ids stringlengths 4 10 | material_id stringlengths 4 10 | pretty_formula stringlengths 1 17 | cif stringlengths 689 1.73k | cif.conv stringlengths 696 5.07k | pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | formation_energy_per_atom float64 -5.15 0.08 | band_gap float64 0 11.8 | e_above_hull float64 0 0.08 | spacegroup.number int64 1 229 | spacegroup.number.conv int64 1 229 | elements listlengths 1 7 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-22383 | mp-22383 | Pu(CoSi)2 | # generated using pymatgen
data_Pu(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64237011
_cell_length_b 5.64237011
_cell_length_c 5.64237011
_cell_angle_alpha 139.88900521
_cell_angle_beta 139.88900521
_cell_angle_gamma 58.02186714
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Pu(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86987800
_cell_length_b 3.86987800
_cell_length_c 9.86881200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
2.605288946910099,
0.9006957548215626,
1.4940870932331822
],
[
0.5454427148914219,
2.7020872644646876,
1.4940870933706527
],
[
1.9772322021685589,
2.2609156754040285,
-0.2262979282991532
],
[
1.1734994596329615,
1.341867343882221... | [
[
3.635212062919437,
0,
-1.3270979618355518
],
[
-0.4844804011179164,
3.6027830192862504,
-1.327097961560612
],
[
0,
0,
5.642370109999999
]
] | [
94,
27,
27,
14,
14
] | [
1,
1,
1
] | -0.624075 | 0 | 0 | 139 | 139 | [
"Co",
"Pu",
"Si"
] |
mp-1209003 | mp-1209003 | Sc5Ru3 | # generated using pymatgen
data_Sc5Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86145900
_cell_length_b 7.77230289
_cell_length_c 7.77230289
_cell_angle_alpha 120.00000753
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc5Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77230245
_cell_length_b 7.77230245
_cell_length_c 5.86145900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3738518945898497e-16,
2.243670412638777,
3.886151739870566
],
[
-2.7477037891797e-16,
4.487340825277554,
5.897411304528051e-7
],
[
2.930729499999999,
4.487340825277554,
5.897411308968943e-7
],
[
2.9307294999999995,
2.243670412638777,
3.886151739870565... | [
[
5.861459,
0,
3.5891085013417227e-16
],
[
-4.12155568376955e-16,
6.7310112379163325,
-3.8861505603883044
],
[
0,
0,
7.772302890000001
]
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.456244 | 0 | 0.012594 | 193 | 193 | [
"Ru",
"Sc"
] |
mp-20434 | mp-20434 | GdSnAu | # generated using pymatgen
data_GdSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74203768
_cell_length_b 4.74203768
_cell_length_c 7.51092500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999548
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74203768
_cell_length_b 4.74203768
_cell_length_c 7.51092500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0.7440772960499991
],
[
0,
0,
4.49953979605
],
[
8.607174971281293e-16,
2.7378166687063383,
6.574755797075001
],
[
2.3710190019874755,
1.3689083343531687,
2.819293297075001
],
[
2.3710190019874755,
1.3689083343531687,
5.862089189375... | [
[
4.742038003974949,
0,
1.343310038282253e-15
],
[
-2.3710190019874733,
4.106725003059507,
2.9036606331240706e-16
],
[
0,
0,
7.510925
]
] | [
64,
64,
50,
50,
79,
79
] | [
1,
1,
1
] | -0.828586 | 0 | 0.015004 | 186 | 186 | [
"Au",
"Gd",
"Sn"
] |
mp-6800 | mp-6800 | KLiSO4 | # generated using pymatgen
data_KLiSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21389070
_cell_length_b 5.21389070
_cell_length_c 8.81270000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000887
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KLiSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21389070
_cell_length_b 5.21389070
_cell_length_c 8.81270000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
7.223875942399999
],
[
0,
0,
2.8175259423999996
],
[
2.6069450004868204,
1.5051206668489798,
4.465976728200001
],
[
-1.2291608472149403e-15,
3.0102413336979597,
0.05962672820000114
],
[
2.6069450004868204,
1.5051206668489798,
1.0305... | [
[
5.213890000973643,
0,
1.4769748304287017e-15
],
[
-2.606945000486823,
4.515362000546939,
3.1925872784295764e-16
],
[
0,
0,
8.8127
]
] | [
19,
19,
3,
3,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.377677 | 5.3317 | 0 | 159 | 159 | [
"K",
"Li",
"O",
"S"
] |
mp-7601 | mp-7601 | NbGaO4 | # generated using pymatgen
data_NbGaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63458348
_cell_length_b 6.63458348
_cell_length_c 6.72708478
_cell_angle_alpha 72.83861435
_cell_angle_beta 72.83861435
_cell_angle_gamma 33.67182103
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbGaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.70042601
_cell_length_b 3.84317200
_cell_length_c 6.72708478
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.95545635
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.921586001056035,
4.792418882720832,
3.6063851978526618
],
[
2.5219283440827913e-16,
1.2485163249885431,
1.1630716783076727
],
[
1.9215860010560353,
3.6592844201995383,
0.05141624524253081
],
[
-3.0023228767791114e-16,
2.3816507875098365,
4.718040630917... | [
[
3.8431720021120714,
0,
2.3532641454796364e-16
],
[
-1.9215860010560366,
6.040935207709374,
-1.9576279038396647
],
[
0,
0,
6.72708478
]
] | [
41,
41,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.724293 | 3.4496 | 0 | 12 | 12 | [
"Nb",
"Ga",
"O"
] |
mp-980108 | mp-980108 | Sm2MgIrO6 | # generated using pymatgen
data_Sm2MgIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76019400
_cell_length_b 5.42801400
_cell_length_c 9.48535488
_cell_angle_alpha 55.32603660
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sm2MgIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42801400
_cell_length_b 5.76019400
_cell_length_c 9.48535488
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.67396340
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.606885276937593,
5.367976630346,
1.9678547110643172
],
[
0.10709925770610934,
2.4878796303460002,
1.943610797173017
],
[
5.3208698115812965,
3.2723143696539996,
5.879320219301651
],
[
2.821083792349813,
0.392217369654,
5.8550763054103525
],
[
2... | [
[
5.427969069287406,
0,
0.02208544894771133
],
[
-3.5271015722838946e-16,
5.760194,
3.5271015722838946e-16
],
[
0,
0,
7.800845567526958
]
] | [
62,
62,
62,
62,
12,
12,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.914341 | 0 | 0.005577 | 14 | 14 | [
"Ir",
"Mg",
"O",
"Sm"
] |
mp-1183073 | mp-1183073 | Ac2TlIn | # generated using pymatgen
data_Ac2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85059868
_cell_length_b 5.85059868
_cell_length_c 5.85059868
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ac2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27399600
_cell_length_b 8.27399600
_cell_length_c 8.27399600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6889223614092344,
1.1942484546500673,
2.925299339999999
],
[
5.066767084227703,
3.5827453639502007,
8.77589802
],
[
0,
0,
0
],
[
3.3778447228184687,
2.388496909300134,
5.85059868
]
] | [
[
5.0667670842277035,
0,
2.9252993400000005
],
[
1.6889223614092335,
4.776993818600268,
2.9252993400000005
],
[
0,
0,
5.850598679999999
]
] | [
89,
89,
81,
49
] | [
1,
1,
1
] | -0.373683 | 0 | 0 | 225 | 225 | [
"Ac",
"In",
"Tl"
] |
mp-1211838 | mp-1211838 | K3RhF6 | # generated using pymatgen
data_K3RhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72933104
_cell_length_b 8.07979644
_cell_length_c 6.64513193
_cell_angle_alpha 127.63617351
_cell_angle_beta 77.43924681
_cell_angle_gamma 111.50045689
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K3RhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.07979644
_cell_length_b 10.52467775
_cell_length_c 6.72933104
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.50045689
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.7894317420722233e-17,
5.2192967827992204e-17,
3.36466552
],
[
3.223718152210154,
6.691377623475621e-17,
5.971247452537795
],
[
-1.0517761066844444,
3.0677513541176737,
-0.7225740394542756
],
[
0,
0,
0
],
[
5.631660219162713,
1.371843186037... | [
[
6.447436304420308,
0,
-1.51616717492441
],
[
-2.103552213368889,
6.1355027082353475,
-1.4451480789085511
],
[
0,
0,
6.72933104
]
] | [
19,
19,
19,
45,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.581777 | 2.0571 | 0.023215 | 12 | 12 | [
"F",
"K",
"Rh"
] |
mp-23405 | mp-23405 | Cs2TeBr6 | # generated using pymatgen
data_Cs2TeBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96104231
_cell_length_b 7.96104231
_cell_length_c 7.96104231
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs2TeBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.25861401
_cell_length_b 11.25861401
_cell_length_c 11.25861401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.2981549603542524,
1.625040956683989,
3.9805211550000013
],
[
6.894464881062751,
4.875122870051973,
11.941563465
],
[
0,
0,
0
],
[
5.773654706897982,
1.5850649491495643,
5.9218213222935
],
[
2.241620348329536,
1.5850649491495643,
7.96104... | [
[
6.89446488106275,
0,
3.980521155000001
],
[
2.29815496035425,
6.500163826735965,
3.9805211550000004
],
[
0,
0,
7.961042309999999
]
] | [
55,
55,
52,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.457295 | 2.2091 | 0 | 225 | 225 | [
"Br",
"Cs",
"Te"
] |
mp-568168 | mp-568168 | Rb(In3Au2)2 | # generated using pymatgen
data_Rb(In3Au2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31356793
_cell_length_b 8.31356793
_cell_length_c 4.55275400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999942
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Rb(In3Au2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31356793
_cell_length_b 8.31356793
_cell_length_c 4.55275400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
4.552754000000001,
3.3496960355065086,
5.801843655591976
],
[
2.2763770000000023,
5.774316370984162,
1.6878412866155448
],
[
4.552754000000001,
3.349696035506509,
2.5117158930227554
],
[
2.2763770000000023,
5.774316370984162,
... | [
[
4.552754,
0,
2.7877578067026547e-16
],
[
2.7564779855303726e-15,
7.199761065546358,
-4.156784037882528
],
[
0,
0,
8.31356793
]
] | [
37,
49,
49,
49,
49,
49,
49,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.251289 | 0 | 0 | 187 | 187 | [
"Au",
"In",
"Rb"
] |
mp-862963 | mp-862963 | PmSnPd2 | # generated using pymatgen
data_PmSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89046505
_cell_length_b 4.89046505
_cell_length_c 4.89046505
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PmSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91616200
_cell_length_b 6.91616200
_cell_length_c 6.91616200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8235113130799565,
1.9965239962357693,
4.8904650499999995
],
[
0,
0,
0
],
[
4.235266969619935,
2.994785994353655,
7.335697575
],
[
1.4117556565399776,
0.9982619981178842,
2.4452325249999998
]
] | [
[
4.235266969619935,
0,
2.4452325250000007
],
[
1.4117556565399771,
3.9930479924715403,
2.445232525
],
[
0,
0,
4.8904650499999995
]
] | [
61,
50,
46,
46
] | [
1,
1,
1
] | -0.809019 | 0 | 0 | 225 | 225 | [
"Pd",
"Pm",
"Sn"
] |
mp-1227028 | mp-1227028 | CaYbAl4 | # generated using pymatgen
data_CaYbAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65385895
_cell_length_b 5.65385895
_cell_length_c 5.65385895
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaYbAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99576401
_cell_length_b 7.99576401
_cell_length_c 7.99576401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.896385480114012,
3.462267376291968,
8.480788425
],
[
0,
0,
0
],
[
3.264260250999662,
4.040775324018343,
5.653858950000002
],
[
2.447505613961297,
1.7306443543568024,
4.239198421332077
],
[
2.447505613961298,
1.7306443543568013,
7.068519... | [
[
4.896385480114012,
0,
2.8269294750000005
],
[
1.6321284933713376,
4.616356501722623,
2.8269294750000005
],
[
0,
0,
5.65385895
]
] | [
20,
70,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.334639 | 0 | 0.001072 | 216 | 216 | [
"Al",
"Ca",
"Yb"
] |
mp-1025368 | mp-1025368 | Ti2VS4 | # generated using pymatgen
