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-1246115 | mp-1246115 | Mg4SnN4 | # generated using pymatgen
data_Mg4SnN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58912023
_cell_length_b 5.63278456
_cell_length_c 8.47409726
_cell_angle_alpha 70.13920880
_cell_angle_beta 82.90909643
_cell_angle_gamma 68.41674662
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg4SnN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58912023
_cell_length_b 5.63278456
_cell_length_c 8.43240823
_cell_angle_alpha 70.93887002
_cell_angle_beta 83.01158607
_cell_angle_gamma 68.41674662
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8457815655959868,
0.8357035343552612,
2.3324633896184506
],
[
5.563876562883248,
4.15199310106912,
8.619502675669859
],
[
2.7829608926435228,
3.771272241493906,
9.982786717677746
],
[
4.626691688238314,
1.2164243939304762,
0.969178667589946
],
[
... | [
[
5.547597399233349,
0,
0.680020618374638
],
[
1.8620551816484872,
4.987696635424382,
1.839536537513383
],
[
0,
0,
8.43240822937967
]
] | [
12,
12,
12,
12,
12,
12,
12,
12,
50,
50,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.673163 | 0.0004 | 0.06155 | 2 | 2 | [
"Mg",
"N",
"Sn"
] |
mp-556026 | mp-556026 | VOF3 | # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38240300
_cell_length_b 5.87112700
_cell_length_c 9.69663164
_cell_angle_alpha 89.64833358
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO... | # generated using pymatgen
data_VOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87112700
_cell_length_b 5.38240300
_cell_length_c 9.69663164
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.35166642
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO... | [
[
3.171936206347999,
3.9261365474598624,
8.546098972151015
],
[
4.901668293652,
3.9261365474598624,
3.6977831521510143
],
[
0.4807347063479999,
1.9448798648844885,
6.034883694415045
],
[
2.210466793652,
1.9448798648844885,
1.1865678744150454
],
[
0... | [
[
5.382403,
0,
3.2957713028355556e-16
],
[
-3.594960728559543e-16,
5.871016412344351,
0.03603520656605951
],
[
0,
0,
9.69663164
]
] | [
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.714077 | 3.6569 | 0 | 14 | 14 | [
"F",
"O",
"V"
] |
mp-1347 | mp-1347 | Th3P4 | # generated using pymatgen
data_Th3P4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48797780
_cell_length_b 7.48797780
_cell_length_c 7.48797780
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Th3P4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64637200
_cell_length_b 8.64637200
_cell_length_c 8.64637200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
4.85356655738293,
0.7642385339491624,
0.6239981492391812
],
[
3.529866587187585,
1.5284770678983248,
4.367987049446677
],
[
3.5298665871875854,
4.585431203694974,
0.6239981494466759
],
[
-2.2061666169922414,
5.349669737644136,
-0.6239981496541723
],
... | [
[
7.059733174375172,
0,
-2.495992601106646
],
[
-3.5298665871875863,
6.113908271593297,
-2.4959925994466774
],
[
0,
0,
7.4879778
]
] | [
90,
90,
90,
90,
90,
90,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -1.431211 | 0.2658 | 0 | 220 | 220 | [
"Th",
"P"
] |
mp-867120 | mp-867120 | TaMn2Al | # generated using pymatgen
data_TaMn2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24135092
_cell_length_b 4.24135092
_cell_length_c 4.24135092
_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_TaMn2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99817599
_cell_length_b 5.99817599
_cell_length_c 5.99817599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2243823426752147,
0.8657586681251419,
2.1206754599999997
],
[
0,
0,
0
],
[
2.4487450953896657,
1.7315242623473326,
4.24135092
],
[
3.673117643084499,
2.597286393520999,
6.36202638
]
] | [
[
3.6731176430845003,
0,
2.1206754600000006
],
[
1.2243725476948326,
3.463048524694665,
2.12067546
],
[
0,
0,
4.2413509199999995
]
] | [
73,
25,
25,
13
] | [
1,
1,
1
] | -0.303427 | 0 | 0 | 225 | 225 | [
"Ta",
"Mn",
"Al"
] |
mp-1078895 | mp-1078895 | Mn3Pd5 | # generated using pymatgen
data_Mn3Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49594380
_cell_length_b 5.49594380
_cell_length_c 4.08862000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 97.11666394
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn3Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27506000
_cell_length_b 8.23984800
_cell_length_c 4.08862000
_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
],
[
2.0443099999999994,
3.958492110397307,
1.012493038004569
],
[
2.04431,
1.4951106505037992,
3.8025578342525654
],
[
-1.6696842912396771e-16,
2.7268013804505533,
2.407525436128567
],
[
4.08862,
0,
2.7479719000000005
],
[
... | [
[
4.08862,
0,
2.5035576979649254e-16
],
[
-3.3393685824793543e-16,
5.453602760901107,
-0.6808929277428656
],
[
0,
0,
5.4959438
]
] | [
25,
25,
25,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.252431 | 0 | 0 | 65 | 65 | [
"Mn",
"Pd"
] |
mp-1215368 | mp-1215368 | Zr4FeCo | # generated using pymatgen
data_Zr4FeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27101135
_cell_length_b 5.27101135
_cell_length_c 5.27101135
_cell_angle_alpha 106.75675012
_cell_angle_beta 106.75675012
_cell_angle_gamma 115.04828214
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zr4FeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28861000
_cell_length_b 6.28861000
_cell_length_c 5.66047800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.221211278986598,
3.902723510740546,
1.1158267650231088
],
[
0.562534145427508,
2.4080129569056163,
1.1158237253891004
],
[
3.4896378289423433,
1.79914889534947,
2.4485980940842285
],
[
2.687057140564572,
0.304429927199251,
-0.216947604440847
],
[
... | [
[
5.047190510519959,
0,
-1.5196804303705158
],
[
-2.7881815925460467,
4.207157645097442,
-1.5196804296016873
],
[
0,
0,
5.271011349999999
]
] | [
40,
40,
40,
40,
26,
27
] | [
1,
1,
1
] | -0.198499 | 0 | 0.012661 | 97 | 97 | [
"Co",
"Fe",
"Zr"
] |
mp-1025517 | mp-1025517 | Ti2InN | # generated using pymatgen
data_Ti2InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11195518
_cell_length_b 3.11195518
_cell_length_c 13.95662000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998248
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti2InN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11195518
_cell_length_b 3.11195518
_cell_length_c 13.95662000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5559780020457312,
0.8983440011412731,
1.0840804585000028
],
[
4.276570949977662e-16,
1.7966880022825458,
12.8725395415
],
[
4.276570949977662e-16,
1.7966880022825458,
8.062390458500001
],
[
1.5559780020457312,
0.8983440011412731,
5.8942295415
],
[
... | [
[
3.111956004091463,
0,
8.81545389447468e-16
],
[
-1.5559780020457314,
2.695032003423819,
1.9055229751385123e-16
],
[
0,
0,
13.95662
]
] | [
22,
22,
22,
22,
49,
49,
7,
7
] | [
1,
1,
1
] | -1.156698 | 0 | 0 | 194 | 194 | [
"Ti",
"In",
"N"
] |
mp-1215456 | mp-1215456 | YbErSe2 | # generated using pymatgen
data_YbErSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16147805
_cell_length_b 7.16147805
_cell_length_c 7.16147775
_cell_angle_alpha 32.94523023
_cell_angle_beta 32.94523023
_cell_angle_gamma 32.94522179
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbErSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06137446
_cell_length_b 4.06137446
_cell_length_c 20.30016272
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.835876031118792,
1.732809678581009,
4.732370044207347
],
[
0,
0,
0
],
[
1.4276196963296357,
0.8723206515331803,
2.333442763357598
],
[
4.244132365907948,
2.5932987056288384,
7.1312973250570995
]
] | [
[
3.894677385351276,
0,
1.1516311692073466
],
[
1.7770746768863084,
3.465619357162018,
1.1516311692073469
],
[
0,
0,
7.16147775
]
] | [
70,
68,
34,
34
] | [
1,
1,
1
] | -2.126946 | 0 | 0 | 166 | 166 | [
"Er",
"Se",
"Yb"
] |
mp-1305888 | mp-1305888 | Li2VNiO4 | # generated using pymatgen
data_Li2VNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91706229
_cell_length_b 5.91591076
_cell_length_c 5.87792791
_cell_angle_alpha 119.91981998
_cell_angle_beta 119.89639771
_cell_angle_gamma 89.73753505
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li2VNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.21062462
_cell_length_b 5.95989161
_cell_length_c 5.87792791
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.15686074
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.78837615556696,
2.424857519628426,
2.916907734212263
],
[
4.235971878491906,
2.4247168837989928,
4.413067576169198
],
[
2.5523200850631453,
0.000019398045439676767,
4.410428743884238
],
[
1.6840777403459968,
2.4246198935717964,
2.9562247756448006
],
... | [
[
5.104572392103341,
0,
2.9143399267987498
],
[
3.3676804763876977,
4.849511359779741,
0.0051396647382871705
],
[
0,
0,
5.906824987332285
]
] | [
3,
3,
3,
3,
23,
23,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.137117 | 1.6231 | 0.049163 | 12 | 12 | [
"Li",
"Ni",
"O",
"V"
] |
mp-7874 | mp-7874 | LiGaGe | # generated using pymatgen
data_LiGaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23132480
_cell_length_b 4.23132480
_cell_length_c 6.86463900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001252
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiGaGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23132480
_cell_length_b 4.23132480
_cell_length_c 6.86463900
_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,
1.678891624869
],
[
0,
0,
5.111211124869
],
[
7.44429036918981e-16,
2.4429566664102045,
3.056418732999001
],
[
2.115661999632599,
1.221478333205102,
6.488738232999001
],
[
2.115661999632599,
1.221478333205102,
3.845488392132001
],... | [
[
4.231323999265197,
0,
1.1986365353194194e-15
],
[
-2.1156619996325987,
3.664434999615307,
2.590939186236407e-16
],
[
0,
0,
6.864639
]
] | [
3,
3,
31,
31,
32,
32
] | [
1,
1,
1
] | -0.267365 | 0 | 0 | 186 | 186 | [
"Ga",
"Ge",
"Li"
] |
mp-1038955 | mp-1038955 | CeMg2 | # generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83477791
_cell_length_b 6.83477791
_cell_length_c 7.41937089
_cell_angle_alpha 77.84495759
_cell_angle_beta 77.84495759
_cell_angle_gamma 26.90153530
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.29460200
_cell_length_b 3.17967200
_cell_length_c 7.41937089
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.50332401
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-6.508131298839771e-17,
6.277659039095442,
3.610531346030294
],
[
1.5898359999276328,
0.21199090507631518,
2.3697237826532054
],
[
5.081435530206799e-17,
2.6723859298103774,
4.213763395521306
],
[
1.5898359999276326,
4.5596280507750775,
6.177720883175837... | [
[
3.179671999855265,
0,
1.9469875684806069e-16
],
[
-1.5898359999276326,
6.489649944171758,
-1.439115761316501
],
[
0,
0,
7.41937089
]
] | [
58,
58,
12,
12,
12,
12
] | [
1,
1,
1
] | 0.009189 | 0 | 0.034262 | 12 | 12 | [
"Ce",
"Mg"
] |
mp-11523 | mp-11523 | Ni3Sn | # generated using pymatgen
data_Ni3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18804497
_cell_length_b 4.18804497
_cell_length_c 4.18804497
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_Ni3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92279000
_cell_length_b 5.92279000
_cell_length_c 5.92279000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
2.4179688908077575,
1.7097621993882823,
4.18804497
],
[
1.2089844454038792,
0.8548810996941412,
2.094022485000001
],
[
3.626953336211637,
2.5646432990824217,
6.282067455
],
[
0,
0,
0
]
] | [
[
3.6269533362116375,
0,
2.0940224849999995
],
[
1.2089844454038785,
3.4195243987765616,
2.0940224849999995
],
[
0,
0,
4.18804497
]
] | [
28,
28,
28,
50
] | [
1,
1,
1
] | -0.136421 | 0 | 0.048783 | 225 | 225 | [
"Ni",
"Sn"
] |
mp-1095420 | mp-1095420 | ZnMoO4 | # generated using pymatgen
data_ZnMoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84547000
_cell_length_b 4.74968600
_cell_length_c 4.96663203
_cell_angle_alpha 89.04214400
