 0.0000 1.0
As As4 2 0.2384 0.5000 0.2206 1.0
As As5 2 0.2573 0.0000 0.7791 1.0
] | [0.345,0.345,0.495,0.493,0.615,0.495,0.493,0.719,0.148,0.614,0.298,0.818,0.818,0.611,0.818,0.815,0.816,0.816,0.171,0.912,1.0,0.499,0.375,0.346,0.192,0.187,0.173,0.111,0.097,0.096,0.085,0.081,0.081,0.081,0.081,0.069,0.068,0.068,0.067,0.063] |
Mattergen | CsNi(PbCl4)2 | data_[Cs1Ni1Pb2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ni 1.9100 1.3500 0.7400
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5851]
_cell_length_b [7.2278]
_cell_length_c [8.4828]
_cell_angle_alpha [71.3659]
_cell_angle_beta [89.0532]
_cell_angle_gamma [89.9118]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsNi(PbCl4)2]
_chemical_formula_sum '[Cs1 Ni1 Pb2 Cl8]'
_cell_volume [382.5259]
_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_occupancy
[
Cs Cs0 1 0.0000 0.5000 0.5000 1.0
Ni Ni1 1 0.0000 0.0000 0.0000 1.0
Pb Pb2 2 0.4608 0.9666 0.7571 1.0
Cl Cl3 2 0.0407 0.9421 0.7243 1.0
Cl Cl4 2 0.2390 0.2335 0.9171 1.0
Cl Cl5 2 0.2390 0.7757 0.1061 1.0
Cl Cl6 2 0.4921 0.2693 0.4573 1.0
] | [0.144,0.324,0.207,0.301,0.351,0.208,0.216,0.286,0.291,0.348,0.242,0.42,0.289,0.386,0.392,0.149,0.217,0.156,0.376,0.422,1.0,0.428,0.386,0.313,0.299,0.297,0.288,0.246,0.245,0.225,0.215,0.21,0.191,0.18,0.178,0.175,0.175,0.169,0.169,0.145] |
Mattergen | SrLaGa2 | data_[Sr2La2Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.3851]
_cell_length_b [4.5706]
_cell_length_c [11.8595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [SrLaGa2]
_chemical_formula_sum '[Sr2 La2 Ga4]'
_cell_volume [237.7003]
_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_occupancy
[
Sr Sr0 2 0.5000 0.0000 0.0217 1.0
La La1 2 0.0000 0.0000 0.7423 1.0
Ga Ga2 2 0.0000 0.0000 0.4404 1.0
Ga Ga3 2 0.5000 0.0000 0.3091 1.0
] | [0.325,0.404,0.332,0.438,0.407,0.457,0.574,0.335,0.648,0.281,0.645,0.818,0.563,0.61,0.166,0.734,0.726,0.56,0.772,0.576,1.0,0.661,0.518,0.281,0.257,0.249,0.221,0.208,0.175,0.171,0.166,0.163,0.157,0.156,0.149,0.14,0.098,0.098,0.096,0.09] |
Mattergen | Rb2CdIn4Bi3 | data_[Rb2Cd1In4Bi3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [5.1997]
_cell_length_b [5.1997]
_cell_length_c [13.5546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Rb2CdIn4Bi3]
_chemical_formula_sum '[Rb2 Cd1 In4 Bi3]'
_cell_volume [366.4768]
_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_occupancy
[
Rb Rb0 2 0.0000 0.5000 0.7442 1.0
Cd Cd1 1 0.5000 0.5000 0.5000 1.0
In In2 2 0.0000 0.5000 0.3737 1.0
In In3 1 0.0000 0.0000 0.0000 1.0
In In4 1 0.5000 0.5000 0.0000 1.0
Bi Bi5 2 0.0000 0.5000 0.1277 1.0
Bi Bi6 1 0.0000 0.0000 0.5000 1.0
] | [0.307,0.383,0.4,0.29,0.203,0.486,0.698,0.416,0.551,0.145,0.731,0.576,0.641,0.849,0.525,0.923,0.239,0.437,0.601,0.411,1.0,0.948,0.946,0.782,0.427,0.393,0.376,0.355,0.339,0.332,0.284,0.279,0.249,0.186,0.184,0.155,0.138,0.132,0.128,0.11] |
Mattergen | Tm3Al8Ag3 | data_[Tm6Al16Ag6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.3904]
_cell_length_b [9.6995]
_cell_length_c [12.6694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Tm3Al8Ag3]
_chemical_formula_sum '[Tm6 Al16 Ag6]'
_cell_volume [539.5270]
_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_occupancy
[
Tm Tm0 4 0.0000 0.0000 0.2030 1.0
Tm Tm1 2 0.0000 0.0000 0.5000 1.0
Al Al2 8 0.0000 0.2841 0.3636 1.0
Al Al3 8 0.0000 0.3675 0.1588 1.0
Ag Ag4 4 0.0000 0.1969 0.0000 1.0
Ag Ag5 2 0.0000 0.5000 0.5000 1.0
] | [0.387,0.247,0.457,0.415,0.315,0.388,0.203,0.648,0.402,0.313,0.326,0.412,0.612,0.787,0.476,0.383,0.756,0.155,0.376,0.128,1.0,0.329,0.28,0.276,0.25,0.227,0.203,0.157,0.153,0.145,0.137,0.135,0.123,0.122,0.116,0.102,0.102,0.098,0.095,0.092] |
Mattergen | K2Zr(AsO3)2 | data_[K4Zr2As4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0288]
_cell_length_b [5.7901]
_cell_length_c [7.0711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6773]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Zr(AsO3)2]
_chemical_formula_sum '[K4 Zr2 As4 O12]'
_cell_volume [409.7604]
_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_occupancy
[
K K0 4 0.1755 0.0000 0.6908 1.0
Zr Zr1 2 0.0000 0.5000 0.5000 1.0
As As2 4 0.1535 0.0000 0.2134 1.0
O O3 8 0.0794 0.2369 0.3317 1.0
O O4 4 0.1834 0.5000 0.6663 1.0
] | [0.238,0.139,0.344,0.35,0.485,0.249,0.343,0.334,0.509,0.28,0.611,0.716,0.339,0.625,0.614,0.583,0.365,0.595,0.73,0.563,1.0,1.0,0.926,0.77,0.585,0.51,0.483,0.374,0.287,0.24,0.177,0.174,0.159,0.151,0.15,0.129,0.128,0.117,0.113,0.108] |
Mattergen | Na2ZnS2 | data_[Na8Zn4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9201]
_cell_length_b [7.0801]
_cell_length_c [6.9017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5776]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2ZnS2]
_chemical_formula_sum '[Na8 Zn4 S8]'
_cell_volume [435.0257]
_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_occupancy
[
Na Na0 4 0.0505 0.2360 0.5114 1.0
Na Na1 4 0.3208 0.6707 0.4483 1.0
Zn Zn2 4 0.3723 0.0950 0.3442 1.0
S S3 4 0.1460 0.5421 0.7467 1.0
S S4 4 0.4116 0.1114 0.6930 1.0
] | [0.11,0.224,0.482,0.338,0.382,0.364,0.315,0.2,0.458,0.404,0.45,0.381,0.459,0.403,0.467,0.262,0.6,0.178,0.335,0.354,1.0,0.995,0.466,0.438,0.293,0.293,0.291,0.285,0.278,0.263,0.222,0.211,0.209,0.205,0.204,0.196,0.169,0.161,0.15,0.145] |
Mattergen | Ce(ScSe2)2 | data_[Ce4Sc8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Sc 1.3600 1.6000 0.8850
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9591]
_cell_length_b [12.8579]
_cell_length_c [13.4606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ce(ScSe2)2]
_chemical_formula_sum '[Ce4 Sc8 Se16]'
_cell_volume [685.2234]
_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_occupancy
[
Ce Ce0 4 0.0000 0.3812 0.2500 1.0
Sc Sc1 8 0.0000 0.1302 0.0632 1.0
Se Se2 8 0.0000 0.2300 0.6166 1.0
Se Se3 4 0.0000 0.0534 0.2500 1.0
Se Se4 4 0.0000 0.5000 0.0000 1.0
] | [0.35,0.373,0.333,0.343,0.457,0.509,0.522,0.269,0.619,0.49,0.17,0.638,0.753,0.848,0.343,0.397,0.519,0.903,0.43,0.51,1.0,0.658,0.595,0.416,0.358,0.291,0.256,0.222,0.2,0.199,0.199,0.171,0.166,0.156,0.135,0.129,0.108,0.108,0.097,0.092] |
Mattergen | LaPdPb | data_[La3Pd3Pb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pd 2.2000 1.4000 0.8462
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.9099]
_cell_length_b [7.9099]
_cell_length_c [4.2282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [LaPdPb]
_chemical_formula_sum '[La3 Pd3 Pb3]'
_cell_volume [229.1013]
_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_occupancy
[
La La0 3 0.0000 0.4107 0.5000 1.0
Pd Pd1 2 0.3333 0.6667 0.0000 1.0
Pd Pd2 1 0.0000 0.0000 0.5000 1.0
Pb Pb3 3 0.0000 0.7476 0.0000 1.0
] | [0.344,0.374,0.385,0.454,0.701,0.624,0.438,0.475,0.662,0.587,0.905,0.789,0.233,0.806,0.144,0.595,0.787,0.646,0.532,0.737,1.0,0.778,0.638,0.377,0.335,0.325,0.282,0.267,0.168,0.118,0.105,0.095,0.085,0.084,0.08,0.079,0.07,0.07,0.068,0.067] |
Mattergen | CsSiHgTe3 | data_[Cs4Si4Hg4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Si 1.9000 1.1000 0.5400
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7569]
_cell_length_b [8.5323]
_cell_length_c [8.5111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3949]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsSiHgTe3]
_chemical_formula_sum '[Cs4 Si4 Hg4 Te12]'
_cell_volume [971.8365]
_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_occupancy
[
Cs Cs0 4 0.1604 0.5000 0.2339 1.0
Si Si1 4 0.0095 0.0000 0.8649 1.0
Hg Hg2 4 0.0000 0.2063 0.5000 1.0
Te Te3 8 0.1032 0.2490 0.8182 1.0
Te Te4 4 0.1536 0.0000 0.3408 1.0
] | [0.286,0.292,0.275,0.309,0.147,0.432,0.519,0.119,0.336,0.419,0.471,0.314,0.426,0.137,0.29,0.36,0.17,0.551,0.375,0.357,1.0,0.343,0.28,0.267,0.238,0.201,0.164,0.151,0.146,0.14,0.137,0.133,0.121,0.114,0.11,0.106,0.097,0.095,0.092,0.091] |
Mattergen | LaZn4Ru | data_[La4Zn16Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zn 1.6500 1.3500 0.8800
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.4467]
_cell_length_b [7.4467]
_cell_length_c [7.4467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LaZn4Ru]
_chemical_formula_sum '[La4 Zn16 Ru4]'
_cell_volume [412.9517]
_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_occupancy
[
La La0 4 0.2500 0.2500 0.2500 1.0
Zn Zn1 16 0.1272 0.1272 0.6272 1.0
Ru Ru2 4 0.0000 0.0000 0.0000 1.0
] | [0.446,0.378,0.723,0.723,0.467,0.797,0.677,0.95,0.964,0.909,0.23,0.266,0.596,0.839,0.613,0.853,0.853,0.544,-100,-100,1.0,0.464,0.309,0.309,0.247,0.238,0.17,0.106,0.081,0.072,0.019,0.016,0.009,0.005,0.003,0.003,0.003,0.003,-100,-100] |
Mattergen | GeCl4 | data_[Ge4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5837]
_cell_length_b [7.0282]
_cell_length_c [10.6745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8325]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GeCl4]
_chemical_formula_sum '[Ge4 Cl16]'
_cell_volume [774.1750]
_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_occupancy
[
Ge Ge0 4 0.2520 0.5730 0.6407 1.0
Cl Cl1 4 0.0950 0.0713 0.1955 1.0
Cl Cl2 4 0.1973 0.6400 0.0898 1.0
Cl Cl3 4 0.2989 0.0684 0.9801 1.0
Cl Cl4 4 0.4169 0.5709 0.7980 1.0
] | [0.184,0.191,0.192,0.277,0.169,0.204,0.231,0.493,0.169,0.282,0.299,0.239,0.319,0.314,0.536,0.54,0.484,0.541,0.236,0.316,1.0,0.961,0.838,0.802,0.801,0.742,0.609,0.483,0.478,0.425,0.415,0.385,0.332,0.306,0.232,0.229,0.229,0.226,0.204,0.199] |
Mattergen | Er2CrCo2 | data_[Er4Cr2Co4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.7530]
_cell_length_b [5.3165]
_cell_length_c [8.6881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Er2CrCo2]
_chemical_formula_sum '[Er4 Cr2 Co4]'
_cell_volume [173.3502]
_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_occupancy
[
Er Er0 4 0.0000 0.5000 0.2000 1.0
Cr Cr1 2 0.0000 0.0000 0.0000 1.0
