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-1173959 | mp-1173959 | Li3Mn2CoO6 | # generated using pymatgen
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09100900
_cell_length_b 5.10306719
_cell_length_c 5.10666674
_cell_angle_alpha 79.00720654
_cell_angle_beta 73.41905090
_cell_angle_gamma 63.97566833
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09100900
_cell_length_b 5.10306719
_cell_length_c 5.10666674
_cell_angle_alpha 79.00720654
_cell_angle_beta 73.41905090
_cell_angle_gamma 63.97566833
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.8231718116429985,
1.4276947511333637,
4.065282450110581
],
[
2.1025315486773346,
3.144688780709988,
3.4672851000249736
],
[
2.4396560925685282,
0,
3.279743247075959
],
[
2.302457907460072,
1.5223522350095848,
5.909647738529901
],
[
4.6232454528... | [
[
4.8793121851370564,
0,
1.4528197541519188
],
[
2.046391175183276,
4.572383531843352,
0.9730810559836356
],
[
0,
0,
5.10666674
]
] | [
3,
3,
3,
25,
25,
27,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.977067 | 1.0325 | 0.04701 | 2 | 2 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-14797 | mp-14797 | RbPt2Se3 | # generated using pymatgen
data_RbPt2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15482238
_cell_length_b 8.15482238
_cell_length_c 8.15482166
_cell_angle_alpha 55.19492308
_cell_angle_beta 55.19492308
_cell_angle_gamma 55.19492797
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbPt2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55555352
_cell_length_b 7.55555352
_cell_length_c 20.67004976
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
7.307364952194145,
4.993378001568612,
10.485256082013462
],
[
1.8216833257714855,
1.244819918567276,
4.669886676796239
],
[
0,
0,
0
],
[
4.564524138982815,
3.1190989600679435,
3.5001605494048516
],
[
1.216567374220835,
3.1190989600679435,
... | [
[
6.69591352952396,
0,
3.5001605494048516
],
[
2.43313474844167,
6.238197920135887,
3.5001605494048516
],
[
0,
0,
8.15482166
]
] | [
37,
37,
78,
78,
78,
78,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.884553 | 1.1132 | 0 | 166 | 166 | [
"Rb",
"Pt",
"Se"
] |
mp-1226762 | mp-1226762 | Ce2ThO6 | # generated using pymatgen
data_Ce2ThO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90688914
_cell_length_b 3.90688914
_cell_length_c 9.54012300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998548
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce2ThO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90688914
_cell_length_b 3.90688914
_cell_length_c 9.54012300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9534449987219231,
1.1278216658289284,
3.2166814324020003
],
[
1.034485275172467e-15,
2.255643331657857,
6.3234415675980005
],
[
0,
0,
0
],
[
0,
0,
7.104272014778998
],
[
1.9534449987219231,
1.1278216658289284,
0.83218492929
],
[
... | [
[
3.906889997443846,
0,
1.1067318624674962e-15
],
[
-1.9534449987219216,
3.383464997486785,
2.3922796399622776e-16
],
[
0,
0,
9.540123
]
] | [
58,
58,
90,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -4.069106 | 2.0332 | 0.0058 | 164 | 164 | [
"Ce",
"O",
"Th"
] |
mp-32539 | mp-32539 | W(ClO)2 | # generated using pymatgen
data_W(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87457900
_cell_length_b 7.72434600
_cell_length_c 8.32216400
_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_W(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87457900
_cell_length_b 7.72434600
_cell_length_c 8.32216400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.04899361257,
4.041231064626,
3.729187078508152e-16
],
[
1.82558538743,
0.179058064626,
1.2274900934960406e-16
],
[
1.899384493643,
4.178585385198,
2.3222249647240005
],
[
1.899384493643,
4.178585385198,
5.999939035276001
],
[
1.975194506357,
... | [
[
3.874579,
0,
2.3724953851967766e-16
],
[
-4.729797802203331e-16,
7.724346,
4.729797802203331e-16
],
[
0,
0,
8.322164
]
] | [
74,
74,
17,
17,
17,
17,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.737786 | 1.8124 | 0.071298 | 26 | 26 | [
"W",
"Cl",
"O"
] |
mp-4770 | mp-4770 | Na2SO4 | # generated using pymatgen
data_Na2SO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97520194
_cell_length_b 6.90161091
_cell_length_c 5.79473912
_cell_angle_alpha 77.28329091
_cell_angle_beta 57.58165432
_cell_angle_gamma 45.13505477
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na2SO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93420400
_cell_length_b 9.95496000
_cell_length_c 12.46251000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.029362638538773,
0.8736330943754571,
5.626010995188362
],
[
-1.4901616785069567,
3.844270576633744,
-1.2755999141448804
],
[
-2.5451312688645173,
4.412060847632359,
2.1752055409825584
],
[
0.7013362906274735,
2.6647946588814437,
2.1752055405903863
],... | [
[
5.652596418284768,
0,
-1.2755999150077224
],
[
-3.1133954582529517,
4.717903671009202,
-1.2755999139487946
],
[
0,
0,
6.90161091
]
] | [
11,
11,
11,
11,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.282642 | 4.9945 | 0 | 70 | 70 | [
"Na",
"S",
"O"
] |
mp-1025010 | mp-1025010 | Be5Fe | # generated using pymatgen
data_Be5Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12561734
_cell_length_b 4.12561734
_cell_length_c 4.12561734
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_Be5Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83450400
_cell_length_b 5.83450400
_cell_length_c 5.83450400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
3.58259815425829,
1.2597746146733824,
4.125617339999999
],
[
2.38192866374867,
2.9577776920796808,
4.125617339999999
],
[
1.78159391849386,
1.259774614673382,
3.08580705966975
],
[
1.78159391849386,
1.259774614673382,
5.16542762033025
],
[
3.5728... | [
[
3.572889422733582,
0,
2.0628086699999995
],
[
1.190963140911195,
3.3685524523261394,
2.0628086699999995
],
[
0,
0,
4.12561734
]
] | [
4,
4,
4,
4,
4,
26
] | [
1,
1,
1
] | -0.090078 | 0 | 0.049249 | 216 | 216 | [
"Be",
"Fe"
] |
mp-20717 | mp-20717 | CrAs | # generated using pymatgen
data_CrAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56725900
_cell_length_b 5.68879100
_cell_length_c 6.28667300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr... | # generated using pymatgen
data_CrAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56725900
_cell_length_b 5.68879100
_cell_length_c 6.28667300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr... | [
[
0.8918147499999998,
2.8542029756839997,
4.5056648257730005
],
[
2.67544425,
2.834588024316,
1.7810081742270005
],
[
0.89181475,
0.009807475684,
4.924344674227
],
[
2.6754442499999995,
5.678983524316,
1.3623283257730006
],
[
0.8918147499999998,
... | [
[
3.567259,
0,
2.184316158039794e-16
],
[
-3.4833798445841354e-16,
5.688791,
3.4833798445841354e-16
],
[
0,
0,
6.286673
]
] | [
24,
24,
24,
24,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.191114 | 0 | 0 | 62 | 62 | [
"As",
"Cr"
] |
mp-3527 | mp-3527 | Na3AgO2 | # generated using pymatgen
data_Na3AgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85838022
_cell_length_b 6.85838022
_cell_length_c 6.85838022
_cell_angle_alpha 132.47487977
_cell_angle_beta 128.12892098
_cell_angle_gamma 72.98033482
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Na3AgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52713200
_cell_length_b 5.99915800
_cell_length_c 11.02771200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.06779730583726802,
5.213591717866889,
0.15398951739718872
],
[
1.6628933111346516,
3.9523775136028503,
-3.0814139260268583
],
[
0.645388187144774,
2.5786733754649886,
1.4658844394572557
],
[
3.8355801977395427,
0.05624496693691119,
1.8534577726091623
... | [
[
5.058559266191822,
0,
-2.227143085873514
],
[
-1.1551817626150127,
5.2698366848038,
-2.623789844120135
],
[
0,
0,
6.85838022
]
] | [
11,
11,
11,
11,
11,
11,
47,
47,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.269761 | 1.1628 | 0 | 72 | 72 | [
"Na",
"Ag",
"O"
] |
mp-1103641 | mp-1103641 | NdGeIr | # generated using pymatgen
data_NdGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47480800
_cell_length_b 7.17251400
_cell_length_c 7.65955300
_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_NdGeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47480800
_cell_length_b 7.17251400
_cell_length_c 7.65955300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1187019999999996,
7.068225646439999,
6.133547915363001
],
[
1.1187019999999999,
3.48196864644,
5.3557815846370005
],
[
3.3561060000000005,
0.10428835356,
1.5260050846370001
],
[
3.356106,
3.6905453535599997,
2.3037714153630007
],
[
1.1187019999... | [
[
4.474808,
0,
2.740029646999485e-16
],
[
-4.3918981559697895e-16,
7.172514,
4.3918981559697895e-16
],
[
0,
0,
7.659553
]
] | [
60,
60,
60,
60,
32,
32,
32,
32,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.825451 | 0 | 0 | 62 | 62 | [
"Ge",
"Ir",
"Nd"
] |
mp-626778 | mp-626778 | NaHO | # generated using pymatgen
data_NaHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19396500
_cell_length_b 5.93288600
_cell_length_c 6.28123500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na... | # generated using pymatgen
data_NaHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19396500
_cell_length_b 5.93288600
_cell_length_c 6.28123500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na... | [
[
2.75370247647,
1.4832215,
2.5943676930073306e-16
],
[
0.44026252352999967,
4.4496645,
3.1406175000000003
],
[
0.44026252352999967,
4.4496645,
2.994216738715079e-16
],
[
2.75370247647,
1.4832215,
3.1406175000000003
],
[
1.7632092144599998,
3.1... | [
[
3.193965,
0,
1.955739506919338e-16
],
[
-3.6328449248030716e-16,
5.932886,
3.6328449248030716e-16
],
[
0,
0,
6.281235
]
] | [
11,
11,
11,
11,
1,
1,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.539437 | 3.3138 | 0.012377 | 57 | 57 | [
"H",
"Na",
"O"
] |
mvc-15176 | mvc-15176 | CaLa2BiO6 | # generated using pymatgen
data_CaLa2BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24982626
_cell_length_b 6.24982626
_cell_length_c 6.24982655
_cell_angle_alpha 58.88393644
_cell_angle_beta 58.88393644
_cell_angle_gamma 58.88394336
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaLa2BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14410175
_cell_length_b 6.14410175
_cell_length_c 15.43674220
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.586799856608521,
2.5152440648787104,
6.144996025922772
],
[
5.611232737276651,
3.934877998025033,
8.808177867428697
],
[
1.5623669759403924,
1.0956101317323876,
3.481814184416849
],
[
0,
0,
0
],
[
3.4018449973400617,
3.9934328798554106,
... | [
[
5.3506152237390205,
0,
3.0200827509227723
],
[
1.8229844894780227,
5.030488129757422,
3.0200827509227723
],
[
0,
0,
6.24982655
]
] | [
20,
57,
57,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.99157 | 0 | 0.077613 | 148 | 148 | [
"Bi",
"Ca",
"La",
"O"
] |
mp-1188388 | mp-1188388 | Er6NiI10 | # generated using pymatgen
data_Er6NiI10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65149300
_cell_length_b 9.59602508
_cell_length_c 9.60447737
_cell_angle_alpha 107.35835935
_cell_angle_beta 97.00644101
_cell_angle_gamma 104.90870738
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Er6NiI10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65149300
_cell_length_b 9.59602508
_cell_length_c 9.60447737
_cell_angle_alpha 107.35835935
_cell_angle_beta 97.00644101
_cell_angle_gamma 104.90870738
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.2368952472882877,
1.0626991042267695,
0.8825227188853944
],
[
2.518170315957702,
7.6450942768513155,
4.92567123666172
],
[
6.587995837530467,
2.4365973283065077,
-0.8994352743887987
],
[
-1.832930274284477,
6.271196052771577,
6.707629229935913
],
[... | [
[
7.5943550567529465,
0,
-0.9333361672087586
],
[
-2.8392894935069575,
8.707793381078085,
-2.8629472472441275
],
[
0,
0,
9.60447737
]
] | [
68,
68,
68,
68,
68,
68,
28,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.410678 | 0.7621 | 0 | 2 | 2 | [
"Er",
"I",
"Ni"
] |
mp-1095535 | mp-1095535 | YGa4Ni | # generated using pymatgen