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZnMoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74968600
_cell_length_b 5.84547000
_cell_length_c 4.96663203
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.95785600
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3125727498817206,
3.7244535014213884,
1.8102543769500001
],
[
2.3540862499605733,
1.2414845004737962,
4.03521562305
],
[
-0.020756750039426466,
1.241484500473796,
1.0802603924100003
],
[
-0.06227025011827941,
3.7244535014213884,
4.76520960759
],
[
... | [
[
4.749686,
0,
2.9083438784274974e-16
],
[
-0.08302700015770588,
4.965938001895185,
3.041185009041111e-16
],
[
0,
0,
5.84547
]
] | [
30,
30,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.901309 | 2.3008 | 0.018757 | 13 | 13 | [
"Mo",
"O",
"Zn"
] |
mp-30244 | mp-30244 | Mg2H2O3 | # generated using pymatgen
data_Mg2H2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09962835
_cell_length_b 3.09962835
_cell_length_c 7.53697200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000757
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mg2H2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09962835
_cell_length_b 3.09962835
_cell_length_c 7.53697200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5498139976694687,
0.8947856652574219,
6.309033447816001
],
[
-1.1470927893993352e-16,
1.789571330514844,
1.2279385521840005
],
[
1.5498139976694687,
0.8947856652574219,
3.2502061204200006
],
[
-1.1470927893993352e-16,
1.789571330514844,
4.28676587958
... | [
[
3.099627995338937,
0,
8.780531487915689e-16
],
[
-1.5498139976694687,
2.6843569957722657,
1.897974968686946e-16
],
[
0,
0,
7.536972
]
] | [
12,
12,
1,
1,
8,
8,
8
] | [
1,
1,
1
] | -2.28761 | 3.5667 | 0.020142 | 164 | 164 | [
"Mg",
"H",
"O"
] |
mp-7701 | mp-7701 | BaSi2 | # generated using pymatgen
data_BaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18642440
_cell_length_b 4.18642440
_cell_length_c 5.05031300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000636
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18642440
_cell_length_b 4.18642440
_cell_length_c 5.05031300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
-3.7697341535592996e-16,
2.417033331732917,
2.5251565000000005
],
[
2.0932119987766478,
1.2085166658664586,
2.525156500000001
]
] | [
[
4.1864239975532955,
0,
1.1859174000092573e-15
],
[
-2.093211998776648,
3.625549997599375,
2.563445620666189e-16
],
[
0,
0,
5.050313
]
] | [
56,
14,
14
] | [
1,
1,
1
] | -0.276879 | 0 | 0.036019 | 191 | 191 | [
"Ba",
"Si"
] |
mp-1223243 | mp-1223243 | La2Cu2SeSO2 | # generated using pymatgen
data_La2Cu2SeSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03601400
_cell_length_b 4.03601400
_cell_length_c 8.71327200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La2Cu2SeSO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03601400
_cell_length_b 4.03601400
_cell_length_c 8.71327200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.018007,
2.018007,
7.483367517384
],
[
0,
0,
1.271240244984
],
[
-1.2356729066034762e-16,
2.018007,
4.283671060272
],
[
2.018007,
0,
4.283671060272
],
[
0,
0,
5.821781400072
],
[
2.018007,
2.018007,
2.9508976884240004
]... | [
[
4.036014,
0,
2.4713458132069525e-16
],
[
-2.4713458132069525e-16,
4.036014,
2.4713458132069525e-16
],
[
0,
0,
8.713272
]
] | [
57,
57,
29,
29,
34,
16,
8,
8
] | [
1,
1,
1
] | -2.333361 | 1.6117 | 0.00138 | 99 | 99 | [
"Cu",
"La",
"O",
"S",
"Se"
] |
mp-1603 | mp-1603 | TmGa3 | # generated using pymatgen
data_TmGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24646900
_cell_length_b 4.24646900
_cell_length_c 4.24646900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TmGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24646900
_cell_length_b 4.24646900
_cell_length_c 4.24646900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0,
0,
0
],
[
2.1232345,
2.1232345,
2.600212334264231e-16
],
[
2.1232345,
0,
2.1232345
],
[
-1.3001061671321156e-16,
2.1232345,
2.1232345
]
] | [
[
4.246469,
0,
2.600212334264231e-16
],
[
-2.600212334264231e-16,
4.246469,
2.600212334264231e-16
],
[
0,
0,
4.246469
]
] | [
69,
31,
31,
31
] | [
1,
1,
1
] | -0.518431 | 0 | 0 | 221 | 221 | [
"Tm",
"Ga"
] |
mp-935811 | mp-935811 | KNbO3 | # generated using pymatgen
data_KNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05746900
_cell_length_b 4.05746900
_cell_length_c 4.05746900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05746900
_cell_length_b 4.05746900
_cell_length_c 4.05746900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
0,
0,
0
],
[
2.0287345,
2.0287345,
2.0287345000000006
],
[
-1.242241605872403e-16,
2.0287345,
2.0287345
],
[
2.0287345,
0,
2.0287345
],
[
2.0287345,
2.0287345,
2.484483211744806e-16
]
] | [
[
4.057469,
0,
2.484483211744806e-16
],
[
-2.484483211744806e-16,
4.057469,
2.484483211744806e-16
],
[
0,
0,
4.057469
]
] | [
19,
41,
8,
8,
8
] | [
1,
1,
1
] | -2.843408 | 1.4743 | 0.012914 | 221 | 221 | [
"K",
"Nb",
"O"
] |
mp-551214 | mp-551214 | CeCrS2O | # generated using pymatgen
data_CeCrS2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95918329
_cell_length_b 5.95918329
_cell_length_c 8.02688650
_cell_angle_alpha 89.79610506
_cell_angle_beta 89.79610506
_cell_angle_gamma 36.96267961
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeCrS2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.30370001
_cell_length_b 3.77807200
_cell_length_c 8.02688650
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.21498228
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.889036001585733,
2.652756251628881,
2.3649377320409126
],
[
8.700083774304736e-17,
2.9990539673672103,
5.683155299489867
],
[
0,
0,
4.01344325
],
[
8.758589411057263e-16,
5.651810218996091,
8.048093031530778
],
[
3.6927419107750947e-16,
5.1... | [
[
3.7780720031714647,
0,
2.313401892816082e-16
],
[
-1.8890360015857321,
5.651810218996092,
0.021206531530778533
],
[
0,
0,
8.0268865
]
] | [
58,
58,
24,
24,
16,
16,
16,
16,
8,
8
] | [
1,
1,
1
] | -2.196939 | 0 | 0.022633 | 12 | 12 | [
"Ce",
"Cr",
"O",
"S"
] |
mp-13079 | mp-13079 | Mn2AlCo | # generated using pymatgen
data_Mn2AlCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06041503
_cell_length_b 4.06041503
_cell_length_c 4.06041503
_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_Mn2AlCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74229400
_cell_length_b 5.74229400
_cell_length_c 5.74229400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5164225658881527,
2.4864862418569116,
6.0906225449999996
],
[
0,
0,
0
],
[
1.1721408552960508,
0.8288287472856369,
2.0302075149999994
],
[
2.344281710592101,
1.657657494571275,
4.060415030000001
]
] | [
[
3.516422565888153,
0,
2.0302075150000003
],
[
1.1721408552960508,
3.315314989142549,
2.030207515
],
[
0,
0,
4.060415029999999
]
] | [
25,
25,
13,
27
] | [
1,
1,
1
] | -0.278881 | 0 | 0.026856 | 216 | 216 | [
"Mn",
"Al",
"Co"
] |
mp-1640 | mp-1640 | Ho2C | # generated using pymatgen
data_Ho2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43413314
_cell_length_b 6.43413314
_cell_length_c 6.43413329
_cell_angle_alpha 32.26692095
_cell_angle_beta 32.26692095
_cell_angle_gamma 32.26691670
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | # generated using pymatgen
data_Ho2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57577825
_cell_length_b 3.57577825
_cell_length_c 18.28179578
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7063122419728964,
2.259299210783186,
6.4896694686981755
],
[
1.3024073338663196,
0.7939233581561603,
1.9317079809481565
],
[
0,
0,
0
]
] | [
[
3.4349537166003365,
0,
0.993622079823166
],
[
1.5737658592388795,
3.0532225689393457,
0.993622079823166
],
[
0,
0,
6.43413329
]
] | [
67,
67,
6
] | [
1,
1,
1
] | -0.29849 | 0 | 0 | 166 | 166 | [
"Ho",
"C"
] |
mp-977553 | mp-977553 | Yb2PtAu | # generated using pymatgen
data_Yb2PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96246125
_cell_length_b 4.96246125
_cell_length_c 4.96246125
_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_Yb2PtAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01798000
_cell_length_b 7.01798000
_cell_length_c 7.01798000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.297617507795879,
3.038874482708497,
7.443691874999999
],
[
1.4325391692652931,
1.0129581609028324,
2.481230624999999
],
[
0,
0,
0
],
[
2.8650783385305862,
2.025916321805665,
4.962461249999999
]
] | [
[
4.29761750779588,
0,
2.4812306250000002
],
[
1.4325391692652925,
4.05183264361133,
2.4812306250000002
],
[
0,
0,
4.962461249999999
]
] | [
70,
70,
78,
79
] | [
1,
1,
1
] | -1.039507 | 0 | 0 | 225 | 225 | [
"Yb",
"Pt",
"Au"
] |
mp-1226311 | mp-1226311 | Cs2MnNiF6 | # generated using pymatgen
data_Cs2MnNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.78681103
_cell_length_b 10.78681103
_cell_length_c 10.78681058
_cell_angle_alpha 33.92159481
_cell_angle_beta 33.92159481
_cell_angle_gamma 33.92159932
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Cs2MnNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29339953
_cell_length_b 6.29339953
_cell_length_c 30.46927918
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
7.5871714805246695,
4.652340430603288,
7.483044049316069
],
[
1.1515530744544993,
0.706115176126177,
7.011011871200743
],
[
6.254747936168843,
3.835318179029546,
11.851894439243312
],
[
2.509805257894532,
1.5389751640931657,
2.5574725995644294
],
[
... | [
[
6.019665126548876,
0,
1.8358930872989867
],
[
2.7298738586159566,
5.365086854081109,
1.8358930872989867
],
[
0,
0,
10.78681058
]
] | [
55,
55,
55,
55,
25,
25,
28,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.802116 | 3.9301 | 0 | 160 | 160 | [
"Cs",
"F",
"Mn",
"Ni"
] |
mp-1225623 | mp-1225623 | Er3ScS6 | # generated using pymatgen
data_Er3ScS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85776000
_cell_length_b 10.77597200
_cell_length_c 11.11365114
_cell_angle_alpha 71.42517509
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Er3ScS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.77597200
_cell_length_b 3.85776000
_cell_length_c 11.11365114
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.57482491
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.89332,
1.875866659731685,
-0.5612322923518223
],
[
0.964439999999999,
8.338768422800834,
8.24227470494349
],
[
2.8933199999999997,
5.590010122091334,
0.30176379152735416
],
[
0.9644399999999992,
4.624624960441186,
7.379278621064315
],
[
2.89331... | [
[
3.85776,
0,
2.3621967179393466e-16
],
[
-6.254660079140854e-16,
10.214635082532519,
-3.432608727408331
],
[
0,
0,
11.11365114
]
] | [
68,
68,
68,
68,
68,
68,
21,
21,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.321231 | 1.0269 | 0.007292 | 11 | 11 | [
"Er",
"S",
"Sc"
] |
mp-570138 | mp-570138 | Tb2Al4NiGe2 | # generated using pymatgen
data_Tb2Al4NiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.16489095
_cell_length_b 10.16489095
_cell_length_c 10.16489095
_cell_angle_alpha 156.43891414
_cell_angle_beta 156.43891414
_cell_angle_gamma 33.56399255
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Tb2Al4NiGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15060200
_cell_length_b 4.15060200
_cell_length_c 19.46394200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.1636406917749533,
3.304373042958422,
5.0043351954107544
],
[
0.7228050690426115,
0.754958548759243,
3.4657518408656767
],
[
1.5932800566671521,
3.7861182789371077,
7.63956082148479
],
[
3.7132341206955424,
1.7564524830782755,
7.639560821197187
],
[... | [
[
4.063176944437172,
0,
-0.8474019571493888
],
[
-0.17673118361960766,
4.0593315917176644,
-0.8474019565741835
],
[
0,
0,
10.16489095
]
] | [
65,
65,
13,
13,
13,
13,
28,
32,
32
] | [
1,
1,
1
] | -0.639963 | 0 | 0 | 139 | 139 | [
"Al",
"Ge",
"Ni",
"Tb"
] |
mp-1227262 | mp-1227262 | Ce2InAg | # generated using pymatgen
data_Ce2InAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77497900
_cell_length_b 3.77497900
_cell_length_c 7.65176700