Co Co2 4 0.0000 0.2503 0.5000 1.0
] | [0.398,0.324,0.392,0.478,0.437,0.442,0.77,0.539,0.682,0.686,0.716,0.375,0.462,0.618,0.681,0.639,0.936,0.909,0.914,0.854,1.0,0.637,0.523,0.452,0.43,0.417,0.349,0.262,0.206,0.204,0.199,0.193,0.125,0.108,0.103,0.098,0.095,0.09,0.089,0.086] |
Mattergen | SnAs3 | data_[Sn6As18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.9197]
_cell_length_b [7.9197]
_cell_length_c [11.0306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SnAs3]
_chemical_formula_sum '[Sn6 As18]'
_cell_volume [599.1661]
_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_occupancy
[
Sn Sn0 6 0.0000 0.0000 0.2618 1.0
As As1 18 0.0193 0.5097 0.7242 1.0
] | [0.341,0.509,0.467,0.624,0.837,0.546,0.269,0.776,0.71,0.913,0.724,0.583,0.942,0.551,0.249,0.969,0.426,0.925,0.23,0.771,1.0,0.343,0.333,0.171,0.137,0.104,0.099,0.093,0.091,0.088,0.072,0.066,0.053,0.045,0.039,0.036,0.035,0.035,0.035,0.034] |
Mattergen | Ag4Pt7 | data_[Ag8Pt14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.8557]
_cell_length_b [2.8057]
_cell_length_c [7.0881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6514]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ag4Pt7]
_chemical_formula_sum '[Ag8 Pt14]'
_cell_volume [361.0847]
_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_occupancy
[
Ag Ag0 4 0.1379 0.5000 0.0777 1.0
Ag Ag1 4 0.2218 0.5000 0.8121 1.0
Pt Pt2 4 0.0515 0.5000 0.3529 1.0
Pt Pt3 4 0.0807 0.0000 0.7066 1.0
Pt Pt4 4 0.1842 0.0000 0.4498 1.0
Pt Pt5 2 0.0000 0.0000 0.0000 1.0
] | [0.435,0.499,0.423,0.425,0.501,0.727,0.729,0.108,0.883,0.862,0.884,0.864,0.144,0.741,0.88,0.711,0.935,0.871,0.905,0.875,1.0,0.673,0.529,0.506,0.31,0.204,0.188,0.147,0.126,0.122,0.121,0.113,0.107,0.107,0.105,0.105,0.104,0.055,0.052,0.049] |
Mattergen | NaLi2BiBr6 | data_[Na3Li6Bi3Br18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.1720]
_cell_length_b [7.1720]
_cell_length_c [19.5544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [NaLi2BiBr6]
_chemical_formula_sum '[Na3 Li6 Bi3 Br18]'
_cell_volume [871.0852]
_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_occupancy
[
Na Na0 3 0.0000 0.0000 0.8115 1.0
Li Li1 3 0.0000 0.0000 0.0053 1.0
Li Li2 3 0.0000 0.0000 0.5181 1.0
Bi Bi3 3 0.0000 0.0000 0.3231 1.0
Br Br4 9 0.0298 0.3440 0.5846 1.0
Br Br5 9 0.0471 0.7059 0.0833 1.0
] | [0.316,0.414,0.166,0.188,0.486,0.545,0.257,0.335,0.151,0.589,0.429,0.823,0.653,0.38,0.475,0.845,0.439,0.299,0.789,0.304,1.0,0.522,0.411,0.372,0.341,0.225,0.224,0.206,0.161,0.136,0.124,0.114,0.113,0.109,0.106,0.105,0.099,0.088,0.083,0.083] |
Mattergen | Pr6Sm3Y2Er | data_[Pr12Sm6Y4Er2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sm 1.1700 1.8500 1.2290
Y 1.2200 1.8000 1.0400
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.3641]
_cell_length_b [10.9771]
_cell_length_c [11.9425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9459]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6Sm3Y2Er]
_chemical_formula_sum '[Pr12 Sm6 Y4 Er2]'
_cell_volume [821.7559]
_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_occupancy
[
Pr Pr0 8 0.2490 0.1661 0.2475 1.0
Pr Pr1 4 0.2494 0.0000 0.7524 1.0
Sm Sm2 4 0.0000 0.1666 0.5000 1.0
Sm Sm3 2 0.0000 0.5000 0.5000 1.0
Y Y4 4 0.0000 0.3333 0.0000 1.0
Er Er5 2 0.0000 0.0000 0.0000 1.0
] | [0.332,0.388,0.332,0.338,0.385,0.552,0.559,0.658,0.658,0.661,0.661,0.667,0.69,0.554,0.561,0.818,0.655,0.665,0.69,0.897,1.0,0.664,0.5,0.479,0.337,0.244,0.234,0.143,0.143,0.141,0.141,0.137,0.124,0.121,0.116,0.075,0.073,0.069,0.062,0.059] |
Mattergen | RbTaTlBr6 | data_[Rb2Ta2Tl2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ta 1.5000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [7.9856]
_cell_length_b [7.9856]
_cell_length_c [13.4155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [RbTaTlBr6]
_chemical_formula_sum '[Rb2 Ta2 Tl2 Br12]'
_cell_volume [740.8981]
_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_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.0000 1.0
Ta Ta1 2 0.3333 0.6667 0.2500 1.0
Tl Tl2 2 0.3333 0.6667 0.7500 1.0
Br Br3 12 0.0669 0.4042 0.1382 1.0
] | [0.388,0.289,0.205,0.147,0.434,0.142,0.41,0.593,0.247,0.323,0.517,0.389,0.46,0.549,0.444,0.6,0.77,0.683,0.757,0.16,1.0,0.967,0.943,0.548,0.438,0.38,0.375,0.27,0.264,0.256,0.253,0.173,0.163,0.152,0.15,0.148,0.139,0.129,0.111,0.104] |
Mattergen | KRb2BiO4 | data_[K4Rb8Bi4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.1153]
_cell_length_b [7.6063]
_cell_length_c [11.5349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [KRb2BiO4]
_chemical_formula_sum '[K4 Rb8 Bi4 O16]'
_cell_volume [624.2874]
_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_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.0000 1.0
K K1 4 0.0000 0.0000 0.5000 1.0
Rb Rb2 4 0.2500 0.2500 0.2500 1.0
Bi Bi3 4 0.2500 0.2500 0.7500 1.0
O O4 8 0.0000 0.0520 0.7496 1.0
O O5 8 0.2431 0.2500 0.5709 1.0
] | [0.312,0.384,0.328,0.155,0.523,0.345,0.171,0.636,0.662,0.593,0.32,0.603,0.422,0.531,0.835,0.646,0.26,0.68,0.571,0.838,1.0,0.979,0.852,0.765,0.673,0.566,0.453,0.308,0.254,0.216,0.204,0.2,0.196,0.176,0.168,0.166,0.164,0.156,0.154,0.153] |
Mattergen | RbHgGeIr | data_[Rb2Hg2Ge2Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hg 2.0000 1.5000 1.2450
Ge 2.0100 1.2500 0.7700
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.2492]
_cell_length_b [4.2492]
_cell_length_c [12.9831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [RbHgGeIr]
_chemical_formula_sum '[Rb2 Hg2 Ge2 Ir2]'
_cell_volume [234.4201]
_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_occupancy
[
Rb Rb0 2 0.0000 0.5000 0.2450 1.0
Hg Hg1 2 0.0000 0.0000 0.5000 1.0
Ge Ge2 2 0.0000 0.5000 0.9020 1.0
Ir Ir3 2 0.0000 0.0000 0.0000 1.0
] | [0.152,0.365,0.579,0.473,0.455,0.305,0.571,0.499,0.797,0.944,0.327,0.33,0.076,0.686,0.816,0.853,0.765,0.706,0.986,0.584,1.0,0.97,0.38,0.358,0.348,0.327,0.238,0.221,0.209,0.193,0.162,0.157,0.143,0.119,0.115,0.114,0.1,0.08,0.074,0.062] |
Mattergen | RbLaAu2 | data_[Rb1La1Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
La 1.1000 1.9500 1.1720
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9262]
_cell_length_b [3.9262]
_cell_length_c [8.3591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [RbLaAu2]
_chemical_formula_sum '[Rb1 La1 Au2]'
_cell_volume [128.8571]
_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_occupancy
[
Rb Rb0 1 0.5000 0.5000 0.5000 1.0
La La1 1 0.5000 0.5000 0.0000 1.0
Au Au2 2 0.0000 0.0000 0.1812 1.0
] | [0.347,0.358,0.118,0.441,0.632,0.514,0.695,0.513,0.378,0.252,0.853,0.357,0.85,0.278,0.549,0.75,0.638,0.95,0.847,0.724,1.0,0.766,0.593,0.428,0.368,0.283,0.228,0.164,0.161,0.135,0.129,0.111,0.107,0.1,0.098,0.092,0.086,0.083,0.079,0.078] |
Mattergen | Rb2BaAgI5 | data_[Rb8Ba4Ag4I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ba 0.8900 2.1500 1.4900
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.0003]
_cell_length_b [21.8127]
_cell_length_c [15.7058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Rb2BaAgI5]
_chemical_formula_sum '[Rb8 Ba4 Ag4 I20]'
_cell_volume [1713.0145]
_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_occupancy
[
Rb Rb0 4 0.0000 0.1120 0.6874 1.0
Rb Rb1 4 0.0000 0.1140 0.3441 1.0
Ba Ba2 4 0.0000 0.1928 0.0297 1.0
Ag Ag3 4 0.0000 0.4450 0.4204 1.0
I I4 4 0.0000 0.0336 0.0113 1.0
I I5 4 0.0000 0.2969 0.6830 1.0
I I6 4 0.0000 0.3121 0.3730 1.0
I I7 4 0.0000 0.3498 0.0156 1.0
I I8 4 0.0000 0.4965 0.7596 1.0
] | [0.277,0.279,0.327,0.399,0.493,0.457,0.262,0.434,0.238,0.301,0.498,0.271,0.454,0.11,0.381,0.424,0.647,0.396,0.125,0.272,1.0,0.444,0.437,0.285,0.189,0.177,0.156,0.122,0.119,0.113,0.104,0.101,0.101,0.099,0.093,0.093,0.092,0.091,0.087,0.072] |
Mattergen | Cs4Ag3PbCl12 | data_[Cs8Ag6Pb2Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ag 1.9300 1.6000 1.0867
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [10.6581]
_cell_length_b [10.6581]
_cell_length_c [10.6581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Cs4Ag3PbCl12]
_chemical_formula_sum '[Cs8 Ag6 Pb2 Cl24]'
_cell_volume [1210.7237]
_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_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1.0
Ag Ag1 6 0.0000 0.0000 0.5000 1.0
Pb Pb2 2 0.0000 0.0000 0.0000 1.0
Cl Cl3 12 0.0000 0.0000 0.2536 1.0
Cl Cl4 12 0.0000 0.2500 0.5000 1.0
] | [0.262,0.374,0.461,0.537,0.728,0.605,0.896,0.668,0.841,0.841,0.322,0.95,0.786,0.185,0.13,0.637,0.227,0.349,0.419,0.294,1.0,0.542,0.461,0.37,0.24,0.209,0.161,0.124,0.119,0.119,0.084,0.06,0.057,0.042,0.039,0.028,0.024,0.021,0.02,0.016] |
Mattergen | Al3Ag4 | data_[Al6Ag8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.1685]
_cell_length_b [2.9763]
_cell_length_c [7.1763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al3Ag4]
_chemical_formula_sum '[Al6 Ag8]'
_cell_volume [239.1320]
_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_occupancy
[
Al Al0 4 0.0783 0.5000 0.7208 1.0
Al Al1 2 0.0000 0.0000 0.0000 1.0
Ag Ag2 4 0.1314 0.0000 0.4295 1.0
Ag Ag3 4 0.2088 0.5000 0.1409 1.0
] | [0.419,0.486,0.418,0.44,0.176,0.273,0.506,0.363,0.707,0.365,0.737,0.836,0.847,0.85,0.693,0.567,0.875,0.72,0.895,0.438,1.0,0.659,0.512,0.425,0.369,0.281,0.266,0.241,0.193,0.181,0.157,0.124,0.12,0.114,0.11,0.108,0.102,0.095,0.094,0.094] |
Mattergen | Lu3(Al2Sn)2 | data_[Lu3Al4Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Al 1.6100 1.2500 0.6750
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.3050]
_cell_length_b [7.3050]
_cell_length_c [4.2559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Lu3(Al2Sn)2]
_chemical_formula_sum '[Lu3 Al4 Sn2]'
_cell_volume [196.6775]
_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_occupancy
[
Lu Lu0 3 0.0000 0.3891 0.0000 1.0
Al Al1 3 0.0000 0.7622 0.5000 1.0