data_Ti2VS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71552067
_cell_length_b 6.71552067
_cell_length_c 6.01060901
_cell_angle_alpha 64.07738331
_cell_angle_beta 64.07738331
_cell_angle_gamma 28.95604356
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2VS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.00451999
_cell_length_b 3.35787600
_cell_length_c 6.01060901
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.83962169
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.6395926551103626,
1.5048722968913957,
2.4770406871752146
],
[
1.933186463223963,
3.8582367060252274,
0.7714032135706053
],
[
0,
0,
0
],
[
0.07650521394006299,
2.384352452952684,
0.29629253274942835
],
[
2.4962739043942626,
2.978756549963938... | [
[
3.2512419888188817,
0,
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],
[
-0.6784628704845561,
5.363109002916622,
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],
[
0,
0,
6.71552067
]
] | [
22,
22,
23,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.574535 | 0 | 0 | 12 | 12 | [
"S",
"Ti",
"V"
] |
mp-853240 | mp-853240 | LiCoO2 | # generated using pymatgen
data_LiCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84841507
_cell_length_b 5.78492064
_cell_length_c 5.84794773
_cell_angle_alpha 120.32571587
_cell_angle_beta 89.55186719
_cell_angle_gamma 59.97640132
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78803351
_cell_length_b 5.81485302
_cell_length_c 8.23817058
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5186613805488864,
0.00010457076393815496,
1.4853893240737277
],
[
2.5186613451516413,
0.00011883041356632906,
-1.4084303721776577
],
[
5.037412171820112,
0.000042778948883886215,
2.970953427908992
],
[
1.6732106169040075,
2.3767698806877737,
0.07014935... | [
[
5.037608744752889,
0,
-2.81709814380237
],
[
-1.6910019962867018,
4.753216542650647,
-2.8306804055429216
],
[
0,
0,
5.788033512636961
]
] | [
3,
3,
3,
3,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.715035 | 1.8839 | 0.036891 | 74 | 74 | [
"Co",
"Li",
"O"
] |
mp-1217530 | mp-1217530 | TbGaAu | # generated using pymatgen
data_TbGaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72127658
_cell_length_b 5.72127658
_cell_length_c 7.17728672
_cell_angle_alpha 52.30755499
_cell_angle_beta 52.30755499
_cell_angle_gamma 46.67087905
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbGaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.50657001
_cell_length_b 4.53255000
_cell_length_c 7.17728672
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.75076356
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.668147244380117,
1.1698761444590535,
5.338696315537503
],
[
3.4167388871558044,
4.062947170724691,
3.563057558337643
],
[
3.915289870319557,
1.0952351526912723,
2.3805083585319022
],
[
2.169596261216364,
4.13758816249247,
6.521245515343244
],
[
... | [
[
4.176555218965294,
0,
1.7607941479262752
],
[
1.9083309125706267,
5.232823315183743,
1.3072256825251243
],
[
0,
0,
5.833734043423746
]
] | [
65,
65,
31,
31,
79,
79
] | [
1,
1,
1
] | -0.790898 | 0 | 0 | 12 | 12 | [
"Au",
"Ga",
"Tb"
] |
mp-1224076 | mp-1224076 | In2AgS3Cl | # generated using pymatgen
data_In2AgS3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75260552
_cell_length_b 7.75260552
_cell_length_c 7.75260610
_cell_angle_alpha 61.06252948
_cell_angle_beta 61.06252948
_cell_angle_gamma 61.06252687
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_In2AgS3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87677830
_cell_length_b 7.87677830
_cell_length_c 18.83600659
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.498512721278673,
3.206922178145984,
7.627438595401005
],
[
1.1061730246694292,
3.206922178145984,
5.751870822700502
],
[
5.604685745948102,
6.413844356291968,
9.503006368101508
],
[
4.498512721278673,
3.206922178145984,
3.751135545401004
],
[
8... | [
[
6.784679393218488,
0,
3.751135545401004
],
[
2.2123460493388585,
6.413844356291968,
3.751135545401004
],
[
0,
0,
7.7526061
]
] | [
49,
49,
49,
49,
47,
47,
16,
16,
16,
16,
16,
16,
17,
17
] | [
1,
1,
1
] | -0.881988 | 1.1023 | 0 | 166 | 166 | [
"Ag",
"Cl",
"In",
"S"
] |
mp-558281 | mp-558281 | SrCrF4 | # generated using pymatgen
data_SrCrF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88028198
_cell_length_b 6.88028198
_cell_length_c 6.88028198
_cell_angle_alpha 130.48641079
_cell_angle_beta 130.48641079
_cell_angle_gamma 72.63034537
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrCrF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76247600
_cell_length_b 5.76247600
_cell_length_c 11.08787000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.090036441105572,
3.8348793841781483,
-0.17956490547072068
],
[
1.0300121470351908,
1.2782931280593826,
2.233572358176426
],
[
4.676457849601208,
2.5565862561187656,
3.2605760843828637
],
[
1.5036150326099362,
5.113172512237531,
3.2605760846756944
],
... | [
[
5.232867111061654,
0,
-2.4131372639399777
],
[
-1.1128185229208907,
5.113172512237531,
-2.4131372633543164
],
[
0,
0,
6.8802819799999995
]
] | [
38,
38,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.545311 | 1.9179 | 0 | 140 | 140 | [
"Cr",
"F",
"Sr"
] |
mp-19344 | mp-19344 | Cr2NiO4 | # generated using pymatgen
data_Cr2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84841080
_cell_length_b 6.01276628
_cell_length_c 5.87476175
_cell_angle_alpha 60.74422480
_cell_angle_beta 90.00158908
_cell_angle_gamma 118.88815003
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86158628
_cell_length_b 5.86158628
_cell_length_c 8.73653174
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.583617642448437,
4.875589999822077,
3.1422469629047094
],
[
2.5602330086380127,
0,
-1.4128337577162517
],
[
-1.583636540652317,
4.875585124227203,
0.1364759858767942
],
[
4.328632385551815,
2.4377925621136005,
-1.2546036166264618
],
[
2.607075... | [
[
5.1204660172760255,
0,
-2.8257276322175926
],
[
-1.583660189836766,
4.875594875416954,
-2.869393774510077
],
[
0,
0,
6.011678508877596
]
] | [
24,
24,
24,
24,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.03389 | 0 | 0.006927 | 141 | 141 | [
"Cr",
"Ni",
"O"
] |
mp-9561 | mp-9561 | VS2 | # generated using pymatgen
data_VS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19388564
_cell_length_b 3.19388564
_cell_length_c 6.53755200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999259
_symmetry_Int_Tables_number 1
_chemical_formula_structural VS... | # generated using pymatgen
data_VS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19388564
_cell_length_b 3.19388564
_cell_length_c 6.53755200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VS... | [
[
0,
0,
0
],
[
-4.418265744828201e-17,
1.8439906651712585,
1.4657322335040013
],
[
1.596942998860963,
0.9219953325856293,
5.0718197664960005
]
] | [
[
3.193885997721926,
0,
9.047542677373398e-16
],
[
-1.5969429988609634,
2.7659859977568875,
1.9556909129343479e-16
],
[
0,
0,
6.537552
]
] | [
23,
16,
16
] | [
1,
1,
1
] | -1.184886 | 0 | 0.016732 | 164 | 164 | [
"V",
"S"
] |
mp-11740 | mp-11740 | KNdTe2 | # generated using pymatgen
data_KNdTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69024262
_cell_length_b 8.69024262
_cell_length_c 8.69024238
_cell_angle_alpha 30.85585835
_cell_angle_beta 30.85585835
_cell_angle_gamma 30.85586067
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KNdTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62366180
_cell_length_b 4.62366180
_cell_length_c 24.81024174
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2579268656871094,
1.9765276881186458,
5.575135352771622
],
[
0,
0,
0
],
[
1.706378291026012,
1.0352300949843982,
2.5070489637712514
],
[
4.809475440348207,
2.9178252812528935,
8.643221741771997
]
] | [
[
4.4570519114470635,
0,
1.230014162771622
],
[
2.0588018199271554,
3.9530553762372915,
1.230014162771622
],
[
0,
0,
8.69024238
]
] | [
19,
60,
52,
52
] | [
1,
1,
1
] | -1.622234 | 1.3249 | 0 | 166 | 166 | [
"K",
"Nd",
"Te"
] |
mp-1209866 | mp-1209866 | NdZr3F15 | # generated using pymatgen
data_NdZr3F15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51138471
_cell_length_b 7.51138471
_cell_length_c 7.51138477
_cell_angle_alpha 112.71184177
_cell_angle_beta 112.71184177
_cell_angle_gamma 112.71183800
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_NdZr3F15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.50638416
_cell_length_b 12.50638416
_cell_length_c 6.20960278
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-2.981744741592987,
6.253192161518504,
-2.900936625678659
],
[
2.5340020111987904,
2.693237357581696,
-2.3439734164552353
],
[
-0.45058989558933693,
3.559954803936807,
2.2672906769329866
],
[
3.819459834612327,
5.1898859059341036e-17,
2.1402410158356364
... | [
[
5.969183769982522,
0,
-1.7111434103736949
],
[
-2.9845920422512684,
6.253192161518504,
-2.900120410271911
],
[
0,
0,
7.51138471
]
] | [
60,
40,
40,
40,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.109672 | 5.7773 | 0.002588 | 160 | 160 | [
"F",
"Nd",
"Zr"
] |
mp-675692 | mp-675692 | LiTi2O4 | # generated using pymatgen
data_LiTi2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34922854
_cell_length_b 5.34922854
_cell_length_c 5.34922854
_cell_angle_alpha 137.95018124
_cell_angle_beta 135.33659134
_cell_angle_gamma 63.01152411
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiTi2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83832600
_cell_length_b 4.06507200
_cell_length_c 9.12137200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9676887750969959,
1.2020514832840485,
2.5176433500798487
],
[
0.04041134356711846,
2.2754465986427244,
0.10513850528793524
],
[
2.6642789518593077,
3.3095356155639406,
1.5824465589841243
],
[
1.9598254124889836,
2.4344718102408716,
-0.25033564793786595... | [
[
3.5827876697590737,
0,
-1.377090767141047
],
[
-0.5936860320293101,
3.713026491352753,
-1.5445975266458356
],
[
0,
0,
5.34922854
]
] | [
3,
22,
22,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.199857 | 0 | 0.046353 | 44 | 44 | [
"Li",
"O",
"Ti"
] |
mp-1210157 | mp-1210157 | NaCu2H3(SO5)2 | # generated using pymatgen
data_NaCu2H3(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45254531
_cell_length_b 5.45254531
_cell_length_c 7.66830387
_cell_angle_alpha 66.02704932
_cell_angle_beta 66.02704932
_cell_angle_gamma 70.52130223
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_NaCu2H3(SO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90438001
_cell_length_b 6.29547600
_cell_length_c 7.66830387
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.84117157
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
0,
0,
0
],
[
1.4681872569777856,
2.4399171224532354,
2.3516677564538186
],
[
1.137082574302981e-15,
2.495213210780579e-17,
3.693116654363489
],
[
2.193418749466699,
1.0137758047108303,
4.244573468507428
],
[
0.7429557644888726,
3.866058440195... | [
[
5.172457915005411,
0,
-1.725088251394949
],
[
-2.2360834010498403,
4.879834244906471,
-0.957809544424392
],
[
0,
0,
7.386233308726977
]
] | [
11,
29,
29,
1,
1,
1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.629692 | 0.5508 | 0.000242 | 12 | 12 | [
"Cu",
"H",
"Na",
"O",
"S"
] |
mp-3354 | mp-3354 | Ho3(GePd)4 | # generated using pymatgen
data_Ho3(GePd)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11491173
_cell_length_b 8.11491173
_cell_length_c 8.11491173
_cell_angle_alpha 150.20879543
_cell_angle_beta 128.05426268
_cell_angle_gamma 61.03670444
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ho3(GePd)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17201600
_cell_length_b 7.10777800
_cell_length_c 13.98145000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.2146048765084725,
2.3706003259016373,
3.970194419147886
],
[
-0.010787433577170507,
3.9654297957664753,
-0.04055468052360795
],
[
0,
0,
0
],
[
0.6963465174036756,
1.3771298109144419,
2.6178712171540166
],
[
2.5074709255276257,
4.95890031075... | [
[
4.031818791010996,
0,
-1.072452669264024
],
[
-0.8280013480796944,
6.336030121668112,
-3.112819322111695
],
[
0,
0,
8.114911729999998
]
] | [
67,