_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_Ce2InAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77497900
_cell_length_b 3.77497900
_cell_length_c 7.65176700
_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,
5.807637590631001
],
[
0,
0,
1.8441294093690002
],
[
1.8874894999999998,
1.8874895,
3.8258835000000007
],
[
1.8874894999999998,
1.8874895,
2.311507974599238e-16
]
] | [
[
3.774979,
0,
2.311507974599238e-16
],
[
-2.311507974599238e-16,
3.774979,
2.311507974599238e-16
],
[
0,
0,
7.651767
]
] | [
58,
58,
49,
47
] | [
1,
1,
1
] | -0.182523 | 0 | 0.056819 | 123 | 123 | [
"Ag",
"Ce",
"In"
] |
mp-1185450 | mp-1185450 | LiTh2Tc | # generated using pymatgen
data_LiTh2Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10903600
_cell_length_b 5.10903600
_cell_length_c 5.10903600
_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_LiTh2Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22526800
_cell_length_b 7.22526800
_cell_length_c 7.22526800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9497033098994874,
2.0857552129183334,
5.109035999999999
],
[
4.424554964849232,
3.1286328193774997,
7.663553999999999
],
[
1.4748516549497441,
1.0428776064591665,
2.554518
],
[
0,
0,
0
]
] | [
[
4.424554964849233,
0,
2.5545179999999994
],
[
1.4748516549497435,
4.171510425836666,
2.5545179999999994
],
[
0,
0,
5.109036
]
] | [
3,
90,
90,
43
] | [
1,
1,
1
] | 0.006059 | 0 | 0.058712 | 225 | 225 | [
"Li",
"Tc",
"Th"
] |
mp-1224072 | mp-1224072 | In2Ni6C | # generated using pymatgen
data_In2Ni6C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83678900
_cell_length_b 3.83678900
_cell_length_c 7.50576900
_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_In2Ni6C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83678900
_cell_length_b 3.83678900
_cell_length_c 7.50576900
_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,
5.545404746811
],
[
0,
0,
1.960364253189
],
[
1.9183944999999998,
1.9183945,
5.604715333449
],
[
1.9183944999999998,
1.9183945,
1.901053666551
],
[
1.9183945,
0,
1.1746778419634435e-16
],
[
1.9183945,
0,
3.7528845
... | [
[
3.836789,
0,
2.349355683926887e-16
],
[
-2.349355683926887e-16,
3.836789,
2.349355683926887e-16
],
[
0,
0,
7.505769
]
] | [
49,
49,
28,
28,
28,
28,
28,
28,
6
] | [
1,
1,
1
] | -0.055996 | 0 | 0.021672 | 123 | 123 | [
"C",
"In",
"Ni"
] |
mp-29154 | mp-29154 | Hf2CoP | # generated using pymatgen
data_Hf2CoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60649800
_cell_length_b 5.18586000
_cell_length_c 7.36031620
_cell_angle_alpha 70.40987112
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Hf2CoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18586000
_cell_length_b 3.60649800
_cell_length_c 7.36031620
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.59012888
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9016244999999999,
1.1114232761024831,
2.805876772309986
],
[
2.7048734999999997,
3.7742544187995493,
2.815676246248458
],
[
0.9016244999999998,
3.4481256613094486,
5.538508553109045
],
[
2.7048735,
1.4375520335925838,
0.08304446544939982
],
[
0... | [
[
3.606498,
0,
2.2083431159156656e-16
],
[
-2.991614775363697e-16,
4.885677694902033,
-1.7387631814415556
],
[
0,
0,
7.3603162
]
] | [
72,
72,
72,
72,
27,
27,
15,
15
] | [
1,
1,
1
] | -0.927171 | 0 | 0 | 11 | 11 | [
"Hf",
"Co",
"P"
] |
mp-1078554 | mp-1078554 | KNa3H4 | # generated using pymatgen
data_KNa3H4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11864100
_cell_length_b 5.11864100
_cell_length_c 5.11864100
_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_KNa3H4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11864100
_cell_length_b 5.11864100
_cell_length_c 5.11864100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5593205,
2.5593205,
2.5593205000000006
],
[
0,
0,
2.5593205
],
[
-1.5671318291586018e-16,
2.5593205,
1.5671318291586018e-16
],
[
2.5593205,
0,
1.5671318291586018e-16
],
[
0,
0,
0
],
[
2.5593205,
2.5593205,
3.134263658317... | [
[
5.118641,
0,
3.1342636583172037e-16
],
[
-3.1342636583172037e-16,
5.118641,
3.1342636583172037e-16
],
[
0,
0,
5.118641
]
] | [
19,
11,
11,
11,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.226429 | 3.2043 | 0.048992 | 221 | 221 | [
"H",
"K",
"Na"
] |
mp-1021509 | mp-1021509 | Ce(FeAs3)4 | # generated using pymatgen
data_Ce(FeAs3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20562927
_cell_length_b 7.20562927
_cell_length_c 7.20562927
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ce(FeAs3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32034400
_cell_length_b 8.32034400
_cell_length_c 8.32034400
_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
],
[
-4.440892098500626e-16,
5.883371662224714,
-3.602814634999999
],
[
4.706858948550139e-17,
8.152518841141779e-17,
3.6028146349999997
],
[
5.095149320521597,
2.9416858311123564,
3.6028146342013114
],
[
1.6983831068405322,
2.9416858... | [
[
6.79353242736213,
0,
-2.401876424398251
],
[
-3.3967662136810652,
5.883371662224714,
-2.4018764228008744
],
[
0,
0,
7.205629269999999
]
] | [
58,
26,
26,
26,
26,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.413621 | 0.1943 | 0 | 204 | 204 | [
"As",
"Ce",
"Fe"
] |
mp-1225547 | mp-1225547 | ErAgTe2 | # generated using pymatgen
data_ErAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48963975
_cell_length_b 4.48963975
_cell_length_c 7.29218900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999625
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48963975
_cell_length_b 4.48963975
_cell_length_c 7.29218900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.492088431959273e-16,
2.59209466925257,
0.09915918602200059
],
[
0,
0,
4.483828464509
],
[
0,
0,
1.693654648384
],
[
2.2448200022391513,
1.2960473346262853,
5.609625771085001
]
] | [
[
4.489640004478302,
0,
1.2718115040904134e-15
],
[
-2.244820002239151,
3.8881420038788557,
2.7491114745811115e-16
],
[
0,
0,
7.292189
]
] | [
68,
47,
52,
52
] | [
1,
1,
1
] | -1.088482 | 1.1178 | 0.02221 | 156 | 156 | [
"Ag",
"Er",
"Te"
] |
mp-1181682 | mp-1181682 | Ce(FeSb3)4 | # generated using pymatgen
data_Ce(FeSb3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92955030
_cell_length_b 7.92955030
_cell_length_c 7.92955030
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ce(FeSb3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.15625600
_cell_length_b 9.15625600
_cell_length_c 9.15625600
_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
],
[
3.7380258599849605,
6.474450708065014,
-1.3215917172526193
],
[
1.8690129299924803,
3.237225354032507,
1.3215917163736903
],
[
5.607038789977441,
3.237225354032507,
3.9647751491210705
],
[
-1.3322676295501878e-15,
6.4744507080650... | [
[
7.476051719969922,
0,
-2.643183434505239
],
[
-3.7380258599849614,
6.474450708065014,
-2.6431834327473807
],
[
0,
0,
7.9295503
]
] | [
58,
26,
26,
26,
26,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.346452 | 0.1192 | 0 | 204 | 204 | [
"Ce",
"Fe",
"Sb"
] |
mp-36641 | mp-36641 | Cd(Ga3Te5)2 | # generated using pymatgen
data_Cd(Ga3Te5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53412824
_cell_length_b 7.53412824
_cell_length_c 13.38282310
_cell_angle_alpha 88.94261389
_cell_angle_beta 88.94261389
_cell_angle_gamma 48.34680029
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Cd(Ga3Te5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.74692599
_cell_length_b 6.17044400
_cell_length_c 13.38282310
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.15903347
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0.6186795672952516,
0,
6.69141155
],
[
3.6686652450351005,
5.527463212163559,
10.614342088225074
],
[
0.5545131201770809,
2.6965263276067164,
11.973604875953928
],
[
0.5834432468540257,
1.344593485526792,
2.629447553807917
],
[
3.639735118358157,... | [
[
6.170443996362153,
0,
3.7783072447314567e-16
],
[
-3.085221998181078,
6.87205669769035,
-0.139033457967008
],
[
0,
0,
13.3828231
]
] | [
48,
31,
31,
31,
31,
31,
31,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.589828 | 1.0979 | 0.004426 | 5 | 5 | [
"Cd",
"Ga",
"Te"
] |
mp-1223798 | mp-1223798 | InAgTe2 | # generated using pymatgen
data_InAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60981200
_cell_length_b 4.60981200
_cell_length_c 6.62933300
_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_InAgTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60981200
_cell_length_b 4.60981200
_cell_length_c 6.62933300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.304906,
2.304906,
3.3146665000000004
],
[
0,
0,
0
],
[
-1.4113478776177645e-16,
2.304906,
1.6001088475440002
],
[
2.304906,
0,
5.029224152456
]
] | [
[
4.609812,
0,
2.822695755235529e-16
],
[
-2.822695755235529e-16,
4.609812,
2.822695755235529e-16
],
[
0,
0,
6.629333
]
] | [
49,
47,
52,
52
] | [
1,
1,
1
] | -0.490885 | 0 | 0.006586 | 115 | 115 | [
"Ag",
"In",
"Te"
] |
mp-1095519 | mp-1095519 | Eu2In | # generated using pymatgen
data_Eu2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48147500
_cell_length_b 7.31385900
_cell_length_c 10.20612800
_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_Eu2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48147500
_cell_length_b 7.31385900
_cell_length_c 10.20612800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.37036875,
0.218435712894,
3.038629664928
],
[
1.3703687499999997,
3.8753652128939997,
2.0644343350720002
],
[
4.11110625,
7.095423287106001,
7.167498335072
],
[
4.11110625,
3.4384937871059997,
8.141693664928
],
[
1.37036875,
1.309092994692,... | [
[
5.481475,
0,
3.356435406678119e-16
],
[
-4.478447006882531e-16,
7.313859,
4.478447006882531e-16
],
[
0,
0,
10.206128
]
] | [
63,
63,
63,
63,
63,
63,
63,
63,
49,
49,
49,
49
] | [
1,
1,
1
] | -0.326263 | 0 | 0 | 62 | 62 | [
"Eu",
"In"
] |
mp-1106314 | mp-1106314 | Th5Bi3 | # generated using pymatgen
data_Th5Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56107900
_cell_length_b 9.54489874
_cell_length_c 9.53926885
_cell_angle_alpha 120.01952698
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Th5Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.53926870
_cell_length_b 9.53926870
_cell_length_c 6.56107900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2805394999999997,
5.509982010043802,
0.003937616238227682
],
[
3.2805395,
2.7548326021472778,
4.77192825525536
],
[
-1.6868484642032185e-16,
2.7548326021472778,
4.771928255255358
],
[
-3.3736969284064375e-16,
5.5096652042945555,
0.003754564364484474
... | [
[
6.561079,
0,
4.0175021981514586e-16
],
[
-5.060545392609656e-16,
8.264497806441833,
-4.764002578453272
],
[
0,
0,
9.53926885
]
] | [
90,
90,
90,
90,
90,
90,
90,
90,
90,
90,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | -0.413399 | 0 | 0 | 193 | 193 | [
"Bi",
"Th"
] |
mp-1018728 | mp-1018728 | HoSe2 | # generated using pymatgen
data_HoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05749300
_cell_length_b 4.05749300
_cell_length_c 8.31096300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05749300
_cell_length_b 4.05749300
_cell_length_c 8.31096300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
-1.2422489537531979e-16,
2.0287465,
6.031939037102999
],
[
2.0287465,
0,
2.279023962897
],
[
-1.2422489537531979e-16,
2.0287465,
3.0725380882109996
],
[
2.0287465,
0,
5.238424911788999
],
[
0,
0,
0
],
[
2.0287465,
2.0287465,
... | [
[
4.057493,
0,
2.4844979075063957e-16
],
[
-2.4844979075063957e-16,
4.057493,
2.4844979075063957e-16
],
[
0,
0,
8.310963
]
] | [
67,
67,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.852684 | 0 | 0 | 129 | 129 | [
"Ho",
"Se"
] |
mp-1207125 | mp-1207125 | Cs(FeP)2 | # generated using pymatgen
data_Cs(FeP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64765624
_cell_length_b 7.64765624
_cell_length_c 7.64765624
_cell_angle_alpha 150.93793659
_cell_angle_beta 150.93793659
_cell_angle_gamma 41.56633285
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs(FeP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83766000
