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-1070573 | mp-1070573 | LaAl3Cu | # generated using pymatgen
data_LaAl3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16412408
_cell_length_b 6.16412408
_cell_length_c 6.16412408
_cell_angle_alpha 139.07494785
_cell_angle_beta 139.07494785
_cell_angle_gamma 59.26059000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LaAl3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30989000
_cell_length_b 4.30989000
_cell_length_c 10.71612799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.4671268979094814,
3.988716898538761,
3.1276499713945483
],
[
1.4000188940950324,
1.6106358912093663,
3.7519997434930743
],
[
0.575676511136903,
2.9849819536971234,
1.5427921244120162
],
[
2.8757540088626707,
0.9856772245277785,
1.542792124769679
],
... | [
[
4.037940419549099,
0,
-1.5067146229492048
],
[
-0.5622145759024358,
3.9986094583386897,
-1.506714623664529
],
[
0,
0,
6.16412408
]
] | [
57,
13,
13,
13,
29
] | [
1,
1,
1
] | -0.479104 | 0 | 0 | 107 | 107 | [
"Al",
"Cu",
"La"
] |
mp-1645322 | mp-1645322 | CaLaCrFeO6 | # generated using pymatgen
data_CaLaCrFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52926900
_cell_length_b 5.50652593
_cell_length_c 7.71058333
_cell_angle_alpha 89.74754638
_cell_angle_beta 90.00043231
_cell_angle_gamma 89.99929438
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CaLaCrFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50652593
_cell_length_b 5.52926900
_cell_length_c 9.45519790
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.36531977
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.6904995384123853,
2.557281382963225,
5.7916423790980796
],
[
5.443739797288515,
0.20733652894028912,
1.948561516984203
],
[
0.047669793052150695,
5.372077411036484,
5.794526087006651
],
[
2.8008812809739174,
2.9218316173640515,
1.9513533333743447
],
... | [
[
5.5064724778805045,
0,
0.024262483526760685
],
[
0.00006827960167014874,
5.529268999421024,
-0.00004171962231102366
],
[
0,
0,
7.71058333
]
] | [
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24,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.736748 | 0 | 0.027542 | 7 | 7 | [
"Ca",
"Cr",
"Fe",
"La",
"O"
] |
mp-1112659 | mp-1112659 | Cs2NaBiI6 | # generated using pymatgen
data_Cs2NaBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84930702
_cell_length_b 8.84930702
_cell_length_c 8.84930702
_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_Cs2NaBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.51481001
_cell_length_b 12.51481001
_cell_length_c 12.51481001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.5545748950693214,
1.8063572313524285,
4.424653510000001
],
[
7.663724685207968,
5.419071694057291,
13.27396053
],
[
5.109149790138646,
3.6127144627048597,
8.849307020000001
],
[
0,
0,
0
],
[
3.8147620182563893,
5.4432552046706375,
6.607... | [
[
7.663724685207967,
0,
4.424653510000001
],
[
2.554574895069323,
7.225428925409724,
4.424653510000001
],
[
0,
0,
8.84930702
]
] | [
55,
55,
11,
83,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.290091 | 2.2546 | 0.025545 | 225 | 225 | [
"Bi",
"Cs",
"I",
"Na"
] |
mp-1080018 | mp-1080018 | Th(CoSn)2 | # generated using pymatgen
data_Th(CoSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46007000
_cell_length_b 4.46007000
_cell_length_c 9.98227000
_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_Th(CoSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46007000
_cell_length_b 4.46007000
_cell_length_c 9.98227000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.3655026123682839e-16,
2.230035,
2.32496052343
],
[
2.230035,
0,
7.65730947657
],
[
0,
0,
0
],
[
2.230035,
2.230035,
2.7310052247365677e-16
],
[
-1.3655026123682839e-16,
2.230035,
6.25853391055
],
[
2.230035,
0,
3.723736... | [
[
4.46007,
0,
2.7310052247365677e-16
],
[
-2.7310052247365677e-16,
4.46007,
2.7310052247365677e-16
],
[
0,
0,
9.98227
]
] | [
90,
90,
27,
27,
27,
27,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.333974 | 0 | 0.02921 | 129 | 129 | [
"Co",
"Sn",
"Th"
] |
mp-1208445 | mp-1208445 | Tb5CuPb3 | # generated using pymatgen
data_Tb5CuPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23210125
_cell_length_b 9.23210125
_cell_length_c 6.68374300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999465
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tb5CuPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23210125
_cell_length_b 9.23210125
_cell_length_c 6.68374300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.0128072500000025,
5.965140629714395,
3.4439748056587
],
[
1.6709357500000008,
2.0300940141198973,
1.1720750727853693
],
[
5.0128072500000025,
7.9952346438342925,
-2.2719008468646806
],
[
1.670935750000003,
7.9952346438342925,
2.2718993537528185
],
... | [
[
6.683743,
0,
4.0926122356367637e-16
],
[
3.0610305097960328e-15,
7.9952346438342925,
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],
[
0,
0,
9.23210125
]
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
29,
29,
82,
82,
82,
82,
82,
82
] | [
1,
1,
1
] | -0.497296 | 0 | 0 | 193 | 193 | [
"Cu",
"Pb",
"Tb"
] |
mp-1227910 | mp-1227910 | BaLa(FeO3)2 | # generated using pymatgen
data_BaLa(FeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62499060
_cell_length_b 5.62499060
_cell_length_c 5.62499060
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaLa(FeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95493799
_cell_length_b 7.95493799
_cell_length_c 7.95493799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
3.247589837099114,
2.2963927963252986,
5.624990599999999
],
[
0,
0,
0
],
[
1.6237949185495566,
1.1481963981626477,
2.8124952999999993
],
[
4.871384755648672,
3.444589194487948,
8.4374859
],
[
3.247589837099114,
2.2963927963252986,
2.81249... | [
[
4.871384755648672,
0,
2.8124953000000006
],
[
1.623794918549557,
4.592785592650597,
2.8124953
],
[
0,
0,
5.624990599999999
]
] | [
56,
57,
26,
26,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.459375 | 0 | 0.042231 | 225 | 225 | [
"Ba",
"Fe",
"La",
"O"
] |
mp-979288 | mp-979288 | Ta2NbRh | # generated using pymatgen
data_Ta2NbRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58435145
_cell_length_b 4.58435145
_cell_length_c 4.58435145
_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_Ta2NbRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48325200
_cell_length_b 6.48325200
_cell_length_c 6.48325200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3233882718586751,
0.9357768211740152,
2.292175725
],
[
3.970164815576026,
2.807330463522047,
6.876527174999999
],
[
0,
0,
0
],
[
2.6467765437173507,
1.8715536423480312,
4.584351449999999
]
] | [
[
3.9701648155760267,
0,
2.2921757249999994
],
[
1.3233882718586745,
3.7431072846960625,
2.292175725
],
[
0,
0,
4.584351449999999
]
] | [
73,
73,
41,
45
] | [
1,
1,
1
] | -0.260154 | 0 | 0 | 225 | 225 | [
"Nb",
"Rh",
"Ta"
] |
mp-1227161 | mp-1227161 | CaPr3(FeO3)4 | # generated using pymatgen
data_CaPr3(FeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83460300
_cell_length_b 5.50877500
_cell_length_c 5.60277993
_cell_angle_alpha 89.87688533
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_CaPr3(FeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50877500
_cell_length_b 7.83460300
_cell_length_c 5.60277993
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.12311467
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.7139153690279176,
2.5589629754145213,
7.834603
],
[
0.07037282553813597,
5.341924575311391,
7.834603
],
[
2.8214942112374826,
3.0605058685557545,
3.9173015
],
[
5.4558280508800845,
0.26307792427635646,
3.9173015
],
[
2.7522291520183892,
0.0... | [
[
5.508775,
0,
3.3731518354864804e-16
],
[
0.012038999682347342,
5.602766995556522,
3.4307132538007657e-16
],
[
0,
0,
7.834603
]
] | [
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59,
59,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.636926 | 0 | 0 | 6 | 6 | [
"Ca",
"Fe",
"O",
"Pr"
] |
mp-752536 | mp-752536 | Mn5O8 | # generated using pymatgen
data_Mn5O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18769436
_cell_length_b 6.18769436
_cell_length_c 6.18769490
_cell_angle_alpha 57.96058356
_cell_angle_beta 57.96058356
_cell_angle_gamma 57.96058283
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mn5O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99598416
_cell_length_b 5.99598416
_cell_length_c 15.38611690
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.531648882079291,
2.4600162649230555,
5.998954709422774
],
[
0,
0,
0
],
[
3.531648882079291,
2.4600162649230555,
2.905107259422774
],
[
0.9090461731894454,
2.4600162649230555,
1.4525536297113866
],
[
4.440695055268737,
4.920032529846112,
... | [
[
5.245205417779691,
0,
2.9051072594227745
],
[
1.818092346378891,
4.920032529846112,
2.9051072594227736
],
[
0,
0,
6.1876949
]
] | [
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.886158 | 0 | 0.079741 | 166 | 166 | [
"Mn",
"O"
] |
mvc-3340 | mvc-3340 | VZnSF5 | # generated using pymatgen
data_VZnSF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43223769
_cell_length_b 7.62157510
_cell_length_c 12.04167156
_cell_angle_alpha 77.45897402
_cell_angle_beta 26.20508332
_cell_angle_gamma 88.69325374
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VZnSF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82240296
_cell_length_b 7.42048223
_cell_length_c 8.06251594
_cell_angle_alpha 92.96634609
_cell_angle_beta 107.22487348
_cell_angle_gamma 110.93532810
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.102083367331874,
3.411964333393321,
6.14899574206373
],
[
2.761453781430291,
0.0031038570628429438,
7.197840479346051
],
[
1.9762650956708363,
4.413875749951312,
0.6228726049499123
],
[
0.6644403278750143,
2.42679327998306,
5.328777333728264
],
[
... | [
[
5.561267591685241,
0,
-1.7241458678139792
],
[
-2.8949954018388357,
6.821663874380348,
-0.38400536005507435
],
[
0,
0,
8.062515944918026
]
] | [
23,
23,
30,
30,
16,
16,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.518536 | 0 | 0.068611 | 2 | 2 | [
"F",
"S",
"V",
"Zn"
] |
mp-1104301 | mp-1104301 | K3(PbCl4)2 | # generated using pymatgen
data_K3(PbCl4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69022300
_cell_length_b 8.99889746
_cell_length_c 9.01920649
_cell_angle_alpha 61.51589581
_cell_angle_beta 61.36173690
_cell_angle_gamma 61.98674132
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_K3(PbCl4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69022300
_cell_length_b 8.99889746
_cell_length_c 9.01920649
_cell_angle_alpha 61.51589581
_cell_angle_beta 61.36173690
_cell_angle_gamma 61.98674132
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.2360341686907015,
3.7566697849135178,
6.6554575119169135
],
[
5.049578202289164,
3.7566697849135178,
8.737974222831333
],
[
3.813544033598463,
0,
6.59211995591442
],
[
0,
0,
4.509603245
],
[
2.63656085377811,
1.... | [
[
7.627088067196926,
0,
4.165033421828839
],
[
2.472068337381403,
7.5133395698270355,
4.291708533833827
],
[
0,
0,
9.01920649
]
] | [
19,
19,
19,
82,
82,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.789394 | 0.0906 | 0.036435 | 2 | 2 | [
"Cl",
"K",
"Pb"
] |
mp-1225416 | mp-1225416 | Eu(ZnGa)2 | # generated using pymatgen
data_Eu(ZnGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34506700
_cell_length_b 4.34506700
_cell_length_c 6.18891876
_cell_angle_alpha 69.44929833
_cell_angle_beta 69.44929833
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Eu(ZnGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34506700
_cell_length_b 4.34506700
_cell_length_c 10.74484201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
1.3462481657007204,
1.550850292134727,
3.59101461546661
],
[
2.150491234198813,
2.4773218220538777,
-0.4526465606009575
],
[
2.908462473380271,
1.007043028547151,
1.569183851402784
],
[
0.5882769265192636,
3.021129085641454,
... | [
[
4.0685552468107735,
0,
-1.5252755285972206
],
[
-0.5718158469112397,
4.028172114188604,
-1.525274824477052
],
[
0,
0,
6.1889184079399255
]
] | [
63,
30,
30,
31,
31
] | [
1,
1,
1
] | -0.383552 | 0 | 0.001127 | 139 | 139 | [