67,
67,
32,
32,
32,
32,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.896194 | 0 | 0.001669 | 71 | 71 | [
"Ge",
"Ho",
"Pd"
] |
mp-28928 | mp-28928 | DySBr | # generated using pymatgen
data_DySBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07858800
_cell_length_b 5.36274100
_cell_length_c 9.11252000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | # generated using pymatgen
data_DySBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07858800
_cell_length_b 5.36274100
_cell_length_c 9.11252000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | [
[
0,
0,
1.1621743507200002
],
[
2.039294,
2.6813705,
7.95034564928
],
[
2.039294,
0,
8.43734605564
],
[
-1.641865900076569e-16,
2.6813705,
0.6751739443600002
],
[
-1.641865900076569e-16,
2.6813705,
5.9841007588
],
[
2.039294,
0,... | [
[
4.078588,
0,
2.497414869620402e-16
],
[
-3.283731800153138e-16,
5.362741,
3.283731800153138e-16
],
[
0,
0,
9.11252
]
] | [
66,
66,
16,
16,
35,
35
] | [
1,
1,
1
] | -2.371323 | 2.8778 | 0 | 59 | 59 | [
"Br",
"Dy",
"S"
] |
mp-1216144 | mp-1216144 | Y6CoNi | # generated using pymatgen
data_Y6CoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25347800
_cell_length_b 6.81652600
_cell_length_c 9.41218600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y6CoNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25347800
_cell_length_b 6.81652600
_cell_length_c 9.41218600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.011481226524,
4.612859025142,
0.6568576365680004
],
[
1.115257773476,
1.204596025142,
4.049235363432
],
[
4.211836249082,
2.192528771374,
5.318619240508
],
[
5.168380750918001,
5.600791771373999,
8.799659759492002
],
[
4.211836249082,
2.192... | [
[
6.253478,
0,
3.829150908119196e-16
],
[
-4.173918373602355e-16,
6.816526,
4.173918373602355e-16
],
[
0,
0,
9.412186
]
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
27,
27,
28,
28
] | [
1,
1,
1
] | -0.18105 | 0 | 0.01072 | 26 | 26 | [
"Co",
"Ni",
"Y"
] |
mp-22783 | mp-22783 | EuPAu | # generated using pymatgen
data_EuPAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33063258
_cell_length_b 4.33063258
_cell_length_c 8.27689200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000891
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuPAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33063258
_cell_length_b 4.33063258
_cell_length_c 8.27689200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
4.138446
],
[
0,
0,
0
],
[
3.7619226246665257e-16,
2.5002919980662943,
2.0692230000000005
],
[
2.165315998386882,
1.250145999033147,
6.207669000000001
],
[
2.165315998386882,
1.250145999033147,
2.069223000000001
],
[
3.76192... | [
[
4.330631996773763,
0,
1.2267682014560348e-15
],
[
-2.165315998386882,
3.7504379970994415,
2.651747663690122e-16
],
[
0,
0,
8.276892
]
] | [
63,
63,
15,
15,
79,
79
] | [
1,
1,
1
] | -0.914617 | 0 | 0 | 194 | 194 | [
"Au",
"Eu",
"P"
] |
mp-754810 | mp-754810 | Li2MnVP2(HO5)2 | # generated using pymatgen
data_Li2MnVP2(HO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50379297
_cell_length_b 7.33412261
_cell_length_c 5.16210665
_cell_angle_alpha 106.60166817
_cell_angle_beta 99.63314551
_cell_angle_gamma 107.65206049
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Li2MnVP2(HO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16210665
_cell_length_b 5.50379297
_cell_length_c 7.33412261
_cell_angle_alpha 107.65206049
_cell_angle_beta 106.60166817
_cell_angle_gamma 99.63314551
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
3.1112265322031605,
1.955685843676472,
4.308559156125167
],
[
0.37659382787981643,
3.0827915727270536,
-0.11831446590713693
],
[
-1.4564630183948108,
5.037656266935922,
1.9987527365355142
],
[
0.00013616744049732164,
0.00002518863397534966,
7.33369745297... | [
[
4.9469203948503635,
0,
-1.4748978517130427
],
[
-1.4586501906304241,
5.0377267951110545,
-1.6689473975579212
],
[
0,
0,
7.33412261
]
] | [
3,
3,
25,
23,
15,
15,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.407855 | 0.9977 | 0.026298 | 2 | 2 | [
"H",
"Li",
"Mn",
"O",
"P",
"V"
] |
mp-755018 | mp-755018 | RbTaO3 | # generated using pymatgen
data_RbTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09155295
_cell_length_b 4.09155295
_cell_length_c 4.09155242
_cell_angle_alpha 89.91297528
_cell_angle_beta 89.91297528
_cell_angle_gamma 89.91298191
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbTaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78193365
_cell_length_b 5.78193365
_cell_length_c 7.09753272
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.09347384028790569,
0.09333219937116684,
0.09361592135895382
],
[
2.0963488923628146,
2.093172294739307,
2.099535361379184
],
[
0.1588560777727315,
2.1758091993335578,
2.179354972156281
],
[
2.1791112066977774,
2.1758091993335578,
0.16216627761373703
... | [
[
4.091548230477062,
0,
0.006214526025473716
],
[
0.006204620687094455,
4.09154352598162,
0.006214526025473716
],
[
0,
0,
4.09155242
]
] | [
37,
73,
8,
8,
8
] | [
1,
1,
1
] | -2.981595 | 2.5625 | 0.052567 | 160 | 160 | [
"Rb",
"Ta",
"O"
] |
mp-7176 | mp-7176 | RbLaSe2 | # generated using pymatgen
data_RbLaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40321855
_cell_length_b 8.40321855
_cell_length_c 8.40321880
_cell_angle_alpha 30.92573163
_cell_angle_beta 30.92573163
_cell_angle_gamma 30.92573385
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbLaSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48082788
_cell_length_b 4.48082788
_cell_length_c 23.98527249
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
3.1563596781352,
1.9153500661651384,
5.396260047252211
],
[
1.4752509499636113,
0.8952154674249241,
3.07021591362121
],
[
4.837468406306789,
2.9354846649053528,
7.72230418088321
]
] | [
[
4.318637190857139,
0,
1.1946506472522107
],
[
1.9940821654132614,
3.8307001323302767,
1.1946506472522107
],
[
0,
0,
8.4032188
]
] | [
37,
57,
34,
34
] | [
1,
1,
1
] | -2.041055 | 2.3849 | 0 | 166 | 166 | [
"La",
"Rb",
"Se"
] |
mp-1188021 | mp-1188021 | ZrGaRh2 | # generated using pymatgen
data_ZrGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49565764
_cell_length_b 4.49565764
_cell_length_c 4.49565764
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35782001
_cell_length_b 6.35782001
_cell_length_c 6.35782001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.5955691486383983,
1.8353445460408044,
4.495657640000001
],
[
3.8933537229575967,
2.7530168190612074,
6.743486460000001
],
[
1.297784574319199,
0.9176722730204024,
2.2478288200000005
]
] | [
[
3.8933537229575963,
0,
2.2478288200000005
],
[
1.297784574319199,
3.6706890920816098,
2.2478288200000005
],
[
0,
0,
4.49565764
]
] | [
40,
31,
45,
45
] | [
1,
1,
1
] | -0.831962 | 0 | 0 | 225 | 225 | [
"Ga",
"Rh",
"Zr"
] |
mp-1219107 | mp-1219107 | SmCdIn | # generated using pymatgen
data_SmCdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90380414
_cell_length_b 4.90380414
_cell_length_c 7.64745400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000188
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmCdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90380414
_cell_length_b 4.90380414
_cell_length_c 7.64745400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
5.648225985504
],
[
0,
0,
1.999228014496
],
[
2.4519020003262835,
1.4156063335498137,
4.039545799334001
],
[
-5.277078774561301e-16,
2.8312126670996274,
3.607908200666001
],
[
-5.277078774561301e-16,
2.8312126670996274,
0.3970481642... | [
[
4.903804000652568,
0,
1.3891346156069452e-15
],
[
-2.4519020003262835,
4.24681900064944,
3.00271402184827e-16
],
[
0,
0,
7.647454
]
] | [
62,
62,
48,
48,
49,
49
] | [
1,
1,
1
] | -0.416348 | 0 | 0 | 164 | 164 | [
"Cd",
"In",
"Sm"
] |
mp-656887 | mp-656887 | Ni3O4 | # generated using pymatgen
data_Ni3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75836200
_cell_length_b 5.85756174
_cell_length_c 5.85755037
_cell_angle_alpha 118.56758674
_cell_angle_beta 119.44196936
_cell_angle_gamma 60.55805365
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ni3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98391660
_cell_length_b 8.26297001
_cell_length_c 2.87918100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
3.369948171137054,
2.4232666664544245,
2.8157692139466763
],
[
3.369944720736302,
2.423256973407145,
5.744538796832144
],
[
5.8772909787654655,
2.423256973407145,
7.159776576538491
],
[
5.877289414473701,
2.4232666664544245,
4.231004163177464
],
[
... | [
[
5.014692516058327,
0,
2.8304755594126947
],
[
1.725200375815029,
4.84652363986157,
2.801057266366125
],
[
0,
0,
5.85755037
]
] | [
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.04675 | 0.3954 | 0 | 65 | 65 | [
"Ni",
"O"
] |
mp-20007 | mp-20007 | MnNiGe | # generated using pymatgen
data_MnNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66568600
_cell_length_b 6.03433700
_cell_length_c 7.11139500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66568600
_cell_length_b 6.03433700
_cell_length_c 7.11139500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7492644999999998,
2.808398542811,
2.2916754843300002
],
[
0.9164215,
0.20876995718900002,
5.847372984330001
],
[
2.7492644999999993,
5.825567042811,
1.2640220156700004
],
[
0.9164214999999998,
3.2259384571889997,
4.81971951567
],
[
0.9164215,
... | [
[
3.665686,
0,
2.244585313289632e-16
],
[
-3.694965746013221e-16,
6.034337,
3.694965746013221e-16
],
[
0,
0,
7.111395
]
] | [
25,
25,
25,
25,
28,
28,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.259202 | 0 | 0 | 62 | 62 | [
"Mn",
"Ni",
"Ge"
] |
mp-761122 | mp-761122 | VOF3 | # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38242700
_cell_length_b 6.41910100
_cell_length_c 10.78271376
_cell_angle_alpha 67.33637657
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41910100
_cell_length_b 6.38242700
_cell_length_c 10.78271376
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.66362343
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.229240000065999,
5.673523992534833,
8.891686290918644
],
[
6.233799422451,
2.505835065325723,
-0.5665584451884771
],
[
3.153186999934,
2.5439841559338876,
4.50161688159821
],
[
0.1486275775489997,
5.635374901926668,
3.8235109641319562
],
[
0.58... | [
[
6.382427,
0,
3.908109398170822e-16
],
[
-3.832580943697479e-16,
6.259079673201891,
-1.424352236180332
],
[
0,
0,
10.204491054821201
]
] | [
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.689124 | 3.873 | 0.024953 | 7 | 7 | [
"F",
"O",
"V"
] |
mp-10847 | mp-10847 | NiSbSe | # generated using pymatgen
data_NiSbSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12153300
_cell_length_b 6.12153300
_cell_length_c 6.12153300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NiSbSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12153300
_cell_length_b 6.12153300
_cell_length_c 6.12153300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.063335585769,
6.063335585769,
6.063335585769001
],
[
3.1189639142310006,
0.058197414231,
3.0025690857690006
],
[
3.002569085769,
3.1189639142310006,
0.058197414231000374
],
[
0.05819741423099982,
3.002569085769,
3.1189639142310006
],
[
2.256727... | [
[
6.121533,
0,
3.748357897162447e-16
],
[
-3.748357897162447e-16,
6.121533,
3.748357897162447e-16
],
[
0,
0,
6.121533
]
] | [
28,
28,
28,
28,
51,
51,
51,
51,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.51863 | 0 | 0 | 198 | 198 | [
"Ni",
"Sb",
"Se"
] |
mp-1112498 | mp-1112498 | Cs2TlBiBr6 | # generated using pymatgen
data_Cs2TlBiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55461602
_cell_length_b 8.55461602
_cell_length_c 8.55461602
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2TlBiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.09805400
_cell_length_b 12.09805400
_cell_length_c 12.09805400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.469504930980442,
1.746203682869889,
4.277308010000001
],
[
7.408514792941325,
5.238611048609663,
12.831924029999998
],
[
4.9390098619608835,
3.492407365739775,
8.55461602
],
[
0,
0,
0
],
[
3.644011354174464,
5.323811818704252,
