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-627 | mp-627 | NpSe | # generated using pymatgen
data_NpSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10685780
_cell_length_b 4.10685780
_cell_length_c 4.10685780
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np... | # generated using pymatgen
data_NpSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80797400
_cell_length_b 5.80797400
_cell_length_c 5.80797400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np... | [
[
0,
0,
0
],
[
2.3710954563535145,
1.6766176760281821,
4.106857800000001
]
] | [
[
3.5566431845302713,
0,
2.0534289000000006
],
[
1.1855477281767572,
3.353235352056363,
2.0534289000000006
],
[
0,
0,
4.1068578
]
] | [
93,
34
] | [
1,
1,
1
] | -1.298973 | 0 | 0 | 225 | 225 | [
"Np",
"Se"
] |
mp-1217249 | mp-1217249 | UCu2(SiNi4)2 | # generated using pymatgen
data_UCu2(SiNi4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13816702
_cell_length_b 6.30248365
_cell_length_c 6.19360775
_cell_angle_alpha 81.26781474
_cell_angle_beta 49.94780974
_cell_angle_gamma 48.78437552
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_UCu2(SiNi4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86874000
_cell_length_b 11.39028000
_cell_length_c 11.62671800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
0,
0,
0
],
[
3.368164248887073,
2.8475700004445863,
1.4104337938175444
],
[
1.1227214146102653,
2.8475700004445863,
0.4701445960070192
],
[
2.245442834276808,
1.686537620581103e-17,
4.091531022346524
],
[
0,
0,
3.1512418245359983
],
[... | [
[
4.490885668553616,
0,
1.8805783956210518
],
[
2.2454428292205306,
5.695140000889173,
0.9402891920140369
],
[
0,
0,
6.302483649071997
]
] | [
92,
29,
29,
14,
14,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.270196 | 0 | 0.073318 | 69 | 69 | [
"Cu",
"Ni",
"Si",
"U"
] |
mp-1080147 | mp-1080147 | Ni3Sn | # generated using pymatgen
data_Ni3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24566100
_cell_length_b 4.56261100
_cell_length_c 5.31332900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | # generated using pymatgen
data_Ni3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24566100
_cell_length_b 4.56261100
_cell_length_c 5.31332900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
2.1228305,
0.750677262608,
3.9684244768490005
],
[
2.1228305,
0.750677262608,
1.3449045231510002
],
[
-2.33413622502946e-16,
3.811933737392,
4.001569023151
],
[
-2.33413622502946e-16,
3.811933737392,
1.3117599768490003
],
[
-8.600665285480474e-17... | [
[
4.245661,
0,
2.5997175769573753e-16
],
[
-2.7937934784522524e-16,
4.562611,
2.7937934784522524e-16
],
[
0,
0,
5.313329
]
] | [
28,
28,
28,
28,
28,
28,
50,
50
] | [
1,
1,
1
] | -0.176324 | 0 | 0.00888 | 59 | 59 | [
"Ni",
"Sn"
] |
mp-1183501 | mp-1183501 | Ca3Cd | # generated using pymatgen
data_Ca3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15970800
_cell_length_b 5.15970800
_cell_length_c 5.15970800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Ca3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15970800
_cell_length_b 5.15970800
_cell_length_c 5.15970800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
-1.579704971683748e-16,
2.579854,
2.579854
],
[
2.579854,
0,
2.579854
],
[
2.579854,
2.579854,
3.159409943367496e-16
],
[
0,
0,
0
]
] | [
[
5.159708,
0,
3.159409943367496e-16
],
[
-3.159409943367496e-16,
5.159708,
3.159409943367496e-16
],
[
0,
0,
5.159708
]
] | [
20,
20,
20,
48
] | [
1,
1,
1
] | -0.123384 | 0 | 0.056828 | 221 | 221 | [
"Ca",
"Cd"
] |
mp-675006 | mp-675006 | FeOF | # generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78896300
_cell_length_b 4.78896300
_cell_length_c 6.02034800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.99897108
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | # generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78896300
_cell_length_b 4.78896300
_cell_length_c 6.02034800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe... | [
[
2.196059070704189,
2.592950493190898,