Al Al2 1 0.0000 0.0000 0.0000 1.0
Sn Sn3 2 0.3333 0.6667 0.5000 1.0
] | [0.359,0.393,0.271,0.477,0.156,0.688,0.418,0.472,0.759,0.631,0.579,0.482,0.771,0.792,0.551,0.608,0.645,0.799,0.877,0.232,1.0,0.348,0.313,0.242,0.215,0.166,0.16,0.158,0.127,0.124,0.124,0.118,0.106,0.105,0.095,0.094,0.092,0.088,0.076,0.063] |
Mattergen | LiTbSbRh | data_[Li4Tb4Sb4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tb 1.1000 1.7500 0.9815
Sb 2.0500 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6648]
_cell_length_b [6.6648]
_cell_length_c [6.6648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiTbSbRh]
_chemical_formula_sum '[Li4 Tb4 Sb4 Rh4]'
_cell_volume [296.0500]
_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_occupancy
[
Li Li0 4 0.2500 0.2500 0.7500 1.0
Tb Tb1 4 0.0000 0.0000 0.0000 1.0
Sb Sb2 4 0.0000 0.0000 0.5000 1.0
Rh Rh3 4 0.2500 0.2500 0.2500 1.0
] | [0.424,0.767,0.297,0.257,0.612,0.908,0.501,0.692,0.525,0.977,0.977,0.673,0.96,0.821,0.821,-100,-100,-100,-100,-100,1.0,0.345,0.235,0.188,0.171,0.109,0.094,0.089,0.068,0.045,0.045,0.039,0.029,0.028,0.028,-100,-100,-100,-100,-100] |
Mattergen | Na3Sc2InS6 | data_[Na6Sc4In2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.5871]
_cell_length_b [11.4085]
_cell_length_c [7.0229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na3Sc2InS6]
_chemical_formula_sum '[Na6 Sc4 In2 S12]'
_cell_volume [501.2705]
_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_occupancy
[
Na Na0 4 0.0000 0.1647 0.5000 1.0
Na Na1 2 0.0000 0.5000 0.5000 1.0
Sc Sc2 4 0.0000 0.3331 0.0000 1.0
In In3 2 0.0000 0.0000 0.0000 1.0
S S4 8 0.2422 0.1694 0.2179 1.0
S S5 4 0.2336 0.5000 0.2178 1.0
] | [0.362,0.147,0.362,0.506,0.532,0.506,0.532,0.656,0.18,0.465,0.305,0.758,0.199,0.656,0.612,0.228,0.881,0.881,0.881,0.173,1.0,0.631,0.5,0.332,0.319,0.166,0.159,0.156,0.108,0.106,0.1,0.091,0.087,0.078,0.078,0.066,0.064,0.064,0.064,0.058] |
Mattergen | Tb2CdSn | data_[Tb8Cd4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cd 1.6900 1.5500 1.0900
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.5111]
_cell_length_b [7.5111]
_cell_length_c [7.5111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Tb2CdSn]
_chemical_formula_sum '[Tb8 Cd4 Sn4]'
_cell_volume [423.7466]
_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_occupancy
[
Tb Tb0 8 0.2500 0.2500 0.2500 1.0
Cd Cd1 4 0.0000 0.0000 0.0000 1.0
Sn Sn2 4 0.0000 0.0000 0.5000 1.0
] | [0.375,0.671,0.539,0.899,0.789,0.263,0.607,0.463,0.845,0.845,0.954,0.831,0.716,0.716,0.442,0.591,0.228,0.94,-100,-100,1.0,0.375,0.181,0.164,0.116,0.025,0.011,0.008,0.005,0.005,0.003,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-100,-100] |
Mattergen | Tl3Te4 | data_[Tl6Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.6862]
_cell_length_b [4.6985]
_cell_length_c [12.9559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3773]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3Te4]
_chemical_formula_sum '[Tl6 Te8]'
_cell_volume [514.4057]
_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_occupancy
[
Tl Tl0 4 0.0637 0.5000 0.7272 1.0
Tl Tl1 2 0.0000 0.0000 0.0000 1.0
Te Te2 4 0.1271 0.0000 0.4531 1.0
Te Te3 4 0.2168 0.5000 0.1563 1.0
] | [0.302,0.291,0.405,0.442,0.426,0.522,0.438,0.272,0.501,0.624,0.674,0.697,0.315,0.748,0.657,0.714,0.756,0.518,0.563,0.725,1.0,0.481,0.446,0.279,0.208,0.2,0.175,0.132,0.128,0.126,0.107,0.096,0.079,0.078,0.077,0.075,0.072,0.07,0.058,0.054] |
Mattergen | BeCoMo | data_[Be6Co6Mo6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Co 1.8800 1.3500 0.7683
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.0235]
_cell_length_b [3.2339]
_cell_length_c [10.2839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5808]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BeCoMo]
_chemical_formula_sum '[Be6 Co6 Mo6]'
_cell_volume [200.3147]
_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_occupancy
[
Be Be0 2 0.2343 0.2500 0.9193 1.0
Be Be1 2 0.2348 0.7500 0.5857 1.0
Be Be2 2 0.2762 0.2500 0.2504 1.0
Co Co3 2 0.0089 0.2500 0.0948 1.0
Co Co4 2 0.1413 0.2500 0.4553 1.0
Co Co5 2 0.3571 0.7500 0.7957 1.0
Mo Mo6 2 0.0245 0.2500 0.7108 1.0
Mo Mo7 2 0.3529 0.7500 0.0773 1.0
Mo Mo8 2 0.4703 0.7500 0.3876 1.0
] | [0.457,0.459,0.455,0.498,0.633,0.33,0.501,0.52,0.335,0.332,0.513,0.496,0.362,0.363,0.445,0.513,0.511,0.421,0.363,0.322,1.0,0.937,0.748,0.472,0.408,0.341,0.339,0.316,0.27,0.265,0.263,0.242,0.208,0.208,0.2,0.192,0.183,0.182,0.18,0.175] |
Mattergen | NaLi2InHg4 | data_[Na3Li6In3Hg12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.0211]
_cell_length_b [5.0211]
_cell_length_c [24.9104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaLi2InHg4]
_chemical_formula_sum '[Na3 Li6 In3 Hg12]'
_cell_volume [543.8953]
_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_occupancy
[
Na Na0 3 0.0000 0.0000 0.0000 1.0
Li Li1 6 0.0000 0.0000 0.2462 1.0
In In2 3 -0.0000 -0.0000 0.5000 1.0
Hg Hg3 6 0.0000 0.0000 0.1213 1.0
Hg Hg4 6 0.0000 0.0000 0.3716 1.0
] | [0.278,0.397,0.394,0.712,0.569,0.49,0.645,0.64,0.714,0.705,0.962,0.956,0.842,0.834,0.903,0.899,0.484,0.241,0.302,0.361,1.0,0.885,0.882,0.32,0.312,0.231,0.21,0.198,0.163,0.151,0.147,0.136,0.102,0.094,0.085,0.079,0.074,0.062,0.047,0.042] |
Mattergen | ZnAgBiCl6 | data_[Zn2Ag2Bi2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [6.6826]
_cell_length_b [6.6826]
_cell_length_c [12.1838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [ZnAgBiCl6]
_chemical_formula_sum '[Zn2 Ag2 Bi2 Cl12]'
_cell_volume [471.1999]
_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_occupancy
[
Zn Zn0 2 0.3333 0.6667 0.2500 1.0
Ag Ag1 2 0.0000 0.0000 0.0000 1.0
Bi Bi2 2 0.3333 0.6667 0.7500 1.0
Cl Cl3 12 0.0276 0.3635 0.1300 1.0
] | [0.235,0.445,0.339,0.296,0.523,0.489,0.381,0.188,0.162,0.706,0.919,0.298,0.892,0.662,0.527,0.353,0.693,0.466,0.586,0.614,1.0,0.733,0.372,0.355,0.312,0.298,0.292,0.248,0.191,0.175,0.159,0.145,0.124,0.12,0.115,0.112,0.104,0.095,0.084,0.076] |
Mattergen | Na3HoF7 | data_[Na6Ho2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ho 1.2300 1.7500 1.0410
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.2484]
_cell_length_b [7.9889]
_cell_length_c [6.2928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.2527]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Na3HoF7]
_chemical_formula_sum '[Na6 Ho2 F14]'
_cell_volume [316.4720]
_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_occupancy
[
Na Na0 4 0.4947 0.2774 0.4870 1.0
Na Na1 2 0.4922 0.0000 0.9237 1.0
Ho Ho2 2 0.0568 0.0000 0.0479 1.0
F F3 4 0.1094 0.2642 0.2152 1.0
F F4 4 0.3543 0.2957 0.7302 1.0
F F5 2 0.1687 0.0000 0.8138 1.0
F F6 2 0.3564 0.5000 0.1590 1.0
F F7 2 0.3841 0.0000 0.4408 1.0
] | [0.199,0.201,0.323,0.239,0.205,0.319,0.354,0.315,0.399,0.552,0.548,0.505,0.247,0.506,0.488,0.346,0.408,0.407,0.597,0.502,1.0,0.71,0.596,0.383,0.352,0.339,0.256,0.252,0.222,0.203,0.195,0.194,0.188,0.184,0.179,0.169,0.158,0.137,0.132,0.12] |
Mattergen | Tb3HoBi4 | data_[Tb6Ho2Bi8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ho 1.2300 1.7500 1.0410
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [8.9672]
_cell_length_b [12.6603]
_cell_length_c [4.4960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Tb3HoBi4]
_chemical_formula_sum '[Tb6 Ho2 Bi8]'
_cell_volume [510.4234]
_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_occupancy
[
Tb Tb0 4 0.2500 0.2500 0.0000 1.0
Tb Tb1 2 0.0000 0.5000 0.5000 1.0
Ho Ho2 2 0.0000 0.0000 0.5000 1.0
Bi Bi3 4 0.0000 0.2493 0.5000 1.0
Bi Bi4 4 0.2486 0.0000 0.0000 1.0
] | [0.312,0.447,0.313,0.553,0.554,0.446,0.447,0.731,0.733,0.811,0.812,0.646,0.73,0.732,0.966,0.813,0.813,0.648,0.962,0.966,1.0,0.779,0.496,0.213,0.212,0.197,0.195,0.187,0.186,0.14,0.139,0.135,0.094,0.093,0.092,0.069,0.069,0.067,0.023,0.023] |
Mattergen | NdMgAg2 | data_[Nd4Mg4Ag8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mg 1.3100 1.5000 0.8600
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.1619]
_cell_length_b [7.1619]
_cell_length_c [7.1619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NdMgAg2]
_chemical_formula_sum '[Nd4 Mg4 Ag8]'
_cell_volume [367.3500]
_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_occupancy
[
Nd Nd0 4 0.0000 0.0000 0.0000 1.0
Mg Mg1 4 0.0000 0.0000 0.5000 1.0
Ag Ag2 8 0.2500 0.2500 0.2500 1.0
] | [0.394,0.707,0.239,0.567,0.953,0.465,0.834,0.622,0.756,0.756,0.879,0.276,0.998,0.639,0.487,0.894,0.894,-100,-100,-100,1.0,0.345,0.212,0.172,0.151,0.114,0.106,0.049,0.036,0.036,0.036,0.025,0.014,0.007,0.007,0.003,0.003,-100,-100,-100] |
Mattergen | K2Er(OsO4)3 | data_[K6Er3Os9O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.3419]
_cell_length_b [7.3419]
_cell_length_c [18.3553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K2Er(OsO4)3]
_chemical_formula_sum '[K6 Er3 Os9 O36]'
_cell_volume [856.8611]
_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_occupancy
[
K K0 6 0.0000 0.0000 0.3673 1.0
Er Er1 3 0.0000 0.0000 0.0000 1.0
Os Os2 9 0.0000 0.5000 0.5000 1.0
O O3 18 0.0396 0.5198 0.6007 1.0
O O4 18 0.0798 0.5399 0.8433 1.0
] | [0.164,0.33,0.315,0.161,0.317,0.324,0.552,0.381,0.312,0.544,0.652,0.503,0.655,0.645,0.419,0.501,0.896,0.772,0.911,0.569,1.0,0.814,0.657,0.462,0.415,0.327,0.323,0.287,0.277,0.275,0.251,0.206,0.132,0.125,0.106,0.102,0.101,0.096,0.092,0.092] |
Mattergen | ZnAg2 | data_[Zn2Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [2.9055]
_cell_length_b [2.9055]
_cell_length_c [12.0407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [ZnAg2]
_chemical_formula_sum '[Zn2 Ag4]'
_cell_volume [101.6469]
_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_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.0000 1.0
Ag Ag1 4 0.0000 0.0000 0.3403 1.0
