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-867769 | mp-867769 | ScZnRh2 | # generated using pymatgen
data_ScZnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42323010
_cell_length_b 4.42323010
_cell_length_c 4.42323010
_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_ScZnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25539200
_cell_length_b 6.25539200
_cell_length_c 6.25539200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5537530889226545,
1.805776126653302,
4.423230099999999
],
[
0,
0,
0
],
[
3.8306296333839818,
2.7086641899799524,
6.634845149999999
],
[
1.276876544461327,
0.9028880633266503,
2.2116150499999994
]
] | [
[
3.830629633383982,
0,
2.2116150500000002
],
[
1.2768765444613266,
3.611552253306603,
2.21161505
],
[
0,
0,
4.423230099999999
]
] | [
21,
30,
45,
45
] | [
1,
1,
1
] | -0.775274 | 0 | 0 | 225 | 225 | [
"Sc",
"Zn",
"Rh"
] |
mp-1208792 | mp-1208792 | Sr2PrTlCu2O7 | # generated using pymatgen
data_Sr2PrTlCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86703800
_cell_length_b 3.86703800
_cell_length_c 12.33872600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr2PrTlCu2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86703800
_cell_length_b 3.86703800
_cell_length_c 12.33872600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.9335189999999998,
1.933519,
2.505859524614
],
[
1.9335189999999998,
1.933519,
9.832866475386
],
[
1.9335189999999998,
1.933519,
6.169363
],
[
0,
0,
0
],
[
0,
0,
4.379001518674
],
[
0,
0,
7.959724481326
],
[
0,
... | [
[
3.867038,
0,
2.367877854440591e-16
],
[
-2.367877854440591e-16,
3.867038,
2.367877854440591e-16
],
[
0,
0,
12.338726
]
] | [
38,
38,
59,
81,
29,
29,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.205214 | 0 | 0.011137 | 123 | 123 | [
"Cu",
"O",
"Pr",
"Sr",
"Tl"
] |
mp-849223 | mp-849223 | LiNb(TeO4)3 | # generated using pymatgen
data_LiNb(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67605300
_cell_length_b 4.96850700
_cell_length_c 5.23559359
_cell_angle_alpha 89.64483700
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_LiNb(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96850700
_cell_length_b 8.67605300
_cell_length_c 5.23559359
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.35516300
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.03245399981733188,
5.235493002339411,
6.280117583785
],
[
5.542770864042775e-35,
8.941621444383325e-33,
0.95219681675
],
[
2.4842535,
1.2048464688125994e-19,
3.616291679088999
],
[
0.01622699990866594,
2.6177465011697056,
7.978168648785998
],
[
... | [
[
4.968507,
0,
3.042333097045609e-16
],
[
0.03245399981733188,
5.235493002339411,
3.2058764658149496e-16
],
[
0,
0,
8.676053
]
] | [
3,
41,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.800355 | 1.4546 | 0.014995 | 3 | 3 | [
"Li",
"Nb",
"O",
"Te"
] |
mp-1227149 | mp-1227149 | Ce2Fe17C | # generated using pymatgen
data_Ce2Fe17C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47467078
_cell_length_b 6.47467078
_cell_length_c 6.48733668
_cell_angle_alpha 83.32950826
_cell_angle_beta 83.32950826
_cell_angle_gamma 83.06727879
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ce2Fe17C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.69344401
_cell_length_b 8.58618601
_cell_length_c 6.48733668
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.92697738
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.740120512270012,
4.250150786375261,
5.183341821503672
],
[
2.3896064024717716,
2.142601122545939,
2.808180307057245
],
[
4.801813709196351,
1.8168264852673146,
7.239429404280459
],
[
0.5011315313911187,
4.554528883014726,
2.394652060598117
],
[
... | [
[
6.4308411769744565,
0,
0.7520927242804585
],
[
0.6988857377673278,
6.392751908921199,
0.7520927242804585
],
[
0,
0,
6.48733668
]
] | [
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58,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6
] | [
1,
1,
1
] | -0.009502 | 0 | 0.028223 | 12 | 12 | [
"C",
"Ce",
"Fe"
] |
mp-571438 | mp-571438 | Be12V | # generated using pymatgen
data_Be12V
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50427370
_cell_length_b 5.50427370
_cell_length_c 5.50427370
_cell_angle_alpha 98.17200322
_cell_angle_beta 98.17200322
_cell_angle_gamma 135.70137115
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Be12V
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20977800
_cell_length_b 7.20977800
_cell_length_c 4.15046000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
1.5146028751513134,
1.0807986760120294,
1.7834470729904424
],
[
0.6709045739527216,
1.7794858413969692,
3.856105955828159
],
[
2.5929918800601826,
3.318597073363006,
4.6385124618087294
],
[
3.1732700381677392,
1.7794858413969692,
3.2129807560945296
],
... | [
[
3.844174612819753,
0,
1.5648130122073431
],
[
1.9220873054081695,
5.098082914759975,
0.7824065056959164
],
[
0,
0,
5.5042737
]
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
23
] | [
1,
1,
1
] | -0.102487 | 0 | 0 | 139 | 139 | [
"Be",
"V"
] |
mp-28006 | mp-28006 | Ca(Cu2As)2 | # generated using pymatgen
data_Ca(Cu2As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.90480389
_cell_length_b 7.90480389
_cell_length_c 7.90480383
_cell_angle_alpha 30.54172004
_cell_angle_beta 30.54172004
_cell_angle_gamma 30.54172545
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca(Cu2As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16397363
_cell_length_b 4.16397363
_cell_length_c 22.59108877
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
0.8474711958758309,
0.5136172608965962,
4.800768809411974
],
[
3.3090585248075475,
2.005483589211217,
3.689510132009301
],
[
5.028238217890998,
3.0474073374726838,
5.297469892282738
],
[
2.5666508889592814,
1.5555410091580624,
... | [
[
4.016949612468743,
0,
1.0967174358473555
],
[
1.8587598012980855,
3.5610245983692788,
1.0967174358473555
],
[
0,
0,
7.90480383
]
] | [
20,
29,
29,
29,
29,
33,
33
] | [
1,
1,
1
] | -0.343784 | 0 | 0.004056 | 166 | 166 | [
"Ca",
"Cu",
"As"
] |
mvc-2131 | mvc-2131 | Ca(WO3)2 | # generated using pymatgen
data_Ca(WO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51868500
_cell_length_b 5.58303305
_cell_length_c 7.81652504
_cell_angle_alpha 89.79225458
_cell_angle_beta 89.97646310
_cell_angle_gamma 89.99250839
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca(WO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51868500
_cell_length_b 5.58303305
_cell_length_c 7.81652504
_cell_angle_alpha 89.79225458
_cell_angle_beta 89.97646310
_cell_angle_gamma 89.99250839
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.806646550486469,
3.016649226996271,
1.972889496275076
],
[
0.04788564500821768,
5.336763835094288,
5.877151763290131
],
[
2.7676170514837986,
0.017608770343099447,
7.807986422944459
],
[
0.0017194487311863712,
2.7566211741332847,
7.823980344896458
],... | [
[
5.518684534350799,
0,
0.002267055870904116
],
[
0.0007216840225815823,
5.5829963040898685,
0.02024314904751472
],
[
0,
0,
7.81652504
]
] | [
20,
20,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.44124 | 1.1785 | 0.054949 | 1 | 1 | [
"Ca",
"O",
"W"
] |
mp-1105570 | mp-1105570 | TaMnSi | # generated using pymatgen
data_TaMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27117210
_cell_length_b 7.27117210
_cell_length_c 7.27117210
_cell_angle_alpha 127.79365443
_cell_angle_beta 121.99095764
_cell_angle_gamma 81.80138784
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39847000
_cell_length_b 7.05127200
_cell_length_c 10.99176600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0836582291132157,
2.6584465574222547,
-0.04173287307039578
],
[
-0.3653063004932723,
3.2765795237794073,
2.231181259102829
],
[
0.26281201879790184,
0.18249018194478936,
3.8236005437211587
],
[
1.210215242812573,
5.752535899256873,
-1.513951997630468
... | [
[
5.745846613487644,
0,
-2.8152557630283357
],
[
-1.6751910480787666,
5.935026081201662,
-3.419011138276928
],
[
0,
0,
7.2711721
]
] | [
73,
73,
73,
73,
73,
73,
25,
25,
25,
25,
25,
25,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.547555 | 0 | 0 | 46 | 46 | [
"Mn",
"Si",
"Ta"
] |
mp-753707 | mp-753707 | Bi3O5 | # generated using pymatgen
data_Bi3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72979664
_cell_length_b 6.72979664
_cell_length_c 8.30862702
_cell_angle_alpha 71.21979172
_cell_angle_beta 71.21979172
_cell_angle_gamma 50.36880005
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_Bi3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.18016400
_cell_length_b 5.72750000
_cell_length_c 8.30862702
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.83977086
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.021793137497355248,
3.5891054562971254,
-0.05124335016360048
],
[
-0.02179313749735388,
3.5891054562971254,
4.103070159836401
],
[
0,
0,
0
],
[
0,
0,
4.15431351
],
[
2.8419568621550577,
2.102557044372288,
6.193288561479764
],
[
... | [
[
5.7274999993048255,
0,
3.507082270632561e-16
],
[
-2.8637499996524127,
5.691662500669412,
-2.166581808683836
],
[
0,
0,
8.30862702
]
] | [
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.532433 | 0 | 0.059433 | 15 | 15 | [
"Bi",
"O"
] |
mp-1208999 | mp-1208999 | ScAgSn | # generated using pymatgen
data_ScAgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41511581
_cell_length_b 8.41511581
_cell_length_c 8.41511581
_cell_angle_alpha 129.42777156
_cell_angle_beta 117.04488750
_cell_angle_gamma 84.84827878
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ScAgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18884400
_cell_length_b 8.78815000
_cell_length_c 12.42359199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.915065131461006,
3.292531389510325,
12.149644567821328
],
[
2.3090627000431705,
3.8820454327816325,
2.952749200558743
],
[
1.4657324539528012,
0.1471578923599224,
5.130050106768857
],
[
7.061263172202224,
7.027433279100029,
10.115424425242203
],
[
... | [
[
6.500052776821011,
0,
3.070633796621973
],
[
2.1677838251183466,
7.174583996875955,
3.826255591964377
],
[
0,
0,
8.415115810274322
]
] | [
21,
21,
21,
21,
21,
21,
47,
47,
47,
47,
47,
47,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.460733 | 0 | 0 | 46 | 46 | [
"Ag",
"Sc",
"Sn"
] |
mp-1226727 | mp-1226727 | CdInAgTe3 | # generated using pymatgen
data_CdInAgTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06604210
_cell_length_b 8.06604210
_cell_length_c 6.60724511
_cell_angle_alpha 65.86033626
_cell_angle_beta 65.86033626
_cell_angle_gamma 33.48476014
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CdInAgTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.44823999
_cell_length_b 4.64715200
_cell_length_c 6.60724511
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.28148803
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.2217712109532395,
2.0051006061772685,
4.061458478080163
],
[
2.426068761307627,
3.914873574221067,
-0.0012117531377713981
],
[
4.442938424595717,
0.03229166984904768,
6.703343338443614
],
[
2.0272248900407477,
1.467296436617311,
-1.3270637685272382
]... | [
[
4.450157740495669,
0,
-1.3387000361772525
],
[
-0.8128521248357498,
5.974407002599016,
-2.7021140490484044
],
[
0,
0,
8.0660421
]
] | [
48,
49,
47,
52,
52,
52
] | [
1,
1,
1
] | -0.540389 | 0.005 | 0.014358 | 8 | 8 | [
"Ag",
"Cd",
"In",
"Te"
] |
mp-1227701 | mp-1227701 | BaSrCaWO6 | # generated using pymatgen
data_BaSrCaWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93057098
_cell_length_b 5.93057098
_cell_length_c 5.98633769
_cell_angle_alpha 60.22622977
_cell_angle_beta 60.22622977
_cell_angle_gamma 60.32128729
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaSrCaWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.25538200
_cell_length_b 5.95934800
_cell_length_c 5.98633769
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.05267460
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.288967158910127,
1.2121127772331883,
-1.46166731443085
],
[
-2.4741252516354626,
3.654780177298549,
4.518441121967015
],
[
-0.814391629514129,
4.855152375093755,
1.4841621534096088
],
[
0.875366144474419,
2.4285019244603445,
4.490863714580027
],
[
... | [
[
5.154000461826328,
0,
-2.9339310469593767
],
[
-3.3993425251115155,
4.8595113567807875,
-0.03594327621629244
],
[
0,
0,
5.979012027525991