6.3116128... | [
[
7.408514792941326,
0,
4.2773080100000005
],
[
2.46950493098044,
6.98481473147955,
4.27730801
],
[
0,
0,
8.554616019999997
]
] | [
55,
55,
81,
83,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.553202 | 1.7293 | 0.006908 | 225 | 225 | [
"Bi",
"Br",
"Cs",
"Tl"
] |
mp-754679 | mp-754679 | Li5V2Fe3O10 | # generated using pymatgen
data_Li5V2Fe3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16595000
_cell_length_b 5.21108432
_cell_length_c 7.81858980
_cell_angle_alpha 102.26028986
_cell_angle_beta 109.11835318
_cell_angle_gamma 99.62090903
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li5V2Fe3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16595000
_cell_length_b 5.21108432
_cell_length_c 7.81858980
_cell_angle_alpha 102.26028986
_cell_angle_beta 109.11835318
_cell_angle_gamma 99.62090903
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0.2584127999615997,
2.44518839519965,
2.3154150782721117
],
[
1.2697884712263696,
2.428128449071166,
4.930799514078147
],
[
0,
0,
3.9092949
],
[
2.3058787408993573,
2.4939564120031745,
0.0892451072020574
],
[
3.3172544121641274,
2.47689646587... | [
[
4.881017110405481,
0,
-1.691954896097683
],
[
-1.3053498982797538,
4.922084861074341,
-1.1065902826221137
],
[
0,
0,
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]
] | [
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3,
3,
3,
3,
23,
23,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.146445 | 1.0243 | 0.049038 | 2 | 2 | [
"Fe",
"Li",
"O",
"V"
] |
mp-1206542 | mp-1206542 | DyCdAu | # generated using pymatgen
data_DyCdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88164853
_cell_length_b 7.88164853
_cell_length_c 3.84849900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000442
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyCdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88164853
_cell_length_b 7.88164853
_cell_length_c 3.84849900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.848499000000001,
2.7786226795139535,
1.6042388377975605
],
[
1.1350391342322614e-31,
7.11327792956818e-17,
4.673171283110539
],
[
1.5494542444298677e-15,
4.047084867157119,
-2.3365853293487584
],
[
1.924249500000002,
5.028553355292953,
2.90323715054009... | [
[
3.848499,
0,
2.3565259909358947e-16
],
[
2.613269026121433e-15,
6.825707546671073,
-3.9408237384406597
],
[
0,
0,
7.8816485300000005
]
] | [
66,
66,
66,
48,
48,
48,
79,
79,
79
] | [
1,
1,
1
] | -0.657237 | 0 | 0 | 189 | 189 | [
"Au",
"Cd",
"Dy"
] |
mp-1106049 | mp-1106049 | CoAgO2 | # generated using pymatgen
data_CoAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04374879
_cell_length_b 3.04374879
_cell_length_c 24.94070600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001712
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CoAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04374879
_cell_length_b 3.04374879
_cell_length_c 24.94070600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0940330114531955e-16,
1.7573093348309545,
3.1175633092939994
],
[
1.5218740011865102,
0.8786546674154772,
21.823142690706
],
[
1.5218740011865102,
0.8786546674154772,
15.587916309294002
],
[
1.0940330114531955e-16,
1.7573093348309545,
9.352789690706
... | [
[
3.043748002373021,
0,
8.622236351041342e-16
],
[
-1.5218740011865102,
2.6359640022464315,
1.8637586065410647e-16
],
[
0,
0,
24.940706
]
] | [
27,
27,
27,
27,
47,
47,
47,
47,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.937151 | 1.218 | 0.077336 | 194 | 194 | [
"Ag",
"Co",
"O"
] |
mp-1080028 | mp-1080028 | Sr2ZrTiO6 | # generated using pymatgen
data_Sr2ZrTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74935971
_cell_length_b 5.74935971
_cell_length_c 5.74935971
_cell_angle_alpha 120.33852865
_cell_angle_beta 120.33852865
_cell_angle_gamma 89.41464450
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr2ZrTiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71991600
_cell_length_b 5.71991600
_cell_length_c 8.17225000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.016840319843910045,
3.5145864706810936,
0.02936831329043489
],
[
3.3136266943735007,
1.1715288235603643,
0.029368312909168318
],
[
1.6652335071087054,
2.3430576471207285,
2.904048168099802
],
[
0,
0,
0
],
[
2.5236214144190727,
3.55084763082... | [
[
4.962019881638296,
0,
-2.8453115422814648
],
[
-1.6315528674208857,
4.686115294241458,
-2.845311541518931
],
[
0,
0,
5.74935971
]
] | [
38,
38,
40,
22,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.590232 | 2.5161 | 0.017015 | 87 | 87 | [
"O",
"Sr",
"Ti",
"Zr"
] |
mp-3143 | mp-3143 | Na2SO4 | # generated using pymatgen
data_Na2SO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35490331
_cell_length_b 5.35490331
_cell_length_c 7.02748500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.55854500
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2SO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71028000
_cell_length_b 9.06050000
_cell_length_c 7.02748500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9356404584980464,
0.8944747282247865,
1.7568712500000003
],
[
-0.8910198779237981,
3.936424066985693,
5.270613750000001
],
[
1.5223102902871242,
2.4154493976052396,
3.5137425000000007
],
[
1.5223102902871242,
2.4154493976052396,
3.2789325991675333e-16
... | [
[
5.35490331,
0,
3.2789325991675333e-16
],
[
-2.3102827294257517,
4.830898795210479,
3.2789325991675333e-16
],
[
0,
0,
7.027485
]
] | [
11,
11,
11,
11,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.278714 | 4.9874 | 0.003928 | 63 | 63 | [
"Na",
"O",
"S"
] |
mp-696736 | mp-696736 | RbBe2F5 | # generated using pymatgen
data_RbBe2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72205600
_cell_length_b 4.73865304
_cell_length_c 6.21221631
_cell_angle_alpha 91.04569164
_cell_angle_beta 91.32403590
_cell_angle_gamma 119.54003970
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbBe2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72205600
_cell_length_b 4.73865304
_cell_length_c 6.21221631
_cell_angle_alpha 91.04569164
_cell_angle_beta 91.32403590
_cell_angle_gamma 119.54003970
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.317421730556474,
4.118700855543367,
5.960855517724522
],
[
-0.20476953317752444,
2.847530460493311,
2.375521302555953
],
[
2.1291331718941247,
1.4514741614386935,
3.5095663876700898
],
[
0.06113745282117283,
2.7476299778639937,
0.8949152976389113
],
... | [
[
4.72079522941593,
0,
-0.10911126916959618
],
[
-2.3389287388583404,
4.120287166102316,
-0.08647922812049369
],
[
0,
0,
6.21221631
]
] | [
37,
4,
4,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.469842 | 7.3021 | 0 | 1 | 1 | [
"Be",
"F",
"Rb"
] |
mp-1218140 | mp-1218140 | TaAl4Ni15 | # generated using pymatgen
data_TaAl4Ni15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57344300
_cell_length_b 3.57344300
_cell_length_c 17.77109900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_TaAl4Ni15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57344300
_cell_length_b 3.57344300
_cell_length_c 17.77109900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0,
0,
3.634918360559
],
[
0,
0,
7.119653163469
],
[
0,
0,
10.651445836531
],
[
0,
0,
14.136180639441
],
[
1.7867215,
1.7867215,
2.1881027659427578e-16
],
[
1.7867215,
1.7867215,
3.602343936092
... | [
[
3.573443,
0,
2.1881027659427578e-16
],
[
-2.1881027659427578e-16,
3.573443,
2.1881027659427578e-16
],
[
0,
0,
17.771099
]
] | [
73,
13,
13,
13,
13,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.430869 | 0 | 0.005409 | 123 | 123 | [
"Al",
"Ni",
"Ta"
] |
mp-567114 | mp-567114 | Sr(BiPd)2 | # generated using pymatgen
data_Sr(BiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84886300
_cell_length_b 4.95659700
_cell_length_c 10.94894663
_cell_angle_alpha 87.80609607
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr(BiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95659700
_cell_length_b 4.84886300
_cell_length_c 10.94894663
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.19390393
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.6366472499999998,
1.2866314037353386,
8.308281541227979
],
[
1.2122157499999997,
3.6663323862917587,
2.4509191663141494
],
[
3.6366472499999998,
1.0347434772297215,
1.2690760620929065
],
[
1.2122157499999997,
3.918220312797377,
9.490124645449223
],
... | [
[
4.848863,
0,
2.9690722762270163e-16
],
[
-3.0328156258747145e-16,
4.952963790027098,
-0.18974592245787247
],
[
0,
0,
10.94894663
]
] | [
38,
38,
83,
83,
83,
83,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.599733 | 0 | 0 | 11 | 11 | [
"Bi",
"Pd",
"Sr"
] |
mp-1207910 | mp-1207910 | Y(Fe2Ge)2 | # generated using pymatgen
data_Y(Fe2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47748700
_cell_length_b 7.47748700
_cell_length_c 3.75466000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Y(Fe2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47748700
_cell_length_b 7.47748700
_cell_length_c 3.75466000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
1.8773299999999997,
3.7387434999999996,
3.7387435
],
[
-2.6880601743860084e-16,
4.3899354103690005,
1.0792929960930002
],
[
-1.8905800857219617e-16,
3.087551589631,
6.398194003907
],
[
1.8773299999999997,
4.818036496093,
6.82... | [
[
3.75466,
0,
2.2990661754433003e-16
],
[
-4.578640260107972e-16,
7.477487,
4.578640260107972e-16
],
[
0,
0,
7.477487
]
] | [
39,
39,
26,
26,
26,
26,
26,
26,
26,
26,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.291606 | 0 | 0.036786 | 136 | 136 | [
"Fe",
"Ge",
"Y"
] |
mp-1185777 | mp-1185777 | Mg2Sc | # generated using pymatgen
data_Mg2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17855272
_cell_length_b 6.17855272
_cell_length_c 7.59898401
_cell_angle_alpha 75.32670661
_cell_angle_beta 75.32670661
_cell_angle_gamma 30.37411928
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mg2Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.92554201
_cell_length_b 3.23720600
_cell_length_c 7.59898401
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.21689782
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6186030010480794,
5.431618302151346,
3.792931020458563
],
[
1.6186030010480787,
2.2318299926852125,
4.250318111850045
],
[
4.914500333672893e-16,
3.521881053851245,
1.7835948991911545
],
[
6.176211892050958e-18,
0.3220927443851117,
2.2409819905826365
... | [
[
3.237206002096158,
0,
1.98221698432383e-16
],
[
-1.6186030010480787,
5.753711046536457,
-1.5650709989588012
],
[
0,
0,
7.59898401
]
] | [
12,
12,
12,
12,
21,
21
] | [
1,
1,
1
] | -0.020248 | 0 | 0.019195 | 12 | 12 | [
"Mg",
"Sc"
] |
mp-977540 | mp-977540 | CaBiPd2 | # generated using pymatgen
data_CaBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91739592
_cell_length_b 4.91739592
_cell_length_c 4.91739592
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95424800
_cell_length_b 6.95424800
_cell_length_c 6.95424800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.839059858123967,
2.0075184778739743,
4.91739592
],
[
4.258589787185951,
3.0112777168109623,
7.37609388
],
[
1.4195299290619836,
1.0037592389369874,
2.4586979600000007
]
] | [
[
4.258589787185951,
0,
2.4586979600000003
],
[
1.4195299290619838,
4.0150369557479495,
2.4586979600000003
],
[
0,
0,
4.91739592
]
] | [
20,
83,
46,
46
] | [
1,
1,
1
] | -0.611174 | 0 | 0.011594 | 225 | 225 | [
"Bi",
"Ca",
"Pd"
] |
mp-1223389 | mp-1223389 | KNaTi4(BiO6)2 | # generated using pymatgen
data_KNaTi4(BiO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76605161
_cell_length_b 5.76605161
_cell_length_c 7.77402300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 95.15831599
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_KNaTi4(BiO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77922199
_cell_length_b 8.51311399
_cell_length_c 7.77402300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
-0.4236822857790532,
5.656134065678579,
3.8870115000000003
],
[
2.828384293015757,
2.68441914709063,
7.774023
],
[
2.505585719895475,
5.613930966919207,
1.9233943524990005
],
[
-0.11828539883358283,
2.7425237808159406,