] | [0.425,0.49,0.857,0.722,0.502,0.712,0.875,0.91,0.352,0.33,0.698,0.6,0.163,0.802,0.814,0.885,0.519,0.876,0.735,0.685,1.0,0.334,0.233,0.187,0.147,0.103,0.099,0.096,0.047,0.031,0.022,0.021,0.017,0.009,0.008,0.004,0.003,0.001,0.001,0.001] |
Mattergen | LiAl2Zn | data_[Li2Al4Zn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.6590]
_cell_length_b [5.6763]
_cell_length_c [4.8358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1264]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiAl2Zn]
_chemical_formula_sum '[Li2 Al4 Zn2]'
_cell_volume [128.5869]
_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_occupancy
[
Li Li0 2 0.0000 0.0006 0.5000 1.0
Al Al1 2 0.0000 0.4989 0.5000 1.0
Al Al2 2 0.0000 0.7517 0.0000 1.0
Zn Zn3 2 0.0000 0.2488 0.0000 1.0
] | [0.432,0.503,0.247,0.427,0.439,0.274,0.278,0.503,0.35,0.351,0.725,0.742,0.447,0.456,0.561,0.874,0.876,0.882,0.884,0.89,1.0,0.641,0.556,0.518,0.477,0.473,0.462,0.319,0.231,0.229,0.207,0.192,0.133,0.124,0.118,0.117,0.117,0.115,0.114,0.112] |
Mattergen | CaTb3N4 | data_[Ca1Tb3N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tb 1.1000 1.7500 0.9815
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.9403]
_cell_length_b [4.9403]
_cell_length_c [4.9403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CaTb3N4]
_chemical_formula_sum '[Ca1 Tb3 N4]'
_cell_volume [120.5775]
_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_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1.0
Tb Tb1 3 0.0000 0.5000 0.5000 1.0
N N2 3 0.0000 0.0000 0.5000 1.0
N N3 1 0.5000 0.5000 0.5000 1.0
] | [0.348,0.404,0.582,0.693,0.983,0.952,0.199,0.727,0.283,0.454,0.858,0.499,0.62,0.62,0.794,0.657,0.89,0.89,0.761,0.921,1.0,0.775,0.527,0.445,0.235,0.19,0.177,0.175,0.157,0.094,0.081,0.072,0.049,0.049,0.038,0.033,0.029,0.029,0.022,0.02] |
Mattergen | BaNa3Tl7 | data_[Ba2Na6Tl14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0473]
_cell_length_b [9.3941]
_cell_length_c [7.1586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1391]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaNa3Tl7]
_chemical_formula_sum '[Ba2 Na6 Tl14]'
_cell_volume [741.8007]
_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_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.5000 1.0
Na Na1 4 0.0000 0.1807 0.0000 1.0
Na Na2 2 0.0000 0.0000 0.5000 1.0
Tl Tl3 8 0.2398 0.1780 0.7222 1.0
Tl Tl4 4 0.2317 0.0000 0.1589 1.0
Tl Tl5 2 0.0000 0.5000 0.0000 1.0
] | [0.179,0.36,0.322,0.361,0.438,0.356,0.315,0.339,0.138,0.349,0.289,0.448,0.277,0.393,0.575,0.61,0.314,0.588,0.277,0.766,1.0,0.912,0.852,0.737,0.637,0.636,0.576,0.521,0.285,0.263,0.26,0.242,0.222,0.196,0.184,0.175,0.16,0.158,0.156,0.154] |
Mattergen | Er2Be15Ni2 | data_[Er6Be45Ni6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Be 1.5700 1.0500 0.5900
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.8013]
_cell_length_b [7.8013]
_cell_length_c [11.3731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Er2Be15Ni2]
_chemical_formula_sum '[Er6 Be45 Ni6]'
_cell_volume [599.4349]
_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_occupancy
[
Er Er0 6 0.0000 0.0000 0.3421 1.0
Be Be1 18 0.0000 0.2751 0.0000 1.0
Be Be2 18 0.0081 0.5040 0.8395 1.0
Be Be3 9 0.0000 0.5000 0.5000 1.0
Ni Ni4 6 0.0000 0.0000 0.1038 1.0
] | [0.253,0.366,0.445,0.38,0.517,0.532,0.521,0.461,0.701,0.261,0.758,0.656,0.767,0.227,0.886,0.587,0.169,0.986,0.6,0.76,1.0,0.343,0.281,0.214,0.209,0.178,0.166,0.144,0.13,0.112,0.095,0.085,0.062,0.058,0.057,0.055,0.054,0.054,0.05,0.045] |
Mattergen | CeMnSi | data_[Ce4Mn4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.6336]
_cell_length_b [4.2934]
_cell_length_c [4.7600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3729]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeMnSi]
_chemical_formula_sum '[Ce4 Mn4 Si4]'
_cell_volume [215.0018]
_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_occupancy
[
Ce Ce0 4 0.1250 0.5000 0.3132 1.0
Mn Mn1 4 0.1921 0.5000 0.8971 1.0
Si Si2 4 0.0893 0.0000 0.8343 1.0
] | [0.249,0.366,0.336,0.403,0.468,0.484,0.379,0.302,0.446,0.44,0.607,0.657,0.614,0.723,0.65,0.735,0.493,0.565,0.261,0.533,1.0,0.902,0.613,0.565,0.541,0.497,0.444,0.429,0.423,0.395,0.284,0.235,0.222,0.215,0.214,0.195,0.182,0.156,0.151,0.148] |
Mattergen | K4Pr3TmO8 | data_[K12Pr9Tm3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pr 1.1300 1.8500 1.0600
Tm 1.2500 1.7500 1.0950
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.2267]
_cell_length_b [7.2267]
_cell_length_c [18.8992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K4Pr3TmO8]
_chemical_formula_sum '[K12 Pr9 Tm3 O24]'
_cell_volume [854.7740]
_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_occupancy
[
K K0 9 0.0000 0.5000 0.0000 1.0
K K1 3 0.0000 0.0000 0.0000 1.0
Pr Pr2 9 0.0000 0.5000 0.5000 1.0
Tm Tm3 3 -0.0000 -0.0000 0.5000 1.0
O O4 18 0.0142 0.5071 0.2295 1.0
O O5 6 0.0000 0.0000 0.2312 1.0
] | [0.382,0.156,0.334,0.321,0.536,0.561,0.315,0.655,0.492,0.586,0.695,0.632,0.415,0.938,0.9,0.666,0.805,0.913,0.684,0.855,1.0,0.855,0.729,0.346,0.33,0.325,0.314,0.245,0.184,0.183,0.159,0.155,0.133,0.132,0.122,0.108,0.092,0.091,0.073,0.072] |
Mattergen | Tm8Ga3SiTe4 | data_[Tm24Ga9Si3Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.1785]
_cell_length_b [8.1785]
_cell_length_c [21.9361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tm8Ga3SiTe4]
_chemical_formula_sum '[Tm24 Ga9 Si3 Te12]'
_cell_volume [1270.6963]
_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_occupancy
[
Tm Tm0 18 0.0026 0.5013 0.2424 1.0
Tm Tm1 6 0.0000 0.0000 0.2442 1.0
Ga Ga2 9 0.0000 0.5000 0.5000 1.0
Si Si3 3 -0.0000 -0.0000 0.5000 1.0
Te Te4 9 0.0000 0.5000 0.0000 1.0
Te Te5 3 0.0000 0.0000 0.0000 1.0
] | [0.334,0.463,0.492,0.605,0.808,0.766,0.694,0.886,0.294,0.554,0.906,0.361,0.824,0.655,0.271,0.283,0.569,0.676,0.41,0.877,1.0,0.386,0.353,0.188,0.158,0.155,0.116,0.116,0.111,0.069,0.06,0.056,0.054,0.042,0.039,0.033,0.033,0.031,0.027,0.021] |
Mattergen | Zr2Al2Zn | data_[Zr4Al4Zn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.6882]
_cell_length_b [6.6882]
_cell_length_c [4.2339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Zr2Al2Zn]
_chemical_formula_sum '[Zr4 Al4 Zn2]'
_cell_volume [189.3921]
_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_occupancy
[
Zr Zr0 4 0.1679 0.3321 0.5000 1.0
Al Al1 4 0.1349 0.6349 0.0000 1.0
Zn Zn2 2 0.0000 0.0000 0.0000 1.0
] | [0.409,0.38,0.475,0.314,0.332,0.475,0.689,0.68,0.699,0.826,0.423,0.589,0.896,0.631,0.817,0.844,0.233,0.65,0.808,0.69,1.0,0.494,0.376,0.273,0.268,0.246,0.239,0.158,0.15,0.121,0.105,0.104,0.1,0.076,0.068,0.064,0.061,0.057,0.05,0.048] |
Mattergen | Hf(ZrCu)2 | data_[Hf2Zr4Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Zr 1.3300 1.5500 0.8600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.5891]
_cell_length_b [7.5891]
_cell_length_c [3.2649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Hf(ZrCu)2]
_chemical_formula_sum '[Hf2 Zr4 Cu4]'
_cell_volume [188.0375]
_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_occupancy
[
Hf Hf0 2 0.0000 0.0000 0.0000 1.0
Zr Zr1 4 0.1749 0.3251 0.5000 1.0
Cu Cu2 4 0.1199 0.6199 0.0000 1.0
] | [0.416,0.425,0.403,0.371,0.774,0.771,0.357,0.522,0.654,0.626,0.96,0.6,0.184,0.55,0.639,0.477,0.746,0.854,0.304,0.813,1.0,0.943,0.898,0.376,0.314,0.304,0.284,0.248,0.233,0.178,0.136,0.135,0.134,0.12,0.112,0.108,0.1,0.096,0.088,0.086] |
Mattergen | HoPd3 | data_[Ho2Pd6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1727]
_cell_length_b [4.1727]
_cell_length_c [8.1262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [HoPd3]
_chemical_formula_sum '[Ho2 Pd6]'
_cell_volume [141.4863]
_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_occupancy
[
Ho Ho0 2 0.0000 0.0000 0.0000 1.0
Pd Pd1 4 0.0000 0.5000 0.2500 1.0
Pd Pd2 2 0.0000 0.0000 0.5000 1.0
] | [0.419,0.482,0.842,0.711,0.496,0.862,0.7,0.894,0.266,0.243,0.557,0.441,0.337,0.669,0.545,0.61,0.866,0.68,0.94,0.981,1.0,0.335,0.253,0.208,0.155,0.119,0.109,0.108,0.038,0.012,0.012,0.011,0.011,0.007,0.006,0.004,0.003,0.003,0.003,0.003] |
Mattergen | Ga2CuO4 | data_[Ga16Cu8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.4482]
_cell_length_b [8.4482]
_cell_length_c [8.4482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ga2CuO4]
_chemical_formula_sum '[Ga16 Cu8 O32]'
_cell_volume [602.9645]
_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_occupancy
[
Ga Ga0 16 0.1250 0.1250 0.6250 1.0
Cu Cu1 8 0.0000 0.0000 0.0000 1.0
O O2 32 0.1134 0.1134 0.3866 1.0
] | [0.391,0.691,0.629,0.629,0.332,0.476,0.989,0.989,0.41,0.202,0.817,0.59,0.828,0.957,0.783,0.871,0.726,0.904,0.904,0.521,1.0,0.44,0.373,0.373,0.271,0.19,0.183,0.183,0.142,0.128,0.109,0.093,0.079,0.047,0.035,0.032,0.021,0.013,0.013,0.006] |
Mattergen | AgPt7 | data_[Ag4Pt28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.9812]
_cell_length_b [7.9812]
_cell_length_c [7.9812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [AgPt7]
_chemical_formula_sum '[Ag4 Pt28]'
_cell_volume [508.3968]
_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_occupancy
[
Ag Ag0 4 0.0000 0.0000 0.0000 1.0
Pt Pt1 24 0.0000 0.2500 0.2500 1.0
Pt Pt2 4 0.0000 0.0000 0.5000 1.0
] | [0.434,0.505,0.885,0.736,0.933,0.214,0.415,0.248,0.352,0.553,0.569,0.774,0.669,0.669,0.628,0.787,0.787,0.969,0.969,0.837,1.0,0.491,0.388,0.323,0.114,0.017,0.01,0.009,0.008,0.005,0.005,0.004,0.004,0.004,0.003,0.002,0.002,0.002,0.002,0.002] |
Mattergen | CaTeO3 | data_[Ca4Te4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.4723]
_cell_length_b [8.4074]
_cell_length_c [5.7347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaTeO3]
_chemical_formula_sum '[Ca4 Te4 O12]'
_cell_volume [312.0556]
_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_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.5000 1.0