"Eu",
"Ga",
"Zn"
] |
mp-1207200 | mp-1207200 | NdAlSi2 | # generated using pymatgen
data_NdAlSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18069828
_cell_length_b 4.18069828
_cell_length_c 11.04566800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000447
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NdAlSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18069828
_cell_length_b 4.18069828
_cell_length_c 11.04566800
_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,
9.047241562767999
],
[
0,
0,
1.9984264372320009
],
[
2.0903489987675945,
1.2068636658594902,
4.566157648852001
],
[
-6.728209840206682e-16,
2.413727331718981,
6.479510351148
],
[
2.0903489987675945,
1.2068636658594902,
0.05689623586... | [
[
4.180697997535189,
0,
1.1842953562177314e-15
],
[
-2.0903489987675954,
3.620590997578471,
2.559939383401422e-16
],
[
0,
0,
11.045668
]
] | [
60,
60,
13,
13,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.444382 | 0 | 0.033604 | 164 | 164 | [
"Al",
"Nd",
"Si"
] |
mp-4767 | mp-4767 | Ce(SiOs)2 | # generated using pymatgen
data_Ce(SiOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72095768
_cell_length_b 5.72095768
_cell_length_c 5.72095768
_cell_angle_alpha 136.95101955
_cell_angle_beta 136.95101955
_cell_angle_gamma 62.51342085
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ce(SiOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19802600
_cell_length_b 4.19802600
_cell_length_c 9.78113401
_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
],
[
2.0744900043985885,
2.4267266995298056,
-0.46115215791988345
],
[
1.223290767278053,
1.4309986357840137,
3.1016160691042094
],
[
2.777073940260434,
0.9644303693980854,
1.3202277749490337
],
[
0.5207035336387338,
2.893291108194256... | [
[
3.905259143571285,
0,
-1.5402510649874814
],
[
-0.6074816696721166,
3.857721477592342,
-1.540251065241422
],
[
0,
0,
5.72095768
]
] | [
58,
14,
14,
76,
76
] | [
1,
1,
1
] | -0.717773 | 0 | 0 | 139 | 139 | [
"Ce",
"Si",
"Os"
] |
mp-557023 | mp-557023 | NbVF6 | # generated using pymatgen
data_NbVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78855031
_cell_length_b 5.78855031
_cell_length_c 5.78854986
_cell_angle_alpha 57.39888097
_cell_angle_beta 57.39888097
_cell_angle_gamma 57.39887441
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NbVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55949619
_cell_length_b 5.55949619
_cell_length_c 14.45136053
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.291984876350875,
2.2839125102347944,
5.564027752758324
],
[
0,
0,
0
],
[
4.4711222052206905,
1.175164343016211,
4.354369127567765
],
[
2.3877922387350194,
3.0315969487103587,
3.9189244329174127
],
[
1.9357971491612456,
0.7912021074455783,
... | [
[
4.876517172316084,
0,
2.6697528227583245
],
[
1.7074525803856655,
4.567825020469588,
2.6697528227583245
],
[
0,
0,
5.78854986
]
] | [
41,
23,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.164888 | 0 | 0.000379 | 148 | 148 | [
"F",
"Nb",
"V"
] |
mp-31462 | mp-31462 | Er5BiPt2 | # generated using pymatgen
data_Er5BiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74986736
_cell_length_b 8.74986736
_cell_length_c 8.74986736
_cell_angle_alpha 127.18057995
_cell_angle_beta 127.18057995
_cell_angle_gamma 77.95626893
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Er5BiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78365400
_cell_length_b 7.78365400
_cell_length_c 13.60404999
_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
],
[
2.6260035065770015,
3.377991462896055,
-3.462067882390622
],
[
3.8323211735313345,
6.62174154505662,
-3.7570253780354617
],
[
0.6710548074862361,
5.347042954566943,
-1.372778854956579
],
[
6.00730802632117,
3.243750082160566,
... | [
[
6.971323798191077,
0,
-3.4620678825119002
],
[
-1.719316785037075,
6.75598292579211,
-3.462067882269343
],
[
0,
0,
8.749867360000001
]
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
83,
83,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.931931 | 0 | 0 | 140 | 140 | [
"Bi",
"Er",
"Pt"
] |
mp-1208889 | mp-1208889 | Sr2DyTaO6 | # generated using pymatgen
data_Sr2DyTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85838758
_cell_length_b 5.93250600
_cell_length_c 8.33047382
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.28521362
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2DyTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85838758
_cell_length_b 5.93250600
_cell_length_c 10.16029651
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.92577190
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.045776873376697495,
2.75502612387,
2.0909293153189616
],
[
5.812538122361422,
3.17747987613,
6.210382059513602
],
[
2.8833806244923617,
5.7212791238700005,
2.059726372097321
],
[
2.9749343712457574,
0.21122687613,
6.241585002735244
],
[
0,
... | [
[
5.8583149957381195,
0,
-0.02916244516743579
],
[
-3.632612241911234e-16,
5.932506,
3.632612241911234e-16
],
[
0,
0,
8.33047382
]
] | [
38,
38,
38,
38,
66,
66,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.602917 | 3.8496 | 0 | 14 | 14 | [
"Dy",
"O",
"Sr",
"Ta"
] |
mp-1228620 | mp-1228620 | Ba2Ca2Tl2Cu3O10 | # generated using pymatgen
data_Ba2Ca2Tl2Cu3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87998300
_cell_length_b 3.89488200
_cell_length_c 18.58130499
_cell_angle_alpha 83.98398336
_cell_angle_beta 84.00707919
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Ba2Ca2Tl2Cu3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87998300
_cell_length_b 3.89488200
_cell_length_c 36.75371000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_str... | [
[
0.5389347611429745,
0.5351399053153226,
5.1337246225915045
],
[
3.2772499168251983,
3.3145519585421583,
12.63675665019306
],
[
0.16970051315545548,
0.172016310026882,
1.616532797343075
],
[
3.6462292294317225,
3.70071718736095,
16.151520041072374
],
... | [
[
3.8587781278089825,
0,
-0.4050918915900462
],
[
-0.04285348478649442,
3.8731944075223264,
-0.4082088366307462
],
[
0,
0,
18.58130498978468
]
] | [
56,
56,
20,
20,
81,
81,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.938834 | 0 | 0.006452 | 44 | 44 | [
"Ba",
"Ca",
"Cu",
"O",
"Tl"
] |
mp-1219509 | mp-1219509 | ReOs | # generated using pymatgen
data_ReOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.77826246
_cell_length_b 2.77826246
_cell_length_c 4.39802300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001092
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | # generated using pymatgen
data_ReOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.77826246
_cell_length_b 2.77826246
_cell_length_c 4.39802300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | [
[
7.483546374649277e-16,
1.6040306674119107,
3.7575219824382976e-16
],
[
0,
0,
2.1990115
]
] | [
[
2.778262001431815,
0,
7.870175718484637e-16
],
[
-1.3891310007159068,
2.4060460011178657,
1.7011951144151256e-16
],
[
0,
0,
4.398023
]
] | [
75,
76
] | [
1,
1,
1
] | -0.085845 | 0 | 0 | 187 | 187 | [
"Os",
"Re"
] |
mp-14242 | mp-14242 | Tl2GeSe3 | # generated using pymatgen
data_Tl2GeSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09331000
_cell_length_b 7.23949245
_cell_length_c 8.95971342
_cell_angle_alpha 89.58572140
_cell_angle_beta 111.77099072
_cell_angle_gamma 113.55201644
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Tl2GeSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09331000
_cell_length_b 7.23949245
_cell_length_c 8.95971342
_cell_angle_alpha 89.58572140
_cell_angle_beta 111.77099072
_cell_angle_gamma 113.55201644
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.913422802214428,
4.45691213110964,
10.001385497897274
],
[
2.7679865084294697,
2.087890076148435,
1.6415650855083797
],
[
8.682740322473649,
6.264521052732247,
5.314525199093153
],
[
0.9986689881702487,
0.280281154525827,
6.328425384312499
],
[
... | [
[
6.587370685305466,
0,
2.6308922840888416
],
[
3.0940386253384315,
6.5448022072580745,
0.05234487931681158
],
[
0,
0,
8.95971342
]
] | [
81,
81,
81,
81,
32,
32,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.613973 | 1.1446 | 0 | 2 | 2 | [
"Ge",
"Se",
"Tl"
] |
mp-1025364 | mp-1025364 | Dy(TiGa2)2 | # generated using pymatgen
data_Dy(TiGa2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51667030
_cell_length_b 5.51667030
_cell_length_c 5.51667030
_cell_angle_alpha 104.07914728
_cell_angle_beta 104.07914728
_cell_angle_gamma 120.89564139
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Dy(TiGa2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78679600
_cell_length_b 6.78679600
_cell_length_c 5.44182000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.3669383413234284,
2.399494737154309,
4.1003314674319
],
[
4.733876682473653,
2.399494737154309,
5.442327784765597
],
[
4.733874315571593,
2.902116899746022,
2.6839912927898504
],
[
2.3669407082254885,
1.8968725745625958,
1.... | [
[
4.733876682300449,
0,
2.683992634667395
],
[
2.3669383414966325,
4.798989474308618,
1.341996317530102
],
[
0,
0,
5.5166703
]
] | [
66,
22,
22,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.535224 | 0 | 0.009664 | 139 | 139 | [
"Dy",
"Ti",
"Ga"
] |
mp-1302604 | mp-1302604 | NaMn3V4O12 | # generated using pymatgen
data_NaMn3V4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49868806
_cell_length_b 6.49815901
_cell_length_c 6.47999184
_cell_angle_alpha 70.59501386
_cell_angle_beta 70.59047377
_cell_angle_gamma 109.52949589
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_NaMn3V4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.61610493
_cell_length_b 10.61610493
_cell_length_c 6.47999184
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
6.1113840881072194,
0.000005308256814627112,
-2.152848592525028
],
[
3.0596981121563283,
0.005149009110188298,
2.168241832770992
],
[
4.583154066939677,
2.6558695155487535,
0.011868236440829018
],
[
1.5318493011962244,
2.6465853743799705,
4.3299366219611... | [
[
6.111717175284893,
0,
-2.153417612957189
],
[
-3.0544502084643956,
5.308256814627112,
-2.172283138364064
],
[
0,
0,
6.49868806
]
] | [
11,
25,
25,
25,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.291228 | 0.2368 | 0.053708 | 148 | 148 | [
"Mn",
"Na",
"O",
"V"
] |
mp-1218971 | mp-1218971 | SmThN2 | # generated using pymatgen
data_SmThN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26443565
_cell_length_b 6.26443565
_cell_length_c 6.26443524
_cell_angle_alpha 33.74402774
_cell_angle_beta 33.74402774
_cell_angle_gamma 33.74402297
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmThN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63631419
_cell_length_b 3.63631419
_cell_length_c 17.70649674
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5298216585018016,
1.550242908782893,
4.187602232394575
],
[
0,
0,
0
],
[
1.2788248483726607,
0.7836477903897524,
2.0479241408354585
],
[
3.7808184686309425,
2.3168380271760336,
6.327280323953695
]
] | [
[
3.4797910241901673,
0,
1.0553846123945754
],
[
1.5798522928134366,
3.100485817565786,
1.0553846123945754
],
[
0,
0,
6.26443524
]
] | [
62,
90,
7,
7
] | [
1,
1,
1
] | -1.735519 | 0 | 0 | 166 | 166 | [
"N",
"Sm",
"Th"
] |
mp-1182952 | mp-1182952 | AgBiTe2 | # generated using pymatgen
data_AgBiTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44581052
_cell_length_b 4.44581052
_cell_length_c 20.96159700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000773
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_AgBiTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44581052
_cell_length_b 4.44581052
_cell_length_c 20.96159700
_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
],
[
-8.059144092713514e-16,
2.5667900004550406,
14.032133225337002
],
[
2.22290500027817,
1.2833950002275205,
6.929463774663001
],
[
0,
0,
10.4807985
],
[
-8.059144092713514e-16,
2.5667900004550406,
3.4546179167790014
],
[
... | [
[
4.445810000556341,
0,
1.2593954744852167e-15
],
[
-2.222905000278171,
3.8501850006825613,
2.722273811466815e-16
],
[
0,
0,
20.961597
]
] | [
47,
47,
47,
83,
83,
83,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.362669 | 0 | 0.017846 | 164 | 164 | [
"Ag",
"Bi",
"Te"