1.923394352499001
],
[
2.50... | [
[
5.76605161,
0,
3.530688323952471e-16
],
[
-0.5184143252875781,
5.742699518216169,
3.530688323952471e-16
],
[
0,
0,
7.774023
]
] | [
19,
11,
22,
22,
22,
22,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.831716 | 2.3229 | 0.024731 | 38 | 38 | [
"Bi",
"K",
"Na",
"O",
"Ti"
] |
mp-753619 | mp-753619 | BaSrO2 | # generated using pymatgen
data_BaSrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84185700
_cell_length_b 3.84185700
_cell_length_c 5.42779800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaSrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84185700
_cell_length_b 3.84185700
_cell_length_c 5.42779800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9209284999999998,
1.9209285,
2.7138990000000005
],
[
0,
0,
0
],
[
1.9209284999999998,
1.9209285,
2.3524589389159267e-16
],
[
0,
0,
2.713899
]
] | [
[
3.841857,
0,
2.3524589389159267e-16
],
[
-2.3524589389159267e-16,
3.841857,
2.3524589389159267e-16
],
[
0,
0,
5.427798
]
] | [
56,
38,
8,
8
] | [
1,
1,
1
] | -2.896833 | 2.2833 | 0.053534 | 123 | 123 | [
"Ba",
"Sr",
"O"
] |
mp-5491 | mp-5491 | MnAlAu2 | # generated using pymatgen
data_MnAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52814495
_cell_length_b 4.52814495
_cell_length_c 4.52814495
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40376400
_cell_length_b 6.40376400
_cell_length_c 6.40376400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.614325705812144,
1.8486074348100752,
4.528144950000001
],
[
0,
0,
0
],
[
1.3071628529060721,
0.9243037174050381,
2.264072475000001
],
[
3.9214885587182153,
2.7729111522151118,
6.7922174250000005
]
] | [
[
3.921488558718216,
0,
2.2640724750000003
],
[
1.3071628529060708,
3.6972148696201477,
2.2640724750000008
],
[
0,
0,
4.528144949999999
]
] | [
25,
13,
79,
79
] | [
1,
1,
1
] | -0.247918 | 0 | 0 | 225 | 225 | [
"Mn",
"Al",
"Au"
] |
mp-1078012 | mp-1078012 | Cr3Te4 | # generated using pymatgen
data_Cr3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30350655
_cell_length_b 7.30350655
_cell_length_c 6.98360386
_cell_angle_alpha 62.94916168
_cell_angle_beta 62.94916168
_cell_angle_gamma 31.90269485
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.04457599
_cell_length_b 4.01431400
_cell_length_c 6.98360386
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.22877573
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.199714806784033,
4.431359049751738,
0.392468848450382
],
[
0.7522414722620288,
1.7216569470043233,
2.631810199380564
],
[
1.5612682949696186,
6.000931900364243,
-1.8412155514530992
],
[
1.3906879840764437,
0.1520840963918194,
... | [
[
3.859744467599082,
0,
-1.1032178010197413
],
[
-0.90778818855302,
6.153015996756062,
-3.1760097011493107
],
[
0,
0,
7.30350655
]
] | [
24,
24,
24,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.427069 | 0 | 0.016268 | 12 | 12 | [
"Cr",
"Te"
] |
mp-12635 | mp-12635 | TiAu4 | # generated using pymatgen
data_TiAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08100331
_cell_length_b 5.08100331
_cell_length_c 5.08100331
_cell_angle_alpha 98.97792252
_cell_angle_beta 98.97792252
_cell_angle_gamma 133.46349327
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiAu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60118399
_cell_length_b 6.60118399
_cell_length_c 4.01436400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
2.953938685622311,
3.7895763314421624,
3.292568082883896
],
[
2.5778473072721027,
0.8781656348233655,
4.167165958775209
],
[
1.497022988997184,
1.8578546574130057,
1.5996463447986793
],
[
4.03476300389723,
2.8098873088525225,
... | [
[
3.6878573284491667,
0,
1.5858204877094768
],
[
1.843928664445246,
4.667741966265528,
0.7929102439496286
],
[
0,
0,
5.08100331
]
] | [
22,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.278996 | 0 | 0 | 87 | 87 | [
"Ti",
"Au"
] |
mvc-16738 | mvc-16738 | Li(TiS2)2 | # generated using pymatgen
data_Li(TiS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18967649
_cell_length_b 7.18967649
_cell_length_c 7.18967649
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li(TiS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.16773800
_cell_length_b 10.16773800
_cell_length_c 10.16773800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.226442485331736,
4.4027597040460895,
10.784514735
],
[
0,
0,
0
],
[
3.113221242665868,
2.201379852023046,
8.987095612500001
],
[
4.150961656887826,
5.136552988053773,
7.189676490000002
],
[
6.226442485331737,
2.201379852023046,
7.189676... | [
[
6.226442485331735,
0,
3.594838245000001
],
[
2.075480828443912,
5.870346272061453,
3.5948382450000005
],
[
0,
0,
7.189676489999999
]
] | [
3,
3,
22,
22,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.635852 | 0 | 0.043237 | 227 | 227 | [
"Li",
"S",
"Ti"
] |
mp-12894 | mp-12894 | Y2SO2 | # generated using pymatgen
data_Y2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81925761
_cell_length_b 3.81925761
_cell_length_c 6.63871200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999323
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2SO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81925761
_cell_length_b 3.81925761
_cell_length_c 6.63871200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0866700965785904e-16,
2.2050493340248796,
1.8726810745200007
],
[
1.9096290004094751,
1.10252466701244,
4.766030925480002
],
[
0,
0,
0
],
[
1.9096290004094751,
1.10252466701244,
2.456170749624
],
[
2.0866700965785904e-16,
2.2050493340248796... | [
[
3.81925800081895,
0,
1.081907738189651e-15
],
[
-1.9096290004094745,
3.30757400103732,
2.338620803602835e-16
],
[
0,
0,
6.638712
]
] | [
39,
39,
16,
8,
8
] | [
1,
1,
1
] | -3.550706 | 0.0339 | 0 | 164 | 164 | [
"O",
"S",
"Y"
] |
mp-1178488 | mp-1178488 | Bi3O4F | # generated using pymatgen
data_Bi3O4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.25935941
_cell_length_b 9.25935941
_cell_length_c 5.82969226
_cell_angle_alpha 81.59192471
_cell_angle_beta 81.59192471
_cell_angle_gamma 36.45233191
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Bi3O4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.58962201
_cell_length_b 5.79207600
_cell_length_c 5.82969226
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.85567478
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.08096512350669312,
4.154588888139435,
5.664575818649372
],
[
3.6788117399245435,
4.320148499017795,
-1.9200404905318464
],
[
3.4408532292865113,
1.2744898887942395,
5.030631491463157
],
[
1.541975049038838,
1.4400494996725983,
-0.7439716307042542
],
... | [
[
5.501483579962191,
0,
-1.8115802038901725
],
[
-0.28069679099880857,
5.760197998690393,
-0.8524319173459283
],
[
0,
0,
9.259359410000002
]
] | [
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.822341 | 2.3098 | 0.034722 | 15 | 15 | [
"Bi",
"F",
"O"
] |
mp-1094581 | mp-1094581 | LiMg2 | # generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17134806
_cell_length_b 3.17134806
_cell_length_c 15.02254400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000122
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17134806
_cell_length_b 3.17134806
_cell_length_c 15.02254400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-6.534515150077368e-16,
1.8309786673895911,
4.997714960464002
],
[
-6.534515150077368e-16,
1.8309786673895911,
10.024829039536
],
[
-6.534515150077368e-16,
1.8309786673895911,
15.022544
],
[
0,
0,
2.5424003240160022
],
[
0,
0,
7.511272
... | [
[
3.17134800151941,
0,
8.9836977302932e-16
],
[
-1.5856740007597059,
2.7464680010843874,
1.941890625330584e-16
],
[
0,
0,
15.022544
]
] | [
3,
3,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.022664 | 0 | 0.034699 | 187 | 187 | [
"Li",
"Mg"
] |
mp-4474 | mp-4474 | V4GaS8 | # generated using pymatgen
data_V4GaS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87983503
_cell_length_b 6.87983503
_cell_length_c 6.87983503
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V4GaS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.72955601
_cell_length_b 9.72955601
_cell_length_c 9.72955601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9720785786253225,
4.593631299227433,
6.87983503
],
[
3.130644224160135,
2.213695547364795,
5.422427976832376
],
[
3.130644224160135,
2.213695547364795,
8.337242083167624
],
[
5.654947287555697,
2.213695547364795,
6.879835029999999
],
[
0,
0... | [
[
5.958111909826075,
0,
3.4399175150000008
],
[
1.986037303275357,
5.617361779341799,
3.4399175150000003
],
[
0,
0,
6.879835029999999
]
] | [
23,
23,
23,
23,
31,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.224921 | 0 | 0 | 216 | 216 | [
"V",
"Ga",
"S"
] |
mp-865859 | mp-865859 | LaYbCd2 | # generated using pymatgen
data_LaYbCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48603564
_cell_length_b 5.48603564
_cell_length_c 5.48603564
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaYbCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75842601
_cell_length_b 7.75842601
_cell_length_c 7.75842601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.167364153537881,
2.239664671453823,
5.486035639999998
],
[
4.751046230306822,
3.3594970071807353,
8.22905346
],
[
1.5836820767689401,
1.1198323357269104,
2.7430178199999986
]
] | [
[
4.751046230306821,
0,
2.7430178199999995
],
[
1.5836820767689415,
4.479329342907648,
2.743017819999999
],
[
0,
0,
5.48603564
]
] | [
57,
70,
48,
48
] | [
1,
1,
1
] | -0.388751 | 0 | 0 | 225 | 225 | [
"Yb",
"La",
"Cd"
] |
mp-1188803 | mp-1188803 | Tm3Co11B4 | # generated using pymatgen
data_Tm3Co11B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97866100
_cell_length_b 4.97866133
_cell_length_c 9.71878100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000442
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tm3Co11B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97866117
_cell_length_b 4.97866117
_cell_length_c 9.71878100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
0,
0,
3.3197995266659994
],
[
0,
0,
6.3989814733340005
],
[
-2.2000001441001446e-7,
2.874431427828611,
6.733499987952628e-16
],
[
2.48933030619211,
1.4372157139143056,
1.041844914499365e-15
],
[
-3.300000219752519e-7,... | [
[
4.978660832384234,
0,
1.4103398302034673e-15
],
[
-2.489330746192139,
4.311647141742917,
3.0485508309116027e-16
],
[
0,
0,
9.718781
]
] | [
69,
69,
69,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.394211 | 0 | 0.00975 | 191 | 191 | [
"B",
"Co",
"Tm"
] |
mp-554663 | mp-554663 | Mg2SiO4 | # generated using pymatgen
data_Mg2SiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01454272
_cell_length_b 6.01454272
_cell_length_c 4.82891700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000796
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg2SiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01454272
_cell_length_b 6.01454272
_cell_length_c 4.82891700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4144585000000007,
2.6043731849359415,
1.5036360418209167
],
[
2.4144585000000016,
5.208746369871883,
7.236418326783678e-7
],
[
0,
0,
0
],
[
2.4144585000000007,
2.6043731849359415,
-1.5036353181790836
],
[
0.35329322555400106,
3.472497579914... | [
[
4.828917,
0,
2.9568588736991194e-16
],
[
1.9942043312340865e-15,
5.208746369871883,
-3.0072706363581676
],
[
0,
0,
6.014542720000001
]
] | [
12,
12,
12,
12,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.159464 | 4.5935 | 0.062288 | 164 | 164 | [
"Mg",
"O",
"Si"
] |
mp-16505 | mp-16505 | La3Al11 | # generated using pymatgen
data_La3Al11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59152859
_cell_length_b 8.59152859
_cell_length_c 8.59152859
_cell_angle_alpha 150.00750094
_cell_angle_beta 107.81463060
_cell_angle_gamma 80.09417345
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La3Al11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44621600
_cell_length_b 10.12242200
_cell_length_c 13.15390399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
3.4418003974703146,
2.5367839312481477,
4.334719177673493
],
[
2.450365835452471,
5.485301391696422,
8.035772373583928
],