]
] | [
56,
38,
20,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.027073 | 3.4249 | 0.014144 | 8 | 8 | [
"Ba",
"Ca",
"O",
"Sr",
"W"
] |
mp-1102387 | mp-1102387 | MgNiGe | # generated using pymatgen
data_MgNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47975500
_cell_length_b 4.10650400
_cell_length_c 6.93888100
_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_MgNiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10650400
_cell_length_b 6.47975500
_cell_length_c 6.93888100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0798779999999994,
6.46438502114,
4.772014180201001
],
[
3.079878,
3.2245075211399996,
5.636307319799
],
[
1.026626,
0.015369978859999545,
2.166866819798999
],
[
1.0266259999999998,
3.2552474788599994,
1.3025736802010004
],
[
3.0798779999999994,... | [
[
4.106504,
0,
2.5145084896429014e-16
],
[
-3.9677056100045286e-16,
6.479755,
3.9677056100045286e-16
],
[
0,
0,
6.938881
]
] | [
12,
12,
12,
12,
28,
28,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.368613 | 0 | 0 | 62 | 62 | [
"Ge",
"Mg",
"Ni"
] |
mp-1226503 | mp-1226503 | CeSmB12 | # generated using pymatgen
data_CeSmB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82180400
_cell_length_b 5.82180400
_cell_length_c 4.11741500
_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_CeSmB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82180400
_cell_length_b 5.82180400
_cell_length_c 4.11741500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.7824134084658138e-16,
2.910902,
2.910902
],
[
0,
0,
0
],
[
0.8194108765649997,
5.821804,
2.910902
],
[
0.8194108765649998,
2.9109019999999997,
2.284157862051741e-16
],
[
2.0587075,
0.8793078107479999,
3.78498765256
],
[
2.05870... | [
[
4.117415,
0,
2.52118955025565e-16
],
[
-3.5648268169316286e-16,
5.821804,
3.5648268169316286e-16
],
[
0,
0,
5.821804
]
] | [
58,
62,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.486305 | 0 | 0 | 123 | 123 | [
"B",
"Ce",
"Sm"
] |
mp-28633 | mp-28633 | Re(TeCl6)2 | # generated using pymatgen
data_Re(TeCl6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76787727
_cell_length_b 7.23238150
_cell_length_c 11.30611781
_cell_angle_alpha 71.91776943
_cell_angle_beta 88.41772774
_cell_angle_gamma 63.12759226
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Re(TeCl6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76787727
_cell_length_b 7.23238150
_cell_length_c 11.37434540
_cell_angle_alpha 70.89317191
_cell_angle_beta 74.93225576
_cell_angle_gamma 63.12759226
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
3.3557502041231526,
3.029114384665022,
9.732030820530756
],
[
6.617859633265075,
3.051588663129671,
4.005762322435048
],
[
8.901318812325545,
4.403018834798994,
8.44057266160974
],
[
1.072291025062683,
1.6776842129956993,
5.2... | [
[
6.765296721406353,
0,
0.1868769999520704
],
[
3.2083131159818756,
6.080703047794693,
2.2447983330137347
],
[
0,
0,
11.30611781
]
] | [
75,
52,
52,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.085479 | 0.8927 | 0.014441 | 2 | 2 | [
"Cl",
"Re",
"Te"
] |
mp-22908 | mp-22908 | BiCl3 | # generated using pymatgen
data_BiCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78816500
_cell_length_b 8.37319200
_cell_length_c 8.81509200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | # generated using pymatgen
data_BiCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78816500
_cell_length_b 8.37319200
_cell_length_c 8.81509200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | [
[
3.3143894429,
4.561832226288,
6.611319000000001
],
[
3.4737755570999993,
3.8113597737119997,
2.2037730000000004
],
[
0.07969305709999998,
0.37523622628799996,
6.611319
],
[
6.708471942899999,
7.9979557737119995,
2.203773000000001
],
[
4.298632638... | [
[
6.788165,
0,
4.1565522696670464e-16
],
[
-5.127101390723112e-16,
8.373192,
5.127101390723112e-16
],
[
0,
0,
8.815092
]
] | [
83,
83,
83,
83,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.391911 | 3.426 | 0 | 62 | 62 | [
"Bi",
"Cl"
] |
mp-11914 | mp-11914 | NaLa2IrO6 | # generated using pymatgen
data_NaLa2IrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02085200
_cell_length_b 5.63112800
_cell_length_c 9.82039196
_cell_angle_alpha 55.71531504
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaLa2IrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63112800
_cell_length_b 6.02085200
_cell_length_c 9.82039196
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.28468496
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.815353395189399,
3.010426,
4.022910615736285
],
[
0,
0,
0
],
[
2.7150198308916393,
5.60351664362,
2.0237195000980353
],
[
0.10033356429776043,
2.5930906436199996,
1.9991911156382498
],
[
5.530373226081037,
3.42776135638,
6.0466301158343... | [
[
5.630706790378797,
0,
-0.06887374801855164
],
[
-3.6867085649699696e-16,
6.020852,
3.6867085649699696e-16
],
[
0,
0,
8.114694979491121
]
] | [
11,
11,
57,
57,
57,
57,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.703508 | 0 | 0 | 14 | 14 | [
"Ir",
"La",
"Na",
"O"
] |
mp-864789 | mp-864789 | Yb2SnHg | # generated using pymatgen
data_Yb2SnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36424781
_cell_length_b 5.36424781
_cell_length_c 5.36424781
_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_Yb2SnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58619200
_cell_length_b 7.58619200
_cell_length_c 7.58619200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.645574875655042,
3.284917497085531,
8.046371715
],
[
1.5485249585516803,
1.0949724990285095,
2.6821239049999996
],
[
0,
0,
0
],
[
3.097049917103361,
2.1899449980570207,
5.36424781
]
] | [
[
4.645574875655041,
0,
2.6821239049999996
],
[
1.5485249585516814,
4.379889996114041,
2.6821239049999996
],
[
0,
0,
5.36424781
]
] | [
70,
70,
50,
80
] | [
1,
1,
1
] | -0.720422 | 0.027 | 0 | 225 | 225 | [
"Yb",
"Sn",
"Hg"
] |
mp-22086 | mp-22086 | Ba3WO6 | # generated using pymatgen
data_Ba3WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42579893
_cell_length_b 6.42579893
_cell_length_c 6.42579893
_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_Ba3WO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.08745200
_cell_length_b 9.08745200
_cell_length_c 9.08745200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8549683709969544,
1.31166071401851,
3.2128994650000005
],
[
3.709936741993909,
2.62332142803702,
6.425798929999999
],
[
5.564905112990863,
3.9349821420555298,
9.638698394999999
],
[
0,
0,
0
],
[
4.769220140188461,
1.1252684799136246,
4.... | [
[
5.564905112990864,
0,
3.212899464999999
],
[
1.854968370996953,
5.24664285607404,
3.2128994650000005
],
[
0,
0,
6.425798929999999
]
] | [
56,
56,
56,
74,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.797659 | 2.987 | 0.067516 | 225 | 225 | [
"Ba",
"O",
"W"
] |
mp-754224 | mp-754224 | BaSr2I6 | # generated using pymatgen
data_BaSr2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88820700
_cell_length_b 7.88820700
_cell_length_c 15.26868200
_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_BaSr2I6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88820700
_cell_length_b 7.88820700
_cell_length_c 15.26868200
_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
],
[
3.9441034999999998,
3.9441035,
7.634341000000001
],
[
0,
0,
5.072821101634
],
[
0,
0,
10.195860898366
],
[
3.9441034999999998,
3.9441035,
2.5615198983660004
],
[
3.9441034999999998,
3.9441035,
12.7071621016340... | [
[
7.888207,
0,
4.830133726780873e-16
],
[
-4.830133726780873e-16,
7.888207,
4.830133726780873e-16
],
[
0,
0,
15.268682
]
] | [
56,
56,
38,
38,
38,
38,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.971877 | 3.7641 | 0.019809 | 136 | 136 | [
"Ba",
"I",
"Sr"
] |
mp-8861 | mp-8861 | Rb2MgF4 | # generated using pymatgen
data_Rb2MgF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59337592
_cell_length_b 7.59337592
_cell_length_c 7.59337592
_cell_angle_alpha 148.44413533
_cell_angle_beta 148.44413533
_cell_angle_gamma 45.23015821
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Rb2MgF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12942400
_cell_length_b 4.12942400
_cell_length_c 14.01902801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3705515380952256,
2.56800813269011,
0.7963078649901928
],
[
1.2860254343699455,
1.3931457389709316,
4.551407788622855
],
[
0,
0,
0
],
[
-0.15863093114251872,
1.9805769358305207,
-0.5614150666338156
],
[
1.6696575550900665,
3.961153871661042... | [
[
3.9738388347502083,
0,
-1.12283013311932
],
[
-0.31726186228503755,
3.9611538716610424,
-1.1228301332676316
],
[
0,
0,
7.59337592
]
] | [
37,
37,
12,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.344639 | 6.2488 | 0 | 139 | 139 | [
"Rb",
"Mg",
"F"
] |
mp-2436 | mp-2436 | EuZn5 | # generated using pymatgen
data_EuZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45044043
_cell_length_b 5.45044043
_cell_length_c 4.27652700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000524
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuZn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45044043
_cell_length_b 5.45044043
_cell_length_c 4.27652700
_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
],
[
2.1382635,
7.266870112937451e-17,
2.725220215
],
[
1.2047790072116749e-15,
3.1468130833053714,
2.877925932176669e-7
],
[
6.023895036058373e-16,
1.5734065416526852,
2.7252203588962973
],
[
2.1382635000000008,
2.360109812479028,
... | [
[
4.276527,
0,
2.6186175510086164e-16
],
[
1.8071685108175123e-15,
4.720219624958057,
-2.7252197833111103
],
[
0,
0,
5.45044043
]
] | [
63,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | -0.261025 | 0 | 0 | 191 | 191 | [
"Eu",
"Zn"
] |
mp-1092278 | mp-1092278 | Mn(BMo)2 | # generated using pymatgen
data_Mn(BMo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79346400
_cell_length_b 5.79346400
_cell_length_c 3.13735300
_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_Mn(BMo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79346400
_cell_length_b 5.79346400
_cell_length_c 3.13735300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.7737367858938552e-16,
2.896732,
2.896732
],
[
0,
0,
0
],
[
-4.04475841708091e-17,
0.660559178352,
3.557291178352
],
[
-3.1429977300796188e-16,
5.132904821648,
2.236172821648
],
[
-2.1782126276019453e-16,
3.557291178351999,
5.1329048216... | [
[
3.137353,
0,
1.921074654622673e-16
],
[
-3.547473571787711e-16,
5.793464,
3.547473571787711e-16
],
[
0,
0,
5.793464
]
] | [
25,
25,
5,
5,
5,
5,
42,
42,
42,
42
] | [
1,
1,
1
] | -0.462005 | 0 | 0 | 127 | 127 | [
"B",
"Mn",
"Mo"
] |
mp-1007908 | mp-1007908 | DyTlTe2 | # generated using pymatgen
data_DyTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63314304
_cell_length_b 8.63314304
_cell_length_c 8.63314254
_cell_angle_alpha 29.85069480
_cell_angle_beta 29.85069480
_cell_angle_gamma 29.85069738
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyTlTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44710975
_cell_length_b 4.44710975
_cell_length_c 24.72751605
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
3.1464779224334447,
1.9027152589124336,
5.461969607693282
],
[
4.6413758763374195,
2.8066990838522496,
8.486858258169416
],
[
1.65157996852947,
0.9987314339726188,
2.4370809572171495
]
] | [
[
4.297074063816283,
0,
1.1453983376932826
],
[
1.9958817810506062,
3.805430517824868,
1.1453983376932826
],
[
0,
0,
8.63314254
]
] | [
66,
81,
52,
52
] | [
1,
1,
1
] | -1.261337 | 0.8362 | 0 | 166 | 166 | [
"Dy",
"Tl",
"Te"
] |
mp-571011 | mp-571011 | CsI4 | # generated using pymatgen
data_CsI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.08920300
_cell_length_b 10.71120600
_cell_length_c 11.72064705
_cell_angle_alpha 67.20052188
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsI4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.71120600
_cell_length_b 9.08920300
_cell_length_c 11.72064705
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.79947812
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4169313513989996,
2.692683183774209,
7.018936608602014
],
[
7.961532851399,
7.181620743581555,
6.411364631863793
],
[
5.672271648600999,
7.181620743581555,
0.5510411068637938
],
[
1.1276701486010001,
2.692683183774209,
1.1586130836020143
],
[
5... | [
[
9.089203,
0,