data_YGa4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90346665
_cell_length_b 7.90346665
_cell_length_c 6.55987500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.81833129
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YGa4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11533600
_cell_length_b 15.26182001
_cell_length_c 6.55987500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5170223095456565,
4.91990625,
5.625912787748662
],
[
2.456393414539532,
1.63996875,
1.2061258956352974
],
[
0,
0,
0
],
[
5.274541783273762e-16,
3.2799375,
2.0083824803891858e-16
],
[
2.2719077224702566,
4.91990625,
0.5219563830062797
... | [
[
3.9734157240851875,
0,
-1.0714279666160413
],
[
1.0549083566547524e-15,
6.559875,
4.0167649607783716e-16
],
[
0,
0,
7.90346665
]
] | [
39,
39,
31,
31,
31,
31,
31,
31,
31,
31,
28,
28
] | [
1,
1,
1
] | -0.544162 | 0 | 0 | 63 | 63 | [
"Ga",
"Ni",
"Y"
] |
mp-1216083 | mp-1216083 | Y2MgS4 | # generated using pymatgen
data_Y2MgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53446726
_cell_length_b 6.53446726
_cell_length_c 12.89596400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.26049528
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2MgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79256600
_cell_length_b 12.50653800
_cell_length_c 12.89596400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8962829994255508,
1.4785979610537192,
2.7816465388359988
],
[
-8.331385506191174e-17,
4.774671036686706,
9.229628538836
],
[
1.896282999425551,
4.534032739115659,
5.386154116168001
],
[
3.920988417111951e-17,
1.7192362586247663,
11.834136116167999
],... | [
[
3.792565998851102,
0,
1.0743465094194041e-15
],
[
-1.896282999425551,
6.253268997740426,
4.001207207046088e-16
],
[
0,
0,
12.895964
]
] | [
39,
39,
39,
39,
12,
12,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.158398 | 1.411 | 0.018057 | 36 | 36 | [
"Mg",
"S",
"Y"
] |
mp-985059 | mp-985059 | AcLa3 | # generated using pymatgen
data_AcLa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60025781
_cell_length_b 6.60025781
_cell_length_c 6.60025781
_cell_angle_alpha 131.93474292
_cell_angle_beta 131.93474292
_cell_angle_gamma 70.33211290
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AcLa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37600000
_cell_length_b 5.37600000
_cell_length_c 10.79124000
_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
],
[
3.4384098509882572,
1.2029837486888473,
1.1107162472737944
],
[
0.495280837800257,
3.6089512460665434,
1.110716247683679
],
[
1.966845344394257,
2.405967497377695,
-2.1894126575212627
]
] | [
[
4.909974357582257,
0,
-2.1894126579311477
],
[
-0.9762836687937431,
4.811934994755391,
-2.1894126571113777
],
[
0,
0,
6.60025781
]
] | [
89,
57,
57,
57
] | [
1,
1,
1
] | 0.026662 | 0 | 0.026662 | 139 | 139 | [
"Ac",
"La"
] |
mp-1223147 | mp-1223147 | La4Cu5As8 | # generated using pymatgen
data_La4Cu5As8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.62825610
_cell_length_b 10.62825610
_cell_length_c 5.81295500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 148.26697535
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_La4Cu5As8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81146800
_cell_length_b 20.44666600
_cell_length_c 5.81295500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.4814883896165245,
5.812955,
1.6207712160802166
],
[
0.6821883704483663,
2.9064774999999994,
2.4001642542472164
],
[
4.91126322407479,
2.9064774999999994,
6.651191841740384
],
[
2.113718483253356,
5.812955,
7.43676052951761
],
[
5.55735658724673... | [
[
5.590058429056717,
0,
-1.5888382820805773
],
[
9.347944597051052e-16,
5.812955,
3.559408367168801e-16
],
[
0,
0,
10.6282561
]
] | [
57,
57,
57,
57,
29,
29,
29,
29,
29,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.811381 | 0 | 0 | 38 | 38 | [
"As",
"Cu",
"La"
] |
mp-976072 | mp-976072 | NaAc2Pb | # generated using pymatgen
data_NaAc2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89399382
_cell_length_b 5.89399382
_cell_length_c 5.89399382
_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_NaAc2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33536600
_cell_length_b 8.33536600
_cell_length_c 8.33536600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.40289891857899,
2.406212901019573,
5.8939938199999995
],
[
5.104348377868486,
3.6093193515293596,
8.840990729999998
],
[
1.7014494592894949,
1.2031064505097855,
2.9469969099999993
],
[
0,
0,
0
]
] | [
[
5.104348377868487,
0,
2.9469969099999997
],
[
1.701449459289494,
4.812425802039146,
2.94699691
],
[
0,
0,
5.893993819999999
]
] | [
11,
89,
89,
82
] | [
1,
1,
1
] | -0.205065 | 0 | 0 | 225 | 225 | [
"Ac",
"Na",
"Pb"
] |
mp-10181 | mp-10181 | LiSiNi2 | # generated using pymatgen
data_LiSiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91652445
_cell_length_b 3.91652445
_cell_length_c 3.91652445
_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_LiSiNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53880199
_cell_length_b 5.53880199
_cell_length_c 5.53880199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.261206445495251,
1.5989144112724216,
3.9165244500000007
],
[
0,
0,
0
],
[
1.1306032227476257,
0.7994572056362116,
1.958262225000002
],
[
3.391809668242876,
2.3983716169086318,
5.874786675
]
] | [
[
3.391809668242876,
0,
1.9582622250000004
],
[
1.1306032227476253,
3.197828822544842,
1.9582622250000001
],
[
0,
0,
3.9165244499999994
]
] | [
3,
14,
28,
28
] | [
1,
1,
1
] | -0.489516 | 0 | 0 | 225 | 225 | [
"Li",
"Si",
"Ni"
] |
mp-1188587 | mp-1188587 | ErWC2 | # generated using pymatgen
data_ErWC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35267100
_cell_length_b 5.69895400
_cell_length_c 10.77416900
_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_ErWC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35267100
_cell_length_b 5.69895400
_cell_length_c 10.77416900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.83816775,
0.485345718456,
9.297903137789001
],
[
0.8381677499999998,
3.334822718456,
6.863350362211
],
[
2.5145032499999993,
5.2136082815439995,
1.4762658622110005
],
[
2.5145032499999997,
2.3641312815439997,
3.9108186377890006
],
[
0.838167749... | [
[
3.352671,
0,
2.052918904372078e-16
],
[
-3.4896028872940023e-16,
5.698954,
3.4896028872940023e-16
],
[
0,
0,
10.774169
]
] | [
68,
68,
68,
68,
74,
74,
74,
74,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.30886 | 0 | 0 | 62 | 62 | [
"C",
"Er",
"W"
] |
mp-1106061 | mp-1106061 | Ca3Pd | # generated using pymatgen
data_Ca3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59950100
_cell_length_b 7.66227600
_cell_length_c 9.81325400
_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_Ca3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59950100
_cell_length_b 7.66227600
_cell_length_c 9.81325400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
2.2273975825099996,
5.1506815367879994,
0.6426111249360005
],
[
1.07235291749,
1.3195435367880002,
4.2640158750640005
],
[
4.37210341749,
2.511594463212,
5.549238124936001
],
[
5.52714808251,
6.342732463212001,
9.170642875064
],
[
4.37210341749,
... | [
[
6.599501,
0,
4.0410288878098786e-16
],
[
-4.691790888791793e-16,
7.662276,
4.691790888791793e-16
],
[
0,
0,
9.813254
]
] | [
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.443201 | 0 | 0 | 62 | 62 | [
"Ca",
"Pd"
] |
mp-1113729 | mp-1113729 | Rb2AgMoF6 | # generated using pymatgen
data_Rb2AgMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38957200
_cell_length_b 6.38957059
_cell_length_c 6.38957153
_cell_angle_alpha 59.99984796
_cell_angle_beta 59.99984010
_cell_angle_gamma 59.99984848
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb2AgMoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.03620794
_cell_length_b 9.03620794
_cell_length_c 9.03620794
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.5335263624755555,
3.912789750033344,
9.58433397524613
],
[
1.8445087874918515,
1.304263250011114,
3.1947779917487096
],
[
3.6890175749837035,
2.608526500022229,
6.38955598349742
],
[
0,
0,
0
],
[
2.6932177988239188,
4.016791701589231,
8... | [
[
5.5335352850987025,
0,
3.1947769207192804
],
[
1.8444998648687045,
5.217053000044459,
3.19477838483054
],
[
0,
0,
6.389556661445019
]
] | [
37,
37,
47,
42,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.59307 | 2.6738 | 0 | 225 | 225 | [
"Ag",
"F",
"Mo",
"Rb"
] |
mp-1186622 | mp-1186622 | PmP3 | # generated using pymatgen
data_PmP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56214951
_cell_length_b 5.56214951
_cell_length_c 5.56214951
_cell_angle_alpha 138.17607348
_cell_angle_beta 138.17607348
_cell_angle_gamma 60.63344068
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PmP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97063000
_cell_length_b 3.97063000
_cell_length_c 9.60303200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm... | [
[
0,
0,
0
],
[
2.6464298803119672,
0.9173347488116519,
1.3638256721653303
],
[
0.5211206961160356,
2.7520042464349554,
1.3638256719999187
],
[
1.583775288214001,
1.8346694976233038,
-1.4172490829173754
]
] | [
[
3.7090844724099323,
0,
-1.4172490827519635
],
[
-0.5415338959819299,
3.6693389952466067,
-1.417249083082787
],
[
0,
0,
5.56214951
]
] | [
61,
15,
15,
15
] | [
1,
1,
1
] | -0.300229 | 0 | 0 | 139 | 139 | [
"P",
"Pm"
] |
mp-1215209 | mp-1215209 | ZrTaB4 | # generated using pymatgen
data_ZrTaB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14032232
_cell_length_b 3.14032232
_cell_length_c 6.85749300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000679
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrTaB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.14032232
_cell_length_b 3.14032232
_cell_length_c 6.85749300
_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,
3.4287465
],
[
0,
0,
0
],
[
-6.820410533069336e-16,
1.8130659988196642,
1.65018711552
],
[
-6.820410533069336e-16,
1.8130659988196642,
5.20730588448
],
[
1.5701609988530794,
0.9065329994098319,
1.6501871155200003
],
[
1.5701... | [
[
3.1403219977061587,
0,
8.895808214571925e-16
],
[
-1.5701609988530807,
2.7195989982294964,
1.9228928387394952e-16
],
[
0,
0,
6.857493
]
] | [
40,
73,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.836374 | 0 | 0 | 191 | 191 | [
"B",
"Ta",
"Zr"
] |
mp-1218868 | mp-1218868 | Sr2GdCu2RuO8 | # generated using pymatgen
data_Sr2GdCu2RuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89371218
_cell_length_b 3.89371218
_cell_length_c 11.57097900
_cell_angle_alpha 90.11089192
_cell_angle_beta 89.88910808
_cell_angle_gamma 90.12686613
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr2GdCu2RuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50044082
_cell_length_b 5.51263358
_cell_length_c 11.57097900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.9485717686257154,
1.9456484290403957,
7.983242512763648
],
[
1.9523609134726985,
1.9494292072489687,
3.6028084856861433
],
[
1.9504255475214383,
1.9475797019461134,
11.578514999224895
],
[
3.901114312446223,
3.892694694720212,
9.92983466898123
],
[... | [
[
3.893704887301558,
0,
0.007535999224896108
],
[
0.008607004545234399,
3.8936953744314406,
0.007535999224896107
],
[
0,
0,
11.570979
]
] | [
38,
38,
64,
29,
29,
44,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.240648 | 0 | 0.049351 | 38 | 38 | [
"Cu",
"Gd",
"O",
"Ru",
"Sr"
] |
mp-1287553 | mp-1287553 | SrLaCoO4 | # generated using pymatgen
data_SrLaCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44911835
_cell_length_b 5.43894944
_cell_length_c 7.01524399
_cell_angle_alpha 89.99733647
_cell_angle_beta 112.84969693
_cell_angle_gamma 90.01551616
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrLaCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44911835
_cell_length_b 12.92946909
_cell_length_c 5.43894944
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.7201414471359495,
4.296446525146916,
3.837155568175462
],
[
0.000749195286505451,
3.235724100497601,
6.3529934076777925
],
[
5.432932972391932,
1.810397485952924,
2.7392118362742726
],
[
2.7151510561831866,
0.7030977949362142,
5.338153019300219
],