_cell_length_b 3.83766000
_cell_length_c 14.30004599
_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
],
[
2.7237814893526617,
0.9266268748468971,
2.860942642871485
],
[
0.741543444672088,
2.7798806245406915,
2.860942642925572
],
[
1.1243835853682087,
1.2026393688037926,
4.337975030250794
],
[
2.340941348656542,
2.503868130583796,
... | [
[
3.714900511692949,
0,
-0.9628854771555584
],
[
-0.24957557766819902,
3.7065074993875884,
-0.9628854770473846
],
[
0,
0,
7.64765624
]
] | [
55,
26,
26,
15,
15
] | [
1,
1,
1
] | -0.488115 | 0 | 0 | 139 | 139 | [
"Cs",
"Fe",
"P"
] |
mp-1080005 | mp-1080005 | Cs3Li2Br5 | # generated using pymatgen
data_Cs3Li2Br5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.46350356
_cell_length_b 13.46350356
_cell_length_c 4.46403237
_cell_angle_alpha 80.54181661
_cell_angle_beta 80.54181661
_cell_angle_gamma 147.00186062
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Cs3Li2Br5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64726400
_cell_length_b 25.81827000
_cell_length_c 4.46403237
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.35348557
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.670556785558578,
2.1441016507663417,
9.18934653811215
],
[
3.682658859072231,
3.6319834868056233,
1.80116166979347
],
[
3.142069727459084,
5.88180031333482,
-1.9639330447049945
],
[
1.9749821048713185,
1.385137379788029,
5.148122696902271
],
[
... | [
[
4.403347406800028,
0,
-0.733564322629783
],
[
-0.27932096388818267,
6.062692880819841,
-1.4382569428158327
],
[
0,
0,
13.46350356
]
] | [
55,
55,
55,
3,
3,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.947791 | 4.5306 | 0.018307 | 8 | 8 | [
"Br",
"Cs",
"Li"
] |
mp-1113569 | mp-1113569 | Cs2CeAgBr6 | # generated using pymatgen
data_Cs2CeAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19432815
_cell_length_b 8.19432815
_cell_length_c 8.19432815
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2CeAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.58853000
_cell_length_b 11.58853000
_cell_length_c 11.58853000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.3654987816153135,
1.6726602293687032,
4.097164075000001
],
[
7.096496344845942,
5.017980688106115,
12.291492225000002
],
[
4.730997563230627,
3.345320458737411,
8.19432815
],
[
0,
0,
0
],
[
3.5452392579727565,
5.022235935729629,
6.14053... | [
[
7.096496344845942,
0,
4.097164075000001
],
[
2.3654987816153143,
6.690640917474819,
4.097164075000001
],
[
0,
0,
8.19432815
]
] | [
55,
55,
58,
47,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.890896 | 0.2804 | 0 | 225 | 225 | [
"Ag",
"Br",
"Ce",
"Cs"
] |
mp-13654 | mp-13654 | Y3Sb4Au3 | # generated using pymatgen
data_Y3Sb4Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62886928
_cell_length_b 8.62886928
_cell_length_c 8.62886928
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Y3Sb4Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.96376000
_cell_length_b 9.96376000
_cell_length_c 9.96376000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.559226990108894,
2.642040849073896,
-0.7190724405579256
],
[
-8.881784197001252e-16,
5.284081698147792,
-2.157217320000001
],
[
-1.1102230246251565e-15,
1.761360566049264,
2.157217319999999
],
[
-1.525382995760955,
6.164761981172423,
2.157217320239111
... | [
[
8.135375977391758,
0,
-2.876289761275258
],
[
-4.06768798869588,
7.045442264197056,
-2.8762897593623715
],
[
0,
0,
8.62886928
]
] | [
39,
39,
39,
39,
39,
39,
51,
51,
51,
51,
51,
51,
51,
51,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.897142 | 0.5814 | 0 | 220 | 220 | [
"Au",
"Sb",
"Y"
] |
mp-1186476 | mp-1186476 | Pm2TlSn | # generated using pymatgen
data_Pm2TlSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48054283
_cell_length_b 5.48054283
_cell_length_c 5.48054283
_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_Pm2TlSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75065800
_cell_length_b 7.75065800
_cell_length_c 7.75065800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5820964391028864,
1.1187111205807405,
2.7402714150000005
],
[
4.74628931730866,
3.3561333617422227,
8.220814245
],
[
0,
0,
0
],
[
3.1641928782057733,
2.237422241161482,
5.480542830000001
]
] | [
[
4.746289317308661,
0,
2.740271415
],
[
1.5820964391028858,
4.474844482322964,
2.7402714150000005
],
[
0,
0,
5.48054283
]
] | [
61,
61,
81,
50
] | [
1,
1,
1
] | -0.508144 | 0 | 0 | 225 | 225 | [
"Pm",
"Sn",
"Tl"
] |
mp-1186653 | mp-1186653 | PmTm | # generated using pymatgen
data_PmTm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60506176
_cell_length_b 3.60506176
_cell_length_c 5.79612300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999564
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | # generated using pymatgen
data_PmTm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60506176
_cell_length_b 3.60506176
_cell_length_c 5.79612300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P... | [
[
1.8025309987892655,
1.040691665929607,
2.8980615000000007
],
[
0,
0,
0
]
] | [
[
3.6050619975785314,
0,
1.0212309487856848e-15
],
[
-1.8025309987892653,
3.122074997788821,
2.2074636725562615e-16
],
[
0,
0,
5.796123
]
] | [
61,
69
] | [
1,
1,
1
] | 0.030096 | 0 | 0.030096 | 187 | 187 | [
"Pm",
"Tm"
] |
mp-6987 | mp-6987 | Sr(GaTe2)2 | # generated using pymatgen
data_Sr(GaTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82667730
_cell_length_b 6.82667730
_cell_length_c 11.90829900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.20520744
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Sr(GaTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80549200
_cell_length_b 11.83635799
_cell_length_c 11.90829900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
8.881784197001252e-16,
5.918178996156124,
8.931224250000001
],
[
8.881784197001252e-16,
5.918178996156124,
2.9770747500000025
],
[
3.3926976891978264,
3.0758255787772413,
5.9541495000000015
],
[
0.010048308932478732,
2.842353417378882,
5.954149500000001
... | [
[
6.80549199626061,
0,
1.9278389811223242e-15
],
[
-3.402745998130304,
5.918178996156124,
4.180134252128448e-16
],
[
0,
0,
11.908299
]
] | [
38,
38,
31,
31,
31,
31,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.987693 | 0.538 | 0 | 66 | 66 | [
"Ga",
"Sr",
"Te"
] |
mp-1188065 | mp-1188065 | ZrCoH3 | # generated using pymatgen
data_ZrCoH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48870640
_cell_length_b 5.48870640
_cell_length_c 4.31328700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.35248690
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrCoH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54195200
_cell_length_b 10.39029200
_cell_length_c 4.31328700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.122676923300075,
1.0783217500000002,
0.7381518571126736
],
[
1.2298357485365463,
3.23496525,
3.607714768840757
],
[
0.2447736551961359,
3.23496525,
0.7180418457709118
],
[
3.1077390166404855,
1.0783217500000002,
3.627824780182519
],
[
1.9252910... | [
[
3.3525126718366205,
0,
-1.1428397740465701
],
[
6.93629451925579e-16,
4.313287,
2.641126559176945e-16
],
[
0,
0,
5.488706400000001
]
] | [
40,
40,
27,
27,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | -0.500248 | 0 | 0 | 63 | 63 | [
"Co",
"H",
"Zr"
] |
mp-1227690 | mp-1227690 | Ca3NdMn2O8 | # generated using pymatgen
data_Ca3NdMn2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85801500
_cell_length_b 3.85801500
_cell_length_c 11.88157200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ca3NdMn2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85801500
_cell_length_b 3.85801500
_cell_length_c 11.88157200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.9290074999999998,
1.9290075,
10.204975256652
],
[
1.9290074999999998,
1.9290075,
1.6028478259440002
],
[
0,
0,
7.72432877292
],
[
0,
0,
4.2455827149
],
[
0,
0,
11.85638306736
],
[
1.9290074999999998,
1.9290075,
6.0067643... | [
[
3.858015,
0,
2.3623528604062377e-16
],
[
-2.3623528604062377e-16,
3.858015,
2.3623528604062377e-16
],
[
0,
0,
11.881572
]
] | [
20,
20,
20,
60,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.877244 | 0 | 0.033753 | 99 | 99 | [
"Ca",
"Mn",
"Nd",
"O"
] |
mp-1218055 | mp-1218055 | Ta7S12 | # generated using pymatgen
data_Ta7S12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76659979
_cell_length_b 5.76659979
_cell_length_c 12.79380799
_cell_angle_alpha 85.68248953
_cell_angle_beta 85.68248953
_cell_angle_gamma 120.00004343
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ta7S12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76659600
_cell_length_b 9.98804601
_cell_length_c 12.79380799
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.65978968
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.221772842444605,
1.4967840272996256e-17,
4.018782947652121
],
[
2.3746800187066675,
1.6650272457467274,
3.5634628902571954
],
[
5.225107842999027,
3.32899575861653,
3.9975925810392963
],
[
3.326175629878051,
1.6650272457467274,
10.098604481307005
],
... | [
[
5.700855648584719,
0,
0.8682593815642006
],
[
2.8504278242923595,
4.994023004363258,
0.43412969078210106
],
[
0,
0,
12.79380799
]
] | [
73,
73,
73,
73,
73,
73,
73,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.383979 | 0 | 0 | 12 | 12 | [
"S",
"Ta"
] |
mp-1285900 | mp-1285900 | Sr2Mn2O5 | # generated using pymatgen
data_Sr2Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82367356
_cell_length_b 6.82368609
_cell_length_c 6.82367408
_cell_angle_alpha 75.82882520
_cell_angle_beta 65.78636434
_cell_angle_gamma 110.18449407
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2Mn2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80979500
_cell_length_b 8.38608000
_cell_length_c 3.70576350
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.615995888074699,
0.000005376036708159189,
5.153025353816299
],
[
5.048501512185658,
2.6879430900852297,
0.3420254113458532
],
[
1.7405310806743417,
2.6879215859383936,
4.589014497898571
],
[
3.308138945641669,
0.0001182728076027797,
2.5765772992366536
... | [
[
6.616005639083747,
0,
-1.6705378992823028
],
[
-3.1350034098127058,
5.376036709198318,
-2.798662336166811
],
[
0,
0,
6.82367356
]
] | [
38,
38,
38,
38,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.514808 | 1.2009 | 0.057147 | 65 | 65 | [
"Mn",
"O",
"Sr"
] |
mp-21462 | mp-21462 | Eu | # generated using pymatgen
data_Eu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05065600
_cell_length_b 4.05065600
_cell_length_c 6.51378600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000003
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu
... | # generated using pymatgen
data_Eu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05065600
_cell_length_b 4.05065600
_cell_length_c 6.51378600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu
... | [
[
2.0253279990816146,
1.1693236661740294,
4.885339500000001
],
[
-6.651964905168241e-16,
2.3386473323480588,
1.6284465000000004
]
] | [
[
4.05065599816323,
0,
1.1474574559292442e-15
],
[
-2.0253279990816164,
3.5079709985220884,
2.4803114524235104e-16
],
[
0,
0,
6.513786
]
] | [
63,
63
] | [
1,
1,
1
] | 0.045591 | 0 | 0.045591 | 194 | 194 | [
"Eu"
] |
mp-1207446 | mp-1207446 | Zr(FeSn)6 | # generated using pymatgen
data_Zr(FeSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37041541
_cell_length_b 5.37041541
_cell_length_c 8.89722800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999269
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Zr(FeSn)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37041541
_cell_length_b 5.37041541
_cell_length_c 8.89722800
_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
],
[
1.3426040008451172,
2.3254580013206105,
6.694825975336001
],
[
1.3426040008451172,
2.3254580013206105,
2.2024020246640013
],
[
-1.3426040008451177,
2.3254580013206105,
6.694825975336
],
[
-1.3426040008451177,
2.3254580013206105,
... | [
[
5.37041600338047,
0,
1.5213150381851627e-15
],
[
-2.6852080016902353,