] |
mp-865834 | mp-865834 | Yb3GeO | # generated using pymatgen
data_Yb3GeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56514627
_cell_length_b 6.56514627
_cell_length_c 6.57013871
_cell_angle_alpha 60.20897493
_cell_angle_beta 60.20897493
_cell_angle_gamma 60.28464574
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb3GeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.35482399
_cell_length_b 6.59337200
_cell_length_c 6.57013871
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.06636443
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.879431743890302,
1.153144823511217,
4.904348992963979
],
[
2.700561450167637,
4.224401138758431,
8.18941834796398
],
[
2.070954104745217,
1.3837393719193014,
3.2118851931250973
],
[
5.589721502829348,
3.8800876258862305,
6.596816054617177
],
[
... | [
[
5.697518136691552,
0,
3.261814315463979
],
[
1.882475057366386,
5.3775459622696475,
3.261814315463979
],
[
0,
0,
6.57013871
]
] | [
70,
70,
70,
70,
70,
70,
32,
32,
8,
8
] | [
1,
1,
1
] | -1.884682 | 0.328 | 0 | 15 | 15 | [
"Ge",
"O",
"Yb"
] |
mp-1340 | mp-1340 | Ga2Se3 | # generated using pymatgen
data_Ga2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89657812
_cell_length_b 6.89657812
_cell_length_c 6.76989570
_cell_angle_alpha 80.95245770
_cell_angle_beta 80.95245770
_cell_angle_gamma 120.81403879
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ga2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81154800
_cell_length_b 11.99391400
_cell_length_c 6.76989570
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.56824654
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.571725317893457,
4.089384204853197,
6.390010312693191
],
[
0.3947910477625207,
1.2338640614086571,
4.199309230917121
],
[
4.040400404051272,
2.3654642377155395,
3.10607935639587
],
[
0.9800795864006454,
3.3326360034465363,
7.696178626860349
],
[
... | [
[
6.685665984703917,
0,
1.0645929409175612
],
[
1.6607226606941885,
5.685433096223689,
3.363783119170792
],
[
0,
0,
6.896578119999999
]
] | [
31,
31,
31,
31,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.868147 | 1.6844 | 0 | 9 | 9 | [
"Ga",
"Se"
] |
mp-1227055 | mp-1227055 | CaLaSi4 | # generated using pymatgen
data_CaLaSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40989232
_cell_length_b 7.40989232
_cell_length_c 7.40989232
_cell_angle_alpha 145.68031633
_cell_angle_beta 145.68031633
_cell_angle_gamma 49.32184546
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaLaSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37240600
_cell_length_b 4.37240600
_cell_length_c 13.46811599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7456877215713399,
3.119052255261713,
2.4149183578487383
],
[
0,
0,
0
],
[
2.708167352855641,
0.6814339017842179,
1.36053914000011
],
[
2.2143190918381017,
2.4365495582380263,
-0.23879419433248933
],
[
3.35931784381141,
1.3979342683902578,
... | [
[
4.177770036714618,
0,
-1.2900278018188873
],
[
-0.3983397168097525,
4.158736340348951,
-1.2900278022620528
],
[
0,
0,
7.40989232
]
] | [
20,
57,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.468918 | 0 | 0.006165 | 119 | 119 | [
"Ca",
"La",
"Si"
] |
mp-1220342 | mp-1220342 | Nb6GaSn | # generated using pymatgen
data_Nb6GaSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26731900
_cell_length_b 5.26731900
_cell_length_c 5.26731900
_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_Nb6GaSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26731900
_cell_length_b 5.26731900
_cell_length_c 5.26731900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.6126513383595093e-16,
2.6336595,
3.949941448824
],
[
2.6336595,
1.317377551176,
2.4193124390176426e-16
],
[
3.9499414488239997,
0,
2.6336595000000003
],
[
-1.6126513383595093e-16,
2.6336595,
1.317377551176
],
[
2.6336594999999994,
3.949941... | [
[
5.267319,
0,
3.2253026767190185e-16
],
[
-3.2253026767190185e-16,
5.267319,
3.2253026767190185e-16
],
[
0,
0,
5.267319
]
] | [
41,
41,
41,
41,
41,
41,
31,
50
] | [
1,
1,
1
] | -0.147405 | 0 | 0.048032 | 200 | 200 | [
"Ga",
"Nb",
"Sn"
] |
mp-974355 | mp-974355 | Mn2S3 | # generated using pymatgen
data_Mn2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26300210
_cell_length_b 6.26300210
_cell_length_c 6.26300221
_cell_angle_alpha 54.50392377
_cell_angle_beta 54.50392377
_cell_angle_gamma 54.50392493
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mn2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73571197
_cell_length_b 5.73571197
_cell_length_c 15.94777686
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.870717530172175,
3.99332109972171,
7.391262667458813
],
[
4.58755697074023,
3.1205023837852908,
3.619461140181408
],
[
2.38462602986804,
1.6220466052193765,
7.896356204912074
],
[
1.1014654704360944,
0.7492278892829574,
4.124554677634667
],
[
3... | [
[
5.099056256905257,
0,
2.6264075675467398
],
[
1.8731267437030121,
4.742548989004668,
2.62640756754674
],
[
0,
0,
6.26300221
]
] | [
25,
25,
25,
25,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.844167 | 0 | 0 | 167 | 167 | [
"Mn",
"S"
] |
mp-7903 | mp-7903 | Cs2ZrF6 | # generated using pymatgen
data_Cs2ZrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52228655
_cell_length_b 6.52228655
_cell_length_c 5.14377300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000556
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cs2ZrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52228655
_cell_length_b 6.52228655
_cell_length_c 5.14377300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5567904351750013,
1.8828218421997311,
3.261143457709615
],
[
1.5869825648250018,
3.7656436843994623,
3.654192283852463e-7
],
[
0,
0,
0
],
[
1.1296394198489994,
0.8547822881402563,
1.4805265183655885
],
[
1.129639419849,
0.8547822881402563,
... | [
[
5.143773,
0,
3.1496525699952893e-16
],
[
2.1625538312105596e-15,
5.6484655265991925,
-3.2611427268711566
],
[
0,
0,
6.52228655
]
] | [
55,
55,
40,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.67503 | 6.6983 | 0 | 164 | 164 | [
"Cs",
"Zr",
"F"
] |
mp-1228377 | mp-1228377 | Ba3Sr(CoO3)4 | # generated using pymatgen
data_Ba3Sr(CoO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78571631
_cell_length_b 5.67624552
_cell_length_c 9.81492540
_cell_angle_alpha 90.07501039
_cell_angle_beta 90.06563383
_cell_angle_gamma 90.15791252
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Ba3Sr(CoO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78571631
_cell_length_b 5.67624552
_cell_length_c 9.81492540
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.604863126122069,
5.671757565388615,
3.2802622260436487
],
[
1.1966826007851408,
0.0037122472741216135,
6.553286594844251
],
[
1.2049367198885552,
2.83900637940385,
1.6180882967113384
],
[
3.597102905466575,
2.8298733429144596,
8.170783584448817
],
... | [
[
4.785713170018145,
0,
-0.005482163340681518
],
[
0.015652765953710495,
5.676219073580449,
0.007431215216595481
],
[
0,
0,
9.8149254
]
] | [
56,
56,
56,
38,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.035912 | 1.0223 | 0.010077 | 25 | 25 | [
"Ba",
"Co",
"O",
"Sr"
] |
mp-867164 | mp-867164 | Pm3Sn | # generated using pymatgen
data_Pm3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93344300
_cell_length_b 4.93344300
_cell_length_c 4.93344300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_Pm3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93344300
_cell_length_b 4.93344300
_cell_length_c 4.93344300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
2.4667215,
0,
1.5104312946814787e-16
],
[
-1.5104312946814787e-16,
2.4667215,
1.5104312946814787e-16
],
[
0,
0,
2.4667215
],
[
2.4667215,
2.4667215,
2.4667215000000002
]
] | [
[
4.933443,
0,
3.0208625893629574e-16
],
[
-3.0208625893629574e-16,
4.933443,
3.0208625893629574e-16
],
[
0,
0,
4.933443
]
] | [
61,
61,
61,
50
] | [
1,
1,
1
] | -0.435955 | 0 | 0 | 221 | 221 | [
"Pm",
"Sn"
] |
mp-1206625 | mp-1206625 | Nd2Ge2Ru | # generated using pymatgen
data_Nd2Ge2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02968522
_cell_length_b 6.02968522
_cell_length_c 10.59528723
_cell_angle_alpha 62.76368348
_cell_angle_beta 62.76368348
_cell_angle_gamma 42.45262974
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nd2Ge2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.24123399
_cell_length_b 4.36612800
_cell_length_c 10.59528723
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.40436817
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
5.6382619038051995,
3.781289140866988,
4.61869636721687
],
[
0.676893900644291,
1.8335556361630405,
6.629278973303693
],
[
3.999345444954058,
1.4579842838722792,
2.061193164414174
],
[
2.3158103594954316,
4.156860493157749,
9.186782176106389
],
[
... | [
[
4.249141348760431,
0,
1.0039280306474359
],
[
2.066014455689059,
5.6148447770300285,
0.7498041417789857
],
[
0,
0,
9.494243168094142
]
] | [
60,
60,
60,
60,
32,
32,
32,
32,
44,
44
] | [
1,
1,
1
] | -0.731941 | 0 | 0.008729 | 12 | 12 | [
"Ge",
"Nd",
"Ru"
] |
mp-9906 | mp-9906 | Y(Re2Si)2 | # generated using pymatgen
data_Y(Re2Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41295400
_cell_length_b 7.41295400
_cell_length_c 4.14608800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Y(Re2Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41295400
_cell_length_b 7.41295400
_cell_length_c 4.14608800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-2.2695625970816414e-16,
3.706477,
3.7064770000000005
],
[
2.073044,
0,
1.2693733495458127e-16
],
[
-2.9858365527206086e-16,
4.8762411412,
6.716603340102
],
[
2.073044,
1.1697641411999997,
4.4028276598980005
],
[
-4.2639180336411614e-17,
0.69... | [
[
4.146088,
0,
2.5387466990916254e-16
],
[
-4.539125194163285e-16,
7.412954,
4.539125194163285e-16
],
[
0,
0,
7.412954
]
] | [
39,
39,
75,
75,
75,
75,
75,
75,
75,
75,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.464432 | 0 | 0 | 136 | 136 | [
"Y",
"Re",
"Si"
] |
mp-1518103 | mp-1518103 | BaSrPrWO6 | # generated using pymatgen
data_BaSrPrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08731619
_cell_length_b 6.10283759
_cell_length_c 8.57081349
_cell_angle_alpha 90.17786360
_cell_angle_beta 90.79803280
_cell_angle_gamma 90.15925964
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_BaSrPrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08731619
_cell_length_b 6.10283759
_cell_length_c 8.57081349
_cell_angle_alpha 90.17786360
_cell_angle_beta 90.79803280
_cell_angle_gamma 90.15925964
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.007108620181436,
3.2228745442974547,
6.406822285236761
],
[
3.096846108584186,
2.8799093202331454,
2.0981530221396354
],
[
0.04734513584128613,
0.21714174904357442,
6.398384990530358
],
[
6.056609592924336,
5.885642115487025,
2.1065903168460367
],
... | [
[
6.086725737368454,
0,
-0.08478322412230305
],
[
0.01722899139716798,
6.1027838645306,
0.018945041498698523
],
[
0,
0,
8.57081349
]
] | [
56,
56,
38,
38,
59,
59,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.041906 | 2.1063 | 0.041803 | 2 | 2 | [
"Ba",
"O",
"Pr",
"Sr",
"W"
] |
mp-1188793 | mp-1188793 | NaCO3 | # generated using pymatgen
data_NaCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.45658600
_cell_length_b 3.66379000
_cell_length_c 8.35935866
_cell_angle_alpha 68.66540015
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_NaCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66379000
_cell_length_b 9.45658600
_cell_length_c 8.35935866
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.33459985
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7459884886529635,
1.663462422296625,
4.761287028553999
],
[
2.43842651076886,
2.2297905765158883,
0.0329940285540003
],
[
0.2952615101906839,
6.123043575328402,
4.695298971445999
],
[
0.6028234880747868,
5.556715421109137,
9.423591971446
],
[
0... | [
[
3.66379,
0,
2.2434243481240406e-16
],
[
-0.6225400011563529,
7.786505997625026,
4.783074067980618e-16
],
[
0,
0,
9.456586
]
] | [
11,
11,
11,
11,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.777047 | 0.6706 | 0.014881 | 14 | 14 | [
"C",
"Na",
"O"
] |