4.515261000000001
],
[
2.592989929693247,
2.1960125060369022,
1.5050870000000003
],
[
4.590514185036961,
4.590431749131812,
6.020348000000001
],
[
0.19853481536047635,
0.1985312500959874,
3.010174
],
[
0.8613... | [
[
4.788963,
0,
2.932394104592553e-16
],
[
0.0000860003974366061,
4.788962999227801,
2.932394104592553e-16
],
[
0,
0,
6.020348
]
] | [
26,
26,
26,
26,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.09479 | 0 | 0.026326 | 92 | 92 | [
"F",
"Fe",
"O"
] |
mp-978992 | mp-978992 | SnH4 | # generated using pymatgen
data_SnH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05011200
_cell_length_b 4.64418000
_cell_length_c 6.21304130
_cell_angle_alpha 87.46642823
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn... | # generated using pymatgen
data_SnH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64418000
_cell_length_b 4.05011200
_cell_length_c 6.21304130
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.53357177
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn... | [
[
3.0375840000000003,
3.5281170155264587,
3.399288290707014
],
[
1.012528,
1.1115232605893373,
2.608458146609703
],
[
3.0375840000000003,
2.920737067339864,
-0.06918155416085502
],
[
3.0375840000000003,
2.9540960809251366,
0.6827233377318523
],
[
1... | [
[
4.050112,
0,
2.4799783484941427e-16
],
[
-2.840960306670176e-16,
4.639640276115796,
-0.2052948626832834
],
[
0,
0,
6.2130413
]
] | [
50,
50,
1,
1,
1,
1,
1,
1,
1,
1
] | [
1,
1,
1
] | 0.056203 | 0 | 0.056203 | 11 | 11 | [
"Sn",
"H"
] |
mp-1213688 | mp-1213688 | CsCaI3 | # generated using pymatgen
data_CsCaI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60430000
_cell_length_b 8.94568500
_cell_length_c 12.32157700
_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_CsCaI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60430000
_cell_length_b 8.94568500
_cell_length_c 12.32157700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.19253842109999977,
3.8889308029949996,
3.0803942500000003
],
[
8.4117615789,
5.056754197005,
9.24118275
],
[
4.4946884211,
0.5839116970049999,
9.24118275
],
[
4.109611578899999,
8.361773302995,
3.0803942500000008
],
[
0,
0,
0
],
[
... | [
[
8.6043,
0,
5.268614226951786e-16
],
[
-5.477652250715244e-16,
8.945685,
5.477652250715244e-16
],
[
0,
0,
12.321577
]
] | [
55,
55,
55,
55,
20,
20,
20,
20,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.833279 | 3.9934 | 0.01024 | 62 | 62 | [
"Ca",
"Cs",
"I"
] |
mp-643084 | mp-643084 | Gd2O3 | # generated using pymatgen
data_Gd2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44239038
_cell_length_b 7.44239038
_cell_length_c 8.82555260
_cell_angle_alpha 79.54280528
_cell_angle_beta 79.54280528
_cell_angle_gamma 27.84278281
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_Gd2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.44756600
_cell_length_b 3.58113600
_cell_length_c 8.82555260
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.77738024
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7905679996955122,
6.6579078436877746,
0.37361271426340587
],
[
-2.3593612485713586e-15,
4.37395735512629,
6.784305676062145
],
[
1.7905679996955133,
2.722406420822238,
0.6904464330479371
],
[
-3.1702610319249356e-15,
5.183624076506914,
3.50390042020296... | [
[
3.5811359993910297,
0,
2.192813369482791e-16
],
[
-1.790567999695518,
7.0963637759485305,
-1.3508004908899187
],
[
0,
0,
8.8255526
]
] | [
64,
64,
64,
64,
64,
64,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.85514 | 2.8556 | 0.040271 | 12 | 12 | [
"Gd",
"O"
] |
mp-34293 | mp-34293 | CsTaN2 | # generated using pymatgen
data_CsTaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29363001
_cell_length_b 6.29363001
_cell_length_c 6.29363001
_cell_angle_alpha 120.08739971
_cell_angle_beta 120.08739971
_cell_angle_gamma 89.84868580
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsTaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28531400
_cell_length_b 6.28531400
_cell_length_c 8.91228201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.8184053988638054,