5.565531680375259e-16
],
[
-6.046267349222187e-16,
9.874303927355763,
-4.150669334534194
],
[
0,
0,
11.72064705
]
] | [
55,
55,
55,
55,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.978285 | 1.7847 | 0 | 14 | 14 | [
"Cs",
"I"
] |
mp-1207263 | mp-1207263 | Zr6FeSn2 | # generated using pymatgen
data_Zr6FeSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48078800
_cell_length_b 8.03660740
_cell_length_c 8.03660740
_cell_angle_alpha 119.99999509
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zr6FeSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03660740
_cell_length_b 8.03660740
_cell_length_c 3.48078800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7403939999999998,
5.285485244190778,
-3.0515766304934666
],
[
1.7403939999999998,
1.6744212688024158,
0.9667273789590574
],
[
1.740394,
6.19415437688568e-17,
6.1031523551006
],
[
-1.6684566192443863e-16,
2.724796439930323,
6.463445286250459
],
[
... | [
[
3.480788,
0,
2.1313679413552587e-16
],
[
-4.261713616750966e-16,
6.959906512993195,
-4.0183042964338105
],
[
0,
0,
8.0366074
]
] | [
40,
40,
40,
40,
40,
40,
26,
50,
50
] | [
1,
1,
1
] | -0.396136 | 0 | 0 | 189 | 189 | [
"Fe",
"Sn",
"Zr"
] |
mp-1070544 | mp-1070544 | CrGa4 | # generated using pymatgen
data_CrGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91297944
_cell_length_b 4.91297944
_cell_length_c 4.91297944
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CrGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67302000
_cell_length_b 5.67302000
_cell_length_c 5.67302000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
0
],
[
1.1580003595093171,
2.0057154574085274,
0.8188299064851442
],
[
-1.1580003595093176,
2.005715457408528,
-0.8188299064851449
],
[
2.6097439284787732e-18,
4.520209077867574e-18,
2.45648972
],
[
-6.310506873698345e-16,
4.01143091481... | [
[
4.63200143803727,
0,
-1.6376598140594212
],
[
-2.3160007190186356,
4.011430914817056,
-1.63765981297029
],
[
0,
0,
4.91297944
]
] | [
24,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.156328 | 0 | 0 | 229 | 229 | [
"Cr",
"Ga"
] |
mp-1112617 | mp-1112617 | Cs2PrCuCl6 | # generated using pymatgen
data_Cs2PrCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57124262
_cell_length_b 7.57124262
_cell_length_c 7.57124262
_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_Cs2PrCuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.70735400
_cell_length_b 10.70735400
_cell_length_c 10.70735400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.1856294823784834,
1.54547342815107,
3.7856213100000007
],
[
6.55688844713545,
4.636420284453208,
11.356863929999998
],
[
4.371258964756967,
3.0909468563021396,
7.57124262
],
[
0,
0,
0
],
[
3.243487265626563,
4.685856888472905,
5.6178847... | [
[
6.556888447135451,
0,
3.785621309999999
],
[
2.185629482378482,
6.1818937126042774,
3.7856213100000002
],
[
0,
0,
7.571242619999999
]
] | [
55,
55,
59,
29,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.140874 | 2.3993 | 0.053706 | 225 | 225 | [
"Cl",
"Cs",
"Cu",
"Pr"
] |
mp-1209191 | mp-1209191 | RbPbCl3 | # generated using pymatgen
data_RbPbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72307600
_cell_length_b 5.72307600
_cell_length_c 5.72307600
_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_RbPbCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72307600
_cell_length_b 5.72307600
_cell_length_c 5.72307600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.861538,
2.861538,
2.8615380000000004
],
[
0,
0,
0
],
[
2.861538,
0,
1.7521866761692593e-16
],
[
-1.7521866761692593e-16,
2.861538,
1.7521866761692593e-16
],
[
0,
0,
2.861538
]
] | [
[
5.723076,
0,
3.5043733523385187e-16
],
[
-3.5043733523385187e-16,
5.723076,
3.5043733523385187e-16
],
[
0,
0,
5.723076
]
] | [
37,
82,
17,
17,
17
] | [
1,
1,
1
] | -1.828409 | 3.091 | 0.038353 | 221 | 221 | [
"Cl",
"Pb",
"Rb"
] |
mvc-3992 | mvc-3992 | Ca2Ni2O5 | # generated using pymatgen
data_Ca2Ni2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78554700
_cell_length_b 5.35035600
_cell_length_c 10.31448400
_cell_angle_alpha 90.00342271
_cell_angle_beta 90.00002624
_cell_angle_gamma 90.00002584
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2Ni2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78554700
_cell_length_b 5.35035600
_cell_length_c 10.31448400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.892770186126044,
1.0457912826059006,
1.3357872841782892
],
[
1.8927716560490746,
4.3048964299183865,
8.979757262012027
],
[
1.8927713924108995,
3.7203593372494286,
3.8207578243650175
],
[
1.8927704494577533,
1.6296488800640712,
6.493208565181913
],
... | [
[
3.785546999999603,
0,
-0.000001733683599638602
],
[
0.000002413119902520765,
5.350355990452879,
0.0003196172061813
],
[
0,
0,
10.314484
]
] | [
20,
20,
20,
20,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.951951 | 0 | 0.075429 | 55 | 55 | [
"Ca",
"Ni",
"O"
] |
mp-1226773 | mp-1226773 | CdAg2SnS4 | # generated using pymatgen
data_CdAg2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14278400
_cell_length_b 6.82898300
_cell_length_c 7.24521873
_cell_angle_alpha 89.88060370
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CdAg2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82898300
_cell_length_b 4.14278400
_cell_length_c 7.24521873
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.11939630
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-4.963358981296508e-17,
0.8105780351938521,
1.228043835528558
],
[
2.071392,
0.8451462720840116,
4.76935418439219
],
[
2.0713919999999995,
4.388568106497865,
2.390981845019774
],
[
-2.665658755885862e-16,
4.3533511176313,
6.157690430198472
],
[
2... | [
[
4.142784,
0,
2.5367235825794343e-16
],
[
-4.1815370070823254e-16,
6.8289681726905656,
0.014230624310957665
],
[
0,
0,
7.24521873
]
] | [
48,
47,
47,
50,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.54098 | 0.0048 | 0.034729 | 6 | 6 | [
"Ag",
"Cd",
"S",
"Sn"
] |
mp-4360 | mp-4360 | NaCdF3 | # generated using pymatgen
data_NaCdF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13913465
_cell_length_b 6.13913465
_cell_length_c 6.13913532
_cell_angle_alpha 56.71430703
_cell_angle_beta 56.71430703
_cell_angle_gamma 56.71431017
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaCdF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83176401
_cell_length_b 5.83176401
_cell_length_c 15.40040189
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.929748266194221,
3.4037724585731173,
9.283707467642298
],
[
1.4545165373337878,
1.0042791361713785,
3.444248119520063
],
[
6.941691972837222,
4.792930323657734,
5.556034935945168
],
[
3.4664602439767895,
2.393437001255996,
5.8557109078229335
],
[
... | [
[
5.131975409126756,
0,
2.7698916881222346
],
[
1.8184880485941097,
4.798986644803476,
2.7698916881222346
],
[
0,
0,
6.13913532
]
] | [
11,
11,
48,
48,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.673638 | 3.482 | 0 | 161 | 161 | [
"Cd",
"F",
"Na"
] |
mp-22060 | mp-22060 | Nb3In | # generated using pymatgen
data_Nb3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33996500
_cell_length_b 5.33996500
_cell_length_c 5.33996500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_Nb3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33996500
_cell_length_b 5.33996500
_cell_length_c 5.33996500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
2.6699825,
1.33499125,
2.452339141803336e-16
],
[
2.6699824999999997,
4.00497375,
4.08723190300556e-16
],
[
1.33499125,
0,
2.6699825
],
[
4.00497375,
0,
2.6699825000000006
],
[
-1.634892761202224e-16,
2.6699825,
1.3349912500000003
],
... | [
[
5.339965,
0,
3.269785522404448e-16
],
[
-3.269785522404448e-16,
5.339965,
3.269785522404448e-16
],
[
0,
0,
5.339965
]
] | [
41,
41,
41,
41,
41,
41,
49,
49
] | [
1,
1,
1
] | 0.032275 | 0 | 0.032275 | 223 | 223 | [
"Nb",
"In"
] |
mp-10228 | mp-10228 | NbSe2 | # generated using pymatgen
data_NbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48751114
_cell_length_b 3.48751114
_cell_length_c 6.73855000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998377
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48751114
_cell_length_b 3.48751114
_cell_length_c 6.73855000
_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
],
[
6.453193526848066e-17,
2.013515330831365,
1.6815445055500007
],
[
1.7437559977717583,
1.0067576654156825,
5.05700549445
]
] | [
[
3.487511995543517,
0,
9.879317433382861e-16
],
[
-1.7437559977717587,
3.0202729962470474,
2.1354846772958682e-16
],
[
0,
0,
6.73855
]
] | [
41,
34,
34
] | [
1,
1,
1
] | -1.124741 | 0 | 0.031263 | 164 | 164 | [
"Nb",
"Se"
] |
mp-31268 | mp-31268 | AlBiBr6 | # generated using pymatgen
data_AlBiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13529200
_cell_length_b 8.25714365
_cell_length_c 10.00004713
_cell_angle_alpha 102.23478772
_cell_angle_beta 105.65156446
_cell_angle_gamma 97.31510575
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_AlBiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13529200
_cell_length_b 8.25714365
_cell_length_c 10.00004713
_cell_angle_alpha 102.23478772
_cell_angle_beta 105.65156446
_cell_angle_gamma 97.31510575
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.922429178489016,
2.3227482325176987,
6.491461740848475
],
[
1.3291105609436995,
5.590244492455383,
-0.43604586416390373
],
[
5.561215539452864,
3.8164680432254174,
0.31953543507241783
],
[
0.6903241999798502,
4.096524681747665,
5.735880441612155
],
... | [
[
7.83363665078706,
0,
-2.194792188046441
],
[
-1.5820969113543446,
7.912992724973082,
-1.7498390652689877
],
[
0,
0,
10.00004713
]
] | [
13,
13,
83,
83,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.333713 | 2.5722 | 0.011409 | 2 | 2 | [
"Al",
"Bi",
"Br"
] |
mp-1079855 | mp-1079855 | LiPd7 | # generated using pymatgen
data_LiPd7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54872348
_cell_length_b 5.54872348
_cell_length_c 5.54872348
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiPd7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84708000
_cell_length_b 7.84708000
_cell_length_c 7.84708000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
0
],
[
3.2035569948367972,
2.265256874966697,
5.5487234800000005
],
[
3.2035569948367972,
2.265256874966697,
2.7743617400000007
],
[
0.8008892487091993,
2.265256874966697,
4.16154261
],
[
0.8008892487091993,
2.265256874966697,
6.935... | [
[
4.805335492255196,
0,
2.7743617400000007
],
[
1.6017784974183986,
4.530513749933394,
2.7743617400000002
],
[
0,
0,
5.54872348
]
] | [
3,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.181642 | 0 | 0 | 225 | 225 | [
"Li",
"Pd"
] |
mp-1227344 | mp-1227344 | Be3ZnS4 | # generated using pymatgen
data_Be3ZnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54765230
_cell_length_b 3.54765230
_cell_length_c 11.83368576
_cell_angle_alpha 90.00000000
_cell_angle_beta 81.37908080
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Be3ZnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54765230
_cell_length_b 3.54765230
_cell_length_c 34.96523355
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.934430475338858,
2.306352656905438,
9.549935010590314
],
[
2.611503303808675,
1.5308576401589464,
6.442148716115185
],
[
1.2872413392400595,
0.7545760583338822,
3.343166587214164
],
[
0.006101686372392446,
0.003574739345417569,
11.793439627785421
],
... | [
[
3.5075699255018,
0,
0.5317800855716511
],
[
1.7134735697613306,
3.060564508062861,
0.5317800855716502
],
[
0,
0,
11.83368576
]
] | [
4,
4,
4,
30,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.202199 | 2.7906 | 0.044738 | 160 | 160 | [
"Be",
"S",
"Zn"
] |
mp-1206265 | mp-1206265 | LaSiI | # generated using pymatgen
data_LaSiI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21611775
_cell_length_b 4.21611775
_cell_length_c 12.16475800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999601
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaSiI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21611775
_cell_length_b 4.21611775
_cell_length_c 12.16475800
_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,
10.090703255274
],
[
0,
0,
2.0740547447260003
],
[
2.1080590021345613,
1.2170883344817713,
12.083582569866001
],
[
8.801804468876048e-16,
2.434176668963543,
0.08117543013400107