Te Te1 4 0.0015 0.7500 0.9863 1.0
O O2 8 0.1707 0.5824 0.8622 1.0
O O3 4 0.0763 0.7500 0.3079 1.0
] | [0.331,0.23,0.306,0.557,0.607,0.468,0.347,0.235,0.576,0.389,0.686,0.478,0.786,0.601,0.771,0.88,0.529,0.536,0.915,0.737,1.0,0.372,0.315,0.286,0.231,0.203,0.196,0.155,0.14,0.135,0.121,0.103,0.093,0.09,0.079,0.063,0.061,0.058,0.058,0.056] |
Mattergen | SrLi4MgCd2 | data_[Sr3Li12Mg3Cd6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.8562]
_cell_length_b [4.8562]
_cell_length_c [26.7705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SrLi4MgCd2]
_chemical_formula_sum '[Sr3 Li12 Mg3 Cd6]'
_cell_volume [546.7455]
_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_occupancy
[
Sr Sr0 3 0.0000 0.0000 0.0000 1.0
Li Li1 6 0.0000 0.0000 0.1305 1.0
Li Li2 6 0.0000 0.0000 0.3985 1.0
Mg Mg3 3 -0.0000 -0.0000 0.5000 1.0
Cd Cd4 6 0.0000 0.0000 0.2396 1.0
] | [0.278,0.38,0.411,0.502,0.664,0.246,0.3,0.622,0.57,0.722,0.538,0.547,0.238,0.741,0.334,0.449,0.936,0.221,0.987,0.7,1.0,0.469,0.468,0.199,0.167,0.164,0.161,0.149,0.144,0.138,0.111,0.084,0.083,0.079,0.071,0.067,0.063,0.062,0.06,0.052] |
Mattergen | BaNa5Au2 | data_[Ba2Na10Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.6544]
_cell_length_b [9.5932]
_cell_length_c [11.2645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaNa5Au2]
_chemical_formula_sum '[Ba2 Na10 Au4]'
_cell_volume [502.9641]
_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_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1.0
Na Na1 8 0.0000 0.1836 0.3338 1.0
Na Na2 2 0.0000 0.5000 0.0000 1.0
Au Au3 4 0.0000 0.5000 0.2766 1.0
] | [0.295,0.206,0.419,0.34,0.135,0.175,0.411,0.236,0.43,0.378,0.4,0.607,0.48,0.417,0.602,0.353,0.714,0.457,0.546,0.271,1.0,0.647,0.527,0.327,0.327,0.272,0.249,0.242,0.186,0.183,0.169,0.162,0.154,0.141,0.131,0.13,0.122,0.108,0.1,0.095] |
Mattergen | GaPtO4 | data_[Ga4Pt4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [6.4598]
_cell_length_b [6.4598]
_cell_length_c [6.2455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [GaPtO4]
_chemical_formula_sum '[Ga4 Pt4 O16]'
_cell_volume [260.6180]
_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_occupancy
[
Ga Ga0 4 0.0000 0.0000 0.5090 1.0
Pt Pt1 4 0.0000 0.0000 0.9938 1.0
O O2 8 0.0000 0.1926 0.2503 1.0
O O3 8 0.0000 0.1956 0.7483 1.0
] | [0.307,0.387,0.596,0.22,0.438,0.38,0.762,0.739,0.634,0.717,0.912,0.964,0.816,0.657,0.591,0.604,0.495,0.509,0.944,0.677,1.0,0.852,0.668,0.406,0.243,0.215,0.193,0.16,0.157,0.153,0.138,0.092,0.085,0.079,0.065,0.065,0.053,0.053,0.043,0.043] |
Mattergen | LiHgAsS4 | data_[Li2Hg2As2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [6.0299]
_cell_length_b [6.0299]
_cell_length_c [9.8049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [LiHgAsS4]
_chemical_formula_sum '[Li2 Hg2 As2 S8]'
_cell_volume [356.5017]
_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_occupancy
[
Li Li0 2 0.0000 0.0000 0.5000 1.0
Hg Hg1 2 0.0000 0.0000 0.0000 1.0
As As2 2 0.0000 0.5000 0.2500 1.0
S S3 8 0.2141 0.7308 0.3633 1.0
] | [0.192,0.308,0.383,0.531,0.346,0.571,0.483,0.471,0.231,0.62,0.905,0.646,0.388,0.512,0.854,0.329,0.674,0.693,0.543,0.716,1.0,0.711,0.369,0.258,0.241,0.241,0.197,0.182,0.107,0.103,0.096,0.087,0.086,0.081,0.076,0.074,0.074,0.072,0.067,0.065] |
Mattergen | Ce2DySnC | data_[Ce2Dy1Sn1C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Dy 1.2200 1.7500 1.1310
Sn 1.9600 1.4500 0.8300
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.9551]
_cell_length_b [4.9551]
_cell_length_c [4.9579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ce2DySnC]
_chemical_formula_sum '[Ce2 Dy1 Sn1 C1]'
_cell_volume [121.7325]
_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_occupancy
[
Ce Ce0 2 0.0000 0.5000 0.0000 1.0
Dy Dy1 1 0.0000 0.0000 0.5000 1.0
Sn Sn2 1 0.5000 0.5000 0.5000 1.0
C C3 1 0.0000 0.0000 0.0000 1.0
] | [0.347,0.403,0.69,0.58,0.403,0.69,0.725,0.58,0.949,0.949,0.979,0.98,0.98,0.855,0.855,0.199,0.282,0.452,0.452,0.618,1.0,0.364,0.287,0.256,0.182,0.144,0.131,0.128,0.122,0.061,0.06,0.06,0.06,0.041,0.021,0.018,0.004,0.004,0.004,0.003] |
Mattergen | Ho3Al3CoHg2 | data_[Ho3Al3Co1Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.1795]
_cell_length_b [7.1795]
_cell_length_c [4.2365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ho3Al3CoHg2]
_chemical_formula_sum '[Ho3 Al3 Co1 Hg2]'
_cell_volume [189.1145]
_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_occupancy
[
Ho Ho0 3 0.0000 0.6121 0.0000 1.0
Al Al1 3 0.0000 0.2190 0.5000 1.0
Co Co2 1 0.0000 0.0000 0.0000 1.0
Hg Hg3 2 0.3333 0.6667 0.5000 1.0
] | [0.363,0.398,0.276,0.485,0.158,0.697,0.49,0.474,0.773,0.426,0.814,0.618,0.798,0.556,0.59,0.641,0.782,0.652,0.283,0.894,1.0,0.42,0.339,0.303,0.241,0.207,0.186,0.183,0.142,0.139,0.12,0.108,0.107,0.105,0.099,0.089,0.087,0.081,0.078,0.071] |
Mattergen | Sm3Rh | data_[Sm12Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2813]
_cell_length_b [9.7659]
_cell_length_c [6.4140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sm3Rh]
_chemical_formula_sum '[Sm12 Rh4]'
_cell_volume [456.0878]
_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_occupancy
[
Sm Sm0 8 0.1782 0.0643 0.1678 1.0
Sm Sm1 4 0.0318 0.2500 0.6369 1.0
Rh Rh2 4 0.1188 0.7500 0.9343 1.0
] | [0.354,0.342,0.375,0.34,0.369,0.33,0.397,0.338,0.412,0.441,0.614,0.535,0.629,0.586,0.58,0.638,0.614,0.645,0.628,0.371,1.0,0.888,0.732,0.687,0.648,0.537,0.408,0.399,0.39,0.367,0.333,0.3,0.294,0.257,0.238,0.217,0.211,0.197,0.186,0.175] |
Mattergen | NaLiAs2 | data_[Na1Li1As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6555]
_cell_length_b [3.6555]
_cell_length_c [6.1488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NaLiAs2]
_chemical_formula_sum '[Na1 Li1 As2]'
_cell_volume [82.1650]
_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_occupancy
[
Na Na0 1 0.5000 0.5000 0.5000 1.0
Li Li1 1 0.5000 0.5000 0.0000 1.0
As As2 2 0.0000 0.0000 0.1889 1.0
] | [0.271,0.386,0.425,0.316,0.717,0.554,0.637,0.568,0.625,0.765,0.16,0.824,0.491,0.51,0.323,0.93,0.649,0.92,0.814,0.997,1.0,0.863,0.769,0.52,0.315,0.301,0.296,0.25,0.197,0.169,0.168,0.168,0.165,0.155,0.136,0.129,0.127,0.106,0.093,0.085] |
Mattergen | Li3YbP2 | data_[Li3Yb1P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Yb 1.1000 1.7500 1.0840
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.1884]
_cell_length_b [4.1884]
_cell_length_c [6.5701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li3YbP2]
_chemical_formula_sum '[Li3 Yb1 P2]'
_cell_volume [99.8156]
_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_occupancy
[
Li Li0 2 0.3333 0.6667 0.3432 1.0
Li Li1 1 0.0000 0.0000 0.5000 1.0
Yb Yb2 1 0.0000 0.0000 0.0000 1.0
P P3 2 0.3333 0.6667 0.7387 1.0
] | [0.312,0.15,0.41,0.273,0.48,0.505,0.54,0.646,0.581,0.834,0.779,0.68,0.814,0.924,0.689,0.575,0.744,0.302,0.458,0.559,1.0,0.689,0.673,0.426,0.303,0.211,0.19,0.18,0.178,0.169,0.149,0.127,0.107,0.083,0.08,0.078,0.073,0.068,0.068,0.065] |
Mattergen | Pr3Sn | data_[Pr6Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.7167]
_cell_length_b [11.4275]
_cell_length_c [6.0618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Pr3Sn]
_chemical_formula_sum '[Pr6 Sn2]'
_cell_volume [257.4614]
_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_occupancy
[
Pr Pr0 4 0.0000 0.2722 0.6625 1.0
Pr Pr1 2 0.0000 0.5000 0.0248 1.0
Sn Sn2 2 0.0000 0.0000 0.9836 1.0
] | [0.359,0.372,0.348,0.313,0.572,0.683,0.626,0.674,0.327,0.473,0.545,0.659,0.307,0.484,0.9,0.706,0.935,0.635,0.624,0.873,1.0,0.397,0.312,0.215,0.169,0.167,0.149,0.145,0.128,0.12,0.106,0.102,0.081,0.075,0.073,0.07,0.065,0.062,0.054,0.05] |
Mattergen | ErTlIn | data_[Er2Tl2In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.0214]
_cell_length_b [5.0214]
_cell_length_c [7.2487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [ErTlIn]
_chemical_formula_sum '[Er2 Tl2 In2]'
_cell_volume [158.2850]
_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_occupancy
[
Er Er0 2 0.0000 0.0000 0.2541 1.0
Tl Tl1 2 0.3333 0.6667 0.9307 1.0
In In2 2 0.3333 0.6667 0.4540 1.0
] | [0.357,0.397,0.543,0.689,0.61,0.714,0.941,0.873,0.747,0.842,0.265,0.136,0.703,0.476,0.421,0.922,0.768,0.954,0.842,0.633,1.0,0.776,0.313,0.306,0.185,0.141,0.13,0.13,0.1,0.088,0.062,0.054,0.04,0.036,0.024,0.023,0.018,0.017,0.017,0.016] |
Mattergen | Li2CdAg7Sb2 | data_[Li4Cd2Ag14Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cd 1.6900 1.5500 1.0900
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.9101]
_cell_length_b [5.9894]
_cell_length_c [13.1961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Li2CdAg7Sb2]
_chemical_formula_sum '[Li4 Cd2 Ag14 Sb4]'
_cell_volume [467.1198]
_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_occupancy
[
Li Li0 4 0.0000 0.5000 0.3142 1.0
Cd Cd1 2 0.0000 0.0000 0.0000 1.0
Ag Ag2 8 0.2500 0.2500 0.1607 1.0
Ag Ag3 4 0.2424 0.5000 0.5000 1.0
Ag Ag4 2 0.0000 0.5000 0.0000 1.0
Sb Sb5 4 0.0000 0.0000 0.3138 1.0
] | [0.407,0.074,0.403,0.484,0.456,0.452,0.478,0.365,0.824,0.74,0.235,0.326,0.34,0.677,0.279,0.503,0.689,0.699,0.799,0.856,1.0,0.388,0.374,0.329,0.326,0.302,0.244,0.235,0.235,0.182,0.159,0.147,0.143,0.132,0.121,0.114,0.105,0.099,0.097,0.096] |
Mattergen | Cs2TlMoBr6 | data_[Cs8Tl4Mo4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.6203]
_cell_length_b [11.6203]
_cell_length_c [11.6203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2TlMoBr6]
_chemical_formula_sum '[Cs8 Tl4 Mo4 Br24]'
_cell_volume [1569.1107]
_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_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1.0
Tl Tl1 4 0.0000 0.0000 0.5000 1.0
Mo Mo2 4 0.0000 0.0000 0.0000 1.0
Br Br3 24 0.0000 0.0000 0.2257 1.0