2.568224565039572,
3.155125516621994
],
[
0.004789628302756754,
3.8523368475593585,
0.008310511489319257
],
[
0,
0,
0
],
[
3.6320211694248528,
1.2841122825197857,
0.008310511754669665
],
[
3.8717695152424563,
3.21028070629... | [
[
5.445636939985901,
0,
-3.1385044931126553
],
[
-1.8088261422582916,
5.136449130079145,
-3.1385044936433553
],
[
0,
0,
6.29363001
]
] | [
55,
55,
73,
73,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.090536 | 2.2255 | 0 | 122 | 122 | [
"Cs",
"Ta",
"N"
] |
mp-569147 | mp-569147 | UP2 | # generated using pymatgen
data_UP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60555732
_cell_length_b 8.60555732
_cell_length_c 8.60555732
_cell_angle_alpha 143.65434126
_cell_angle_beta 143.65434126
_cell_angle_gamma 52.34448750
_symmetry_Int_Tables_number 1
_chemical_formula_structural U... | # generated using pymatgen
data_UP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36787800
_cell_length_b 5.36787800
_cell_length_c 15.44649600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UP... | [
[
4.532543856965695,
5.050344876586291,
5.202318189613173
],
[
2.3141485094156398,
2.578518473732119,
-1.5557690472045016
],
[
0.7214201716004423,
3.645221153852351,
2.1977238913640567
],
[
3.5462621211971883,
1.1100041859323049,
2.197723891536195
],
[... | [
[
5.100128563644451,
0,
-1.6741573583739946
],
[
-0.549555335549041,
5.070433935840091,
-1.6741573587182725
],
[
0,
0,
8.60555732
]
] | [
92,
92,
92,
92,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.80029 | 0 | 0 | 107 | 107 | [
"P",
"U"
] |
mp-1112606 | mp-1112606 | Cs3BiF6 | # generated using pymatgen
data_Cs3BiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22178479
_cell_length_b 7.22178479
_cell_length_c 7.22178479
_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_Cs3BiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.21314599
_cell_length_b 10.21314599
_cell_length_c 10.21314599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.084749696268022,
1.4741406473077117,
3.610892394999999
],
[
6.254249088804068,
4.42242194192314,
10.832677185
],
[
4.169499392536045,
2.948281294615426,
7.221784789999999
],
[
0,
0,
0
],
[
3.0148899597537477,
4.5811456137000555,
5.22194... | [
[
6.254249088804068,
0,
3.610892394999999
],
[
2.0847496962680223,
5.896562589230855,
3.6108923950000005
],
[
0,
0,
7.221784789999999
]
] | [
55,
55,
55,
83,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.885717 | 4.6185 | 0 | 225 | 225 | [
"Bi",
"Cs",
"F"
] |
mp-1186430 | mp-1186430 | PaZnTc2 | # generated using pymatgen
data_PaZnTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58972971
_cell_length_b 4.58972971
_cell_length_c 4.58972971
_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_PaZnTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49085800
_cell_length_b 6.49085800
_cell_length_c 6.49085800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.9748225253641847,
2.8106239616980533,
6.884594564999999
],
[
1.3249408417880615,
0.9368746538993507,
2.294864854999999
],
[
2.649892283102858,
1.8737455603000857,
4.589729709999999
],
[
0,
0,
0
]
] | [
[
3.974822525364185,
0,
2.2948648549999997
],
[
1.324940841788061,
3.7474986155974044,
2.2948648549999997
],
[
0,
0,
4.58972971
]
] | [
91,
30,
43,
43
] | [
1,
1,
1
] | -0.097951 | 0 | 0 | 225 | 225 | [
"Pa",
"Tc",
"Zn"
] |
mp-1120716 | mp-1120716 | CdHg3Te4 | # generated using pymatgen
data_CdHg3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66142600
_cell_length_b 6.66142600
_cell_length_c 6.66142600
_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_CdHg3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66142600
_cell_length_b 6.66142600
_cell_length_c 6.66142600
_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
],
[
-2.039473507164239e-16,
3.330713,
3.330713
],
[
3.330713,
0,
3.330713
],
[
3.330713,
3.330713,
4.078947014328478e-16
],
[
1.661306352992,
1.661306352992,
1.661306352992
],
[
5.000119647008,
5.000119647008,
1.6... | [
[
6.661426,
0,
4.078947014328478e-16
