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-2387 | mp-2387 | Th2Zn | # generated using pymatgen
data_Th2Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07519194
_cell_length_b 6.07519194
_cell_length_c 6.07519194
_cell_angle_alpha 102.14303444
_cell_angle_beta 102.14303444
_cell_angle_gamma 125.40091439
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Th2Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63469200
_cell_length_b 7.63469200
_cell_length_c 5.57268200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
6.190004538301782,
4.406814033532816,
6.232432998783594
],
[
2.9308471284286215,
2.699271241676017,
6.471860417402697
],
[
1.2379979364537312,
0.9917284498192186,
3.676561842232649
],
[
4.497155346326891,
2.6992712416760174,
3.437134423613547
],
[
... | [
[
4.9520016500207715,
0,
2.555868600772341
],
[
2.4760008247347414,
5.398542483352035,
1.2779343002439028
],
[
0,
0,
6.07519194
]
] | [
90,
90,
90,
90,
30,
30
] | [
1,
1,
1
] | -0.156795 | 0 | 0 | 140 | 140 | [
"Th",
"Zn"
] |
mp-1205673 | mp-1205673 | Nd(PPt)2 | # generated using pymatgen
data_Nd(PPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.13221876
_cell_length_b 10.13221876
_cell_length_c 10.13221876
_cell_angle_alpha 155.49628028
_cell_angle_beta 155.49628028
_cell_angle_gamma 34.92834843
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Nd(PPt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30030400
_cell_length_b 4.30030400
_cell_length_c 19.33034400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.5010357883418108,
1.573569820486733,
6.912269524428174
],
[
2.5031571455113824,
2.624116340666141,
1.3948194266690572
],
[
0.2784035263049448,
0.29185672341263713,
1.2820481865371687
],
[
3.7257894075482483,
3.905829437740238,
7.025040764560064
],
... | [
[
4.202361213995475,
0,
-0.9125649049706304
],
[
-0.19816828014228247,
4.197686161152875,
-0.9125649039321369
],
[
0,
0,
10.13221876
]
] | [
60,
60,
15,
15,
15,
15,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.967015 | 0 | 0 | 139 | 139 | [
"Nd",
"P",
"Pt"
] |
mp-767395 | mp-767395 | Li3CuSbO5 | # generated using pymatgen
data_Li3CuSbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20225880
_cell_length_b 5.46285944
_cell_length_c 7.83672873
_cell_angle_alpha 104.80175027
_cell_angle_beta 102.88894879
_cell_angle_gamma 103.74834550
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li3CuSbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20225880
_cell_length_b 5.46285944
_cell_length_c 7.83672873
_cell_angle_alpha 104.80175027
_cell_angle_beta 102.88894879
_cell_angle_gamma 103.74834550
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
-0.3311750104145998,
4.4719469005694705,
1.4396856224080357
],
[
1.6284185888600795,
1.4936657538442242,
5.462051689539449
],
[
1.7191390310341035,
2.4510625028101365,
2.5992024635170545
],
[
1.29882355521732,
0.5367205195605108,
0.3001660990106625
],
... | [
[
5.071183917826052,
0,
-1.1604267722522839
],
[
-1.65120596748975,
5.01682980221819,
-1.3956256122967805
],
[
0,
0,
7.83672873
]
] | [
3,
3,
3,
3,
3,
3,
29,
29,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.938577 | 0.429 | 0.020956 | 1 | 1 | [
"Cu",
"Li",
"O",
"Sb"
] |
mp-569807 | mp-569807 | RbTiBr3 | # generated using pymatgen
data_RbTiBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84374661
_cell_length_b 7.84374661
_cell_length_c 5.90817600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000514
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbTiBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84374661
_cell_length_b 7.84374661
_cell_length_c 5.90817600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.431132000000001,
2.264294491092364,
3.9218735081296914
],
[
1.4770440000000011,
4.5285889821847265,
4.0625938170270813e-7
],
[
0,
0,
0
],
[
2.954088,
0,
1.8088572067998032e-16
],
[
4.431132000000001,
2.232671354229767,
2.002927817729281... | [
[
5.908176,
0,
3.6177144135996065e-16
],
[
2.600702104124684e-15,
6.792883473277089,
-3.9218726956109267
],
[
0,
0,
7.84374661
]
] | [
37,
37,
22,
22,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.687468 | 0 | 0.004297 | 194 | 194 | [
"Rb",
"Ti",
"Br"
] |
mp-1302314 | mp-1302314 | Li3(NiO2)4 | # generated using pymatgen
data_Li3(NiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10672616
_cell_length_b 5.80766126
_cell_length_c 5.66619348
_cell_angle_alpha 119.19536443
_cell_angle_beta 89.99923156
_cell_angle_gamma 107.20255244
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li3(NiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.13972990
_cell_length_b 5.66619348
_cell_length_c 5.10672616
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.80271255
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.000016090600801788606,
0.000019487213439723827,
5.807631895607497
],
[
0.000035348224280147433,
0.00004871803359936438,
2.903726670395086
],
[
-0.42778757018113023,
2.4359747570158774,
4.285698306315937
],
[
2.263235467528828,
1.2256629047015097,
4.348... | [
[
4.878277724427284,
0,
1.5103173562483154
],
[
-0.8556275239801319,
4.871803359930957,
2.763907038083512
],
[
0,
0,
5.80766126
]
] | [
3,
3,
3,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.351819 | 0 | 0.017791 | 12 | 12 | [
"Li",
"Ni",
"O"
] |
mp-1186657 | mp-1186657 | PmTmZn2 | # generated using pymatgen
data_PmTmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08667021
_cell_length_b 5.08667021
_cell_length_c 5.08667021
_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_PmTmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19363800
_cell_length_b 7.19363800
_cell_length_c 7.19363800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.936790415022351,
2.0766244173859594,
5.086670210000001
],
[
0,
0,
0
],
[
4.405185622533526,
3.114936626078939,
7.630005315000002
],
[
1.4683952075111755,
1.0383122086929801,
2.5433351050000006
]
] | [
[
4.405185622533526,
0,
2.543335105000001
],
[
1.4683952075111752,
4.153248834771919,
2.5433351050000006
],
[
0,
0,
5.08667021
]
] | [
61,
69,
30,
30
] | [
1,
1,
1
] | -0.331862 | 0 | 0 | 225 | 225 | [
"Pm",
"Tm",
"Zn"
] |
mp-867834 | mp-867834 | LiHfPt2 | # generated using pymatgen
data_LiHfPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51822141
_cell_length_b 4.51822141
_cell_length_c 4.51822141
_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_LiHfPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38973000
_cell_length_b 6.38973000
_cell_length_c 6.38973000
_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
],
[
2.6085963473218308,
1.8445561665697232,
4.51822141
],
[
3.9128945209827455,
2.766834249854586,
6.777332115
],
[
1.304298173660915,
0.9222780832848615,
2.2591107049999994
]
] | [
[
3.9128945209827455,
0,
2.2591107050000003
],
[
1.3042981736609154,
3.689112333139449,
2.2591107050000003
],
[
0,
0,
4.51822141
]
] | [
3,
72,
78,
78
] | [
1,
1,
1
] | -0.943567 | 0 | 0 | 225 | 225 | [
"Li",
"Hf",
"Pt"
] |
mp-1102015 | mp-1102015 | ThTlCuSe3 | # generated using pymatgen
data_ThTlCuSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54876298
_cell_length_b 7.54876298
_cell_length_c 10.97762400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.57642555
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_ThTlCuSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21505800
_cell_length_b 14.49719201
_cell_length_c 10.97762400
_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,
5.488812
],
[
0,
0,
0
],
[
2.107529001441015,
3.602204281623147,
8.233218
],
[
-5.222342022420305e-16,
3.6463917228665177,
2.7444060000000006
],
[
-2.6804775770040843e-16,
6.7463842789146025,
8.233218
],
[
2.107529001441016,... | [
[
4.2150580028820315,
0,
1.194028753558528e-15
],
[
-2.1075290014410166,
7.248596004489664,
4.622284210489518e-16
],
[
0,
0,
10.977624
]
] | [
90,
90,
81,
81,
29,
29,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.309765 | 1.7328 | 0 | 63 | 63 | [
"Cu",
"Se",
"Th",
"Tl"
] |
mp-1215170 | mp-1215170 | ZrVCr | # generated using pymatgen
data_ZrVCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13519793
_cell_length_b 5.13519793
_cell_length_c 5.13519793
_cell_angle_alpha 121.84758415
_cell_angle_beta 118.21523832
_cell_angle_gamma 89.97441238
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrVCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99113000
_cell_length_b 5.27310000
_cell_length_c 7.26388800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
4.386348504288625,
1.5928113573143292,
7.517174293239622
],
[
1.4811908300986527,
2.674451557344582,
2.4714208473691555
],
[
2.933769667193639,
2.133631457329455,
4.994297570304388
],
[
2.181059170599898,
7.816942539690554e-18,
1.2127759729496674
],
... | [
[
4.362118341199796,
0,
2.425551945899335
],
[
1.505420993187482,
4.26726291465891,
2.4278452649877496
],
[
0,
0,
5.135197929721692
]
] | [
40,
40,
23,
23,
24,
24
] | [
1,
1,
1
] | -0.01808 | 0 | 0.009626 | 74 | 74 | [
"Cr",
"V",
"Zr"
] |
mp-4656 | mp-4656 | Y(Al2Fe)4 | # generated using pymatgen
data_Y(Al2Fe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64481660
_cell_length_b 6.64481660
_cell_length_c 6.64481660
_cell_angle_alpha 98.21920079
_cell_angle_beta 98.21920079
_cell_angle_gamma 135.56775155
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Y(Al2Fe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69958201
_cell_length_b 8.69958201
_cell_length_c 5.02482800
_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
],
[
3.117442650508225,
4.058074330610566,
5.656714157152967
],
[
1.5343633065832563,
4.058074330610565,
2.8879965997519665
],
[
0.7915396722373268,
2.0934590991484336,
4.706767078812752
],
[
3.860266284338301,
2.0934590991484336,
... | [
[
4.651805956025943,
0,
1.8998941564697454
],
[
2.325902978820583,
6.151533429759,
0.9499470785647179
],
[
0,
0,
6.6448166
]
] | [
39,
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.432564 | 0 | 0 | 139 | 139 | [
"Y",
"Al",
"Fe"
] |
mp-9847 | mp-9847 | YbP5 | # generated using pymatgen
data_YbP5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.67122500
_cell_length_b 4.71530900
_cell_length_c 5.48618410
_cell_angle_alpha 74.31740945
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb... | # generated using pymatgen
data_YbP5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71530900
_cell_length_b 9.67122500
_cell_length_c 5.48618410
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.68259055
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
-0.23328882424734682,
2.009229270954367,
7.25341875
],
[
3.4656388253689516,
3.2727257257053344,
2.4178062500000004
],
[
-0.0680658097843778,
4.886458052374814,
7.25341875
],
[
3.3004158109059825,
0.39549694428488846,
2.4178062500000004
],
[
1.51... | [
[
4.715309,
0,
2.8872940369203536e-16
],
[
-1.4829589988783958,
5.281954996659702,
3.359318898799051e-16
],
[
0,
0,
9.671225
]
] | [
70,
70,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.390804 | 0 | 0 | 11 | 11 | [
"P",
"Yb"
] |
mp-1027765 | mp-1027765 | TeMo2SeS2 | # generated using pymatgen
data_TeMo2SeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30710753
_cell_length_b 3.30710753
_cell_length_c 38.68802000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999063
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_TeMo2SeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30710753
_cell_length_b 3.30710753
_cell_length_c 38.68802000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-4.924619230324044e-16,
1.9093593325452647,
22.457196281379996
],
[
-4.924619230324044e-16,
1.9093593325452647,
18.630835039319997
],
[
1.653553999188681,
0.9546796662726323,
35.055214922000005
],
[
1.653553999188681,
0.9546796662726323,
20.5432999319800... | [
[
3.307107998377362,
0,
9.368274501764847e-16
],
[
-1.6535539991886818,
2.8640389988178967,
2.0250193255253048e-16
],
[
0,
0,
38.68802
]
] | [
52,
52,
42,
42,
42,
42,
34,
34,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.934838 | 0.329 | 0.05205 | 156 | 156 | [
"Mo",
"S",
"Se",
"Te"
] |
mp-4024 | mp-4024 | DyAgTe2 | # generated using pymatgen
data_DyAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11546800
_cell_length_b 7.11546800
_cell_length_c 4.73749100
_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_DyAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11546800