],
[
2.1080590021345613,
1.2170883344817713,
4.26587651... | [
[
4.216118004269122,
0,
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],
[
-2.1080590021345595,
3.6512650034453142,
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],
[
0,
0,
12.164758
]
] | [
57,
57,
14,
14,
53,
53
] | [
1,
1,
1
] | -1.244762 | 0 | 0 | 164 | 164 | [
"I",
"La",
"Si"
] |
mp-29979 | mp-29979 | Nb3B3C | # generated using pymatgen
data_Nb3B3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.54130075
_cell_length_b 14.54130075
_cell_length_c 3.14221500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 167.04405781
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nb3B3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28113400
_cell_length_b 28.89691800
_cell_length_c 3.14221500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3566612500000006,
1.4776364523065404,
13.013531114860932
],
[
0.7855537500000007,
1.7825485112038095,
1.1575881601170201
],
[
2.356661250000001,
2.5671250634124294,
8.067346888808064
],
[
0.7855537500000003,
0.6930599000979206,
6.1037723861698865
],
... | [
[
3.142215,
0,
1.9240517709914005e-16
],
[
1.2481842104008024e-15,
3.26018496351035,
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],
[
0,
0,
14.54130075
]
] | [
41,
41,
41,
41,
41,
41,
5,
5,
5,
5,
5,
5,
6,
6
] | [
1,
1,
1
] | -0.664915 | 0 | 0.017985 | 63 | 63 | [
"B",
"C",
"Nb"
] |
mp-1106139 | mp-1106139 | In4Bi3Pb | # generated using pymatgen
data_In4Bi3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.10955825
_cell_length_b 9.10955825
_cell_length_c 9.10955825
_cell_angle_alpha 124.65502871
_cell_angle_beta 124.65502871
_cell_angle_gamma 82.11020639
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_In4Bi3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46126400
_cell_length_b 8.46126400
_cell_length_c 13.73864000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
7.007480471496518,
1.3211529147001086,
1.50041361784694
],
[
4.120243385597285,
3.498355685313039,
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],
[
1.6077065246482278,
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0.3129065549149117
],
[
-0.034074791946742164,
4.923419584366339,
2.687920681060467
],
... | [
[
7.493437110139683,
0,
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],
[
-2.060655014252635,
7.204533339332461,
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],
[
0,
0,
9.10955825
]
] | [
49,
49,
49,
49,
49,
49,
49,
49,
83,
83,
83,
83,
83,
83,
82,
82
] | [
1,
1,
1
] | 0.045838 | 0 | 0.04701 | 140 | 140 | [
"Bi",
"In",
"Pb"
] |
mp-11824 | mp-11824 | Ca3PN | # generated using pymatgen
data_Ca3PN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72553200
_cell_length_b 4.72553200
_cell_length_c 4.72553200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Ca3PN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72553200
_cell_length_b 4.72553200
_cell_length_c 4.72553200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
2.362766,
0,
2.362766
],
[
2.362766,
2.362766,
2.8935538190341953e-16
],
[
-1.4467769095170976e-16,
2.362766,
2.362766
],
[
0,
0,
0
],
[
2.362766,
2.362766,
2.3627660000000006
]
] | [
[
4.725532,
0,
2.8935538190341953e-16
],
[
-2.8935538190341953e-16,
4.725532,
2.8935538190341953e-16
],
[
0,
0,
4.725532
]
] | [
20,
20,
20,
15,
7
] | [
1,
1,
1
] | -1.090284 | 1.4224 | 0 | 221 | 221 | [
"Ca",
"P",
"N"
] |
mp-759235 | mp-759235 | Li2CuF5 | # generated using pymatgen
data_Li2CuF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34135665
_cell_length_b 5.34135665
_cell_length_c 9.79763000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.36781578
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2CuF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88330400
_cell_length_b 9.95190000
_cell_length_c 9.79763000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.6456634451711013e-15,
3.6720421082600523,
9.115274058650002
],
[
-1.6456634451711013e-15,
3.6720421082600523,
5.58117094135
],
[
1.9416519988948182,
1.303907889246652,
4.216459058650001
],
[
1.9416519988948182,
1.303907889246652,
0.6823559413500014
... | [
[
3.8833039977896373,
0,
1.1000504925434547e-15
],
[
-1.9416519988948207,
4.975949997506704,
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],
[
0,
0,
9.79763
]
] | [
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3,
3,
3,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.436595 | 0 | 0.025229 | 63 | 63 | [
"Cu",
"F",
"Li"
] |
mp-1215309 | mp-1215309 | ZrTi(PbO3)2 | # generated using pymatgen
data_ZrTi(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19376400
_cell_length_b 5.77536849
_cell_length_c 5.85453653
_cell_angle_alpha 88.52136135
_cell_angle_beta 88.90629516
_cell_angle_gamma 89.29799271
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_ZrTi(PbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19376400
_cell_length_b 5.77536849
_cell_length_c 5.85453653
_cell_angle_alpha 88.52136135
_cell_angle_beta 88.90629516
_cell_angle_gamma 89.29799271
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.2800540976725805,
3.711808637216894,
5.535558754000879
],
[
3.13265452749008,
0.7947867559983578,
2.487447773951667
],
[
0.9819545015778901,
3.5920583489979823,
2.3642774919062552
],
[
0.9712158279013292,
0.7835928202679202,
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],
[... | [
[
4.192999960507473,
0,
0.08004885308565614
],
[
0.06792776968062463,
5.773045760927116,
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],
[
0,
0,
5.85453653
]
] | [
40,
22,
82,
82,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.773311 | 2.8421 | 0.029884 | 1 | 1 | [
"O",
"Pb",
"Ti",
"Zr"
] |
mp-229 | mp-229 | ZrRh3 | # generated using pymatgen
data_ZrRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97341100
_cell_length_b 3.97341100
_cell_length_c 3.97341100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97341100
_cell_length_b 3.97341100
_cell_length_c 3.97341100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
0,
0,
0
],
[
1.9867054999999998,
1.9867055,
2.433012531423442e-16
],
[
1.9867055,
0,
1.9867055000000002
],
[
-1.216506265711721e-16,
1.9867055,
1.9867055000000002
]
] | [
[
3.973411,
0,
2.433012531423442e-16
],
[
-2.433012531423442e-16,
3.973411,
2.433012531423442e-16
],
[
0,
0,
3.973411
]
] | [
40,
45,
45,
45
] | [
1,
1,
1
] | -0.67342 | 0 | 0 | 221 | 221 | [
"Zr",
"Rh"
] |
mp-5081 | mp-5081 | SmCuS2 | # generated using pymatgen
data_SmCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12722200
_cell_length_b 6.45408400
_cell_length_c 6.83519935
_cell_angle_alpha 82.54881983
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45408400
_cell_length_b 7.12722200
_cell_length_c 6.83519935
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.45118017
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5293909019518612,
5.424282368061329,
0.3511653551620001
],
[
4.5950960975718305,
4.741939135691448,
3.914776355162001
],
[
5.038295097730599,
1.353198634440522,
6.776056644838
],
[
0.9725899021106303,
2.035541866810404,
3.212445644838001
],
[
3... | [
[
6.454084,
0,
3.951986656014073e-16
],
[
-0.8863980003175383,
6.777481002501851,
4.1853525027557846e-16
],
[
0,
0,
7.127222
]
] | [
62,
62,
62,
62,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.631525 | 1.4371 | 0 | 14 | 14 | [
"Cu",
"S",
"Sm"
] |
mp-1105619 | mp-1105619 | Nd7Ni3 | # generated using pymatgen
data_Nd7Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35824000
_cell_length_b 9.92886146
_cell_length_c 9.92886146
_cell_angle_alpha 120.00299489
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nd7Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.92863673
_cell_length_b 9.92863673
_cell_length_c 6.35824000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.95159673984,
5.732257832695869,
0.00029963360084143633
],
[
6.13071673984,
2.8661289163479347,
4.964580546800421
],
[
1.5936992142399997,
7.5204156007029335,
3.0976666846857963
],
[
1.5936928559999994,
7.520355411995688,
-3.097074094122607
],
[
... | [
[
6.35824,
0,
3.8932991321053335e-16
],
[
-5.264993405023755e-16,
8.598386749043804,
-4.963981279598738
],
[
0,
0,
9.92886146
]
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.197632 | 0 | 0.000487 | 186 | 186 | [
"Nd",
"Ni"
] |
mp-754117 | mp-754117 | YHO2 | # generated using pymatgen
data_YHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51714400
_cell_length_b 4.86454300
_cell_length_c 5.50978900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YH... | # generated using pymatgen
data_YHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51714400
_cell_length_b 4.86454300
_cell_length_c 5.50978900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YH... | [
[
-2.1549690075109997e-16,
3.5193314660380004,
5.416293390459
],
[
1.758572,
1.345211533962,
2.661398890459
],
[
1.758572,
0.9499139052390001,
5.307094882267999
],
[
-2.39701899537408e-16,
3.914629094761,
2.552200382268
],
[
1.758572,
0.1117920... | [
[
3.517144,
0,
2.1536295708701593e-16
],
[
-2.978673507132332e-16,
4.864543,
2.978673507132332e-16
],
[
0,
0,
5.509789
]
] | [
39,
39,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.957764 | 4.8493 | 0.018924 | 31 | 31 | [
"H",
"O",
"Y"
] |
mp-1114561 | mp-1114561 | Rb2LiBiBr6 | # generated using pymatgen
data_Rb2LiBiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94498108
_cell_length_b 7.94498108
_cell_length_c 7.94498108
_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_Rb2LiBiBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.23590000
_cell_length_b 11.23590000
_cell_length_c 11.23590000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.2935184826222415,
1.6217624718388677,
3.972490539999999
],
[
6.880555447866725,
4.865287415516605,
11.917471619999999
],
[
4.587036965244483,
3.243524943677736,
7.944981079999999
],
[
0,
0,
0
],
[
3.463758766158449,
4.832080207143232,
5... | [
[
6.880555447866726,
0,
3.9724905399999995
],
[
2.2935184826222406,
6.487049887355473,
3.972490539999999
],
[
0,
0,
7.94498108
]
] | [
37,
37,
3,
83,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.645225 | 2.9896 | 0.033182 | 225 | 225 | [
"Bi",
"Br",
"Li",
"Rb"
] |
mp-1221600 | mp-1221600 | MnReB2 | # generated using pymatgen
data_MnReB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02678700
_cell_length_b 4.32040900
_cell_length_c 5.71109000
_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_MnReB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02678700
_cell_length_b 4.32040900
_cell_length_c 5.71109000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-3.482599144416545e-17,
0.568751601987,
3.9039811911100006
],
[
-2.297227611987054e-16,
3.751657398013,
1.0484361911100002
],
[
1.5133935,
1.583684802631,
1.8418779248100003
],
[
1.5133934999999998,
2.736724197369,
4.697422924810001
],
[
-1.74652... | [
[
3.026787,
0,
1.85337250562541e-16
],
[
-2.6454875264287085e-16,
4.320409,
2.6454875264287085e-16
],
[
0,
0,
5.71109
]
] | [
25,
25,
75,
75,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.343661 | 0 | 0.075591 | 26 | 26 | [
"B",
"Mn",
"Re"
] |
mp-1210191 | mp-1210191 | NaAl(SO4)2 | # generated using pymatgen
data_NaAl(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71083661
_cell_length_b 4.71083661
_cell_length_c 7.30876635
_cell_angle_alpha 87.46046514
_cell_angle_beta 87.46046514
_cell_angle_gamma 65.05649123
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaAl(SO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94366205
_cell_length_b 5.06617800
_cell_length_c 7.30876635
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.01244660
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
3.654383175
],
[
0,
0,
0
],
[
4.260880893512545,
2.721194775318395,
1.8103719072756892
],
[
2.4246995859806875,
1.5485248262004474,
5.915856852089232
],
[
4.687661609001474,
2.993756595800952,
3.166397931508708
],
[
1.997918... | [
[
4.706210030407494,
0,
0.20873120468246054
],
[
1.979370449085738,
4.269719601518843,
0.20873120468246054
],
[
0,
0,
7.30876635
]
] | [
11,
13,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.391266 | 5.7223 | 0 | 12 | 12 | [
"Al",
"Na",
"O",
"S"
] |
mp-759522 | mp-759522 | V6O7F5 | # generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75329000