... | [
[
5.438949366985409,
0,
0.0008912044354653674
],
[
0.001128856259486427,
5.021266318175557,
2.1165476795824745
],
[
0,
0,
7.015581413582513
]
] | [
38,
38,
57,
57,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.765755 | 1.3515 | 0.00211 | 20 | 20 | [
"Co",
"La",
"O",
"Sr"
] |
mp-1095110 | mp-1095110 | Ba2SmMoO6 | # generated using pymatgen
data_Ba2SmMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07343447
_cell_length_b 6.07343447
_cell_length_c 6.07343447
_cell_angle_alpha 119.41945815
_cell_angle_beta 119.41945815
_cell_angle_gamma 91.00850395
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ba2SmMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12665000
_cell_length_b 6.12665000
_cell_length_c 8.51321000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.031220707312520968,
3.7295844410943433,
-0.053448669775186364
],
[
1.7738226199245655,
1.2431948136981144,
3.0367172348371363
],
[
0,
0,
0
],
[
-1.7426019126120447,
2.486389627396229,
2.9832685653876765
],
[
-2.5398841100779572,
3.623972555... | [
[
5.290247152461176,
0,
-2.9832685657134044
],
[
-3.4852038252240893,
4.972779254792458,
-0.10689733922464567
],
[
0,
0,
6.07343447
]
] | [
56,
56,
62,
42,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.017979 | 0.9311 | 0 | 87 | 87 | [
"Ba",
"Mo",
"O",
"Sm"
] |
mp-1094635 | mp-1094635 | Mg2Ga | # generated using pymatgen
data_Mg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79283302
_cell_length_b 5.79283302
_cell_length_c 7.69745375
_cell_angle_alpha 70.93720424
_cell_angle_beta 70.93720424
_cell_angle_gamma 30.27218658
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.18374000
_cell_length_b 3.02516400
_cell_length_c 7.69745375
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.77588481
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5630246520484513e-16,
1.8286463714270824,
0.30077979730987936
],
[
1.512581999735729,
3.8313728641141727,
2.276038640139921
],
[
3.288487059936167e-16,
1.430706854766452,
3.5294512825570905
],
[
1.5125819997357288,
3.433433347453544,
5.504710125387132
... | [
[
3.0251639994714576,
0,
1.852378704424263e-16
],
[
-1.5125819997357288,
5.262079718880626,
-1.8919638273029895
],
[
0,
0,
7.69745375
]
] | [
12,
12,
12,
12,
31,
31
] | [
1,
1,
1
] | -0.07455 | 0 | 0.062237 | 12 | 12 | [
"Ga",
"Mg"
] |
mp-753853 | mp-753853 | U4BiO10 | # generated using pymatgen
data_U4BiO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66679079
_cell_length_b 6.66679079
_cell_length_c 6.66679079
_cell_angle_alpha 99.59008372
_cell_angle_beta 99.59008372
_cell_angle_gamma 131.82085784
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U4BiO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60714400
_cell_length_b 8.60714400
_cell_length_c 5.44229200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9709104979536627,
4.867243954071341,
4.452163271989666
],
[
3.4815613248304684,
1.2189259325534372,
5.5466514775575835
],
[
1.986632739524778,
2.443639812669055,
2.223441370155168
],
[
5.465839083259353,
3.6425300739557236,
7.775373379392081
],
[
... | [
[
4.96831454854649,
0,
2.2213493063754424
],
[
2.48415727423764,
6.086169886624778,
1.1106746531718057
],
[
0,
0,
6.66679079
]
] | [
92,
92,
92,
92,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.400298 | 0 | 0.068108 | 87 | 87 | [
"Bi",
"O",
"U"
] |
mp-1113275 | mp-1113275 | Rb2NiAgF6 | # generated using pymatgen
data_Rb2NiAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06130500
_cell_length_b 6.06130515
_cell_length_c 6.06130540
_cell_angle_alpha 59.99999824
_cell_angle_beta 59.99999670
_cell_angle_gamma 59.99999539
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb2NiAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57197979
_cell_length_b 8.57197979
_cell_length_c 8.57197979
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.249244077417714,
3.7117762524584395,
9.091957253538425
],
[
1.749748025805905,
1.2372587508194803,
3.030652417846143
],
[
0,
0,
0
],
[
3.4994960516118097,
2.4745175016389602,
6.061304835692284
],
[
2.5439970292884513,
3.8257970698989596,
... | [
[
5.2492442969602,
0,
3.0306524763237586
],
[
1.7497478062634195,
4.94903500327792,
3.0306525424133115
],
[
0,
0,
6.061304652647498
]
] | [
37,
37,
28,
47,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.33884 | 0 | 0.035786 | 225 | 225 | [
"Ag",
"F",
"Ni",
"Rb"
] |
mp-22423 | mp-22423 | BaLa2CoS5 | # generated using pymatgen
data_BaLa2CoS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80880909
_cell_length_b 8.80880909
_cell_length_c 8.80880909
_cell_angle_alpha 126.06872135
_cell_angle_beta 126.06872135
_cell_angle_gamma 79.77522176
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaLa2CoS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98881600
_cell_length_b 7.98881600
_cell_length_c 13.51806600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.3193003374632135,
1.7193975541779953,
2.5931159704696998
],
[
3.9579010123896405,
5.1581926625339865,
-1.0294611785909016
],
[
0.850163906015201,
5.747780961451838,
-4.24367524631428
],
[
0.5509125649982097,
2.3089789755056294,
6.99751532927447
],
... | [
[
7.120260938583852,
0,
-3.622577149274721
],
[
-1.8430595887309975,
6.877590216711981,
-3.622577148846481
],
[
0,
0,
8.80880909
]
] | [
56,
56,
57,
57,
57,
57,
27,
27,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.021835 | 0 | 0.041503 | 140 | 140 | [
"Ba",
"Co",
"La",
"S"
] |
mp-27394 | mp-27394 | CsSnCl3 | # generated using pymatgen
data_CsSnCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91253300
_cell_length_b 5.84800300
_cell_length_c 17.10394541
_cell_angle_alpha 72.79715727
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsSnCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84800300
_cell_length_b 7.91253300
_cell_length_c 17.10394541
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.20284273
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.372790128702808,
7.855357036542,
5.480877198640271
],
[
4.388993587388434,
3.8990905365420003,
2.2747106322588273
],
[
1.4683990153580189,
0.05717596345799876,
10.594739678219108
],
[
1.4521955566723943,
4.0134424634579995,
13.800906244600549
],
[
... | [
[
5.841189144060828,
0,
-0.28222060753059247
],
[
-4.845029105798902e-16,
7.912533,
4.845029105798902e-16
],
[
0,
0,
16.357837484389968
]
] | [
55,
55,
55,
55,
50,
50,
50,
50,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.811503 | 3.1375 | 0 | 14 | 14 | [
"Cl",
"Cs",
"Sn"
] |
mp-1227990 | mp-1227990 | BaH3IO6 | # generated using pymatgen
data_BaH3IO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12217109
_cell_length_b 5.07693766
_cell_length_c 5.08668018
_cell_angle_alpha 96.04897294
_cell_angle_beta 97.99410631
_cell_angle_gamma 99.96934433
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaH3IO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07693766
_cell_length_b 5.08668018
_cell_length_c 5.12217109
_cell_angle_alpha 97.99410631
_cell_angle_beta 99.96934433
_cell_angle_gamma 96.04897294
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.009248897027205763,
0.014873199418993097,
0.013916107066156905
],
[
2.6186938836703546,
4.707814461142534,
0.7165669807717526
],
[
1.5630810666454946,
3.2271098227780235,
3.981811805018589
],
[
0.07583584178834123,
1.7667803193006928,
2.82985452695769
... | [
[
5.000278547335932,
0,
-0.8789257378062858
],
[
-0.6685898446476705,
4.9926819130557565,
-0.7074109048387264
],
[
0,
0,
5.12217109
]
] | [
56,
1,
1,
1,
53,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.479883 | 1.9605 | 0.015197 | 1 | 1 | [
"Ba",
"H",
"I",
"O"
] |
mp-865553 | mp-865553 | CaEuIn2 | # generated using pymatgen
data_CaEuIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61375185
_cell_length_b 5.61375185
_cell_length_c 5.61375185
_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_CaEuIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93904400
_cell_length_b 7.93904400
_cell_length_c 7.93904400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.241101141761259,
2.291804595850848,
5.613751849999999
],
[
0,
0,
0
],
[
4.861651712641889,
3.437706893776273,
8.420627775
],
[
1.6205505708806294,
1.1459022979254239,
2.8068759249999995
]
] | [
[
4.86165171264189,
0,
2.8068759249999995
],
[
1.620550570880629,
4.583609191701697,
2.8068759249999995
],
[
0,
0,
5.61375185
]
] | [
20,
63,
49,
49
] | [
1,
1,
1
] | -0.460299 | 0 | 0 | 225 | 225 | [
"Ca",
"Eu",
"In"
] |
mp-1222542 | mp-1222542 | LiIn2CuTe4 | # generated using pymatgen
data_LiIn2CuTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80392216
_cell_length_b 7.80392216
_cell_length_c 7.80392216
_cell_angle_alpha 131.75638926
_cell_angle_beta 131.75638926
_cell_angle_gamma 70.61405676
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_LiIn2CuTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37858000
_cell_length_b 6.37858000
_cell_length_c 12.73704199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
4.0743801897843746,
1.4258431424860933,
1.2951768278545974
],
[
2.3271662136314006,
2.8516862849721867,
-2.60678425189166
],
[
0.5799522374784278,
4.27752942745828,
1.295176828362084
],
[
0.005819489539819053,
3.6730802991230043,... | [
[
5.8215941659373485,
0,
-2.6067842523991462
],
[
-1.1672617386745456,
5.7033725699443725,
-2.606784251384174
],
[
0,
0,
7.80392216
]
] | [
3,
49,
49,
29,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.654989 | 1.0577 | 0.005066 | 82 | 82 | [
"Cu",
"In",
"Li",
"Te"
] |
mp-1227839 | mp-1227839 | BaLaFeO4 | # generated using pymatgen
data_BaLaFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09055692
_cell_length_b 7.09055692
_cell_length_c 7.09055692
_cell_angle_alpha 147.16541532
_cell_angle_beta 147.16541532
_cell_angle_gamma 47.11892013
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaLaFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00802200
_cell_length_b 4.00802200
_cell_length_c 12.99905800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.265228885606581,
2.4712151203036714,
0.597463174830226
],
[
1.2691755747811573,
1.3845867367524027,
4.307488477118018
],
[
3.50645817634157,
3.8253143067118187,
4.810104021014365
],
[
2.9510573784813094,
3.2194087144681154,
2.925114595987222
],
[
... | [
[
3.844609804915649,
0,
-1.132791158230296
],
[
-0.3337701006231215,
3.830094264353732,
-1.1327911574129423
],
[
0,
0,
7.090556920000001
]
] | [
56,
57,
26,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.827093 | 1.0044 | 0.05004 | 107 | 107 | [
"Ba",
"Fe",
"La",
"O"
] |
mp-1184525 | mp-1184525 | GdPaRu2 | # generated using pymatgen
data_GdPaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85711082
_cell_length_b 4.85711082
_cell_length_c 4.85711082
_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_GdPaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86899200
_cell_length_b 6.86899200
_cell_length_c 6.86899200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.206381359116267,
2.974360783287798,
7.28566623
],
[
1.4021271197054224,
0.9914535944292664,
2.4285554100000004
],
[
2.804265456427803,
1.9829032230441546,
4.85711082
],
[
0,
0,
0
]
] | [
[
4.206381359116267,
0,
2.42855541
],
[
1.4021271197054221,
3.965814377717064,
2.4285554100000004
],
[
0,
0,
4.85711082
]
] | [
64,
91,
44,
44
] | [
1,
1,
1
] | -0.35533 | 0 | 0 | 225 | 225 | [
"Gd",
"Pa",
"Ru"
] |
mp-867876 | mp-867876 | SmTlAg2 | # generated using pymatgen
data_SmTlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06263141
_cell_length_b 5.06263141
_cell_length_c 5.06263141
_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_SmTlAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15964200
_cell_length_b 7.15964200
_cell_length_c 7.15964200
_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
],
[
2.9229116073713532,
2.066810618381158,
5.06263141
],
[
4.38436741105703,
3.1002159275717354,
7.593947114999998
],
[
1.4614558036856775,
1.03340530919058,
2.5313157050000017
]
] | [
[
4.384367411057031,
0,
2.531315704999999
],
[
1.4614558036856762,
4.133621236762313,
2.531315704999999
],
[
0,
0,
5.062631409999999
]
] | [
62,
81,
47,
47
] | [
1,
1,
1