_cell_length_b 7.11546800
_cell_length_c 4.73749100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.904837093545,
3.557734,
2.732536702838694e-16
],
[
3.832653906455,
7.115468,
3.557734000000001
],
[
0,
0,
0
],
[
-2.1784837776588545e-16,
3.557734,
3.557734
],
[
1.376875959294,
1.4359797125479996,
2.1217542874519997
],
[
3.3606... | [
[
4.737491,
0,
2.9008765945696967e-16
],
[
-4.3569675553177094e-16,
7.115468,
4.3569675553177094e-16
],
[
0,
0,
7.115468
]
] | [
66,
66,
47,
47,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.125742 | 1.3114 | 0 | 113 | 113 | [
"Ag",
"Dy",
"Te"
] |
mp-20462 | mp-20462 | U3Co4Ge7 | # generated using pymatgen
data_U3Co4Ge7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.88967522
_cell_length_b 13.88967522
_cell_length_c 13.88967522
_cell_angle_alpha 162.86630101
_cell_angle_beta 162.86630101
_cell_angle_gamma 24.32274909
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_U3Co4Ge7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13810200
_cell_length_b 4.13810200
_cell_length_c 27.15593001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.6930546293306943,
2.7548792581210444,
3.987269005504943
],
[
1.3060167218776069,
1.3359990319817807,
8.669556064811564
],
[
0,
0,
0
],
[
0.9533374638903426,
3.0681587175771186,
6.328412535124681
],
[
3.045733887317959,
1.0227195725257063,
... | [
[
4.091932099031767,
0,
-0.6164250747745998
],
[
-0.09286074782346584,
4.090878290102825,
-0.6164250749088932
],
[
0,
0,
13.88967522
]
] | [
92,
92,
92,
27,
27,
27,
27,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.342844 | 0 | 0 | 139 | 139 | [
"Co",
"Ge",
"U"
] |
mp-30427 | mp-30427 | BaZnBi2 | # generated using pymatgen
data_BaZnBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.57402563
_cell_length_b 12.57402563
_cell_length_c 12.57402563
_cell_angle_alpha 158.53956155
_cell_angle_beta 158.53956155
_cell_angle_gamma 30.53253546
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_BaZnBi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68218600
_cell_length_b 4.68218600
_cell_length_c 24.26064201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.907102302951115,
4.050016854373034,
8.044116536546102
],
[
0.5280189223579447,
0.5473328746376365,
2.786404952739418
],
[
3.408938675308861,
1.1493374322526677,
5.415260744836157
],
[
1.0261825500001993,
3.4480122967580034,
5.415260744449364
],
[
... | [
[
4.600316737963191,
0,
-0.8717520699704461
],
[
-0.1651955126541314,
4.597349729010671,
-0.871752070744032
],
[
0,
0,
12.57402563
]
] | [
56,
56,
30,
30,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.470533 | 0 | 0.018435 | 139 | 139 | [
"Ba",
"Zn",
"Bi"
] |
mp-2183 | mp-2183 | ThSe | # generated using pymatgen
data_ThSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20527575
_cell_length_b 4.20527575
_cell_length_c 4.20527575
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th... | # generated using pymatgen
data_ThSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94715800
_cell_length_b 5.94715800
_cell_length_c 5.94715800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th... | [
[
2.427917086279105,
1.7167966358666398,
4.20527575
],
[
0,
0,
0
]
] | [
[
3.6418756294186583,
0,
2.1026378749999997
],
[
1.213958543139552,
3.4335932717332796,
2.1026378749999997
],
[
0,
0,
4.20527575
]
] | [
90,
34
] | [
1,
1,
1
] | -1.785391 | 0 | 0 | 225 | 225 | [
"Th",
"Se"
] |
mp-1072586 | mp-1072586 | SmCdNi4 | # generated using pymatgen
data_SmCdNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01495403
_cell_length_b 5.01495403
_cell_length_c 5.01495403
_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_SmCdNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09221600
_cell_length_b 7.09221600
_cell_length_c 7.09221600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.3430775887911475,
3.071019614253541,
7.522431045
],
[
0,
0,
0
],
[
2.895387954579157,
3.5968436872988514,
5.01495403
],
[
2.1649474503083184,
1.530845952005925,
3.749793964696676
],
[
2.1649474503083184,
1.530845952005925,
6.28011409530... | [
[
4.343077588791148,
0,
2.5074770149999996
],
[
1.447692529597048,
4.09469281900472,
2.507477015
],
[
0,
0,
5.014954029999999
]
] | [
62,
48,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.312419 | 0 | 0 | 216 | 216 | [
"Cd",
"Ni",
"Sm"
] |
mp-1221696 | mp-1221696 | MnFePd6 | # generated using pymatgen
data_MnFePd6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92282600
_cell_length_b 3.92282600
_cell_length_c 7.83902600
_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_MnFePd6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92282600
_cell_length_b 3.92282600
_cell_length_c 7.83902600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.919513
],
[
0,
0,
0
],
[
1.9614129999999999,
1.961413,
2.4020381522560075e-16
],
[
1.9614129999999999,
1.961413,
3.9195130000000002
],
[
1.961413,
0,
1.9393985494780002
],
[
1.961413,
0,
5.899627450522
],
[
... | [
[
3.922826,
0,
2.4020381522560075e-16
],
[
-2.4020381522560075e-16,
3.922826,
2.4020381522560075e-16
],
[
0,
0,
7.839026
]
] | [
25,
26,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.1815 | 0 | 0 | 123 | 123 | [
"Fe",
"Mn",
"Pd"
] |
mp-3190 | mp-3190 | Er(FeB)2 | # generated using pymatgen
data_Er(FeB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28524336
_cell_length_b 5.28524336
_cell_length_c 5.28524336
_cell_angle_alpha 140.12866717
_cell_angle_beta 140.12866717
_cell_angle_gamma 57.65798793
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Er(FeB)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60416400
_cell_length_b 3.60416400
_cell_length_c 9.26040999
_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
],
[
2.429711590149477,
0.8396857633398374,
1.4137285871843055
],
[
0.5127581896904595,
2.519057290019512,
1.4137285867907725
],
[
1.9320727369593795,
2.205404428724603,
0.041685613816579786
],
[
1.0103970428805567,
1.153338624634747,... | [
[
3.3881882903789857,
0,
-1.228893092618928
],
[
-0.4457185105390491,
3.3587430533593494,
-1.2288930934059936
],
[
0,
0,
5.28524336
]
] | [
68,
26,
26,
5,
5
] | [
1,
1,
1
] | -0.45059 | 0 | 0 | 139 | 139 | [
"Er",
"Fe",
"B"
] |
mp-6686 | mp-6686 | K2NaInF6 | # generated using pymatgen
data_K2NaInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17416226
_cell_length_b 6.17416226
_cell_length_c 6.17416226
_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_K2NaInF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73158400
_cell_length_b 8.73158400
_cell_length_c 8.73158400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.782327121415715,
1.2602955938457523,
3.087081130000002
],
[
5.346981364247143,
3.780886781537252,
9.26124339
],
[
3.564654242831429,
2.5205911876915024,
6.174162260000001
],
[
0,
0,
0
],
[
2.639683501284558,
3.8286973551853842,
4.572065... | [
[
5.346981364247143,
0,
3.0870811299999996
],
[
1.7823271214157144,
5.041182375383002,
3.087081130000001
],
[
0,
0,
6.17416226
]
] | [
19,
19,
11,
49,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.997415 | 5.2456 | 0 | 225 | 225 | [
"K",
"Na",
"In",
"F"
] |
mp-4562 | mp-4562 | La(GeRh)2 | # generated using pymatgen
data_La(GeRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12038134
_cell_length_b 6.12038134
_cell_length_c 6.12038134
_cell_angle_alpha 139.65333487
_cell_angle_beta 139.65333487
_cell_angle_gamma 58.38004026
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La(GeRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22136600
_cell_length_b 4.22136600
_cell_length_c 10.68627200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.148086852675832,
2.4605607440126596,
-0.27365625704206914
],
[
1.279457896955709,
1.465575691664691,
3.4824656039401076
],
[
2.8380864564479538,
0.9815341089193375,
1.6044046732933939
],
[
0.5894582931835872,
2.944602326758013,... | [
[
3.9624005380801375,
0,
-1.4557859968622313
],
[
-0.534855788448596,
3.9261364356773503,
-1.4557859962397306
],
[
0,
0,
6.12038134
]
] | [
57,
32,
32,
45,
45
] | [
1,
1,
1
] | -0.905555 | 0 | 0 | 139 | 139 | [
"Ge",
"La",
"Rh"
] |
mp-1079021 | mp-1079021 | YbCeS3 | # generated using pymatgen
data_YbCeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87815750
_cell_length_b 6.87815750
_cell_length_c 9.24131000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.33785080
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbCeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86810000
_cell_length_b 13.20128800
_cell_length_c 9.24131000
_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,
4.620655
],
[
0,
0,
0
],
[
-5.558600815392279e-16,
3.294579438950248,
6.930982500000001
],
[
1.9340499994646243,
3.3060645595075653,
2.310327500000001
],
[
-5.529366212918532e-16,
4.622549803711979,
3.959513199980001
],
[
-5... | [
[
3.868099998929249,
0,
1.0957435501962884e-15
],
[
-1.9340499994646252,
6.600643998457813,
4.2116567832031805e-16
],
[
0,
0,
9.24131
]
] | [
70,
70,
58,
58,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.192206 | 0.1269 | 0.041681 | 63 | 63 | [
"Ce",
"S",
"Yb"
] |
mp-1226861 | mp-1226861 | Ce3AsS3 | # generated using pymatgen
data_Ce3AsS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45973451
_cell_length_b 7.45973451
_cell_length_c 7.40890926
_cell_angle_alpha 70.51296191
_cell_angle_beta 70.51296191
_cell_angle_gamma 109.71352466
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce3AsS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58798200
_cell_length_b 12.19988201
_cell_length_c 7.40890926
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.41786995
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-0.4178879733726486,
2.2795816879548108,
4.3986295074560084
],
[
2.1714565794934555,
0.7268752304231066,
0.6110541488998934
],
[
-0.40954860079340955,
3.822672398063054,
0.5997730200503424
],
[
2.221866670498144,
5.299824819968256,
-3.07036112336395
],... | [
[
6.984723283765374,
0,
-2.471870938043225
],
[
-3.454237395602706,
6.070547615820435,
-2.471564703136542
],
[
0,
0,
7.45973451
]
] | [
58,
58,
58,
58,
58,
58,
33,
33,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.050389 | 0 | 0.021151 | 9 | 9 | [
"As",
"Ce",
"S"
] |
mp-974682 | mp-974682 | RbGaH2 | # generated using pymatgen
data_RbGaH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54262000
_cell_length_b 7.48167300
_cell_length_c 9.52956200
_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_RbGaH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54262000
_cell_length_b 7.48167300
_cell_length_c 9.52956200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4069650000000005,
2.851953894216,
6.417330935106001
],
[
3.406965,
6.592790394215999,
7.877012064894
],
[
1.135655,
0.8888826057839999,
1.6525499351060002
],
[
1.1356549999999999,
4.629719105784,
3.112231064894001
],
[
1.135655,
0.481498029... | [
[
4.54262,
0,
2.781552521371375e-16
],
[
-4.581203445858587e-16,
7.481673,
4.581203445858587e-16
],
[
0,
0,
9.529562
]
] | [
37,
37,
37,
37,
31,
31,
31,
31,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.299702 | 1.4268 | 0 | 62 | 62 | [
"Ga",
"H",
"Rb"
] |
mp-1218965 | mp-1218965 | SmUN2 | # generated using pymatgen
data_SmUN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51189200
_cell_length_b 3.51189200
_cell_length_c 4.92883700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SmUN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51189200
_cell_length_b 3.51189200
_cell_length_c 4.92883700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
0,
0,
2.4644185
],
[
1.755946,
1.755946,
2.1504136483755982e-16
],
[
0,
0,
0
],
[
1.755946,
1.755946,
2.4644185
]
] | [
[
3.511892,
0,
2.1504136483755982e-16
],
[
-2.1504136483755982e-16,
3.511892,
2.1504136483755982e-16
],
[
0,
0,
4.928837
]
] | [
62,
92,
7,
7
] | [
1,
1,
1
] | -1.536424 | 0 | 0.037124 | 123 | 123 | [
"N",
"Sm",
"U"
] |
mp-1224445 | mp-1224445 | HfCrCuS4 | # generated using pymatgen
data_HfCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19382541
_cell_length_b 7.19382541
_cell_length_c 7.19382541
_cell_angle_alpha 119.92361044
_cell_angle_beta 119.61475638
_cell_angle_gamma 90.40045982
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_HfCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20213000
_cell_length_b 7.23567400