_cell_length_b 6.07196289
_cell_length_c 6.14540752
_cell_angle_alpha 101.32417575
_cell_angle_beta 99.01100163
_cell_angle_gamma 100.03970617
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75329000
_cell_length_b 6.07196289
_cell_length_c 6.14540752
_cell_angle_alpha 101.32417575
_cell_angle_beta 99.01100163
_cell_angle_gamma 100.03970617
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.891992952579918,
5.030380888558807,
0.7341817299498753
],
[
0.11939742426862748,
3.5988249000836596,
1.2724350423600643
],
[
1.4370898358536475,
3.913198612395916,
4.063194754588967
],
[
2.996458343087622,
1.8835307511457413,
-0.05967443650522813
],
... | [
[
5.68228453264256,
0,
-0.9011039419462732
],
[
-1.260831181784363,
5.8187182999973475,
-1.192289987315744
],
[
0,
0,
6.14540752
]
] | [
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23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.715385 | 1.3116 | 0.071847 | 1 | 1 | [
"F",
"O",
"V"
] |
mp-1177450 | mp-1177450 | Li4Cr(PO4)2 | # generated using pymatgen
data_Li4Cr(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86597101
_cell_length_b 5.51206972
_cell_length_c 6.07527967
_cell_angle_alpha 96.60468880
_cell_angle_beta 96.11130010
_cell_angle_gamma 98.05884376
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li4Cr(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86597101
_cell_length_b 5.51206972
_cell_length_c 6.07527967
_cell_angle_alpha 96.60468880
_cell_angle_beta 96.11130010
_cell_angle_gamma 98.05884376
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.5001538013361897,
1.608040477287363,
3.1767151164090004
],
[
1.1177253030376566,
3.0283957150602228,
0.5134628486303432
],
[
2.878610541480897,
2.381989854263234,
4.410397865087369
],
[
3.492819856434192,
3.80104130906192,
1.7464468967293212
],
[
... | [
[
4.838317536050694,
0,
-0.5180321326952266
],
[
-0.845034339818701,
5.40988785964037,
-0.6339896756129304
],
[
0,
0,
6.07527967
]
] | [
3,
3,
3,
3,
24,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.613526 | 3.6499 | 0.055133 | 2 | 2 | [
"Cr",
"Li",
"O",
"P"
] |
mp-1213340 | mp-1213340 | Eu2CoRuO6 | # generated using pymatgen
data_Eu2CoRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46482801
_cell_length_b 5.78589500
_cell_length_c 7.77623078
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.46213216
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Eu2CoRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46482801
_cell_length_b 5.78589500
_cell_length_c 9.46236010
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.73758032
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.369661869540555,
3.2831482588,
1.9020775998754975
],
[
0.09492534449501182,
2.5027467411999997,
5.822852506838835
],
[
2.8272189515127955,
0.390200758800001,
1.9090867801960008
],
[
2.637368262522771,
5.3956942412,
5.815843326518332
],
[
0,
... | [
[
5.464587214035567,
0,
-0.05130067328566784
],
[
-3.5428388959763375e-16,
5.785895,
3.5428388959763375e-16
],
[
0,
0,
7.77623078
]
] | [
63,
63,
63,
63,
27,
27,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.340941 | 0 | 0 | 14 | 14 | [
"Co",
"Eu",
"O",
"Ru"
] |
mp-753573 | mp-753573 | LiVF6 | # generated using pymatgen
data_LiVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84811700
_cell_length_b 4.84811700
_cell_length_c 8.84417200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LiVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84811700
_cell_length_b 4.84811700
_cell_length_c 8.84417200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
0,
0,
3.077400400776
],
[
2.4240585,
2.4240585,
7.499486400776001
],
[
0,
0,
8.811528161148
],
[
2.4240585,
2.4240585,
4.389442161148001
],
[
0.8584512290729999,
3.989665770927,
1.3169944966920002
],
[
0.9536197657829999,
3.89... | [
[
4.848117,
0,
2.9686154829709343e-16
],
[
-2.9686154829709343e-16,
4.848117,
2.9686154829709343e-16
],
[
0,
0,
8.844172
]
] | [
3,
3,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.945744 | 3.0818 | 0.02474 | 102 | 102 | [
"F",
"Li",
"V"
] |
mp-1216347 | mp-1216347 | VFe | # generated using pymatgen
data_VFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51400174
_cell_length_b 2.51400174
_cell_length_c 4.02021601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.85379031
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF... | # generated using pymatgen
data_VFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96057400
_cell_length_b 4.06396612
_cell_length_c 4.02021601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VFe... | [
[
0.8716181720159697,
1.196466198133197,
2.010108005
],
[
0,
0,
0
]
] | [
[
2.51400174,
0,
1.5393820919709382e-16
],
[
-0.7707653959680605,
2.392932396266394,
1.5393820919709382e-16
],
[
0,
0,
4.02021601
]
] | [
23,
26
] | [
1,
1,
1
] | -0.103586 | 0 | 0.046142 | 65 | 65 | [
"Fe",
"V"
] |
mp-1186139 | mp-1186139 | NaEu2Tl | # generated using pymatgen
data_NaEu2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72516501
_cell_length_b 5.72516501
_cell_length_c 5.72516501
_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_NaEu2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09660600
_cell_length_b 8.09660600
_cell_length_c 8.09660600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3054255596785267,
2.337288827956024,
5.7251650099999996
],
[
4.95813833951779,
3.505933241934037,
8.587747515
],
[
1.652712779839265,
1.168644413978011,
2.8625825050000007
],
[
0,
0,
0
]
] | [
[
4.958138339517791,
0,
2.8625825049999998
],
[
1.652712779839262,
4.67457765591205,
2.862582505
],
[
0,
0,
5.7251650099999996
]
] | [
11,
63,
63,
81
] | [
1,
1,
1
] | -0.158373 | 0 | 0.009225 | 225 | 225 | [
"Eu",
"Na",
"Tl"
] |
mp-616492 | mp-616492 | DyGe2Pt | # generated using pymatgen
data_DyGe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.54992139
_cell_length_b 9.54992139
_cell_length_c 9.54992139
_cell_angle_alpha 153.66545118
_cell_angle_beta 125.08847990
_cell_angle_gamma 61.89688496
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_DyGe2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35084400
_cell_length_b 8.80624199
_cell_length_c 16.38060599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.1913849364331224,
5.450749219629267,
0.8180753167611883
],
[
-0.2659751050984335,
2.1718839680929096,
-1.136911165471028
],
[
-0.6838986680691691,
5.584539772734804,
-2.9233263447375997
],
[
3.095197992524773,
2.3056745211984464,
3.6805091227026665
]... | [
[
4.236456702125498,
0,
-0.9910994403275174
],
[
-0.9498737731676029,
7.756423740827713,
-4.060237510208628
],
[
0,
0,
9.54992139
]
] | [
66,
66,
66,
66,
32,
32,
32,
32,
32,
32,
32,
32,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.864643 | 0 | 0 | 71 | 71 | [
"Dy",
"Ge",
"Pt"
] |
mp-1179515 | mp-1179515 | Sc3RuC4 | # generated using pymatgen
data_Sc3RuC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81245692
_cell_length_b 6.81245692
_cell_length_c 6.66091297
_cell_angle_alpha 75.87343908
_cell_angle_beta 75.87343908
_cell_angle_gamma 38.57802452
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sc3RuC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.86007001
_cell_length_b 4.50076400
_cell_length_c 6.66091297
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.98583105
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.555095644720445,
6.434373996848618,
-2.369069342304989
],
[
1.8395754583299135,
3.217186998424309,
-1.556222830780909
],
[
2.929263391563848,
5.839355261490042,
1.5573514644941775
],
[
0.7498875250959778,
0.5950187353585756,
2.1426597939440026
],
[... | [
[
4.248110543878764,
0,
-1.4867526385136585
],
[
-0.568959627218937,
6.434373996848618,
-1.6256930230481597
],
[
0,
0,
6.812456919999999
]
] | [
21,
21,
21,
21,
21,
21,
44,
44,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.470876 | 0 | 0 | 12 | 12 | [
"C",
"Ru",
"Sc"
] |
mp-755488 | mp-755488 | SrTaNO2 | # generated using pymatgen
data_SrTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06741800
_cell_length_b 5.77452400
_cell_length_c 5.79524320
_cell_angle_alpha 89.61593872
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrTaNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77452400
_cell_length_b 8.06741800
_cell_length_c 5.79524320
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.38406128
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.78817763610377,
5.766966140680216,
6.074806091090001
],
[
2.8750148597367335,
2.864425841224667,
6.059623210414001
],
[
2.938355140309259,
2.930687163318615,
2.025914210414
],
[
0.025192363942223385,
0.02814686386306672,
2.0410970910899997
],
[
... | [
[
5.774524,
0,
3.5358761665997853e-16
],
[
0.038846000045992354,
5.795113004543282,
3.548563017580232e-16
],
[
0,
0,
8.067418
]
] | [
38,
38,
38,
38,
73,
73,
73,
73,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.746489 | 0.8843 | 0.003696 | 4 | 4 | [
"N",
"O",
"Sr",
"Ta"
] |
mp-2081 | mp-2081 | TlTe | # generated using pymatgen
data_TlTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.81701080
_cell_length_b 9.81701080
_cell_length_c 9.81701080
_cell_angle_alpha 95.94264610
_cell_angle_beta 95.94264610
_cell_angle_gamma 142.46057248
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TlTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.14502599
_cell_length_b 13.14502599
_cell_length_c 6.31754600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.910314474212466,
1.3824452777807459,
8.127614909470084
],
[
5.062048908823124,
7.912491741272079,
4.738546103005937
],
[
6.4263984481420815,
6.437180747733977,
10.540851495110186
],
[
2.545964934893508,
2.8577562713188476,
2.325309517365834
],
[
... | [
[
5.981575588997979,
0,
2.032766808421877
],
[
2.990787794037611,
9.294937019052824,
1.0163834040541428
],
[
0,
0,
9.8170108
]
] | [
81,
81,
81,
81,
81,
81,
81,
81,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.435795 | 0 | 0.03821 | 140 | 140 | [
"Te",
"Tl"
] |
mp-997005 | mp-997005 | CaAgO2 | # generated using pymatgen
data_CaAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89985564
_cell_length_b 5.89985564
_cell_length_c 3.34701900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.64911026
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79760200
_cell_length_b 9.64498799
_cell_length_c 3.34701900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.7011276497416746e-16,
2.7781522818269986,
-0.9919395355511308
],
[
3.347019,
0,
2.94992782
],
[
1.6735094999999993,
2.7781522818269986,
1.957988284448869
],
[
1.6735095,
0,
1.0247290262588438e-16
],
[
1.6735094999999995,
1.238000219827747,... | [
[
3.347019,
0,
2.0494580525176875e-16
],
[
-3.402255299483349e-16,
5.556304563653997,
-1.9838790711022618
],
[
0,
0,
5.89985564
]
] | [
20,
20,
47,
47,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.89307 | 0 | 0.012498 | 65 | 65 | [
"Ca",
"Ag",
"O"
] |
mp-865186 | mp-865186 | MgGaIr2 | # generated using pymatgen
data_MgGaIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34508915
_cell_length_b 4.34508915
_cell_length_c 4.34508915
_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_MgGaIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14488401
_cell_length_b 6.14488401
_cell_length_c 6.14488401
_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
],
[
2.5086383904054212,
1.7738752174005803,
4.34508915
],
[
3.7629575856081323,
2.66081282610087,
6.517633724999999
],
[
1.2543191952027106,
0.8869376087002891,
2.172544575
]
] | [
[
3.762957585608133,
0,
2.1725445749999994
],
[
1.2543191952027104,
3.5477504348011597,
2.1725445749999994
],
[
0,
0,
4.34508915
]
] | [
12,
31,
77,
77
] | [
1,
1,
1
] | -0.46514 | 0 | 0 | 225 | 225 | [
"Mg",
"Ga",
"Ir"
] |
mp-19745 | mp-19745 | GdInIr | # generated using pymatgen
data_GdInIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54945987
_cell_length_b 7.54945987
_cell_length_c 4.01630000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999890
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdInIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54945987
_cell_length_b 7.54945987
_cell_length_c 4.01630000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.016300000000002,
3.8742238676980327,
-2.2367842425028384
],
[
4.016300000000001,
2.663800237042745,
1.5379457157356264