] | -0.253832 | 0 | 0.008401 | 225 | 225 | [
"Sm",
"Tl",
"Ag"
] |
mp-30787 | mp-30787 | MoRh3 | # generated using pymatgen
data_MoRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52119737
_cell_length_b 5.52119737
_cell_length_c 4.38646700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999245
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MoRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52119737
_cell_length_b 5.52119737
_cell_length_c 4.38646700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.289850250000001,
3.1876650303322593,
-4.2004612362598315e-7
],
[
1.0966167500000006,
1.5938325151661297,
2.760598474976939
],
[
3.28985025,
0.7991173402865093,
4.1370855354144425
],
[
1.0966167500000015,
3.982380205211879,
1.3764864309484028
],
[
... | [
[
4.386467,
0,
2.6859363855577463e-16
],
[
1.8306291836691168e-15,
4.781497545498389,
-2.760599315069185
],
[
0,
0,
5.52119737
]
] | [
42,
42,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.235027 | 0 | 0 | 194 | 194 | [
"Mo",
"Rh"
] |
mp-1112119 | mp-1112119 | Cs2RbScBr6 | # generated using pymatgen
data_Cs2RbScBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41226270
_cell_length_b 8.41226270
_cell_length_c 8.41226270
_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_Cs2RbScBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.89673600
_cell_length_b 11.89673600
_cell_length_c 11.89673600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.4284110671694243,
1.717145933103962,
4.2061313500000015
],
[
7.285233201508271,
5.151437799311882,
12.61839405
],
[
4.856822134338848,
3.4342918662079223,
8.412262700000001
],
[
0,
0,
0
],
[
3.5162080910636977,
5.33020642811547,
6.09025... | [
[
7.285233201508272,
0,
4.206131349999999
],
[
2.4284110671694226,
6.868583732415842,
4.206131349999999
],
[
0,
0,
8.4122627
]
] | [
55,
55,
37,
21,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.109344 | 3.2669 | 0.021822 | 225 | 225 | [
"Br",
"Cs",
"Rb",
"Sc"
] |
mp-755301 | mp-755301 | Ni6OF11 | # generated using pymatgen
data_Ni6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09575000
_cell_length_b 4.73515600
_cell_length_c 13.91462356
_cell_angle_alpha 89.59329055
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ni6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73515600
_cell_length_b 3.09575000
_cell_length_c 13.91462356
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.40670945
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.8647146576570683e-16,
4.678434075280472,
0.09668855581064115
],
[
1.5478749999999997,
2.428174172199046,
2.2978989471635076
],
[
-1.2867420798912268e-18,
0.02101409289253206,
4.626998051642242
],
[
1.5478749999999997,
2.371102774805245,
6.974045741324... | [
[
3.09575,
0,
1.8956001642302093e-16
],
[
-2.89937377172426e-16,
4.7350367040405725,
0.03361183905397233
],
[
0,
0,
13.91462356
]
] | [
28,
28,
28,
28,
28,
28,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.15514 | 0.5574 | 0.038775 | 6 | 6 | [
"F",
"Ni",
"O"
] |
mp-27916 | mp-27916 | AgBiSe2 | # generated using pymatgen
data_AgBiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06075781
_cell_length_b 7.06075781
_cell_length_c 7.06075776
_cell_angle_alpha 34.60719638
_cell_angle_beta 34.60719638
_cell_angle_gamma 34.60719096
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgBiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20023031
_cell_length_b 4.20023031
_cell_length_c 19.89379046
_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
],
[
2.910303643459714,
1.7890917671200028,
4.779673726662246
],
[
1.4793713686507288,
0.9094347052459741,
2.312094055926966
],
[
4.3412359182686995,
2.668748828994032,
7.247253397397525
]
] | [
[
4.010137112166596,
0,
1.2492948466622453
],
[
1.8104701747528318,
3.5781835342400057,
1.2492948466622453
],
[
0,
0,
7.06075776
]
] | [
47,
83,
34,
34
] | [
1,
1,
1
] | -0.494769 | 0.2407 | 0.007816 | 166 | 166 | [
"Ag",
"Bi",
"Se"
] |
mp-1218749 | mp-1218749 | Sr2LiMgSi3 | # generated using pymatgen
data_Sr2LiMgSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.01309334
_cell_length_b 10.01309334
_cell_length_c 7.18534000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 153.30907219
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr2LiMgSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62248200
_cell_length_b 19.48540000
_cell_length_c 7.18534000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.9978140867061684,
5.40327508524,
8.421494469455023
],
[
2.499842516788211,
1.81060508524,
0.524628898384019
],
[
2.9412065546023216,
5.308845346959999,
2.38513475235768
],
[
1.5564500488920576,
1.71617534696,
6.560988615481363
],
[
3.6413252744... | [
[
4.497656603494377,
0,
-1.0669699721609567
],
[
1.1554907999627522e-15,
7.18534,
4.3997518158927215e-16
],
[
0,
0,
10.01309334
]
] | [
38,
38,
38,
38,
3,
3,
12,
12,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.369991 | 0 | 0 | 36 | 36 | [
"Li",
"Mg",
"Si",
"Sr"
] |
mp-1778 | mp-1778 | BeO | # generated using pymatgen
data_BeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.70403997
_cell_length_b 2.70403997
_cell_length_c 2.70403997
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeO... | # generated using pymatgen
data_BeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82409000
_cell_length_b 3.82409000
_cell_length_c 3.82409000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeO... | [
[
0,
0,
0
],
[
0.780589102289504,
0.5519598475492282,
1.3520199850000005
]
] | [
[
2.3417673068685114,
0,
1.3520199850000003
],
[
0.7805891022895038,
2.207839390196911,
1.3520199850000003
],
[
0,
0,
2.70403997
]
] | [
4,
8
] | [
1,
1,
1
] | -3.096278 | 6.9752 | 0.006578 | 216 | 216 | [
"Be",
"O"
] |
mp-1245 | mp-1245 | Sr2N | # generated using pymatgen
data_Sr2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33126725
_cell_length_b 7.33126725
_cell_length_c 7.33126711
_cell_angle_alpha 30.49784373
_cell_angle_beta 30.49784373
_cell_angle_gamma 30.49784321
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr... | # generated using pymatgen
data_Sr2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85643802
_cell_length_b 3.85643802
_cell_length_c 20.95497475
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4573967007921085,
0.8831415268629212,
1.9852016000716193
],
[
3.9853420060488935,
2.41500548366825,
7.374652382958452
],
[
0,
0,
0
]
] | [
[
3.720661648070195,
0,
1.0142934365150345
],
[
1.7220770587708079,
3.2981470105311717,
1.0142934365150345
],
[
0,
0,
7.33126711
]
] | [
38,
38,
7
] | [
1,
1,
1
] | -0.666606 | 0 | 0 | 166 | 166 | [
"Sr",
"N"
] |
mp-1215279 | mp-1215279 | ZrVNi | # generated using pymatgen
data_ZrVNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01279083
_cell_length_b 5.01279083
_cell_length_c 8.38835600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.12597200
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrVNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07886800
_cell_length_b 8.64392200
_cell_length_c 8.38835600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
-0.010676338657072461,
2.951614631696029,
5.7159096619600005
],
[
2.495695047036278,
1.4789579573110316,
6.76390891882
],
[
2.495695047036278,
1.4789579573110316,
1.6244470811800005
],
[
-0.010676338657072461,
2.951614631696029,
2.6724463380400008
],
... | [
[
5.012790830000001,
0,
3.0694491223773527e-16
],
[
-2.4398827421840297,
4.378931845750129,
3.069449122377352e-16
],
[
0,
0,
8.388356
]
] | [
40,
40,
40,
40,
23,
23,
23,
23,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.238443 | 0 | 0.065379 | 38 | 38 | [
"Ni",
"V",
"Zr"
] |
mp-1224520 | mp-1224520 | Hf3(Ga2Cu)2 | # generated using pymatgen
data_Hf3(Ga2Cu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11470000
_cell_length_b 5.33741062
_cell_length_c 14.98998428
_cell_angle_alpha 85.02016672
_cell_angle_beta 82.11135110
_cell_angle_gamma 112.67220407
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Hf3(Ga2Cu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84992652
_cell_length_b 4.11470000
_cell_length_c 14.91196404
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.25726845
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
-0.0000020579676365079842,
3.763401436082342,
0.37028149563625007
],
[
0.000004114611620261813,
0.5385156408946008,
5.875253827167339
],
[
2.0573479422952157,
2.1617826447154154,
10.551917790531341
],
[
0.000002056904927213588,
2.7119292929727505,
3.4191... | [
[
4.1147,
0,
6.966158400998629e-10
],
[
-2.057350000795351,
4.846253067805978,
-0.8769802184184672
],
[
0,
0,
14.911964040234823
]
] | [
72,
72,
72,
72,
72,
72,
31,
31,
31,
31,
31,
31,
31,
31,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.403299 | 0 | 0.008349 | 8 | 8 | [
"Cu",
"Ga",
"Hf"
] |
mp-1276442 | mp-1276442 | Sr2FeCoO6 | # generated using pymatgen
data_Sr2FeCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53927681
_cell_length_b 7.74065301
_cell_length_c 5.53937014
_cell_angle_alpha 90.00355247
_cell_angle_beta 90.03542860
_cell_angle_gamma 90.00582130
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2FeCoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53932347
_cell_length_b 5.53932347
_cell_length_c 7.74065301
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.766229734877107,
5.5393579915998,
5.779742204995269
],
[
-0.0017015274479715268,
2.7696291414782674,
1.9617228631413264
],
[
2.769621762598695,
0.000016618107211013856,
1.961824794920548
],
[
5.537553038624896,
2.769723310752463,
5.779844135400676
],... | [
[
5.539276781409762,
0,
0.0005627952409876337
],
[
-0.0034252805086788666,
5.5393690703379415,
0.000343453678367156
],
[
0,
0,
7.74065301
]
] | [
38,
38,
38,
38,
26,
26,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.091866 | 0 | 0.022633 | 123 | 123 | [
"Co",
"Fe",
"O",
"Sr"
] |
mp-569748 | mp-569748 | ThFe2SiC | # generated using pymatgen
data_ThFe2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69018334
_cell_length_b 5.69018334
_cell_length_c 6.79010100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.97602481
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ThFe2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89455200
_cell_length_b 10.69323200
_cell_length_c 6.79010100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.9472759991585966,
4.720655583075072,
5.092575750000002
],
[
-3.4822623284565225e-16,
0.6259604145363546,
1.69752525
],
[
1.9472759991585968,
1.7511771376976712,
6.378831372531001
],
[
1.9472759991585968,
1.7511771376976712,
3.8063201274690006
],
[
... | [
[
3.894551998317195,
0,
1.103236791768937e-15
],
[
-1.9472759991585986,
5.346615997611427,
3.4842324069462975e-16
],
[
0,
0,
6.790101
]
] | [
90,
90,
26,
26,
26,
26,
14,
14,
6,
6
] | [
1,
1,
1
] | -0.484475 | 0 | 0 | 63 | 63 | [
"C",
"Fe",
"Si",
"Th"
] |
mp-1079576 | mp-1079576 | Y2InNi2 | # generated using pymatgen
data_Y2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46143000
_cell_length_b 7.46143000
_cell_length_c 3.69556500
_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_Y2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46143000
_cell_length_b 7.46143000
_cell_length_c 3.69556500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8477824999999999,
5.03058564316,
1.2998706431600002
],
[
1.8477824999999997,
2.43084435684,
6.16155935684
],
[
1.8477825,
1.2998706431599998,
2.43084435684
],
[
1.8477824999999997,
6.16155935684,
5.030585643160001
],
[
-2.2844040916405075e-16,
... | [
[
3.695565,
0,
2.2628809241454943e-16
],
[
-4.568808183281018e-16,
7.46143,
4.568808183281018e-16
],
[
0,
0,
7.46143
]
] | [
39,
39,
39,
39,
49,
49,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.500988 | 0 | 0.018787 | 127 | 127 | [
"In",
"Ni",
"Y"
] |
mp-8919 | mp-8919 | ErPPd | # generated using pymatgen
data_ErPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98552900
_cell_length_b 6.88349900
_cell_length_c 7.74532600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_ErPPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98552900
_cell_length_b 6.88349900
_cell_length_c 7.74532600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | [
[
0.99638225,
0.216121218103,
1.4501806229580003
],
[
2.9891467499999997,
6.667377781897,
6.295145377042001
],
[
0.9963822499999998,
3.6578707181029997,
2.4224823770420008
],
[
2.98914675,
3.225628281897,
5.3228436229580005
],
[
0.9963822499999997,... | [
[
3.985529,
0,
2.4404326663794757e-16
],
[
-4.214927508642003e-16,
6.883499,
4.214927508642003e-16
],
[
0,
0,
7.745326
]
] | [
68,
68,
68,
68,
15,
15,
15,
15,
46,
46,
46,
46
] | [
1,
1,
1
] | -1.273928 | 0 | 0 | 62 | 62 | [
"Er",
"P",
"Pd"
] |
mp-1104951 | mp-1104951 | Ca2Ni10H | # generated using pymatgen
data_Ca2Ni10H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92988559
_cell_length_b 4.94867853
_cell_length_c 7.87086805
_cell_angle_alpha 90.00318039
_cell_angle_beta 89.98768243
_cell_angle_gamma 120.06248269
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2Ni10H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94867853
_cell_length_b 8.53343633
_cell_length_c 7.87086805
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.005650816981216886,
0.003396403479891508,
0.06761217616704703
],
[
0.0052396639488598105,
0.0032464991648899913,
3.86359006362781
],
[
4.904589735265328,
2.845706422341079,
0.006893011654572994
],
[
2.468716722795629,
1.4332351557295018,
0.007645834903... | [
[
4.929885476076936,
0,
0.0010598374067879261
],
[
2.4508740267427873,
4.282980428614764,
0.0007851447883159343
],
[
0,
0,
7.87086805
]
] | [
20,
20,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
1
] | [
1,
1,
1
] | -0.112436 | 0 | 0.045436 | 38 | 38 | [
"Ca",
"H",
"Ni"
] |
mp-1523148 | mp-1523148 | Ba2LaSbO6 | # generated using pymatgen
data_Ba2LaSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17694841
_cell_length_b 6.17694841
_cell_length_c 6.17694841
_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_Ba2LaSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73552422
_cell_length_b 8.73552422
_cell_length_c 8.73552422
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.349394240925895,
3.7825929429989635,
9.265422615
],
[
1.7831314136419647,
1.260864314332987,
3.0884742050000003
],
[
0,
0,
0
],
[
3.56626282728393,
2.521728628665975,
6.17694841
],
[
2.743043513331624,
3.6859365472648005,
4.751090732462... | [
[
5.349394240925895,
0,
3.0884742050000007
],
[
1.7831314136419651,
5.043457257331952,
3.0884742050000003
],
[
0,
0,
6.17694841
]
] | [
56,
56,
57,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.023844 | 3.8803 | 0.008063 | 225 | 225 | [
"Ba",
"La",
"O",
"Sb"
] |
mp-18798 | mp-18798 | Sr2Mn2O5 | # generated using pymatgen
data_Sr2Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84969000
_cell_length_b 5.63337600
_cell_length_c 11.05635600
_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_Sr2Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84969000
_cell_length_b 5.63337600
_cell_length_c 11.05635600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-7.50548130763984e-17,
1.2257381169600001,
9.584135860463999
],
[
-2.698896363184833e-16,
4.407632249664,
1.4722201395360002
],
[
-2.4752755519103075e-16,
4.042431750336,
7.000398139536
],
[
-9.741758409343961e-17,
1.5909498830400002,
4.0559689168199995
... | [
[
3.84969,
0,
2.357255268104787e-16
],
[
-3.44944794339676e-16,
5.633376,
3.44944794339676e-16
],
[
0,
0,
11.056356
]
] | [
38,
38,
38,
38,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.571955 | 0 | 0 | 55 | 55 | [
"Mn",
"O",
"Sr"
] |
mp-600216 | mp-600216 | U2Se3 | # generated using pymatgen
data_U2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98649000
_cell_length_b 10.99466800
_cell_length_c 11.06962300
_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_U2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98649000
_cell_length_b 10.99466800
_cell_length_c 11.06962300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9898674999999995,
8.971638093332,
5.3892791664190005
],
[
2.9898674999999995,
5.394489875528,
3.4346604851940006
],
[
0.9966224999999993,
10.891823875528,
2.1001510148060007
],
[
2.9898675,
0.102844124472,
8.969471985194001
],
[
0.9966224999999... | [
[
3.98649,
0,
2.441021109166466e-16
],
[
-6.7322924869439165e-16,
10.994668,
6.7322924869439165e-16
],
[
0,
0,
11.069623
]
] | [
92,
92,
92,
92,
92,
92,
92,
92,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.459531 | 0 | 0 | 62 | 62 | [
"Se",
"U"
] |
mp-861738 | mp-861738 | CaMgPb | # generated using pymatgen
data_CaMgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76715300
_cell_length_b 7.96810900
_cell_length_c 8.94531300
_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_CaMgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76715300
_cell_length_b 7.96810900
_cell_length_c 8.94531300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.57536475,
7.813535653509,
1.6492026312450008
],
[
3.57536475,
3.829481153509,
2.8234538687550006
],
[
1.1917882499999999,
4.1386278464910005,
6.121859131245
],
[
1.19178825,
0.154573346491,
7.296110368755
],
[
1.1917882499999999,
5.12762156... | [
[
4.767153,
0,
2.9190393312478514e-16
],
[
-4.879059591053608e-16,
7.968109,
4.879059591053608e-16
],
[
0,
0,
8.945313
]
] | [
20,
20,
20,
20,
12,
12,
12,
12,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.433652 | 0 | 0 | 62 | 62 | [
"Ca",
"Mg",
"Pb"
] |
mp-1226559 | mp-1226559 | Co3Ni | # generated using pymatgen
data_Co3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50436860
_cell_length_b 2.50436860
_cell_length_c 8.11916600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001582
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50436860
_cell_length_b 2.50436860
_cell_length_c 8.11916600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2521840005786598,
0.7229490003036775,
4.059583000000001
],
[
0,
0,
6.06448925621
],
[
0,
0,
2.05467674379
],
[
1.2521840005786598,
0.7229490003036775,
8.119166
]
] | [
[
2.5043680011573195,
0,
7.094297162290857e-16
],
[
-1.2521840005786602,
2.168847000911033,
1.533483494937569e-16
],
[
0,
0,
8.119166
]
] | [
27,
27,
27,
28
] | [
1,
1,
1
] | -0.002511 | 0 | 0.023278 | 187 | 187 | [
"Co",
"Ni"
] |
mp-7497 | mp-7497 | ThSi2 | # generated using pymatgen
data_ThSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12467893
_cell_length_b 4.12467893
_cell_length_c 4.16838200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001486
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12467893
_cell_length_b 4.12467893
_cell_length_c 4.16838200
_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
],
[
-2.266586179322773e-16,
2.3813846688495786,
2.0841910000000006
],
[
2.062339001780347,
1.1906923344247888,
2.084191000000001
]
] | [
[
4.124678003560693,
0,
1.168426183472306e-15
],
[
-2.062339001780347,
3.572077003274367,
2.5256374245675146e-16
],
[
0,
0,
4.168382
]
] | [
90,
14,
14
] | [
1,
1,
1
] | -0.572593 | 0 | 0 | 191 | 191 | [
"Th",
"Si"
] |
mp-23003 | mp-23003 | Ce2BiO2 | # generated using pymatgen
data_Ce2BiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11814555
_cell_length_b 7.11814555
_cell_length_c 7.11814555
_cell_angle_alpha 147.08534324
_cell_angle_beta 147.08534324
_cell_angle_gamma 47.23743422
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce2BiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03315800
_cell_length_b 4.03315800
_cell_length_c 13.04374399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3247727447252284,
2.5373191582822328,
0.7516739478319922
],
[
1.2056231306483138,
1.3158493336619572,
4.081274800791236
],
[
0,
0,
0
],
[
2.8165607275172957,
0.9632921229860473,
2.4164743742726853
],
[
0.7138351478562457,
2.889876368958142,... | [
[
3.8679235173478212,
0,
-1.142598400766243
],
[
-0.33752764197427954,
3.853168491944189,
-1.1425984006105305
],
[
0,
0,
7.11814555
]
] | [
58,
58,
83,
8,
8
] | [
1,
1,
1
] | -2.871467 | 0 | 0 | 139 | 139 | [
"Bi",
"Ce",
"O"
] |
mp-983587 | mp-983587 | Ac2NiGe | # generated using pymatgen
data_Ac2NiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38514847
_cell_length_b 5.38514847
_cell_length_c 5.38514847
_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_Ac2NiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.61575000
_cell_length_b 7.61575000
_cell_length_c 7.61575000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5545584593903006,
1.0992388283857937,
2.692574235000001
],
[
4.663675378170902,
3.2977164851573812,
8.077722705000001
],
[
0,
0,
0
],
[
3.109116918780602,
2.1984776567715874,
5.385148470000001
]
] | [
[
4.663675378170901,
0,
2.6925742350000004
],
[
1.5545584593903006,
4.396955313543175,
2.6925742350000004
],
[
0,
0,
5.38514847
]
] | [
89,
89,
28,
32
] | [
1,
1,
1
] | -0.338385 | 0 | 0 | 225 | 225 | [
"Ac",
"Ni",
"Ge"
] |
mp-1215390 | mp-1215390 | Zr4Br4O | # generated using pymatgen
data_Zr4Br4O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.71743879
_cell_length_b 19.71743879
_cell_length_c 19.71743841
_cell_angle_alpha 10.51248496
_cell_angle_beta 10.51248496
_cell_angle_gamma 10.51248617
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zr4Br4O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61263378
_cell_length_b 3.61263378
_cell_length_c 58.82043115
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.82612710409232,
2.802087833329483,
6.6926773253419585
],
[
2.127144633357423,
1.23503711533183,
16.31297496578966
],
[
3.2461110332468173,
1.884717918884613,
4.149894528910742
],
[
0.5604894356589518,
0.32542463024604457,
13.624960485180662
],
[
... | [
[
3.5974422906488144,
0,
0.33095339071793056
],
[
1.7834973577733721,
3.1242164152574308,
0.3309533907179306
],
[
0,
0,
19.71743841
]
] | [
40,
40,
40,
40,
35,
35,
35,
35,
8
] | [
1,
1,
1
] | -1.759242 | 0.0056 | 0 | 160 | 160 | [
"Br",
"O",
"Zr"
] |
mp-1209801 | mp-1209801 | Pr3Ge5 | # generated using pymatgen
data_Pr3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.50345313
_cell_length_b 9.52897333
_cell_length_c 7.71891657
_cell_angle_alpha 82.95064215
_cell_angle_beta 55.29515719
_cell_angle_gamma 41.75420065
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00892200
_cell_length_b 14.22039200
_cell_length_c 18.08585600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.832479550334629,
2.7159953284253655,
9.564000160605374
],
[
6.572369035945412,
2.7159953284253664,
3.7541687360631513
],
[
3.8926230864156324,
6.271093327338108,
7.628325167612082
],
[
7.512225501291624,
6.271093327338108,
5.689843728898731
],
[
... | [
[
5.702424292594844,
0,
1.8945977850434614
],
[
2.8512121477246373,
7.110195997825484,
0.9472988923640185
],
[
0,
0,
9.52897332670209
]
] | [
59,
59,
59,
59,
59,
59,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.732244 | 0 | 0.001629 | 43 | 43 | [
"Ge",
"Pr"
] |
mp-541131 | mp-541131 | Ce2Sn5 | # generated using pymatgen
data_Ce2Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.53071534
_cell_length_b 17.53071534
_cell_length_c 4.66437700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 164.80284310
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce2Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63623600
_cell_length_b 34.75354999
_cell_length_c 4.66437700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9835294251709656,
2.3978824162511345e-31,
14.868675590767777
],
[
2.611994957670888,
4.664377,
2.048981929669779
],
[
1.3658771615438723,
4.2573015319860496e-32,
10.23871093320639
],
[
3.2296472212979794,
4.2573015319860496e-32,
6.678946587231166
],
... | [
[
4.595524382841852,
0,
-0.6130578195624445
],
[
1.7857887782194786e-15,
4.664377,
2.856107181533267e-16
],
[
0,
0,
17.53071534
]
] | [
58,
58,
58,
58,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.55672 | 0 | 0.016433 | 65 | 65 | [
"Ce",
"Sn"
] |
mp-10993 | mp-10993 | ErCuAs2 | # generated using pymatgen
data_ErCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88553500
_cell_length_b 3.88553500
_cell_length_c 9.82797700
_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_ErCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88553500
_cell_length_b 3.88553500
_cell_length_c 9.82797700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.1896020001812527e-16,