] | [0.342,0.24,0.49,0.295,0.421,0.809,0.169,0.608,0.661,0.551,0.901,0.374,0.946,0.946,0.58,0.712,0.681,0.681,0.282,0.384,1.0,0.764,0.69,0.357,0.311,0.264,0.23,0.227,0.222,0.217,0.187,0.148,0.125,0.125,0.116,0.102,0.094,0.094,0.092,0.092] |
Mattergen | Dy2GaPPt6 | data_[Dy4Ga2P2Pt12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.5583]
_cell_length_b [8.5576]
_cell_length_c [8.1490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Dy2GaPPt6]
_chemical_formula_sum '[Dy4 Ga2 P2 Pt12]'
_cell_volume [387.6100]
_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_occupancy
[
Dy Dy0 4 0.0000 0.2351 0.2685 1.0
Ga Ga1 2 0.0000 0.5000 0.7174 1.0
P P2 2 0.0000 0.0000 0.7590 1.0
Pt Pt3 4 0.0000 0.2456 0.8809 1.0
Pt Pt4 4 0.2471 0.5000 0.4646 1.0
Pt Pt5 4 0.2494 0.0000 0.0170 1.0
] | [0.429,0.337,0.436,0.469,0.474,0.656,0.382,0.121,0.302,0.498,0.409,0.551,0.92,0.831,0.749,0.242,0.841,0.261,0.719,0.509,1.0,0.834,0.628,0.506,0.389,0.369,0.336,0.307,0.255,0.208,0.157,0.157,0.148,0.138,0.132,0.129,0.127,0.121,0.107,0.094] |
Mattergen | VPd | data_[V2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [4.4270]
_cell_length_b [2.6910]
_cell_length_c [4.8175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [VPd]
_chemical_formula_sum '[V2 Pd2]'
_cell_volume [57.3913]
_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_occupancy
[
V V0 2 0.2500 0.5000 0.1704 1.0
Pd Pd1 2 0.2500 0.0000 0.6745 1.0
] | [0.485,0.475,0.453,0.304,0.426,0.916,0.846,0.415,0.755,0.635,0.95,0.627,0.37,0.936,0.923,0.84,0.205,0.777,0.614,0.596,1.0,0.457,0.389,0.247,0.2,0.181,0.178,0.163,0.157,0.119,0.114,0.093,0.092,0.087,0.079,0.078,0.074,0.073,0.058,0.05] |
Mattergen | NaLiZrSe3 | data_[Na2Li2Zr2Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.4720]
_cell_length_b [3.9406]
_cell_length_c [10.3307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5852]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaLiZrSe3]
_chemical_formula_sum '[Na2 Li2 Zr2 Se6]'
_cell_volume [296.8695]
_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_occupancy
[
Na Na0 2 0.3775 0.2500 0.3334 1.0
Li Li1 2 0.3417 0.7500 0.9362 1.0
Zr Zr2 2 0.1334 0.2500 0.6769 1.0
Se Se3 2 0.0096 0.7500 0.8094 1.0
Se Se4 2 0.2160 0.7500 0.5060 1.0
Se Se5 2 0.4653 0.2500 0.8216 1.0
] | [0.33,0.148,0.097,0.519,0.37,0.477,0.309,0.391,0.512,0.195,0.135,0.312,0.439,0.645,0.516,0.431,0.486,0.573,0.295,0.607,1.0,0.463,0.349,0.332,0.315,0.311,0.285,0.227,0.192,0.163,0.153,0.148,0.137,0.123,0.107,0.101,0.098,0.089,0.083,0.082] |
Mattergen | FeReMo | data_[Fe2Re2Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Re 1.9000 1.3500 0.7125
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [2.6659]
_cell_length_b [2.6659]
_cell_length_c [11.7008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [FeReMo]
_chemical_formula_sum '[Fe2 Re2 Mo2]'
_cell_volume [83.1604]
_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_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.0071 1.0
Re Re1 2 0.0000 0.0000 0.6498 1.0
Mo Mo2 2 0.0000 0.0000 0.3431 1.0
] | [0.456,0.536,0.945,0.168,0.383,0.77,0.517,0.34,0.785,0.733,0.988,0.647,0.917,0.578,0.565,0.901,0.877,0.93,0.808,0.916,1.0,0.329,0.241,0.236,0.216,0.172,0.144,0.131,0.103,0.093,0.092,0.089,0.077,0.056,0.049,0.042,0.038,0.025,0.018,0.017] |
Mattergen | NaHo4Hg5 | data_[Na1Ho4Hg5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ho 1.2300 1.7500 1.0410
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7066]
_cell_length_b [3.7066]
_cell_length_c [18.7613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NaHo4Hg5]
_chemical_formula_sum '[Na1 Ho4 Hg5]'
_cell_volume [257.7633]
_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_occupancy
[
Na Na0 1 0.0000 0.0000 0.0000 1.0
Ho Ho1 2 0.0000 0.0000 0.2012 1.0
Ho Ho2 2 0.0000 0.0000 0.4005 1.0
Hg Hg3 2 0.5000 0.5000 0.1085 1.0
Hg Hg4 2 0.5000 0.5000 0.3024 1.0
Hg Hg5 1 0.5000 0.5000 0.5000 1.0
] | [0.378,0.38,0.679,0.546,0.052,0.675,0.795,0.539,0.914,0.913,0.902,0.801,0.105,0.267,0.157,0.418,0.263,0.467,0.462,0.21,1.0,0.501,0.375,0.183,0.182,0.181,0.112,0.088,0.085,0.083,0.074,0.059,0.052,0.044,0.025,0.022,0.021,0.02,0.014,0.014] |
Mattergen | Ca3Sm2DySe6 | data_[Ca6Sm4Dy2Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sm 1.1700 1.8500 1.2290
Dy 1.2200 1.7500 1.1310
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1452]
_cell_length_b [12.3767]
_cell_length_c [7.3406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Sm2DySe6]
_chemical_formula_sum '[Ca6 Sm4 Dy2 Se12]'
_cell_volume [613.9227]
_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_occupancy
[
Ca Ca0 4 0.0000 0.1679 0.5000 1.0
Ca Ca1 2 0.0000 0.5000 0.5000 1.0
Sm Sm2 4 0.0000 0.3344 0.0000 1.0
Dy Dy3 2 0.0000 0.0000 0.0000 1.0
Se Se4 8 0.2475 0.8358 0.2502 1.0
Se Se5 4 0.2441 0.0000 0.7492 1.0
] | [0.337,0.337,0.478,0.488,0.142,0.478,0.603,0.488,0.281,0.701,0.586,0.603,0.788,0.789,0.789,0.803,0.803,0.803,0.367,0.281,1.0,0.501,0.379,0.356,0.346,0.189,0.188,0.178,0.151,0.118,0.103,0.094,0.083,0.083,0.083,0.079,0.079,0.079,0.078,0.075] |
Mattergen | Sr5Rh2 | data_[Sr20Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.1742]
_cell_length_b [7.0196]
_cell_length_c [8.0614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7788]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr5Rh2]
_chemical_formula_sum '[Sr20 Rh8]'
_cell_volume [965.0546]
_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_occupancy
[
Sr Sr0 8 0.0896 0.1055 0.4158 1.0
Sr Sr1 8 0.2152 0.4205 0.8230 1.0
Sr Sr2 4 0.0000 0.4333 0.7500 1.0
Rh Rh3 8 0.1115 0.2833 0.0820 1.0
] | [0.2,0.323,0.359,0.398,0.308,0.35,0.335,0.406,0.367,0.319,0.36,0.476,0.325,0.285,0.387,0.319,0.379,0.521,0.334,0.487,1.0,0.943,0.801,0.762,0.658,0.618,0.609,0.557,0.537,0.515,0.489,0.478,0.433,0.407,0.364,0.361,0.332,0.323,0.276,0.256] |
Mattergen | Ca2CdGa4Ag3 | data_[Ca2Cd1Ga4Ag3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.3150]
_cell_length_b [4.3150]
_cell_length_c [11.6638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ca2CdGa4Ag3]
_chemical_formula_sum '[Ca2 Cd1 Ga4 Ag3]'
_cell_volume [217.1732]
_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_occupancy
[
Ca Ca0 2 0.0000 0.5000 0.7545 1.0
Cd Cd1 1 0.5000 0.5000 0.5000 1.0
Ga Ga2 2 0.0000 0.5000 0.3555 1.0
Ga Ga3 1 0.0000 0.0000 0.0000 1.0
Ga Ga4 1 0.5000 0.5000 0.0000 1.0
Ag Ag5 2 0.0000 0.5000 0.1366 1.0
Ag Ag6 1 0.0000 0.0000 0.5000 1.0
] | [0.368,0.477,0.465,0.244,0.344,0.49,0.169,0.858,0.675,0.694,0.788,0.881,0.589,0.717,0.531,0.336,0.519,0.498,0.709,0.888,1.0,0.703,0.639,0.405,0.304,0.297,0.281,0.236,0.202,0.199,0.199,0.138,0.124,0.117,0.104,0.09,0.08,0.076,0.066,0.063] |
Mattergen | ZrScCu | data_[Zr8Sc8Cu8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Sc 1.3600 1.6000 0.8850
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [5.0505]
_cell_length_b [8.8618]
_cell_length_c [10.4271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [ZrScCu]
_chemical_formula_sum '[Zr8 Sc8 Cu8]'
_cell_volume [466.6791]
_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_occupancy
[
Zr Zr0 8 0.0000 0.1670 0.5000 1.0
Sc Sc1 8 0.0000 0.0000 0.1429 1.0
Cu Cu2 8 0.2500 0.2500 0.2500 1.0
] | [0.403,0.365,0.446,0.441,0.498,0.223,0.494,0.382,0.74,0.724,0.715,0.827,0.818,0.73,0.634,0.489,0.988,0.457,0.684,0.691,1.0,0.678,0.625,0.619,0.587,0.386,0.296,0.296,0.248,0.204,0.174,0.159,0.146,0.13,0.124,0.112,0.112,0.106,0.102,0.097] |
Mattergen | Ce4CoOs2 | data_[Ce8Co2Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Co 1.8800 1.3500 0.7683
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0865]
_cell_length_b [4.1970]
_cell_length_c [8.6041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.7819]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce4CoOs2]
_chemical_formula_sum '[Ce8 Co2 Os4]'
_cell_volume [307.6593]
_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_occupancy
[
Ce Ce0 4 0.0823 0.0000 0.3807 1.0
Ce Ce1 4 0.1903 0.5000 0.0788 1.0
Co Co2 2 0.0000 0.0000 0.0000 1.0
Os Os3 4 0.1650 0.5000 0.6485 1.0
] | [0.339,0.427,0.425,0.457,0.479,0.359,0.389,0.338,0.455,0.61,0.366,0.233,0.65,0.63,0.677,0.592,0.908,0.149,0.729,0.935,1.0,0.966,0.771,0.722,0.568,0.547,0.349,0.303,0.25,0.247,0.24,0.222,0.176,0.175,0.154,0.153,0.145,0.134,0.133,0.133] |
Mattergen | SrCeTlCd | data_[Sr4Ce4Tl4Cd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ce 1.1200 1.8500 1.0800
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.9825]
_cell_length_b [7.9825]
_cell_length_c [7.9825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SrCeTlCd]
_chemical_formula_sum '[Sr4 Ce4 Tl4 Cd4]'
_cell_volume [508.6439]
_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_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1.0
Ce Ce1 4 0.0000 0.0000 0.5000 1.0
Tl Tl2 4 0.2500 0.2500 0.2500 1.0
Cd Cd3 4 0.2500 0.2500 0.7500 1.0
] | [0.352,0.627,0.505,0.837,0.736,0.214,0.415,0.933,0.247,0.553,0.669,0.669,0.774,0.569,0.434,0.969,0.969,0.787,0.787,0.873,1.0,0.385,0.184,0.165,0.119,0.072,0.043,0.042,0.03,0.02,0.016,0.016,0.016,0.014,0.01,0.009,0.009,0.006,0.006,0.006] |
Mattergen | Hf2Tl2PdSe6 | data_[Hf4Tl4Pd2Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Tl 1.6200 1.9000 1.3325
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.6490]
_cell_length_b [11.4428]
_cell_length_c [8.2410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0706]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf2Tl2PdSe6]
_chemical_formula_sum '[Hf4 Tl4 Pd2 Se12]'
_cell_volume [605.4372]
_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_occupancy
[
Hf Hf0 4 0.0000 0.3244 0.5000 1.0
Tl Tl1 4 0.0000 0.1634 0.0000 1.0
Pd Pd2 2 0.0000 0.0000 0.5000 1.0
Se Se3 8 0.2455 0.1674 0.7013 1.0
Se Se4 4 0.2354 0.5000 0.6771 1.0