[
5.093478206196541,
4.011042661472285,
6.76048790170287
],
[
3.2886995140382567,
5.731675676134696,
4.... | [
[
4.294790179470295,
0,
1.1504842521483216
],
[
1.5973760534524903,
8.022085322944568,
2.628478709832226
],
[
0,
0,
8.591528589276873
]
] | [
57,
57,
57,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.39992 | 0 | 0 | 71 | 71 | [
"Al",
"La"
] |
mp-1219702 | mp-1219702 | Rb2U2O7 | # generated using pymatgen
data_Rb2U2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05694100
_cell_length_b 7.02385500
_cell_length_c 7.50966968
_cell_angle_alpha 71.95346130
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Rb2U2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02385500
_cell_length_b 4.05694100
_cell_length_c 7.50966968
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.04653870
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.056941,
3.3336292903957014,
2.6962691418674445
],
[
2.0284704999999996,
6.675619834771145,
1.5760057611993412
],
[
4.056941,
0.12710174580066821,
-0.03119887808574808
],
[
2.0284705,
3.259085906272801,
-0.979134621896894
],
[
2.0284705,
2.7... | [
[
4.056941,
0,
2.484159904989831e-16
],
[
-4.0892903047716603e-16,
6.678317875192723,
-2.175915765581554
],
[
0,
0,
7.50966968
]
] | [
37,
37,
92,
92,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.240815 | 1.5235 | 0.063286 | 6 | 6 | [
"O",
"Rb",
"U"
] |
mp-1183573 | mp-1183573 | CaYbCd2 | # generated using pymatgen
data_CaYbCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40717060
_cell_length_b 5.40717060
_cell_length_c 5.40717060
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaYbCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64689400
_cell_length_b 7.64689400
_cell_length_c 7.64689400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1218314014642297,
2.2074681536964587,
5.407170599999999
],
[
0,
0,
0
],
[
1.5609157007321142,
1.1037340768482282,
2.7035852999999985
],
[
4.682747102196345,
3.311202230544689,
8.1107559
]
] | [
[
4.682747102196344,
0,
2.7035853
],
[
1.5609157007321148,
4.414936307392919,
2.7035853
],
[
0,
0,
5.407170599999999
]
] | [
20,
70,
48,
48
] | [
1,
1,
1
] | -0.370653 | 0 | 0.004415 | 225 | 225 | [
"Ca",
"Cd",
"Yb"
] |
mp-1187575 | mp-1187575 | Tm2GaRu | # generated using pymatgen
data_Tm2GaRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86301941
_cell_length_b 4.86301941
_cell_length_c 4.86301941
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tm2GaRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87734800
_cell_length_b 6.87734800
_cell_length_c 6.87734800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.2114983481568125,
2.9779790409376257,
7.294529115
],
[
1.4038327827189376,
0.9926596803125418,
2.431509705
],
[
2.8076655654378744,
1.9853193606250845,
4.86301941
],
[
0,
0,
0
]
] | [
[
4.2114983481568125,
0,
2.4315097050000003
],
[
1.4038327827189376,
3.9706387212501673,
2.4315097050000003
],
[
0,
0,
4.86301941
]
] | [
69,
69,
31,
44
] | [
1,
1,
1
] | -0.505412 | 0 | 0.001921 | 225 | 225 | [
"Ga",
"Ru",
"Tm"
] |
mp-1029718 | mp-1029718 | CsC2N3 | # generated using pymatgen
data_CsC2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89584909
_cell_length_b 4.89584909
_cell_length_c 23.48484100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001473
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsC2N3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89584909
_cell_length_b 4.89584909
_cell_length_c 23.48484100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.1602370462777944,
1.274115924629752,
7.8282803333333355
],
[
1.7123130462932143,
2.965814075069927,
15.65656066666667
],
[
1.471221907382732,
2.9807260469981595e-16,
4.167632471674362e-16
],
[
-0.6411553582279622,
1.2800857460693307,
18.403402467989
... | [
[
4.895847999969161,
0,
1.3868808640398671e-15
],
[
-2.44792399998458,
4.239929999699679,
2.9978429585884907e-16
],
[
0,
0,
23.484841
]
] | [
55,
55,
55,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.270735 | 4.0731 | 0.008013 | 152 | 152 | [
"C",
"Cs",
"N"
] |
mp-1227754 | mp-1227754 | Ca3HoMn4O12 | # generated using pymatgen
data_Ca3HoMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57885700
_cell_length_b 5.34741400
_cell_length_c 5.46762928
_cell_angle_alpha 89.98174542
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca3HoMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34741400
_cell_length_b 7.57885700
_cell_length_c 5.46762928
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.01825458
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.04745846098476078,
0.2690510879548786,
3.7894284999999996
],
[
2.7221986894184944,
2.4882304769724017,
7.578857
],
[
5.2953479002126,
5.208272020763674,
7.578857000000001
],
[
2.605472280455379,
3.06607684810131,
3.7894285
],
[
5.33737478451887... | [
[
5.347413999999999,
0,
3.274346719407872e-16
],
[
0.001742000462542495,
5.467629002497125,
3.3479573483381734e-16
],
[
0,
0,
7.578857
]
] | [
20,
20,
20,
67,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.654117 | 0 | 0.015351 | 6 | 6 | [
"Ca",
"Ho",
"Mn",
"O"
] |
mp-1185367 | mp-1185367 | LiInHg2 | # generated using pymatgen
data_LiInHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07918478
_cell_length_b 5.07918478
_cell_length_c 5.07918478
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiInHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18305200
_cell_length_b 7.18305200
_cell_length_c 7.18305200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.9324686999968494,
2.073568503385073,
5.079184779999999
],
[
4.398703049995275,
3.110352755077609,
7.6187771699999995
],
[
1.466234349998425,
1.0367842516925363,
2.5395923900000006
]
] | [
[
4.398703049995276,
0,
2.5395923899999997
],
[
1.4662343499984245,
4.147137006770145,
2.5395923899999997
],
[
0,
0,
5.07918478
]
] | [
3,
49,
80,
80
] | [
1,
1,
1
] | -0.189232 | 0 | 0 | 225 | 225 | [
"Hg",
"In",
"Li"
] |
mp-16648 | mp-16648 | LiSn4Rh | # generated using pymatgen
data_LiSn4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45833136
_cell_length_b 7.45833136
_cell_length_c 7.45833136
_cell_angle_alpha 126.58247414
_cell_angle_beta 126.58247414
_cell_angle_gamma 78.93289459
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiSn4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70437800
_cell_length_b 6.70437800
_cell_length_c 11.51561800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.236459460027906,
2.8969796887138584,
-3.0133204203796566
],
[
0,
0,
0
],
[
0.15392802693607982,
4.078315860136972,
2.6922581927712494
],
[
-0.16631454831413925,
1.1813361714231152,
4.741454691353796
],
[
3.421418671519876,
3.035136650068621... | [
[
5.989038689241852,
0,
-3.013320420426412
],
[
-1.5161197691860393,
5.793959377427716,
-3.013320420332904
],
[
0,
0,
7.45833136
]
] | [
3,
3,
50,
50,
50,
50,
50,
50,
50,
50,
45,
45
] | [
1,
1,
1
] | -0.356312 | 0 | 0 | 140 | 140 | [
"Li",
"Sn",
"Rh"
] |
mp-1007692 | mp-1007692 | HfPd | # generated using pymatgen
data_HfPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42578849
_cell_length_b 5.42578849
_cell_length_c 4.40502300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.71001104
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HfPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28931200
_cell_length_b 10.34104199
_cell_length_c 4.40502300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
2.685568315669349,
3.30376725,
3.0171852212962857
],
[
0.448991165527098,
1.1012557499999998,
1.41155247663277
],
[
1.8474403979085994,
3.30376725,
0.38225244558925087
],
[
1.2871190832878474,
1.1012557499999998,
4.046485252339806
]
] | [
[
3.134559481196446,
0,
-0.9970507920709448
],
[
7.083817258646526e-16,
4.405023,
2.6972986585602356e-16
],
[
0,
0,
5.42578849
]
] | [
72,
72,
46,
46
] | [
1,
1,
1
] | -0.688709 | 0 | 0 | 63 | 63 | [
"Hf",
"Pd"
] |
mp-1078567 | mp-1078567 | Sr(BiPd)2 | # generated using pymatgen
data_Sr(BiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92782400
_cell_length_b 4.92782400
_cell_length_c 10.85222700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr(BiPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92782400
_cell_length_b 4.92782400
_cell_length_c 10.85222700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.5087109720903768e-16,
2.463912,
2.600432338194
],
[
2.463912,
0,
8.251794661805999
],
[
0,
0,
5.4261135
],
[
2.463912,
2.463912,
5.4261135
],
[
-1.5087109720903768e-16,
2.463912,
9.540442356921
],
[
2.463912,
0,
1.31178... | [
[
4.927824,
0,
3.0174219441807535e-16
],
[
-3.0174219441807535e-16,
4.927824,
3.0174219441807535e-16
],
[
0,
0,
10.852227
]
] | [
38,
38,
83,
83,
83,
83,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.594149 | 0 | 0.005584 | 129 | 129 | [
"Bi",
"Pd",
"Sr"
] |
mp-1900 | mp-1900 | CaAs3 | # generated using pymatgen
data_CaAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88128500
_cell_length_b 5.92679068
_cell_length_c 5.99021593
_cell_angle_alpha 80.09653469
_cell_angle_beta 70.65490142
_cell_angle_gamma 75.48362225
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CaAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88128500
_cell_length_b 5.92679068
_cell_length_c 5.99021593
_cell_angle_alpha 80.09653469
_cell_angle_beta 70.65490142
_cell_angle_gamma 75.48362225
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
4.498088042888867,
3.905155279693509,
5.770804357509582
],
[
2.2677580844663168,
1.8051545704457104,
3.18697032718295
],
[
4.338029951969575,
0.06819823054021269,
1.6249786037533676
],
[
2.427816175385608,
5.642111619599006,
7.332796080939164
],
[
... | [
[
5.5492306200035095,
0,
1.94821784645364
],
[
1.2166155073516738,
5.710309850139219,
1.0193409082388922
],
[
0,
0,
5.99021593
]
] | [
20,
20,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.558296 | 0 | 0 | 2 | 2 | [
"As",
"Ca"
] |
mp-19924 | mp-19924 | USeS | # generated using pymatgen
data_USeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07951800
_cell_length_b 7.31692900
_cell_length_c 8.66768800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural US... | # generated using pymatgen
data_USeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07951800
_cell_length_b 7.31692900
_cell_length_c 8.66768800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural US... | [
[
1.0198795,
1.6583380562760002,
7.567333676088
],
[
3.0596384999999997,
5.6585909437240005,
1.1003543239120006
],
[
1.0198794999999998,
5.3168025562759995,
5.434198323912001
],
[
3.0596385,
2.000126443724,
3.2334896760880003
],
[
3.0596385,
0.... | [
[
4.079518,
0,
2.497984330382006e-16
],
[
-4.480326839719222e-16,
7.316929,
4.480326839719222e-16
],
[
0,
0,
8.667688
]
] | [
92,
92,
92,
92,
34,
34,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.619943 | 0 | 0 | 62 | 62 | [
"S",
"Se",
"U"
] |
mp-11772 | mp-11772 | Ba3Ti3(BO6)2 | # generated using pymatgen
data_Ba3Ti3(BO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88921474
_cell_length_b 8.88921474
_cell_length_c 3.85725100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000552
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ba3Ti3(BO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.88921474
_cell_length_b 8.88921474
_cell_length_c 3.85725100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.9286255000000019,
4.585984061047261,
6.241495902404139
],
[
1.9286255000000012,
3.1123012952846447,
1.7968883904263329
],
[
1.928625500000003,
7.6982853563319065,
0.8508319305086737
],
[
6.913991432035234e-16,
1.8058945720297641,
7.846581138699734
],... | [
[
3.857251,
0,
2.361885045328964e-16
],
[
2.9473414350660036e-15,
7.6982853563319065,
-4.444606628330426
],
[
0,
0,
8.88921474
]
] | [
56,
56,
56,
22,
22,
22,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.342957 | 2.1529 | 0.026871 | 189 | 189 | [
"B",
"Ba",
"O",
"Ti"
] |
mp-865278 | mp-865278 | NbAlOs2 | # generated using pymatgen
data_NbAlOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41369265
_cell_length_b 4.41369265
_cell_length_c 4.41369265