1.9427675,
7.495257519165
],
[
1.9427675,
0,
2.3327194808350002
],
[
1.9427674999999998,
1.9427675,
4.9139885
],
[
0,
0,
4.9139885
],
[
0,
0,
0
],
[
1.9427674999999998,
1.9427675,
2.379204000362505... | [
[
3.885535,
0,
2.3792040003625053e-16
],
[
-2.3792040003625053e-16,
3.885535,
2.3792040003625053e-16
],
[
0,
0,
9.827977
]
] | [
68,
68,
29,
29,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.800963 | 0 | 0 | 129 | 129 | [
"As",
"Cu",
"Er"
] |
mp-753691 | mp-753691 | Y2Bi2O7 | # generated using pymatgen
data_Y2Bi2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05511374
_cell_length_b 6.05511374
_cell_length_c 5.88119377
_cell_angle_alpha 84.21392885
_cell_angle_beta 84.21392885
_cell_angle_gamma 106.12625903
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Y2Bi2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27745600
_cell_length_b 9.67968201
_cell_length_c 5.88119377
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.65776363
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.5428758848605079,
3.991142349184058,
0.6976461392971466
],
[
-0.24111475255624862,
1.7726396157522235,
3.6756297531518696
],
[
2.967337592678381,
4.271688672545367,
2.8815893427325956
],
[
2.0999023082414148,
1.492093292390915,
0.8987773260366445
],... | [
[
5.851230538336552,
0,
-0.5929092236797764
],
[
-0.7839906374167566,
5.763781964936282,
-1.6818378475509834
],
[
0,
0,
6.05511374
]
] | [
39,
39,
83,
83,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.522673 | 0.0803 | 0.078526 | 12 | 12 | [
"Bi",
"O",
"Y"
] |
mp-1209892 | mp-1209892 | Nd(FeAs3)4 | # generated using pymatgen
data_Nd(FeAs3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24225868
_cell_length_b 7.24225868
_cell_length_c 7.24225868
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Nd(FeAs3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36264000
_cell_length_b 8.36264000
_cell_length_c 8.36264000
_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
],
[
3.414033483152323,
1.2529314043206798e-16,
-1.2070431138684987
],
[
8.62565823954719e-18,
1.4940078316308868e-17,
3.62112934
],
[
5.121050224728484,
2.956639725125143,
-3.6211293408027485
],
[
1.7070167415761612,
2.95663972512514... | [
[
6.828066966304646,
0,
-2.414086227736998
],
[
-3.4140334831523234,
5.913279450250286,
-2.4140862261315013
],
[
0,
0,
7.24225868
]
] | [
60,
26,
26,
26,
26,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.373239 | 0 | 0 | 204 | 204 | [
"As",
"Fe",
"Nd"
] |
mp-37436 | mp-37436 | Li7SbO6 | # generated using pymatgen
data_Li7SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42292200
_cell_length_b 5.47258034
_cell_length_c 5.89679951
_cell_angle_alpha 63.57776409
_cell_angle_beta 64.33871241
_cell_angle_gamma 60.97611132
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li7SbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42292200
_cell_length_b 5.47258034
_cell_length_c 5.89679951
_cell_angle_alpha 63.57776409
_cell_angle_beta 64.33871241
_cell_angle_gamma 60.97611132
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8250573372591452,
3.379377255764498,
5.706767694348269
],
[
2.5827204802579424,
0.657466818746294,
5.1159374062356875
],
[
2.31623338984105,
1.5794104135993026,
7.5150292008114645
],
[
4.185926847926029,
2.928096255769908,
3.3279426753128583
],
[
... | [
[
4.888058234023115,
0,
2.3483972659843606
],
[
1.7757301215491617,
4.5678988601999135,
2.4352039167514996
],
[
0,
0,
5.89679951
]
] | [
3,
3,
3,
3,
3,
3,
3,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.160187 | 3.4428 | 0.008746 | 1 | 1 | [
"Li",
"O",
"Sb"
] |
mp-758518 | mp-758518 | V2(OF)3 | # generated using pymatgen
data_V2(OF)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28290000
_cell_length_b 5.41681900
_cell_length_c 7.37414858
_cell_angle_alpha 87.64226765
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2(OF)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41681900
_cell_length_b 5.28290000
_cell_length_c 7.37414858
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.35773235
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5014108868,
2.5228801229830724,
1.8795491023075046
],
[
2.5014108868,
2.8893532705242393,
5.271759236790338
],
[
5.1956423407,
5.170966853291543,
1.5026449536022994
],
[
5.1956423407,
0.241266540215769,
5.648663385495544
],
[
4.2321047755,
... | [
[
5.2829,
0,
3.234843287607776e-16
],
[
-3.314037150798573e-16,
5.412233393507312,
-0.2228402409021569
],
[
0,
0,
7.37414858
]
] | [
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.595651 | 0 | 0.069075 | 3 | 3 | [
"F",
"O",
"V"
] |
mp-23212 | mp-23212 | CuBr | # generated using pymatgen
data_CuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93163200
_cell_length_b 6.93163200
_cell_length_c 6.93163200
_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_CuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93163200
_cell_length_b 6.93163200
_cell_length_c 6.93163200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu... | [
[
4.358464637328,
4.358464637328,
4.358464637328
],
[
6.038983362672,
2.573167362672,
0.8926486373280005
],
[
0.8926486373279996,
6.038983362672,
2.5731673626720006
],
[
2.573167362672,
0.8926486373279999,
6.038983362672
],
[
2.573167362672,
2.... | [
[
6.931632,
0,
4.244400470833683e-16
],
[
-4.244400470833683e-16,
6.931632,
4.244400470833683e-16
],
[
0,
0,
6.931632
]
] | [
29,
29,
29,
29,
29,
29,
29,
29,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.456124 | 0.1702 | 0.061495 | 205 | 205 | [
"Br",
"Cu"
] |
mp-1207202 | mp-1207202 | La(PPd)2 | # generated using pymatgen
data_La(PPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82775470
_cell_length_b 5.82775470
_cell_length_c 5.82775470
_cell_angle_alpha 137.56680791
_cell_angle_beta 137.56680791
_cell_angle_gamma 61.56710424
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_La(PPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21806600
_cell_length_b 4.21806600
_cell_length_c 10.01332801
_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
],
[
1.2909418899733425,
1.502655792598909,
3.3253896352188987
],
[
2.0486221879792192,
2.3845953265000897,
-0.5506256182825924
],
[
2.80097168747689,
0.9718127797747498,
1.3873820083863675
],
[
0.538592390475672,
2.9154383393242496,
... | [
[
3.9321613359774985,
0,
-1.5264953416954175
],
[
-0.592597258024937,
3.887251119099,
-1.526495341368277
],
[
0,
0,
5.8277547
]
] | [
57,
15,
15,
46,
46
] | [
1,
1,
1
] | -1.005965 | 0 | 0 | 139 | 139 | [
"La",
"P",
"Pd"
] |
mp-11927 | mp-11927 | Pr2AlCo2 | # generated using pymatgen
data_Pr2AlCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66225045
_cell_length_b 5.66225045
_cell_length_c 5.66225045
_cell_angle_alpha 138.40048835
_cell_angle_beta 120.37462513
_cell_angle_gamma 75.31791577
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pr2AlCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02136400
_cell_length_b 5.63015800
_cell_length_c 8.96517000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6931952733347027,
1.4387810009830102,
1.4277271653207864
],
[
0.0028114273578608113,
3.3291362088240573,
0.007401229204104527
],
[
0,
0,
0
],
[
1.1030569867101137,
3.4823436925267877,
-2.7583951594816143
],
[
1.5929497139824496,
1.285573517... | [
[
3.759280406627225,
0,
-1.4279983338791564
],
[
-1.0632737059346615,
4.7679172098070675,
-2.799123721595953
],
[
0,
0,
5.66225045
]
] | [
59,
59,
13,
27,
27
] | [
1,
1,
1
] | -0.223824 | 0 | 0.04802 | 71 | 71 | [
"Al",
"Co",
"Pr"
] |
mp-675930 | mp-675930 | In3AsSe3 | # generated using pymatgen
data_In3AsSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24630300
_cell_length_b 6.13005500
_cell_length_c 17.09165300
_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_In3AsSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24630300
_cell_length_b 6.13005500
_cell_length_c 17.09165300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.1231515,
3.01739697265,
15.962219478107002
],
[
-3.7244108307431746e-16,
6.08242447265,
1.1294335218930005
],
[
-3.744368594958187e-16,
6.115017975084999,
5.226695854012001
],
[
2.1231515,
3.0065712955199997,
7.465070005851001
],
[
-3.717782015... | [
[
4.246303,
0,
2.600110688579902e-16
],
[
-3.7535761171736137e-16,
6.130055,
3.7535761171736137e-16
],
[
0,
0,
17.091653
]
] | [
49,
49,
49,
49,
49,
49,
33,
33,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.620232 | 0.0998 | 0.019141 | 31 | 31 | [
"As",
"In",
"Se"
] |
mp-1078540 | mp-1078540 | Ni6Ge2B | # generated using pymatgen
data_Ni6Ge2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20211152
_cell_length_b 6.20211152
_cell_length_c 2.95628600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999493
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ni6Ge2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20211152
_cell_length_b 6.20211152
_cell_length_c 2.95628600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9562860000000004,
1.263152649902413,
-0.7292815969648125
],
[
1.5727889459740323e-15,
4.108033757928505,
2.3717739112968053
],
[
2.956286,
7.440652042117038e-17,
1.45856297038144
],
[
1.4781430000000013,
3.3274929491425156,
-1.9211291462099107
],
[... | [
[
2.956286,
0,
1.810203093632066e-16
],
[
2.0563956157123328e-15,
5.371186407830916,
-3.1010562352865674
],
[
0,
0,
6.20211152
]
] | [
28,
28,
28,
28,
28,
28,
32,
32,
5
] | [
1,
1,
1
] | -0.310129 | 0 | 0 | 189 | 189 | [
"B",
"Ge",
"Ni"
] |
mp-1103519 | mp-1103519 | KCuO | # generated using pymatgen
data_KCuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19562321
_cell_length_b 7.19562321
_cell_length_c 7.19562321
_cell_angle_alpha 98.57753057
_cell_angle_beta 98.57753057
_cell_angle_gamma 134.56394478
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KCuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.38664800
_cell_length_b 9.38664800
_cell_length_c 5.55784600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KC... | [
[
4.320253193617633,
1.2524968443239977,
7.646578784855449
],
[
5.916158685427349,
5.384865608639361,
3.8348131481807544
],
[
4.337140376260969,
5.384865608639362,
7.653649090353918
],
[
0.8063963378643298,
1.2524968443239977,
1.695463939678922
],
[
... | [
[
5.1266495320367405,
0,
2.1464195147666456
],
[
2.5633247645483994,
6.637362452963358,
1.0732097567678756
],
[
0,
0,
7.19562321
]
] | [
19,
19,
19,
19,
29,
29,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.223753 | 1.3403 | 0.001044 | 119 | 119 | [
"Cu",
"K",
"O"
] |
mp-1226641 | mp-1226641 | Co(BRh2)3 | # generated using pymatgen
data_Co(BRh2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49202817
_cell_length_b 7.49202817
_cell_length_c 4.75226857
_cell_angle_alpha 89.87718751
_cell_angle_beta 89.87718751
_cell_angle_gamma 60.11396430
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Co(BRh2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.96911601
_cell_length_b 7.50493000
_cell_length_c 4.75226857
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.14189323
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.028964594153913385,
5.895989570659418,
7.508640001757824
],
[
0.026082257643974087,
3.572249707217103,
8.853336003234057
],
[
1.2364764847012804,
5.272491400140614,
9.113927887065023
],
[
1.238852864675427,
2.4452163213306743,
7.515090605337715
],
... | [
[
4.7522576528161755,
0,
0.010186395826501424
],
[
0.008057205940557224,
6.495719902056598,
3.733101141883486
],
[
0,
0,
7.492028169999999
]
] | [
27,
27,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.223956 | 0 | 0.016993 | 8 | 8 | [
"B",
"Co",
"Rh"
] |
mp-11279 | mp-11279 | TiBe | # generated using pymatgen
data_TiBe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93070700
_cell_length_b 2.93070700
_cell_length_c 2.93070700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | # generated using pymatgen
data_TiBe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93070700
_cell_length_b 2.93070700
_cell_length_c 2.93070700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | [
[
1.4653535,
1.4653535,
1.4653535000000002
],
[
0,
0,
0
]
] | [
[
2.930707,
0,