] | [0.343,0.343,0.454,0.527,0.449,0.124,0.248,0.53,0.191,0.644,0.172,0.311,0.237,0.714,0.638,0.507,0.52,0.681,0.864,0.869,1.0,0.465,0.339,0.318,0.201,0.183,0.163,0.155,0.153,0.151,0.125,0.118,0.106,0.099,0.09,0.088,0.081,0.073,0.072,0.065] |
Mattergen | PrTm2Sn | data_[Pr1Tm2Sn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Tm 1.2500 1.7500 1.0950
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8733]
_cell_length_b [4.8733]
_cell_length_c [4.7784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [PrTm2Sn]
_chemical_formula_sum '[Pr1 Tm2 Sn1]'
_cell_volume [113.4838]
_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_occupancy
[
Pr Pr0 1 0.5000 0.5000 0.5000 1.0
Tm Tm1 2 0.0000 0.5000 0.0000 1.0
Sn Sn2 1 0.0000 0.0000 0.5000 1.0
] | [0.356,0.41,0.705,0.597,0.418,0.716,0.744,0.98,0.591,0.97,0.872,0.893,0.206,0.287,0.462,0.514,0.631,0.202,0.812,0.667,1.0,0.343,0.286,0.235,0.162,0.136,0.122,0.122,0.121,0.062,0.039,0.019,0.014,0.012,0.007,0.005,0.003,0.003,0.003,0.002] |
Mattergen | Ti2Al3Au | data_[Ti4Al6Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Al 1.6100 1.2500 0.6750
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.2486]
_cell_length_b [5.2486]
_cell_length_c [8.2122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ti2Al3Au]
_chemical_formula_sum '[Ti4 Al6 Au2]'
_cell_volume [195.9170]
_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_occupancy
[
Ti Ti0 4 0.3333 0.6667 0.5750 1.0
Al Al1 6 0.1729 0.3457 0.2500 1.0
Au Au2 2 0.0000 0.0000 0.0000 1.0
] | [0.217,0.453,0.326,0.38,0.507,0.541,0.24,0.796,0.73,0.647,0.592,0.427,0.8,0.458,0.914,0.68,0.801,0.676,0.49,0.884,1.0,0.989,0.774,0.729,0.413,0.379,0.307,0.265,0.24,0.211,0.178,0.167,0.157,0.137,0.133,0.13,0.128,0.119,0.106,0.104] |
Mattergen | KFeO2 | data_[K4Fe4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.7475]
_cell_length_b [5.7475]
_cell_length_c [8.1016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [KFeO2]
_chemical_formula_sum '[K4 Fe4 O8]'
_cell_volume [267.6282]
_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_occupancy
[
K K0 4 0.0000 0.0000 0.5000 1.0
Fe Fe1 4 0.0000 0.0000 0.0000 1.0
O O2 8 0.1325 0.7500 0.1250 1.0
] | [0.346,0.616,0.346,0.617,0.21,0.495,0.722,0.819,0.822,0.819,0.721,0.914,0.544,0.497,0.408,0.656,0.761,0.427,0.558,0.759,1.0,0.317,0.312,0.213,0.2,0.171,0.088,0.077,0.064,0.063,0.047,0.045,0.04,0.037,0.033,0.023,0.012,0.011,0.009,0.009] |
Mattergen | K3LuF6 | data_[K6Lu2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Lu 1.2700 1.7500 1.0010
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.9276]
_cell_length_b [11.2640]
_cell_length_c [5.9771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.8225]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3LuF6]
_chemical_formula_sum '[K6 Lu2 F12]'
_cell_volume [403.8975]
_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_occupancy
[
K K0 4 0.0000 0.2118 0.5000 1.0
K K1 2 0.0000 0.5000 0.0000 1.0
Lu Lu2 2 0.0000 0.0000 0.0000 1.0
F F3 8 0.2221 0.1301 0.0618 1.0
F F4 4 0.1691 0.0000 0.4566 1.0
] | [0.186,0.306,0.281,0.175,0.188,0.218,0.443,0.49,0.436,0.365,0.477,0.335,0.549,0.313,0.543,0.493,0.353,0.331,0.476,0.586,1.0,0.979,0.694,0.546,0.503,0.297,0.252,0.246,0.232,0.224,0.203,0.188,0.187,0.179,0.168,0.168,0.158,0.151,0.135,0.124] |
Mattergen | Ca3Fe2(CuAs2)2 | data_[Ca3Fe2Cu2As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.0656]
_cell_length_b [4.0656]
_cell_length_c [14.9971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca3Fe2(CuAs2)2]
_chemical_formula_sum '[Ca3 Fe2 Cu2 As4]'
_cell_volume [214.6749]
_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_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.2739 1.0
Ca Ca1 1 0.0000 0.0000 0.0000 1.0
Fe Fe2 2 0.3333 0.6667 0.4508 1.0
Cu Cu3 2 0.3333 0.6667 0.8603 1.0
As As4 2 0.3333 0.6667 0.1352 1.0
As As5 2 0.3333 0.6667 0.6060 1.0
] | [0.495,0.388,0.345,0.7,0.264,0.197,0.281,0.311,0.494,0.568,0.469,0.643,0.912,0.843,0.554,0.756,0.537,0.439,0.615,0.289,1.0,0.77,0.511,0.308,0.267,0.237,0.236,0.217,0.208,0.205,0.183,0.167,0.153,0.143,0.122,0.107,0.105,0.094,0.09,0.085] |
Mattergen | NaGaSn | data_[Na4Ga4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.9003]
_cell_length_b [7.7546]
_cell_length_c [8.0312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [NaGaSn]
_chemical_formula_sum '[Na4 Ga4 Sn4]'
_cell_volume [305.1821]
_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_occupancy
[
Na Na0 2 0.0000 0.0000 0.4657 1.0
Na Na1 2 0.0000 0.5000 0.3414 1.0
Ga Ga2 4 0.0000 0.3312 0.7378 1.0
Sn Sn3 4 0.0000 0.1950 0.0586 1.0
] | [0.426,0.35,0.236,0.406,0.177,0.408,0.345,0.507,0.255,0.586,0.501,0.683,0.246,0.357,0.75,0.486,0.746,0.55,0.804,0.813,1.0,0.898,0.874,0.714,0.659,0.658,0.645,0.616,0.516,0.497,0.457,0.32,0.308,0.307,0.256,0.196,0.193,0.185,0.163,0.139] |
Mattergen | Li3Nd(ErTe3)2 | data_[Li6Nd2Er4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
Er 1.2400 1.7500 1.0300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5618]
_cell_length_b [13.0979]
_cell_length_c [7.5013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Nd(ErTe3)2]
_chemical_formula_sum '[Li6 Nd2 Er4 Te12]'
_cell_volume [699.6052]
_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_occupancy
[
Li Li0 4 0.0000 0.1649 0.5000 1.0
Li Li1 2 0.0000 0.5000 0.5000 1.0
Nd Nd2 2 0.0000 0.0000 0.0000 1.0
Er Er3 4 0.0000 0.3331 0.0000 1.0
Te Te4 8 0.2431 0.3286 0.7440 1.0
Te Te5 4 0.2428 0.5000 0.2569 1.0
] | [0.322,0.322,0.139,0.46,0.462,0.266,0.57,0.46,0.463,0.352,0.668,0.266,0.57,0.575,0.755,0.755,0.755,0.759,0.759,0.759,1.0,0.5,0.425,0.379,0.373,0.235,0.201,0.19,0.187,0.135,0.124,0.117,0.101,0.098,0.085,0.085,0.085,0.084,0.084,0.084] |
Mattergen | K3Mn2GeCl9 | data_[K3Mn2Ge1Cl9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
Ge 2.0100 1.2500 0.7700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.2411]
_cell_length_b [7.2411]
_cell_length_c [8.8823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K3Mn2GeCl9]
_chemical_formula_sum '[K3 Mn2 Ge1 Cl9]'
_cell_volume [403.3398]
_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_occupancy
[
K K0 2 0.3333 0.6667 0.3288 1.0
K K1 1 0.0000 0.0000 0.0000 1.0
Mn Mn2 2 0.3333 0.6667 0.8381 1.0
Ge Ge3 1 0.0000 0.0000 0.5000 1.0
Cl Cl4 6 0.1709 0.3418 0.6736 1.0
Cl Cl5 3 0.0000 0.5000 0.0000 1.0
] | [0.389,0.192,0.56,0.559,0.273,0.336,0.273,0.698,0.94,0.939,0.481,0.437,0.437,0.822,0.335,0.48,0.481,0.631,0.632,0.697,1.0,0.481,0.313,0.311,0.267,0.264,0.264,0.151,0.127,0.124,0.112,0.111,0.107,0.089,0.087,0.058,0.056,0.05,0.049,0.049] |
Mattergen | BaScPt2 | data_[Ba1Sc1Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sc 1.3600 1.6000 0.8850
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.4820]
_cell_length_b [3.4820]
_cell_length_c [7.5395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaScPt2]
_chemical_formula_sum '[Ba1 Sc1 Pt2]'
_cell_volume [91.4111]
_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_occupancy
[
Ba Ba0 1 0.5000 0.5000 0.0000 1.0
Sc Sc1 1 0.5000 0.5000 0.5000 1.0
Pt Pt2 2 0.0000 0.0000 0.3093 1.0
] | [0.39,0.405,0.314,0.72,0.578,0.584,0.284,0.397,0.494,0.724,0.752,0.988,0.675,0.792,0.862,0.978,0.982,0.967,0.659,0.13,1.0,0.671,0.429,0.336,0.296,0.236,0.223,0.211,0.165,0.152,0.15,0.111,0.104,0.081,0.076,0.075,0.071,0.062,0.049,0.046] |
Mattergen | CuRh2W | data_[Cu2Rh4W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Rh 2.2800 1.3500 0.7450
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9199]
_cell_length_b [3.9199]
_cell_length_c [7.3291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CuRh2W]
_chemical_formula_sum '[Cu2 Rh4 W2]'
_cell_volume [112.6150]
_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_occupancy
[
Cu Cu0 2 0.0000 0.0000 0.0000 1.0
Rh Rh1 4 0.0000 0.5000 0.2500 1.0
W W2 2 0.0000 0.0000 0.5000 1.0
] | [0.454,0.515,0.912,0.782,0.286,0.553,0.969,0.751,0.983,0.597,0.485,0.728,0.962,0.759,0.818,0.933,0.359,0.27,0.589,0.673,1.0,0.347,0.255,0.195,0.193,0.14,0.112,0.11,0.108,0.056,0.05,0.032,0.016,0.014,0.012,0.009,0.006,0.006,0.004,0.002] |
Mattergen | Dy2Ga3Cu4 | data_[Dy8Ga12Cu16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.5245]
_cell_length_b [15.1471]
_cell_length_c [7.3636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Dy2Ga3Cu4]
_chemical_formula_sum '[Dy8 Ga12 Cu16]'
_cell_volume [616.1870]
_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_occupancy
[
Dy Dy0 8 0.0000 0.1047 0.5969 1.0
Ga Ga1 8 0.2500 0.2343 0.2500 1.0
Ga Ga2 4 0.0000 0.0000 0.0000 1.0
Cu Cu3 8 0.0000 0.1727 0.9896 1.0
Cu Cu4 8 0.2500 0.0672 0.2500 1.0
] | [0.399,0.454,0.408,0.38,0.428,0.449,0.331,0.801,0.668,0.483,0.419,0.575,0.452,0.695,0.733,0.754,0.652,0.377,0.36,0.898,1.0,0.716,0.528,0.491,0.473,0.283,0.257,0.25,0.219,0.216,0.207,0.197,0.16,0.154,0.138,0.138,0.12,0.12,0.111,0.106] |
Mattergen | Pr5Cu4Ag | data_[Pr5Cu4Ag1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6572]
_cell_length_b [3.6572]
_cell_length_c [18.1243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Pr5Cu4Ag]
_chemical_formula_sum '[Pr5 Cu4 Ag1]'
_cell_volume [242.4102]
_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_occupancy
[
Pr Pr0 2 0.5000 0.5000 0.1092 1.0
Pr Pr1 2 0.5000 0.5000 0.3042 1.0
Pr Pr2 1 0.5000 0.5000 0.5000 1.0
Cu Cu3 2 0.0000 0.0000 0.2060 1.0
Cu Cu4 2 0.0000 0.0000 0.4021 1.0
Ag Ag5 1 0.0000 0.0000 0.0000 1.0
] | [0.387,0.385,0.692,0.554,0.695,0.27,0.818,0.929,0.559,0.93,0.938,0.813,0.273,0.477,0.625,0.626,0.349,0.63,0.876,0.987,1.0,0.522,0.357,0.183,0.16,0.108,0.098,0.079,0.079,0.077,0.058,0.056,0.049,0.046,0.024,0.022,0.018,0.017,0.014,0.014] |
Mattergen | Ca3HgPb2 | data_[Ca3Hg1Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Hg 2.0000 1.5000 1.2450
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7912]