_cell_length_c 10.13799000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.169485646875806,
2.9447444507338583,
3.5800822404864703
],
[
1.0520728476931835,
2.9447444507338583,
1.777471195381051
],
[
4.169485646875806,
2.9447444507338583,
-0.016830464513529497
],
[
3.117412799182623,
1.5338841913195324e-16,
1.8026110451054191
... | [
[
6.234825598365246,
0,
-3.5886033197891614
],
[
-4.130679902978879,
5.8894889014677165,
-0.05027969944873642
],
[
0,
0,
7.19382541
]
] | [
72,
72,
24,
24,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.288253 | 0 | 0 | 74 | 74 | [
"Cr",
"Cu",
"Hf",
"S"
] |
mp-1185202 | mp-1185202 | KPb3 | # generated using pymatgen
data_KPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10137100
_cell_length_b 5.10137100
_cell_length_c 5.10137100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KP... | # generated using pymatgen
data_KPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10137100
_cell_length_b 5.10137100
_cell_length_c 5.10137100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KP... | [
[
0,
0,
0
],
[
-1.561844416603283e-16,
2.5506855,
2.5506855
],
[
2.5506855,
0,
2.5506855
],
[
2.5506855,
2.5506855,
3.123688833206566e-16
]
] | [
[
5.101371,
0,
3.123688833206566e-16
],
[
-3.123688833206566e-16,
5.101371,
3.123688833206566e-16
],
[
0,
0,
5.101371
]
] | [
19,
82,
82,
82
] | [
1,
1,
1
] | -0.061749 | 0 | 0.068886 | 221 | 221 | [
"K",
"Pb"
] |
mp-626316 | mp-626316 | FeHO2 | # generated using pymatgen
data_FeHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06492200
_cell_length_b 7.66803816
_cell_length_c 7.66790990
_cell_angle_alpha 87.71176954
_cell_angle_beta 78.47343774
_cell_angle_gamma 78.47130320
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | # generated using pymatgen
data_FeHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.62540950
_cell_length_b 10.62540950
_cell_length_c 3.06492200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7538432256161123,
5.9719580268435255,
4.600177157679373
],
[
0.7508149517966451,
1.5413828871444988,
3.9868478122826643
],
[
2.695054617039213,
3.757012313663741,
2.1229433819316466
],
[
1.8096035603735443,
3.756328600324282,
6.464081588030392
],
[... | [
[
3.0030712464421105,
0,
0.6126254605194186
],
[
1.5015824263169741,
7.513333400654623,
0.30639949543023276
],
[
0,
0,
7.668006762994192
]
] | [
26,
26,
26,
26,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.49458 | 1.2859 | 0.055153 | 87 | 87 | [
"Fe",
"H",
"O"
] |
mp-1207901 | mp-1207901 | U4Si3Mo | # generated using pymatgen
data_U4Si3Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30666500
_cell_length_b 7.98952048
_cell_length_c 7.98952048
_cell_angle_alpha 83.66787981
_cell_angle_beta 70.60361267
_cell_angle_gamma 70.60361267
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U4Si3Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.65760400
_cell_length_b 10.65760400
_cell_length_c 5.30666500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.3243210514992794,
6.522892998215588,
6.537210614887283
],
[
4.183896428333503,
1.0131710602064323,
4.095837182337962
],
[
2.1662610769641466,
5.06217016570759,
1.8368421935286041
],
[
5.341956564767872,
5.06217016570759,
8.796205660723096
],
[
... | [
[
5.0054780056296915,
0,
1.7623516554258987
],
[
2.5027394742030915,
7.53606405842202,
0.8811759937520343
],
[
0,
0,
7.989520148047311
]
] | [
92,
92,
92,
92,
92,
92,
92,
92,
14,
14,
14,
14,
14,
14,
42,
42
] | [
1,
1,
1
] | -0.286635 | 0 | 0.028095 | 140 | 140 | [
"Mo",
"Si",
"U"
] |
mp-1178516 | mp-1178516 | BaSr2I6 | # generated using pymatgen
data_BaSr2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.27399625
_cell_length_b 10.27399625
_cell_length_c 12.02312820
_cell_angle_alpha 67.83039321
_cell_angle_beta 67.83039321
_cell_angle_gamma 48.51737200
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaSr2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.73360000
_cell_length_b 8.44228800
_cell_length_c 12.02312820
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.44986041
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.45340996165554515,
0,
3.0057820499999996
],
[
7.988878039080775,
0,
9.017346150000002
],
[
3.7505835306391178,
2.3892408712979023,
6.577478661608636
],
[
-0.47056046972904264,
6.137580295134658,
7.5803253154127965
],
[
4.691704470097201,
2.... | [
[
8.44228800073632,
0,
5.169410488790921e-16
],
[
-4.221144000368163,
8.52682116643256,
-3.876888322978569
],
[
0,
0,
12.0231282
]
] | [
56,
56,
38,
38,
38,
38,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.98149 | 3.8956 | 0.010196 | 15 | 15 | [
"Ba",
"I",
"Sr"
] |
mp-1221668 | mp-1221668 | MnCrSb2 | # generated using pymatgen
data_MnCrSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04971159
_cell_length_b 4.04971159
_cell_length_c 5.67857400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999335
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnCrSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04971159
_cell_length_b 4.04971159
_cell_length_c 5.67857400
_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
],
[
0,
0,
2.839287
],
[
2.0248559985278,
1.1690509991444782,
4.262797608894001
],
[
1.4044427844008243e-15,
2.338101998288957,
1.4157763911060004
]
] | [
[
4.049711997055598,
0,
1.1471900421795087e-15
],
[
-2.024855998527797,
3.507152997433435,
2.4797331680817195e-16
],
[
0,
0,
5.678574
]
] | [
25,
24,
51,
51
] | [
1,
1,
1
] | -0.060606 | 0 | 0.015573 | 164 | 164 | [
"Cr",
"Mn",
"Sb"
] |
mp-1227982 | mp-1227982 | BaCO3 | # generated using pymatgen
data_BaCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68070659
_cell_length_b 4.68070659
_cell_length_c 4.68070628
_cell_angle_alpha 71.04357184
_cell_angle_beta 71.04357184
_cell_angle_gamma 71.04357500
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BaCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43909781
_cell_length_b 5.43909781
_cell_length_c 10.41296145
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.756151698394708,
2.145857681849009,
3.860876088284921
],
[
0,
0,
0
],
[
3.6275124484054655,
1.0266770244499308,
1.5205229482849205
],
[
2.1444557388517307,
4.291715363698018,
5.445240691122044
],
[
0.8257859833615762,
3.2650383392480875,
... | [
[
4.42685262296006,
0,
1.5205229482849205
],
[
1.0854507738293562,
4.291715363698018,
1.5205229482849205
],
[
0,
0,
4.68070628
]
] | [
56,
6,
8,
8,
8
] | [
1,
1,
1
] | -2.63457 | 4.2487 | 0.04905 | 155 | 155 | [
"Ba",
"C",
"O"
] |
mp-1206182 | mp-1206182 | LaCI | # generated using pymatgen
data_LaCI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36004437
_cell_length_b 4.36004437
_cell_length_c 10.85700271
_cell_angle_alpha 86.86793070
_cell_angle_beta 86.86793070
_cell_angle_gamma 57.62836258
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LaCI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64043201
_cell_length_b 4.20282600
_cell_length_c 10.85700271
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.57519637
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
1.8845253103308462e-17,
1.0976768204481553,
1.4408118876565326
],
[
2.1014130012890715,
2.715104343619715,
9.177968024712335
],
[
-4.0664583661957243e-16,
3.2530115102464108,
0.1168269410737937
],
[
2.1014130012890715,
0.55976965382146,
10.50195297129507... | [
[
4.202826002578143,
0,
2.573488705715294e-16
],
[
-2.1014130012890715,
3.812781164067871,
-0.23822279763113363
],
[
0,
0,
10.85700271
]
] | [
57,
57,
6,
6,
53,
53
] | [
1,
1,
1
] | -1.034581 | 0 | 0.028882 | 12 | 12 | [
"C",
"I",
"La"
] |
mp-1094052 | mp-1094052 | Sm3AlN | # generated using pymatgen
data_Sm3AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91642400
_cell_length_b 4.91642400
_cell_length_c 4.91642400
_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_Sm3AlN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91642400
_cell_length_b 4.91642400
_cell_length_c 4.91642400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.458212,
2.458212,
3.0104414574256133e-16
],
[
2.458212,
0,
2.458212
],
[
-1.5052207287128066e-16,
2.458212,
2.458212
],
[
0,
0,
0
],
[
2.458212,
2.458212,
2.4582120000000005
]
] | [
[
4.916424,
0,
3.0104414574256133e-16
],
[
-3.0104414574256133e-16,
4.916424,
3.0104414574256133e-16
],
[
0,
0,
4.916424
]
] | [
62,
62,
62,
13,
7
] | [
1,
1,
1
] | -0.888745 | 0 | 0 | 221 | 221 | [
"Al",
"N",
"Sm"
] |
mp-15626 | mp-15626 | Rb2NaTiF6 | # generated using pymatgen
data_Rb2NaTiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12727118
_cell_length_b 6.12727118
_cell_length_c 6.12727118
_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_Rb2NaTiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66527000
_cell_length_b 8.66527000
_cell_length_c 8.66527000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7687908325854176,
1.2507239922217486,
3.0636355899999996
],
[
5.306372497756252,
3.7521719766652435,
9.19090677
],
[
3.537581665170834,
2.5014479844434963,
6.127271179999999
],
[
0,
0,
0
],
[
2.5850241253536126,
3.8485677761937582,
4.47... | [
[
5.306372497756254,
0,
3.063635590000001
],
[
1.7687908325854163,
5.002895968886992,
3.063635590000002
],
[
0,
0,
6.127271179999999
]
] | [
37,
37,
11,
22,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.313897 | 0 | 0 | 225 | 225 | [
"F",
"Na",
"Rb",
"Ti"
] |
mp-1225353 | mp-1225353 | GdCo2Ni2B | # generated using pymatgen
data_GdCo2Ni2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03061943
_cell_length_b 5.03061943
_cell_length_c 6.84239300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.12730939
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_GdCo2Ni2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02093600
_cell_length_b 8.71887201
_cell_length_c 6.84239300
_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,
6.824479615126
],
[
0,
0,
3.4279499418909998
],
[
2.510468001612385,
5.624111286861e-17,
2.007763377990001
],
[
1.2552340008061922,
2.179718001392258,
4.854486246496001
],
[
3.765702002418577,
2.179718001392258,
4.854486246496002
... | [
[
5.02093600322477,
0,
1.4223154114435557e-15
],
[
-2.5104680016123853,
4.359436002784516,
3.080365991338991e-16
],
[
0,
0,
6.842393
]
] | [
64,
64,
27,
27,
27,
27,
28,
28,
28,
28,
5,
5
] | [
1,
1,
1
] | -0.363668 | 0 | 0.020643 | 35 | 35 | [
"B",
"Co",
"Gd",
"Ni"
] |
mp-1226458 | mp-1226458 | Co3NiSb12 | # generated using pymatgen
data_Co3NiSb12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95568943
_cell_length_b 7.95568943
_cell_length_c 7.95568981
_cell_angle_alpha 109.54232113
_cell_angle_beta 109.54232113
_cell_angle_gamma 109.54232314
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Co3NiSb12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.99728407
_cell_length_b 12.99728407
_cell_length_c 7.92772258
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.7388036922230783,
6.498642072843545,
-1.316642258773756
],
[
5.608205085671669,
3.2493210364217724,
-3.963885677707636
],
[
1.8694018461115391,
3.2493210364217724,
1.3306012281131219
],
[
3.7388032395601294,
4.0791286961771907e-16,
-1.3166421908207575
... | [
[
7.47760647912026,
0,
-2.6332843816415163
],
[
-3.7388027868971814,
6.498642072843545,
-2.661202592132239
],
[
0,
0,
7.95568943
]
] | [
27,
27,
27,
28,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.315042 | 0 | 0.005023 | 148 | 148 | [
"Co",
"Ni",
"Sb"
] |
mp-7557 | mp-7557 | Nb5SiSn2 | # generated using pymatgen
data_Nb5SiSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97828522
_cell_length_b 7.97828522
_cell_length_c 7.97828522
_cell_angle_alpha 96.01899396
_cell_angle_beta 96.01899396
_cell_angle_gamma 142.21203185
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nb5SiSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.67506399
_cell_length_b 10.67506399
_cell_length_c 5.16702600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.544505821841938,
5.432100131300257,
2.6786139435460723
],
[
4.544503376850707,
2.116302460569407,
2.67861310672527
],
[
2.788431651066287,
2.1163024605694076,
7.809436767325158
],
[
2.4443116764566835,
3.7742050701399026,
4.825730828182584
],
[
... | [
[
4.888623351366363,
0,
1.6731764358356898
],
[
2.4443116772301874,
7.548410140279805,
0.8365882184473226
],
[
0,
0,
7.978285220000001
]
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