],
[
2.503127444024043e-15,
6.538024104740776,
0.698838275725108
],
[
2.0081500000000028,
6.538024104740776,
-1.8508634545496019
],... | [
[
4.0163,
0,
2.4592744697077575e-16
],
[
2.503127444024043e-15,
6.538024104740777,
-3.774730060521052
],
[
0,
0,
7.54945987
]
] | [
64,
64,
64,
49,
49,
49,
77,
77,
77
] | [
1,
1,
1
] | -0.694997 | 0 | 0 | 189 | 189 | [
"Gd",
"In",
"Ir"
] |
mp-1219979 | mp-1219979 | PrGa3Au | # generated using pymatgen
data_PrGa3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33560600
_cell_length_b 4.33560600
_cell_length_c 6.33731830
_cell_angle_alpha 69.99699346
_cell_angle_beta 69.99699346
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrGa3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33560600
_cell_length_b 4.33560600
_cell_length_c 11.09285600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.491474193531718,
3.989343975142076,
3.253868560886405
],
[
2.9208094813230825,
1.009806744455597,
1.686236102560216
],
[
0.6138376496202251,
3.0288710478762595,
1.6862361025400234
],
[
1.3866304223050474,
1.5843516826369808,
3.809107510484328
],
[
... | [
[
4.074059147358729,
0,
-1.4830783698303567
],
[
-0.5398845160469855,
4.038128606841326,
-1.483078369870742
],
[
0,
0,
6.3373183000201925
]
] | [
59,
31,
31,
31,
79
] | [
1,
1,
1
] | -0.610826 | 0 | 0 | 107 | 107 | [
"Au",
"Ga",
"Pr"
] |
mp-753848 | mp-753848 | Li(CuO)3 | # generated using pymatgen
data_Li(CuO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96486900
_cell_length_b 3.96486900
_cell_length_c 9.15589800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li(CuO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96486900
_cell_length_b 3.96486900
_cell_length_c 9.15589800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2138910324721418e-16,
1.9824345,
6.82238005623
],
[
1.9824345,
0,
2.3335179437700004
],
[
0,
0,
0
],
[
0,
0,
4.577949
],
[
1.9824345,
0,
7.228480756122001
],
[
-1.2138910324721418e-16,
1.9824345,
1.9274172438780002
],... | [
[
3.964869,
0,
2.4277820649442835e-16
],
[
-2.4277820649442835e-16,
3.964869,
2.4277820649442835e-16
],
[
0,
0,
9.155898
]
] | [
3,
3,
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.112467 | 0 | 0.040393 | 129 | 129 | [
"Li",
"Cu",
"O"
] |
mp-555267 | mp-555267 | CuHgSBr | # generated using pymatgen
data_CuHgSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11045500
_cell_length_b 9.57892900
_cell_length_c 10.10252600
_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_CuHgSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11045500
_cell_length_b 9.57892900
_cell_length_c 10.10252600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2162674315580084e-16,
1.986315454227,
0.7709540666380001
],
[
-1.2162674315580084e-16,
1.986315454227,
4.280308933362
],
[
-4.649134937996871e-16,
7.592613545773001,
5.822217066637999
],
[
-4.649134937996871e-16,
7.592613545773001,
9.331571933362
],... | [
[
4.110455,
0,
2.516927779394617e-16
],
[
-5.865402369554879e-16,
9.578929,
5.865402369554879e-16
],
[
0,
0,
10.102526
]
] | [
29,
29,
29,
29,
80,
80,
80,
80,
16,
16,
16,
16,
35,
35,
35,
35
] | [
1,
1,
1
] | -0.537815 | 0.5301 | 0.030853 | 51 | 51 | [
"Br",
"Cu",
"Hg",
"S"
] |
mp-1069 | mp-1069 | HfSi2 | # generated using pymatgen
data_HfSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49830741
_cell_length_b 7.49830741
_cell_length_c 3.65954400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.44465374
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_HfSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69848600
_cell_length_b 14.53339800
_cell_length_c 3.65954400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9148860000000001,
0.3755251238248769,
1.4756460033411116
],
[
2.7446580000000003,
3.2087216985293763,
5.110535647001092
],
[
0.9148860000000002,
1.5966063312645247,
6.273949736418494
],
[
2.7446580000000003,
1.9876404910897287,
0.31223191392370864
],... | [
[
3.659544,
0,
2.2408244229694507e-16
],
[
5.763908497059386e-16,
3.5842468223542534,
-0.9121257596577966
],
[
0,
0,
7.49830741
]
] | [
72,
72,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.515201 | 0 | 0.006487 | 63 | 63 | [
"Hf",
"Si"
] |
mvc-6408 | mvc-6408 | CaV2O4 | # generated using pymatgen
data_CaV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18938607
_cell_length_b 5.18938607
_cell_length_c 10.11168800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 145.29505296
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaV2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09546000
_cell_length_b 9.90641401
_cell_length_c 10.11168800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.0879569367781774e-16,
3.820250059717976,
2.5279220000000002
],
[
1.5477300013310014,
1.1329569444854601,
7.583766
],
[
1.5477300013310014,
3.643757387744199,
9.404597881536
],
[
2.5343635757243375e-16,
1.309449616459237,
0.7070901184640012
],
[
... | [
[
3.0954600026620027,
0,
8.768724525597548e-16
],
[
-1.5477300013310011,
4.953207004203437,
3.1775825200826817e-16
],
[
0,
0,
10.111688
]
] | [
20,
20,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.770836 | 0 | 0.030591 | 63 | 63 | [
"Ca",
"O",
"V"
] |
mp-1183270 | mp-1183270 | Al2Si2H4O9 | # generated using pymatgen
data_Al2Si2H4O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21745143
_cell_length_b 5.21745143
_cell_length_c 7.13750952
_cell_angle_alpha 89.07518436
_cell_angle_beta 89.07518436
_cell_angle_gamma 119.61166746
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Al2Si2H4O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24804600
_cell_length_b 9.01915799
_cell_length_c 7.13750952
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.83908441
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.8886468030953746,
4.479330463345909,
3.5568420958838876
],
[
3.453869617688984,
2.987453632195025,
3.5568420958838876
],
[
2.6684231073287643,
1.5266320630526156,
0.8359109893705845
],
[
0.007350017426469405,
3.0742532935511697,
0.8359109893705845
],... | [
[
5.216771781978946,
0,
-0.08421163314673005
],
[
-2.5797367025406617,
4.534276829971504,
-0.08421163314673007
],
[
0,
0,
7.13750952
]
] | [
13,
13,
14,
14,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.607443 | 4.9419 | 0.017056 | 8 | 8 | [
"Al",
"H",
"O",
"Si"
] |
mp-510536 | mp-510536 | MoO2 | # generated using pymatgen
data_MoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81585600
_cell_length_b 5.75954757
_cell_length_c 6.34500397
_cell_angle_alpha 123.67852275
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80439023
_cell_length_b 4.80439023
_cell_length_c 3.17250198
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo... | [
[
0.046367061567999995,
0.0010243338686939385,
1.439596120116797
],
[
2.454295061568002,
5.279047154242997,
2.078914993940645
],
[
2.457945480416001,
2.64100199713817,
0.3192580513309243
],
[
0.05001748041600102,
2.639069490973521,
3.199253062726518
],
... | [
[
4.815856,
0,
2.948861317777288e-16
],
[
2.021511642748106e-15,
5.280071488111691,
-2.2410364559425564
],
[
0,
0,
5.759547569999999
]
] | [
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.021501 | 0.4718 | 0 | 136 | 136 | [
"Mo",
"O"
] |
mp-558223 | mp-558223 | TbMoClO4 | # generated using pymatgen
data_TbMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34860614
_cell_length_b 6.34860614
_cell_length_c 6.93922215
_cell_angle_alpha 76.09722537
_cell_angle_beta 76.09722537
_cell_angle_gamma 70.85277669
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbMoClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.34646200
_cell_length_b 7.36002200
_cell_length_c 6.93922215
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.14952237
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.1723183143181775,
4.595019573823037,
3.1541550464343593
],
[
1.757889071132952,
1.3086711149889543,
6.8358904257119795
],
[
5.055665812372804,
3.7637208879314215,
7.018385800309183
],
[
2.874541573078325,
2.13996980088057,
2.971659671837154
],
[
... | [
[
6.162622752133031,
0,
1.5254116610731685
],
[
1.7675846333180976,
5.9036906888119915,
1.5254116610731683
],
[
0,
0,
6.93922215
]
] | [
65,
65,
42,
42,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.689503 | 2.9098 | 0 | 12 | 12 | [
"Cl",
"Mo",
"O",
"Tb"
] |
mp-1223769 | mp-1223769 | K4Ta3NbO12 | # generated using pymatgen
data_K4Ta3NbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.87996803
_cell_length_b 9.87996803
_cell_length_c 9.87996753
_cell_angle_alpha 33.55683996
_cell_angle_beta 33.55683996
_cell_angle_gamma 33.55683611
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_K4Ta3NbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70412425
_cell_length_b 5.70412425
_cell_length_c 27.94481672
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.978999844018512,
1.8242540102718672,
9.879564778648309
],
[
0.9930740892343491,
0.6081300720509825,
6.586264867291675
],
[
6.950628929902303,
4.256365680832555,
6.58693477813487
],
[
4.96470317511814,
3.040241742611671,
3.2936348667782314
],
[
... | [
[
5.461290306110457,
0,
1.646616057713271
],
[
2.482412713026194,
4.8644957528835375,
1.6466160577132707
],
[
0,
0,
9.87996753
]
] | [
19,
19,
19,
19,
73,
73,
73,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.018563 | 1.936 | 0.003726 | 166 | 166 | [
"K",
"Nb",
"O",
"Ta"
] |
mp-1027472 | mp-1027472 | Mo3W(SeS3)2 | # generated using pymatgen
data_Mo3W(SeS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22057545
_cell_length_b 3.22057545
_cell_length_c 36.36268400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998878
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Mo3W(SeS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22057545
_cell_length_b 3.22057545
_cell_length_c 36.36268400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
32.94768253214
],
[
1.6102879980890756,
0.9296999989454767,
26.115534198064005
],
[
1.6102879980890756,
0.9296999989454767,
12.452873850692
],
[
0,
0,
19.284294931088002
],
[
0,
0,
24.405688071015998
],
[
0,
0,
27.82... | [
[
3.2205759961781504,
0,
9.12314928958935e-16
],
[
-1.6102879980890754,
2.7890999968364314,
1.9720337081275234e-16
],
[
0,
0,
36.362684
]
] | [
42,
42,
42,
74,
34,
34,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.126199 | 0.9063 | 0.032568 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-28266 | mp-28266 | P2Pd | # generated using pymatgen
data_P2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55519147
_cell_length_b 4.55519147
_cell_length_c 5.91973872
_cell_angle_alpha 66.27831708
_cell_angle_beta 66.27831708
_cell_angle_gamma 80.72994623
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2... | # generated using pymatgen
data_P2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94151401
_cell_length_b 5.90037801
_cell_length_c 5.91973872
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.86979490
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
2.902791162830107,
3.9127476891435813,
1.0288571921269098
],
[
2.858526426155049,
1.2935092564575061,
3.1605858004389527
],
[
0.06313129201235261,
2.8768142966182464,
-0.30239994813575627
],
[
0.018866555337293943,
0.25757586393217075,
1.8293286601762861... | [
[
4.2278051273573265,
0,
-1.695710215057942
],
[
-1.306147409189925,
4.170323553075752,
-1.285359769282059
],
[
0,
0,
5.839255836643198
]
] | [
15,
15,
15,
15,
46,
46
] | [
1,
1,
1
] | -0.429536 | 0.4061 | 0 | 15 | 15 | [
"P",
"Pd"
] |
mp-1213250 | mp-1213250 | Er5SbPd2 | # generated using pymatgen
data_Er5SbPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72512703
_cell_length_b 8.72512703
_cell_length_c 8.72512703
_cell_angle_alpha 127.75215931
_cell_angle_beta 127.75215931
_cell_angle_gamma 77.02686544
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Er5SbPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68359200
_cell_length_b 7.68359200
_cell_length_c 13.65416400
_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
],
[
2.6197522381167326,
3.3480879619384094,
5.341933533131373
],
[
3.874791068028137,
6.60551639804345,
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],
[
1.364713408205326,
0.09065952583336864,
5.5090386061236964
],
[
2.8599736746417848,
2.001627603341182,
... | [
[
6.898665655868621,
0,
-3.3831934962815082
],
[