_cell_length_b [3.7912]
_cell_length_c [12.3885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ca3HgPb2]
_chemical_formula_sum '[Ca3 Hg1 Pb2]'
_cell_volume [178.0574]
_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_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.3510 1.0
Ca Ca1 1 0.0000 0.0000 0.0000 1.0
Hg Hg2 1 0.5000 0.5000 0.5000 1.0
Pb Pb3 2 0.5000 0.5000 0.1759 1.0
] | [0.356,0.261,0.371,0.654,0.239,0.446,0.625,0.533,0.559,0.591,0.745,0.601,0.487,0.801,0.889,0.881,0.813,0.934,0.962,0.78,1.0,0.463,0.461,0.353,0.281,0.245,0.186,0.168,0.128,0.112,0.11,0.108,0.097,0.093,0.077,0.076,0.074,0.067,0.058,0.054] |
Mattergen | Tb4IrRu2 | data_[Tb16Ir4Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ir 2.2000 1.3500 0.7650
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.7542]
_cell_length_b [12.6683]
_cell_length_c [6.7499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2394]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Tb4IrRu2]
_chemical_formula_sum '[Tb16 Ir4 Ru8]'
_cell_volume [626.0951]
_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_occupancy
[
Tb Tb0 4 0.0791 0.0342 0.8492 1.0
Tb Tb1 4 0.1977 0.4246 0.3500 1.0
Tb Tb2 4 0.2840 0.8127 0.1247 1.0
Tb Tb3 4 0.4671 0.1907 0.2421 1.0
Ru Ru4 4 0.0812 0.1813 0.1513 1.0
Ir Ir5 4 0.3580 0.3734 0.8786 1.0
Ru Ru6 4 0.4068 0.0023 0.9039 1.0
] | [0.353,0.382,0.387,0.429,0.417,0.36,0.39,0.437,0.352,0.373,0.417,0.474,0.589,0.309,0.543,0.475,0.522,0.48,0.419,0.51,1.0,0.775,0.618,0.596,0.556,0.487,0.468,0.464,0.238,0.189,0.174,0.173,0.163,0.156,0.137,0.126,0.121,0.119,0.1,0.099] |
Mattergen | HoZnPt2 | data_[Ho1Zn1Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Zn 1.6500 1.3500 0.8800
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.4908]
_cell_length_b [3.4908]
_cell_length_c [5.9083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HoZnPt2]
_chemical_formula_sum '[Ho1 Zn1 Pt2]'
_cell_volume [71.9978]
_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_occupancy
[
Ho Ho0 1 0.5000 0.5000 0.5000 1.0
Zn Zn1 1 0.5000 0.5000 0.0000 1.0
Pt Pt2 2 0.0000 0.0000 0.2298 1.0
] | [0.444,0.404,0.755,0.582,0.832,0.33,0.984,0.959,0.284,0.859,0.699,0.668,0.967,0.683,0.534,0.804,0.336,0.512,0.658,0.686,1.0,0.673,0.421,0.239,0.141,0.116,0.112,0.1,0.095,0.076,0.058,0.047,0.032,0.032,0.031,0.027,0.026,0.025,0.021,0.015] |
Mattergen | Sc6CS3N2 | data_[Sc12C2S6N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.9002]
_cell_length_b [10.2121]
_cell_length_c [6.1716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5830]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6CS3N2]
_chemical_formula_sum '[Sc12 C2 S6 N4]'
_cell_volume [352.4715]
_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_occupancy
[
Sc Sc0 8 0.2354 0.1666 0.2065 1.0
Sc Sc1 4 0.2354 0.5000 0.2063 1.0
C C2 2 0.0000 0.0000 0.0000 1.0
S S3 4 0.0000 0.1664 0.5000 1.0
S S4 2 0.0000 0.5000 0.5000 1.0
N N5 4 0.0000 0.3334 0.0000 1.0
] | [0.408,0.408,0.598,0.577,0.444,0.599,0.356,0.744,0.577,0.518,0.444,0.342,0.356,0.744,0.868,0.865,0.821,0.821,0.821,0.34,1.0,0.501,0.316,0.244,0.168,0.158,0.157,0.14,0.122,0.108,0.084,0.082,0.079,0.07,0.065,0.063,0.051,0.051,0.051,0.046] |
Mattergen | KErMnSe3 | data_[K2Er2Mn2Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
Mn 1.5500 1.4000 0.6483
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.0283]
_cell_length_b [4.1927]
_cell_length_c [9.8626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7679]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KErMnSe3]
_chemical_formula_sum '[K2 Er2 Mn2 Se6]'
_cell_volume [355.5212]
_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_occupancy
[
K K0 2 0.2078 0.2500 0.2331 1.0
Er Er1 2 0.3328 0.7500 0.8610 1.0
Mn Mn2 2 0.0863 0.2500 0.6095 1.0
Se Se3 2 0.1133 0.2500 0.8648 1.0
Se Se4 2 0.2099 0.7500 0.5390 1.0
Se Se5 2 0.4618 0.7500 0.1585 1.0
] | [0.129,0.325,0.331,0.484,0.317,0.105,0.386,0.479,0.524,0.37,0.408,0.262,0.445,0.513,0.584,0.269,0.432,0.498,0.602,0.426,1.0,0.54,0.325,0.272,0.239,0.186,0.173,0.172,0.152,0.142,0.141,0.094,0.089,0.088,0.086,0.079,0.076,0.073,0.064,0.064] |
Mattergen | Be2Re2SiRu5 | data_[Be4Re4Si2Ru10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Re 1.9000 1.3500 0.7125
Si 1.9000 1.1000 0.5400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [9.2841]
_cell_length_b [9.2841]
_cell_length_c [2.9099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Be2Re2SiRu5]
_chemical_formula_sum '[Be4 Re4 Si2 Ru10]'
_cell_volume [250.8183]
_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_occupancy
[
Be Be0 4 0.1265 0.3735 0.0000 1.0
Re Re1 4 0.1794 0.6794 0.0000 1.0
Si Si2 2 0.0000 0.0000 0.0000 1.0
Ru Ru3 8 0.0576 0.2034 0.5000 1.0
Ru Ru4 2 0.0000 0.5000 0.5000 1.0
] | [0.445,0.419,0.487,0.458,0.238,0.405,0.461,0.869,0.524,0.81,0.801,0.711,0.878,0.212,0.644,0.934,0.934,0.484,0.559,0.696,1.0,0.784,0.756,0.441,0.341,0.315,0.284,0.281,0.25,0.176,0.167,0.153,0.132,0.119,0.113,0.11,0.11,0.107,0.106,0.105] |
Mattergen | TlSnBiSe3 | data_[Tl2Sn2Bi2Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.2284]
_cell_length_b [4.2158]
_cell_length_c [9.8457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8206]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlSnBiSe3]
_chemical_formula_sum '[Tl2 Sn2 Bi2 Se6]'
_cell_volume [378.5125]
_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_occupancy
[
Tl Tl0 2 0.1480 0.2500 0.1742 1.0
Sn Sn1 2 0.1415 0.2500 0.5405 1.0
Bi Bi2 2 0.3719 0.7500 0.8423 1.0
Se Se3 2 0.1334 0.2500 0.8207 1.0
Se Se4 2 0.3355 0.7500 0.5403 1.0
Se Se5 2 0.4069 0.7500 0.1464 1.0
] | [0.32,0.306,0.423,0.471,0.477,0.575,0.439,0.255,0.224,0.664,0.311,0.101,0.5,0.136,0.779,0.583,0.71,0.32,0.778,0.274,1.0,0.503,0.383,0.31,0.185,0.179,0.173,0.128,0.127,0.105,0.105,0.1,0.094,0.09,0.082,0.07,0.067,0.06,0.06,0.06] |
Mattergen | Sm5Hg | data_[Sm5Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6985]
_cell_length_b [3.6985]
_cell_length_c [14.0268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sm5Hg]
_chemical_formula_sum '[Sm5 Hg1]'
_cell_volume [191.8684]
_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_occupancy
[
Sm Sm0 2 0.0000 0.0000 0.3595 1.0
Sm Sm1 2 0.5000 0.5000 0.1765 1.0
Sm Sm2 1 0.0000 0.0000 0.0000 1.0
Hg Hg3 1 0.5000 0.5000 0.5000 1.0
] | [0.343,0.381,0.658,0.583,0.548,0.07,0.428,0.714,0.916,0.895,0.721,0.951,0.392,0.803,0.944,0.647,0.14,0.448,0.886,0.528,1.0,0.412,0.315,0.173,0.149,0.108,0.105,0.095,0.068,0.066,0.058,0.056,0.052,0.048,0.045,0.034,0.028,0.028,0.027,0.024] |
Mattergen | K2InCuCl6 | data_[K8In4Cu4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.1743]
_cell_length_b [10.1743]
_cell_length_c [10.1743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2InCuCl6]
_chemical_formula_sum '[K8 In4 Cu4 Cl24]'
_cell_volume [1053.2011]
_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_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1.0
In In1 4 0.0000 0.0000 0.0000 1.0
Cu Cu2 4 0.0000 0.0000 0.5000 1.0
Cl Cl3 24 0.0000 0.0000 0.2530 1.0
] | [0.392,0.275,0.194,0.564,0.44,0.484,0.948,0.704,0.601,0.601,0.768,0.636,0.338,0.859,0.859,0.829,0.168,0.889,0.889,0.736,1.0,0.835,0.804,0.637,0.388,0.366,0.264,0.206,0.188,0.188,0.172,0.157,0.113,0.102,0.102,0.093,0.086,0.083,0.083,0.08] |
Mattergen | TbEr2Sn | data_[Tb1Er2Sn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Er 1.2400 1.7500 1.0300
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8021]
_cell_length_b [4.8021]
_cell_length_c [4.7983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TbEr2Sn]
_chemical_formula_sum '[Tb1 Er2 Sn1]'
_cell_volume [110.6480]
_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_occupancy
[
Tb Tb0 1 0.5000 0.5000 0.5000 1.0
Er Er1 2 0.0000 0.5000 0.0000 1.0
Sn Sn2 1 0.0000 0.0000 0.5000 1.0
] | [0.359,0.416,0.715,0.6,0.417,0.715,0.987,0.751,0.6,0.987,0.888,0.889,0.205,0.205,0.292,0.292,0.468,0.515,0.515,0.467,1.0,0.336,0.28,0.236,0.168,0.14,0.123,0.121,0.118,0.062,0.038,0.019,0.007,0.007,0.006,0.006,0.003,0.003,0.002,0.002] |
Mattergen | Ba3In4 | data_[Ba6In8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.6213]
_cell_length_b [5.1713]
_cell_length_c [22.7672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba3In4]
_chemical_formula_sum '[Ba6 In8]'
_cell_volume [544.0934]
_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_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.1874 1.0
Ba Ba1 2 0.0000 0.5000 0.0000 1.0
In In2 4 0.0000 0.0000 0.3630 1.0
In In3 4 0.0000 0.5000 0.4351 1.0
] | [0.3,0.306,0.361,0.385,0.337,0.498,0.574,0.433,0.391,0.591,0.535,0.675,0.441,0.641,0.631,0.829,0.706,0.676,0.26,0.086,1.0,0.597,0.547,0.367,0.329,0.311,0.288,0.265,0.216,0.211,0.167,0.166,0.143,0.117,0.098,0.095,0.087,0.087,0.078,0.077] |
Mattergen | Nb2AuS6 | data_[Nb4Au2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3505]
_cell_length_b [3.3387]
_cell_length_c [10.6852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8439]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb2AuS6]
_chemical_formula_sum '[Nb4 Au2 S12]'
_cell_volume [408.9079]
_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_occupancy
[
Nb Nb0 4 0.1827 0.5000 0.2960 1.0
Au Au1 2 0.0000 0.0000 0.0000 1.0
S S2 4 0.0227 0.0000 0.2389 1.0
S S3 4 0.1686 0.5000 0.5342 1.0
S S4 4 0.2113 0.0000 0.1416 1.0
] | [0.149,0.397,0.343,0.107,0.484,0.352,0.496,0.195,0.376,0.415,0.418,0.581,0.313,0.309,0.332,0.482,0.611,0.606,0.529,0.617,1.0,0.242,0.219,0.159,0.145,0.141,0.128,0.125,0.102,0.095,0.09,0.067,0.063,0.062,0.06,0.056,0.053,0.053,0.051,0.051] |
Subsets and Splits
TiO2 XRD Data
Retrieves all records from the dataset where the "Reduced Formula" is 'TiO2', providing a basic filter on a specific material.