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-1207627 | mp-1207627 | YGePd2 | # generated using pymatgen
data_YGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61253600
_cell_length_b 7.13598500
_cell_length_c 7.45014000
_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_YGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61253600
_cell_length_b 7.13598500
_cell_length_c 7.45014000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8161749851199996,
5.35198875,
3.93038095812
],
[
4.79636101488,
1.78399625,
3.5197590418800004
],
[
3.62244298512,
1.78399625,
7.244829041880001
],
[
1.99009301488,
5.35198875,
0.20531095812000044
],
[
4.8019230380560005,
5.35198875,
6.... | [
[
5.612536,
0,
3.4366871237496447e-16
],
[
-4.3695305945067624e-16,
7.135985,
4.3695305945067624e-16
],
[
0,
0,
7.45014
]
] | [
39,
39,
39,
39,
32,
32,
32,
32,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.912917 | 0 | 0 | 62 | 62 | [
"Ge",
"Pd",
"Y"
] |
mp-1219666 | mp-1219666 | Rb3(SeO4)2 | # generated using pymatgen
data_Rb3(SeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15841454
_cell_length_b 6.15841454
_cell_length_c 8.52826787
_cell_angle_alpha 67.49247653
_cell_angle_beta 67.49247653
_cell_angle_gamma 60.11680434
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb3(SeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.66040400
_cell_length_b 6.16928400
_cell_length_c 8.52826787
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.24978707
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.4524020111149296,
5.169548173204993,
-2.2610543551701614
],
[
0.7820549254695546,
4.133614777566912,
1.864193440482865
],
[
1.6893122019551767,
1.0759109694329232,
4.250546654515635
],
[
-0.9259411256236098,
3.1318167973125206,
5.996099893558467
],
... | [
[
5.780824303905173,
0,
-2.123238096366651
],
[
-3.321654657924505,
5.1838140294139405,
-0.14405585174872448
],
[
0,
0,
8.393279821096527
]
] | [
37,
37,
37,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.587431 | 0 | 0.040454 | 5 | 5 | [
"O",
"Rb",
"Se"
] |
mp-557464 | mp-557464 | MoSeCl7O | # generated using pymatgen
data_MoSeCl7O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17154400
_cell_length_b 8.57027856
_cell_length_c 9.98508401
_cell_angle_alpha 89.61958062
_cell_angle_beta 113.03357790
_cell_angle_gamma 108.55392259
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_MoSeCl7O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17154400
_cell_length_b 8.57027856
_cell_length_c 9.98508401
_cell_angle_alpha 89.61958062
_cell_angle_beta 113.03357790
_cell_angle_gamma 108.55392259
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.2246265271833576,
5.256115967353174,
6.703055200933786
],
[
7.234536461235728,
2.794237403126718,
6.536215619761866
],
[
4.509405381063453,
1.9655420775228896,
9.418603017780878
],
[
5.949757607355632,
6.084811292957003,
3.8206678029147736
],
[
... | [
[
7.5200734515186465,
0,
3.197284258194828
],
[
2.9390895369004384,
8.050353370479892,
0.056902552500823926
],
[
0,
0,
9.98508401
]
] | [
42,
42,
34,
34,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
8,
8
] | [
1,
1,
1
] | -1.130995 | 2.442 | 0.032618 | 2 | 2 | [
"Cl",
"Mo",
"O",
"Se"
] |
mp-2124 | mp-2124 | Ho4Sb3 | # generated using pymatgen
data_Ho4Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93235103
_cell_length_b 7.93235103
_cell_length_c 7.93235103
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ho4Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.15949001
_cell_length_b 9.15949001
_cell_length_c 9.15949001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.609019205153097,
3.238368747267026,
-2.8143188228129397
],
[
1.326682615864178,
2.2978816956857364,
4.9042817887699375
],
[
1.0859809050403744,
6.476737494534052,
-4.350127746192333
],
[
1.326682615864178,
4.178855798848315,
0.9381062737699364
],
[... | [
[
7.4786922735374635,
0,
-2.6441170111723196
],
[
-3.7393461367687326,
6.476737494534052,
-2.644117009413841
],
[
0,
0,
7.93235103
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.048557 | 0 | 0.023246 | 220 | 220 | [
"Ho",
"Sb"
] |
mp-30741 | mp-30741 | PaIr3 | # generated using pymatgen
data_PaIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08868100
_cell_length_b 4.08868100
_cell_length_c 4.08868100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PaIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08868100
_cell_length_b 4.08868100
_cell_length_c 4.08868100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0,
0,
0
],
[
-1.2517975248461498e-16,
2.0443405,
2.0443405
],
[
2.0443405,
2.0443405,
2.5035950496922997e-16
],
[
2.0443405,
0,
2.0443405
]
] | [
[
4.088681,
0,
2.5035950496922997e-16
],
[
-2.5035950496922997e-16,
4.088681,
2.5035950496922997e-16
],
[
0,
0,
4.088681
]
] | [
91,
77,
77,
77
] | [
1,
1,
1
] | -0.865059 | 0 | 0 | 221 | 221 | [
"Pa",
"Ir"
] |
mp-1212858 | mp-1212858 | Dy5SbPt2 | # generated using pymatgen
data_Dy5SbPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76145885
_cell_length_b 8.76145885
_cell_length_c 8.76145885
_cell_angle_alpha 127.55879331
_cell_angle_beta 127.55879331
_cell_angle_gamma 77.34086349
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Dy5SbPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74212400
_cell_length_b 7.74212400
_cell_length_c 13.68107001
_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
],
[
2.630369606065956,
3.3690164661285182,
-3.4206908416606767
],
[
3.879099227840493,
6.60647957728765,
-3.652642247774006
],
[
1.381639984291418,
0.13155335496938572,
5.5727194144526555
],
[
2.837880987819289,
1.9967284650462531,
... | [
[
6.945455943139445,
0,
-3.420690841794131
],
[
-1.6847167310075326,
6.7380329322570365,
-3.420690841527222
],
[
0,
0,
8.76145885
]
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
51,
51,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.990767 | 0 | 0.022825 | 140 | 140 | [
"Dy",
"Pt",
"Sb"
] |
mp-571203 | mp-571203 | Sr(CoAs)2 | # generated using pymatgen
data_Sr(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48867332
_cell_length_b 6.48867332
_cell_length_c 6.48867332
_cell_angle_alpha 144.26306920
_cell_angle_beta 144.26306920
_cell_angle_gamma 51.43409278
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr(CoAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98187600
_cell_length_b 3.98187600
_cell_length_c 11.69191400
_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
],
[
2.7438833023163527,
0.9423200592412558,
2.0225663779767493
],
[
0.6520420411726917,
2.8269601777237674,
2.0225663776140417
],
[
1.204833560765791,
1.3372953967123467,
3.7372679899467056
],
[
2.191091782723253,
2.4319848402526762,... | [
[
3.789803932888183,
0,
-1.2217702818418967
],
[
-0.3938785893991387,
3.7692802369650233,
-1.2217702825673125
],
[
0,
0,
6.48867332
]
] | [
38,
27,
27,
33,
33
] | [
1,
1,
1
] | -0.614874 | 0 | 0 | 139 | 139 | [
"Sr",
"Co",
"As"
] |
mp-29570 | mp-29570 | Ca2Si3Ag | # generated using pymatgen
data_Ca2Si3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42100021
_cell_length_b 8.33683193
_cell_length_c 6.01914922
_cell_angle_alpha 69.69952733
_cell_angle_beta 68.20401659
_cell_angle_gamma 42.09645608
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2Si3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34502000
_cell_length_b 8.67647800
_cell_length_c 14.43508600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.9783677386656833,
1.3879825364953098,
2.0801119371843195
],
[
3.9975438538256562,
1.3720151853954679,
6.248527902185675
],
[
0.6445507776133695,
4.163947609485931,
2.0801119369488807
],
[
0.6253746624533967,
4.179914960585774,
6.248527901947526
],
... | [
[
5.64527621919184,
0,
-2.0883040276979594
],
[
-1.0223577029127875,
5.551930145981242,
-2.0883040281688396
],
[
0,
0,
8.33683193
]
] | [
20,
20,
20,
20,
14,
14,
14,
14,
14,
14,
47,
47
] | [
1,
1,
1
] | -0.458026 | 0 | 0 | 69 | 69 | [
"Ag",
"Ca",
"Si"
] |
mp-1069004 | mp-1069004 | U2OsC2 | # generated using pymatgen
data_U2OsC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71216976
_cell_length_b 6.71216976
_cell_length_c 6.71216976
_cell_angle_alpha 150.21844242
_cell_angle_beta 150.21844242
_cell_angle_gamma 42.62084769
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U2OsC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44975000
_cell_length_b 3.44975000
_cell_length_c 12.50645199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0012040524595722,
2.1480786609502847,
0.8137821906384193
],
[
1.0969659571228325,
1.1774757108793448,
4.125372959666891
],
[
0,
0,
0
],
[
2.5686555769046566,
2.757177223031484,
2.9478039072352105
],
[
0.5295144326777478,
0.5683771487981457,... | [
[
3.333898595714527,
0,
-0.8865073047931195
],
[
-0.23572858613212244,
3.325554371829629,
-0.8865073049015711
],
[
0,
0,
6.71216976
]
] | [
92,
92,
76,
6,
6
] | [
1,
1,
1
] | -0.194531 | 0 | 0 | 139 | 139 | [
"C",
"Os",
"U"
] |
mp-568727 | mp-568727 | ErRh3C | # generated using pymatgen
data_ErRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17002200
_cell_length_b 4.17002200
_cell_length_c 4.17002200
_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_ErRh3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17002200
_cell_length_b 4.17002200
_cell_length_c 4.17002200
_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
],
[
-1.2767010236685112e-16,
2.085011,
2.085011
],
[
2.085011,
2.085011,
2.5534020473370224e-16
],
[
2.085011,
0,
2.085011
],
[
2.085011,
2.085011,
2.0850110000000006
]
] | [
[
4.170022,
0,
2.5534020473370224e-16
],
[
-2.5534020473370224e-16,
4.170022,
2.5534020473370224e-16
],
[
0,
0,
4.170022
]
] | [
68,
45,
45,
45,
6
] | [
1,
1,
1
] | -0.528032 | 0 | 0 | 221 | 221 | [
"C",
"Er",
"Rh"
] |
mp-1183070 | mp-1183070 | Ac2TlSn | # generated using pymatgen
data_Ac2TlSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82080544
_cell_length_b 5.82080544
_cell_length_c 5.82080544
_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_Ac2TlSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23186200
_cell_length_b 8.23186200
_cell_length_c 8.23186200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6803217938422186,
1.1881669350013757,
2.91040272
],
[
5.040965381526656,
3.5645008050041307,
8.73120816
],
[
0,
0,
0
],
[
3.3606435876844376,
2.376333870002753,
5.820805439999999
]
] | [
[
5.040965381526656,
0,
2.9104027200000004
],
[
1.680321793842219,
4.752667740005507,
2.91040272
],
[
0,
0,
5.820805439999999
]
] | [
89,
89,
81,
50
] | [
1,
1,
1
] | -0.471523 | 0 | 0 | 225 | 225 | [
"Ac",
"Sn",
"Tl"
] |
mp-865191 | mp-865191 | FeGeRu2 | # generated using pymatgen
data_FeGeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25244967
_cell_length_b 4.25244967
_cell_length_c 4.25244967
_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_FeGeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01387200
_cell_length_b 6.01387200
_cell_length_c 6.01387200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4551529616898367,
1.7360553080611183,
4.252449670000001
],
[
0,
0,
0
],
[
1.227576480844918,
0.8680276540305599,
2.1262248350000013
],
[
3.682729442534754,
2.6040829620916774,
6.378674504999999
]
] | [
[
3.682729442534753,
0,
2.1262248349999995
],
[
1.2275764808449185,
3.4721106161222366,
2.1262248349999995
],
[
0,
0,
4.25244967
]
] | [
26,
32,
44,
44
] | [
1,
1,
1
] | -0.161275 | 0 | 0 | 225 | 225 | [
"Fe",
"Ge",
"Ru"
] |
mp-1220103 | mp-1220103 | PrErMn4Co13 | # generated using pymatgen
data_PrErMn4Co13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34381336
_cell_length_b 6.38446774
_cell_length_c 6.38446764
_cell_angle_alpha 83.06564421
_cell_angle_beta 82.60617607
_cell_angle_gamma 82.60618571