-1.659161179635158,
6.696175923876819,
-3.3831934974557427
],
[
0,
0,
8.72512703
]
] | [
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68,
68,
68,
68,
68,
68,
68,
68,
68,
51,
51,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.784025 | 0 | 0.010823 | 140 | 140 | [
"Er",
"Pd",
"Sb"
] |
mp-754436 | mp-754436 | Li3Y(NiO3)2 | # generated using pymatgen
data_Li3Y(NiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31395085
_cell_length_b 5.31527748
_cell_length_c 5.22494478
_cell_angle_alpha 81.43825481
_cell_angle_beta 98.64248891
_cell_angle_gamma 59.27885580
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li3Y(NiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25657966
_cell_length_b 9.23844505
_cell_length_c 5.22494478
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.60458440
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.81569374922483,
0.8454835996557638,
4.164486429633813
],
[
3.1893579975917667,
2.202646872804357,
1.691938232480017
],
[
3.5630340640382725,
3.5598718211755425,
4.533233003728377
],
[
6.378727813263103,
4.405355420831306,
3.3837685833621896
],
[
... | [
[
5.165616671345611,
0,
0.7851448011453291
],
[
1.213121160018803,
4.405373042323475,
2.5985871361525557
],
[
0,
0,
5.31395085
]
] | [
3,
3,
3,
39,
28,
28,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.008523 | 0 | 0.077648 | 12 | 12 | [
"Li",
"Ni",
"O",
"Y"
] |
mp-1217015 | mp-1217015 | TiAl2V | # generated using pymatgen
data_TiAl2V
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.75626100
_cell_length_b 2.75626100
_cell_length_c 8.03723100
_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_TiAl2V
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.75626100
_cell_length_b 2.75626100
_cell_length_c 8.03723100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.3781305,
1.3781305,
2.090628453258
],
[
1.3781305,
1.3781305,
5.9466025467420005
],
[
0,
0,
4.0186155
]
] | [
[
2.756261,
0,
1.6877231056323415e-16
],
[
-1.6877231056323415e-16,
2.756261,
1.6877231056323415e-16
],
[
0,
0,
8.037231
]
] | [
22,
13,
13,
23
] | [
1,
1,
1
] | -0.30495 | 0 | 0.022261 | 123 | 123 | [
"Al",
"Ti",
"V"
] |
mp-1218835 | mp-1218835 | SnGeSe2 | # generated using pymatgen
data_SnGeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03801500
_cell_length_b 4.57280900
_cell_length_c 11.44638400
_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_SnGeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03801500
_cell_length_b 4.57280900
_cell_length_c 11.44638400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0190075,
1.6148509158780002,
4.413599760176001
],
[
2.0190075,
2.9579580841220006,
10.136791760176
],
[
-3.5425800170995685e-17,
0.578547221871,
7.160960847856
],
[
-2.445779950771148e-16,
3.994261778129,
1.4377688478560002
],
[
-6.566088998568... | [
[
4.038015,
0,
2.4725710723294995e-16
],
[
-2.800037952481105e-16,
4.572809,
2.800037952481105e-16
],
[
0,
0,
11.446384
]
] | [
50,
50,
32,
32,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.551021 | 0.8162 | 0.009095 | 26 | 26 | [
"Ge",
"Se",
"Sn"
] |
mp-18785 | mp-18785 | CrWO4 | # generated using pymatgen
data_CrWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15478010
_cell_length_b 4.63117706
_cell_length_c 4.63320498
_cell_angle_alpha 91.07682916
_cell_angle_beta 89.99967347
_cell_angle_gamma 90.00034516
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CrWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48905961
_cell_length_b 6.61217695
_cell_length_c 3.15478010
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
3.1547906466821716,
2.3151795830215574,
2.3601375742904773
],
[
1.5773932047544836,
0,
4.633213969601111
],
[
0.00003782344474754608,
3.7257675690057663,
3.7993256076507946
],
[
3.1547728342837242,
0.904586966678183,
0.9209361079886041
],
[
1.577... | [
[
3.154780099948768,
0,
0.000017979166262885636
],
[
0.000027403027006332837,
4.630359166043115,
0.08703421028438642
],
[
0,
0,
4.63320498
]
] | [
24,
74,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.281001 | 0 | 0 | 65 | 65 | [
"Cr",
"O",
"W"
] |
mp-1096842 | mp-1096842 | Ba3SnS5 | # generated using pymatgen
data_Ba3SnS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.46515065
_cell_length_b 9.46515065
_cell_length_c 9.46515065
_cell_angle_alpha 126.18719355
_cell_angle_beta 126.18719355
_cell_angle_gamma 79.58069295
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba3SnS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56661200
_cell_length_b 8.56661200
_cell_length_c 14.54588000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4179875443985708,
1.8453975595389642,
2.7942321365592697
],
[
4.253962633195711,
5.536192678616892,
-1.0824542403221915
],
[
5.726194441414179,
2.4812477426537094,
-4.544561906090876
],
[
-0.05424426381989719,
4.900342495502147,
6.256339802327952
],
... | [
[
7.639250217435276,
0,
-3.876686377282016
],
[
-1.9673000398409926,
7.381590238155855,
-3.876686376480909
],
[
0,
0,
9.46515065
]
] | [
56,
56,
56,
56,
56,
56,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.80137 | 1.8811 | 0.042096 | 140 | 140 | [
"Ba",
"S",
"Sn"
] |
mp-867304 | mp-867304 | BeVFe2 | # generated using pymatgen
data_BeVFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89450656
_cell_length_b 3.89450656
_cell_length_c 3.89450656
_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_BeVFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50766400
_cell_length_b 5.50766400
_cell_length_c 5.50766400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.248494410776763,
1.5899256453203003,
3.89450656
],
[
0,
0,
0
],
[
3.3727416161651447,
2.38488846798045,
5.84175984
],
[
1.1242472053883803,
0.7949628226601502,
1.94725328
]
] | [
[
3.372741616165145,
0,
1.9472532799999995
],
[
1.1242472053883816,
3.1798512906405993,
1.9472532800000002
],
[
0,
0,
3.89450656
]
] | [
4,
23,
26,
26
] | [
1,
1,
1
] | -0.232281 | 0 | 0 | 225 | 225 | [
"Be",
"V",
"Fe"
] |
mp-1187324 | mp-1187324 | Tb3Th | # generated using pymatgen
data_Tb3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15871893
_cell_length_b 6.15871893
_cell_length_c 6.15871893
_cell_angle_alpha 131.33101345
_cell_angle_beta 131.33101345
_cell_angle_gamma 71.28769302
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07556000
_cell_length_b 5.07556000
_cell_length_c 10.00982801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.232007262441344,
1.1317168205693384,
0.9879091456752143
],
[
0.44677426804408904,
3.395150461708015,
0.9879091451467095
],
[
1.8393907652427166,
2.263433641138677,
-2.091450319589038
],
[
0,
0,
0
]
] | [
[
4.624623759639971,
0,
-2.0914503190605336
],
[
-0.945842229154538,
4.526867282277354,
-2.0914503201175427
],
[
0,
0,
6.15871893
]
] | [
65,
65,
65,
90
] | [
1,
1,
1
] | 0.059609 | 0 | 0.059609 | 139 | 139 | [
"Tb",
"Th"
] |
mp-1226644 | mp-1226644 | CeAl2Cu3 | # generated using pymatgen
data_CeAl2Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16226800
_cell_length_b 5.16226800
_cell_length_c 4.18815800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.15786832
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CeAl2Cu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30533200
_cell_length_b 8.85717201
_cell_length_c 4.18815800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.188158,
2.2756585917166388,
1.363090199514056
],
[
2.094079,
2.2756585917166388,
-1.2180438004859437
],
[
2.094079,
0,
2.581134
],
[
4.188158,
3.8047919337378184,
-1.1897749218780749
],
[
-4.5711487876111165e-17,
0.7465252496954601,
3.9... | [
[
4.188158,
0,
2.56450714451169e-16
],
[
-2.786878010297955e-16,
4.5513171834332775,
-2.4360876009718884
],
[
0,
0,
5.162268
]
] | [
58,
13,
13,
29,
29,
29
] | [
1,
1,
1
] | -0.364768 | 0 | 0 | 65 | 65 | [
"Al",
"Ce",
"Cu"
] |
mp-1215991 | mp-1215991 | YTiCo11 | # generated using pymatgen
data_YTiCo11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67283600
_cell_length_b 6.34413306
_cell_length_c 6.34413306
_cell_angle_alpha 97.49410387
_cell_angle_beta 111.60958604
_cell_angle_gamma 68.39041396
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YTiCo11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67283600
_cell_length_b 8.31620600
_cell_length_c 8.36644600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.143865299081682,
5.856457666264936,
0.9319931162654062
],
[
0.7945473314978956,
2.1704874894679222,
4.338316112886467
],
[
3.8402670445431455,
4.556699008347277,
2.993597956603902
],
[
2.6498041334480877,
1.304677696619755,
5.998894920038688
],
[
... | [
[
4.344405173264737,
0,
1.7209125408941017
],
[
2.1591194781951306,
5.8981279401621824,
0.8934842826494408
],
[
0,
0,
6.3441330605638635
]
] | [
39,
22,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.134824 | 0 | 0.012405 | 44 | 44 | [
"Co",
"Ti",
"Y"
] |
mp-1210613 | mp-1210613 | Mn2VPO7 | # generated using pymatgen
data_Mn2VPO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85037262
_cell_length_b 5.52417685
_cell_length_c 5.52419564
_cell_angle_alpha 105.84175237
_cell_angle_beta 97.75803318
_cell_angle_gamma 97.75799271
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn2VPO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66125537
_cell_length_b 8.81443201
_cell_length_c 4.85037262
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.93784295
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.045823765273327,
1.6480414322975643,
4.502080618579198
],
[
0.4528035434416688,
4.8837646931843866,
0.14913881384886843
],
[
2.475990209974474,
4.45594176030982,
2.9749749598200164
],
[
3.827888052313175,
2.0656397713509267,
1.0139808700619042
],
[... | [
[
4.8059770663492625,
0,
-0.6547510905455592
],
[
-0.9580372271399922,
5.227297454603472,
-1.5079973019159916
],
[
0,
0,
5.52419564
]
] | [
25,
25,
23,
15,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.460157 | 1.5979 | 0 | 8 | 8 | [
"Mn",
"O",
"P",
"V"
] |
mp-1188546 | mp-1188546 | Th2Co7 | # generated using pymatgen
data_Th2Co7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96418361
_cell_length_b 4.96418400
_cell_length_c 12.74795261
_cell_angle_alpha 78.77250032
_cell_angle_beta 78.77250195
_cell_angle_gamma 59.99999739
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Th2Co7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96418361
_cell_length_b 4.96418361
_cell_length_c 37.26477299
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.3662373317627156,
0.2170027086587123,
10.902966904594852
],
[
6.841598210988165,
4.0537793790528385,
3.7780898520462656
],
[
1.053987375745376,
0.6245079231218847,
7.438316468342409
],
[
6.1538481670055045,
3.646274164589666,
7.242740288298711
],
[... | [
[
4.869178541410376,
0,
0.9665521805493632
],
[
2.338657001340505,
4.2707820877115505,
0.966551966091754
],
[
0,
0,
12.74795261
]
] | [
90,
90,
90,
90,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.163953 | 0 | 0.023622 | 166 | 166 | [
"Co",
"Th"
] |
mp-28901 | mp-28901 | AlFeF5 | # generated using pymatgen
data_AlFeF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25089046
_cell_length_b 5.25089046
_cell_length_c 5.25089046
_cell_angle_alpha 139.81074561
_cell_angle_beta 106.04824300
_cell_angle_gamma 87.68670145
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AlFeF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60811400
_cell_length_b 6.31659800
_cell_length_c 7.57426600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.389208783851027,
2.4255306039370903,
3.9710635478012652
],
[
0,
0,
0
],
[
2.7951136008081243,
3.842186008472588,
2.8615541330731853
],
[
1.9833039668939305,
1.008875199401593,
5.080572962529344
],
[
1.9116612758922842,
3.5846868284974183,
... | [
[
3.3884753804024736,
0,
1.239645613299218
],
[
1.3899421872995807,
4.851061207874181,
1.4515910224102957
],
[
0,
0,
5.250890459893017
]
] | [
13,
26,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.312346 | 3.408 | 0.01022 | 71 | 71 | [
"Al",
"F",
"Fe"
] |
mp-1293112 | mp-1293112 | Li2Ti2V3O10 | # generated using pymatgen
data_Li2Ti2V3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21916823
_cell_length_b 5.16613093
_cell_length_c 7.73764829
_cell_angle_alpha 77.87958927
_cell_angle_beta 104.24011264
_cell_angle_gamma 103.40146685