mp-1220049 | mp-1220049 | NiRuS4 | # generated using pymatgen
data_NiRuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65563900
_cell_length_b 5.59467500
_cell_length_c 5.67486292
_cell_angle_alpha 89.35739000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NiRuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59467500
_cell_length_b 5.65563900
_cell_length_c 5.67486292
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.64261000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.797161561853068,
2.8278195,
5.643489590595013
],
[
2.7971615618530676,
5.655639,
2.806058130595013
],
[
-1.7315400496207342e-16,
2.8278195,
2.83743146
],
[
0,
0,
0
],
[
4.976351814169061,
0.627668471859,
3.4141192445832504
],
[
... | [
[
5.594323123706136,
0,
-0.06274665880997397
],
[
-3.4630800992414685e-16,
5.655639,
3.4630800992414685e-16
],
[
0,
0,
5.67486292
]
] | [
28,
28,
44,
44,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.70861 | 0 | 0.03002 | 14 | 14 | [
"Ni",
"Ru",
"S"
] |
mp-1105006 | mp-1105006 | Dy3Ga8Ag3 | # generated using pymatgen
data_Dy3Ga8Ag3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43159600
_cell_length_b 8.31032640
_cell_length_c 8.31032640
_cell_angle_alpha 69.30034268
_cell_angle_beta 74.53605770
_cell_angle_gamma 74.53605770
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Dy3Ga8Ag3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43159600
_cell_length_b 9.44991000
_cell_length_c 12.93469201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.8787782723689332,
3.815218993367747,
6.214688015208961
],
[
3.7049761911155126,
1.5513901297111137,
3.2282174933866967
],
[
2.0525803536223535,
6.0790478570243796,
9.201158537031224
],
[
2.8600212444680624,
0.5726338491525519,
6.282489336413354
],
... | [
[
4.271165321799606,
0,
1.1816047990222711
],
[
1.48639122293826,
7.630437986735494,
2.937444831395651
],
[
0,
0,
8.3103264
]
] | [
66,
66,
66,
31,
31,
31,
31,
31,
31,
31,
31,
47,
47,
47
] | [
1,
1,
1
] | -0.453153 | 0 | 0 | 71 | 71 | [
"Ag",
"Dy",
"Ga"
] |
mp-571324 | mp-571324 | CNCl | # generated using pymatgen
data_CNCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65954678
_cell_length_b 7.65954678
_cell_length_c 8.27558368
_cell_angle_alpha 65.75907212
_cell_angle_beta 65.75907212
_cell_angle_gamma 60.06696258
_symmetry_Int_Tables_number 1
_chemical_formula_structural CN... | # generated using pymatgen
data_CNCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.26224600
_cell_length_b 7.66729800
_cell_length_c 8.27558368
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.31057160
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.435154317773483,
5.404545338143164,
5.213710360485573
],
[
3.649260400990747,
3.232240829983198,
4.74313979076996
],
[
6.110489296867969,
3.1767390641004343,
9.822072770201183
],
[
5.34346511079174,
4.34478205877707,
5.684280930201183
],
[
6.32... | [
[
6.984182057329389,
0,
3.1448144404855713
],
[
2.775567640529327,
6.4089798940836324,
3.1448144404855713
],
[
0,
0,
8.27558368
]
] | [
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -0.294457 | 3.7938 | 0 | 15 | 15 | [
"C",
"Cl",
"N"
] |
mp-1229053 | mp-1229053 | AgHgAsO4 | # generated using pymatgen
data_AgHgAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25996707
_cell_length_b 6.91956149
_cell_length_c 6.34946456
_cell_angle_alpha 76.86458693
_cell_angle_beta 54.66695882
_cell_angle_gamma 48.46845425
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AgHgAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31964800
_cell_length_b 11.01475601
_cell_length_c 12.31192000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.811124687757839,
3.4497114333462324,
4.902717229819875
],
[
2.811124689199064,
0.6960224319842551,
1.4429364833040368
],
[
5.622249376594049,
4.839024637825388,
6.345653713027872
],
[
5.622249378035274,
2.085335636463411,
2.8858729665120344
],
[
... | [
[
5.622249379126698,
0,
2.885872966800911
],
[
2.8111246866808974,
5.507378002723956,
1.4429364826375326
],
[
0,
0,
6.919561493794598
]
] | [
47,
47,
80,
80,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.135166 | 0 | 0.003723 | 43 | 43 | [
"Ag",
"As",
"Hg",
"O"
] |
mp-11923 | mp-11923 | Rb2TaCuS4 | # generated using pymatgen
data_Rb2TaCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.99435844
_cell_length_b 12.48279445
_cell_length_c 7.46811421
_cell_angle_alpha 85.15391598
_cell_angle_beta 62.72271190
_cell_angle_gamma 32.12337211
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Rb2TaCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61263200
_cell_length_b 13.84157800
_cell_length_c 24.32650799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.4981516686869005,
0,
5.469508880693862
],
[
0.9708055303079796,
0,
8.2750878857013
],
[
6.4397627283005425,
3.4603944991512736,
3.2954929776744732
],
[
4.498151667684585,
3.4603944991512736,
11.710906105117395
],
[
0,
0,
0
],
[
... | [
[
5.468957198994879,
0,
1.2618023169724004
],
[
2.7344785974928087,
6.920788998302547,
0.6309011579105082
],
[
0,
0,
12.48279444942276
]
] | [
37,
37,
37,
37,
73,
73,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.35008 | 2.3516 | 0 | 70 | 70 | [
"Cu",
"Rb",
"S",
"Ta"
] |
mp-776093 | mp-776093 | CsAsO3 | # generated using pymatgen
data_CsAsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46077000
_cell_length_b 5.93704700
_cell_length_c 12.59463300
_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_CsAsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46077000
_cell_length_b 5.93704700
_cell_length_c 12.59463300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.0955775,
0.503265663049,
7.576943807433001
],
[
1.3651925,
0.503265663049,
11.315005692566999
],
[
1.3651924999999998,
5.433781336950999,
5.017689192567
],
[
4.0955775,
5.433781336950999,
1.2796273074330005
],
[
1.3651924999999998,
2.609623... | [
[
5.46077,
0,
3.343757250689946e-16
],
[
-3.635392802468698e-16,
5.937047,
3.635392802468698e-16
],
[
0,
0,
12.594633
]
] | [
55,
55,
55,
55,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.893372 | 2.6314 | 0 | 57 | 57 | [
"As",
"Cs",
"O"
] |
mp-1187611 | mp-1187611 | TmLuAg2 | # generated using pymatgen
data_TmLuAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05379965
_cell_length_b 5.05379965
_cell_length_c 5.05379965
_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_TmLuAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14715201
_cell_length_b 7.14715201
_cell_length_c 7.14715201
_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
],
[
2.9178125883579358,
2.0632050674593683,
5.05379965
],
[
1.4589062941789677,
1.0316025337296835,
2.526899824999999
],
[
4.376718882536904,
3.094807601189053,
7.580699474999999
]
] | [
[
4.376718882536905,
0,
2.5268998249999997
],
[
1.458906294178967,
4.126410134918737,
2.526899825
],
[
0,
0,
5.05379965
]
] | [
69,
71,
47,
47
] | [
1,
1,
1
] | -0.347806 | 0 | 0 | 225 | 225 | [
"Ag",
"Lu",
"Tm"
] |
mp-20365 | mp-20365 | NpGe3 | # generated using pymatgen
data_NpGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22886000
_cell_length_b 4.22886000
_cell_length_c 4.22886000
_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_NpGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22886000
_cell_length_b 4.22886000
_cell_length_c 4.22886000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
0,
0,
0
],
[
2.11443,
0,
2.11443
],
[
-1.294714965760569e-16,
2.11443,
2.11443
],
[
2.11443,
2.11443,
2.589429931521138e-16
]
] | [
[
4.22886,
0,
2.589429931521138e-16
],
[
-2.589429931521138e-16,
4.22886,
2.589429931521138e-16
],
[
0,
0,
4.22886
]
] | [
93,
32,
32,
32
] | [
1,
1,
1
] | -0.207502 | 0 | 0 | 221 | 221 | [
"Ge",
"Np"
] |
mp-1068869 | mp-1068869 | ThSi3Ir | # generated using pymatgen
data_ThSi3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73413730
_cell_length_b 5.73413730
_cell_length_c 5.73413730
_cell_angle_alpha 136.10069413
_cell_angle_beta 136.10069413
_cell_angle_gamma 63.82469890
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ThSi3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28674600
_cell_length_b 4.28674600
_cell_length_c 9.73493399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.3277959790195086,
3.9203222264456743,
2.5233302690855135
],
[
1.3650590392461834,
1.6081127946864495,
3.387206071985073
],
[
0.5595777440302024,
3.00118989644211,
1.3885151325485274
],
[
2.8704604563427654,
1.0395791528797795,
1.388515132672626
],
... | [
[
3.9760112317982164,
0,
-1.6023501246106224
],
[
-0.6457541928269078,
3.923221487124661,
-1.6023501248588201
],
[
0,
0,
5.7341373
]
] | [
90,
14,
14,
14,
77
] | [
1,
1,
1
] | -0.836301 | 0 | 0 | 107 | 107 | [
"Ir",
"Si",
"Th"
] |
mp-554201 | mp-554201 | MoF3 | # generated using pymatgen
data_MoF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19948900
_cell_length_b 4.19948900
_cell_length_c 4.19948900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo... | # generated using pymatgen
data_MoF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19948900
_cell_length_b 4.19948900
_cell_length_c 4.19948900
_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,
0,
0
],
[
-1.2857226904761298e-16,
2.0997445,
1.2857226904761298e-16
],
[
2.0997445,
0,
1.2857226904761298e-16
],
[
0,
0,
2.0997445
]
] | [
[
4.199489,
0,
2.5714453809522597e-16
],
[
-2.5714453809522597e-16,
4.199489,
2.5714453809522597e-16
],
[
0,
0,
4.199489
]
] | [
42,
9,
9,
9
] | [
1,
1,
1
] | -2.750936 | 3.3002 | 0.015473 | 221 | 221 | [
"Mo",
"F"
] |
mp-1207197 | mp-1207197 | Tb2CI | # generated using pymatgen
data_Tb2CI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77520797
_cell_length_b 3.77520797
_cell_length_c 14.85253600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999951
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb2CI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77520797
_cell_length_b 3.77520797
_cell_length_c 14.85253600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8876039989802513,
1.0898086661726594,
6.150227222096
],
[
1.4387024900975695e-16,
2.179617332345319,
8.702308777904001
],
[
1.4387024900975695e-16,
2.179617332345319,
13.576495222096
],
[
1.8876039989802513,
1.0898086661726594,
1.2760407779040015
],
... | [
[
3.7752079979605018,
0,
1.0694293879578488e-15
],
[
-1.887603998980251,
3.269425998517979,
2.3116481782880385e-16
],
[
0,
0,
14.852536
]
] | [
65,
65,
65,
65,
6,
6,
53,
53
] | [
1,
1,
1
] | -0.86336 | 0 | 0 | 194 | 194 | [
"C",
"I",
"Tb"
] |
mp-622508 | mp-622508 | GdSi2Rh3 | # generated using pymatgen
data_GdSi2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55268948
_cell_length_b 5.55268948
_cell_length_c 3.67504300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999382
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_GdSi2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55268948
_cell_length_b 5.55268948
_cell_length_c 3.67504300
_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
],
[
6.136902673108379e-16,
1.6029234828222874,
2.77634456710652
],
[
3.6750430000000014,
3.2058469656445747,
-3.457869614633807e-7
],
[
1.837521500000001,
2.404385224233431,
1.3881721106597793
],
[
1.8375215000000018,
4.8087704484668... | [
[
3.675043,
0,
2.2503148233394435e-16
],
[
1.8410708019325136e-15,
4.808770448466862,
-2.7763452586804425
],
[
0,
0,
5.552689480000001
]
] | [
64,
14,
14,
45,
45,
45
] | [
1,
1,
1
] | -1.019237 | 0 | 0 | 191 | 191 | [
"Gd",
"Rh",
"Si"
] |
mp-1216580 | mp-1216580 | U2Sb4Pd | # generated using pymatgen
data_U2Sb4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37072000
_cell_length_b 4.37072000
_cell_length_c 9.27830100
_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_U2Sb4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37072000
_cell_length_b 4.37072000
_cell_length_c 9.27830100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.18536,
0,
7.0749179134230005
],
[
-1.33814706449233e-16,
2.18536,
2.2033830865770003
],
[
2.18536,
0,
1.5410051781870004
],
[
-1.33814706449233e-16,
2.18536,
7.737295821813001
],
[
2.18536,
2.18536,
4.6391505
],
[
0,
0,
... | [
[
4.37072,
0,
2.67629412898466e-16
],
[
-2.67629412898466e-16,
4.37072,