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_PrErMn4Co13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.55851874
_cell_length_b 8.46642960
_cell_length_c 6.34381336
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.89896018
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.426191931148573,
2.1959993292407622,
2.7776719046435336
],
[
4.613376722920592,
4.1157154679274575,
5.214474627426579
],
[
6.26730051982238,
5.660613455360022,
7.161715784527683
],
[
0.7403471344095166,
0.6235888647614096,
0.7954329729116711
],
[
... | [
[
6.291064804739021,
0,
0.8163770998065056
],
[
0.7284704368925587,
6.295761337937885,
0.7708101720922247
],
[
0,
0,
6.38446764
]
] | [
59,
68,
25,
25,
25,
25,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.020365 | 0 | 0.048089 | 8 | 8 | [
"Co",
"Er",
"Mn",
"Pr"
] |
mp-1173888 | mp-1173888 | Li2CoO3 | # generated using pymatgen
data_Li2CoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06136585
_cell_length_b 5.06136585
_cell_length_c 5.03272203
_cell_angle_alpha 81.16996858
_cell_angle_beta 81.16996858
_cell_angle_gamma 121.27933647
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2CoO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96318000
_cell_length_b 8.82250199
_cell_length_c 5.03272203
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.24500856
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.278703888839103,
2.3898544992792976,
4.1237688355120525
],
[
1.3803187721246832,
2.3898544992792976,
4.2145450572443215
],
[
2.8655442180057067,
2.3898544992792976,
6.635788150056942
],
[
2.879866894446779,
4.876972015030235e-17,
5.003507445671842
],... | [
[
4.32567677356706,
0,
2.433449428541987
],
[
1.3732632326632035,
4.779708998558595,
0.7725419174133733
],
[
0,
0,
5.06136585
]
] | [
3,
3,
3,
3,
27,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.708656 | 0.4205 | 0.072577 | 5 | 5 | [
"Co",
"Li",
"O"
] |
mp-1187579 | mp-1187579 | TmMg3 | # generated using pymatgen
data_TmMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62540900
_cell_length_b 4.62540900
_cell_length_c 4.62540900
_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_TmMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62540900
_cell_length_b 4.62540900
_cell_length_c 4.62540900
_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
],
[
2.3127045,
2.3127045,
2.8322461632986803e-16
],
[
2.3127045,
0,
2.3127045
],
[
-1.4161230816493401e-16,
2.3127045,
2.3127045
]
] | [
[
4.625409,
0,
2.8322461632986803e-16
],
[
-2.8322461632986803e-16,
4.625409,
2.8322461632986803e-16
],
[
0,
0,
4.625409
]
] | [
69,
12,
12,
12
] | [
1,
1,
1
] | -0.037379 | 0 | 0.007407 | 221 | 221 | [
"Mg",
"Tm"
] |
mp-33322 | mp-33322 | LiHoSe2 | # generated using pymatgen
data_LiHoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02747364
_cell_length_b 7.02747364
_cell_length_c 7.02747364
_cell_angle_alpha 132.40142451
_cell_angle_beta 132.40142451
_cell_angle_gamma 69.59575467
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiHoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67164800
_cell_length_b 5.67164800
_cell_length_c 11.54150601
_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
],
[
3.639667210561979,
1.2725598232283175,
1.2250344553326387
],
[
0.5402863818179745,
3.8176794696849528,
1.225034455397533
],
[
2.0899767961899767,
2.545119646456635,
-2.288702364634914
],
[
3.1199758807026905,
3.7994258715805658,
... | [
[
5.189357624933981,
0,
-2.2887023646998075
],
[
-1.0094040325540279,
5.090239292913271,
-2.2887023645700206
],
[
0,
0,
7.02747364
]
] | [
3,
3,
67,
67,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.911602 | 1.5785 | 0.017846 | 141 | 141 | [
"Li",
"Ho",
"Se"
] |
mp-570553 | mp-570553 | FeP4 | # generated using pymatgen
data_FeP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78797995
_cell_length_b 5.78797995
_cell_length_c 11.09396729
_cell_angle_alpha 89.57827365
_cell_angle_beta 89.57827365
_cell_angle_gamma 128.20211269
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeP4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05620800
_cell_length_b 10.41333800
_cell_length_c 11.09396729
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.96556042
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5277450214501536,
4.416265405136878,
8.363077586511654
],
[
5.055490042900308,
0.7904035940978236,
2.8586960605233105
],
[
3.7916175321752306,
2.6033344996173504,
5.6108868235174825
],
[
1.2638725107250766,
2.6033344996173504,
0.02130105950582727
],
... | [
[
5.055490042900308,
0,
0.08520423802330937
],
[
2.527745021450153,
5.206668999234701,
0.04260211901165454
],
[
0,
0,
11.09396729
]
] | [
26,
26,
26,
26,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.371781 | 0.8966 | 0 | 15 | 15 | [
"Fe",
"P"
] |
mp-1184921 | mp-1184921 | In3Pb | # generated using pymatgen
data_In3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49219171
_cell_length_b 5.49219171
_cell_length_c 5.49219171
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | # generated using pymatgen
data_In3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76713200
_cell_length_b 7.76713200
_cell_length_c 7.76713200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | [
[
4.756377543314296,
3.363266814760951,
8.238287565
],
[
1.585459181104766,
1.1210889382536522,
2.7460958550000014
],
[
3.170918362209531,
2.2421778765073013,
5.49219171
],
[
0,
0,
0
]
] | [
[
4.756377543314297,
0,
2.7460958549999996
],
[
1.5854591811047642,
4.484355753014601,
2.746095855
],
[
0,
0,
5.492191709999999
]
] | [
49,
49,
49,
82
] | [
1,
1,
1
] | -0.001762 | 0 | 0 | 225 | 225 | [
"In",
"Pb"
] |
mp-7922 | mp-7922 | CaPdF6 | # generated using pymatgen
data_CaPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81178146
_cell_length_b 5.81178146
_cell_length_c 5.81178092
_cell_angle_alpha 55.03706423
_cell_angle_beta 55.03706423
_cell_angle_gamma 55.03705776
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaPdF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37049817
_cell_length_b 5.37049817
_cell_length_c 14.74667628
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2489826424216286,
2.2178035320974634,
5.387250862505519
],
[
0,
0,
0
],
[
1.8993857072444786,
0.37214299707889026,
5.588596558059446
],
[
1.7517714999812362,
3.4567306836260054,
6.608656524565037
],
[
2.147281117632161,
2.8023056529817505,
... | [
[
4.762888085547625,
0,
2.4813604025055196
],
[
1.7350771992956318,
4.435607064194928,
2.4813604025055196
],
[
0,
0,
5.81178092
]
] | [
20,
46,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.61753 | 2.1437 | 0 | 148 | 148 | [
"Ca",
"Pd",
"F"
] |
mp-1183953 | mp-1183953 | CsKRb2 | # generated using pymatgen
data_CsKRb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.05196634
_cell_length_b 8.05196634
_cell_length_c 8.05196634
_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_CsKRb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.38720000
_cell_length_b 11.38720000
_cell_length_c 11.38720000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.648804933904804,
3.2872014931775677,
8.05196634
],
[
0,
0,
0
],
[
6.973207400857207,
4.930802239766351,
12.077949509999998
],
[
2.3244024669524026,
1.6436007465887827,
4.025983169999999
]
] | [
[
6.973207400857208,
0,
4.025983170000001
],
[
2.3244024669524026,
6.574402986355134,
4.02598317
],
[
0,
0,
8.051966339999998
]
] | [
55,
19,
37,
37
] | [
1,
1,
1
] | 0.024902 | 0 | 0.024902 | 225 | 225 | [
"Cs",
"K",
"Rb"
] |
mp-1029770 | mp-1029770 | BaCrN2 | # generated using pymatgen
data_BaCrN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46819848
_cell_length_b 6.46819848
_cell_length_c 7.82344300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 125.91374281
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaCrN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88167600
_cell_length_b 11.52199001
_cell_length_c 7.82344300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.0348017609515042e-15,
1.8300491946966504,
3.4443411917369993
],
[
2.9408380013419424,
3.930945808472285,
4.379101808263001
],
[
-7.481233797580481e-16,
3.9309458084722846,
7.356062691737001
],
[
2.9408380013419415,
1.8300491946966508,
0.46738030826300... | [
[
5.881676002683884,
0,
1.6661432088284113e-15
],
[
-2.940838001341942,
5.760995003168936,
3.9606292823908875e-16
],
[
0,
0,
7.823443
]
] | [
56,
56,
56,
56,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.985674 | 0.0598 | 0 | 64 | 64 | [
"Ba",
"Cr",
"N"
] |
mp-8725 | mp-8725 | HfSnS3 | # generated using pymatgen
data_HfSnS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71703700
_cell_length_b 9.50240000
_cell_length_c 14.26097300
_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_HfSnS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71703700
_cell_length_b 9.50240000
_cell_length_c 14.26097300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.78777775,
3.2743654991999995,
6.429573938023
],
[
0.9292592499999996,
6.2280345008,
7.831399061977001
],
[
2.7877777499999996,
8.025565499199999,
0.7009125619770006
],
[
0.9292592499999999,
1.4768345008,
13.560060438023
],
[
2.7877777499999996,... | [
[
3.717037,
0,
2.27602873218114e-16
],
[
-5.818541872108905e-16,
9.5024,
5.818541872108905e-16
],
[
0,
0,
14.260973
]
] | [
72,
72,
72,
72,
50,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.432454 | 1.2463 | 0 | 62 | 62 | [
"Hf",
"S",
"Sn"
] |
mp-1079844 | mp-1079844 | ThGaIr | # generated using pymatgen
data_ThGaIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25445087
_cell_length_b 7.25445087
_cell_length_c 4.10923300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000797
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThGaIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25445087
_cell_length_b 7.25445087
_cell_length_c 4.10923300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.054616500000001,
3.677119371196795,
-2.122985517804612
],
[
2.0546165000000007,
2.6054188681722628,
1.5042397681189037
],
[
2.054616500000002,
6.282538239369059,
0.6187474975223709
],
[
5.631029983175372e-16,
1.470792462142211,
-0.8491622875457067
],... | [
[
4.109233,
0,
2.5161795202003376e-16
],
[
2.4053129253060006e-15,
6.282538239369059,
-3.6272245610816696
],
[
0,
0,
7.25445087
]
] | [
90,
90,
90,
31,
31,
31,
77,
77,
77
] | [
1,
1,
1
] | -0.929441 | 0 | 0 | 189 | 189 | [
"Ga",
"Ir",
"Th"
] |
mp-1214944 | mp-1214944 | AgRh(SO4)2 | # generated using pymatgen
data_AgRh(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80481092
_cell_length_b 4.80481092
_cell_length_c 7.51359625
_cell_angle_alpha 87.04419025
_cell_angle_beta 87.04419025
_cell_angle_gamma 65.49035749
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_AgRh(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.08250428
_cell_length_b 5.19788000
_cell_length_c 7.51359625
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.51492951
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
3.756798125
],
[
0,
0,
0
],
[
4.297149467949118,
2.7687166015944014,
1.9033212588415989
],
[
2.4843897757850293,
1.600728871162657,
6.105802179289224
],
[
4.799146128927294,
3.0921604332697696,
3.225946648007045
],
[
1.98239... | [
[
4.798418612252066,
0,
0.24776359406541174
],
[
1.983120631482081,
4.369445472757058,
0.24776359406541174
],
[
0,
0,
7.51359625
]
] | [
47,
45,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.547557 | 1.1739 | 0 | 12 | 12 | [
"Ag",
"O",
"Rh",
"S"
] |
mp-1079440 | mp-1079440 | NiAsPd | # generated using pymatgen
data_NiAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24696355
_cell_length_b 6.24696355
_cell_length_c 3.75080600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999523