],
[
-4.078947014328478e-16,
6.661426,
4.078947014328478e-16
],
[
0,
0,
6.661426
]
] | [
48,
80,
80,
80,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.44802 | 0 | 0.003901 | 215 | 215 | [
"Cd",
"Hg",
"Te"
] |
mp-1209893 | mp-1209893 | NbSBr | # generated using pymatgen
data_NbSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34942747
_cell_length_b 7.34942747
_cell_length_c 7.34942747
_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_NbSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.39366000
_cell_length_b 10.39366000
_cell_length_c 10.39366000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7147255847103846,
3.894339756362089,
7.349427469999998
],
[
4.243198171388058,
0.31853953219394354,
7.349427469999998
],
[
5.507434464726893,
3.8943397563620876,
9.539148962835412
],
[
5.507434464726893,
3.8943397563620876,
5.159705977164582
],
[
... | [
[
6.364790892291196,
0,
3.674713734999999
],
[
2.1215969640970638,
6.000782401031308,
3.6747137349999988
],
[
0,
0,
7.349427469999999
]
] | [
41,
41,
41,
41,
16,
16,
16,
16,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.368836 | 0 | 0.025867 | 216 | 216 | [
"Br",
"Nb",
"S"
] |
mp-1029256 | mp-1029256 | Te4MoW | # generated using pymatgen
data_Te4MoW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56002827
_cell_length_b 3.56002827
_cell_length_c 40.10416400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000505
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Te4MoW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56002827
_cell_length_b 3.56002827
_cell_length_c 40.10416400
_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,
26.985209663992
],
[
0,
0,
11.918636707488
],
[
1.780013999130232,
1.0276916661517363,
38.1470807968
],
[
1.780013999130232,
1.0276916661517363,
23.078943777899998
],
[
1.780013999130232,
1.0276916661517363,
34.527038329175994
],
... | [
[
3.560027998260463,
0,
1.0084738550430263e-15
],
[
-1.780013999130232,
3.08307499845521,
2.1798886128647947e-16
],
[
0,
0,
40.104164
]
] | [
52,
52,
52,
52,
52,
52,
52,
52,
42,
42,
74,
74
] | [
1,
1,
1
] | -0.459301 | 1.0368 | 0.012656 | 156 | 156 | [
"Mo",
"Te",
"W"
] |
mp-333 | mp-333 | HfFe2 | # generated using pymatgen
data_HfFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94577777
_cell_length_b 4.94577777
_cell_length_c 4.94577777
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | # generated using pymatgen
data_HfFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99438600
_cell_length_b 6.99438600
_cell_length_c 6.99438600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | [
[
2.855446126861567,
2.0191053196166764,
4.94577777
],
[
1.4277230634307836,
1.0095526598083384,
2.4728888850000006
],
[
4.997030722007742,
3.533434309329185,
6.1822222125
],
[
4.997030722007743,
3.5334343093291842,
8.6551110975
],
[
4.283169190292... | [
[
4.283169190292352,
0,
2.472888885
],
[
1.4277230634307827,
4.038210639233354,
2.4728888850000006
],
[
0,
0,
4.94577777
]
] | [
72,
72,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.345672 | 0 | 0 | 227 | 227 | [
"Hf",
"Fe"
] |
mp-862939 | mp-862939 | PmMgCd2 | # generated using pymatgen
data_PmMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18090209
_cell_length_b 5.18090209
_cell_length_c 5.18090209
_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_PmMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32690200
_cell_length_b 7.32690200
_cell_length_c 7.32690200
_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
],
[
2.9911952163065942,
2.115094421303155,
5.180902089999998
],
[
1.495597608153297,
1.057547210651577,
2.590451044999998
],
[
4.486792824459891,
3.1726416319547326,
7.771353134999998
]
] | [
[
4.486792824459892,
0,
2.590451044999999
],
[
1.4955976081532965,
4.23018884260631,
2.590451044999999
],
[
0,
0,
5.180902089999999
]
] | [
61,
12,
48,
48
] | [
1,
1,
1
] | -0.333701 | 0 | 0 | 225 | 225 | [
"Cd",
"Mg",
"Pm"
] |
mp-8058 | mp-8058 | YAsO4 | # generated using pymatgen