14,
14,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.331239 | 0 | 0 | 140 | 140 | [
"Nb",
"Si",
"Sn"
] |
mp-1187507 | mp-1187507 | YbTmZn2 | # generated using pymatgen
data_YbTmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03084555
_cell_length_b 5.03084555
_cell_length_c 5.03084555
_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_YbTmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11469001
_cell_length_b 7.11469001
_cell_length_c 7.11469001
_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
],
[
2.904560032543931,
2.053834095375233,
5.03084555
],
[
4.356840048815896,
3.080751143062849,
7.546268325000001
],
[
1.4522800162719653,
1.0269170476876162,
2.515422774999999
]
] | [
[
4.356840048815896,
0,
2.5154227750000007
],
[
1.4522800162719653,
4.107668190750465,
2.515422775
],
[
0,
0,
5.0308455499999996
]
] | [
70,
69,
30,
30
] | [
1,
1,
1
] | -0.334375 | 0 | 0.007688 | 225 | 225 | [
"Tm",
"Yb",
"Zn"
] |
mp-21240 | mp-21240 | Gd(SiRh)2 | # generated using pymatgen
data_Gd(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79522441
_cell_length_b 5.79522441
_cell_length_c 5.79522441
_cell_angle_alpha 138.82138340
_cell_angle_beta 138.82138340
_cell_angle_gamma 59.64731186
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Gd(SiRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07597800
_cell_length_b 4.07597800
_cell_length_c 10.05541200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.039767547809894,
2.3511539223160174,
-0.3654345134567605
],
[
1.2373886293853986,
1.4262856238361266,
3.2938852690093454
],
[
2.727101853865705,
0.944359886538036,
1.46422537783335
],
[
0.5500543233295867,
2.8330796596141075,
... | [
[
3.8156256191337645,
0,
-1.4333868271095924
],
[
-0.5384694419384726,
3.7774395461521433,
-1.4333868273378225
],
[
0,
0,
5.79522441
]
] | [
64,
14,
14,
45,
45
] | [
1,
1,
1
] | -1.114856 | 0 | 0 | 139 | 139 | [
"Gd",
"Rh",
"Si"
] |
mp-1222974 | mp-1222974 | LaAl4Cu2Si | # generated using pymatgen
data_LaAl4Cu2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25572600
_cell_length_b 4.21230800
_cell_length_c 7.95968300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LaAl4Cu2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21230800
_cell_length_b 4.25572600
_cell_length_c 7.95968300
_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,
7.931776351402
],
[
-1.3029403059870422e-16,
2.127863,
2.6660878611669996
],
[
2.1061539999999996,
4.255726,
2.7104392148429994
],
[
-1.3029403059870422e-16,
2.127863,
5.357646707934
],
[
2.106154,
2.127863,
1.0833287756659997
],
... | [
[
4.212308,
0,
2.5792947546113947e-16
],
[
-2.6058806119740843e-16,
4.255726,
2.6058806119740843e-16
],
[
0,
0,
7.959683
]
] | [
57,
13,
13,
13,
13,
29,
29,
14
] | [
1,
1,
1
] | -0.327714 | 0 | 0.043167 | 25 | 25 | [
"Al",
"Cu",
"La",
"Si"
] |
mp-3340 | mp-3340 | TaAlCo2 | # generated using pymatgen
data_TaAlCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21166092
_cell_length_b 4.21166092
_cell_length_c 4.21166092
_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_TaAlCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95618799
_cell_length_b 5.95618799
_cell_length_c 5.95618799
_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
],
[
2.4316035658974258,
1.7194033706034613,
4.21166092
],
[
1.215801782948713,
0.8597016853017301,
2.10583046
],
[
3.6474053488461395,
2.5791050559051913,
6.317491379999999
]
] | [
[
3.6474053488461404,
0,
2.1058304599999995
],
[
1.2158017829487129,
3.4388067412069216,
2.1058304599999995
],
[
0,
0,
4.21166092
]
] | [
73,
13,
27,
27
] | [
1,
1,
1
] | -0.479382 | 0 | 0 | 225 | 225 | [
"Ta",
"Al",
"Co"
] |
mp-1225492 | mp-1225492 | Eu2MnP3Pt7 | # generated using pymatgen
data_Eu2MnP3Pt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.89640209
_cell_length_b 13.89640209
_cell_length_c 13.89640209
_cell_angle_alpha 163.02711384
_cell_angle_beta 163.02711384
_cell_angle_gamma 24.09272546
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Eu2MnP3Pt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10153400
_cell_length_b 4.10153400
_cell_length_c 27.18078001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.6373194477563806,
2.696703440937064,
3.778922228227697
],
[
1.3289919651087034,
1.3589166107030541,
8.90690887658634
],
[
1.9831557064325418,
2.027810025820059,
-0.605285492592985
],
[
3.48933866759958,
3.5679074067100838,
9.489158069738474
],
[
... | [
[
4.056625524005606,
0,
-0.6052854925610704
],
[
-0.09031411114052268,
4.055620051640117,
-0.6052854926248995
],
[
0,
0,
13.89640209
]
] | [
63,
63,
25,
15,
15,
15,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.852873 | 0 | 0 | 119 | 119 | [
"Eu",
"Mn",
"P",
"Pt"
] |
mp-1112615 | mp-1112615 | Cs2TmCuCl6 | # generated using pymatgen
data_Cs2TmCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39825885
_cell_length_b 7.39825885
_cell_length_c 7.39825885
_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_Cs2TmCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.46271800
_cell_length_b 10.46271800
_cell_length_c 10.46271800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.135693369291016,
1.5101632639608231,
3.699129425
],
[
6.407080107873047,
4.530489791882467,
11.097388275000002
],
[
0,
0,
0
],
[
4.271386738582032,
3.020326527921645,
7.39825885
],
[
3.204492573179228,
4.529142726251015,
5.5503439492235... | [
[
6.407080107873047,
0,
3.699129425000001
],
[
2.135693369291016,
6.04065305584329,
3.6991294250000006
],
[
0,
0,
7.39825885
]
] | [
55,
55,
69,
29,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.16113 | 2.4663 | 0.039881 | 225 | 225 | [
"Cl",
"Cs",
"Cu",
"Tm"
] |
mp-27757 | mp-27757 | Be4B | # generated using pymatgen
data_Be4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34662900
_cell_length_b 3.34662900
_cell_length_c 7.01150200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be... | # generated using pymatgen
data_Be4B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34662900
_cell_length_b 3.34662900
_cell_length_c 7.01150200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be... | [
[
0,
0,
0
],
[
1.6733145,
1.6733145,
2.0492192463918538e-16
],
[
1.6733145,
0,
3.3720767143700003
],
[
-1.0246096231959269e-16,
1.6733145,
3.6394252856300002
],
[
1.6733145,
1.6733145,
2.135065462518
],
[
0,
0,
2.13506546251... | [
[
3.346629,
0,
2.0492192463918538e-16
],
[
-2.0492192463918538e-16,
3.346629,
2.0492192463918538e-16
],
[
0,
0,
7.011502
]
] | [
4,
4,
4,
4,
4,
4,
4,
4,
5,
5
] | [
1,
1,
1
] | -0.016717 | 0 | 0 | 129 | 129 | [
"Be",
"B"
] |
mp-568730 | mp-568730 | Ge4Te7As2 | # generated using pymatgen
data_Ge4Te7As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 23.98712164
_cell_length_b 23.98712164
_cell_length_c 23.98712126
_cell_angle_alpha 10.02558790
_cell_angle_beta 10.02558790
_cell_angle_gamma 10.02558689
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ge4Te7As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19190219
_cell_length_b 4.19190219
_cell_length_c 71.59414678
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.78137159363629,
3.354996495377326,
6.049506129603681
],
[
4.31986266687641,
2.506866039165286,
22.7117750696273
],
[
1.9278777585567657,
1.1187696584999605,
2.007907100988323
],
[
0.46636883179688476,
0.27063920228792,
18.670176041011935
],
[
5... | [
[
4.175869280945576,
0,
0.3662804553078133
],
[
2.071871144487599,
3.6256356976652464,
0.36628045530781317
],
[
0,
0,
23.98712126
]
] | [
32,
32,
32,
32,
52,
52,
52,
52,
52,
52,
52,
33,
33
] | [
1,
1,
1
] | -0.281471 | 0.3953 | 0.003138 | 166 | 166 | [
"As",
"Ge",
"Te"
] |
mp-1072856 | mp-1072856 | PrZn2 | # generated using pymatgen
data_PrZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81105837
_cell_length_b 5.81105837
_cell_length_c 5.81105837
_cell_angle_alpha 132.91253512
_cell_angle_beta 99.42459101
_cell_angle_gamma 98.93822690
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64244200
_cell_length_b 7.51516400
_cell_length_c 7.55272400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
1.511896024124124,
1.115718609404463,
2.341180627350134
],
[
4.882688901742557,
4.211534629792539,
6.227157451308409
],
[
1.9039551275411173,
4.140831324801915,
1.4413851817338643
],
[
4.490629798325563,
1.1864219143950872,
7.126952896924678
],
[
... | [
[
4.255984015144211,
0,
1.854418451504854
],
[
2.1386009107224693,
5.3272532391970016,
0.9028612571536883
],
[
0,
0,
5.81105837
]
] | [
59,
59,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.359479 | 0 | 0 | 74 | 74 | [
"Pr",
"Zn"
] |
mp-1216179 | mp-1216179 | Y(Fe5Si)2 | # generated using pymatgen
data_Y(Fe5Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75159200
_cell_length_b 6.35190077
_cell_length_c 6.35190077
_cell_angle_alpha 98.38402785
_cell_angle_beta 111.96433038
_cell_angle_gamma 68.03566962
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Y(Fe5Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75159200
_cell_length_b 8.30226600
_cell_length_c 8.35950400
_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
],
[
5.208836475235007,
2.129878539159031,
6.140229940447912
],
[
5.823070534709156,
3.760842463037063,
4.617218335567079
],
[
3.6301470428699636,
2.0905167414223564,
3.7027391581359916
],
[
2.9950527861425478,
3.800204260773738,
... | [
[
4.40670718093165,
0,
1.7772333431458647
],
[
2.218492648080862,
5.890721002196094,
0.8510815687251164
],
[
0,
0,
6.351900020998146
]
] | [
39,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14
] | [
1,
1,
1
] | -0.234412 | 0 | 0.015014 | 71 | 71 | [
"Fe",
"Si",
"Y"
] |
mp-770663 | mp-770663 | Li2FeBO4 | # generated using pymatgen
data_Li2FeBO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80063100
_cell_length_b 5.35830500
_cell_length_c 5.81463500
_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_Li2FeBO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80063100
_cell_length_b 5.35830500
_cell_length_c 5.81463500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.768894028459,
1.802453427425,
4.376018710745001
],
[
2.368578528459,
3.5558515725749995,
4.3459337892550005
],
[
4.768894028459,
1.802453427425,
1.4386162892550003
],
[
2.368578528459,
3.5558515725749995,
1.4687012107450004
],
[
4.781975747934,... | [
[
4.800631,
0,
2.939538694018779e-16
],
[
-3.281015533552629e-16,
5.358305,
3.281015533552629e-16
],
[
0,
0,
5.814635
]
] | [
3,
3,
3,
3,
26,
26,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.292629 | 2.3342 | 0.056469 | 31 | 31 | [
"B",
"Fe",
"Li",
"O"
] |
mp-552663 | mp-552663 | LiScAs2O7 | # generated using pymatgen
data_LiScAs2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54529464
_cell_length_b 5.54529464
_cell_length_c 4.92034217
_cell_angle_alpha 81.37530369
_cell_angle_beta 81.37530369
_cell_angle_gamma 103.08605613
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LiScAs2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89753400
_cell_length_b 8.68476800
_cell_length_c 4.92034217
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.95289423
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-0.7750204414493731,
3.9834736873489205,
0.4356077869941389
],
[
4.482516134398735,
1.9643712156010873,
2.287691722978028
],
[
2.0294543074178653,
4.349112198334503,
2.6714199339126954
],
[
1.7272122250966548,
1.3460029247062655,
0.37606146732350926
],... | [
[
4.864702127372823,
0,
-0.7378619666405344
],
[
-1.0315272208852442,
5.301875050542064,
-1.2555338248828962
],
[
0,
0,
5.54529464
]
] | [
3,
21,
33,
33,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.3749 | 3.4715 | 0 | 5 | 5 | [
"Li",
"Sc",
"As",
"O"
] |
mp-867113 | mp-867113 | Ca2AsAu | # generated using pymatgen
data_Ca2AsAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14568959
_cell_length_b 5.14568959
_cell_length_c 5.14568959
_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_Ca2AsAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27710401
_cell_length_b 7.27710401
_cell_length_c 7.27710401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4854326349763767,
1.0503594891875967,
2.572844794999998
],
[
4.456297904929131,
3.151078467562794,
7.718534384999998
],
[
2.970865269952754,
2.1007189783751956,
5.145689589999997
],
[
0,
0,
0
]
] | [
[
4.456297904929132,
0,
2.572844794999999
],
[