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbAlOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24190401
_cell_length_b 6.24190401
_cell_length_c 6.24190401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.5482466395977723,
1.801882478995419,
4.413692650000001
],
[
3.8223699593966587,
2.702823718493127,
6.620538974999999
],
[
1.2741233197988868,
0.9009412394977103,
2.206846325000001
]
] | [
[
3.822369959396659,
0,
2.2068463249999994
],
[
1.2741233197988857,
3.603764957990835,
2.2068463249999994
],
[
0,
0,
4.41369265
]
] | [
41,
13,
76,
76
] | [
1,
1,
1
] | -0.438211 | 0 | 0 | 225 | 225 | [
"Nb",
"Al",
"Os"
] |
mp-760357 | mp-760357 | Li4VFe3O8 | # generated using pymatgen
data_Li4VFe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96706045
_cell_length_b 5.96616689
_cell_length_c 8.47251032
_cell_angle_alpha 134.97850354
_cell_angle_beta 89.97931073
_cell_angle_gamma 119.86706378
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li4VFe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97282952
_cell_length_b 5.97282952
_cell_length_c 14.73241145
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.442013963986204,
2.135053306536347,
1.4731572439430125
],
[
0.0005759105865109842,
4.239523899496978,
0.027064663888514858
],
[
-0.006115060075773346,
0.03497529520117528,
2.979579481299756
],
[
1.487668527384753,
2.1235079399667263,
1.5019897681643277... | [
[
5.966124641995858,
0,
-0.022452516608804516
],
[
-2.982674304924049,
4.239943653918716,
-2.9550536740124445
],
[
0,
0,
5.993259235019283
]
] | [
3,
3,
3,
3,
23,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.070024 | 1.0627 | 0.037965 | 166 | 166 | [
"Fe",
"Li",
"O",
"V"
] |
mp-23176 | mp-23176 | SbCl5 | # generated using pymatgen
data_SbCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01024641
_cell_length_b 8.01024641
_cell_length_c 8.43475900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000339
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SbCl5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01024641
_cell_length_b 8.01024641
_cell_length_c 8.43475900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.925144932324786e-15,
4.624718000078655,
2.108689750000001
],
[
4.00512299977816,
2.3123590000393275,
6.3260692500000015
],
[
-2.020027841291109,
5.79098169769749,
2.108689750000001
],
[
4.00512299977816,
4.644886395276998,
6.326069250000002
],
[
... | [
[
8.010245999556318,
0,
2.269118014510772e-15
],
[
-4.005122999778157,
6.937077000117983,
4.904861313194039e-16
],
[
0,
0,
8.434759
]
] | [
51,
51,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.158881 | 1.8399 | 0 | 194 | 194 | [
"Sb",
"Cl"
] |
mp-29685 | mp-29685 | RbAg5Se3 | # generated using pymatgen
data_RbAg5Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09085600
_cell_length_b 6.09085600
_cell_length_c 11.48144900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_RbAg5Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09085600
_cell_length_b 6.09085600
_cell_length_c 11.48144900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.8647868261168628e-16,
3.045428,
5.7407245
],
[
3.045428,
0,
5.7407245
],
[
4.859778276136,
1.814350276136,
9.315990311355
],
[
1.8143502761359998,
4.859778276136,
2.1654586886450002
],
[
4.276505723864,
4.859778276136,
9.315990311355
... | [
[
6.090856,
0,
3.7295736522337255e-16
],
[
-3.7295736522337255e-16,
6.090856,
3.7295736522337255e-16
],
[
0,
0,
11.481449
]
] | [
37,
37,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.460249 | 0 | 0.00017 | 125 | 125 | [
"Ag",
"Rb",
"Se"
] |
mp-1223474 | mp-1223474 | KHCO3 | # generated using pymatgen
data_KHCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78055200
_cell_length_b 5.70954136
_cell_length_c 8.08804439
_cell_angle_alpha 109.77727575
_cell_angle_beta 102.61162005
_cell_angle_gamma 89.97958862
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KHCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78055200
_cell_length_b 5.70954136
_cell_length_c 8.08804439
_cell_angle_alpha 109.77727575
_cell_angle_beta 102.61162005
_cell_angle_gamma 89.97958862
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.05570390170293559,
0.9018101002164733,
5.77180655302134
],
[
3.203473251004502,
4.453706591589249,
5.073595358754601
],
[
1.4854052515309344,
3.7559363218138815,
9.563306859373684
],
[
1.773771901176503,
1.599580369991841,
1.2820950524022563
],
[
... | [
[
3.689336734060446,
0,
0.825450112009322
],
[
-0.43015958135300886,
5.355516691805723,
1.9319074097666176
],
[
0,
0,
8.08804439
]
] | [
19,
19,
1,
1,
6,
6,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.885518 | 5.0047 | 0.000659 | 2 | 2 | [
"C",
"H",
"K",
"O"
] |
mp-23206 | mp-23206 | BiPd | # generated using pymatgen
data_BiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.85224100
_cell_length_b 5.73430900
_cell_length_c 5.75015261
_cell_angle_alpha 78.89815893
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73430900
_cell_length_b 10.85224100
_cell_length_c 5.75015261
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.10184107
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.1459695034221715,
4.788220242291469,
7.735455680318001
],
[
0.48112749724737514,
0.8543267559025619,
2.3093351803180004
],
[
1.621837222609694,
2.2391149976523423,
7.678003916464
],
[
3.0052597780598527,
3.403432000541687,
2.251883416464002
],
[
... | [
[
5.734309,
0,
3.5112515810859296e-16
],
[
-1.107211999330453,
5.642546998194031,
3.5209529942226495e-16
],
[
0,
0,
10.852241
]
] | [
83,
83,
83,
83,
83,
83,
83,
83,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.312472 | 0 | 0.00836 | 4 | 4 | [
"Bi",
"Pd"
] |
mp-541032 | mp-541032 | Te7As5I | # generated using pymatgen
data_Te7As5I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72513627
_cell_length_b 7.72513627
_cell_length_c 14.57231689
_cell_angle_alpha 70.73968218
_cell_angle_beta 70.73968218
_cell_angle_gamma 30.25686890
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Te7As5I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.91481600
_cell_length_b 4.03226800
_cell_length_c 14.57231689
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.98066237
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.262389127815271,
3.299299692535446,
5.605091084265971
],
[
4.768726321378314,
4.385603012097588,
9.269538596365052
],
[
2.274428822894391,
5.494471453677484,
12.425072401424137
],
[
4.286995962795776,
1.8596669225561786,
12.594967795369097
],
[
... | [
[
3.990613532421805,
0,
0.57809069834163
],
[
1.804947765316429,
7.338251062682951,
1.6031111301407865
],
[
0,
0,
14.062832413062448
]
] | [
52,
52,
52,
52,
52,
52,
52,
33,
33,
33,
33,
33,
53
] | [
1,
1,
1
] | -0.033914 | 0.5563 | 0.028829 | 8 | 8 | [
"As",
"I",
"Te"
] |
mp-11644 | mp-11644 | Li2Ca | # generated using pymatgen
data_Li2Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17350040
_cell_length_b 6.17350040
_cell_length_c 6.17350040
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_Li2Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73064799
_cell_length_b 8.73064799
_cell_length_c 8.73064799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
5.3464081766733935,
1.8902407383584803,
9.260250599999999
],
[
6.237476206118959,
4.410561722836455,
10.803625700000001
],
[
3.564272117782262,
4.410561722836455,
9.2602506
],
[
6.237476206118959,
4.410561722836455,
7.7168755
],
[
1.7821360588911... | [
[
5.346408176673394,
0,
3.0867501999999996
],
[
1.7821360588911301,
5.040641968955949,
3.086750200000001
],
[
0,
0,
6.1735004
]
] | [
3,
3,
3,
3,
20,
20
] | [
1,
1,
1
] | -0.011613 | 0 | 0 | 227 | 227 | [
"Li",
"Ca"
] |
mp-1112682 | mp-1112682 | Cs2LiBiBr6 | # generated using pymatgen
data_Cs2LiBiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02260161
_cell_length_b 8.02260161
_cell_length_c 8.02260161
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2LiBiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.34567200
_cell_length_b 11.34567200
_cell_length_c 11.34567200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.3159255995673127,
1.6376066961775686,
4.011300805000001
],
[
6.947776798701938,
4.912820088532704,
12.033902415
],
[
4.6318511991346245,
3.275213392355135,
8.022601609999999
],
[
0,
0,
0
],
[
3.490780760674212,
4.888930682048866,
6.0462... | [
[
6.9477767987019385,
0,
4.011300804999999
],
[
2.3159255995673114,
6.550426784710272,
4.011300804999999
],
[
0,
0,
8.02260161
]
] | [
55,
55,
3,
83,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.686475 | 2.9848 | 0.010666 | 225 | 225 | [
"Bi",
"Br",
"Cs",
"Li"
] |
mp-1222013 | mp-1222013 | MgAl2 | # generated using pymatgen
data_MgAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02555569
_cell_length_b 3.02555569
_cell_length_c 7.03569100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999325
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02555569
_cell_length_b 3.02555569
_cell_length_c 7.03569100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.5127779993429937,
0.8734026663315269,
2.439365533683002
],
[
-1.3702208256429755e-15,
1.746805332663054,
4.596325466317001
]
] | [
[
3.0255559986859875,
0,
8.570702598783821e-16
],
[
-1.5127779993429953,
2.6202079989945806,
1.8526185457002812e-16
],
[
0,
0,
7.035691
]
] | [
12,
13,
13
] | [
1,
1,
1
] | 0.043864 | 0 | 0.065819 | 164 | 164 | [
"Al",
"Mg"
] |
mp-1229185 | mp-1229185 | Ag3AsF12 | # generated using pymatgen
data_Ag3AsF12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44551111
_cell_length_b 5.79688890
_cell_length_c 8.19147723
_cell_angle_alpha 94.04700754
_cell_angle_beta 88.54030172
_cell_angle_gamma 91.52008168
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ag3AsF12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44551111
_cell_length_b 5.79688890
_cell_length_c 8.19147723
_cell_angle_alpha 85.95299246
_cell_angle_beta 88.54030172
_cell_angle_gamma 88.47991832
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.7935723689764473,
2.890327932833643,
4.3696548975854554
],
[
0,
0,
4.095738615
],
[
2.7935723689764473,
2.890327932833643,
0.2739162825854553
],
[
0.4275685054610213,
5.72421354179491,
2.481711640203946
],
[
4.51715... | [
[
5.443743989804092,
0,
0.13871778042220662
],
[
0.1434007481488032,
5.780655865667286,
0.409114784748704
],
[
0,
0,
8.19147723
]
] | [
47,
47,
47,
33,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.805675 | 0.1001 | 0 | 2 | 2 | [
"Ag",
"As",
"F"
] |
mp-1072737 | mp-1072737 | NdAg2 | # generated using pymatgen
data_NdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01191609
_cell_length_b 6.01191609
_cell_length_c 6.01191609
_cell_angle_alpha 133.01396569
_cell_angle_beta 105.61584412
_cell_angle_gamma 92.78780839
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79314800
_cell_length_b 7.26827400
_cell_length_c 8.29279600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
5.74001678923659,
4.293264720620441,
4.830212497628293
],
[
0.5655720677963758,
1.1727219808038885,
4.7107557544799805
],
[
3.636279649871437,
2.0415132370617792,
3.6581735491129233
],
[
2.669309207161528,
3.4244734643625514,
5.88279470299535
],
[
... | [
[
4.395837563184345,
0,
1.9107275808719808
],
[
1.909751293848621,
5.46598670142433,
1.6183245807614661
],
[
0,
0,
6.011916090474826
]
] | [
60,
60,
47,
47,
47,
47
] | [
1,
1,
1
] | -0.279657 | 0 | 0 | 74 | 74 | [
"Ag",
"Nd"
] |
mp-6138 | mp-6138 | Na2TiSiO5 | # generated using pymatgen
data_Na2TiSiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53525200
_cell_length_b 6.53525200
_cell_length_c 5.17473300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na2TiSiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53525200
_cell_length_b 6.53525200
_cell_length_c 5.17473300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.5873664999999995,
1.633813,
1.633813
],
[
2.5873664999999995,
4.901438999999999,
1.6338130000000002
],
[
2.5873665,
1.633813,
4.901438999999999
],
[
2.5873664999999995,
4.901438999999999,
4.901439
],
[
0.3296511910319996,
6.535252,
3.26... | [
[
5.174733,
0,
3.16861010244609e-16