data_YAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98800170
_cell_length_b 5.98800170
_cell_length_c 5.98800170
_cell_angle_alpha 106.44665194
_cell_angle_beta 106.44665194
_cell_angle_gamma 115.70610343
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17000400
_cell_length_b 7.17000400
_cell_length_c 6.37234200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
-0.970699740967498,
3.5723069677820303,
1.298663046224155
],
[
1.267198579179397,
2.3815379785213535,
-1.6953378037917597
],
[
3.5050968993262916,
1.1907689892606768,
1.2986630461923259
],
[
0,
0,
0
],
[
-0.13222363504440607,
1.70556223869785... | [
[
5.742995219473187,
0,
-1.695337803823589
],
[
-3.208598061114393,
4.763075957042707,
-1.6953378037599303
],
[
0,
0,
5.9880017
]
] | [
39,
39,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.829574 | 3.681 | 0 | 141 | 141 | [
"As",
"O",
"Y"
] |
mp-505296 | mp-505296 | Ce2MgSi2 | # generated using pymatgen
data_Ce2MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29598800
_cell_length_b 7.29598800
_cell_length_c 4.31185900
_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_Ce2MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29598800
_cell_length_b 7.29598800
_cell_length_c 4.31185900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.1559294999999996,
4.955675817204,
1.3076818172040008
],
[
2.1559295000000005,
1.3076818172040003,
2.340312182796001
],
[
2.1559295,
5.988306182796,
4.955675817204001
],
[
2.1559295,
2.3403121827960005,
5.988306182796001
],
[
0,
0,
0
]... | [
[
4.311859,
0,
2.6402521613623536e-16
],
[
-4.46750417540875e-16,
7.295988,
4.46750417540875e-16
],
[
0,
0,
7.295988
]
] | [
58,
58,
58,
58,
12,
12,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.561039 | 0 | 0 | 127 | 127 | [
"Ce",
"Mg",
"Si"
] |
mp-1095170 | mp-1095170 | Sr2FeOsO6 | # generated using pymatgen
data_Sr2FeOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61376740
_cell_length_b 8.00638500
_cell_length_c 5.61376528
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.99999278
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sr2FeOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96150466
_cell_length_b 7.96150466
_cell_length_c 7.96150466
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.806800200885927,
5.613692301051314,
6.00477273723
],
[
5.613689160950973,
2.8068152748166173,
2.001572230845001
],
[
2.806800200885927,
5.613692301051314,
2.001572230845001
],
[
5.613689160950973,
2.8068152748166177,
6.00477273723
],
[
2.807771... | [
[
5.6137673999999995,
0,
3.4374411387838794e-16
],
[
7.07406123917587e-7,
5.613765279999955,
3.4374398406582723e-16
],
[
0,
0,
8.006385
]
] | [
38,
38,
38,
38,
26,
26,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.332701 | 0 | 0 | 225 | 225 | [
"Fe",
"O",
"Os",
"Sr"
] |
mp-548149 | mp-548149 | Sr2MnSbO6 | # generated using pymatgen
data_Sr2MnSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61537000
_cell_length_b 5.69244745
_cell_length_c 5.61537000
_cell_angle_alpha 119.55309222
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.55309222
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr2MnSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01351627
_cell_length_b 8.01351627
_cell_length_c 8.01351627
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.4551960780452364,
0.017854403177351614,
-1.3622701942618123
],
[
-0.7724026620312088,
2.3306009287410476,
-1.3622701942618118
],
[
2.510392225591069,
3.5034270703057557,
-1.2649219186396967
],
[
0.8557547421167065,
1.1942653018566833,
1.509282183459638... | [
[
4.884804893087975,
0,
-2.769668101661962
],
[
-1.5703925870649142,
4.625493051127392,
-2.769668101661962
],
[
0,
0,
5.6924474499999995
]
] | [
38,
38,
25,
51,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.562277 | 0 | 0.0255 | 225 | 225 | [
"Mn",
"O",
"Sb",
"Sr"
] |
mp-1185870 | mp-1185870 | MgGePd2 | # generated using pymatgen
data_MgGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46213087
_cell_length_b 4.46213087
_cell_length_c 4.46213087