1.4854326349763765,
4.201437956750392,
2.572844794999999
],
[
0,
0,
5.145689589999999
]
] | [
20,
20,
33,
79
] | [
1,
1,
1
] | -0.973598 | 0.3167 | 0.023064 | 225 | 225 | [
"As",
"Au",
"Ca"
] |
mp-655613 | mp-655613 | Cs2Tb6Te7N2 | # generated using pymatgen
data_Cs2Tb6Te7N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.31349514
_cell_length_b 12.31349514
_cell_length_c 11.51682079
_cell_angle_alpha 76.54915321
_cell_angle_beta 76.54915321
_cell_angle_gamma 19.71129876
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Cs2Tb6Te7N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 24.26354799
_cell_length_b 4.21531600
_cell_length_c 11.51682079
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.65619954
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
3.7486998618697833,
3.3763856145669715,
9.264189437260963
],
[
-0.06100639334139856,
7.81485338379554,
-0.3511555369120512
],
[
3.1856193660335435,
6.821675687646861,
6.023072842585951
],
[
0.5020741024948409,
4.369563310715652,
2.889961057762963
],
... | [
[
4.153106850892715,
0,
-0.7215209316146315
],
[
-0.46541338236433,
11.191238998362513,
-2.678940308036455
],
[
0,
0,
12.31349514
]
] | [
55,
55,
65,
65,
65,
65,
65,
65,
52,
52,
52,
52,
52,
52,
52,
7,
7
] | [
1,
1,
1
] | -1.683486 | 0.7543 | 0.00333 | 12 | 12 | [
"Cs",
"N",
"Tb",
"Te"
] |
mp-755 | mp-755 | CoSb2 | # generated using pymatgen
data_CoSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41272700
_cell_length_b 6.53638500
_cell_length_c 6.57895470
_cell_angle_alpha 62.80224773
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CoSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53638500
_cell_length_b 6.41272700
_cell_length_c 6.57895470
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.19775227
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.407949518385,
4.2407983717050435,
2.540096508338576
],
[
3.201586018385,
1.5728866759610007,
4.3407955779506
],
[
0.004777481614999876,
1.5728866759610007,
1.0513182279506
],
[
3.211140981615,
4.2407983717050435,
-0.749380841661424
],
[
2.28048... | [
[
6.412727,
0,
3.9266627971779044e-16
],
[
-3.5598553924375244e-16,
5.813685047666044,
-2.987539963710824
],
[
0,
0,
6.5789547
]
] | [
27,
27,
27,
27,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.304537 | 0 | 0.002473 | 14 | 14 | [
"Co",
"Sb"
] |
mp-5050 | mp-5050 | Rb(OsO3)2 | # generated using pymatgen
data_Rb(OsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24298810
_cell_length_b 7.24298810
_cell_length_c 7.24298810
_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_Rb(OsO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.24313200
_cell_length_b 10.24313200
_cell_length_c 10.24313200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
6.2726116939083845,
4.435406264512654,
10.864482149999999
],
[
3.136305846954192,
2.2177031322563265,
9.053735125
],
[
6.2726116939083845,
2.2177031322563265,
7.242988099999999
],
[
3.136305846954192,
2.2177031322563265,
5.43... | [
[
6.272611693908385,
0,
3.6214940499999995
],
[
2.0908705646361265,
5.913875019350206,
3.6214940500000004
],
[
0,
0,
7.242988099999999
]
] | [
37,
37,
76,
76,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.662313 | 0 | 0 | 227 | 227 | [
"O",
"Os",
"Rb"
] |
mp-1102366 | mp-1102366 | SbRhSe | # generated using pymatgen
data_SbRhSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26144900
_cell_length_b 6.26144900
_cell_length_c 6.26144900
_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_SbRhSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26144900
_cell_length_b 6.26144900
_cell_length_c 6.26144900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.492818566556,
2.362094066556,
0.7686304334440005
],
[
2.362094066556,
0.768630433444,
5.492818566556
],
[
0.7686304334439996,
5.492818566556,
2.3620940665560006
],
[
3.899354933443999,
3.8993549334439996,
3.899354933444
],
[
3.1623823861439995,... | [
[
6.261449,
0,
3.8340317379371975e-16
],
[
-3.8340317379371975e-16,
6.261449,
3.8340317379371975e-16
],
[
0,
0,
6.261449
]
] | [
51,
51,
51,
51,
45,
45,
45,
45,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.773914 | 0.8219 | 0 | 198 | 198 | [
"Rh",
"Sb",
"Se"
] |
mp-754208 | mp-754208 | ErInO3 | # generated using pymatgen
data_ErInO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52122600
_cell_length_b 5.84036300
_cell_length_c 8.17680400
_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_ErInO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52122600
_cell_length_b 5.84036300
_cell_length_c 8.17680400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.09891828501599968,
5.47428904716,
6.1326030000000005
],
[
2.6616947149840002,
2.55410754716,
6.1326030000000005
],
[
2.8595312850160006,
3.28625545284,
2.0442010000000006
],
[
5.422307714984,
0.36607395284,
2.0442010000000006
],
[
-1.7880954634... | [
[
5.521226,
0,
3.3807758741345723e-16
],
[
-3.5761909269043166e-16,
5.840363,
3.5761909269043166e-16
],
[
0,
0,
8.176804
]
] | [
68,
68,
68,
68,
49,
49,
49,
49,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.947314 | 2.5533 | 0.079764 | 62 | 62 | [
"Er",
"In",
"O"
] |
mp-1227311 | mp-1227311 | BaSrO2 | # generated using pymatgen
data_BaSrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63453011
_cell_length_b 6.63453011
_cell_length_c 6.63453064
_cell_angle_alpha 33.47356984
_cell_angle_beta 33.47356984
_cell_angle_gamma 33.47356154
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaSrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82116254
_cell_length_b 3.82116254
_cell_length_c 18.77096363
_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
],
[
2.661741462889661,
1.6294835122692986,
4.417666770397764
],
[
1.3015862518701184,
0.7968141785326625,
2.306216427593526
],
[
4.021896673909204,
2.4621528460059348,
6.529117113202
]
] | [
[
3.6592900805059307,
0,
1.1004014503977635
],
[
1.6641928452733916,
3.258967024538597,
1.100401450397763
],
[
0,
0,
6.63453064
]
] | [
56,
38,
8,
8
] | [
1,
1,
1
] | -2.924191 | 2.6488 | 0.026176 | 166 | 166 | [
"Ba",
"O",
"Sr"
] |
mp-1187921 | mp-1187921 | ZnRu2W | # generated using pymatgen
data_ZnRu2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34161867
_cell_length_b 4.34161867
_cell_length_c 4.34161867
_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_ZnRu2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13997601
_cell_length_b 6.13997601
_cell_length_c 6.13997601
_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
],
[
3.7599520617648072,
2.658687599810235,
6.512428004999999
],
[
1.2533173539216027,
0.8862291999367458,
2.170809335000001
],
[
2.5066347078432045,
1.77245839987349,
4.34161867
]
] | [
[
3.7599520617648072,
0,
2.1708093350000004
],
[
1.2533173539216023,
3.54491679974698,
2.170809335
],
[
0,
0,
4.341618669999999
]
] | [
30,
44,
44,
74
] | [
1,
1,
1
] | -0.128188 | 0 | 0 | 225 | 225 | [
"Ru",
"W",
"Zn"
] |
mp-1215448 | mp-1215448 | Zn2PdAu | # generated using pymatgen
data_Zn2PdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15726500
_cell_length_b 3.15726500
_cell_length_c 6.16971300
_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_Zn2PdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15726500
_cell_length_b 3.15726500
_cell_length_c 6.16971300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5786325,
1.5786325,
1.625188780182
],
[
1.5786325,
1.5786325,
4.544524219817999
],
[
0,
0,
3.0848565
],
[
0,
0,
0
]
] | [
[
3.157265,
0,
1.933267238154984e-16
],
[
-1.933267238154984e-16,
3.157265,
1.933267238154984e-16
],
[
0,
0,
6.169713
]
] | [
30,
30,
46,
79
] | [
1,
1,
1
] | -0.389479 | 0 | 0.00652 | 123 | 123 | [
"Au",
"Pd",
"Zn"
] |
mp-22032 | mp-22032 | TbInIr | # generated using pymatgen
data_TbInIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52808848
_cell_length_b 7.52808848
_cell_length_c 3.98968400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000419
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbInIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52808848
_cell_length_b 7.52808848
_cell_length_c 3.98968400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9896840000000013,
3.8699714154035827,
-2.234328849767229
],
[
3.989684000000001,
2.649544174951478,
1.5297153009837847
],
[
2.496041332139963e-15,
6.519515590355059,
0.7046145023186344
],
[
1.994842,
5.493001779330313e-17,
1.92958458301664
],
[
... | [
[
3.989684,
0,
2.4429768701047046e-16
],
[
2.496041332139963e-15,
6.519515590355059,
-3.7640437632324053
],
[
0,
0,
7.52808848
]
] | [
65,
65,
65,
49,
49,
49,
77,
77,
77
] | [
1,
1,
1
] | -0.701957 | 0 | 0 | 189 | 189 | [
"In",
"Ir",
"Tb"
] |
mvc-13402 | mvc-13402 | CaLa2SnO6 | # generated using pymatgen
data_CaLa2SnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89743223
_cell_length_b 5.89743223
_cell_length_c 5.89743157
_cell_angle_alpha 61.15391288
_cell_angle_beta 61.15391288
_cell_angle_gamma 61.15390285
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaLa2SnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99999028
_cell_length_b 5.99999028
_cell_length_c 14.31843865
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.4234072786322622,
2.442229038980994,
5.793981471656944
],
[
1.6180529098018672,
1.1543049019001332,
2.7384905786898255
],
[
5.228761647462657,
3.7301531760618554,
8.849472364624065
],
[
0,
0,
0
],
[
3.74641200973297,
1.0601227812408704,
... | [
[
5.165672277620344,
0,
2.8452656866569446
],
[
1.6811422796441804,
4.884458077961988,
2.8452656866569446
],
[
0,
0,
5.89743157
]
] | [
20,
57,
57,
50,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.248468 | 3.9412 | 0.044203 | 148 | 148 | [
"Ca",
"La",
"O",
"Sn"
] |
mp-5111 | mp-5111 | YbCuGe | # generated using pymatgen
data_YbCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30272462
_cell_length_b 4.30272462
_cell_length_c 7.05644900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000946
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30272462
_cell_length_b 4.30272462
_cell_length_c 7.05644900
_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,
3.5282245
],
[
0,
0,
0
],
[
2.1513620023813216,
1.2420896680041513,
5.2923367500000005
],
[
2.276461242616017e-16,
2.484179336008303,
1.7641122499999997
],
[
2.276461242616017e-16,
2.484179336008303,
5.2923367500000005
],
[
... | [
[
4.302724004762643,
0,
1.2188625107413224e-15
],
[
-2.1513620023813225,
3.7262690040124546,
2.634658966747756e-16
],
[
0,
0,
7.056449
]
] | [
70,
70,
29,
29,
32,
32
] | [
1,
1,
1
] | -0.542638 | 0 | 0 | 194 | 194 | [
"Yb",
"Cu",
"Ge"
] |
mp-755190 | mp-755190 | TaVO4 | # generated using pymatgen
data_TaVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65313118
_cell_length_b 5.65314498
_cell_length_c 5.65314992
_cell_angle_alpha 72.71363387
_cell_angle_beta 107.28598736
_cell_angle_gamma 66.06408149
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70251916
_cell_length_b 6.70251916
_cell_length_c 6.16314100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0.8202931295054222,
3.4463195328472582,
-1.1143664060062108
],
[
4.137462865739444,
2.3120834808580026,
0.032364952669831956
],
[
2.0835312754462314,
1.128896346321184,
2.822654441873045
],
[
2.9276734816050256,
4.5314547909150775,
1.675888686657529
],... | [
[
5.3978010964766305,
0,
-1.679818885408453
],
[
-2.4729913388419833,
4.536708299125466,
-2.29355193346561
],
[
0,
0,
5.65314992
]
] | [
73,
73,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.040962 | 1.8997 | 0 | 109 | 109 | [
"O",
"Ta",
"V"
] |
mp-1178173 | mp-1178173 | Ho2TeO2 | # generated using pymatgen
data_Ho2TeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82898319
_cell_length_b 6.82898319
_cell_length_c 6.82898319
_cell_angle_alpha 146.64742405
_cell_angle_beta 146.64742405
_cell_angle_gamma 47.88611363
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ho2TeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91934600
_cell_length_b 3.91934600
_cell_length_c 12.48268799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.150368084480858,
1.258678309511604,
3.840149868369517
],
[
2.267213114976242,
2.4806772800452457,
0.7394101464430295
],
[
0,
0,
0
],
[
2.731647073992547,
0.9348388973892124,
2.289780007361861
],
[
0.6859341254645529,
2.8045166921676374,
... | [
[
3.754503548256544,
0,
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],