4.650916002641221,
3.28843102097406e-16
],
[
0,
0,
8.897228
]
] | [
40,
26,
26,
26,
26,
26,
26,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.070032 | 0 | 0.030079 | 191 | 191 | [
"Fe",
"Sn",
"Zr"
] |
mp-1080600 | mp-1080600 | YbAl2Pd | # generated using pymatgen
data_YbAl2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42282751
_cell_length_b 5.42282751
_cell_length_c 7.27003000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.45167103
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YbAl2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28545800
_cell_length_b 9.96308600
_cell_length_c 7.27003000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
8.498123970168178e-16,
4.348667849212057,
5.452522500000001
],
[
2.142728999197586,
0.6328751486160777,
1.8175075000000007
],
[
-3.9208788441571776e-16,
1.5108222865533079,
4.0389378668
],
[
2.142728999197587,
3.4707207112748257,
3.231092133200002
],
... | [
[
4.285457998395172,
0,
1.213971449207225e-15
],
[
-2.142728999197585,
4.981542997828134,
3.320524176224856e-16
],
[
0,
0,
7.27003
]
] | [
70,
70,
13,
13,
13,
13,
46,
46
] | [
1,
1,
1
] | -0.707192 | 0 | 0 | 63 | 63 | [
"Al",
"Pd",
"Yb"
] |
mp-1186763 | mp-1186763 | Ta2MoW | # generated using pymatgen
data_Ta2MoW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58332332
_cell_length_b 4.58332332
_cell_length_c 4.58332332
_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_Ta2MoW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48179800
_cell_length_b 6.48179800
_cell_length_c 6.48179800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.969274428877633,
2.806700865049736,
6.87498498
],
[
1.323091476292546,
0.9355669550165789,
2.2916616600000004
],
[
2.6461829525850886,
1.8711339100331579,
4.58332332
],
[
0,
0,
0
]
] | [
[
3.9692744288776334,
0,
2.2916616600000004
],
[
1.3230914762925436,
3.742267820066314,
2.2916616600000004
],
[
0,
0,
4.583323319999999
]
] | [
73,
73,
42,
74
] | [
1,
1,
1
] | -0.146764 | 0 | 0 | 225 | 225 | [
"Mo",
"Ta",
"W"
] |
mp-30507 | mp-30507 | CeIr5 | # generated using pymatgen
data_CeIr5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30849876
_cell_length_b 5.30849876
_cell_length_c 4.35515200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000946
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeIr5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30849876
_cell_length_b 5.30849876
_cell_length_c 4.35515200
_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
],
[
4.355152000000001,
3.0648628959199544,
5.060338583489459e-7
],
[
4.355152000000001,
1.5324314479599779,
2.6542496330169283
],
[
2.177576000000001,
2.2986471719399657,
1.3271250695253936
],
[
2.177576000000001,
2.2986471719399657,... | [
[
4.355152,
0,
2.666761478300097e-16
],
[
1.7601057224732613e-15,
4.597294343879931,
-2.654248620949212
],
[
0,
0,
5.30849876
]
] | [
58,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.366587 | 0 | 0.05629 | 191 | 191 | [
"Ce",
"Ir"
] |
mp-978520 | mp-978520 | SmDyRu2 | # generated using pymatgen
data_SmDyRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86049504
_cell_length_b 4.86049504
_cell_length_c 4.86049504
_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_SmDyRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87377801
_cell_length_b 6.87377801
_cell_length_c 6.87377801
_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
],
[
2.8062081197388404,
1.984288790888086,
4.86049504
],
[
4.209312179608261,
2.9764331863321285,
7.29074256
],
[
1.4031040598694207,
0.9921443954440432,
2.4302475200000013
]
] | [
[
4.209312179608261,
0,
2.4302475200000004
],
[
1.4031040598694207,
3.968577581776171,
2.4302475200000004
],
[
0,
0,
4.86049504
]
] | [
62,
66,
44,
44
] | [
1,
1,
1
] | -0.240043 | 0 | 0.068875 | 225 | 225 | [
"Dy",
"Ru",
"Sm"
] |
mp-1219203 | mp-1219203 | Si3P3Rh | # generated using pymatgen
data_Si3P3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92099800
_cell_length_b 4.93932641
_cell_length_c 5.53702735
_cell_angle_alpha 108.81164017
_cell_angle_beta 108.13215189
_cell_angle_gamma 95.05766870
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Si3P3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92099800
_cell_length_b 4.93932641
_cell_length_c 5.53702735
_cell_angle_alpha 108.81164017
_cell_angle_beta 108.13215189
_cell_angle_gamma 95.05766870
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.146551056785024,
2.7485375237666054,
0.15722342324385785
],
[
1.4833626508352316,
1.879891591828019,
2.2423051201330466
],
[
3.1799427792454544,
0.7270931178663232,
-0.4630789955252791
],
[
3.636091792760134,
1.3359123975107843,
2.9185703661172253
],... | [
[
4.676627360703768,
0,
-1.531462648947374
],
[
-0.9797687904160046,
4.571676325687539,
-1.5927253608197245
],
[
0,
0,
5.53702735
]
] | [
14,
14,
14,
15,
15,
15,
45
] | [
1,
1,
1
] | -0.335026 | 0.7703 | 0.010089 | 1 | 1 | [
"P",
"Rh",
"Si"
] |
mp-1206047 | mp-1206047 | Ba2LuUO6 | # generated using pymatgen
data_Ba2LuUO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15908726
_cell_length_b 6.15908726
_cell_length_c 6.15908726
_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_Ba2LuUO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71026473
_cell_length_b 8.71026473
_cell_length_c 8.71026473
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7779753437616974,
1.25721842235638,
3.0795436300000016
],
[
5.333926031285091,
3.7716552670691366,
9.23863089
],
[
3.555950687523394,
2.514436844712758,
6.15908726
],
[
0,
0,
0
],
[
5.3507966703699354,
3.783584610368983,
6.1590872600000... | [
[
5.333926031285091,
0,
3.0795436300000008
],
[
1.7779753437616972,
5.028873689425516,
3.0795436300000003
],
[
0,
0,
6.159087259999999
]
] | [
56,
56,
71,
92,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.699359 | 0.8354 | 0 | 225 | 225 | [
"Ba",
"Lu",
"O",
"U"
] |
mp-12829 | mp-12829 | LiCaGaF6 | # generated using pymatgen
data_LiCaGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17020536
_cell_length_b 5.17020536
_cell_length_c 9.87808500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999181
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiCaGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17020536
_cell_length_b 5.17020536
_cell_length_c 9.87808500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.585103000014524,
1.4925096665939939,
7.408563750000002
],
[
2.527531517404833e-16,
2.985019333187988,
2.469521250000001
],
[
0,
0,
0
],
[
0,
0,
4.9390425
],
[
2.527531517404833e-16,
2.985019333187988,
7.408563750000001
],
[
2.58... | [
[
5.170206000029047,
0,
1.464600160100877e-15
],
[
-2.585103000014523,
4.477528999781982,
3.1658377225292445e-16
],
[
0,
0,
9.878085
]
] | [
3,
3,
20,
20,
31,
31,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.463849 | 6.4052 | 0 | 163 | 163 | [
"Ca",
"F",
"Ga",
"Li"
] |
mp-1189393 | mp-1189393 | HoScS3 | # generated using pymatgen
data_HoScS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36994900
_cell_length_b 6.99189800
_cell_length_c 9.53923000
_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_HoScS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36994900
_cell_length_b 6.99189800
_cell_length_c 9.53923000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9235390531419996,
4.201459475792,
4.84510846622
],
[
3.446409946858,
2.790438524208,
0.07549346622000037
],
[
6.108513553142,
6.286387524208,
0.07549346622000075
],
[
0.26143544685799996,
0.705510475792,
4.84510846622
],
[
6.344845030991,
3... | [
[
6.369949,
0,
3.9004688267909417e-16
],
[
-4.2813027528323905e-16,
6.991898,
4.2813027528323905e-16
],
[
0,
0,
9.53923
]
] | [
67,
67,
67,
67,
21,
21,
21,
21,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.279594 | 1.7663 | 0.0129 | 33 | 33 | [
"Ho",
"S",
"Sc"
] |
mp-7473 | mp-7473 | LiCu2Si | # generated using pymatgen
data_LiCu2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05338497
_cell_length_b 4.05338497
_cell_length_c 4.05338497
_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_LiCu2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73235200
_cell_length_b 5.73235200
_cell_length_c 5.73235200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.340222903558683,
1.6547874845944164,
4.053384969999999
],
[
1.170111451779341,
0.827393742297207,
2.0266924849999994
],
[
3.510334355338024,
2.4821812268916252,
6.080077454999999
],
[
0,
0,
0
]
] | [
[
3.5103343553380246,
0,
2.0266924849999994
],
[
1.170111451779341,
3.3095749691888336,
2.0266924849999994
],
[
0,
0,
4.05338497
]
] | [
3,
29,
29,
14
] | [
1,
1,
1
] | -0.207403 | 0 | 0 | 225 | 225 | [
"Li",
"Cu",
"Si"
] |
mp-1187601 | mp-1187601 | Tm2TlZn | # generated using pymatgen
data_Tm2TlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15123189
_cell_length_b 5.15123189
_cell_length_c 5.15123189
_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_Tm2TlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.28494200
_cell_length_b 7.28494200
_cell_length_c 7.28494200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.461097677524527,
3.1544724193131506,
7.726847834999999
],
[
1.487032559174842,
1.051490806437716,
2.575615944999999
],
[
2.9740651183496842,
2.1029816128754337,
5.151231889999999
],
[
0,
0,
0
]
] | [
[
4.461097677524528,
0,
2.5756159449999996
],
[
1.4870325591748412,
4.2059632257508675,
2.575615945
],
[
0,
0,
5.151231889999999
]
] | [
69,
69,
81,
30
] | [
1,
1,
1
] | -0.308857 | 0 | 0.015049 | 225 | 225 | [
"Tl",
"Tm",
"Zn"
] |
mp-1104573 | mp-1104573 | RbCu2(SeO5)2 | # generated using pymatgen
data_RbCu2(SeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81420736
_cell_length_b 5.81420736
_cell_length_c 8.33993524
_cell_angle_alpha 98.85092101
_cell_angle_beta 104.38230885
_cell_angle_gamma 115.02433295
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_RbCu2(SeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.80863200
_cell_length_b 6.24586000
_cell_length_c 8.90339994
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.89091639
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
-1.3841997924684886,
2.516975678065017,
3.722668864988495
],
[
2.8159947674863917,
1.723700970263849e-16,
-0.7220978297701811
],
[
4.2477897425042945,
2.5169756780650165,
6.448440826112168
],
[
0.9670987262492916,
0.31588044759715916,
1.863987612307733
... | [
[
5.631989534972783,
0,
-1.4441956595403624
],
[
-2.768399584936978,
5.033951356130034,
-0.8945975113510787
],
[
0,
0,
8.33993524132807
]
] | [
37,
29,
29,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.086957 | 0.2481 | 0.025478 | 12 | 12 | [
"Cu",
"O",
"Rb",
"Se"
] |
mp-1187423 | mp-1187423 | Ti2BeTc | # generated using pymatgen
data_Ti2BeTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31444879
_cell_length_b 4.31444879
_cell_length_c 4.31444879
_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_Ti2BeTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10155199
_cell_length_b 6.10155199
_cell_length_c 6.10155199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.7364222554670317,
2.6420495142170735,
6.471673184999999
],
[
1.2454740851556776,
0.8806831714056914,
2.1572243949999996
],
[
2.4909481703113543,
1.7613663428113828,
4.31444879
],
[
0,
0,
0
]
] | [
[
3.736422255467033,
0,
2.1572243949999996
],
[
1.2454740851556765,
3.522732685622764,
2.157224395
],
[
0,
0,
4.314448789999999
]
] | [
22,
22,
4,
43
] | [
1,
1,
1
] | -0.305524 | 0 | 0.015432 | 225 | 225 | [
"Be",
"Tc",
"Ti"
] |
mp-998561 | mp-998561 | CsSrCl3 | # generated using pymatgen
data_CsSrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00721656
_cell_length_b 8.00721656
_cell_length_c 8.00721725
_cell_angle_alpha 60.72271413
_cell_angle_beta 60.72271413
_cell_angle_gamma 60.72271313
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsSrCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09452624
_cell_length_b 8.09452624
_cell_length_c 19.50578421
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.4790467243687204,