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NiAsPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24696355
_cell_length_b 6.24696355
_cell_length_c 3.75080600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.071266918609136e-15,
5.410029390852147,
1.5333417408048329
],
[
1.5440342095448555e-15,
4.032928049528297,
-2.328412318850997
],
[
5.272327090642814e-16,
1.377101341323851,
0.7950696772524292
],
[
1.380844612406091e-15,
3.6066862605680985,
-3.002645780... | [
[
3.750806,
0,
2.2967062810613437e-16
],
[
2.0712669186091365e-15,
5.410029390852148,
-3.1234822253968675
],
[
0,
0,
6.24696355
]
] | [
28,
28,
28,
33,
33,
33,
46,
46,
46
] | [
1,
1,
1
] | -0.315646 | 0 | 0.011576 | 189 | 189 | [
"As",
"Ni",
"Pd"
] |
mp-1033 | mp-1033 | BeNi | # generated using pymatgen
data_BeNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.60511300
_cell_length_b 2.60511300
_cell_length_c 2.60511300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be... | # generated using pymatgen
data_BeNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.60511300
_cell_length_b 2.60511300
_cell_length_c 2.60511300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be... | [
[
0,
0,
0
],
[
1.3025565,
1.3025565,
1.3025565000000001
]
] | [
[
2.605113,
0,
1.5951716484335793e-16
],
[
-1.5951716484335793e-16,
2.605113,
1.5951716484335793e-16
],
[
0,
0,
2.605113
]
] | [
4,
28
] | [
1,
1,
1
] | -0.468281 | 0 | 0 | 221 | 221 | [
"Be",
"Ni"
] |
mp-754517 | mp-754517 | SrCa2I6 | # generated using pymatgen
data_SrCa2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96062880
_cell_length_b 7.96062880
_cell_length_c 7.33017100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000664
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrCa2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96062880
_cell_length_b 7.96062880
_cell_length_c 7.33017100
_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
],
[
3.6650855000000018,
4.596070873079932,
5.326380372302349e-7
],
[
3.665085500000001,
2.298035436539966,
3.9803146663190208
],
[
1.8804307571430001,
5.895683215434918e-16,
5.2015624248368
],
[
5.449740242857,
1.995913337314975e-16,... | [
[
7.330171,
0,
4.488435226176377e-16
],
[
2.6394559624085525e-15,
6.894106309619898,
-3.980313601042945
],
[
0,
0,
7.960628800000001
]
] | [
38,
20,
20,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.885488 | 3.8782 | 0.032609 | 162 | 162 | [
"Ca",
"I",
"Sr"
] |
mp-18840 | mp-18840 | BaMnO3 | # generated using pymatgen
data_BaMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89412336
_cell_length_b 7.89412336
_cell_length_c 7.89412318
_cell_angle_alpha 42.84145528
_cell_angle_beta 42.84145528
_cell_angle_gamma 42.84145389
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaMnO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76608205
_cell_length_b 5.76608205
_cell_length_c 21.47350779
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.952407987740185,
3.790130919080274,
8.509774536732715
],
[
1.6861899376348337,
1.0736630673224574,
3.596051361836423
],
[
0,
0,
0
],
[
4.726741480428285,
3.009701127404051,
3.739856142899047
],
[
2.9118564449467335,
1.8540928589986807,
... | [
[
5.367782871205704,
0,
2.105851359284569
],
[
2.2708150541693146,
4.863793986402731,
2.1058513592845696
],
[
0,
0,
7.89412318
]
] | [
56,
56,
56,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.467421 | 0.99 | 0.014898 | 166 | 166 | [
"Ba",
"Mn",
"O"
] |
mp-1206340 | mp-1206340 | ErMn2SiC | # generated using pymatgen
data_ErMn2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59200630
_cell_length_b 5.59200630
_cell_length_c 6.97634100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.60475989
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ErMn2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67761000
_cell_length_b 10.56206999
_cell_length_c 6.97634100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.524626897106341e-16,
4.820497058640467,
5.23225575
],
[
1.8388049990301836,
0.4605379379091013,
1.7440852500000006
],
[
7.885604117475102e-16,
1.7730758138815383,
6.549563339325
],
[
1.8388049990301834,
3.5079591826680296,
0.42677766067500095
],
[
... | [
[
3.6776099980603663,
0,
1.0417821247195059e-15
],
[
-1.8388049990301831,
5.281034996549568,
3.424116308053417e-16
],
[
0,
0,
6.976341
]
] | [
68,
68,
25,
25,
25,
25,
14,
14,
6,
6
] | [
1,
1,
1
] | -0.510137 | 0 | 0 | 63 | 63 | [
"C",
"Er",
"Mn",
"Si"
] |
mp-1216745 | mp-1216745 | Tm(AlCu)6 | # generated using pymatgen
data_Tm(AlCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58054880
_cell_length_b 6.58054880
_cell_length_c 6.58054880
_cell_angle_alpha 134.72052490
_cell_angle_beta 99.18864954
_cell_angle_gamma 97.85491471
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tm(AlCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06617400
_cell_length_b 8.53096199
_cell_length_c 8.64702599
_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
],
[
3.132116499188253,
3.9563920119116704,
5.6513556239566825
],
[
3.8499809878163473,
2.116528014783921,
3.9301625955370416
],
[
6.185471962070561,
3.9752605744346137,
4.911004421759529
],
[
5.472417715845743,
2.0976594522609777,
... | [
[
4.675792190911703,
0,
1.9501503396376703
],
[
2.306305296092898,
6.072920026695591,
1.050819080410571
],
[
0,
0,
6.5805487994454825
]
] | [
69,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.352041 | 0 | 0 | 71 | 71 | [
"Al",
"Cu",
"Tm"
] |
mp-867254 | mp-867254 | SmAgAu2 | # generated using pymatgen
data_SmAgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96296188
_cell_length_b 4.96296188
_cell_length_c 4.96296188
_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_SmAgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01868800
_cell_length_b 7.01868800
_cell_length_c 7.01868800
_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
],
[
2.8653673773958506,
2.0261207031473196,
4.962961879999999
],
[
1.4326836886979253,
1.013060351573659,
2.48148094
],
[
4.298051066093777,
3.0391810547209794,
7.444442820000001
]
] | [
[
4.298051066093777,
0,
2.4814809400000004
],
[
1.4326836886979257,
4.052241406294639,
2.4814809400000004
],
[
0,
0,
4.96296188
]
] | [
62,
47,
79,
79
] | [
1,
1,
1
] | -0.586156 | 0 | 0 | 225 | 225 | [
"Sm",
"Ag",
"Au"
] |
mp-867810 | mp-867810 | LiYHg2 | # generated using pymatgen
data_LiYHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03857988
_cell_length_b 5.03857988
_cell_length_c 5.03857988
_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_LiYHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12562800
_cell_length_b 7.12562800
_cell_length_c 7.12562800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.909025450051432,
2.0569916223756173,
5.0385798799999995
],
[
0,
0,
0
],
[
4.3635381750771485,
3.0854874335634253,
7.55786982
],
[
1.4545127250257162,
1.0284958111878084,
2.5192899400000006
]
] | [
[
4.363538175077149,
0,
2.5192899399999997
],
[
1.4545127250257157,
4.113983244751234,
2.5192899399999997
],
[
0,
0,
5.03857988
]
] | [
3,
39,
80,
80
] | [
1,
1,
1
] | -0.453182 | 0 | 0 | 225 | 225 | [
"Li",
"Y",
"Hg"
] |
mp-912 | mp-912 | LaPt2 | # generated using pymatgen
data_LaPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56329271
_cell_length_b 5.56329271
_cell_length_c 5.56329271
_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_LaPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86768400
_cell_length_b 7.86768400
_cell_length_c 7.86768400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
1.6059842718495936,
1.1356023691037846,
2.781646355000001
],
[
3.211968543699184,
2.27120473820757,
5.563292709999999
],
[
5.620944951473572,
3.9746082918632495,
9.735762242499998
],
[
4.817952815548775,
1.7034035536556782,
8.344939064999998
],
[
... | [
[
4.817952815548774,
0,
2.7816463549999995
],
[
1.6059842718495927,
4.542409476415143,
2.7816463549999995
],
[
0,
0,
5.56329271
]
] | [
57,
57,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.076226 | 0 | 0 | 227 | 227 | [
"La",
"Pt"
] |
mp-1227189 | mp-1227189 | CaH2C2O5 | # generated using pymatgen
data_CaH2C2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33067884
_cell_length_b 6.33067884
_cell_length_c 6.49943180
_cell_angle_alpha 76.01281178
_cell_angle_beta 76.01281178
_cell_angle_gamma 71.64017286
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaH2C2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.26657200
_cell_length_b 7.40995800
_cell_length_c 6.49943180
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.34262810
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.378001581874018,
4.831326204575288,
8.970002627899948
],
[
1.430417733839342,
1.0903095308741009,
0.5897416668046953
],
[
4.367993387682009,
3.5854633491125325,
4.2535604035479055
],
[
3.1768277582113877,
2.6847872579413883,
5.3061838911567385
],
[... | [
[
6.142972931237155,
0,
1.530156247352322
],
[
1.6738438779672982,
5.9105298498615,
1.530156247352322
],
[
0,
0,
6.4994318
]
] | [
20,
20,
1,
1,
1,
1,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.931165 | 3.5111 | 0.063035 | 5 | 5 | [
"C",
"Ca",
"H",
"O"
] |
mp-18885 | mp-18885 | LaCrS2O | # generated using pymatgen
data_LaCrS2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75736200
_cell_length_b 8.52884800
_cell_length_c 11.29895700
_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_LaCrS2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75736200
_cell_length_b 8.52884800
_cell_length_c 11.29895700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9393442573619996,
4.6586358834079995,
3.9799446136800003
],
[
2.8180177426379993,
3.870212116592,
7.31901238632
],
[
0.9393442573619999,
0.39420335456,
1.66953388632
],
[
2.8180177426379993,
8.134636116592,
9.62942311368
],
[
0.9393442573619996... | [
[
3.757362,
0,
2.3007206732689486e-16
],
[
-5.222413201807153e-16,
8.528848,
5.222413201807153e-16
],
[
0,
0,
11.298957
]
] | [
57,
57,
57,
57,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.250528 | 1.0281 | 0.025715 | 62 | 62 | [
"Cr",
"La",
"O",
"S"
] |
mp-1021498 | mp-1021498 | P3Pd | # generated using pymatgen
data_P3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12090427
_cell_length_b 7.12090427
_cell_length_c 7.12090427
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_P3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.22251199
_cell_length_b 8.22251199
_cell_length_c 8.22251199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P3... | [
[
2.8987707102791225,
0.7843056982011289,
1.0891660439896713
],
[
0.4580557553701747,
5.029888291206401,
1.2844687121507972
],
[
-1.3636939675376998,
5.029888291206401,
-0.0037028700066338506
],
[
4.720520433186996,
0.7843056982011289,
2.3773376261471024
... | [
[
6.713652931298595,
0,
-2.3736347577190626
],
[
-3.356826465649298,
5.81419398940753,
-2.373634756140469
],
[
0,
0,
7.12090427
]
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.263968 | 0 | 0.058184 | 204 | 204 | [
"P",
"Pd"
] |
mp-9362 | mp-9362 | RbPrS2 | # generated using pymatgen
data_RbPrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10166857
_cell_length_b 8.10166857
_cell_length_c 8.10166846
_cell_angle_alpha 30.49323050
_cell_angle_beta 30.49323050
_cell_angle_gamma 30.49323101
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbPrS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26105995
_cell_length_b 4.26105995
_cell_length_c 23.15736172
_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
],
[
3.0069556778828184,
1.8221035524178255,
5.171383028434086
],
[
4.613776569561704,
2.7957773835162345,
7.377928351305791
],
[
1.4001347862039324,
0.848429721319417,
2.9648377055623807
]
] | [
[
4.111082812231302,
0,
1.1205487984340854
],
[