2.67629412898466e-16
],
[
0,
0,
9.278301
]
] | [
92,
92,
51,
51,
51,
51,
46
] | [
1,
1,
1
] | -0.479121 | 0 | 0 | 115 | 115 | [
"Pd",
"Sb",
"U"
] |
mp-1183895 | mp-1183895 | Eu2GaHg | # generated using pymatgen
data_Eu2GaHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43207915
_cell_length_b 5.43207915
_cell_length_c 5.43207915
_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_Eu2GaHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68212001
_cell_length_b 7.68212001
_cell_length_c 7.68212001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.7043185392677795,
3.3264555399778413,
8.148118725
],
[
1.5681061797559248,
1.1088185133259478,
2.716039574999999
],
[
3.1362123595118527,
2.2176370266518948,
5.432079149999999
],
[
0,
0,
0
]
] | [
[
4.7043185392677795,
0,
2.716039575
],
[
1.5681061797559266,
4.435274053303788,
2.716039575
],
[
0,
0,
5.432079149999999
]
] | [
63,
63,
31,
80
] | [
1,
1,
1
] | -0.48801 | 0 | 0.019571 | 225 | 225 | [
"Eu",
"Ga",
"Hg"
] |
mp-1025553 | mp-1025553 | EuSi2Ni | # generated using pymatgen
data_EuSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55806152
_cell_length_b 8.55806152
_cell_length_c 4.03478400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.80679597
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16876000
_cell_length_b 16.60069601
_cell_length_c 4.03478400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0260880000000006,
1.5889101663269838,
6.327304676303827
],
[
1.0086960000000005,
2.454313720647154,
1.2154241123976783
],
[
3.026088,
0.16745416050292092,
0.6668303314251829
],
[
1.0086960000000007,
3.8757697264712165,
6.875898457276323
],
[
3.... | [
[
4.034784,
0,
2.470592655425477e-16
],
[
6.501999910356719e-16,
4.043223886974138,
-1.0153327312984957
],
[
0,
0,
8.55806152
]
] | [
63,
63,
14,
14,
14,
14,
28,
28
] | [
1,
1,
1
] | -0.650477 | 0 | 0 | 63 | 63 | [
"Eu",
"Ni",
"Si"
] |
mp-973865 | mp-973865 | PaAl3 | # generated using pymatgen
data_PaAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30680000
_cell_length_b 4.30680000
_cell_length_c 4.30680000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PaAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30680000
_cell_length_b 4.30680000
_cell_length_c 4.30680000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
0,
0,
0
],
[
-1.3185772086419552e-16,
2.1534,
2.1534
],
[
2.1534,
0,
2.1534
],
[
2.1534,
2.1534,
2.6371544172839104e-16
]
] | [
[
4.3068,
0,
2.6371544172839104e-16
],
[
-2.6371544172839104e-16,
4.3068,
2.6371544172839104e-16
],
[
0,
0,
4.3068
]
] | [
91,
13,
13,
13
] | [
1,
1,
1
] | -0.250247 | 0 | 0.014738 | 221 | 221 | [
"Pa",
"Al"
] |
mp-22270 | mp-22270 | CoP | # generated using pymatgen
data_CoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26905800
_cell_length_b 5.07220900
_cell_length_c 5.55512900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoP... | # generated using pymatgen
data_CoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26905800
_cell_length_b 5.07220900
_cell_length_c 5.55512900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoP... | [
[
0.8172644999999998,
2.542424472414,
3.8688418164050002
],
[
2.4517935,
2.529784527586,
1.6862871835950004
],
[
0.8172645,
0.006319972413999999,
4.463851683595
],
[
2.4517934999999995,
5.0658890275860005,
1.0912773164050005
],
[
0.8172644999999997... | [
[
3.269058,
0,
2.001720707963524e-16
],
[
-3.1058322582281986e-16,
5.072209,
3.1058322582281986e-16
],
[
0,
0,
5.555129
]
] | [
27,
27,
27,
27,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.583611 | 0 | 0 | 62 | 62 | [
"Co",
"P"
] |
mp-867356 | mp-867356 | TcRu3 | # generated using pymatgen
data_TcRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47541296
_cell_length_b 5.47541296
_cell_length_c 4.33006800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001163
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TcRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47541296
_cell_length_b 5.47541296
_cell_length_c 4.33006800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0825170000000015,
3.1612307759105898,
6.416723263573785e-7
],
[
3.247551,
1.5806153879552949,
2.737706800836164
],
[
3.247551000000001,
3.948710748959185,
-1.3639492061778877
],
[
3.247551,
1.5862755716595627,
0.0000030596915572835048
],
[
3.24... | [
[
4.330068,
0,
2.6514019581451907e-16
],
[
1.8154483798103754e-15,
4.741846163865884,
-2.73770551749151
],
[
0,
0,
5.47541296
]
] | [
43,
43,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.067235 | 0 | 0 | 194 | 194 | [
"Tc",
"Ru"
] |
mp-1184737 | mp-1184737 | Ho2ReC2 | # generated using pymatgen
data_Ho2ReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09909500
_cell_length_b 6.55956700
_cell_length_c 9.81676400
_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_Ho2ReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09909500
_cell_length_b 6.55956700
_cell_length_c 9.81676400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2747737499999998,
3.0655283630790002,
7.692838391252
],
[
3.82432125,
0.21425513692099998,
2.7844563912519997
],
[
1.2747737499999996,
6.345311863079,
7.032307608748
],
[
3.82432125,
3.494038636921,
2.1239256087480003
],
[
1.2747737499999998,
... | [
[
5.099095,
0,
3.1222951851491367e-16
],
[
-4.0165763651713033e-16,
6.559567,
4.0165763651713033e-16
],
[
0,
0,
9.816764
]
] | [
67,
67,
67,
67,
67,
67,
67,
67,
75,
75,
75,
75,
6,
6,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.435504 | 0 | 0 | 62 | 62 | [
"C",
"Ho",
"Re"
] |
mp-1094660 | mp-1094660 | MgGa3 | # generated using pymatgen
data_MgGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49300522
_cell_length_b 5.49300522
_cell_length_c 5.49300522
_cell_angle_alpha 146.00301693
_cell_angle_beta 121.63791482
_cell_angle_gamma 69.29132778
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21172200
_cell_length_b 5.35645800
_cell_length_c 9.03801000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | [
[
0.8685661986743002,
3.8504659963149814,
2.8412195569527596
],
[
2.801305000189942,
1.558939960617072,
3.6705134320746033
],
[
0.5764248161557282,
1.145972680995828,
1.8855836615408175
],
[
1.7023870253317956,
3.428577664993818,
0.07577620537870841
]
] | [
[
3.071409745835396,
0,
-0.9389357738744136
],
[
-0.7983871315777227,
4.607981249958092,
-2.611652564492003
],
[
0,
0,
5.49300522
]
] | [
12,
31,
31,
31
] | [
1,
1,
1
] | -0.049037 | 0 | 0.059727 | 44 | 44 | [
"Ga",
"Mg"
] |
mp-975793 | mp-975793 | PrTmTl2 | # generated using pymatgen
data_PrTmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44527659
_cell_length_b 5.44527659
_cell_length_c 5.44527659
_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_PrTmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70078400
_cell_length_b 7.70078400
_cell_length_c 7.70078400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.143831905048467,
2.2230248589703927,
5.445276589999999
],
[
0,
0,
0
],
[
1.5719159525242314,
1.1115124294851966,
2.722638294999999
],
[
4.7157478575727,
3.3345372884555897,
8.167914884999998
]
] | [
[
4.715747857572701,
0,
2.7226382949999994
],
[
1.5719159525242326,
4.446049717940786,
2.722638295
],
[
0,
0,
5.445276589999999
]
] | [
59,
69,
81,
81
] | [
1,
1,
1
] | -0.335733 | 0 | 0.0105 | 225 | 225 | [
"Pr",
"Tm",
"Tl"
] |
mp-27508 | mp-27508 | Li6Br3N | # generated using pymatgen
data_Li6Br3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39551496
_cell_length_b 6.39551496
_cell_length_c 6.39551496
_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_Li6Br3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.04462399
_cell_length_b 9.04462399
_cell_length_c 9.04462399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.2613974138465744,
3.7203697898482764,
6.395514960000002
],
[
4.476924848804427,
1.501546308263846,
5.036768620203122
],
[
2.90797971872013,
3.720369789848275,
7.754261299796881
],
[
2.9079797187201306,
3.720369789848276,
5.036768620203122
],
[
... | [
[
5.538678425643418,
0,
3.1977574800000013
],
[
1.8462261418811379,
5.221916098112121,
3.1977574800000017
],
[
0,
0,
6.395514959999999
]
] | [
3,
3,
3,
3,
3,
3,
35,
35,
35,
7
] | [
1,
1,
1
] | -1.234221 | 2.1401 | 0.069528 | 225 | 225 | [
"Br",
"Li",
"N"
] |
mp-1219176 | mp-1219176 | Sm2AsSe | # generated using pymatgen
data_Sm2AsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19413700
_cell_length_b 4.19413700
_cell_length_c 5.92702500
_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_Sm2AsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19413700
_cell_length_b 4.19413700
_cell_length_c 5.92702500
_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,
2.9635125
],
[
2.0970685,
2.0970685,
2.568168226117741e-16
],
[
0,
0,
0
],
[
2.0970685,
2.0970685,
2.9635125000000007
]
] | [
[
4.194137,
0,
2.568168226117741e-16
],
[
-2.568168226117741e-16,
4.194137,
2.568168226117741e-16
],
[
0,
0,
5.927025
]
] | [
62,
62,
33,
34
] | [
1,
1,
1
] | -1.839695 | 0 | 0.012234 | 123 | 123 | [
"As",
"Se",
"Sm"
] |
mp-15293 | mp-15293 | TmTiGe | # generated using pymatgen
data_TmTiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02628000
_cell_length_b 4.02628000
_cell_length_c 7.57948800
_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_TmTiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02628000
_cell_length_b 4.02628000
_cell_length_c 7.57948800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2326927286177512e-16,
2.01314,
2.592025726752
],
[
2.01314,
0,
4.987462273247999
],
[
2.01314,
2.01314,
2.4653854572355025e-16
],
[
0,
0,
0
],
[
2.01314,
0,
1.8900817635840002
],
[
-1.2326927286177512e-16,
2.01314,
5.68... | [
[
4.02628,
0,
2.4653854572355025e-16
],
[
-2.4653854572355025e-16,
4.02628,
2.4653854572355025e-16
],
[
0,
0,
7.579488
]
] | [
69,
69,
22,
22,
32,
32
] | [
1,
1,
1
] | -0.698043 | 0 | 0 | 129 | 129 | [
"Ge",
"Ti",
"Tm"
] |
mp-1517013 | mp-1517013 | NaLi(WO3)4 | # generated using pymatgen
data_NaLi(WO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40623995
_cell_length_b 5.40623995
_cell_length_c 7.71885830
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.82677951
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NaLi(WO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59021640
_cell_length_b 7.70054132
_cell_length_c 7.71885830
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.002189233651659619,
5.326627398099448,
3.3103672250950237e-16
],
[
2.5802678676889594,
2.7854846503131596,
3.8594291499999995
],
[
5.366988050450953,
2.6893964154024728,
5.781855270238808
],
[
5.366988050450953,
2.6893964154024728,
1.937003029761192
... | [
[
5.406239950000001,
0,
3.3103672250950237e-16
],
[
-0.07800946834756935,
5.4056771009582265,
3.310367225095023e-16
],
[
0,
0,
7.7188583
]
] | [
11,
3,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.171421 | 0 | 0.044635 | 38 | 38 | [
"Li",
"Na",
"O",
"W"
] |
mp-2885 | mp-2885 | Ga(MoS2)4 | # generated using pymatgen
data_Ga(MoS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95221165
_cell_length_b 6.95221165
_cell_length_c 6.95221165
_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_Ga(MoS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.83191200
_cell_length_b 9.83191200
_cell_length_c 9.83191200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.013861267590752,
2.8382285210554516,
6.952211650000001
],
[
6.020787887524862,
1.7629883516817628,
10.428317474999998
],
[
3.6690866401497773,
5.088796150369331,
10.428317475
],
[
7.196638511212403,
5.088796150369331,
12.464950497338373
],
[
7.... | [
[
6.020791901386128,
0,
3.476105824999999
],
[
2.0069306337953763,
5.676457042110904,
3.4761058250000003
],
[
0,
0,
6.952211649999999
]
] | [
31,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.072375 | 0 | 0.04584 | 216 | 216 | [
"Ga",
"Mo",
"S"
] |
mp-1208246 | mp-1208246 | Ti5CoSb2 | # generated using pymatgen
data_Ti5CoSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04471000
_cell_length_b 7.84447279
_cell_length_c 7.84447279
_cell_angle_alpha 84.06549726
_cell_angle_beta 71.24358348
_cell_angle_gamma 71.24358348