1.794540473394371e-16
],
[
-1.794540473394371e-16,
2.930707,
1.794540473394371e-16
],
[
0,
0,
2.930707
]
] | [
22,
4
] | [
1,
1,
1
] | -0.140298 | 0 | 0.005039 | 221 | 221 | [
"Ti",
"Be"
] |
mp-865677 | mp-865677 | ThSnPd2 | # generated using pymatgen
data_ThSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95033154
_cell_length_b 4.95033154
_cell_length_c 4.95033154
_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_ThSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00082600
_cell_length_b 7.00082600
_cell_length_c 7.00082600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.858075247196894,
2.0209643884343422,
4.9503315400000005
],
[
0,
0,
0
],
[
1.4290376235984468,
1.0104821942171718,
2.4751657700000003
],
[
4.28711287079534,
3.0314465826515127,
7.425497309999999
]
] | [
[
4.28711287079534,
0,
2.47516577
],
[
1.4290376235984459,
4.041928776868684,
2.47516577
],
[
0,
0,
4.950331539999999
]
] | [
90,
50,
46,
46
] | [
1,
1,
1
] | -0.795549 | 0 | 0 | 225 | 225 | [
"Th",
"Sn",
"Pd"
] |
mp-865436 | mp-865436 | Gd2IrRh | # generated using pymatgen
data_Gd2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88650808
_cell_length_b 4.88650808
_cell_length_c 4.88650808
_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_Gd2IrRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91056600
_cell_length_b 6.91056600
_cell_length_c 6.91056600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.231840133077922,
2.992362854996779,
7.32976212
],
[
1.4106133776926404,
0.9974542849989269,
2.4432540400000007
],
[
2.8212267553852812,
1.9949085699978524,
4.88650808
],
[
0,
0,
0
]
] | [
[
4.231840133077921,
0,
2.4432540400000002
],
[
1.4106133776926402,
3.9898171399957056,
2.44325404
],
[
0,
0,
4.886508079999999
]
] | [
64,
64,
77,
45
] | [
1,
1,
1
] | -0.790416 | 0 | 0 | 225 | 225 | [
"Gd",
"Ir",
"Rh"
] |
mp-2031 | mp-2031 | Be2Cu | # generated using pymatgen
data_Be2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23427279
_cell_length_b 4.23427279
_cell_length_c 4.23427279
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_Be2Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98816601
_cell_length_b 5.98816601
_cell_length_c 5.98816601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
2.444658535128807,
3.025110598781516,
6.3514091850000005
],
[
4.2781524364754135,
3.025110598781516,
5.292840987500001
],
[
4.278152436475413,
3.025110598781516,
7.4099773825
],
[
3.6669878026932112,
1.2964759709063642,
6.3514091850000005
],
[
2.... | [
[
3.6669878026932117,
0,
2.1171363950000006
],
[
1.2223292675644033,
3.4572692557503037,
2.1171363950000006
],
[
0,
0,
4.2342727899999995
]
] | [
4,
4,
4,
4,
29,
29
] | [
1,
1,
1
] | -0.140374 | 0 | 0 | 227 | 227 | [
"Be",
"Cu"
] |
mp-863678 | mp-863678 | KZn4(SbO4)3 | # generated using pymatgen
data_KZn4(SbO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84340613
_cell_length_b 6.84340613
_cell_length_c 6.84340698
_cell_angle_alpha 107.75692554
_cell_angle_beta 107.75692554
_cell_angle_gamma 107.75692883
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_KZn4(SbO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.05577422
_cell_length_b 11.05577422
_cell_length_c 7.40266615
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
1.844552595929885,
2.9534923601285152,
1.346133805883222
],
[
5.319944690935452,
2.115084686080228,
0.5597901001012001
],
[
0.40080532928576595,
5.708517276848403,
-0.5839039514723874
],
[
0.9546877958477905,
2.8650900449745356,
4.895773533567278
],
... | [
[
6.517379026286743,
0,
-2.087098006285107
],
[
-2.8598674196848,
5.856397161575343,
-2.087098006285107
],
[
0,
0,
6.84340698
]
] | [
19,
30,
30,
30,
30,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.921373 | 2.1347 | 0 | 146 | 146 | [
"K",
"O",
"Sb",
"Zn"
] |
mp-1176732 | mp-1176732 | LiCuS | # generated using pymatgen
data_LiCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99701072
_cell_length_b 6.98023737
_cell_length_c 6.06425988
_cell_angle_alpha 64.42967935
_cell_angle_beta 64.14411161
_cell_angle_gamma 51.42620904
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54877800
_cell_length_b 8.60345200
_cell_length_c 11.03690399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.66866582207345,
3.397158554215602,
-1.402889777773431
],
[
4.3600570726456995,
2.06847225574033,
2.087228907733031
],
[
1.506375944638508,
1.9175866396854795,
3.1482331651738624
],
[
3.197767195210757,
0.5889003412102101,
-0.3418855193196756
],
[
... | [
[
5.470303384500475,
0,
-2.6174469902868576
],
[
-1.2952616177885177,
5.31474519390108,
-2.617446992312709
],
[
0,
0,
6.98023737
]
] | [
3,
3,
3,
3,
29,
29,
29,
29,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.903504 | 1.5798 | 0.005551 | 70 | 70 | [
"Cu",
"Li",
"S"
] |
mp-1216387 | mp-1216387 | VCu(PS3)2 | # generated using pymatgen
data_VCu(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99374400
_cell_length_b 6.01412795
_cell_length_c 7.16583431
_cell_angle_alpha 82.58426834
_cell_angle_beta 106.03387656
_cell_angle_gamma 119.27010768
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_VCu(PS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99374400
_cell_length_b 6.01412795
_cell_length_c 7.16583431
_cell_angle_alpha 82.58426834
_cell_angle_beta 106.03387656
_cell_angle_gamma 119.27010768
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.997252968661836,
1.8279117570995735,
7.936387653050658
],
[
5.3066773025604785,
3.493408337296913,
2.965357751200863
],
[
0.2956727138285416,
0.004537909106251298,
6.0935692447120156
],
[
8.297018432185348,
5.21859022605127,
3.4733917440613093
],
[... | [
[
5.760578699053813,
0,
1.6555060222009121
],
[
2.836413257807056,
5.246137695088178,
0.7762307093142243
],
[
0,
0,
7.16583431
]
] | [
23,
29,
15,
15,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.675451 | 0 | 0.055254 | 1 | 1 | [
"Cu",
"P",
"S",
"V"
] |
mp-1104817 | mp-1104817 | Rb3Na(WO4)2 | # generated using pymatgen
data_Rb3Na(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35799389
_cell_length_b 6.35822269
_cell_length_c 8.02292701
_cell_angle_alpha 89.99999821
_cell_angle_beta 90.00444490
_cell_angle_gamma 120.00117881
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Rb3Na(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35810829
_cell_length_b 6.35810829
_cell_length_c 8.02292701
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
4.011463505
],
[
3.178756982577616,
1.8351541710038335,
1.3524410560750946
],
[
6.357842437917816,
3.6708773279935074,
6.6694996953705274
],
[
0,
0,
0
],
[
3.1789212189589073,
1.8354386639967535,
5.805494461148369
],
[
6.357... | [
[
6.357994986724294,
0,
-0.0004930426993885179
],
[
3.178768670152427,
5.5063159919902604,
-0.0004932413391253494
],
[
0,
0,
8.02292701
]
] | [
37,
37,
37,
11,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.239097 | 4.6081 | 0.002554 | 164 | 164 | [
"Na",
"O",
"Rb",
"W"
] |
mp-1248625 | mp-1248625 | MgMn(SiO3)2 | # generated using pymatgen
data_MgMn(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47431510
_cell_length_b 6.88161282
_cell_length_c 6.88169865
_cell_angle_alpha 85.43523048
_cell_angle_beta 74.31265868
_cell_angle_gamma 74.31425770
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_MgMn(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.11198840
_cell_length_b 9.33683207
_cell_length_c 5.47431510
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.59253291
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.3825728494913605,
1.6010989222737655,
6.461224334401683
],
[
2.6665120345002458,
5.024226409270527,
2.448320720101274
],
[
5.545240723352159,
5.931557095470399,
2.321042049651088
],
[
1.5035820968361508,
0.6931454698163527,
6.58879649127512
],
[
... | [
[
5.270405118965457,
0,
1.480187723253613
],
[
1.7786862888875759,
6.625172952566384,
0.5476800513936212
],
[
0,
0,
6.88169865
]
] | [
12,
12,
25,
25,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.992132 | 3.3346 | 0.026166 | 15 | 15 | [
"Mg",
"Mn",
"O",
"Si"
] |
mp-1188237 | mp-1188237 | Tm3Ir | # generated using pymatgen
data_Tm3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27389000
_cell_length_b 7.20912500
_cell_length_c 9.11461300
_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_Tm3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27389000
_cell_length_b 7.20912500
_cell_length_c 9.11461300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
2.0617571012499996,
4.879561138375,
0.5679406506430005
],
[
1.0751878987499999,
1.274998638375,
3.989365849357
],
[
4.21213289875,
2.329563861625,
5.125247150643
],
[
5.198702101249999,
5.934126361625,
8.546672349357001
],
[
4.21213289875,
2.... | [
[
6.27389,
0,
3.8416496533512937e-16
],
[
-4.4143159279515814e-16,
7.209125,
4.4143159279515814e-16
],
[
0,
0,
9.114613
]
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.632015 | 0 | 0 | 62 | 62 | [
"Ir",
"Tm"
] |
mp-1224053 | mp-1224053 | In2CuAg(TeSe)2 | # generated using pymatgen
data_In2CuAg(TeSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21889509
_cell_length_b 6.18183569
_cell_length_c 7.64322990
_cell_angle_alpha 65.77086689
_cell_angle_beta 65.62069427
_cell_angle_gamma 89.15672337
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_In2CuAg(TeSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70391578
_cell_length_b 12.47615800
_cell_length_c 6.18183569
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.40459578
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
0.5567327087916971,
4.219165043364465,
1.3885849170398907
],
[
2.208327013040483,
2.749178472958814,
5.0545639153859305
],
[
4.423568564085907,
5.506972007196853,
2.5188349677867987
],
[
3.999071932457097,
1.4524225307433563,
1.4329128349836466
],
[
... | [
[
5.664786196774939,
0,
-2.474932290586128
],
[
-1.1943709570206902,
5.565285064098477,
-2.5051419745742938
],
[
0,
0,
7.606127146473218
]
] | [
49,
49,
29,
47,
52,
52,
34,
34
] | [
1,
1,
1
] | -0.558173 | 0.0679 | 0.024869 | 5 | 5 | [
"Ag",
"Cu",
"In",
"Se",
"Te"
] |
mp-23299 | mp-23299 | RbCl | # generated using pymatgen
data_RbCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99637900
_cell_length_b 3.99637900
_cell_length_c 3.99637900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb... | # generated using pymatgen
data_RbCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99637900
_cell_length_b 3.99637900
_cell_length_c 3.99637900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb... | [
[
0,
0,
0
],
[
1.9981894999999998,
1.9981895,
1.9981895000000003
]
] | [
[
3.996379,
0,
2.4470763752648504e-16
],
[
-2.4470763752648504e-16,
3.996379,
2.4470763752648504e-16
],
[
0,
0,
3.996379
]
] | [
37,
17
] | [
1,
1,
1
] | -2.183556 | 4.7979 | 0.061314 | 221 | 221 | [
"Rb",
"Cl"
] |
mp-4208 | mp-4208 | Ca2RuO4 | # generated using pymatgen
data_Ca2RuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84592590
_cell_length_b 6.84592590
_cell_length_c 5.33841800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.13362728
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2RuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33513200
_cell_length_b 12.60964600
_cell_length_c 5.33841800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.701908369887147,
5.338418,
4.022480056191609
],
[
0.7548128564712635,
2.669209,
1.784008889687762
],
[
4.158629596245553,
2.669209,
2.9830431020709787
],
[
3.2115340828296723,
5.338418,
0.7445719355671319
],
[
0,
0,
0
],
[
2.456... | [
[
4.913442452716815,
0,
-2.07887390824126
],
[
2.0438500056588206e-15,
5.338418,
3.2688382581053077e-16
],
[
0,
0,
6.8459259
]
] | [
20,
20,
20,
20,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.503245 | 0 | 0.031825 | 64 | 64 | [
"Ca",
"O",
"Ru"
] |
mp-23484 | mp-23484 | CsAuCl3 | # generated using pymatgen
data_CsAuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80710235
_cell_length_b 7.80710235
_cell_length_c 7.80710235
_cell_angle_alpha 121.74835719
_cell_angle_beta 121.74835719
_cell_angle_gamma 86.99752559
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CsAuCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59988800