_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_MgGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31040599
_cell_length_b 6.31040599
_cell_length_c 6.31040599
_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
],
[
2.57621245895384,
1.8216572995035298,
4.46213087
],
[
1.2881062294769197,
0.9108286497517654,
2.231065435000001
],
[
3.864318688430759,
2.732485949255295,
6.693196305000002
]
] | [
[
3.8643186884307585,
0,
2.2310654350000005
],
[
1.2881062294769197,
3.6433145990070597,
2.2310654350000005
],
[
0,
0,
4.46213087
]
] | [
12,
32,
46,
46
] | [
1,
1,
1
] | -0.583783 | 0 | 0.017713 | 225 | 225 | [
"Ge",
"Mg",
"Pd"
] |
mp-12323 | mp-12323 | NaSm2IrO6 | # generated using pymatgen
data_NaSm2IrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93747600
_cell_length_b 5.50502400
_cell_length_c 9.59390285
_cell_angle_alpha 56.25371218
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NaSm2IrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50502400
_cell_length_b 5.93747600
_cell_length_c 9.59390285
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.74628782
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
2.7518465012431115,
2.968738,
3.9291327042243775
],
[
0,
0,
0
],
[
2.6239461795583336,
5.4936793563799995,
1.9778757591583722
],
[
0.12790032168477722,
2.5249413563800003,
1.9512569450660064
],
[
5.375792680801445,
3.4125346436200004,
5.9... | [
[
5.503693002486223,
0,
-0.12104782096417789
],
[
-3.6356554892071154e-16,
5.937476,
3.6356554892071154e-16
],
[
0,
0,
7.9793132294129325
]
] | [
11,
11,
62,
62,
62,
62,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.660094 | 0 | 0.008738 | 14 | 14 | [
"Ir",
"Na",
"O",
"Sm"
] |
mp-1219752 | mp-1219752 | PrNdCo10 | # generated using pymatgen
data_PrNdCo10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98259700
_cell_length_b 5.02319793
_cell_length_c 8.71486433
_cell_angle_alpha 89.99999830
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrNdCo10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98259700
_cell_length_b 5.02319793
_cell_length_c 8.71486433
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.5378246936087962e-16,
2.5114583154579586,
4.357432239516468
],
[
-3.075784723369454e-16,
5.023137651624837,
1.4903949481371073e-7
],
[
-3.0757416618665893e-16,
5.023067326853817,
2.9005858737199683
],
[
-1.5377324189597992e-16,
2.5113076195200583,
7.2... | [
[
3.982597,
0,
2.438637334171926e-16
],
[
-3.075821633229053e-16,
5.023197929999997,
1.4904128330911045e-7
],
[
0,
0,
8.71486433
]
] | [
59,
60,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.023902 | 0 | 0.025692 | 47 | 47 | [
"Co",
"Nd",
"Pr"
] |
mp-7558 | mp-7558 | TaGe2 | # generated using pymatgen
data_TaGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00923992
_cell_length_b 5.00923992
_cell_length_c 6.80766800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999893
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00923992
_cell_length_b 5.00923992
_cell_length_c 6.80766800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2523100002536642,
2.169064500492106,
3.4038340000000007
],
[
2.50462000050733,
8.997333070623713e-17,
1.1346136025560007
],
[
-1.252310000253665,
2.169064500492105,
5.673054397444
],
[
3.7748881261646323,
0.7126504797656821,
3.403834000000001
],
[
... | [
[
5.00924000101466,
0,
1.4190022036701379e-15
],
[
-2.5046200005073307,
4.338129000984211,
3.067274817094572e-16
],
[
0,
0,
6.807668
]
] | [
73,
73,
73,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.221976 | 0 | 0 | 180 | 180 | [
"Ta",
"Ge"
] |
mp-1226464 | mp-1226464 | CeZnSi | # generated using pymatgen
data_CeZnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19942995
_cell_length_b 4.19942995
_cell_length_c 4.11071500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999916
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeZnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19942995
_cell_length_b 4.19942995
_cell_length_c 4.11071500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