1.9028285435343342,
3.644207104835651,
1.1205487984340854
],
[
0,
0,
8.10166846
]
] | [
37,
59,
16,
16
] | [
1,
1,
1
] | -2.059299 | 2.358 | 0 | 166 | 166 | [
"Pr",
"Rb",
"S"
] |
mp-976273 | mp-976273 | Hf3Ge2 | # generated using pymatgen
data_Hf3Ge2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16504900
_cell_length_b 7.16504900
_cell_length_c 3.70220000
_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_Hf3Ge2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16504900
_cell_length_b 7.16504900
_cell_length_c 3.70220000
_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
],
[
3.7022,
3.5825245,
3.5825245000000003
],
[
1.8510999999999997,
4.801120208675,
1.2185957086750001
],
[
1.8510999999999995,
2.3639287913250002,
5.946453291325001
],
[
1.8510999999999993,
5.946453291325,
4.801120208675
],
[... | [
[
3.7022,
0,
2.2669436899016653e-16
],
[
-4.387327161791972e-16,
7.165049,
4.387327161791972e-16
],
[
0,
0,
7.165049
]
] | [
72,
72,
72,
72,
72,
72,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.694425 | 0 | 0 | 127 | 127 | [
"Hf",
"Ge"
] |
mp-9957 | mp-9957 | V2GeC | # generated using pymatgen
data_V2GeC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01442557
_cell_length_b 3.01442557
_cell_length_c 12.16625100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999061
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2GeC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01442557
_cell_length_b 3.01442557
_cell_length_c 12.16625100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.545776431475244e-16,
1.7403793319543515,
5.013018560793001
],
[
1.5072129989184049,
0.8701896659771756,
7.1532324392070015
],
[
1.5072129989184049,
0.8701896659771756,
11.096144060793002
],
[
5.545776431475244e-16,
1.7403793319543515,
1.070106939207
... | [
[
3.0144259978368084,
0,
8.539173872412881e-16
],
[
-1.5072129989184035,
2.610568997931527,
1.8458033127842177e-16
],
[
0,
0,
12.166251
]
] | [
23,
23,
23,
23,
32,
32,
6,
6
] | [
1,
1,
1
] | -0.484509 | 0 | 0 | 194 | 194 | [
"V",
"Ge",
"C"
] |
mp-1186855 | mp-1186855 | TbAl3 | # generated using pymatgen
data_TbAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27156200
_cell_length_b 4.27156200
_cell_length_c 4.27156200
_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_TbAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27156200
_cell_length_b 4.27156200
_cell_length_c 4.27156200
_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
],
[
2.135781,
2.135781,
2.6155773653297335e-16
],
[
2.135781,
0,
2.135781
],
[
-1.3077886826648667e-16,
2.135781,
2.135781
]
] | [
[
4.271562,
0,
2.6155773653297335e-16
],
[
-2.6155773653297335e-16,
4.271562,
2.6155773653297335e-16
],
[
0,
0,
4.271562
]
] | [
65,
13,
13,
13
] | [
1,
1,
1
] | -0.42238 | 0 | 0.013148 | 221 | 221 | [
"Al",
"Tb"
] |
mp-1220664 | mp-1220664 | Nb3AlCr8 | # generated using pymatgen
data_Nb3AlCr8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44750847
_cell_length_b 8.44750847
_cell_length_c 8.44750821
_cell_angle_alpha 33.58571277
_cell_angle_beta 33.58571277
_cell_angle_gamma 33.58570915
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb3AlCr8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88118022
_cell_length_b 4.88118022
_cell_length_c 23.89070568
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.247599740903225,
2.6013800525101183,
2.8199465844268694
],
[
0.010120356021488102,
0.006198063349773526,
8.413972866170024
],
[
3.3906319175524344,
2.076542700289705,
5.659640222306361
],
[
0.8493282799201977,
0.5201586260920413,
5.633129364910897
],... | [
[
4.6730251355370935,
0,
1.410233493651329
],
[
2.123721688833692,
4.16256772986805,
1.4102334936513294
],
[
0,
0,
8.44750821
]
] | [
41,
41,
41,
13,
24,
24,
24,
24,
24,
24,
24,
24
] | [
1,
1,
1
] | -0.066744 | 0 | 0.013907 | 160 | 160 | [
"Al",
"Cr",
"Nb"
] |
mp-9305 | mp-9305 | Mn4As3 | # generated using pymatgen
data_Mn4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74080040
_cell_length_b 6.74080040
_cell_length_c 9.39959344
_cell_angle_alpha 76.64625647
_cell_angle_beta 76.64625647
_cell_angle_gamma 30.40146353
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn4As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.00992200
_cell_length_b 3.53489600
_cell_length_c 9.39959344
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.84735955
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3045569404262695e-15,
2.74408426564754,
0.8834640512316565
],
[
1.7674479998685033,
3.57182162851259,
6.959257416988292
],
[
1.2185698530447576e-15,
4.333444088477571,
4.0993915169386375
],
[
1.767447999868503,
1.9824618056825585,
3.74332995128131
],... | [
[
3.5348959997370044,
0,
2.1644995356983527e-16
],
[
-1.7674479998685004,
6.31590589416013,
-1.5568719717800532
],
[
0,
0,
9.39959344
]
] | [
25,
25,
25,
25,
25,
25,
25,
25,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.177196 | 0 | 0.054719 | 12 | 12 | [
"As",
"Mn"
] |
mp-1225993 | mp-1225993 | Cu2S | # generated using pymatgen
data_Cu2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43325953
_cell_length_b 5.43325953
_cell_length_c 5.62789457
_cell_angle_alpha 89.52229093
_cell_angle_beta 89.52229093
_cell_angle_gamma 66.14561015
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu... | # generated using pymatgen
data_Cu2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.10590200
_cell_length_b 5.92990600
_cell_length_c 5.62789457
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.57007644
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu... | [
[
3.8150268898151967,
2.4845282410613794,
2.859247083830819
],
[
1.098491548219136,
2.4845282410613794,
2.8365971844154094
],
[
2.7165353415960607,
5.336630222150122e-17,
2.8365971844154094
],
[
3.8150268898151967,
2.4845282410613794,
0.04529979883081918
... | [
[
5.433070683192121,
0,
0.04529979883081918
],
[
2.196983096438272,
4.969056482122759,
0.04529979883081918
],
[
0,
0,
5.62789457
]
] | [
29,
29,
29,
29,
16,
16
] | [
1,
1,
1
] | -0.243288 | 1.2158 | 0.061917 | 12 | 12 | [
"Cu",
"S"
] |
mp-1024069 | mp-1024069 | Na2Zn3S4 | # generated using pymatgen
data_Na2Zn3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72099499
_cell_length_b 8.72099499
_cell_length_c 8.72099499
_cell_angle_alpha 141.08358228
_cell_angle_beta 108.60454627
_cell_angle_gamma 84.42793317
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Na2Zn3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81026200
_cell_length_b 10.17755800
_cell_length_c 12.91825000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.738547232221011,
5.004148677138187,
5.507216304667674
],
[
4.837989202465865,
2.9903759026396326,
7.9315869708805495
],
[
1.5782305208215937,
1.0068783927246974,
8.437257430432016
],
[
5.998305913865281,
6.987646187053122,
5.001545845116208
],
[
... | [
[
5.478407239782977,
0,
1.9355099123935389
],
[
2.098129194903897,
7.99452457977782,
2.782298373723651
],
[
0,
0,
8.720994989431034
]
] | [
11,
11,
11,
11,
30,
30,
30,
30,
30,
30,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.057184 | 2.0222 | 0.075932 | 72 | 72 | [
"Na",
"S",
"Zn"
] |
mp-1226544 | mp-1226544 | CeGdN2 | # generated using pymatgen
data_CeGdN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55247100
_cell_length_b 3.55247100
_cell_length_c 4.98844500
_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_CeGdN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55247100
_cell_length_b 3.55247100
_cell_length_c 4.98844500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7762355,
1.7762355,
2.4942225
],
[
0,
0,
0
],
[
0,
0,
2.4942225
],
[
1.7762355,
1.7762355,
2.1752611196068986e-16
]
] | [
[
3.552471,
0,
2.1752611196068986e-16
],
[
-2.1752611196068986e-16,
3.552471,
2.1752611196068986e-16
],
[
0,
0,
4.988445
]
] | [
58,
64,
7,
7
] | [
1,
1,
1
] | -1.707376 | 0 | 0.011546 | 123 | 123 | [
"Ce",
"Gd",
"N"
] |
mp-1226598 | mp-1226598 | CeTh3O8 | # generated using pymatgen
data_CeTh3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.07551586
_cell_length_b 13.07551586
_cell_length_c 13.07551509
_cell_angle_alpha 17.38402681
_cell_angle_beta 17.38402681
_cell_angle_gamma 17.38403054
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CeTh3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95202352
_cell_length_b 3.95202352
_cell_length_c 38.62468781
_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
],
[
1.460737556181051,
0.8564988555809873,
3.520643743075576
],
[
2.9071486836490794,
1.7045974549042064,
7.134998490317906
],
[
4.353559811117108,
2.552696054227426,
10.749353237560237
],
[
4.721814149172304,
2.7686208230350515,
... | [
[
3.9066340211580983,
0,
0.5972409453179063
],
[
1.9076633461400607,
3.4091949098084138,
0.5972409453179063
],
[
0,
0,
13.07551509
]
] | [
58,
90,
90,
90,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -4.253659 | 2.1605 | 0.004299 | 166 | 166 | [
"Ce",
"O",
"Th"
] |
mp-1207629 | mp-1207629 | YRhO3 | # generated using pymatgen
data_YRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29992800
_cell_length_b 5.80563300
_cell_length_c 7.67750600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29992800
_cell_length_b 5.80563300
_cell_length_c 7.67750600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
0.16048181983999987,
2.418557040204,
1.9193765000000003
],
[
5.13944618016,
3.3870759597960003,
5.758129500000001
],
[
2.81044581984,
0.48425945979600005,
5.7581295
],
[
2.48948218016,
5.321373540204,
1.9193765000000005
],
[
0,
0,
0
],
... | [
[
5.299928,
0,
3.245269930455717e-16
],
[
-3.554924935237123e-16,
5.805633,
3.554924935237123e-16
],
[
0,
0,
7.677506
]
] | [
39,
39,
39,
39,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.555594 | 0.813 | 0 | 62 | 62 | [
"O",
"Rh",
"Y"
] |
mp-7482 | mp-7482 | RbHgF3 | # generated using pymatgen
data_RbHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62536000
_cell_length_b 4.62536000
_cell_length_c 4.62536000
_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_RbHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62536000
_cell_length_b 4.62536000
_cell_length_c 4.62536000
_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
],
[
2.31268,
2.31268,
2.3126800000000003
],
[
2.31268,
0,
2.31268
],
[
2.31268,
2.31268,
2.832216159452101e-16
],
[
-1.4161080797260504e-16,
2.31268,
2.31268
]
] | [
[
4.62536,
0,
2.832216159452101e-16
],
[
-2.832216159452101e-16,
4.62536,
2.832216159452101e-16
],
[
0,
0,
4.62536
]
] | [
37,
80,
9,
9,
9
] | [
1,
1,
1
] | -2.232388 | 1.1991 | 0 | 221 | 221 | [
"Rb",
"Hg",
"F"
] |
mp-1185432 | mp-1185432 | LiZnCd2 | # generated using pymatgen
data_LiZnCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67186299
_cell_length_b 4.67186299
_cell_length_c 4.67186299
_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_LiZnCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60701200
_cell_length_b 6.60701200
_cell_length_c 6.60701200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6973013548935505,
1.9072800789488902,
4.671862989999999
],
[
0,
0,
0
],
[
1.3486506774467748,
0.9536400394744451,
2.335931495
],
[
4.045952032340325,
2.860920118423336,
7.007794485
]
] | [
[
4.045952032340325,
0,
2.3359314949999996
],
[
1.3486506774467748,
3.814560157897782,
2.335931495
],
[
0,
0,
4.67186299
]
] | [
3,
30,
48,
48
] | [
1,
1,
1
] | -0.154576 | 0 | 0.011989 | 225 | 225 | [
"Cd",
"Li",
"Zn"
] |
mp-1212092 | mp-1212092 | HoNiPb | # generated using pymatgen
data_HoNiPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53055000
_cell_length_b 7.15935500
_cell_length_c 7.88692600
_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_HoNiPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53055000
_cell_length_b 7.15935500