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti5CoSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.50461600
_cell_length_b 10.50461600
_cell_length_c 5.04471000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.3884031321654273,
3.713942602205359,
4.73328831882845
],
[
4.7768062645950655,
3.713942602205359,
5.544340242582595
],
[
3.0353140624041637,
6.4619555845439445,
6.7504875051047435
],
[
4.129895334356328,
0.965929619866774,
3.5271410563063026
],
[
... | [
[
4.776806264859274,
0,
1.6221038475082896
],
[
2.3884031319012182,
7.427885204410718,
0.8110519235358415
],
[
0,
0,
7.844472790366915
]
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
27,
27,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.500325 | 0 | 0 | 140 | 140 | [
"Co",
"Sb",
"Ti"
] |
mp-19350 | mp-19350 | LaVO3 | # generated using pymatgen
data_LaVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67741363
_cell_length_b 7.94167489
_cell_length_c 5.59090362
_cell_angle_alpha 90.05340868
_cell_angle_beta 90.11474443
_cell_angle_gamma 90.00267443
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LaVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59090362
_cell_length_b 5.67741363
_cell_length_c 7.94167489
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
5.527365468813659,
0.24881783049007813,
5.960173778939166
],
[
2.727286817144626,
2.5904169644057617,
1.9870066664313613
],
[
2.8521770521081815,
3.086990951167379,
5.960136828666558
],
[
0.052176775387797796,
5.428538988462919,
1.9869697867360934
],
... | [
[
5.590901190983848,
0,
0.005211600952907658
],
[
-0.011370219546528887,
5.677402238170902,
0.00026500809410456204
],
[
0,
0,
7.94167489
]
] | [
57,
57,
57,
57,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.279302 | 0 | 0 | 62 | 62 | [
"La",
"O",
"V"
] |
mp-571638 | mp-571638 | Rb2Cu(BrCl)2 | # generated using pymatgen
data_Rb2Cu(BrCl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05374861
_cell_length_b 9.05374861
_cell_length_c 7.31605700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 132.35207279
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Rb2Cu(BrCl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31412400
_cell_length_b 16.56457200
_cell_length_c 7.31605700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
5.799880508676928,
3.6580285,
4.081459145013088
],
[
2.4544338081184986,
1.5625451040908645e-31,
5.558648655318402
],
[
0.8910128924399313,
3.6580285,
2.0179104443762825
],
[
4.236459592998357,
2.464318752164071e-31,
0.5407209340709682
],
[
0,
... | [
[
6.690893401116857,
0,
-2.95437902061063
],
[
2.80100268297654e-15,
7.316057,
4.479792893714794e-16
],
[
0,
0,
9.05374861
]
] | [
37,
37,
37,
37,
29,
29,
35,
35,
35,
35,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.581555 | 0.1413 | 0 | 64 | 64 | [
"Rb",
"Cu",
"Br",
"Cl"
] |
mp-27529 | mp-27529 | PI3 | # generated using pymatgen
data_PI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46484353
_cell_length_b 7.46484353
_cell_length_c 8.43279700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999586
_symmetry_Int_Tables_number 1
_chemical_formula_structural PI... | # generated using pymatgen
data_PI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46484353
_cell_length_b 7.46484353
_cell_length_c 8.43279700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PI... | [
[
-1.282249860779193e-16,
4.309829331606527,
3.123221293702001
],
[
3.7324219985603135,
2.154914665803263,
7.339619793702002
],
[
1.259643903028125,
6.178543315900461,
4.170397592365002
],
[
2.4727780955321883,
0.2862006815093293,
8.386796092365001
],
... | [
[
7.464843997120626,
0,
2.1146182015280464e-15
],
[
-3.732421998560313,
6.464743997409789,
4.570898367575165e-16
],
[
0,
0,
8.432797
]
] | [
15,
15,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.342301 | 2.3551 | 0 | 173 | 173 | [
"I",
"P"
] |
mp-16430 | mp-16430 | Pr(FeP3)4 | # generated using pymatgen
data_Pr(FeP3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77132619
_cell_length_b 6.77132619
_cell_length_c 6.77132619
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Pr(FeP3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81885400
_cell_length_b 7.81885400
_cell_length_c 7.81885400
_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
],
[
1.596016889167941,
2.7643823411640813,
1.1285543647498175
],
[
-1.596016889167942,
2.764382341164081,
5.6427718252501835
],
[
3.1920337783358828,
5.528764682328162,
-1.1285543655003667
],
[
3.192033778335883,
5.996616508845287e-1... | [
[
6.384067556671767,
0,
-2.257108731000732
],
[
-3.1920337783358845,
5.528764682328162,
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],
[
0,
0,
6.771326190000001
]
] | [
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26,
26,
26,
26,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.592106 | 0 | 0 | 204 | 204 | [
"Fe",
"P",
"Pr"
] |
mp-1103353 | mp-1103353 | YGaPt | # generated using pymatgen
data_YGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44809900
_cell_length_b 6.93080800
_cell_length_c 7.70363400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44809900
_cell_length_b 6.93080800
_cell_length_c 7.70363400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
1.1120247499999996,
6.844200623232,
2.3254574774100005
],
[
1.1120247499999998,
3.3787966232319997,
1.5263595225900004
],
[
3.3360742500000002,
0.086607376768,
5.37817652259
],
[
3.3360742500000002,
3.5520113767679997,
6.177274477410001
],
[
1.11... | [
[
4.448099,
0,
2.7236751013202714e-16
],
[
-4.2438959163524343e-16,
6.930808,
4.2438959163524343e-16
],
[
0,
0,
7.703634
]
] | [
39,
39,
39,
39,
31,
31,
31,
31,
78,
78,
78,
78
] | [
1,
1,
1
] | -1.102265 | 0 | 0 | 62 | 62 | [
"Ga",
"Pt",
"Y"
] |
mp-1105511 | mp-1105511 | ErCrTeO6 | # generated using pymatgen
data_ErCrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18956170
_cell_length_b 5.18959516
_cell_length_c 9.69649300
_cell_angle_alpha 89.99992221
_cell_angle_beta 90.00003721
_cell_angle_gamma 120.00020948
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ErCrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18957843
_cell_length_b 5.18957843
_cell_length_c 9.69649300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
0,
0,
4.8482465
],
[
2.594769845815263,
1.49810383286976,
7.27236985176099
],
[
-0.000022306734836429925,
2.99620766573952,
2.4241197779455512
],
[
2.594651352344312,
1.4978985926446569,
2.4241233519148997
],
[
-0.000... | [
[
5.189561998365363,
0,
0.0000036755764278740903
],
[
-2.5948144592849345,
4.49431149860928,
-0.000007045869887357084
],
[
0,
0,
9.696493
]
] | [
68,
68,
24,
24,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.548191 | 2.6541 | 0 | 163 | 163 | [
"Cr",
"Er",
"O",
"Te"
] |
mp-867268 | mp-867268 | K4P2PdS8 | # generated using pymatgen
data_K4P2PdS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47782200
_cell_length_b 7.00020530
_cell_length_c 9.12564272
_cell_angle_alpha 87.69355172
_cell_angle_beta 82.28430661
_cell_angle_gamma 84.61767167
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K4P2PdS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47782200
_cell_length_b 7.00020530
_cell_length_c 9.12564272
_cell_angle_alpha 87.69355172
_cell_angle_beta 82.28430661
_cell_angle_gamma 84.61767167
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0671044963309524,
2.34787765142069,
1.6091241506406468
],
[
4.926130616791722,
1.5325133768705128,
5.054351838911858
],
[
2.1175029619938237,
5.434089845561131,
5.222705773230132
],
[
4.976529082454593,
4.618725571010954,
8.667933461501343
],
[
... | [
[
6.419174802397734,
0,
0.8696969126920052
],
[
0.6244587763878111,
6.966603222431643,
0.281717979449985
],
[
0,
0,
9.12564272
]
] | [
19,
19,
19,
19,
15,
15,
46,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.109983 | 1.719 | 0 | 2 | 2 | [
"K",
"P",
"Pd",
"S"
] |
mp-8769 | mp-8769 | Rb2CoSe2 | # generated using pymatgen
data_Rb2CoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44111098
_cell_length_b 8.44111098
_cell_length_c 8.44111098
_cell_angle_alpha 134.34958911
_cell_angle_beta 129.30033778
_cell_angle_gamma 70.58428131
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Rb2CoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54897000
_cell_length_b 7.22802200
_cell_length_c 13.77955399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.4545763148329274,
3.3749156865024057,
3.4560435910594443
],
[
3.279094094085923,
3.0259531208624875,
-0.6500504429377938
],
[
-0.18834678089305204,
5.23438727764833,
-0.4475165393640209
],
[
4.922017189811904,
1.1664815297165643,
3.2535096874856713
]... | [
[
6.0361371010562666,
0,
-2.5404836003115814
],
[
-1.3024666921374162,
6.400868807364893,
-3.0946342315667676
],
[
0,
0,
8.44111098
]
] | [
37,
37,
37,
37,
27,
27,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.906819 | 0.1124 | 0.0282 | 72 | 72 | [
"Co",
"Rb",
"Se"
] |
mp-1183861 | mp-1183861 | CeEuCd2 | # generated using pymatgen
data_CeEuCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48657304
_cell_length_b 5.48657304
_cell_length_c 5.48657304
_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_CeEuCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75918600
_cell_length_b 7.75918600
_cell_length_c 7.75918600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.167674421572543,
2.2398840640851194,
5.48657304
],
[
0,
0,
0
],
[
1.5838372107862733,
1.119942032042558,
2.7432865200000007
],
[
4.751511632358815,
3.35982609612768,
8.229859560000001
]
] | [
[
4.751511632358815,
0,
2.7432865200000003
],
[
1.5838372107862717,
4.47976812817024,
2.7432865200000003
],
[
0,
0,
5.48657304
]
] | [
58,
63,
48,
48
] | [
1,
1,
1
] | -0.215147 | 0 | 0.048229 | 225 | 225 | [
"Cd",
"Ce",
"Eu"
] |
mp-862705 | mp-862705 | AlZnIr2 | # generated using pymatgen
data_AlZnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28209725
_cell_length_b 4.28209725
_cell_length_c 4.28209725
_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_AlZnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05580001
_cell_length_b 6.05580001
_cell_length_c 6.05580001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4722699999836557,
1.7481588819125085,
4.28209725
],
[
0,
0,
0
],
[
3.708404999975484,
2.622238322868763,
6.423145875
],
[
1.2361349999918276,
0.8740794409562533,
2.1410486249999994
]
] | [
[
3.708404999975484,
0,
2.1410486250000003
],
[
1.236134999991828,
3.496317763825018,
2.1410486250000003
],
[
0,
0,
4.28209725
]
] | [
13,
30,
77,
77
] | [
1,
1,
1
] | -0.606054 | 0 | 0 | 225 | 225 | [
"Al",
"Zn",
"Ir"
] |
mp-1105163 | mp-1105163 | CuSnPd2 | # generated using pymatgen
data_CuSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96548700
_cell_length_b 7.94980700
_cell_length_c 8.05194000
_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_CuSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96548700
_cell_length_b 7.94980700
_cell_length_c 8.05194000
_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
],
[
-2.4339264240973056e-16,
3.9749035,
4.02597
],
[
1.9827434999999998,
1.979319097439,
4.02597
],
[
1.9827434999999995,
5.970487902561,
4.025970000000001
],
[
-1.215317877785963e-16,
1.984764715234,
6.0532874532
],
[
-3... | [
[
3.965487,
0,
2.42816048080522e-16
],
[
-4.867852848194611e-16,
7.949807,
4.867852848194611e-16
],
[
0,
0,
8.05194
]
] | [
29,
29,
29,
29,
50,
50,
50,
50,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.342243 | 0 | 0.063262 | 47 | 47 | [
"Cu",
"Pd",
"Sn"
] |
mp-1187258 | mp-1187258 | TaRu3 | # generated using pymatgen
data_TaRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60257005
_cell_length_b 5.60257005
_cell_length_c 4.39113700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000055
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60257005
_cell_length_b 5.60257005
_cell_length_c 4.39113700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0977842500000012,
3.2346453085942968,
3.105036506425999e-8
],
[
3.29335275,
1.617322654297148,
2.801285040525183
],
[
3.293352750000001,
4.043436021555214,
-1.400866576487801
],
[
3.29335275,
1.6173226542971484,
0.0001494173931823779
],
[
3.293... | [
[
4.391137,