9.282525735236515e-16,
2.424542032597762,
-3.5545642063084524e-8
],
[
2.0553575,
1.2122710162988812,
2.0997149572271794
],
[
2.0553575,
0,
1.258543491739253e-16
]
] | [
[
4.110715,
0,
2.517086983478506e-16
],
[
1.3923788602854773e-15,
3.6368130488966433,
-2.099715028318463
],
[
0,
0,
4.19942995
]
] | [
58,
30,
14
] | [
1,
1,
1
] | -0.519509 | 0 | 0 | 187 | 187 | [
"Ce",
"Si",
"Zn"
] |
mp-753041 | mp-753041 | Li3MnF6 | # generated using pymatgen
data_Li3MnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21428800
_cell_length_b 5.12000000
_cell_length_c 9.16624005
_cell_angle_alpha 58.17981138
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li3MnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12000000
_cell_length_b 5.21428800
_cell_length_c 9.16624005
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.82018862
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5582631265945417,
2.607144,
7.699620294429274
],
[
2.4672094253927885,
0.19526465702400017,
5.755707688470737
],
[
-3.192830554516227e-16,
5.214288,
3.8969529491750614
],
[
0.09105370120175237,
2.8024086570239994,
5.840865555133596
],
[
5.02547... | [
[
5.116526253189083,
0,
-0.1885712078416961
],
[
-3.192830554516227e-16,
5.214288,
3.192830554516227e-16
],
[
0,
0,
7.793905898350122
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.002611 | 1.8922 | 0.029161 | 14 | 14 | [
"F",
"Li",
"Mn"
] |
mp-1575 | mp-1575 | CaC2 | # generated using pymatgen
data_CaC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91297813
_cell_length_b 3.91297813
_cell_length_c 7.45456745
_cell_angle_alpha 75.40707476
_cell_angle_beta 75.40707476
_cell_angle_gamma 64.24311311
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | # generated using pymatgen
data_CaC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62797399
_cell_length_b 4.16119600
_cell_length_c 7.45456745
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.30684231
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
1.9056611301178241,
2.860550182201253,
6.576799901716872
],
[
3.381495765243053,
0.6162613709919403,
2.849516176716873
],
[
4.131405499503157,
2.011537138592348,
5.603410533065609
],
[
1.8032852679844253,
0.48057532331702313,
7.550189270368136
],
[
... | [
[
3.786746582810329,
0,
0.9858743142168723
],
[
1.5004103125505488,
3.4768115531931936,
0.9858743142168723
],
[
0,
0,
7.45456745
]
] | [
20,
20,
6,
6,
6,
6
] | [
1,
1,
1
] | 0.013914 | 2.1928 | 0.013914 | 15 | 15 | [
"Ca",
"C"
] |
mp-753032 | mp-753032 | LiMn2F5 | # generated using pymatgen
data_LiMn2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73663164
_cell_length_b 6.73663164
_cell_length_c 5.49046767
_cell_angle_alpha 86.89265025
_cell_angle_beta 86.89265025
_cell_angle_gamma 45.53531936
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiMn2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.42344999
_cell_length_b 5.21408800
_cell_length_c 5.49046767
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.37022015
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4039076560668207,
2.9240773783101594e-17,
2.35940234897857
],
[
-0.06245541117137059,
2.7404860023817883,
3.2195051980884304
],
[
4.165447865631761,
0.2822700582453243,
-0.4047340377833191
],
[
1.5387393499186013,
3.0227560606271124,
0.5226653576706121... | [
[
4.807815312133641,
0,
-2.017826942042859
],
[
-0.12491082234274117,
5.480972004763577,
-0.29762124382313826
],
[
0,
0,
6.736631639999999
]
] | [
3,
3,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.968247 | 3.4529 | 0.049482 | 15 | 15 | [
"F",
"Li",
"Mn"
] |
mp-1207879 | mp-1207879 | UV5P3 | # generated using pymatgen
data_UV5P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31661300
_cell_length_b 7.51289700
_cell_length_c 10.25295098
_cell_angle_alpha 79.57992609
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UV5P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51289700
_cell_length_b 3.31661300
_cell_length_c 10.25295098
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.42007391