_cell_length_b 7.59988800
_cell_length_c 11.32637600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.11392416566446473,
4.7331505949247905,
0.2044644331933272
],
[
4.463911151262028,
1.5777168649749294,
0.2044644335486239
],
[
2.2889176584632462,
3.1554337299498596,
4.108015608370976
],
[
0,
0,
0
],
[
1.35124422833251,
1.8627850590060602,
... | [
[
6.638904644060809,
0,
-3.699086741273727
],
[
-2.0610693271343177,
6.310867459899722,
-3.699086741984321
],
[
0,
0,
7.80710235
]
] | [
55,
55,
79,
79,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.414002 | 0.8609 | 0 | 139 | 139 | [
"Au",
"Cl",
"Cs"
] |
mp-636675 | mp-636675 | Ga2I3 | # generated using pymatgen
data_Ga2I3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81433100
_cell_length_b 7.75510700
_cell_length_c 13.70591350
_cell_angle_alpha 56.92721345
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ga2I3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75510700
_cell_length_b 8.81433100
_cell_length_c 13.70591350
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.07278655
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.4125942158308815,
3.550844429019,
4.9757079251155005
],
[
4.236743549223702,
1.1298826478970003,
8.727625460188648
],
[
7.392566031535041,
5.537048147897,
8.226026200477493
],
[
0.536157688911301,
0.8563210709810007,
10.81305411273282
],
[
7.21... | [
[
7.752873053839161,
0,
-0.18612896739527124
],
[
-5.397221122887644e-16,
8.814331,
5.397221122887644e-16
],
[
0,
0,
11.488563407839367
]
] | [
31,
31,
31,
31,
31,
31,
31,
31,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.658623 | 2.2526 | 0 | 14 | 14 | [
"Ga",
"I"
] |
mp-865757 | mp-865757 | YbGaRh2 | # generated using pymatgen
data_YbGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46838877
_cell_length_b 4.46838877
_cell_length_c 4.46838877
_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_YbGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31925600
_cell_length_b 6.31925600
_cell_length_c 6.31925600
_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
],
[
2.5798254592034002,
1.824212076480423,
4.468388769999999
],
[
1.2899127296017003,
0.9121060382402117,
2.2341943850000003
],
[
3.869738188805101,
2.7363181147206355,
6.702583155
]
] | [
[
3.869738188805101,
0,
2.2341943850000003
],
[
1.2899127296017003,
3.648424152960847,
2.2341943850000003
],
[
0,
0,
4.46838877
]
] | [
70,
31,
45,
45
] | [
1,
1,
1
] | -0.729674 | 0 | 0 | 225 | 225 | [
"Yb",
"Ga",
"Rh"
] |
mp-1274264 | mp-1274264 | Li2TiFeO4 | # generated using pymatgen
data_Li2TiFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26554128
_cell_length_b 5.97872437
_cell_length_c 6.00871162
_cell_angle_alpha 60.14539160
_cell_angle_beta 107.31456690
_cell_angle_gamma 89.93116519
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2TiFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.42260838
_cell_length_b 5.97872437
_cell_length_c 5.26554128
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.11140999
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.562826211945277,
2.5519226300169975,
9.067544066774223
],
[
4.100894906610618,
5.103875883350541,
10.55431705743159
],
[
2.2858103236034713,
1.2933502549209541,
7.544991095398334
],
[
1.8149299627497977,
3.810408239049491,
3.009196477800187
],
[
... | [
[
5.024822321699244,
0,
1.5738759820065424
],
[
-0.9238488656292092,
5.103886091122723,
2.9735492487516564
],
[
0,
0,
6.00694097661053
]
] | [
3,
3,
3,
3,
22,
22,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.567211 | 1.4748 | 0.039637 | 12 | 12 | [
"Fe",
"Li",
"O",
"Ti"
] |
mp-1094172 | mp-1094172 | La3Mg | # generated using pymatgen
data_La3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87942673
_cell_length_b 6.87942673
_cell_length_c 6.87942673
_cell_angle_alpha 148.73803366
_cell_angle_beta 125.73204504
_cell_angle_gamma 63.97273400
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70719400
_cell_length_b 6.27503800
_cell_length_c 11.66990400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.104045189541045,
4.700403291004038,
-2.9334207647389356
],
[
2.036910145057183,
4.012879355422539,
0.40076402805903605
],
[
0.7441696576824539,
1.4330121077898363,
2.659769303146953
],
[
-0.2648799136261448,
1.8282554699531077,
-0.9467164302645319
]
... | [
[
3.5700908633591912,
0,
-0.9988686475729843
],
[
-0.8007179911492487,
5.526719739401118,
-2.8618737746167118
],
[
0,
0,
6.87942673
]
] | [
57,
57,
57,
12
] | [
1,
1,
1
] | -0.014337 | 0 | 0.04073 | 44 | 44 | [
"La",
"Mg"
] |
mp-1030247 | mp-1030247 | Te6MoW3S2 | # generated using pymatgen
data_Te6MoW3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45142052
_cell_length_b 3.45142052
_cell_length_c 39.36777100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000997
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Te6MoW3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45142052
_cell_length_b 3.45142052
_cell_length_c 39.36777100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
26.395066893454
],
[
0,
0,
11.621169160345
],
[
1.7257099999415022,
0.9963393332025752,
37.542641768669
],
[
1.7257099999415022,
0.9963393332025752,
33.843685373279996
],
[
0,
0,
30.113431599945997
],
[
0,
0,
15.3407... | [
[
3.451419999883005,
0,
9.777077130728675e-16
],
[
-1.7257099999415024,
2.9890179996077255,
2.1133855461647467e-16
],
[
0,
0,
39.367771
]
] | [
52,
52,
52,
52,
52,
52,
42,
74,
74,
74,
16,
16
] | [
1,
1,
1
] | -0.545459 | 0.0958 | 0.075814 | 156 | 156 | [
"Mo",
"S",
"Te",
"W"
] |
mp-1113058 | mp-1113058 | Cs2KErCl6 | # generated using pymatgen
data_Cs2KErCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99257644
_cell_length_b 7.99257644
_cell_length_c 7.99257644
_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_Cs2KErCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.30321000
_cell_length_b 11.30321000
_cell_length_c 11.30321000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.3072580795763327,
1.6314778340158722,
3.9962882200000016
],
[
6.921774238728991,
4.894433502047621,
11.98886466
],
[
4.614516159152661,
3.262955668031746,
7.992576440000001
],
[
0,
0,
0
],
[
3.375984636552246,
5.014503744719852,
5.84737... | [
[
6.9217742387289904,
0,
3.9962882200000007
],
[
2.30725807957633,
6.525911336063495,
3.9962882200000003
],
[
0,
0,
7.992576439999999
]
] | [
55,
55,
19,
68,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.523362 | 5.2513 | 0 | 225 | 225 | [
"Cl",
"Cs",
"Er",
"K"
] |
mp-23152 | mp-23152 | Bi | # generated using pymatgen
data_Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79764780
_cell_length_b 4.79764780
_cell_length_c 4.79764744
_cell_angle_alpha 57.42314694
_cell_angle_beta 57.42314694
_cell_angle_gamma 57.42314145
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi
_... | # generated using pymatgen
data_Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60958612
_cell_length_b 4.60958612
_cell_length_c 11.97547309
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi... | [
[
3.9993686620772433,
2.7751578373294734,
7.091448635835445
],
[
1.4584042451877126,
1.011985218918307,
2.1350948510956087
]
] | [
[
4.042833806534817,
0,
2.2144480234655264
],
[
1.41493910073014,
3.7871430562477806,
2.2144480234655264
],
[
0,
0,
4.79764744
]
] | [
83,
83
] | [
1,
1,
1
] | 0 | 0 | 0 | 166 | 166 | [
"Bi"
] |
mp-567191 | mp-567191 | CaAlSi | # generated using pymatgen
data_CaAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20654180
_cell_length_b 4.20654180
_cell_length_c 21.78218000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999681
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20654180
_cell_length_b 4.20654180
_cell_length_c 21.78218000
_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,
6.55591340768
],
[
0,
0,
15.22626659232
],
[
0,
0,
19.6307540814
],
[
0,
0,
2.151425918600003
],
[
0,
0,
10.89109
],
[
2.103271001413061,
1.2143240007767535,
8.973474001520001
],
[
2.103271001413061,
1.21... | [
[
4.206542002826122,
0,
1.1916163670800717e-15
],
[
-2.103271001413061,
3.6429720023302594,
2.575763975424773e-16
],
[
0,
0,
21.78218
]
] | [
20,
20,
20,
20,
20,
13,
13,
13,
13,
13,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.362589 | 0 | 0.0028 | 187 | 187 | [
"Ca",
"Al",
"Si"
] |
mp-15617 | mp-15617 | Cr5B3 | # generated using pymatgen
data_Cr5B3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29318578
_cell_length_b 6.29318578
_cell_length_c 6.29318578
_cell_angle_alpha 128.77687806
_cell_angle_beta 128.77687806
_cell_angle_gamma 75.36985222
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cr5B3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44068200
_cell_length_b 5.44068200
_cell_length_c 9.96065800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
2.7581714121365373,
2.507491488832933,
1.6146265714955876
],
[
3.8614964127305482,
3.9016622763149518,
-2.3769342246069325
],
[
1.8893586645056082,
2.387409562650727,
-2.3518311443051023
],
[
0,
0,
0
],
[
-0.08277908371933212,
0.8731568489865... | [
[
4.906109546935836,
0,
-2.351831144926594
],
[
-1.1273922179246194,
4.774819125301453,
-2.35183114368361
],
[
0,
0,
6.29318578
]
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.415652 | 0 | 0 | 140 | 140 | [
"Cr",
"B"
] |
mp-1105069 | mp-1105069 | La2Sn5 | # generated using pymatgen
data_La2Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.98140624
_cell_length_b 17.98140624
_cell_length_c 4.74317000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 164.96114639
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La2Sn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70617800
_cell_length_b 35.65355200
_cell_length_c 4.74317000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.386671581817993,
4.74317,
10.505290568312496
],
[
3.279035865290877,
1.9383887791178289e-31,
6.860254179431635
],
[
2.0162994703904404,
4.74317,
15.27529091020659
],
[
2.649407976718429,
1.9383887791178289e-31,
2.0902538375375412
],
[
1.0320544... | [
[
4.665707447108868,
0,
-0.6158614922558672
],
[
1.8159552195689338e-15,
4.74317,
2.904353979155876e-16
],
[
0,
0,
17.98140624
]
] | [
57,
57,
57,
57,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.603826 | 0 | 0.025404 | 65 | 65 | [
"La",
"Sn"
] |
mp-6332 | mp-6332 | Li2TiSiO5 | # generated using pymatgen
data_Li2TiSiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47663200
_cell_length_b 6.47663200
_cell_length_c 4.49141300
_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_Li2TiSiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47663200
_cell_length_b 6.47663200
_cell_length_c 4.49141300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.2457064999999994,
4.857474,
1.6191580000000003
],
[
2.2457065,
1.619158,
4.857474
],
[
2.2457065,
1.619158,
1.619158
],
[
2.2457064999999994,
4.857474,
4.857474
],
[
4.073069318941,
3.2383159999999998,
4.476932314087022e-16
],
[
... | [
[
4.491413,
0,
2.750197277049405e-16
],
[
-3.9657933240276604e-16,
6.476632,
3.9657933240276604e-16
],
[
0,
0,
6.476632
]
] | [
3,
3,
3,
3,
22,
22,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.102776 | 3.3863 | 0 | 129 | 129 | [
"Li",
"O",
"Si",
"Ti"
] |
mp-5951 | mp-5951 | CeMnNi4 | # generated using pymatgen
data_CeMnNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90315337
_cell_length_b 4.90315337
_cell_length_c 4.90315337
_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_CeMnNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93410599
_cell_length_b 6.93410599
_cell_length_c 6.93410599
_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
],
[
4.246255377071281,
3.002555971776944,
7.354730054999999
],
[
2.830834087210603,
3.4885136506970986,
4.903153369999999
],
[
2.1299457592527586,
1.5061020924831274,
3.6891791755450147
],
[
2.1299457592527586,
1.5061020924831274,
... | [
[
4.246255377071281,
0,
2.4515766849999996
],
[
1.4154184590237604,
4.003407962369257,
2.451576685
],
[
0,
0,
4.903153369999999
]
] | [
58,
25,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.269741 | 0 | 0.033986 | 216 | 216 | [
"Ce",
"Mn",
"Ni"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.