_cell_length_c 7.88692600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3979124999999994,
7.07105151543,
2.3029823920000005
],
[
1.1326375,
0.08830348457,
5.583943607999999
],
[
1.1326374999999997,
3.6679809845699993,
6.246445392000001
],
[
3.3979125,
3.49137401543,
1.6404806080000003
],
[
3.3979124999999994,
5... | [
[
4.53055,
0,
2.7741617779385205e-16
],
[
-4.3838405923547994e-16,
7.159355,
4.3838405923547994e-16
],
[
0,
0,
7.886926
]
] | [
67,
67,
67,
67,
28,
28,
28,
28,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.409053 | 0 | 0.028501 | 62 | 62 | [
"Ho",
"Ni",
"Pb"
] |
mp-611623 | mp-611623 | U(CoP)2 | # generated using pymatgen
data_U(CoP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93380100
_cell_length_b 3.93380100
_cell_length_c 8.85390000
_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_U(CoP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93380100
_cell_length_b 3.93380100
_cell_length_c 8.85390000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9669005,
0,
2.1911100486
],
[
-1.2043792007831643e-16,
1.9669005,
6.6627899514
],
[
-1.2043792007831643e-16,
1.9669005,
0.9907159944
],
[
1.9669005,
0,
7.8631840056
],
[
0,
0,
4.42695
],
[
1.9669004999999997,
1.9669005,
... | [
[
3.933801,
0,
2.4087584015663286e-16
],
[
-2.4087584015663286e-16,
3.933801,
2.4087584015663286e-16
],
[
0,
0,
8.8539
]
] | [
92,
92,
27,
27,
27,
27,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.787321 | 0 | 0 | 129 | 129 | [
"Co",
"P",
"U"
] |
mp-1188129 | mp-1188129 | ZrPt3 | # generated using pymatgen
data_ZrPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74056514
_cell_length_b 5.74056514
_cell_length_c 9.38102800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999014
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74056514
_cell_length_b 5.74056514
_cell_length_c 9.38102800
_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,
4.690514
],
[
0,
0,
0
],
[
2.870282997769245,
1.6571583321155527,
7.035771000000001
],
[
-5.08503091320944e-16,
3.3143166642311064,
2.345257000000001
],
[
2.8702829977692446,
1.0120872057015164e-16,
4.690514000000001
],
[
1.... | [
[
5.740565995538489,
0,
1.6261699971119305e-15
],
[
-2.8702829977692454,
4.971474996346659,
3.515082361998939e-16
],
[
0,
0,
9.381028
]
] | [
40,
40,
40,
40,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.021926 | 0 | 0 | 194 | 194 | [
"Pt",
"Zr"
] |
mp-2682 | mp-2682 | Sb2Rh | # generated using pymatgen
data_Sb2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65258400
_cell_length_b 6.70830200
_cell_length_c 6.78729778
_cell_angle_alpha 63.63251333
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_Sb2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70830200
_cell_length_b 6.65258400
_cell_length_c 6.78729778
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.36748667
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4046164023039998,
3.9386008899557985,
3.644771270629947
],
[
5.730908402304,
2.07179573868613,
3.55683854536819
],
[
4.247967597696,
2.07179573868613,
0.16318965536819002
],
[
0.9216755976959998,
3.9386008899557985,
0.25112238062994685
],
[
4.2... | [
[
6.652584,
0,
4.073532850829448e-16
],
[
-3.6803064964361904e-16,
6.010396628641929,
-2.9793368540018643
],
[
0,
0,
6.78729778
]
] | [
51,
51,
51,
51,
51,
51,
51,
51,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.589901 | 0.0044 | 0 | 14 | 14 | [
"Sb",
"Rh"
] |
mp-755400 | mp-755400 | Li8FeO5F | # generated using pymatgen
data_Li8FeO5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39511700
_cell_length_b 5.44681271
_cell_length_c 5.92697717
_cell_angle_alpha 90.95134912
_cell_angle_beta 115.29018141
_cell_angle_gamma 116.91136988
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li8FeO5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39511700
_cell_length_b 5.44681271
_cell_length_c 5.92697717
_cell_angle_alpha 90.95134912
_cell_angle_beta 115.29018141
_cell_angle_gamma 116.91136988
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.1179717006579896,
2.2232958224155728,
1.500683495094593
],
[
-0.0267301210958633,
1.0926254429278008,
3.58909751373332
],
[
-0.5105360085165479,
4.196385107780262,
2.7594245320100392
],
[
2.5610876688727644,
1.6207293034694323,
-1.5983994048564023
]... | [
[
4.878026172401124,
0,
-2.3048097763283297
],
[
-2.769351767082203,
4.689379583381119,
-0.09043567296456538
],
[
0,
0,
5.92697717
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
26,
8,
8,
8,
8,
8,
9
] | [
1,
1,
1
] | -2.143806 | 2.7118 | 0.065885 | 1 | 1 | [
"F",
"Fe",
"Li",
"O"
] |
mp-28268 | mp-28268 | PtI3 | # generated using pymatgen
data_PtI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11713914
_cell_length_b 7.11713914
_cell_length_c 13.56368204
_cell_angle_alpha 84.36623302
_cell_angle_beta 84.36623302
_cell_angle_gamma 120.21286328
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PtI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09422800
_cell_length_b 12.34044599
_cell_length_c 13.56368204
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.35999893
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.955244480312676,
1.1935185746191226,
11.570132302409078
],
[
3.47762224015634,
4.976704421674784,
4.089605896204539
],
[
1.7388111200781693,
3.0851114981469534,
7.131183713102269
],
[
5.216433360234507,
3.0851114981469534,
14.611710119306808
],
[
... | [
[
6.955244480312676,
0,
1.397370772409079
],
[
3.4776222401563386,
6.170222996293907,
0.698685386204538
],
[
0,
0,
13.56368204
]
] | [
78,
78,
78,
78,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.431123 | 0.4202 | 0 | 15 | 15 | [
"I",
"Pt"
] |
mp-755292 | mp-755292 | Cs2BeO2 | # generated using pymatgen
data_Cs2BeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29741300
_cell_length_b 7.98043400
_cell_length_c 11.89250499
_cell_angle_alpha 47.98136561
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs2BeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98043400
_cell_length_b 6.29741300
_cell_length_c 11.89250499
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.01863439
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.42860192878,
0.8546783676210377,
6.597433804266237
],
[
2.2719491750749996,
1.2443619693179602,
1.07882883471292
],
[
5.4206556750749995,
2.745844888115198,
3.347811672206575
],
[
3.57730842878,
3.1355284898121196,
6.664494164046101
],
[
2.7201... | [
[
6.297413,
0,
3.8560533366794655e-16
],
[
-4.886594055891335e-16,
7.980413714866314,
0.017993552446146675
],
[
0,
0,
8.835287461392845
]
] | [
55,
55,
55,
55,
55,
55,
55,
55,
4,
4,
4,
4,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.022883 | 2.8121 | 0 | 14 | 14 | [
"Be",
"Cs",
"O"
] |
mp-999338 | mp-999338 | NdAu | # generated using pymatgen
data_NdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00735813
_cell_length_b 6.00735813
_cell_length_c 4.79658900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.20921275
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89086200
_cell_length_b 11.36725999
_cell_length_c 4.79658900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
3.171716021682103,
3.5974417499999998,
3.2588971798673407
],
[
0.5094728600416917,
1.19914725,
1.4884389277987498
],
[
2.1572392649011336,
3.5974417499999998,
0.2950755230743694
],
[
1.523949616822662,
1.19914725,
4.45226058459172
]
] | [
[
3.6811888817237945,
0,
-1.26002202233391
],
[
7.7135034120898075e-16,
4.796589,
2.937063682837702e-16
],
[
0,
0,
6.007358129999999
]
] | [
60,
60,
79,
79
] | [
1,
1,
1
] | -0.803927 | 0 | 0.004369 | 63 | 63 | [
"Au",
"Nd"
] |
mp-1183621 | mp-1183621 | Cd3Pd | # generated using pymatgen
data_Cd3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25983700
_cell_length_b 4.25983700
_cell_length_c 4.25983700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Cd3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25983700
_cell_length_b 4.25983700
_cell_length_c 4.25983700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
-1.3041989367348658e-16,
2.1299185,
2.1299185
],
[
2.1299185,
0,
2.1299185
],
[
2.1299185,
2.1299185,
2.6083978734697317e-16
],
[
0,
0,
0
]
] | [
[
4.259837,
0,
2.6083978734697317e-16
],
[
-2.6083978734697317e-16,
4.259837,
2.6083978734697317e-16
],
[
0,
0,
4.259837
]
] | [
48,
48,
48,
46
] | [
1,
1,
1
] | -0.214509 | 0 | 0.024673 | 221 | 221 | [
"Cd",
"Pd"
] |
mp-1183394 | mp-1183394 | BaTmO3 | # generated using pymatgen
data_BaTmO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37412700
_cell_length_b 4.37412700
_cell_length_c 4.37412700
_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_BaTmO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37412700
_cell_length_b 4.37412700
_cell_length_c 4.37412700
_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
],
[
2.1870635,
2.1870635,
2.1870635000000003
],
[
2.1870635,
2.1870635,
2.6783803148070073e-16
],
[
2.1870635,
0,
2.1870635
],
[
-1.3391901574035037e-16,
2.1870635,
2.1870635
]
] | [
[
4.374127,
0,
2.6783803148070073e-16
],
[
-2.6783803148070073e-16,
4.374127,
2.6783803148070073e-16
],
[
0,
0,
4.374127
]
] | [
56,
69,
8,
8,
8
] | [
1,
1,
1
] | -3.195039 | 0 | 0.072608 | 221 | 221 | [
"Ba",
"O",
"Tm"
] |
mp-20826 | mp-20826 | CuTe | # generated using pymatgen
data_CuTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19556100
_cell_length_b 4.04086400
_cell_length_c 7.12886800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu... | # generated using pymatgen
data_CuTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19556100
_cell_length_b 4.04086400
_cell_length_c 7.12886800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu... | [
[
-1.2371577908474426e-16,
2.020432,
3.269505601972
],
[
1.5977805,
0,
3.8593623980280003
],
[
0,
0,
1.619728711676
],
[
1.5977804999999998,
2.020432,
5.509139288324
]
] | [
[
3.195561,
0,
1.9567167750650576e-16
],
[
-2.4743155816948853e-16,
4.040864,
2.4743155816948853e-16
],
[
0,
0,
7.128868
]
] | [
29,
29,
52,
52
] | [
1,
1,
1
] | -0.276982 | 0 | 0 | 59 | 59 | [
"Cu",
"Te"
] |
mp-19405 | mp-19405 | Ni(AgO)2 | # generated using pymatgen
data_Ni(AgO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97241580
_cell_length_b 7.97241580
_cell_length_c 7.97241613
_cell_angle_alpha 21.91834714
_cell_angle_beta 21.91834714
_cell_angle_gamma 21.91834938
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ni(AgO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03126376
_cell_length_b 3.03126376
_cell_length_c 23.33386075
_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
],
[
3.461398424028694,
2.0484040354447277,
6.0419021560542125
],
[
0.9467796759591999,
0.5602901114904418,
3.083058580880887
],
[
2.7328544212655945,
1.6172625450866056,
1.8318313849851298
],
[
1.6753236787222994,
0.9914316018485647,... | [
[
2.9759822219454732,
0,
0.5762723034675465
],
[
1.4321958780424209,
2.60869414693517,
0.5762723034675465
],
[
0,
0,
7.97241613
]
] | [
28,
47,
47,
8,
8
] | [
1,
1,
1
] | -0.614296 | 0 | 0.066471 | 166 | 166 | [
"Ni",
"Ag",
"O"
] |
mp-4043 | mp-4043 | NbCu3Se4 | # generated using pymatgen
data_NbCu3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71044900
_cell_length_b 5.71044900
_cell_length_c 5.71044900
_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_NbCu3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71044900
_cell_length_b 5.71044900
_cell_length_c 5.71044900
_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
],
[
2.8552245,
0,
1.748320772386051e-16
],
[
0,
0,
2.8552245
],
[
-1.748320772386051e-16,
2.8552245,
1.748320772386051e-16
],
[
1.4247398941529998,
1.4247398941529998,
1.424739894153
],
[
4.285709105847,
4.28570910584... | [
[
5.710449,
0,
3.496641544772102e-16
],
[
-3.496641544772102e-16,