1.762639517673772,
4.231969877583587
],
[
7.1181724450546735,
5.061127699585772,
12.151401211926661
],
[
0.06020657360306252,
0.04280777962485519,
0.10277837985710479
],
[
4.699332294289018,
3.341295961536856,
8.022209714200184
],
... | [
[
6.984400442967977,
0,
3.9158227093430766
],
[
2.2938509984039324,
6.596976363824002,
3.9158227093430766
],
[
0,
0,
8.00721725
]
] | [
55,
55,
38,
38,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.661434 | 5.3197 | 0.003564 | 161 | 161 | [
"Cl",
"Cs",
"Sr"
] |
mp-6440 | mp-6440 | CaTiSiO5 | # generated using pymatgen
data_CaTiSiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50872171
_cell_length_b 5.50872171
_cell_length_c 7.13048808
_cell_angle_alpha 75.72078191
_cell_angle_beta 75.72078191
_cell_angle_gamma 105.56592234
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CaTiSiO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66374600
_cell_length_b 8.77374200
_cell_length_c 7.13048808
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.06623342
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.100378421533337,
0.8586458860149542,
0.42390946019176295
],
[
-0.6330284784557418,
4.14121369924454,
3.989153500191762
],
[
1.7336749715387976,
2.499929792629747,
5.771775520191762
],
[
1.7336749715387976,
2.499929792629747,
2.2065314801917624
],
[... | [
[
5.33853117046671,
0,
-1.3587125598082375
],
[
-1.8711812273891149,
4.999859585259494,
-1.3587125598082377
],
[
0,
0,
7.13048808
]
] | [
20,
20,
22,
22,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.476084 | 2.9095 | 0.000118 | 15 | 15 | [
"Ca",
"O",
"Si",
"Ti"
] |
mp-1190020 | mp-1190020 | AlBi2Se2BrCl4 | # generated using pymatgen
data_AlBi2Se2BrCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07324600
_cell_length_b 8.34293498
_cell_length_c 11.56065247
_cell_angle_alpha 69.10267177
_cell_angle_beta 73.75288047
_cell_angle_gamma 72.89582041
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_AlBi2Se2BrCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07324600
_cell_length_b 8.34293498
_cell_length_c 11.56065247
_cell_angle_alpha 69.10267177
_cell_angle_beta 73.75288047
_cell_angle_gamma 72.89582041
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
6.954156412436603,
5.866245674840666,
10.179080805225247
],
[
1.5251947476900374,
1.7427883773913182,
6.336408210709989
],
[
5.529664572917533,
2.9442548542387486,
12.642219363546511
],
[
2.9496865872091087,
4.664779197993235,
3.8732696523887253
],
[... | [
[
6.790768290432575,
0,
1.978958059730285
],
[
1.688582869694067,
7.609034052231984,
2.9758784862049508
],
[
0,
0,
11.56065247
]
] | [
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13,
83,
83,
83,
83,
34,
34,
34,
34,
35,
35,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.367892 | 1.1162 | 0.00735 | 2 | 2 | [
"Al",
"Bi",
"Br",
"Cl",
"Se"
] |
mp-1208026 | mp-1208026 | TlFe(SeO4)2 | # generated using pymatgen
data_TlFe(SeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19943629
_cell_length_b 5.19943629
_cell_length_c 9.09409400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000373
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_TlFe(SeO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19943629
_cell_length_b 5.19943629
_cell_length_c 9.09409400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
4.547047
],
[
0,
0,
0
],
[
3.99701161174073e-16,
3.0018959980803688,
1.8410265775480008
],
[
2.5997179984306724,
1.5009479990401842,
7.253067422452001
],
[
-0.48045648300797056,
1.4898785075472625,
1.2965904520499993
],
[
1.... | [
[
5.199435996861343,
0,
1.4728803443024518e-15
],
[
-2.599717998430671,
4.502843997120553,
3.183736504959545e-16
],
[
0,
0,
9.094094
]
] | [
81,
26,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.246501 | 2.3073 | 0.015062 | 150 | 150 | [
"Fe",
"O",
"Se",
"Tl"
] |
mp-1184077 | mp-1184077 | Er2ZnGa | # generated using pymatgen
data_Er2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00345506
_cell_length_b 5.00345506
_cell_length_c 5.00345506
_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_Er2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07595400
_cell_length_b 7.07595400
_cell_length_c 7.07595400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.333119188653793,
3.063977961986648,
7.505182590000001
],
[
1.4443730628845977,
1.0213259873288822,
2.5017275300000006
],
[
0,
0,
0
],
[
2.8887461257691958,
2.042651974657766,
5.003455060000001
]
] | [
[
4.333119188653793,
0,
2.5017275300000006
],
[
1.4443730628845979,
4.085303949315531,
2.5017275300000006
],
[
0,
0,
5.00345506
]
] | [
68,
68,
30,
31
] | [
1,
1,
1
] | -0.486328 | 0 | 0.004237 | 225 | 225 | [
"Er",
"Ga",
"Zn"
] |
mp-5899 | mp-5899 | NdAlO3 | # generated using pymatgen
data_NdAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33349377
_cell_length_b 5.33349377
_cell_length_c 5.33349386
_cell_angle_alpha 60.59373814
_cell_angle_beta 60.59373814
_cell_angle_gamma 60.59373073
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_NdAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38128632
_cell_length_b 5.38128632
_cell_length_c 13.00540942
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.632303034956912,
3.2903742021418716,
7.928230281998837
],
[
1.5441010116523046,
1.096791400713958,
2.6427434273329458
],
[
0,
0,
0
],
[
3.0882020233046084,
2.193582801427914,
5.2854868546658915
],
[
2.060890786105725,
3.290374202141872,
... | [
[
4.64632725941573,
0,
2.618739924665891
],
[
1.530076787193487,
4.387165602855829,
2.618739924665891
],
[
0,
0,
5.33349386
]
] | [
60,
60,
13,
13,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.672471 | 4.4309 | 0 | 167 | 167 | [
"Al",
"Nd",
"O"
] |
mp-625830 | mp-625830 | Zn(HO)2 | # generated using pymatgen
data_Zn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87176500
_cell_length_b 5.06348100
_cell_length_c 8.75225500
_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_Zn(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87176500
_cell_length_b 5.06348100
_cell_length_c 8.75225500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.3291851610499998,
3.251899148706,
1.0799407444500002
],
[
4.54257983895,
0.720158648706,
3.2961867555500004
],
[
2.76506766105,
4.343322351294001,
7.67231425555
],
[
2.1066973389499997,
1.811581851294,
5.45606824445
],
[
1.254036156885,
0.8... | [
[
4.871765,
0,
2.9830957067240525e-16
],
[
-3.10048789959672e-16,
5.063481,
3.10048789959672e-16
],
[
0,
0,
8.752255
]
] | [
30,
30,
30,
30,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.487366 | 2.9733 | 0 | 19 | 19 | [
"H",
"O",
"Zn"
] |
mp-1147665 | mp-1147665 | K4MgCu3F12 | # generated using pymatgen
data_K4MgCu3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06106712
_cell_length_b 7.06106712
_cell_length_c 7.06106712
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_K4MgCu3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15341801
_cell_length_b 8.15341801
_cell_length_c 8.15341801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-4.440892098500626e-16,
5.765337161021424,
3.5305335599999994
],
[
-1.6643094813112875,
2.882668580510712,
5.8842226002608875
],
[
3.3286189626225746,
5.765337161021424,
-1.1768445205217763
],
[
1.6643094813112873,
2.882668580510712,
1.1768445197391117
... | [
[
6.65723792524515,
0,
-2.3536890410435527
],
[
-3.3286189626225755,
5.765337161021424,
-2.353689039478224
],
[
0,
0,
7.06106712
]
] | [
19,
19,
19,
19,
12,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.64388 | 0 | 0.012985 | 229 | 229 | [
"Cu",
"F",
"K",
"Mg"
] |
mp-1026975 | mp-1026975 | MoWSeS3 | # generated using pymatgen
data_MoWSeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22026226
_cell_length_b 3.22026226
_cell_length_c 36.37122100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000536
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_MoWSeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22026226
_cell_length_b 3.22026226
_cell_length_c 36.37122100
_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,
32.95559963589
],
[
1.6101309995530166,
0.9296096664406286,
26.122029149526
],
[
0,
0,
19.289440686128998
],
[
1.6101309995530166,
0.9296096664406286,
12.455579229997001
],
[
1.6101309995530166,
0.9296096664406286,
34.666720099056
... | [
[
3.220261999106033,
0,
9.122259808276436e-16
],
[
-1.6101309995530173,
2.7888289993218858,
1.971841934562011e-16
],
[
0,
0,
36.371221
]
] | [
42,
42,
74,
74,
34,
34,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.113415 | 0.8154 | 0.033456 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-8976 | mp-8976 | Cu2WS4 | # generated using pymatgen
data_Cu2WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45562300
_cell_length_b 5.45562300
_cell_length_c 5.69899100
_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_Cu2WS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45562300
_cell_length_b 5.45562300
_cell_length_c 5.69899100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.6703028110761701e-16,
2.7278115,
1.6703028110761701e-16
],
[
2.7278115,
0,
1.6703028110761701e-16
],
[
0,
0,
0
],
[
1.2949084859189999,
4.160714514081,
1.3014557787060006
],
[
4.160714514081,
4.160714514081,
4.397535221294001
],
[
... | [
[
5.455623,
0,
3.3406056221523403e-16
],
[
-3.3406056221523403e-16,
5.455623,
3.3406056221523403e-16
],
[
0,
0,
5.698991
]
] | [
29,
29,
74,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.746246 | 1.6202 | 0.002735 | 111 | 111 | [
"Cu",
"W",
"S"
] |
mp-1105784 | mp-1105784 | DySiPd2 | # generated using pymatgen
data_DySiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54440100
_cell_length_b 6.96499300
_cell_length_c 7.35394500
_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_DySiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54440100
_cell_length_b 6.96499300
_cell_length_c 7.35394500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9729584626469998,
5.22374475,
0.21992707917000046
],
[
0.7992420373529996,
5.22374475,
3.8968995791700003
],
[
3.5714425373529997,
1.74124825,
7.134017920830001
],
[
4.745158962646999,
1.74124825,
3.4570454208300005
],
[
3.5767374403079994,
... | [
[
5.544401,
0,
3.394966468919692e-16
],
[
-4.2648281917668605e-16,
6.964993,
4.2648281917668605e-16
],
[
0,
0,
7.353945
]
] | [
66,
66,
66,
66,
14,
14,
14,
14,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.983698 | 0 | 0 | 62 | 62 | [
"Dy",
"Pd",
"Si"
] |
mp-1018946 | mp-1018946 | PrZnGa | # generated using pymatgen
data_PrZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50987361
_cell_length_b 4.50987361
_cell_length_c 7.76824000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999426
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50987361
_cell_length_b 4.50987361
_cell_length_c 7.76824000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.88412
],
[
0,
0,
0
],
[
2.2549370006384715,
1.301888333721701,
1.94206
],
[
1.3700058866085488e-15,
2.6037766674434017,
5.82618
],
[
2.2549370006384715,
1.301888333721701,
5.826180000000001
],
[
1.3700058866085488e-15,
... | [
[
4.509874001276942,
0,
1.2775433288862925e-15
],
[
-2.2549370006384697,
3.9056650011651035,
2.7615011405228094e-16
],
[
0,
0,
7.76824
]
] | [
59,
59,
30,
30,
31,
31
] | [
1,
1,
1
] | -0.540048 | 0 | 0 | 194 | 194 | [
"Ga",
"Pr",
"Zn"
] |
mp-5984 | mp-5984 | Y(BRh)4 | # generated using pymatgen
data_Y(BRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34709800
_cell_length_b 5.34709800
_cell_length_c 7.47089200
_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(BRh)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34709800
_cell_length_b 5.34709800
_cell_length_c 7.47089200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
3.735446
],
[
2.673549,
2.673549,
3.274153225213607e-16
],
[
0.9026329191839999,
2.673549,
4.854421261976
],
[
2.6735489999999995,
4.444465080816,
2.616470738024
],
[
4.444465080816,
2.673549,
4.854421261976
],
[
2.673549,
... | [
[
5.347098,
0,