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li2Ti2V3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16613093
_cell_length_b 5.21916823
_cell_length_c 7.73764829
_cell_angle_alpha 75.75988736
_cell_angle_beta 77.87958927
_cell_angle_gamma 76.59853315
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.5449828128455843,
3.916402182509018,
4.659810880926771
],
[
2.4667063026036615,
1.076744763957677,
5.475367798516575
],
[
0.877599791208975,
4.340563074566497,
6.448997810510559
],
[
5.12302361021753,
0.6525888384809032,
3.692100298242021
],
[
... | [
[
5.050970129434743,
0,
1.08471633963015
],
[
0.9615308512736431,
4.9665807062688625,
1.2838424837993965
],
[
0,
0,
7.73764829
]
] | [
3,
3,
22,
22,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.813493 | 1.1265 | 0.052619 | 1 | 1 | [
"Li",
"O",
"Ti",
"V"
] |
mp-1205808 | mp-1205808 | Rb2LiYbCl6 | # generated using pymatgen
data_Rb2LiYbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39857422
_cell_length_b 7.39857422
_cell_length_c 7.39857422
_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_Rb2LiYbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.46316400
_cell_length_b 10.46316400
_cell_length_c 10.46316400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
6.407353226304639,
4.530682915777512,
11.097861329999999
],
[
2.1357844087682127,
1.5102276385925046,
3.6992871099999993
],
[
4.2715688175364255,
3.020455277185008,
7.3985742199999995
],
[
0,
0,
0
],
[
3.2307156437673257,
4.492443951968349,
... | [
[
6.407353226304638,
0,
3.6992871100000007
],
[
2.1357844087682127,
6.040910554370016,
3.69928711
],
[
0,
0,
7.398574219999999
]
] | [
37,
37,
3,
70,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.180111 | 0 | 0.048486 | 225 | 225 | [
"Cl",
"Li",
"Rb",
"Yb"
] |
mp-1079607 | mp-1079607 | LiLaSn2 | # generated using pymatgen
data_LiLaSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.90514604
_cell_length_b 9.90514604
_cell_length_c 4.57392900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 153.04483314
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiLaSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61708400
_cell_length_b 19.26474001
_cell_length_c 4.57392900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.43044675,
1.4509763603892118,
6.054185353096108
],
[
1.1434822500000004,
3.03895859603887,
2.7748804049993
],
[
3.4304467499999998,
0.47338282232612533,
1.9751854182967947
],
[
1.1434822500000006,
4.016552134101955,
6.853890244944652
],
[
3.430... | [
[
4.573929,
0,
2.800723754688627e-16
],
[
7.220366099006879e-16,
4.4899349564280815,
-1.0760802819045923
],
[
0,
0,
9.90514604
]
] | [
3,
3,
57,
57,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.63449 | 0 | 0 | 63 | 63 | [
"La",
"Li",
"Sn"
] |
mp-1222695 | mp-1222695 | LaYMg4 | # generated using pymatgen
data_LaYMg4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12767706
_cell_length_b 6.12767706
_cell_length_c 6.12767706
_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_LaYMg4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66584400
_cell_length_b 8.66584400
_cell_length_c 8.66584400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.306724000147142,
3.7524205263894452,
9.191515590000002
],
[
0,
0,
0
],
[
3.537819537914095,
4.379590086715441,
6.12767706
],
[
2.652532382221547,
1.8756198823652377,
4.59431472705237
],
[
2.652532382221547,
1.8756198823652377,
7.6610393... | [
[
5.306724000147142,
0,
3.063838530000001
],
[
1.7689080000490476,
5.00322736851926,
3.063838530000001
],
[
0,
0,
6.12767706
]
] | [
57,
39,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.102823 | 0 | 0.022363 | 216 | 216 | [
"La",
"Mg",
"Y"
] |
mp-11905 | mp-11905 | LiNd2IrO6 | # generated using pymatgen
data_LiNd2IrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84090700
_cell_length_b 5.45152100
_cell_length_c 9.45966593
_cell_angle_alpha 55.37501589
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiNd2IrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45152100
_cell_length_b 5.84090700
_cell_length_c 9.45966593
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.62498411
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.725628833814789,
2.9204535,
3.8655229060345926
],
[
2.624213636166208,
5.410397108658,
1.933822362968578
],
[
0.10141519764858088,
2.4899436086579994,
1.9317005430660141
],
[
5.349842469980997,
3.3509633913419994,
5.7993452... | [
[
5.451257667629578,
0,
-0.05358222233836449
],
[
-3.576524030833684e-16,
5.840907,
3.576524030833684e-16
],
[
0,
0,
7.784628034407549
]
] | [
3,
3,
60,
60,
60,
60,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.717317 | 0 | 0 | 14 | 14 | [
"Ir",
"Li",
"Nd",
"O"
] |
mp-755596 | mp-755596 | TiCrO4 | # generated using pymatgen
data_TiCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55996244
_cell_length_b 5.55996244
_cell_length_c 5.55996244
_cell_angle_alpha 140.62099266
_cell_angle_beta 140.62099266
_cell_angle_gamma 56.91161261
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TiCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74655600
_cell_length_b 3.74655600
_cell_length_c 9.77647000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5327005737131074,
0.8746156410430427,
1.5176811589247412
],
[
0,
0,
0
],
[
3.1804569428916745,
1.611384860132573,
3.3278393622665665
],
[
2.4533713273575897,
2.790506682761162,
1.2959952091570066
],
[
1.884944204534541,
0.13784642195351204,... | [
[
3.5275034248016732,
0,
-1.26230006104734
],
[
-0.4517079795525883,
3.4984625641721707,
-1.262300061159015
],
[
0,
0,
5.55996244
]
] | [
22,
24,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.703238 | 0 | 0.071427 | 119 | 119 | [
"Cr",
"O",
"Ti"
] |
mp-1223256 | mp-1223256 | KTa2O6 | # generated using pymatgen
data_KTa2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54496093
_cell_length_b 7.54496093
_cell_length_c 7.54496093
_cell_angle_alpha 119.79292368
_cell_angle_beta 119.57848680
_cell_angle_gamma 90.54534139
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KTa2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56856400
_cell_length_b 7.59298000
_cell_length_c 10.61928601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.1075349632548694,
3.0882610894417533,
5.63463475705388
],
[
4.381394709615655,
3.0882610894417533,
-0.012265943392245404
],
[
-1.058789819851047,
6.1765221788835065,
1.8262483545538852
],
[
-2.1663247831059165,
3.08826108944175... | [
[
6.547719492721572,
0,
-3.7488404708922505
],
[
-4.332649566211833,
6.1765221788835065,
-0.0718118749999897
],
[
0,
0,
7.54496093
]
] | [
19,
19,
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.950621 | 0 | 0.076891 | 74 | 74 | [
"K",
"O",
"Ta"
] |
mp-1282653 | mp-1282653 | Li2CrNiO4 | # generated using pymatgen
data_Li2CrNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05029822
_cell_length_b 7.71588632
_cell_length_c 5.13509744
_cell_angle_alpha 92.53962204
_cell_angle_beta 113.22595573
_cell_angle_gamma 105.21790017
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li2CrNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.43786526
_cell_length_b 4.05029822
_cell_length_c 8.12323522
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.34844273
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.6308002819294487,
1.7561755822283993,
1.7201077968691894
],
[
2.506569897108663,
4.075007418233061,
6.216168032009003
],
[
3.261271219709616,
3.5251047558399646,
3.442113755307389
],
[
2.397436371081129,
1.1084224905073263,
6.617740987552258
],
[
... | [
[
3.9082726297194963,
0,
1.0631654258489707
],
[
1.7477172548891602,
4.6528972576308085,
1.2907028964290945
],
[
0,
0,
7.71588632
]
] | [
3,
3,
3,
3,
24,
24,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.919165 | 0 | 0.077592 | 8 | 8 | [
"Cr",
"Li",
"Ni",
"O"
] |
mp-1213719 | mp-1213719 | Cs2O3 | # generated using pymatgen
data_Cs2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56121537
_cell_length_b 8.56121537
_cell_length_c 8.56121537
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.88564000
_cell_length_b 9.88564000
_cell_length_c 9.88564000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
4.85716075621623,
1.4129948101188876e-16,
6.843949715554882
],
[
6.053693444499754,
3.495101538998597,
-3.4094184098977434
],
[
1.607215251558388,
4.206424604215591,
1.136472802730994
],
[
-3.2144305031167786,
6.990203077997194,
5.417080488486809
],
... | [
[
8.071591259333006,
0,
-2.8537384579319256
],
[
-4.035795629666504,
6.990203077997194,
-2.853738456034037
],
[
0,
0,
8.561215369999998
]
] | [
55,
55,
55,
55,
55,
55,
55,
55,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.028257 | 0 | 0.051856 | 220 | 220 | [
"Cs",
"O"
] |
mp-1226516 | mp-1226516 | CeNiSb | # generated using pymatgen
data_CeNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10546800
_cell_length_b 4.33396552
_cell_length_c 4.33392884
_cell_angle_alpha 119.99826250
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33394718
_cell_length_b 4.33394718
_cell_length_c 4.10546800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.105468,
3.7533394185208326,
-2.1670910824788576
],
[
2.052734,
2.5022387902078393,
0.00008236267710828045
],
[
2.052734,
1.25111939510392,
2.1669387066833274
]
] | [
[
4.105468,
0,
2.513874122600943e-16
],
[
-2.298269043847782e-16,
3.7533581853117592,
-2.1671149199500177
],
[
0,
0,
4.33396552
]
] | [
58,
28,
51
] | [
1,
1,
1
] | -0.830462 | 0 | 0 | 187 | 187 | [
"Ce",
"Ni",
"Sb"
] |
mp-1184040 | mp-1184040 | Eu2Ga2O5 | # generated using pymatgen
data_Eu2Ga2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93587400
_cell_length_b 3.93587400
_cell_length_c 7.58410300
_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_Eu2Ga2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93587400
_cell_length_b 3.93587400
_cell_length_c 7.58410300
_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,
3.7920515
],
[
1.9679369999999998,
1.967937,
1.892605319547
],
[
1.9679369999999998,
1.967937,
5.691497680453
],
[
1.967937,
0,
1.625258104694
],
[
1.967937,
0,
5.958844895306
],
[
1.967936999999... | [
[
3.935874,
0,
2.410027747973645e-16
],
[
-2.410027747973645e-16,
3.935874,
2.410027747973645e-16
],
[
0,
0,
7.584103
]
] | [
63,
63,
31,
31,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.638422 | 0 | 0.039236 | 123 | 123 | [
"Eu",
"Ga",
"O"
] |
mp-1077056 | mp-1077056 | GdAlGe | # generated using pymatgen
data_GdAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65356698
_cell_length_b 5.65356698
_cell_length_c 5.80150600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.50973675
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09724000
_cell_length_b 10.53868601
_cell_length_c 5.80150600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.291537548532455e-16,
3.2884810429046416,
4.351129500000001
],
[
2.048620001215416,
1.9808619605414688,
1.4503765000000015
],
[
0,
0,
2.900753
],
[
0,
0,
0
],
[
2.048620001215416,
1.1088594642731855,
4.351129500000001
],
[
4.8002... | [
[
4.097240002430831,
0,
1.1606536303385588e-15
],
[
-2.0486200012154145,
5.26934300344611,
3.461811352911084e-16
],
[
0,
0,
5.801506
]
] | [
64,
64,
13,
13,
32,
32
] | [
1,
1,
1
] | -0.695777 | 0 | 0 | 63 | 63 | [
"Al",
"Gd",
"Ge"
] |
mp-23956 | mp-23956 | K2MgH4 | # generated using pymatgen
data_K2MgH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41465369
_cell_length_b 7.41465369
_cell_length_c 7.41465369
_cell_angle_alpha 148.38876860
_cell_angle_beta 148.38876860
_cell_angle_gamma 45.31179134
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2MgH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03912600
_cell_length_b 4.03912600
_cell_length_c 13.68500200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3013630741569364,
2.493797255385897,
0.7151495231771187
],
[
1.2736198369158966,
1.3801167183797898,
4.499193872882521
],
[
0,
0,
0
],
[
-0.1557144969389847,
1.9369569868828436,
-0.550077573550812
],
[
1.9432059524754013,
1.662543104019573e... | [
[
3.8864119049508026,
0,
-1.1001551468387363
],
[
-0.31142899387796946,
3.873913973765687,
-1.100155147101624
],
[
0,
0,
7.41465369
]
] | [
19,
19,
12,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.34755 | 3.5537 | 0 | 139 | 139 | [
"K",
"Mg",
"H"
] |
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