5.710449,
3.496641544772102e-16
],
[
0,
0,
5.710449
]
] | [
41,
29,
29,
29,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.751087 | 1.5207 | 0 | 215 | 215 | [
"Nb",
"Cu",
"Se"
] |
mp-861876 | mp-861876 | LiAc2Si | # generated using pymatgen
data_LiAc2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50015232
_cell_length_b 5.50015232
_cell_length_c 5.50015232
_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_LiAc2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77839001
_cell_length_b 7.77839001
_cell_length_c 7.77839001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.175514422535944,
2.2454277819308497,
5.50015232
],
[
1.5877572112679716,
1.122713890965424,
2.7500761599999994
],
[
4.7632716338039165,
3.3681416728962743,
8.250228479999999
],
[
0,
0,
0
]
] | [
[
4.763271633803917,
0,
2.7500761599999994
],
[
1.587757211267971,
4.490855563861699,
2.75007616
],
[
0,
0,
5.500152319999999
]
] | [
3,
89,
89,
14
] | [
1,
1,
1
] | -0.17384 | 0 | 0 | 225 | 225 | [
"Li",
"Ac",
"Si"
] |
mp-864650 | mp-864650 | Ta2OsW | # generated using pymatgen
data_Ta2OsW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54613516
_cell_length_b 4.54613516
_cell_length_c 4.54613516
_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_Ta2OsW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42920600
_cell_length_b 6.42920600
_cell_length_c 6.42920600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9370685375976335,
2.7839278609314904,
6.81920274
],
[
1.3123561791992107,
0.9279759536438289,
2.2730675799999998
],
[
2.624712358398422,
1.8559519072876598,
4.5461351599999995
],
[
0,
0,
0
]
] | [
[
3.9370685375976344,
0,
2.2730675799999998
],
[
1.3123561791992102,
3.7119038145753205,
2.27306758
],
[
0,
0,
4.5461351599999995
]
] | [
73,
73,
76,
74
] | [
1,
1,
1
] | -0.298547 | 0 | 0 | 225 | 225 | [
"Ta",
"Os",
"W"
] |
mp-1078793 | mp-1078793 | Th(GePt)2 | # generated using pymatgen
data_Th(GePt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36749600
_cell_length_b 4.36749600
_cell_length_c 10.19020800
_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_Th(GePt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36749600
_cell_length_b 4.36749600
_cell_length_c 10.19020800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.337159999172217e-16,
2.183748,
2.4983842464
],
[
2.183748,
0,
7.6918237536
],
[
0,
0,
5.095104
],
[
2.183748,
2.183748,
5.095104
],
[
-1.337159999172217e-16,
2.183748,
8.823782628864
],
[
2.183748,
0,
1.366425371136
]... | [
[
4.367496,
0,
2.674319998344434e-16
],
[
-2.674319998344434e-16,
4.367496,
2.674319998344434e-16
],
[
0,
0,
10.190208
]
] | [
90,
90,
32,
32,
32,
32,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.920453 | 0 | 0 | 129 | 129 | [
"Ge",
"Pt",
"Th"
] |
mp-1898 | mp-1898 | CeSi2 | # generated using pymatgen
data_CeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64475075
_cell_length_b 7.64475075
_cell_length_c 7.64475075
_cell_angle_alpha 148.93433231
_cell_angle_beta 148.93433231
_cell_angle_gamma 44.50797460
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09438400
_cell_length_b 4.09438400
_cell_length_c 14.15065000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.882447641066454,
0.9832641919101126,
2.7259380362116357
],
[
0,
0,
0
],
[
0.45368916857777786,
2.6213666034052894,
1.6323173097726675
],
[
2.124012732161022,
2.294954356145273,
-0.0028166127738419706
],
[
1.0616149383629858,
3.2782185480553... | [
[
3.94484543486449,
0,
-1.0964373386468824
],
[
-0.30474574032765445,
3.9330567676404504,
-1.0964373392128104
],
[
0,
0,
7.64475075
]
] | [
58,
58,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.611264 | 0 | 0 | 141 | 141 | [
"Ce",
"Si"
] |
mp-1187344 | mp-1187344 | TbHoHg2 | # generated using pymatgen
data_TbHoHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26731619
_cell_length_b 5.26731619
_cell_length_c 5.26731619
_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_TbHoHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44910999
_cell_length_b 7.44910999
_cell_length_c 7.44910999
_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
],
[
3.0410864202033743,
2.1503728299001277,
5.267316189999999
],
[
4.561629630305061,
3.2255592448501913,
7.900974284999999
],
[
1.5205432101016871,
1.0751864149500638,
2.6336580949999986
]
] | [
[
4.561629630305061,
0,
2.6336580949999995
],
[
1.5205432101016867,
4.300745659800255,
2.633658095
],
[
0,
0,
5.26731619
]
] | [
65,
67,
80,
80
] | [
1,
1,
1
] | -0.478379 | 0 | 0.007513 | 225 | 225 | [
"Hg",
"Ho",
"Tb"
] |
mp-1185151 | mp-1185151 | KSn3 | # generated using pymatgen
data_KSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56668214
_cell_length_b 7.56668214
_cell_length_c 5.22123100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000125
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56668214
_cell_length_b 7.56668214
_cell_length_c 5.22123100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
1.3053077500000012,
4.368625915374868,
9.530863212968461e-8
],
[
3.9159232500000014,
2.184312957687434,
3.783341117654316
],
[
3.9159232500000027,
5.629105550737979,
-2.1832146750461674
],
[
3.9159232500000014,
1.8476666446486458,
4.030983336438929e-8
... | [
[
5.221231,
0,
3.1970819158794673e-16
],
[
2.5088376655387967e-15,
6.552938873062302,
-3.783340927037051
],
[
0,
0,
7.56668214
]
] | [
19,
19,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.128547 | 0 | 0.057299 | 194 | 194 | [
"K",
"Sn"
] |
mp-1095380 | mp-1095380 | LiEuBi | # generated using pymatgen
data_LiEuBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92507300
_cell_length_b 8.07388200
_cell_length_c 8.62039000
_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_LiEuBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92507300
_cell_length_b 8.07388200
_cell_length_c 8.62039000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.23126825,
1.3580269523999997,
7.993997981040001
],
[
1.2312682499999998,
5.3949679524,
4.93658701896
],
[
3.6938047499999995,
6.715855047599999,
0.6263920189600007
],
[
3.69380475,
2.6789140475999997,
3.6838029810400004
],
[
1.23126825,
0.0... | [
[
4.925073,
0,
3.015737442508526e-16
],
[
-4.943826873996715e-16,
8.073882,
4.943826873996715e-16
],
[
0,
0,
8.62039
]
] | [
3,
3,
3,
3,
63,
63,
63,
63,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.796814 | 0 | 0 | 62 | 62 | [
"Bi",
"Eu",
"Li"
] |
mp-982448 | mp-982448 | Pm3Y | # generated using pymatgen
data_Pm3Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29411263
_cell_length_b 6.29411263
_cell_length_c 6.29411263
_cell_angle_alpha 131.72641184
_cell_angle_beta 131.72641184
_cell_angle_gamma 70.66147437
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pm3Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14753400
_cell_length_b 5.14753400
_cell_length_c 10.26981999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
3.287321825027618,
1.1504573653361094,
1.0421443277259044
],
[
0.46697707202864114,
3.4513720960083285,
1.042144327760669
],
[
1.8771494485281295,
2.300914730672219,
-2.104911987256714
],
[
0,
0,
0
]
] | [
[
4.697494201527106,
0,
-2.1049119872914783
],
[
-0.9431953044708471,
4.601829461344438,
-2.1049119872219495
],
[
0,
0,
6.29411263
]
] | [
61,
61,
61,
39
] | [
1,
1,
1
] | 0.014789 | 0 | 0.014789 | 139 | 139 | [
"Pm",
"Y"
] |
mp-1227558 | mp-1227558 | Ca4GaSi3 | # generated using pymatgen
data_Ca4GaSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01844100
_cell_length_b 4.50085100
_cell_length_c 10.83550900
_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_Ca4GaSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01844100
_cell_length_b 4.50085100
_cell_length_c 10.83550900
_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,
3.950464048765
],
[
-1.3779881926472908e-16,
2.2504255,
9.305177557402999
],
[
2.0092205,
2.2504255,
1.5216630353970002
],
[
2.0092205,
0,
6.910486726367
],
[
0,
0,
0.755614220115
],
[
-1.3779881926472908e-16,
2.2504255,... | [
[
4.018441,
0,
2.4605854541062445e-16
],
[
-2.7559763852945817e-16,
4.500851,
2.7559763852945817e-16
],
[
0,
0,
10.835509
]
] | [
20,
20,
20,
20,
31,
14,
14,
14
] | [
1,
1,
1
] | -0.501289 | 0 | 0.000771 | 25 | 25 | [
"Ca",
"Ga",
"Si"
] |
mp-1220198 | mp-1220198 | NdBeCu4 | # generated using pymatgen
data_NdBeCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16045601
_cell_length_b 5.16045601
_cell_length_c 3.85436300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000010
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdBeCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16045601
_cell_length_b 5.16045601
_cell_length_c 3.85436300
_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
],
[
1.1406801836199113e-15,
2.97939066351249,
5.200018542419915e-9
],
[
5.703400918099556e-16,
1.4896953317562445,
2.58022800760001
],
[
1.9271815000000019,
4.424310222682138,
-0.0000025725061260071226
],
[
1.927181500000001,
2.25692... | [
[
3.854363,
0,
2.360116655350995e-16
],
[
1.7110202754298674e-15,
4.469085995268736,
-2.5802279971999726
],
[
0,
0,
5.16045601
]
] | [
60,
4,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.116996 | 0 | 0.04771 | 187 | 187 | [
"Be",
"Cu",
"Nd"
] |
mp-1078651 | mp-1078651 | ErNiGe2 | # generated using pymatgen
data_ErNiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58801274
_cell_length_b 8.58801274
_cell_length_c 4.18710200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.55309648
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErNiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07476800
_cell_length_b 16.68568599
_cell_length_c 4.18710200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5296555757558346,
1.0467755,
5.865503295989165
],
[
0.42878634583002373,
3.140326500000001,
1.7558286332627002
],
[
2.683301108501562,
1.0467755,
2.3997833122564236
],
[
1.2751408130842958,
3.140326500000001,
5.221548616995442
],
[
2.1404403833... | [
[
3.958441921585858,
0,
-0.9666808107481347
],
[
6.733373562706344e-16,
4.187102,
2.563860531001741e-16
],
[
0,
0,
8.58801274
]
] | [
68,
68,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.667637 | 0 | 0.023781 | 63 | 63 | [
"Er",
"Ge",
"Ni"
] |
mp-1069774 | mp-1069774 | UBRh3 | # generated using pymatgen
data_UBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23395300
_cell_length_b 4.23395300
_cell_length_c 4.23395300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | # generated using pymatgen
data_UBRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23395300
_cell_length_b 4.23395300
_cell_length_c 4.23395300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | [
[
0,
0,
0
],
[
2.1169765,
2.1169765,
2.1169765000000003
],
[
-1.2962742472975834e-16,
2.1169765,
2.1169765
],
[
2.1169765,
2.1169765,
2.5925484945951667e-16
],
[
2.1169765,
0,
2.1169765
]
] | [
[
4.233953,
0,
2.5925484945951667e-16
],
[
-2.5925484945951667e-16,
4.233953,
2.5925484945951667e-16
],
[
0,
0,
4.233953
]
] | [
92,
5,
45,
45,
45
] | [
1,
1,
1
] | -0.543424 | 0 | 0.055236 | 221 | 221 | [
"B",
"Rh",
"U"
] |
mp-1245967 | mp-1245967 | Zn3WN4 | # generated using pymatgen
data_Zn3WN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58537200
_cell_length_b 5.69963500
_cell_length_c 5.37817900
_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_Zn3WN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37817900
_cell_length_b 5.69963500
_cell_length_c 6.58537200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.448725455409,
0.9562448628550003,
4.929901674408
],
[
4.1378149554090005,
4.743390137145,
4.9481563255920005
],
[
1.448725455409,
0.9562448628550003,
1.655470325592
],
[
4.1378149554090005,
4.743390137145,
1.6372156744080004
],
[
1.453678758267... | [