],
[
-4.001687721710669e-16,
6.535252,
4.001687721710669e-16
],
[
0,
0,
6.535252
]
] | [
11,
11,
11,
11,
22,
22,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.999961 | 2.9722 | 0 | 129 | 129 | [
"Na",
"O",
"Si",
"Ti"
] |
mp-560620 | mp-560620 | BaZr(PO4)2 | # generated using pymatgen
data_BaZr(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33619934
_cell_length_b 5.33619934
_cell_length_c 7.70731400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999184
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaZr(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33619934
_cell_length_b 5.33619934
_cell_length_c 7.70731400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
0,
0,
3.853657
],
[
2.6680999990790224,
1.5404279993679595,
1.9916547180539999
],
[
9.869179547327882e-16,
3.080855998735919,
5.715659281946001
],
[
-1.259842134265125,
3.8082291553294767,
5.16420867256
],
[
2.6680999... | [
[
5.336199998158043,
0,
1.5116224327596735e-15
],
[
-2.6680999990790206,
4.621283998103879,
3.2674797206716095e-16
],
[
0,
0,
7.707314
]
] | [
56,
40,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.281144 | 3.8363 | 0.006724 | 164 | 164 | [
"Ba",
"Zr",
"P",
"O"
] |
mp-570691 | mp-570691 | Ti3Sn | # generated using pymatgen
data_Ti3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16716100
_cell_length_b 4.16716100
_cell_length_c 4.16716100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Ti3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16716100
_cell_length_b 4.16716100
_cell_length_c 4.16716100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
2.0835805,
2.0835805,
2.551650190090842e-16
],
[
2.0835805,
0,
2.0835805
],
[
-1.275825095045421e-16,
2.0835805,
2.0835805
],
[
0,
0,
0
]
] | [
[
4.167161,
0,
2.551650190090842e-16
],
[
-2.551650190090842e-16,
4.167161,
2.551650190090842e-16
],
[
0,
0,
4.167161
]
] | [
22,
22,
22,
50
] | [
1,
1,
1
] | -0.261513 | 0 | 0.038126 | 221 | 221 | [
"Ti",
"Sn"
] |
mp-541047 | mp-541047 | ZrAlPd2 | # generated using pymatgen
data_ZrAlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57033518
_cell_length_b 4.57033518
_cell_length_c 4.57033518
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrAlPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46343000
_cell_length_b 6.46343000
_cell_length_c 6.46343000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.638684246459817,
1.8658315240818497,
4.570335179999999
],
[
0,
0,
0
],
[
1.3193421232299083,
0.9329157620409251,
2.2851675899999995
],
[
3.958026369689725,
2.798747286122776,
6.855502769999999
]
] | [
[
3.9580263696897253,
0,
2.2851675899999995
],
[
1.319342123229908,
3.731663048163702,
2.28516759
],
[
0,
0,
4.57033518
]
] | [
40,
13,
46,
46
] | [
1,
1,
1
] | -0.803115 | 0 | 0 | 225 | 225 | [
"Zr",
"Al",
"Pd"
] |
mp-1224869 | mp-1224869 | Gd2C | # generated using pymatgen
data_Gd2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48485310
_cell_length_b 6.48485310
_cell_length_c 6.48485288
_cell_angle_alpha 32.65656985
_cell_angle_beta 32.65656985
_cell_angle_gamma 32.65657310
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd... | # generated using pymatgen
data_Gd2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64630979
_cell_length_b 3.64630979
_cell_length_c 18.40090066
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2239692910394333,
0.7471232677781944,
2.306861611063794
],
[
3.874734302051456,
2.365177112460478,
6.228241442392266
],
[
2.5493517965454444,
1.5561501901193362,
4.267551526728029
]
] | [
[
3.4992416538377547,
0,
1.0251250867280297
],
[
1.5994619392531346,
3.1123003802386724,
1.0251250867280295
],
[
0,
0,
6.48485288
]
] | [
64,
64,
6
] | [
1,
1,
1
] | -0.256273 | 0 | 0 | 166 | 166 | [
"C",
"Gd"
] |
mp-983427 | mp-983427 | PmDyHg2 | # generated using pymatgen
data_PmDyHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33996576
_cell_length_b 5.33996576
_cell_length_c 5.33996576
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PmDyHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55185200
_cell_length_b 7.55185200
_cell_length_c 7.55185200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.0830306689993834,
2.1800318926555637,
5.33996576
],
[
4.624546003499075,
3.270047838983345,
8.00994864
],
[
1.541515334499692,
1.0900159463277814,
2.66998288
]
] | [
[
4.624546003499076,
0,
2.6699828800000005
],
[
1.5415153344996912,
4.360063785311126,
2.66998288
],
[
0,
0,
5.339965759999999
]
] | [
61,
66,
80,
80
] | [
1,
1,
1
] | -0.468679 | 0 | 0 | 225 | 225 | [
"Pm",
"Dy",
"Hg"
] |
mp-1206819 | mp-1206819 | ZnIr | # generated using pymatgen
data_ZnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81213085
_cell_length_b 2.81213085
_cell_length_c 4.18088500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001999
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZnIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81213085
_cell_length_b 2.81213085
_cell_length_c 4.18088500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
-5.8516635982398e-16,
1.6235846667652658,
2.0904425000000004
],
[
0,
0,
0
]
] | [
[
2.8121300003181524,
0,
7.966115951022659e-16
],
[
-1.406065000159077,
2.4353770001478985,
1.7219335221180129e-16
],
[
0,
0,
4.180885
]
] | [
30,
77
] | [
1,
1,
1
] | -0.194008 | 0 | 0 | 187 | 187 | [
"Ir",
"Zn"
] |
mp-1095579 | mp-1095579 | TmAlPt | # generated using pymatgen
data_TmAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40427600
_cell_length_b 6.81451100
_cell_length_c 7.70976500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TmAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40427600
_cell_length_b 6.81451100
_cell_length_c 7.70976500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.101069,
0.193000580542,
5.26817494168
],
[
1.1010689999999999,
3.600256080542,
6.29647255832
],
[
3.303207,
6.621510419458001,
2.441590058320001
],
[
3.3032070000000004,
3.214254919458,
1.4132924416800003
],
[
1.101069,
1.022258424132,
... | [
[
4.404276,
0,
2.696841252980754e-16
],
[
-4.1726845419522147e-16,
6.814511,
4.1726845419522147e-16
],
[
0,
0,
7.709765
]
] | [
69,
69,
69,
69,
13,
13,
13,
13,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.176088 | 0 | 0 | 62 | 62 | [
"Al",
"Pt",
"Tm"
] |
mp-997002 | mp-997002 | KAuO2 | # generated using pymatgen
data_KAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43035052
_cell_length_b 6.43035052
_cell_length_c 6.10388000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.22016147
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48076000
_cell_length_b 12.05489200
_cell_length_c 6.10388000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.955169302988856,
1.52597,
1.520141537397629
],
[
1.2448410763247644,
4.57791,
3.3490802303720577
],
[
0.01155002854311317,
4.57791,
0.031073823791366594
],
[
4.188460350770506,
1.52597,
4.83814794397832
],
[
0.4717031657007131,
3.0198335912... | [
[
4.200010379313619,
0,
-1.5611287522303137
],
[
9.815787678908227e-16,
6.10388,
3.737548552189773e-16
],
[
0,
0,
6.430350519999999
]
] | [
19,
19,
79,
79,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.149286 | 1.4627 | 0 | 63 | 63 | [
"Au",
"K",
"O"
] |
mp-8180 | mp-8180 | LiNO3 | # generated using pymatgen
data_LiNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82632430
_cell_length_b 5.82632430
_cell_length_c 5.82632458
_cell_angle_alpha 48.27425907
_cell_angle_beta 48.27425907
_cell_angle_gamma 48.27426497
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76502378
_cell_length_b 4.76502378
_cell_length_c 15.40773022
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0430275343147755,
1.9930700888556472,
4.861685112306695
],
[
0,
0,
0
],
[
4.564541301472163,
2.989605133283471,
7.292527668460041
],
[
1.5215137671573877,
0.9965350444278236,
2.4308425561533475
],
[
0.9101357972350002,
1.929989420543366,
... | [
[
4.348414466998426,
0,
1.9485228223066937
],
[
1.7376406016311252,
3.9861401777112944,
1.9485228223066942
],
[
0,
0,
5.82632458
]
] | [
3,
3,
7,
7,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.387119 | 3.0186 | 0 | 167 | 167 | [
"Li",
"N",
"O"
] |
mp-755587 | mp-755587 | V2O3F | # generated using pymatgen
data_V2O3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82139069
_cell_length_b 4.82136435
_cell_length_c 5.90323166
_cell_angle_alpha 89.96156833
_cell_angle_beta 90.03827165
_cell_angle_gamma 96.63174253
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_V2O3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41265876
_cell_length_b 7.20142572
_cell_length_c 5.90323166
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
5.378030334149891,
4.78907693270344,
2.9455038429915588
],
[
0.00002801739686059805,
0.0001580412772332713,
5.902759288721885
],
[
3.006588269045386,
2.676936677684303,
1.4718810580602435
],
[
2.371670857641171,
2.1117858594277665,
4.424908091174747
],... | [
[
4.821363265391037,
0,
-0.0032339741483427757
],
[
0.5568081918203946,
4.789129613129186,
-0.0032205262734437473
],
[
0,
0,
5.90323166
]
] | [
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.67033 | 1.4196 | 0 | 63 | 63 | [
"F",
"O",
"V"
] |
mp-1224368 | mp-1224368 | GeTe(PbSe)2 | # generated using pymatgen
data_GeTe(PbSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32052576
_cell_length_b 4.32052576
_cell_length_c 10.83392300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999637
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_GeTe(PbSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32052576
_cell_length_b 4.32052576
_cell_length_c 10.83392300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
10.766720175631
],
[
2.8419762850261953e-16,
2.494456664955235,
1.4663281423580004
],
[
2.8419762850261953e-16,
2.494456664955235,
7.439459913486001
],
[
2.160262998528073,
1.2472283324776174,
3.7461105592480006
],
[
2.160262998528073,
... | [
[
4.320525997056145,
0,
1.2239054047310456e-15
],
[
-2.160262998528072,
3.7416849974328517,
2.6455590213088424e-16
],
[
0,
0,
10.833923
]
] | [
32,
52,
82,
82,
34,
34
] | [
1,
1,
1
] | -0.604979 | 0.8393 | 0.027189 | 156 | 156 | [
"Ge",
"Pb",
"Se",
"Te"
] |
mp-1183962 | mp-1183962 | Eu2CdPb | # generated using pymatgen
data_Eu2CdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66868556
_cell_length_b 5.66868556
_cell_length_c 5.66868556
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Eu2CdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01673200
_cell_length_b 8.01673200
_cell_length_c 8.01673200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6364085670086723,
1.1571155945235931,
2.8343427800000005
],
[
4.909225701026017,
3.4713467835707794,
8.50302834
],
[
3.2728171340173446,
2.3142311890471863,
5.668685560000001
],
[
0,
0,
0
]
] | [
[
4.909225701026017,
0,
2.834342780000001
],
[
1.6364085670086725,
4.6284623780943726,
2.8343427800000005
],
[
0,
0,
5.66868556
]
] | [
63,
63,
48,
82
] | [
1,
1,
1
] | -0.490416 | 0 | 0 | 225 | 225 | [
"Cd",
"Eu",
"Pb"
] |
mp-1208420 | mp-1208420 | Tb5BiPd2 | # generated using pymatgen
data_Tb5BiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.85070798
_cell_length_b 8.85070798
_cell_length_c 8.85070798
_cell_angle_alpha 127.12358216
_cell_angle_beta 127.12358216
_cell_angle_gamma 78.04915633
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tb5BiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88124400
_cell_length_b 7.88124400
_cell_length_c 13.75180399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
2.6560957182304845,
3.4189445369258133,
-3.5089852182537418
],
[
3.8947325766264735,
6.731218004299541,
-3.76948343853275
],
[
1.4174588598344953,
0.10667106955208493,
5.602220982025265
],
[
2.903193809549644,
2.019119237283204,
... | [
[
7.056984461524692,
0,
-3.508985217997936
],
[
-1.7447930250637234,
6.837889073851627,
-3.5089852185095474
],
[
0,
0,
8.85070798
]
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
83,
83,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.688727 | 0 | 0.004651 | 140 | 140 | [
"Bi",
"Pd",
"Tb"
] |
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