0,
2.6887959358337553e-16
],
[
1.857609267092254e-15,
4.851967962891445,
-2.801284978424452
],
[
0,
0,
5.60257005
]
] | [
73,
73,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.190877 | 0 | 0.017244 | 194 | 194 | [
"Ru",
"Ta"
] |
mp-9511 | mp-9511 | K2AsAuS4 | # generated using pymatgen
data_K2AsAuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03688700
_cell_length_b 6.80854100
_cell_length_c 9.71565872
_cell_angle_alpha 86.69811825
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K2AsAuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80854100
_cell_length_b 7.03688700
_cell_length_c 9.71565872
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.30188175
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.429756316159937,
1.75922175,
4.19225372724478
],
[
3.542149641660555,
5.277665249999999,
1.339180632352
],
[
1.3674819986501159,
5.277665249999999,
5.131254714979982
],
[
3.2550886731494972,
1.7592217499999998,
7.984327809872763
],
[
4.93838395... | [
[
6.797238314810053,
0,
-0.392150277775239
],
[
-4.3088505702558106e-16,
7.036887,
4.3088505702558106e-16
],
[
0,
0,
9.71565872
]
] | [
19,
19,
19,
19,
33,
33,
79,
79,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.885195 | 1.0511 | 0 | 11 | 11 | [
"As",
"Au",
"K",
"S"
] |
mp-23471 | mp-23471 | K2RuCl6 | # generated using pymatgen
data_K2RuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00194247
_cell_length_b 7.00194247
_cell_length_c 7.00194247
_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_K2RuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.90224200
_cell_length_b 9.90224200
_cell_length_c 9.90224200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.063860054857161,
4.287796564955727,
10.502913705000001
],
[
2.0212866849523867,
1.4292655216519097,
3.5009712350000015
],
[
0,
0,
0
],
[
6.165797584952678,
4.359877283743677,
7.001942470000003
],
[
5.104185477428727,
1.3571848028639601,
... | [
[
6.06386005485716,
0,
3.500971235000001
],
[
2.0212866849523867,
5.717062086607636,
3.5009712350000006
],
[
0,
0,
7.0019424699999995
]
] | [
19,
19,
44,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.605025 | 0 | 0 | 225 | 225 | [
"K",
"Ru",
"Cl"
] |
mp-862931 | mp-862931 | ErSnRh2 | # generated using pymatgen
data_ErSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68856909
_cell_length_b 4.68856909
_cell_length_c 4.68856909
_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_ErSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63063800
_cell_length_b 6.63063800
_cell_length_c 6.63063800
_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
],
[
2.7069466262256583,
1.9141003157142091,
4.68856909
],
[
1.3534733131128287,
0.9570501578571033,
2.3442845449999994
],
[
4.060419939338487,
2.871150473571314,
7.0328536349999995
]
] | [
[
4.060419939338487,
0,
2.3442845450000003
],
[
1.353473313112829,
3.8282006314284183,
2.344284545
],
[
0,
0,
4.688569089999999
]
] | [
68,
50,
45,
45
] | [
1,
1,
1
] | -0.825324 | 0 | 0 | 225 | 225 | [
"Er",
"Rh",
"Sn"
] |
mp-1018886 | mp-1018886 | PdO2 | # generated using pymatgen
data_PdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59743600
_cell_length_b 4.59743600
_cell_length_c 3.20632300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd... | # generated using pymatgen
data_PdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59743600
_cell_length_b 4.59743600
_cell_length_c 3.20632300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd... | [
[
1.6031614999999997,
2.298718,
2.2987180000000005
],
[
0,
0,
0
],
[
1.6031614999999997,
3.716282221368,
0.8811537786320003
],
[
1.6031615,
0.8811537786320001,
3.716282221368
],
[
-8.680077431420657e-17,
1.417564221368,
1.4175642213680002
... | [
[
3.206323,
0,
1.9633065994912693e-16
],
[
-2.8151176408424055e-16,
4.597436,
2.8151176408424055e-16
],
[
0,
0,
4.597436
]
] | [
46,
46,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.727527 | 0 | 0 | 136 | 136 | [
"O",
"Pd"
] |
mp-554573 | mp-554573 | SiO2 | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12824979
_cell_length_b 5.12824979
_cell_length_c 8.37876700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.82161880
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06443200
_cell_length_b 8.91892999
_cell_length_c 8.37876700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si... | [
[
2.5550186027385053,
1.472778450083685,
7.854222670732001
],
[
0.022802605059103465,
2.9866865458246328,
3.6648391707320007
],
[
2.5550186027385053,
1.472778450083685,
4.713927829268001
],
[
0.022802605059103465,
2.9866865458246328,
0.5245443292680007
]... | [
[
5.064431995358804,
0,
1.4346368232099138e-15
],
[
-2.532215997679401,
4.459464995908317,
3.1401473452757934e-16
],
[
0,
0,
8.378767
]
] | [
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.265795 | 5.6232 | 0.001384 | 40 | 40 | [
"Si",
"O"
] |
mp-1218450 | mp-1218450 | Sr3La(NiO4)2 | # generated using pymatgen
data_Sr3La(NiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77405891
_cell_length_b 6.77405891
_cell_length_c 5.48005300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 132.29231192
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Sr3La(NiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47892600
_cell_length_b 12.39083800
_cell_length_c 5.48005300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.2138463793892194,
7.195790949913509e-32,
0.494199475957109
],
[
1.8089608296394522,
5.371484779046206e-32,
4.091046418464347
],
[
4.300182968736861,
2.7400265,
2.9509986173642946
],
[
0.6949238949597762,
2.7400265,
1.5716016980572867
],
[
2.491... | [
[
5.010916304637767,
0,
-2.2157048316000174
],
[
2.0980759384260725e-15,
5.480053,
3.355564682803925e-16
],
[
0,
0,
6.77405891
]
] | [
38,
38,
38,
57,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.436446 | 0 | 0 | 38 | 38 | [
"La",
"Ni",
"O",
"Sr"
] |
mp-1225345 | mp-1225345 | Dy4Al3Fe5 | # generated using pymatgen
data_Dy4Al3Fe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37713955
_cell_length_b 5.37824600
_cell_length_c 8.46062400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 59.99319297
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Dy4Al3Fe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37713955
_cell_length_b 5.37713955
_cell_length_c 8.46062400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.0007377092245113547,
3.104918766500167,
3.8263933496159988
],
[
2.6889386294350137,
1.5524593832500833,
4.817851573056
],
[
2.6889386294350137,
1.5524593832500833,
7.873084426943999
],
[
0.0007377092245113547,
3.104918766500167,
0.4039186503840006
],... | [
[
5.377139549645516,
0,
3.292548369021011e-16
],
[
-2.687463210985991,
4.657378149750251,
3.2925483692380696e-16
],
[
0,
0,
8.460624
]
] | [
66,
66,
66,
66,
13,
13,
13,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.221275 | 0 | 0.025408 | 187 | 187 | [
"Al",
"Dy",
"Fe"
] |
mp-980110 | mp-980110 | Th(NiSn)2 | # generated using pymatgen
data_Th(NiSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44940000
_cell_length_b 4.44940000
_cell_length_c 10.10140100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Th(NiSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44940000
_cell_length_b 4.44940000
_cell_length_c 10.10140100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.3622358670315584e-16,
2.2247,
2.3640207746289996
],
[
2.2247,
0,
7.737380225370999
],
[
0,
0,
0
],
[
2.2247,
2.2247,
2.724471734063117e-16
],
[
2.2247,
0,
3.761953659019
],
[
-1.3622358670315584e-16,
2.2247,
6.339447340... | [
[
4.4494,
0,
2.724471734063117e-16
],
[
-2.724471734063117e-16,
4.4494,
2.724471734063117e-16
],
[
0,
0,
10.101401
]
] | [
90,
90,
28,
28,
28,
28,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.523022 | 0 | 0 | 129 | 129 | [
"Ni",
"Sn",
"Th"
] |
mp-27410 | mp-27410 | Sn4P3 | # generated using pymatgen
data_Sn4P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.18490282
_cell_length_b 12.18490282
_cell_length_c 12.18490219
_cell_angle_alpha 18.98199666
_cell_angle_beta 18.98199666
_cell_angle_gamma 18.98199750
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sn4P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01840186
_cell_length_b 4.01840186
_cell_length_c 35.88598619
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.181149638316186,
2.458971754201367,
11.545004117166673
],
[
1.7085566874558662,
1.0048175737134715,
1.965106661639528
],
[
5.1059336564699365,
3.002845563102571,
6.013374032653566
],
[
0.7837726693021159,
0.46094376481226706,
7.496736746152635
],
[... | [
[
3.9633960107421955,
0,
0.6626042944031006
],
[
1.9263103150298566,
3.463789327914838,
0.6626042944031006
],
[
0,
0,
12.18490219
]
] | [
50,
50,
50,
50,
15,
15,
15
] | [
1,
1,
1
] | -0.04253 | 0 | 0 | 166 | 166 | [
"P",
"Sn"
] |
mp-1227685 | mp-1227685 | Ca2Zn3Ag | # generated using pymatgen
data_Ca2Zn3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77233166
_cell_length_b 5.77233166
_cell_length_c 7.33374617
_cell_angle_alpha 51.05975163
_cell_angle_beta 51.05975163
_cell_angle_gamma 47.69081147
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca2Zn3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.55920600
_cell_length_b 4.66716400
_cell_length_c 7.33374617
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.40622179
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.761928742118603,
1.0640852843285276,
5.330751359023905
],
[
3.5597544178700673,
4.217327507403092,
3.5073301817090052
],
[
4.785330785071672,
3.196628206533811,
6.5278433123539275
],
[
4.048181606086221,
1.1554827688125153,
2.391035600526406
],
[
... | [
[
4.275788580422457,
0,
1.8708425436680196
],
[
2.042620433753267,
5.274250359743087,
1.1531685476988498
],
[
0,
0,
5.8215534710265295
]
] | [
20,
20,
30,
30,
30,
47
] | [
1,
1,
1
] | -0.307647 | 0 | 0.000601 | 8 | 8 | [
"Ag",
"Ca",
"Zn"
] |
mp-1522479 | mp-1522479 | Sr2YBiO6 | # generated using pymatgen
data_Sr2YBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08940596
_cell_length_b 6.08940596
_cell_length_c 6.08940596
_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_Sr2YBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61172050
_cell_length_b 8.61172050
_cell_length_c 8.61172050
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.273580255316367,
3.728984359665688,
9.13410894
],
[
1.7578600851054558,
1.2429947865552293,
3.044702980000001
],
[
3.5157201702109115,
2.4859895731104587,
6.089405960000001
],
[
0,
0,
0
],
[
2.616145643032697,
3.7581800698112544,
4.5312... | [
[
5.273580255316367,
0,
3.044702980000001
],
[
1.757860085105456,
4.971979146220917,
3.0447029800000007
],
[
0,
0,
6.08940596
]
] | [
38,
38,
39,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.74491 | 2.0265 | 0.067037 | 225 | 225 | [
"Bi",
"O",
"Sr",
"Y"
] |
mp-1541943 | mp-1541943 | Zn(CuO2)2 | # generated using pymatgen
data_Zn(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66595445
_cell_length_b 6.66595445
_cell_length_c 6.66595445
_cell_angle_alpha 131.50722411
_cell_angle_beta 131.50722411
_cell_angle_gamma 71.00843522
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Zn(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47490000
_cell_length_b 5.47490000
_cell_length_c 10.85314401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
3.490803750365174,
1.2220404664760267,
1.0846472770958773
],
[
1.7454018751825873,
0.6110202332380132,
3.8753008635479387
],
[
3.7350616099897076,
3.0551011661900667,
-1.7060063095752984
],
[
1.2390877270280947,
3.055101166190066... | [
[
4.991947765923227,
0,
-2.248329947685008
],
[
-1.0126282963089848,
4.888161865904107,
-2.248329948561467
],
[
0,
0,
6.66595445
]
] | [
30,
30,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.129661 | 0.4173 | 0 | 141 | 141 | [
"Cu",
"O",
"Zn"
] |
mp-754043 | mp-754043 | NaLuO2 | # generated using pymatgen
data_NaLuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99042205
_cell_length_b 5.99042205
_cell_length_c 5.99042205
_cell_angle_alpha 135.52918234
_cell_angle_beta 135.52918234
_cell_angle_gamma 64.70907266