[
5.378179,
0,
3.2931848487957567e-16
],
[
-3.490019879529112e-16,
5.699635,
3.490019879529112e-16
],
[
0,
0,
6.585372
]
] | [
30,
30,
30,
30,
30,
30,
74,
74,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.431461 | 2.4933 | 0 | 31 | 31 | [
"N",
"W",
"Zn"
] |
mp-1190236 | mp-1190236 | La2Ir7 | # generated using pymatgen
data_La2Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.54396936
_cell_length_b 13.54396936
_cell_length_c 13.54396938
_cell_angle_alpha 23.12503359
_cell_angle_beta 23.12503359
_cell_angle_gamma 23.12503308
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42942606
_cell_length_b 5.42942606
_cell_length_c 39.52867255
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.468919318698894,
4.432534408679898,
4.124935527007304
],
[
0.3986248609502849,
0.23656948708681186,
11.595550035699842
],
[
6.707254499122876,
3.9805137914268265,
7.847840477784779
],
[
1.1602896805263017,
0.6885901043398829,
7.872645084922365
],
[... | [
[
5.319244525165649,
0,
1.0882580913535713
],
[
2.548299654483529,
4.6691038957667095,
1.0882580913535715
],
[
0,
0,
13.54396938
]
] | [
57,
57,
57,
57,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.472021 | 0 | 0.020185 | 166 | 166 | [
"Ir",
"La"
] |
mp-568466 | mp-568466 | LiInSn | # generated using pymatgen
data_LiInSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79629823
_cell_length_b 4.79629823
_cell_length_c 4.79629823
_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_LiInSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78299001
_cell_length_b 6.78299001
_cell_length_c 6.78299001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7691440742042253,
1.958080552952352,
4.796298229999999
],
[
1.3845720371021124,
0.9790402764761753,
2.398149114999999
],
[
0,
0,
0
]
] | [
[
4.1537161113063386,
0,
2.3981491149999994
],
[
1.3845720371021115,
3.916161105904703,
2.398149115
],
[
0,
0,
4.796298229999999
]
] | [
3,
49,
50
] | [
1,
1,
1
] | -0.182221 | 0 | 0.035024 | 216 | 216 | [
"Li",
"In",
"Sn"
] |
mp-18240 | mp-18240 | Tl2Cu2SnS4 | # generated using pymatgen
data_Tl2Cu2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.37416151
_cell_length_b 9.37416151
_cell_length_c 9.37416151
_cell_angle_alpha 147.03977184
_cell_angle_beta 103.20175660
_cell_angle_gamma 86.13366095
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Tl2Cu2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31857200
_cell_length_b 11.64525400
_cell_length_c 13.69673199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.15490343775438,
3.36764556198942,
7.025748943539192
],
[
4.150366463050971,
1.0683671695231478,
9.654734884233493
],
[
5.085038103960391,
5.504362157020277,
5.998076344140292
],
[
3.0895750786637994,
7.80364054948655,
3.3690904034459908
],
[
4.... | [
[
5.100075761616698,
0,
1.5087860407896967
],
[
2.1398657800980714,
8.872007719009698,
2.1408777388172173
],
[
0,
0,
9.374161508072572
]
] | [
81,
81,
81,
81,
29,
29,
29,
29,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.535042 | 0.2965 | 0.028111 | 72 | 72 | [
"Cu",
"S",
"Sn",
"Tl"
] |
mp-865660 | mp-865660 | Yb2AgPt | # generated using pymatgen
data_Yb2AgPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99688886
_cell_length_b 4.99688886
_cell_length_c 4.99688886
_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_Yb2AgPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06666800
_cell_length_b 7.06666800
_cell_length_c 7.06666800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.327432692647465,
3.0599570020993827,
7.49533329
],
[
1.4424775642158216,
1.0199856673664611,
2.4984444300000006
],
[
2.8849551284316433,
2.0399713347329222,
4.99688886
],
[
0,
0,
0
]
] | [
[
4.327432692647464,
0,
2.4984444299999997
],
[
1.4424775642158223,
4.079942669465843,
2.4984444299999997
],
[
0,
0,
4.99688886
]
] | [
70,
70,
47,
78
] | [
1,
1,
1
] | -0.789756 | 0 | 0 | 225 | 225 | [
"Yb",
"Ag",
"Pt"
] |
mp-1018667 | mp-1018667 | CeTeCl | # generated using pymatgen
data_CeTeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49195500
_cell_length_b 4.49195500
_cell_length_c 8.26107100
_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_CeTeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49195500
_cell_length_b 4.49195500
_cell_length_c 8.26107100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.3752645781659873e-16,
2.2459775,
6.266220619204
],
[
2.2459775,
0,
1.9948503807959999
],
[
-1.3752645781659873e-16,
2.2459775,
3.000164893999
],
[
2.2459775,
0,
5.260906106001
],
[
0,
0,
0
],
[
2.2459775,
2.2459775,
2.7... | [
[
4.491955,
0,
2.7505291563319747e-16
],
[
-2.7505291563319747e-16,
4.491955,
2.7505291563319747e-16
],
[
0,
0,
8.261071
]
] | [
58,
58,
52,
52,
17,
17
] | [
1,
1,
1
] | -2.097907 | 0 | 0.030943 | 129 | 129 | [
"Ce",
"Cl",
"Te"
] |
mp-1006888 | mp-1006888 | KYS2 | # generated using pymatgen
data_KYS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76756202
_cell_length_b 7.76756202
_cell_length_c 7.76756213
_cell_angle_alpha 30.24332359
_cell_angle_beta 30.24332359
_cell_angle_gamma 30.24332259
_symmetry_Int_Tables_number 1
_chemical_formula_structural KY... | # generated using pymatgen
data_KYS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05264008
_cell_length_b 4.05264008
_cell_length_c 22.22033994
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.862813837640889,
1.7333559244951673,
4.940991404018221
],
[
0,
0,
0
],
[
4.201631631324351,
2.5439736894327276,
7.754122550855496
],
[
1.5239960439574263,
0.9227381595576065,
2.1278602571809486
]
] | [
[
3.9123137113240425,
0,
1.0572103390182213
],
[
1.813313963957736,
3.4667118489903346,
1.0572103390182213
],
[
0,
0,
7.76756213
]
] | [
19,
39,
16,
16
] | [
1,
1,
1
] | -2.135904 | 2.3526 | 0 | 166 | 166 | [
"K",
"S",
"Y"
] |
mp-974517 | mp-974517 | NdErMg2 | # generated using pymatgen
data_NdErMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40870644
_cell_length_b 5.40870644
_cell_length_c 5.40870644
_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_NdErMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64906600
_cell_length_b 7.64906600
_cell_length_c 7.64906600
_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
],
[
3.1227181191016613,
2.208095157750887,
5.408706439999999
],
[
4.684077178652492,
3.31214273662633,
8.11305966
],
[
1.561359059550831,
1.1040475788754436,
2.70435322
]
] | [
[
4.684077178652493,
0,
2.7043532200000002
],
[
1.5613590595508302,
4.4161903155017725,
2.7043532200000002
],
[
0,
0,
5.40870644
]
] | [
60,
68,
12,
12
] | [
1,
1,
1
] | -0.08941 | 0 | 0.000168 | 225 | 225 | [
"Nd",
"Er",
"Mg"
] |
mp-862716 | mp-862716 | LiAg3 | # generated using pymatgen
data_LiAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05020359
_cell_length_b 5.05020359
_cell_length_c 5.05020359
_cell_angle_alpha 132.11328167
_cell_angle_beta 132.11328167
_cell_angle_gamma 70.05016955
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09908200
_cell_length_b 4.09908200
_cell_length_c 8.27123200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
0
],
[
2.625086094496751,
0.9181991295998742,
0.8615576497072231
],
[
0.3825700859648367,
2.7545973887996236,
0.861557649688791
],
[
1.5038280902307941,
1.8363982591997488,
-1.6635441453019923
]
] | [
[
3.746344098762709,
0,
-1.6635441452835606
],
[
-0.7386879183011206,
3.672796518399499,
-1.663544145320425
],
[
0,
0,
5.05020359
]
] | [
3,
47,
47,
47
] | [
1,
1,
1
] | -0.147963 | 0 | 0 | 139 | 139 | [
"Li",
"Ag"
] |
mp-1147702 | mp-1147702 | Li(CuO)3 | # generated using pymatgen
data_Li(CuO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05938600
_cell_length_b 4.05938600
_cell_length_c 4.05938600
_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_Li(CuO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05938600
_cell_length_b 4.05938600
_cell_length_c 4.05938600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.029693,
2.029693,
2.0296930000000004
],
[
-1.2428285178508943e-16,
2.029693,
1.2428285178508943e-16
],
[
0,
0,
2.029693
],
[
2.029693,
0,
1.2428285178508943e-16
],
[
2.029693,
0,
2.029693
],
[
2.029693,
2.029693,
2.48565... | [
[
4.059386,
0,
2.4856570357017886e-16
],
[
-2.4856570357017886e-16,
4.059386,
2.4856570357017886e-16
],
[
0,
0,
4.059386
]
] | [
3,
29,
29,
29,
8,
8,
8
] | [
1,
1,
1
] | -1.101557 | 0 | 0.051303 | 221 | 221 | [
"Cu",
"Li",
"O"
] |
mp-1078626 | mp-1078626 | TbSnPt2 | # generated using pymatgen
data_TbSnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56274605
_cell_length_b 4.56274605
_cell_length_c 9.17272100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000067
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbSnPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56274605
_cell_length_b 4.56274605
_cell_length_c 9.17272100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.281373001896429,
1.317151334551985,
6.87954075
],
[
-5.38929863839294e-16,
2.6343026691039704,
2.2931802500000003
],
[
0,
0,
4.5863605
],
[
0,
0,
0
],
[
2.281373001896429,
1.317151334551985,
0.8323418762610005
],
[
-5.3892986383... | [
[
4.562746003792858,
0,
1.2925207482288158e-15
],
[
-2.28137300189643,
3.951454003655955,
2.793876172727365e-16
],
[
0,
0,
9.172721
]
] | [
65,
65,
50,
50,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.997789 | 0 | 0 | 194 | 194 | [
"Pt",
"Sn",
"Tb"
] |
mp-9024 | mp-9024 | LuSiAu | # generated using pymatgen
data_LuSiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32286533
_cell_length_b 4.32286533
_cell_length_c 7.17388400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998975
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuSiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32286533
_cell_length_b 4.32286533
_cell_length_c 7.17388400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.282149645693536e-15,
2.495807333055259,
7.173884000000001
],
[
1.282149645693536e-15,
2.495807333055259,
3.5869420000000005
],
[
0,
0,
2.06977314226
],
[
0,
0,
5.104110857739999
],
[
2.161432999867935,
1.2479036665276297,
5.604905352012... | [
[
4.322865999735869,
0,
1.2245682735411745e-15
],
[
-2.161432999867933,
3.7437109995828894,
2.646991594764783e-16
],
[
0,
0,
7.173884
]
] | [
71,
71,
14,
14,
79,
79
] | [
1,
1,
1
] | -0.755793 | 0 | 0 | 187 | 187 | [
"Au",
"Lu",
"Si"
] |
mp-861958 | mp-861958 | Ti2MnBe | # generated using pymatgen
data_Ti2MnBe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19633934
_cell_length_b 4.19633934
_cell_length_c 4.19633934
_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_Ti2MnBe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93452001
_cell_length_b 5.93452001
_cell_length_c 5.93452001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.634136471340024,
2.569722542641882,
6.294509009999999
],
[
1.211378823780008,
0.8565741808806273,
2.0981696700000008
],
[
0,
0,
0
],
[
2.4227576475600157,
1.7131483617612553,
4.19633934
]
] | [
[
3.6341364713400246,
0,
2.0981696699999994
],
[
1.211378823780008,
3.4262967235225092,
2.09816967
],
[
0,
0,
4.196339339999999
]
] | [
22,
22,
25,
4
] | [
1,
1,
1
] | -0.203391 | 0 | 0 | 225 | 225 | [
"Ti",
"Mn",
"Be"
] |
mp-1113497 | mp-1113497 | Rb2InAuCl6 | # generated using pymatgen
data_Rb2InAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47222787
_cell_length_b 7.47222787
_cell_length_c 7.47222787
_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_Rb2InAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.56732599
_cell_length_b 10.56732599
_cell_length_c 10.56732599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.1570463860953617,
1.5252621269419653,
3.736113934999998
],
[
6.471139158286086,
4.575786380825898,
11.208341805
],
[
0,
0,
0
],
[
4.314092772190724,
3.050524253883933,
7.472227869999999