3.274153225213607e-16
],
[
-3.274153225213607e-16,
5.347098,
3.274153225213607e-16
],
[
0,
0,
7.470892
]
] | [
39,
39,
5,
5,
5,
5,
5,
5,
5,
5,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.575799 | 0 | 0.01265 | 137 | 137 | [
"B",
"Rh",
"Y"
] |
mp-1227713 | mp-1227713 | Ca2Tl2O5 | # generated using pymatgen
data_Ca2Tl2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91683266
_cell_length_b 5.91683266
_cell_length_c 13.68466500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.58710169
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ca2Tl2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40180400
_cell_length_b 11.33416801
_cell_length_c 13.68466500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-4.487348148201971e-16,
0.33295251940737425,
10.153788790695002
],
[
1.7009020010593165,
5.33413148466695,
3.3114562906950007
],
[
1.7009020010593168,
3.14339548704393,
12.148657146405002
],
[
-6.367559914400077e-16,
2.5236885170303958,
5.306324646405001... | [
[
3.401804002118634,
0,
9.636526448088845e-16
],
[
-1.700902001059318,
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],
[
0,
0,
13.684665
]
] | [
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20,
81,
81,
81,
81,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.091473 | 1.167 | 0.000986 | 36 | 36 | [
"Ca",
"O",
"Tl"
] |
mp-1226043 | mp-1226043 | CsFeCoF6 | # generated using pymatgen
data_CsFeCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46864622
_cell_length_b 7.46864622
_cell_length_c 7.46864622
_cell_angle_alpha 120.69858215
_cell_angle_beta 119.40738052
_cell_angle_gamma 89.91190116
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_CsFeCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38964600
_cell_length_b 7.53544600
_cell_length_c 10.57037800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.275405008376256,
0.7797516898806989,
7.426703574789994
],
[
4.31058218472492,
5.3561602544118685,
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],
[
0,
0,
0
],
[
1.0819802092916349,
3.067955972146284,
5.567935411125381
],
[
4.2929935965505885,
3.0679559721462835,
... | [
[
6.422026774517907,
0,
3.65574070562504
],
[
2.1639604185832697,
6.135911944292568,
3.6672246015499272
],
[
0,
0,
7.468646220700835
]
] | [
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55,
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26,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.685692 | 1.828 | 0 | 74 | 74 | [
"Co",
"Cs",
"F",
"Fe"
] |
mp-1216793 | mp-1216793 | UNiP2 | # generated using pymatgen
data_UNiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79113800
_cell_length_b 3.79604400
_cell_length_c 13.32563800
_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_UNiP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79113800
_cell_length_b 3.79604400
_cell_length_c 13.32563800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.895569,
0,
4.72400529919
],
[
1.895569,
0,
8.739113308056
],
[
-1.1622032835056288e-16,
1.898022,
13.154376900424
],
[
0,
0,
2.318487778706
],
[
1.8955689999999998,
1.898022,
2.2808695026320005
],
[
0,
0,
10.971410860178... | [
[
3.791138,
0,
2.3214025084129493e-16
],
[
-2.3244065670112575e-16,
3.796044,
2.3244065670112575e-16
],
[
0,
0,
13.325638
]
] | [
92,
92,
92,
28,
28,
28,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.801372 | 0 | 0 | 25 | 25 | [
"Ni",
"P",
"U"
] |
mp-1076454 | mp-1076454 | Sr2Ti2O5 | # generated using pymatgen
data_Sr2Ti2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.87524498
_cell_length_b 8.87524498
_cell_length_c 8.87524498
_cell_angle_alpha 142.88375711
_cell_angle_beta 142.69448788
_cell_angle_gamma 53.64204544
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Sr2Ti2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64938600
_cell_length_b 5.67717200
_cell_length_c 15.84089801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.2385142809499254,
0.5391672192128804,
0.7085528697140423
],
[
1.5452810403560664,
4.805154284393964,
4.540265515565458
],
[
0.24156334099219554,
3.3370905446391785,
0.6569597665744243
],
[
4.542231980313796,
2.007230958967666,
4.591858618705076
],
... | [
[
5.355625219120721,
0,
-1.798010211579968
],
[
-0.6095870556095311,
5.344321503606845,
-1.815740411148893
],
[
0,
0,
8.87524498
]
] | [
38,
38,
38,
38,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.258492 | 0 | 0.072571 | 46 | 46 | [
"O",
"Sr",
"Ti"
] |
mp-861735 | mp-861735 | AcMgTl2 | # generated using pymatgen
data_AcMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55786496
_cell_length_b 5.55786496
_cell_length_c 5.55786496
_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_AcMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86000800
_cell_length_b 7.86000800
_cell_length_c 7.86000800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2088348307755874,
2.2689888685490054,
5.55786496
],
[
0,
0,
0
],
[
4.8132522461633815,
3.403483302823509,
8.336797440000002
],
[
1.604417415387793,
1.1344944342745007,
2.778932479999999
]
] | [
[
4.813252246163382,
0,
2.7789324800000004
],
[
1.6044174153877933,
4.5379777370980126,
2.7789324800000004
],
[
0,
0,
5.55786496
]
] | [
89,
12,
81,
81
] | [
1,
1,
1
] | -0.254519 | 0 | 0 | 225 | 225 | [
"Ac",
"Mg",
"Tl"
] |
mp-1105703 | mp-1105703 | Ce2Si5Ir3 | # generated using pymatgen
data_Ce2Si5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19873794
_cell_length_b 8.19873794
_cell_length_c 8.19873794
_cell_angle_alpha 137.84942610
_cell_angle_beta 104.73369598
_cell_angle_gamma 90.24576896
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ce2Si5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89644000
_cell_length_b 10.01235600
_cell_length_c 11.56987200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.8854216457533575,
4.532600423246069,
3.7203320093451278
],
[
2.9726084020931274,
3.0384403788673753,
8.683884902316665
],
[
1.0494668562676217,
1.046120991791223,
5.475484291056291
],
[
6.808557689559264,
6.5249198103222215,
6.928738699016819
],
[
... | [
[
5.502019598039459,
0,
2.120326622283159
],
[
2.356004947787428,
7.571040802113445,
2.0851584274414265
],
[
0,
0,
8.198737940348524
]
] | [
58,
58,
58,
58,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.954205 | 0 | 0 | 72 | 72 | [
"Ce",
"Ir",
"Si"
] |
mp-979045 | mp-979045 | Tm2CuPd | # generated using pymatgen
data_Tm2CuPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86811058
_cell_length_b 4.86811058
_cell_length_c 4.86811058
_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_Tm2CuPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88454801
_cell_length_b 6.88454801
_cell_length_c 6.88454801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4053024769039324,
0.9936989110370218,
2.43405529
],
[
4.215907430711797,
2.981096733111067,
7.3021658700000005
],
[
2.8106049538078652,
1.987397822074045,
4.868110580000001
],
[
0,
0,
0
]
] | [
[
4.215907430711797,
0,
2.4340552900000003
],
[
1.4053024769039326,
3.974795644148089,
2.4340552900000003
],
[
0,
0,
4.86811058
]
] | [
69,
69,
29,
46
] | [
1,
1,
1
] | -0.621942 | 0 | 0 | 225 | 225 | [
"Cu",
"Pd",
"Tm"
] |
mp-764103 | mp-764103 | Mn6O7F5 | # generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72254598
_cell_length_b 4.72254598
_cell_length_c 9.11144300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 96.82714989
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26917053
_cell_length_b 7.06450727
_cell_length_c 9.11144300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.6677726977470355,
0.04860679365362242,
9.036884061931
],
[
4.6677726977470355,
0.04860679365362242,
6.148857308549999
],
[
-0.5583254988016266,
4.686340122834585,
3.0371476666666672
],
[
2.0689796592371748,
2.3548223749643933,
1.5090827468749994
],
... | [
[
4.72254598,
0,
2.8917254091166e-16
],
[
-0.5613901817754564,
4.689059777505538,
2.8917254091166e-16
],
[
0,
0,
9.111443
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.238241 | 0 | 0.051961 | 38 | 38 | [
"F",
"Mn",
"O"
] |
mp-4662 | mp-4662 | ScOF | # generated using pymatgen
data_ScOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93825800
_cell_length_b 5.33998400
_cell_length_c 5.81576340
_cell_angle_alpha 89.54622102
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc... | # generated using pymatgen
data_ScOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33998400
_cell_length_b 4.93825800
_cell_length_c 5.81576340
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.45377898
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc... | [
[
2.392423038486,
1.1667499106124108,
3.908995111428348
],
[
4.861552038486,
4.173066613929516,
4.856941884781026
],
[
2.5458349615139997,
4.173066613929516,
1.949060184781026
],
[
0.07670596151399993,
1.1667499106124108,
1.0011134114283482
],
[
3.... | [
[
4.938258,
0,
3.023810926531905e-16
],
[
-3.269694607407207e-16,
5.339816524541926,
0.042291896209374215
],
[
0,
0,
5.8157634
]
] | [
21,
21,
21,
21,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.078827 | 4.5752 | 0.047729 | 14 | 14 | [
"Sc",
"O",
"F"
] |
mp-1094229 | mp-1094229 | MgSn5 | # generated using pymatgen
data_MgSn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28715441
_cell_length_b 6.28715441
_cell_length_c 6.28715450
_cell_angle_alpha 56.33110706
_cell_angle_beta 56.33110706
_cell_angle_gamma 56.33110950
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgSn5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93533590
_cell_length_b 5.93533590
_cell_length_c 15.81360689
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.5493782490612604,
2.4441965349515415,
5.945179488718764
],
[
5.33824469877088,
4.888393069903083,
4.6605885946071695
],
[
1.1746312377443335,
0.8088824012768631,
4.093310379536588
],
[
0.6279074169806695,
1.6447291787273115,
0.9426158828303608
],
[... | [
[
5.232517177139481,
0,
2.801602238718765
],
[
1.8662393209830397,
4.888393069903083,
2.801602238718765
],
[
0,
0,
6.2871545
]
] | [
12,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | 0.021733 | 0 | 0.068517 | 155 | 155 | [
"Mg",
"Sn"
] |
mp-15669 | mp-15669 | Ti3Te4 | # generated using pymatgen
data_Ti3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45433552
_cell_length_b 7.45433552
_cell_length_c 7.08072973
_cell_angle_alpha 61.96240510
_cell_angle_beta 61.96240510
_cell_angle_gamma 29.64359380
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ti3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.41260201
_cell_length_b 3.81384000
_cell_length_c 7.08072973
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.09306035
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
2.1548292160464397,
4.360957923142427,
0.688820948864066
],
[
0.6513793833197287,
1.826404077408676,
2.4615798781013107
],
[
1.4958983964248656,
5.933562598650497,
-1.8012960062884866
],
[
1.3103102029413034,
0.2537994019006057,
... | [
[
3.686938823846299,
0,
-0.9756319341003832
],
[
-0.88073022448013,
6.187362000551104,
-3.3283027589342407
],
[
0,
0,
7.45433552
]
] | [
22,
22,
22,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.959549 | 0 | 0 | 12 | 12 | [
"Ti",
"Te"
] |
mvc-15849 | mvc-15849 | CaVF6 | # generated using pymatgen
data_CaVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79080993
_cell_length_b 5.79080993
_cell_length_c 5.79081035
_cell_angle_alpha 57.94224536
_cell_angle_beta 57.94224536
_cell_angle_gamma 57.94223746
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CaVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60977445
_cell_length_b 5.60977445
_cell_length_c 14.40113253
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.304747969195064,
2.301662136062731,
5.612605132641456
],
[
0,
0,
0
],
[
5.415977229902001,
3.1512608703747507,
5.528782713197615
],
[
2.5642726848728143,
3.9873304346509943,
4.272324997984587
],
[
2.8717705039930856,
3.580681975099976,
... | [
[
4.907789604432138,
0,
2.7171999576414563
],
[
1.70170633395799,
4.603324272125463,