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NaLuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53370600
_cell_length_b 4.53370600
_cell_length_c 10.12085200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5231170660572665,
3.1031560371387523,
1.279598175164985
],
[
1.7475999029252214,
2.0687706914258346,
-1.7156128498392267
],
[
2.972082739793176,
1.0343853457129175,
1.2795981751565615
],
[
0,
0,
0
],
[
3.7416243762470742,
1.9453519695167523... | [
[
4.196565576661131,
0,
-1.7156128498476504
],
[
-0.7013657708106883,
4.137541382851669,
-1.715612849830803
],
[
0,
0,
5.99042205
]
] | [
11,
11,
71,
71,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.219564 | 4.3067 | 0.026078 | 141 | 141 | [
"Lu",
"Na",
"O"
] |
mp-867900 | mp-867900 | DyCdRh2 | # generated using pymatgen
data_DyCdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70470951
_cell_length_b 4.70470951
_cell_length_c 4.70470951
_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_DyCdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65346400
_cell_length_b 6.65346400
_cell_length_c 6.65346400
_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
],
[
2.7162653020574923,
1.9206896145865777,
4.704709509999999
],
[
1.3581326510287457,
0.9603448072932893,
2.3523547550000004
],
[
4.074397953086238,
2.8810344218798676,
7.057064264999999
]
] | [
[
4.074397953086238,
0,
2.3523547550000004
],
[
1.3581326510287453,
3.841379229173157,
2.352354755
],
[
0,
0,
4.704709509999999
]
] | [
66,
48,
45,
45
] | [
1,
1,
1
] | -0.567277 | 0 | 0 | 225 | 225 | [
"Cd",
"Dy",
"Rh"
] |
mp-568322 | mp-568322 | Sr3Li3(NiN)4 | # generated using pymatgen
data_Sr3Li3(NiN)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33644220
_cell_length_b 9.33644220
_cell_length_c 9.33644220
_cell_angle_alpha 154.92766998
_cell_angle_beta 135.57166555
_cell_angle_gamma 51.69115738
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Sr3Li3(NiN)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05305800
_cell_length_b 7.05965200
_cell_length_c 16.80507799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0.7336275520384744,
1.4198647724579234,
3.2993232958563357
],
[
2.629322491685909,
5.0887979479542835,
2.4883385419907333
],
[
0,
0,
0
],
[
3.270048460391022,
2.500218171430983,
5.369858064662189
],
[
0.09290158333336157,
4.008444548981224,
... | [
[
3.956429838889737,
0,
-0.8797397762485436
],
[
-0.5934797951653542,
6.508662720412207,
-2.6690405859043844
],
[
0,
0,
9.3364422
]
] | [
38,
38,
38,
3,
3,
3,
28,
28,
28,
28,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.610823 | 0 | 0 | 71 | 71 | [
"Li",
"N",
"Ni",
"Sr"
] |
mp-1206728 | mp-1206728 | TbHg2 | # generated using pymatgen
data_TbHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97035998
_cell_length_b 4.97035998
_cell_length_c 3.46752500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999970
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TbHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97035998
_cell_length_b 4.97035998
_cell_length_c 3.46752500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.6823703119750013,
2.869638681097257,
-1.5025393465916508e-8
],
[
1.7851546880250004,
1.4348193405486291,
2.4851799824873027
]
] | [
[
3.467525,
0,
2.123246696106713e-16
],
[
1.6479913247518458e-15,
4.304458021645885,
-2.4851800125380903
],
[
0,
0,
4.97035998
]
] | [
65,
80,
80
] | [
1,
1,
1
] | -0.390265 | 0 | 0.011256 | 164 | 164 | [
"Hg",
"Tb"
] |
mp-28558 | mp-28558 | RbGeBr3 | # generated using pymatgen
data_RbGeBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78259900
_cell_length_b 8.36803900
_cell_length_c 11.40551700
_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_RbGeBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78259900
_cell_length_b 8.36803900
_cell_length_c 11.40551700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.587497025669,
3.5352872765249996,
8.547454117038
],
[
3.696197525669,
0.6487322234749999,
2.844695617038
],
[
4.086401474330999,
7.719306776525,
8.547454117038
],
[
0.1951019743309997,
4.832751723474999,
2.844695617038
],
[
3.7645676578839997,
... | [
[
7.782599,
0,
4.765467477198697e-16
],
[
-5.123946088245109e-16,
8.368039,
5.123946088245109e-16
],
[
0,
0,
11.405517
]
] | [
37,
37,
37,
37,
32,
32,
32,
32,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.416835 | 1.9851 | 0 | 33 | 33 | [
"Br",
"Ge",
"Rb"
] |
mp-758857 | mp-758857 | VOF2 | # generated using pymatgen
data_VOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21209600
_cell_length_b 5.26148209
_cell_length_c 9.34178373
_cell_angle_alpha 74.97388830
_cell_angle_beta 74.66598461
_cell_angle_gamma 60.70708003
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO... | # generated using pymatgen
data_VOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21209600
_cell_length_b 5.26148209
_cell_length_c 9.34178373
_cell_angle_alpha 74.97388830
_cell_angle_beta 74.66598461
_cell_angle_gamma 60.70708003
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO... | [
[
5.02042517328776,
0.01596302097897261,
1.3988603362230152
],
[
1.7114226765145666,
1.1702512894624553,
2.9579983662471205
],
[
3.859219511601413,
2.345167716268666,
6.112377087280364
],
[
5.6090236543691745,
3.396682419693265,
9.153721377068555
],
[
... | [
[
5.0265484689343,
0,
1.3783160750242507
],
[
2.295294043358992,
4.533661169830335,
1.3640877666353222
],
[
0,
0,
9.34178373
]
] | [
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.843235 | 1.0643 | 0.017108 | 1 | 1 | [
"F",
"O",
"V"
] |
mp-567942 | mp-567942 | Cs2ReCl6 | # generated using pymatgen
data_Cs2ReCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55375587
_cell_length_b 7.55375587
_cell_length_c 7.55375587
_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_Cs2ReCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.68262400
_cell_length_b 10.68262400
_cell_length_c 10.68262400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.18058149246861,
1.5419039602544333,
3.7768779349999995
],
[
6.541744477405823,
4.625711880763303,
11.330633805
],
[
0,
0,
0
],
[
3.1531818943913956,
4.7921511618490085,
5.46147124659218
],
[
3.1531818943913956,
4.792151161849008,
9.6460... | [
[
6.541744477405822,
0,
3.7768779350000004
],
[
2.1805814924686078,
6.167615841017739,
3.776877935
],
[
0,
0,
7.553755869999998
]
] | [
55,
55,
75,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.744023 | 1.2804 | 0 | 225 | 225 | [
"Cl",
"Cs",
"Re"
] |
mp-5323 | mp-5323 | CeAlO3 | # generated using pymatgen
data_CeAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78616200
_cell_length_b 3.78616200
_cell_length_c 3.78616200
_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_CeAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78616200
_cell_length_b 3.78616200
_cell_length_c 3.78616200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8930809999999998,
1.893081,
1.8930810000000002
],
[
0,
0,
0
],
[
-1.1591777935883353e-16,
1.893081,
1.1591777935883353e-16
],
[
1.893081,
0,
1.1591777935883353e-16
],
[
0,
0,
1.893081
]
] | [
[
3.786162,
0,
2.3183555871766705e-16
],
[
-2.3183555871766705e-16,
3.786162,
2.3183555871766705e-16
],
[
0,
0,
3.786162
]
] | [
58,
13,
8,
8,
8
] | [
1,
1,
1
] | -3.602373 | 0.0113 | 0.018737 | 221 | 221 | [
"Ce",
"Al",
"O"
] |
mp-1187125 | mp-1187125 | Sr2TlIn | # generated using pymatgen
data_Sr2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83405238
_cell_length_b 5.83405238
_cell_length_c 5.83405238
_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_Sr2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25059600
_cell_length_b 8.25059600
_cell_length_c 8.25059600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.052437568089064,
3.5726128659174465,
8.75107857
],
[
1.6841458560296858,
1.1908709553058154,
2.9170261899999996
],
[
0,
0,
0
],
[
3.368291712059376,
2.381741910611631,
5.834052380000001
]
] | [
[
5.052437568089065,
0,
2.9170261900000005
],
[
1.6841458560296871,
4.763483821223262,
2.9170261900000014
],
[
0,
0,
5.834052379999999
]
] | [
38,
38,
81,
49
] | [
1,
1,
1
] | -0.424598 | 0 | 0.003278 | 225 | 225 | [
"In",
"Sr",
"Tl"
] |
mp-12466 | mp-12466 | Fe(PdSe)2 | # generated using pymatgen
data_Fe(PdSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63512346
_cell_length_b 6.63512346
_cell_length_c 6.63512346
_cell_angle_alpha 134.80299141
_cell_angle_beta 126.72001923
_cell_angle_gamma 72.38757993
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Fe(PdSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09937400
_cell_length_b 5.95015400
_cell_length_c 10.70941200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.530884001312372,
7.196916962657688e-17,
5.1654664500058285
],
[
0.06648335854291165,
5.201271307110771,
3.4772894956638996
],
[
-0.28805006377831327,
3.803632492905729,
-0.692046751262909
],
[
3.8854174236335974,
1.3976388142050424,
2.6996792369326363
... | [
[
4.707845335083163,
0,
-1.9595426799922289
],
[
-1.110477975227879,
5.201271307110771,
-2.667948294338044
],
[
0,
0,
6.635123460000001
]
] | [
26,
26,
46,
46,
46,
46,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.453657 | 0 | 0.004706 | 72 | 72 | [
"Fe",
"Pd",
"Se"
] |
mp-580731 | mp-580731 | Eu(Ni2B)6 | # generated using pymatgen
data_Eu(Ni2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03505607
_cell_length_b 6.03505607
_cell_length_c 6.03505659
_cell_angle_alpha 104.30943637
_cell_angle_beta 104.30943637
_cell_angle_gamma 104.30943660
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Eu(Ni2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.53141019
_cell_length_b 9.53141019
_cell_length_c 7.43328933
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.3183647985378686,
1.0359961498051957,
1.8012447797205513
],
[
-0.19306289349108607,
2.761846257911536,
4.302230839361694
],
[
1.2558252336396554,
4.7993375740680975,
-1.2504062933334108
],
[
-0.9012245589941251,
4.7993375740680... | [
[
5.847818688280181,
0,
-1.491616021985859
],
[
-1.919844889994792,
5.523692515823072,
-1.491616021985859
],
[
0,
0,
6.03505659
]
] | [
63,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.361418 | 0 | 0 | 166 | 166 | [
"B",
"Eu",
"Ni"
] |
mp-21030 | mp-21030 | Ti3Sn | # generated using pymatgen
data_Ti3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91218217
_cell_length_b 5.91218217
_cell_length_c 4.75622200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000190
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91218217
_cell_length_b 5.91218217
_cell_length_c 4.75622200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5671665000000004,
0.84098152095407,
1.4566227782950094
],
[
3.5671665000000004,
0.84098152095407,
4.45555353529883
],
[
3.5671665000000012,
3.438131690985719,
2.956088242921681
],
[
1.1890555000000016,
4.279118332039642,
1.4994684764939334
],
[
... | [
[
4.756222,
0,
2.9123460241671114e-16
],
[
1.9602654032552206e-15,
5.120099852993713,
-2.956090915211058
],
[
0,
0,
5.91218217
]
] | [
22,
22,
22,
22,
22,
22,
50,
50
] | [
1,
1,
1
] | -0.297023 | 0 | 0.002616 | 194 | 194 | [
"Ti",
"Sn"
] |
mp-770932 | mp-770932 | LiSbO3 | # generated using pymatgen
data_LiSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30931463
_cell_length_b 5.30931463
_cell_length_c 5.37719852
_cell_angle_alpha 78.53274472
_cell_angle_beta 78.53274472
_cell_angle_gamma 119.27521787
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36737200
_cell_length_b 9.16223800
_cell_length_c 5.37719852
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.16091661
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.3582657579012252,
0.6651795020473947,
1.5674466700219691
],
[
1.9817804720711134,
3.67950248804676,
1.6986847652818777
],
[
-0.193162912003797,
2.906553149235079,
4.321664977651924
],
[
2.533209141976136,
1.4381288408590764,
4.321664977651924
],
[
... | [
[
5.203332661026985,
0,
-1.0555335423480765
],
[
-2.863286431054646,
4.344681990094156,
-1.0555335423480765
],
[
0,
0,
5.37719852
]
] | [
3,
3,
51,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.118165 | 2.6387 | 0.000029 | 12 | 12 | [
"Li",
"O",
"Sb"
] |
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