[
-0.3369223487994439,
3.7393555895568498,
-1.124711587504901
],
[
0,
0,
6.828983189999999
]
] | [
67,
67,
52,
8,
8
] | [
1,
1,
1
] | -3.335301 | 1.0335 | 0 | 139 | 139 | [
"Ho",
"O",
"Te"
] |
mp-5427 | mp-5427 | Mg2P2O7 | # generated using pymatgen
data_Mg2P2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31816713
_cell_length_b 5.31816713
_cell_length_c 4.55110048
_cell_angle_alpha 81.56033101
_cell_angle_beta 81.56033101
_cell_angle_gamma 104.15325344
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg2P2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53716601
_cell_length_b 8.39029601
_cell_length_c 4.55110048
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.81570293
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9441954007596893,
1.5811134211798523,
2.917038750352172
],
[
1.5755963890069105,
3.4812520521216945,
0.4327940001585366
],
[
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3.076389169956544
],
[
3.863965604017813,
1.1070532687980021,
0.2734435805541641
],
... | [
[
4.5018164063944015,
0,
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],
[
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5.062365473301547,
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],
[
0,
0,
5.31816713
]
] | [
12,
12,
15,
15,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.979626 | 5.326 | 0.006152 | 12 | 12 | [
"Mg",
"P",
"O"
] |
mp-864973 | mp-864973 | Dy2CdIn | # generated using pymatgen
data_Dy2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30658466
_cell_length_b 5.30658466
_cell_length_c 5.30658466
_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_Dy2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50464400
_cell_length_b 7.50464400
_cell_length_c 7.50464400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5318790409642693,
1.0832020578233807,
2.653292330000001
],
[
4.595637122892807,
3.24960617347014,
7.959876990000001
],
[
3.0637580819285377,
2.1664041156467606,
5.30658466
],
[
0,
0,
0
]
] | [
[
4.595637122892808,
0,
2.6532923300000006
],
[
1.5318790409642682,
4.332808231293519,
2.65329233
],
[
0,
0,
5.3065846599999995
]
] | [
66,
66,
48,
49
] | [
1,
1,
1
] | -0.405384 | 0 | 0 | 225 | 225 | [
"Cd",
"Dy",
"In"
] |
mp-1220090 | mp-1220090 | Ni3(SbTe)2 | # generated using pymatgen
data_Ni3(SbTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46925017
_cell_length_b 6.46925017
_cell_length_c 6.74282924
_cell_angle_alpha 59.44212632
_cell_angle_beta 59.44212632
_cell_angle_gamma 35.65311040
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ni3(SbTe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.31729199
_cell_length_b 3.96094800
_cell_length_c 6.74282924
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.27946791
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.8096326532808742,
4.243518632759025,
7.399914830192594
],
[
3.0923517218898677,
1.3737475951604585,
3.3530604008581864
],
[
3.767372155727509,
0.02420118901818904,
1.2234363082426367
],
[
4.18302140559837,
4.423884076523796,
6.466668474416131
],
[
... | [
[
3.775812529406299,
0,
1.196807746741413
],
[
1.1261867714698097,
5.619036224330148,
3.001555101522713
],
[
0,
0,
6.5545652936317875
]
] | [
28,
28,
28,
51,
51,
52,
52
] | [
1,
1,
1
] | -0.399647 | 0 | 0.039004 | 8 | 8 | [
"Ni",
"Sb",
"Te"
] |
mp-1039262 | mp-1039262 | CaZn3 | # generated using pymatgen
data_CaZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39316089
_cell_length_b 6.39316089
_cell_length_c 4.60418700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000923
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39316089
_cell_length_b 6.39316089
_cell_length_c 4.60418700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4531402500000006,
1.8455464087571598,
3.196580742306264
],
[
1.1510467500000012,
3.6910928175143196,
5.946125262095673e-7
],
[
3.4531402500000015,
4.740376382666794,
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],
[
3.45314025,
1.592531223848596,
0.000003453127505637577
],
... | [
[
4.604187,
0,
2.8192514361129273e-16
],
[
2.119740363895411e-15,
5.536639226271479,
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],
[
0,
0,
6.393160890000001
]
] | [
20,
20,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.201287 | 0 | 0.062136 | 194 | 194 | [
"Ca",
"Zn"
] |
mp-1208115 | mp-1208115 | V2NO5 | # generated using pymatgen
data_V2NO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11195907
_cell_length_b 6.11195907
_cell_length_c 11.65516338
_cell_angle_alpha 88.10304150
_cell_angle_beta 88.10304150
_cell_angle_gamma 34.89316059
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2NO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.66158000
_cell_length_b 3.66493200
_cell_length_c 11.65516338
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.98846846
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-5.25093751943654e-16,
2.5742120990134425,
3.8617955721161854
],
[
1.832466000401106,
3.2530667792110886,
7.591048984915057
],
[
-1.1139967528910917e-15,
0.8156675337005994,
7.640766473950391
],
[
1.8324660004011055,
5.0116113445239305,
3.812078083080853... | [
[
3.6649320008022146,
0,
2.2441236219375685e-16
],
[
-1.8324660004011093,
5.827278878224531,
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],
[
0,
0,
11.65516338
]
] | [
23,
23,
23,
23,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.965253 | 2.3775 | 0.037641 | 12 | 12 | [
"N",
"O",
"V"
] |
mp-1225196 | mp-1225196 | EuZnGa | # generated using pymatgen
data_EuZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85848483
_cell_length_b 5.85848483
_cell_length_c 7.59774981
_cell_angle_alpha 50.13028388
_cell_angle_beta 50.13028388
_cell_angle_gamma 46.61311217
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.76087800
_cell_length_b 4.63582600
_cell_length_c 7.59774981
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.26676977
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.60782916100985,
4.265419309811572,
3.3594735468174792
],
[
2.7597164182261054,
1.114478008969388,
5.350410174115602
],
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4.8357118868566245,
3.253541322608653,
6.391439640782257
],
[
1.531833692379331,
2.1263559961723058,
2.3184440801508246
],
[
... | [
[
4.264977459601113,
0,
1.8168241427563605
],
[
2.102568119634844,
5.3798973187809604,
0.9786504202261151
],
[
0,
0,
5.9144091579506055
]
] | [
63,
63,
30,
30,
31,
31
] | [
1,
1,
1
] | -0.443755 | 0 | 0 | 12 | 12 | [
"Eu",
"Ga",
"Zn"
] |
mp-1106336 | mp-1106336 | Ho7Rh3 | # generated using pymatgen
data_Ho7Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.77828370
_cell_length_b 9.77828370
_cell_length_c 6.16262300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999795
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ho7Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.77828370
_cell_length_b 9.77828370
_cell_length_c 6.16262300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3662157239130024,
5.645494843027412,
-2.0199156691303424e-7
],
[
0.2849042239130005,
2.8227474215137063,
4.889141749004216
],
[
4.604317497728003,
7.415190934218636,
3.0652032152708846
],
[
4.604317497728001,
2.106102660644963,
-7.535477320118941e-8
... | [
[
6.162623,
0,
3.7735182656509296e-16
],
[
3.2421247268952394e-15,
8.468242264541118,
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],
[
0,
0,
9.7782837
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.631263 | 0 | 0 | 186 | 186 | [
"Ho",
"Rh"
] |
mp-1103792 | mp-1103792 | Nb2O2F3 | # generated using pymatgen
data_Nb2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26428400
_cell_length_b 5.79943168
_cell_length_c 7.02718608
_cell_angle_alpha 108.12617429
_cell_angle_beta 110.43038316
_cell_angle_gamma 90.27681621
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nb2O2F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26428400
_cell_length_b 5.79943168
_cell_length_c 7.02718608
_cell_angle_alpha 108.12617429
_cell_angle_beta 110.43038316
_cell_angle_gamma 90.27681621
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.807805748244151,
1.7184970930431474,
0.9285245312245121
],
[
2.4233499098178393,
3.74824303529312,
2.456798280858758
],
[
0.25223974467808424,
1.0206349152202527,
4.293427551717307
],
[
3.978915913383906,
4.446105213116015,
-0.9081047396340368
],
[... | [
[
4.933144821343406,
0,
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],
[
-0.7019891632814161,
5.4667401283362675,
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],
[
0,
0,
7.02718608
]
] | [
41,
41,
41,
41,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.05994 | 0 | 0.000797 | 2 | 2 | [
"F",
"Nb",
"O"
] |
mp-1111151 | mp-1111151 | K3YCl6 | # generated using pymatgen
data_K3YCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93762010
_cell_length_b 7.93762010
_cell_length_c 7.93762010
_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_K3YCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.22549000
_cell_length_b 11.22549000
_cell_length_c 11.22549000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.291393550729991,
1.620259918088298,
3.96881005
],
[
6.874180652189974,
4.860779754264896,
11.90643015
],
[
4.582787101459983,
3.2405198361765972,
7.9376201
],
[
0,
0,
0
],
[
3.3664100006291684,
4.9607368291316,
5.8307931601977
],
[
... | [
[
6.874180652189976,
0,
3.968810050000001
],
[
2.2913935507299903,
6.4810396723531944,
3.9688100500000005
],
[
0,
0,
7.937620099999999
]
] | [
19,
19,
19,
39,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.423346 | 4.6897 | 0.065276 | 225 | 225 | [
"Cl",
"K",
"Y"
] |
mp-1518043 | mp-1518043 | BaSrGdBiO6 | # generated using pymatgen
data_BaSrGdBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10501316
_cell_length_b 6.15728439
_cell_length_c 8.66020104
_cell_angle_alpha 90.09697724
_cell_angle_beta 89.81098865
_cell_angle_gamma 90.02586245
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_BaSrGdBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10501316
_cell_length_b 6.15728439
_cell_length_c 8.66020104
_cell_angle_alpha 89.90302276
_cell_angle_beta 89.81098865
_cell_angle_gamma 89.97413755
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.03769795841464015,
0.17736929479968658,
6.4957181574444
],
[
6.070026923057537,
5.979905663653612,
2.1950441361423407
],
[
3.0046381018085944,
3.3048499117890127,
6.503380465280839
],
[
3.1030867796635833,
2.852425046664286,
2.187381828305903
],
[
... | [
[
6.104979940987489,
0,
0.02013961056157193
],
[
0.00274494048468845,
6.157274958453298,
0.0104216430251684
],
[
0,
0,
8.66020104
]
] | [
56,
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38,
38,
64,
64,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.803752 | 1.4773 | 0.008457 | 2 | 2 | [
"Ba",
"Bi",
"Gd",
"O",
"Sr"
] |
mp-756236 | mp-756236 | Li3Co2(GeO4)2 | # generated using pymatgen
data_Li3Co2(GeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14048100
_cell_length_b 5.61055963
_cell_length_c 6.32182545
_cell_angle_alpha 89.74859147
_cell_angle_beta 89.93616808
_cell_angle_gamma 89.37235998
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li3Co2(GeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14048100
_cell_length_b 5.61055963
_cell_length_c 6.32182545
_cell_angle_alpha 89.74859147
_cell_angle_beta 89.93616808
_cell_angle_gamma 89.37235998
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0.08324645345248773,
3.710190086137105,
4.765871737562729
],
[
0.07519981875350958,
3.7273964753452384,
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],
[
2.591494999249799,
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],
[
5.134854344181147,
0.9398548304111406,
6.306656060170568
],
[... | [
[
5.140477809900211,
0,
0.005726891349857335
],
[
0.06143161150374332,
5.610169288599095,
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],
[
0,
0,
6.32182545
]
] | [
3,
3,
3,
27,
27,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.947824 | 0 | 0.061038 | 1 | 1 | [
"Co",
"Ge",
"Li",
"O"
] |
mp-956096 | mp-956096 | HfFe2 | # generated using pymatgen
data_HfFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94598195
_cell_length_b 4.94598195
_cell_length_c 8.04136200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999932