],
[
3.207510719752714,
4.615467600320421,
5.55557... | [
[
6.471139158286086,
0,
3.736113934999999
],
[
2.1570463860953617,
6.101048507767864,
3.7361139350000006
],
[
0,
0,
7.47222787
]
] | [
37,
37,
49,
79,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.585448 | 0 | 0.037625 | 225 | 225 | [
"Au",
"Cl",
"In",
"Rb"
] |
mp-865523 | mp-865523 | TiMnRh2 | # generated using pymatgen
data_TiMnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35656266
_cell_length_b 4.35656266
_cell_length_c 4.35656266
_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_TiMnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16111000
_cell_length_b 6.16111000
_cell_length_c 6.16111000
_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
],
[
2.515262624492472,
1.7785592582436995,
4.356562659999999
],
[
3.7728939367387087,
2.667838887365549,
6.534843989999999
],
[
1.257631312246236,
0.889279629121849,
2.178281329999999
]
] | [
[
3.772893936738708,
0,
2.1782813299999995
],
[
1.257631312246237,
3.557118516487399,
2.1782813299999995
],
[
0,
0,
4.35656266
]
] | [
22,
25,
45,
45
] | [
1,
1,
1
] | -0.57047 | 0 | 0 | 225 | 225 | [
"Ti",
"Mn",
"Rh"
] |
mp-16498 | mp-16498 | Sm(Al2Cu)4 | # generated using pymatgen
data_Sm(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75667859
_cell_length_b 6.75667859
_cell_length_c 6.75667859
_cell_angle_alpha 98.38736358
_cell_angle_beta 98.38736358
_cell_angle_gamma 135.09435689
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sm(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83103401
_cell_length_b 8.83103401
_cell_length_c 5.16105600
_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
],
[
0.8313555475873179,
2.1767646879580873,
4.7449250115035415
],
[
3.9384631374382333,
2.176764687958087,
3.9828773126305714
],
[
3.2162648901241218,
4.067719341870902,
5.7304868785805265
],
[
1.553553794583478,
4.067719341870902,
... | [
[
4.769818685391559,
0,
1.9711237342853658
],
[
2.3849093421707956,
6.244484029828988,
0.9855618669257321
],
[
0,
0,
6.75667859
]
] | [
62,
13,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.316955 | 0 | 0 | 139 | 139 | [
"Al",
"Cu",
"Sm"
] |
mp-28895 | mp-28895 | Ba(P2Pd)2 | # generated using pymatgen
data_Ba(P2Pd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72396018
_cell_length_b 5.72396018
_cell_length_c 5.72396018
_cell_angle_alpha 105.94161277
_cell_angle_beta 105.94161277
_cell_angle_gamma 116.78762340
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ba(P2Pd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89418800
_cell_length_b 6.89418800
_cell_length_c 5.99960200
_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
],
[
1.8938297574870926,
1.2399748491589797,
3.213425688898367
],
[
2.4299272064387045,
2.262909520397586,
-0.6337242947878423
],
[
-0.05804549159850114,
2.262909520397586,
3.2134256889434134
],
[
0.47805195735311123,
3.28584419163619... | [
[
5.503828605262334,
0,
-1.5721293930218652
],
[
-3.1319468904221304,
4.525819040795172,
-1.5721293928225637
],
[
0,
0,
5.72396018
]
] | [
56,
15,
15,
15,
15,
46,
46
] | [
1,
1,
1
] | -0.665218 | 0 | 0 | 139 | 139 | [
"Ba",
"P",
"Pd"
] |
mp-21343 | mp-21343 | CeB6 | # generated using pymatgen
data_CeB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11448100
_cell_length_b 4.11448100
_cell_length_c 4.11448100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | # generated using pymatgen
data_CeB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11448100
_cell_length_b 4.11448100
_cell_length_c 4.11448100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | [
[
2.0572405,
2.0572405,
2.0572405000000002
],
[
0,
0,
2.8741830459929996
],
[
0,
0,
1.240297954007
],
[
-1.7599295337194584e-16,
2.8741830459929996,
1.7599295337194584e-16
],
[
-7.594634596818417e-17,
1.240297954007,
7.594634596818417e-17
... | [
[
4.114481,
0,
2.5193929934013e-16
],
[
-2.5193929934013e-16,
4.114481,
2.5193929934013e-16
],
[
0,
0,
4.114481
]
] | [
58,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.515463 | 0 | 0 | 221 | 221 | [
"Ce",
"B"
] |
mp-984744 | mp-984744 | Ca3Tl | # generated using pymatgen
data_Ca3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37089224
_cell_length_b 7.37089224
_cell_length_c 5.68336800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000217
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca3Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37089224
_cell_length_b 7.37089224
_cell_length_c 5.68336800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.262526000000001,
5.2703800722180825,
-1.757666449388014
],
[
4.262526,
2.2260058165762326,
0.0000037697530746787073
],
[
4.262526000000001,
5.2703800722180825,
1.7576742194972652
],
[
1.4208420000000004,
1.1129997165982215,
5.443112811149876
],
[
... | [
[
5.683368,
0,
3.480059214788247e-16
],
[
2.443920805282502e-15,
6.3833797888163035,
-3.6854458782381374
],
[
0,
0,
7.37089224
]
] | [
20,
20,
20,
20,
20,
20,
81,
81
] | [
1,
1,
1
] | -0.214637 | 0 | 0.008059 | 194 | 194 | [
"Ca",
"Tl"
] |
mp-1076 | mp-1076 | KB6 | # generated using pymatgen
data_KB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22514300
_cell_length_b 4.22514300
_cell_length_c 4.22514300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KB6... | # generated using pymatgen
data_KB6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22514300
_cell_length_b 4.22514300
_cell_length_c 4.22514300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KB6... | [
[
2.1125715,
2.1125715,
2.1125715000000005
],
[
2.953607339865,
0,
1.8085628873519005e-16
],
[
1.271535660135,
0,
7.785910380930223e-17
],
[
0,
0,
2.953607339865
],
[
0,
0,
1.271535660135
],
[
-7.785910380930223e-17,
1.271535660... | [
[
4.225143,
0,
2.587153925444923e-16
],
[
-2.587153925444923e-16,
4.225143,
2.587153925444923e-16
],
[
0,
0,
4.225143
]
] | [
19,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.026348 | 0 | 0 | 221 | 221 | [
"K",
"B"
] |
mp-8894 | mp-8894 | U2Al3C4 | # generated using pymatgen
data_U2Al3C4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39821800
_cell_length_b 3.39821790
_cell_length_c 23.33249600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000097
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_U2Al3C4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39821795
_cell_length_b 3.39821795
_cell_length_c 23.33249600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
6.666666731998051e-8,
1.9619620577859822,
13.160741033792
],
[
1.6991089834217725,
0.9809810288929908,
1.4944930337920006
],
[
6.666666731998051e-8,
1.9619620577859822,
21.910357036304
],
[
1.6991089834217725,
0.9809810288929908,
10.244109036304001
],
... | [
[
3.3982179001768764,
0,
9.626367848067867e-16
],
[
-1.6991088500884366,
2.942943086678973,
2.0808083370201203e-16
],
[
0,
0,
23.332496
]
] | [
92,
92,
92,
92,
13,
13,
13,
13,
13,
13,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.171361 | 0 | 0 | 186 | 186 | [
"Al",
"C",
"U"
] |
mp-567366 | mp-567366 | CsCuCl3 | # generated using pymatgen
data_CsCuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31131070
_cell_length_b 7.31131070
_cell_length_c 6.03053700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000631
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsCuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31131070
_cell_length_b 7.31131070
_cell_length_c 6.03053700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.491562049211001,
2.11059346618754,
3.655655582440247
],
[
1.4762935492110014,
4.221186932375079,
4.6488049592720304e-7
],
[
5.887281593565,
0,
3.604920279619253e-16
],
[
2.872013093565,
0,
1.7586008210718326e-16
],
[
1.3547661675870013,
0.9... | [
[
6.030537,
0,
3.6926389170948406e-16
],
[
2.424165624241604e-15,
6.331780398562617,
-3.6556546526792553
],
[
0,
0,
7.3113107
]
] | [
55,
55,
29,
29,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.456818 | 0 | 0.032544 | 186 | 186 | [
"Cs",
"Cu",
"Cl"
] |
mp-1218522 | mp-1218522 | Sr3Ca(SnO3)4 | # generated using pymatgen
data_Sr3Ca(SnO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.14365400
_cell_length_b 5.74771000
_cell_length_c 5.80273714
_cell_angle_alpha 89.95083773
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sr3Ca(SnO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74771000
_cell_length_b 8.14365400
_cell_length_c 5.80273714
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.04916227
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.03623320456182028,
5.61302618841804,
8.143654
],
[
2.921622228271636,
3.0790472477697155,
4.071827
],
[
5.694825646449694,
0.21473601155434413,
4.071827
],
[
2.8154738095557454,
2.630577070258257,
3.3333628761369097e-16
],
[
2.880913049963622,
... | [
[
5.74771,
0,
3.5194573269636164e-16
],
[
0.0049790001538501045,
5.802735003900561,
3.553151732397233e-16
],
[
0,
0,
8.143654
]
] | [
38,
38,
38,
20,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.63809 | 1.8809 | 0.01029 | 6 | 6 | [
"Ca",
"O",
"Sn",
"Sr"
] |
mp-862706 | mp-862706 | BeCo2Ge | # generated using pymatgen
data_BeCo2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89070940
_cell_length_b 3.89070940
_cell_length_c 3.89070940
_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_BeCo2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50229400
_cell_length_b 5.50229400
_cell_length_c 5.50229400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.246302119428607,
1.5883754612416825,
3.890709399999999
],
[
3.3694531791429108,
2.382563191862523,
5.8360641
],
[
1.1231510597143024,
0.7941877306208416,
1.9453546999999984
],
[
0,
0,
0
]
] | [
[
3.369453179142911,
0,
1.9453546999999995
],
[
1.1231510597143035,
3.1767509224833637,
1.9453547000000002
],
[
0,
0,
3.8907093999999995
]
] | [
4,
27,
27,
32
] | [
1,
1,
1
] | -0.307965 | 0 | 0 | 225 | 225 | [
"Be",
"Co",
"Ge"
] |
mp-865607 | mp-865607 | LuGaPd2 | # generated using pymatgen
data_LuGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62399752
_cell_length_b 4.62399752
_cell_length_c 4.62399752
_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_LuGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53932001
_cell_length_b 6.53932001
_cell_length_c 6.53932001
_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
],
[
2.6696662129041617,
1.8877390826491418,
4.623997519999999
],
[
1.3348331064520806,
0.9438695413245702,
2.31199876
],
[
4.004499319356243,
2.8316086239737133,
6.93599628
]
] | [
[
4.004499319356243,
0,
2.3119987600000003
],
[
1.334833106452081,
3.7754781652982845,
2.3119987600000003
],
[
0,
0,
4.62399752
]
] | [
71,
31,
46,
46
] | [
1,
1,
1
] | -0.868005 | 0 | 0 | 225 | 225 | [
"Lu",
"Ga",
"Pd"
] |
mp-754214 | mp-754214 | TlAsO4 | # generated using pymatgen
data_TlAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89777133
_cell_length_b 6.89777133
_cell_length_c 6.89777133
_cell_angle_alpha 137.54173752
_cell_angle_beta 137.54173752
_cell_angle_gamma 61.60557864
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TlAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99534600
_cell_length_b 4.99534600
_cell_length_c 11.84947400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9768562339318665,
2.3015202628135225,
-1.8088075447673115
],
[
0.637103896636252,
3.4522803942202835,
1.6400781203227972
],
[
0,
0,
0
],
[
3.3166085712274813,
1.1507601314067615,
1.640078120142581
],
[
2.5898384256308034,
3.5269463145864797... | [
[
4.656360908523095,
0,
-1.8088075449475276
],
[
-0.7026484406593623,
4.603040525627044,
-1.8088075445870953
],
[
0,
0,
6.89777133
]
] | [
81,
81,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.412169 | 0 | 0 | 88 | 88 | [
"As",
"O",
"Tl"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.