2.7171999576414563
],
[
0,
0,
5.79081035
]
] | [
20,
23,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.463175 | 0 | 0.000614 | 148 | 148 | [
"Ca",
"F",
"V"
] |
mp-21903 | mp-21903 | KEuGeS4 | # generated using pymatgen
data_KEuGeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67436600
_cell_length_b 6.77724200
_cell_length_c 8.90593393
_cell_angle_alpha 72.27449403
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KEuGeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77724200
_cell_length_b 6.67436600
_cell_length_c 8.90593393
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.72550597
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2275565384499996,
4.952446186175799,
3.439313159627461
],
[
6.56473953845,
1.5030533154656938,
3.4032411855965274
],
[
3.0650424007159995,
4.724173268298255,
-1.0188134923092333
],
[
6.402225400716,
1.731326233343239,
7.861367837533223
],
[
3.3... | [
[
6.674366,
0,
4.0868704791189616e-16
],
[
-3.9528534007912946e-16,
6.455499501641494,
-2.063379584776011
],
[
0,
0,
8.90593393
]
] | [
19,
19,
63,
63,
32,
32,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.365281 | 0 | 0.026373 | 4 | 4 | [
"Eu",
"Ge",
"K",
"S"
] |
mp-1104762 | mp-1104762 | CeSbPt5 | # generated using pymatgen
data_CeSbPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38833274
_cell_length_b 5.38833274
_cell_length_c 10.93284806
_cell_angle_alpha 75.59521221
_cell_angle_beta 75.59521221
_cell_angle_gamma 60.25488007
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeSbPt5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32085801
_cell_length_b 5.40907800
_cell_length_c 10.93284806
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.71587394
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.2311184712835828,
2.313055532714529,
10.250404682735198
],
[
2.612485739250036,
0,
4.801740303054364
],
[
-0.9536869889076809,
4.152883033990992,
1.6679464941206412
],
[
3.415923931474848,
0.4732280314380645,
7.9126428203178145
],
[
0.653615088... | [
[
5.224971478500072,
0,
-1.3167394449232093
],
[
-2.762734535932905,
4.626111065429058,
-0.022891291670273515
],
[
0,
0,
10.920220051031938
]
] | [
58,
58,
51,
51,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | -0.680958 | 0 | 0.041814 | 12 | 12 | [
"Ce",
"Pt",
"Sb"
] |
mp-1105008 | mp-1105008 | Tm(Mo3Se4)2 | # generated using pymatgen
data_Tm(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76071261
_cell_length_b 6.76071261
_cell_length_c 6.76071237
_cell_angle_alpha 89.38552245
_cell_angle_beta 89.38552245
_cell_angle_gamma 89.38551604
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Tm(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.50968418
_cell_length_b 9.50968418
_cell_length_c 11.83481398
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
0
],
[
2.8745233703962128,
1.574221780437757,
3.8237578217833494
],
[
1.6143767348451765,
3.7757933326919195,
2.915365487286279
],
[
3.806329561007322,
2.8576578427550174,
1.6455491109405314
],
[
3.957532676649127,
5.185721452789325,
... | [
[
6.760323811041504,
0,
0.07250493002745458
],
[
0.07173223600383594,
6.759943233227082,
0.07250493002745458
],
[
0,
0,
6.76071237
]
] | [
69,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.937637 | 0 | 0.062822 | 148 | 148 | [
"Mo",
"Se",
"Tm"
] |
mp-1185807 | mp-1185807 | Mg5Ag | # generated using pymatgen
data_Mg5Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90238316
_cell_length_b 5.90238316
_cell_length_c 5.90238344
_cell_angle_alpha 54.59061664
_cell_angle_beta 54.59061664
_cell_angle_gamma 54.59061855
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_Mg5Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41339198
_cell_length_b 5.41339198
_cell_length_c 15.02094254
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8012777100210884,
2.952341805337146,
2.4824561171169734
],
[
4.938411900214819,
4.475231891335314,
4.12014979477186
],
[
0.600549525304638,
1.522890085998168,
0.8447624394620862
],
[
1.0900826615072823,
0.7419084181774598,
3.7899624679036177
],
[
... | [
[
4.810636555971538,
0,
2.482456117116973
],
[
1.7648012897845033,
4.475231891335314,
2.482456117116973
],
[
0,
0,
5.90238344
]
] | [
12,
12,
12,
12,
12,
47
] | [
1,
1,
1
] | -0.070719 | 0 | 0.030162 | 155 | 155 | [
"Ag",
"Mg"
] |
mp-1186595 | mp-1186595 | PmHoCu2 | # generated using pymatgen
data_PmHoCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95851276
_cell_length_b 4.95851276
_cell_length_c 4.95851276
_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_PmHoCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01239599
_cell_length_b 7.01239599
_cell_length_c 7.01239599
_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
],
[
2.8627986767661926,
2.0243043575132513,
4.958512759999998
],
[
1.4313993383830965,
1.012152178756625,
2.479256379999999
],
[
4.29419801514929,
3.0364565362698763,
7.437769139999998
]
] | [
[
4.2941980151492904,
0,
2.479256379999999
],
[
1.431399338383096,
4.048608715026502,
2.479256379999999
],
[
0,
0,
4.958512759999999
]
] | [
61,
67,
29,
29
] | [
1,
1,
1
] | -0.205502 | 0 | 0.002357 | 225 | 225 | [
"Cu",
"Ho",
"Pm"
] |
mp-995192 | mp-995192 | RbBaSiHO4 | # generated using pymatgen
data_RbBaSiHO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24781700
_cell_length_b 5.98007200
_cell_length_c 6.05275692
_cell_angle_alpha 61.90531626
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_RbBaSiHO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98007200
_cell_length_b 8.24781700
_cell_length_c 6.05275692
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.09468374
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.9718571718408193,
1.5486444248331623,
6.345911638885
],
[
0.15778983050657533,
3.7909195709782044,
2.2220031388850012
],
[
3.063084220589745,
5.288042542815782,
4.27022477358
],
[
0.06656278175764978,
0.0515214529955833,
0.14631627358000074
],
[
... | [
[
5.980071999999999,
0,
3.6617380167353547e-16
],
[
-2.8504249976526035,
5.339563995811366,
3.706244694047496e-16
],
[
0,
0,
8.247817
]
] | [
37,
37,
56,
56,
14,
14,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.694057 | 3.9078 | 0.017913 | 4 | 4 | [
"Ba",
"H",
"O",
"Rb",
"Si"
] |
mp-558258 | mp-558258 | Eu2I2O | # generated using pymatgen
data_Eu2I2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13365084
_cell_length_b 8.13365084
_cell_length_c 8.13365084
_cell_angle_alpha 133.36591345
_cell_angle_beta 125.29835474
_cell_angle_gamma 74.66338955
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Eu2I2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43890200
_cell_length_b 7.47381000
_cell_length_c 12.93475199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.08846717441307272,
2.704583711000298,
-0.20525040023093075
],
[
2.0732258230574985,
1.5443189814996294,
4.810037517128512
],
[
2.359785466239767,
4.926905861780024,
-2.6587737202602777
],
[
4.521478463710339,
3.7666411322793554,
2.3565141970991634
]... | [
[
5.913028379192828,
0,
-2.548637735817261
],
[
-1.4800170898955627,
6.4712248432796535,
-3.4337493073145047
],
[
0,
0,
8.13365084
]
] | [
63,
63,
63,
63,
53,
53,
53,
53,
8,
8
] | [
1,
1,
1
] | -2.393331 | 0.0114 | 0 | 72 | 72 | [
"Eu",
"I",
"O"
] |
mp-1251148 | mp-1251148 | AlF3 | # generated using pymatgen
data_AlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.46442348
_cell_length_b 3.63785442
_cell_length_c 5.90074896
_cell_angle_alpha 90.61115663
_cell_angle_beta 149.76315030
_cell_angle_gamma 88.85936181
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | # generated using pymatgen
data_AlF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28163536
_cell_length_b 3.63785442
_cell_length_c 5.90074896
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.52701617
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | [
[
1.1689225272869952,
2.6451162514188806,
4.343318083930555
],
[
1.1953909726078193,
3.9569055239008746,
7.704042758526468
],
[
1.1317740956557356,
0.9206940661328579,
4.891970264924101
],
[
1.1827208710827073,
3.3070195265624482,
6.021592647007298
],
... | [
[
3.6376474673498738,
0,
0.03880314931275043
],
[
0.10119225949099522,
4.764979304179451,
2.2760501794026533
],
[
0,
0,
5.90074896
]
] | [
13,
13,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.834219 | 7.4507 | 0.036151 | 10 | 10 | [
"Al",
"F"
] |
mp-1222144 | mp-1222144 | Mg2AgPd | # generated using pymatgen
data_Mg2AgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26851300
_cell_length_b 3.26851300
_cell_length_c 6.53561400
_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_Mg2AgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26851300
_cell_length_b 3.26851300
_cell_length_c 6.53561400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6342565,
1.6342565,
1.7186834848080002
],
[
1.6342565,
1.6342565,
4.816930515192
],
[
0,
0,
0
],
[
0,
0,
3.267807
]
] | [
[
3.268513,
0,
2.0013869917107563e-16
],
[
-2.0013869917107563e-16,
3.268513,
2.0013869917107563e-16
],
[
0,
0,
6.535614
]
] | [
12,
12,
47,
46
] | [
1,
1,
1
] | -0.498274 | 0 | 0 | 123 | 123 | [
"Ag",
"Mg",
"Pd"
] |
mp-1223554 | mp-1223554 | KAlNiF6 | # generated using pymatgen
data_KAlNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12141758
_cell_length_b 7.12141758
_cell_length_c 7.12141758
_cell_angle_alpha 120.28232950
_cell_angle_beta 119.82624883
_cell_angle_gamma 89.90644866
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KAlNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09100600
_cell_length_b 7.14011200
_cell_length_c 10.07942399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
7.14975592381965,
5.139651616913055,
8.909748116287693
],
[
1.054793773818942,
0.6867127878370632,
5.284021439829059
],
[
1.0274208203001451,
2.9131822023750593,
8.892412497277103
],
[
4.102274848819296,
2.9131822023750593,
3.536175988614688
],
[
... | [
[
6.1497080570383025,
0,
3.5303621404499212
],
[
2.0548416406002894,
5.826364404750119,
3.541989836779455
],
[
0,
0,
7.1214175788873755
]
] | [
19,
19,
13,
13,
28,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.20919 | 5.4566 | 0 | 74 | 74 | [
"Al",
"F",
"K",
"Ni"
] |
mp-1071876 | mp-1071876 | CaAgBi | # generated using pymatgen
data_CaAgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91725410
_cell_length_b 4.91725410
_cell_length_c 8.05803400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000139
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaAgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91725410
_cell_length_b 4.91725410
_cell_length_c 8.05803400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
4.029017
],
[
0,
0,
0
],
[
2.458626998344632,
1.419488999095475,
6.0435255
],
[
-9.96138504893598e-16,
2.8389779981909506,
2.0145085000000003
],
[
2.458626998344632,
1.419488999095475,
2.0145085000000007
],
[
-9.961385048935... | [
[
4.917253996689265,
0,
1.392944689392901e-15
],
[
-2.458626998344634,
4.258466997286425,
3.0109497470795996e-16
],
[
0,
0,
8.058034
]
] | [
20,
20,
47,
47,
83,
83
] | [
1,
1,
1
] | -0.513089 | 0 | 0.045637 | 194 | 194 | [
"Ag",
"Bi",
"Ca"
] |
mp-1187263 | mp-1187263 | Tb2PdRu | # generated using pymatgen
data_Tb2PdRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90417444
_cell_length_b 4.90417444
_cell_length_c 4.90417444
_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_Tb2PdRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93555001
_cell_length_b 6.93555001
_cell_length_c 6.93555001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.247139649630325,
3.0031812468998593,
7.356261660000001
],
[
1.4157132165434414,
1.0010604156332856,
2.45208722
],
[
2.8314264330868832,
2.0021208312665726,
4.90417444
],
[
0,
0,
0
]
] | [
[
4.247139649630324,
0,
2.45208722
],
[
1.4157132165434425,
4.004241662533146,
2.45208722
],
[
0,
0,
4.904174440000001
]
] | [
65,
65,
46,
44
] | [
1,
1,
1
] | -0.623081 | 0 | 0 | 225 | 225 | [
"Pd",
"Ru",
"Tb"
] |
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