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94598195
_cell_length_b 4.94598195
_cell_length_c 8.04136200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.0908084324310104e-16,
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],
[
2.472991000417888,
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],
[
2.472991000417888,
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4.5236360276520005
],
[
4.0908084324310104e-16,
2.8555640004561815,
3.51772597234800... | [
[
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],
[
-2.4729910004178857,
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],
[
0,
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8.041362
]
] | [
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26,
26,
26,
26,
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] | [
1,
1,
1
] | -0.331864 | 0 | 0.013807 | 194 | 194 | [
"Fe",
"Hf"
] |
mp-550506 | mp-550506 | KClO3 | # generated using pymatgen
data_KClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52957245
_cell_length_b 4.52957245
_cell_length_c 4.52957264
_cell_angle_alpha 80.01503014
_cell_angle_beta 80.01503014
_cell_angle_gamma 80.01502564
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82401620
_cell_length_b 5.82401620
_cell_length_c 9.10471021
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.09491228998855673,
0.0817850910741375,
0.11308193303751811
],
[
2.6157022232677334,
2.253927753492913,
3.116442177228169
],
[
1.1505526756849573,
2.5909333313429914,
3.255605824055511
],
[
3.0068000469978897,
2.5909333313429914,
1.6976143195720157
],... | [
[
4.46096424569748,
0,
0.7853818042250085
],
[
0.6591895002461244,
4.411991750236683,
0.7853818042250085
],
[
0,
0,
4.52957264
]
] | [
19,
17,
8,
8,
8
] | [
1,
1,
1
] | -1.141862 | 5.3356 | 0.061993 | 160 | 160 | [
"Cl",
"K",
"O"
] |
mp-867133 | mp-867133 | Ba2Sc2O5 | # generated using pymatgen
data_Ba2Sc2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18656300
_cell_length_b 4.18656300
_cell_length_c 8.30715400
_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_Ba2Sc2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18656300
_cell_length_b 4.18656300
_cell_length_c 8.30715400
_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
],
[
0,
0,
4.153577
],
[
2.0932815,
2.0932815,
2.1709999335140004
],
[
2.0932815,
2.0932815,
6.136154066486
],
[
2.0932815,
0,
1.8333556591840003
],
[
2.0932815,
0,
6.473798340816001
],
[
-1.281765244344685... | [
[
4.186563,
0,
2.56353048868937e-16
],
[
-2.56353048868937e-16,
4.186563,
2.56353048868937e-16
],
[
0,
0,
8.307154
]
] | [
56,
56,
21,
21,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.480288 | 1.5402 | 0.027156 | 123 | 123 | [
"Ba",
"Sc",
"O"
] |
mp-1227765 | mp-1227765 | BaSrErCu3O7 | # generated using pymatgen
data_BaSrErCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78149400
_cell_length_b 3.89942700
_cell_length_c 11.66169100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_BaSrErCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78149400
_cell_length_b 3.89942700
_cell_length_c 11.66169100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.8907469999999997,
1.9497135,
2.0968653353280002
],
[
1.8907469999999997,
1.9497135,
9.569315415706999
],
[
1.8907469999999997,
1.9497135,
5.864687727281999
],
[
0,
0,
4.143492105828
],
[
0,
0,
7.586827945706999
],
[
0,
0,
... | [
[
3.781494,
0,
2.3154972615474607e-16
],
[
-2.387710397029383e-16,
3.899427,
2.387710397029383e-16
],
[
0,
0,
11.661691
]
] | [
56,
38,
68,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.211693 | 0 | 0.036697 | 25 | 25 | [
"Ba",
"Cu",
"Er",
"O",
"Sr"
] |
mp-1068250 | mp-1068250 | Ca(FeSi)2 | # generated using pymatgen
data_Ca(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67600324
_cell_length_b 5.67600324
_cell_length_c 5.67600324
_cell_angle_alpha 139.34070985
_cell_angle_beta 139.34070985
_cell_angle_gamma 58.85571842
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca(FeSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94392400
_cell_length_b 3.94392400
_cell_length_c 9.88731400
_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
],
[
2.6467759077096455,
0.9158113413204793,
1.467800101733197
],
[
0.5438192746323772,
2.747434023961438,
1.4678001020832143
],
[
2.0181790766386234,
2.3171492233554236,
-0.22881959764836757
],
[
1.1724161057033997,
1.346096141926493... | [
[
3.69825422424828,
0,
-1.3702015184418121
],
[
-0.507659041906257,
3.663245365281917,
-1.3702015177417775
],
[
0,
0,
5.676003240000001
]
] | [
20,
26,
26,
14,
14
] | [
1,
1,
1
] | -0.419529 | 0 | 0.009615 | 139 | 139 | [
"Ca",
"Fe",
"Si"
] |
mp-1181888 | mp-1181888 | CrH12I(N2Cl)2 | # generated using pymatgen
data_CrH12I(N2Cl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79633185
_cell_length_b 6.79633185
_cell_length_c 6.69563305
_cell_angle_alpha 75.63025167
_cell_angle_beta 104.36974833
_cell_angle_gamma 99.27127171
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_CrH12I(N2Cl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.35681140
_cell_length_b 8.80323600
_cell_length_c 6.69563305
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.00911734
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
3.2430778493354318,
0,
0.8308559130276093
],
[
3.057231900994155,
2.5819967393555143,
6.982971756324725
],
[
3.7524859875722036,
5.698082990954417,
4.269188183882021
],
[
4.889581518534733,
3.9645817419872578,
2.570022067199327
],
[
4.19432743195... | [
[
6.486155698670864,
0,
1.6617118260552188
],
[
1.4606577208580247,
6.546578481342772,
1.0949501474688335
],
[
0,
0,
6.79633185
]
] | [
24,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
53,
7,
7,
7,
7,
17,
17
] | [
1,
1,
1
] | -0.716104 | 2.378 | 0 | 12 | 12 | [
"Cl",
"Cr",
"H",
"I",
"N"
] |
mp-10736 | mp-10736 | Ba3N | # generated using pymatgen
data_Ba3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73687140
_cell_length_b 7.73687140
_cell_length_c 7.09863800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999483
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_Ba3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73687140
_cell_length_b 7.73687140
_cell_length_c 7.09863800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
1.7746595000000027,
6.700327527275826,
1.7620254355274614
],
[
5.323978500000003,
6.700327527275826,
-1.7620266447157371
],
[
5.323978500000001,
1.8242043712660077,
6.683666405456419
],
[
1.7746595000000007,
1.8242043712660077,
1.0532046653348188
],
... | [
[
7.098638,
0,
4.3466621525028847e-16
],
[
2.5652664243486835e-15,
6.700327527275826,
-3.8684363045941375
],
[
0,
0,
7.7368714
]
] | [
56,
56,
56,
56,
56,
56,
7,
7
] | [
1,
1,
1
] | -0.400814 | 0 | 0 | 193 | 193 | [
"Ba",
"N"
] |
mp-753320 | mp-753320 | RbV4O10 | # generated using pymatgen
data_RbV4O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16083734
_cell_length_b 6.16083734
_cell_length_c 9.93959145
_cell_angle_alpha 79.69637710
_cell_angle_beta 79.69637710
_cell_angle_gamma 35.25136852
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbV4O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.74323400
_cell_length_b 3.73096800
_cell_length_c 9.93959145
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.81712014
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8654839993139067,
6.402973161825558e-16,
4.969795725
],
[
-6.747106912827384e-16,
1.0436479857325596,
1.3381755080459796
],
[
-5.999733668993334e-16,
2.379674277636083,
7.925753199558548
],
[
1.8654839993139058,
3.3876112314960936,
0.911883607819494
... | [
[
3.730967998627814,
0,
2.2845590086203793e-16
],
[
-1.8654839993139085,
5.767285509132174,
-1.101954642621958
],
[
0,
0,
9.93959145
]
] | [
37,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.359201 | 0 | 0.031943 | 12 | 12 | [
"O",
"Rb",
"V"
] |
mp-28117 | mp-28117 | VCl3 | # generated using pymatgen
data_VCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43373340
_cell_length_b 7.43373340
_cell_length_c 7.43373380
_cell_angle_alpha 48.38196811
_cell_angle_beta 48.38196811
_cell_angle_gamma 48.38197567
_symmetry_Int_Tables_number 1
_chemical_formula_structural VC... | # generated using pymatgen
data_VCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09238363
_cell_length_b 6.09238363
_cell_length_c 19.64668261
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.591769629217203,
1.698536441867857,
1.664356065611586
],
[
5.183539258434406,
3.397072883735714,
3.328712131223172
],
[
1.9604866679824884,
3.6208482658060372,
7.837136111433829
],
[
2.531135103744581,
0.3525193487545809,
7.131273550049595
],
[
... | [
[
5.5573781020340896,
0,
2.4965340984173787
],
[
2.2179307856175194,
5.095609325603572,
2.496534098417378
],
[
0,
0,
7.4337338
]
] | [
23,
23,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.698949 | 0 | 0 | 148 | 148 | [
"Cl",
"V"
] |
mp-29699 | mp-29699 | TiNb3O6 | # generated using pymatgen
data_TiNb3O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70675782
_cell_length_b 6.70675782
_cell_length_c 6.70675833
_cell_angle_alpha 73.36737243
_cell_angle_beta 73.36737243
_cell_angle_gamma 73.36737485
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiNb3O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01319204
_cell_length_b 8.01319204
_cell_length_c 14.56680075
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.705099542170333,
4.549590681017762,
7.658528787938223
],
[
2.1510974392991886,
1.7154149180846257,
2.8876343949409686
],
[
5.748490695772228,
0.3509029636057241,
3.7813651431750004
],
[
0.7822226666175798,
1.850056153414936,
6.590328167433885
],
[
... | [
[
6.42614527147131,
0,
1.9197024264395957
],
[
1.4300517099982104,
6.2650055991023885,
1.9197024264395957
],
[
0,
0,
6.70675833
]
] | [
22,
22,
41,
41,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.903543 | 0.5509 | 0 | 148 | 148 | [
"Nb",
"O",
"Ti"
] |
mp-1104393 | mp-1104393 | LuZn12 | # generated using pymatgen
data_LuZn12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72665340
_cell_length_b 6.72665340
_cell_length_c 6.72665340
_cell_angle_alpha 99.27610149
_cell_angle_beta 99.27610149
_cell_angle_gamma 132.65760025
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuZn12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71255000
_cell_length_b 8.71255000
_cell_length_c 5.40133400
_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
],
[
3.710167624825124,
3.0803515918323137,
1.6264259072666882
],
[
6.1836127083910295,
3.0803515918323137,
2.71070984559754
],
[
4.946890167131812,
1.5049899661047625e-17,
5.531894576661703
],
[
4.946890166084342,
6.160703183664627,
... | [
[
4.946890167131812,
0,
2.168567876661703
],
[
2.4734450825184355,
6.160703183664627,
1.0842839378716733
],
[
0,
0,
6.7266534
]
] | [
71,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.157715 | 0 | 0 | 139 | 139 | [
"Lu",
"Zn"
] |
mp-23234 | mp-23234 | TmBi | # generated using pymatgen
data_TmBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43240976
_cell_length_b 4.43240976
_cell_length_c 4.43240976
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm... | # generated using pymatgen
data_TmBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26837400
_cell_length_b 6.26837400
_cell_length_c 6.26837400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm... | [
[
2.559052968094725,
1.8095237071553398,
4.432409759999999
],
[
0,
0,
0
]
] | [
[
3.8385794521420866,
0,
2.2162048799999994
],
[
1.279526484047361,
3.619047414310682,
2.21620488
],
[
0,
0,
4.432409759999999
]
] | [
69,
83
] | [
1,
1,
1
] | -0.773099 | 0 | 0 | 225 | 225 | [
"Tm",
"Bi"
] |
mp-978987 | mp-978987 | SrGe3Pd | # generated using pymatgen
data_SrGe3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11174542
_cell_length_b 6.11174542
_cell_length_c 6.11174542
_cell_angle_alpha 136.69224675
_cell_angle_beta 136.69224675
_cell_angle_gamma 62.91190726
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrGe3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51045200
_cell_length_b 4.51045200
_cell_length_c 10.42714600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5311700642381325,
4.139505184101052,
2.782527840146793
],
[
1.4119319629878642,
1.6551736603055007,
3.556359075064545
],
[
2.9913345532818068,
1.0494916667692349,
1.4227959478104706
],
[
0.5648729588837532,
3.1193643114331513,
1.4227959474659615
],
... | [
[
4.192149036388756,
0,
-1.6643508406965148
],
[
-0.6607741524073526,
4.139745289327833,
-1.6643508413855328
],
[
0,
0,
6.11174542
]
] | [
38,
32,
32,
32,
46
] | [
1,
1,
1
] | -0.552929 | 0 | 0 | 107 | 107 | [
"Sr",
"Ge",
"Pd"
] |
mp-6680 | mp-6680 | RbCa2Ta3O10 | # generated using pymatgen
data_RbCa2Ta3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94141900
_cell_length_b 3.94141900
_cell_length_c 15.31271800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_RbCa2Ta3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94141900
_cell_length_b 3.94141900
_cell_length_c 15.31271800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.9707094999999997,
1.9707095,
7.656359
],
[
1.9707094999999997,
1.9707095,
13.01282431999
],
[
1.9707094999999997,
1.9707095,
2.2998936800100003
],
[
0,
0,
0
],
[
0,
0,
4.286826029536
],
[
0,
0,
11.025891970464
],
[
... | [
[
3.941419,
0,
2.413423081224281e-16
],
[
-2.413423081224281e-16,
3.941419,
2.413423081224281e-16
],
[
0,
0,
15.312718
]
] | [
37,
20,
20,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.317155 | 2.239 | 0.026989 | 123 | 123 | [
"Ca",
"O",
"Rb",
"Ta"
] |
mp-569117 | mp-569117 | CsLi2Cl3 | # generated using pymatgen
data_CsLi2Cl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19337534
_cell_length_b 7.19337534
_cell_length_c 7.19337534
_cell_angle_alpha 143.05711743
_cell_angle_beta 136.71946357
_cell_angle_gamma 58.18078802
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CsLi2Cl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55818200
_cell_length_b 5.30551600
_cell_length_c 12.57191600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.834890780007779,
2.444035062479982,
-1.7003673820895033
],
[
0.7010677296622524,
0.9338071405321018,
2.0987465085266113
],
[
2.9687138303533054,
3.9542629844278623,
1.693894067294382
],
[
0.5229489333171805,
3.575862811844337,
1.56552242012181
],
[... | [
[
4.323352194261282,
0,
-1.4441776058377556
],
[
-0.6535706342457236,
4.888070124959964,
-1.956557158341251
],
[
0,
0,
7.19337534
]
] | [
55,
3,
3,
17,
17,
17
] | [
1,
1,
1
] | -2.161635 | 5.2393 | 0.019115 | 71 | 71 | [
"Cl",
"Cs",
"Li"
] |
mp-676154 | mp-676154 | Yb(DyS2)2 | # generated using pymatgen
data_Yb(DyS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22533304
_cell_length_b 7.22533304
_cell_length_c 7.22533304
_cell_angle_alpha 109.40677767
_cell_angle_beta 109.40677767
_cell_angle_gamma 109.60018358
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Yb(DyS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34973000
_cell_length_b 8.34973000
_cell_length_c 8.32981200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.8579551980158888,
4.4228220107696545,
-1.2118855598136244
],
[
5.11517939059679,
2.94854800717977,
-2.908070200943147e-10
],
[
5.121512988241751,
1.4887218888250657,
3.6037201370252276
],
[
2.147342877659414,
0.7371370017949429,
-1.1914440975560503
]... | [
[
6.814813887879295,
0,
-2.4007809606225856
],
[
-3.399268994565012,
5.89709601435954,
-2.4237711193364437
],
[
0,
0,
7.22533304
]
] | [
70,
70,
66,
66,
66,
66,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.39793 | 2.1483 | 0.008876 | 122 | 122 | [
"Dy",
"S",
"Yb"
] |
mp-1120746 | mp-1120746 | Te2Mo | # generated using pymatgen
data_Te2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.45986400
_cell_length_b 6.38513200
_cell_length_c 36.46140505
_cell_angle_alpha 89.99690275
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Te2Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38513200
_cell_length_b 3.45986400
_cell_length_c 36.46140505
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00309725
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.8649659999999998,
3.6941053429385753,
34.38800817643088
],
[
2.594898,
2.6910266477321647,
2.0737420359919962
],
[
2.594898,
0.44821072521712324,
34.98054931291569
],
[
0.8649659999999997,
5.936921265453617,
1.4812008995071901
],
[
0.8649659999... | [
[
3.459864,
0,
2.1185556865425791e-16
],
[
-3.909765727254145e-16,
6.38513199067074,
0.0003451624228762418
],
[
0,
0,
36.46140505
]
] | [
52,
52,
52,
52,
42,
42
] | [
1,
1,
1
] | -0.538037 | 0 | 0.018674 | 11 | 11 | [
"Mo",
"Te"
] |
mp-555119 | mp-555119 | SrTaF7 | # generated using pymatgen
data_SrTaF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33269000
_cell_length_b 4.96983500
_cell_length_c 6.82811883
_cell_angle_alpha 85.46760211
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrTaF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96983500
_cell_length_b 7.33269000
_cell_length_c 6.82811883
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.53239789
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.4606844554130785,
4.664104973425462,
5.4995175000000005
],
[
-0.030426455215945655,
2.142661029448759,
1.8331724999999994
],
[
2.5429286374954834,
1.5014296381479928,
5.4995175000000005
],
[
1.8873293627016496,
5.305336364726228,
1.8331724999999996
]... | [
[
4.969835,
0,
3.043146262520243e-16
],
[
-0.5395769998028672,
6.806766002874221,
4.181016934678635e-16
],
[
0,
0,
7.33269
]
] | [
38,
38,
73,
73,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.857169 | 5.4935 | 0 | 11 | 11 | [
"F",
"Sr",
"Ta"
] |
mp-1211984 | mp-1211984 | La12Ni6Pb | # generated using pymatgen
data_La12Ni6Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94740208
_cell_length_b 8.94740208
_cell_length_c 8.94740208
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_La12Ni6Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.33157000
_cell_length_b 10.33157000
_cell_length_c 10.33157000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.404134762884304,
1.357884903878779,
0.7440242018961453
],
[
0.8137110277809255,
5.947638302424404,
2.238443157442687
],
[
-2.381661457694402,
5.947638302424403,
-0.021026394514663475
],
[
6.5995072483596315,
1.357884903878779,
3.003493753853496
],
... | [
[
8.435691581330461,
0,
-2.982467361322333
],
[
-4.2178457906652325,
7.305523206303183,
-2.9824673593388336
],
[
0,
0,
8.94740208
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
28,
28,
28,
28,
28,
28,
82
] | [
1,
1,
1
] | -0.308559 | 0 | 0 | 204 | 204 | [
"La",
"Ni",
"Pb"
] |
mp-1217057 | mp-1217057 | U2MnNiSe6 | # generated using pymatgen
data_U2MnNiSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91443900
_cell_length_b 6.16679883
_cell_length_c 9.25044034
_cell_angle_alpha 88.97386460
_cell_angle_beta 90.00000000
_cell_angle_gamma 71.49544403
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_U2MnNiSe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.69593119
_cell_length_b 3.91443900
_cell_length_c 9.25044034
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.08208716
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.957217307928691,
2.7510063640331888,
2.2093270025018428
],
[
0.0000016929229287073094,
3.09591633398955,
6.930675319853632
],
[
1.9572195,
0,
4.62522017
],
[
1.9572195,
0,
1.1984512979518916e-16
],
[
-1.389858695816839e-7,
1.628052237573638... | [
[
3.914439,
0,
2.396902595903783e-16
],
[
-1.9572199991483796,
5.846922698022739,
-0.11043801764452614
],
[
0,
0,
9.25044034
]
] | [
92,
92,
25,
28,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.07643 | 0 | 0.030956 | 12 | 12 | [
"Mn",
"Ni",
"Se",
"U"
] |
mp-1105372 | mp-1105372 | Fe5SiB2 | # generated using pymatgen
data_Fe5SiB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50951100
_cell_length_b 5.50951100
_cell_length_c 6.44938653
_cell_angle_alpha 115.28585029
_cell_angle_beta 115.28585029
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Fe5SiB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50951100
_cell_length_b 5.50951100
_cell_length_c 10.27953800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9348081099976562,
0.15863610098727468,
4.156998638357071
],
[
1.8809984153040455,
3.374639728670188,
1.8036961095712094
],
[
3.245228073402866,
0.946635244354118,
2.5984701489448683
],
[
-0.4294215481011648,
2.586640585303345,
3.3622245989834116
],
... | [
[
4.981634403674906,
0,
-2.3533019626141405
],
[
-1.1116897970225657,
4.85600896863214,
-2.353302817505886
],
[
0,
0,
6.449386102554142
]
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.347761 | 0 | 0.001859 | 140 | 140 | [
"B",
"Fe",
"Si"
] |
mp-1227474 | mp-1227474 | BaSrSmCu3O7 | # generated using pymatgen
data_BaSrSmCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79360800
_cell_length_b 3.92789100
_cell_length_c 11.72654300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_BaSrSmCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79360800
_cell_length_b 3.92789100
_cell_length_c 11.72654300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.8968039999999997,
1.9639455,
2.0759616338330003
],
[
1.8968039999999997,
1.9639455,
9.622707373456
],
[
1.8968039999999997,
1.9639455,
5.906214100466
],
[
0,
0,
4.0931381076069995
],
[
0,
0,
7.721178066748
],
[
0,
0,
11.... | [
[
3.793608,
0,
2.322914947209896e-16
],
[
-2.405139570274848e-16,
3.927891,
2.405139570274848e-16
],
[
0,
0,
11.726543
]
] | [
56,
38,
62,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.18334 | 0 | 0.032337 | 25 | 25 | [
"Ba",
"Cu",
"O",
"Sm",
"Sr"
] |
mp-1227471 | mp-1227471 | Ca2NdNbO6 | # generated using pymatgen
data_Ca2NdNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66302420
_cell_length_b 5.95003400
_cell_length_c 8.22281823
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.17348460
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2NdNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66302420
_cell_length_b 5.95003400
_cell_length_c 9.97008479
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.43732322
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.658405549024901,
5.929250531238,
4.091060982026784
],
[
2.826906428725888,
2.9958004687619995,
8.211043555624348
],
[
2.912967012988256,
5.61751634991,
2.004915159105745
],
[
0.081467892689243,
3.3075346500899996,
6.124897732703311
],
[
2.74242... | [
[
5.662998240598026,
0,
-0.017146917195131766
],
[
-3.643345046458961e-16,
5.950034,
3.643345046458961e-16
],
[
0,
0,
8.22281823
]
] | [
20,
20,
20,
20,
60,
60,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.444372 | 3.5065 | 0.002393 | 7 | 7 | [
"Ca",
"Nb",
"Nd",
"O"
] |
mvc-9241 | mvc-9241 | CaPrTi2O6 | # generated using pymatgen
data_CaPrTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50420100
_cell_length_b 5.55026100
_cell_length_c 7.83562600
_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_CaPrTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50420100
_cell_length_b 5.55026100
_cell_length_c 7.83562600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.6947907591880003,
1.150674560259,
2.354668397346461e-16
],
[
5.446891259188,
4.399586439740999,
3.9178130000000007
],
[
0.05320360686599975,
3.9346022239439997,
2.441826823161309e-16
],
[
2.8053041068659996,
1.6156587760560002,
3.9178130000000007
],
... | [
[
5.504201,
0,
3.37035106825683e-16
],
[
-3.398554684041194e-16,
5.550261,
3.398554684041194e-16
],
[
0,
0,
7.835626
]
] | [
20,
20,
59,
59,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.586539 | 0 | 0 | 31 | 31 | [
"Ca",
"O",
"Pr",
"Ti"
] |
mp-1218192 | mp-1218192 | Ta3(InSe3)2 | # generated using pymatgen
data_Ta3(InSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49436487
_cell_length_b 3.49436487
_cell_length_c 25.93363200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001649
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ta3(InSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49436487
_cell_length_b 3.49436487
_cell_length_c 25.93363200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.7471819995212903,
1.0087363329785386,
25.933632
],
[
1.7471819995212903,
1.0087363329785386,
8.633254225536001
],
[
1.7471819995212903,
1.0087363329785386,
17.300377774463996
],
[
1.7471819995212903,
1.0087363329785386,
21.586273533312
],
[
1.7... | [
[
3.4943639990425797,
0,
9.89872757955824e-16
],
[
-1.7471819995212903,
3.0262089989356165,
2.1396813765492288e-16
],
[
0,
0,
25.933632
]
] | [
73,
73,
73,
49,
49,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.936022 | 0 | 0.009914 | 187 | 187 | [
"In",
"Se",
"Ta"
] |
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