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4874597499999997,
1.4242732240494542,
7.746876425325875
],
[
0.8291532499999996,
5.964722314607992,
1.1472639489202012
],
[
2.4874597499999997,
3.4758869473220044,
0.30045891911991474
],
[
0.8291532499999994,
3.9131085913354418,
8.593681455126164
],
... | [
[
3.316613,
0,
2.03083974723025e-16
],
[
-4.524454867665457e-16,
7.388995538657447,
-1.3588106057539218
],
[
0,
0,
10.25295098
]
] | [
92,
92,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.81863 | 0 | 0 | 11 | 11 | [
"P",
"U",
"V"
] |
mp-1087505 | mp-1087505 | U(FeB3)2 | # generated using pymatgen
data_U(FeB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33631466
_cell_length_b 5.33631466
_cell_length_c 5.33631466
_cell_angle_alpha 146.15765585
_cell_angle_beta 110.47958921
_cell_angle_gamma 79.60421439
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_U(FeB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10633000
_cell_length_b 6.08492600
_cell_length_c 8.19935400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5277239496497386,
2.4431772456784326,
3.6016753624906674
],
[
2.6811255193017964,
0.7412648626933277,
1.8597155033794472
],
[
1.3461672336756483,
4.145089628663538,
6.247750392136162
],
[
2.3873846994222645,
4.1734549164858645,
2.825247520005229
],
... | [
[
2.971844853677968,
0,
0.9041151705342734
],
[
1.055447899299477,
4.886354491356865,
1.8670360647807076
],
[
0,
0,
5.336314660200627
]
] | [
92,
26,
26,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.51709 | 0 | 0 | 71 | 71 | [
"B",
"Fe",
"U"
] |
mp-1076927 | mp-1076927 | GdPb3 | # generated using pymatgen
data_GdPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91686000
_cell_length_b 4.91686000
_cell_length_c 4.91686000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | # generated using pymatgen
data_GdPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91686000
_cell_length_b 4.91686000
_cell_length_c 4.91686000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
0,
0,
0
],
[
2.45843,
2.45843,
3.010708430427827e-16
],
[
2.45843,
0,
2.45843
],
[
-1.5053542152139136e-16,
2.45843,
2.45843
]
] | [
[
4.91686,
0,
3.010708430427827e-16
],
[
-3.010708430427827e-16,
4.91686,
3.010708430427827e-16
],
[
0,
0,
4.91686
]
] | [
64,
82,
82,
82
] | [
1,
1,
1
] | -0.333131 | 0 | 0 | 221 | 221 | [
"Gd",
"Pb"
] |
mp-977361 | mp-977361 | ZnFeRh2 | # generated using pymatgen
data_ZnFeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26635846
_cell_length_b 4.26635846
_cell_length_c 4.26635846
_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_ZnFeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03354200
_cell_length_b 6.03354200
_cell_length_c 6.03354200
_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
],
[
2.4631832053404383,
1.7417335478010394,
4.266358460000002
],
[
1.231591602670219,
0.8708667739005205,
2.133179230000002
],
[
3.6947748080106564,
2.612600321701559,
6.399537690000002
]
] | [
[
3.694774808010656,
0,
2.1331792300000005
],
[
1.2315916026702187,
3.483467095602079,
2.1331792300000005
],
[
0,
0,
4.26635846
]
] | [
30,
26,
45,
45
] | [
1,
1,
1
] | -0.276931 | 0 | 0 | 225 | 225 | [
"Fe",
"Rh",
"Zn"
] |
mp-1185763 | mp-1185763 | Mg2GaPd | # generated using pymatgen
data_Mg2GaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61427338
_cell_length_b 4.61427338
_cell_length_c 4.61427338
_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_Mg2GaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52556799
_cell_length_b 6.52556799
_cell_length_c 6.52556799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.332025989028762,
0.941884609558955,
2.30713669
],
[
3.9960779670862867,
2.8256538286768667,
6.921410069999999
],
[
2.6640519780575245,
1.8837692191179118,
4.61427338
],
[
0,
0,
0
]
] | [
[
3.996077967086287,
0,
2.3071366899999997
],
[
1.3320259890287611,
3.767538438235822,
2.30713669
],
[
0,
0,
4.614273379999999
]
] | [
12,
12,
31,
46
] | [
1,
1,
1
] | -0.430859 | 0 | 0.014212 | 225 | 225 | [
"Ga",
"Mg",
"Pd"
] |
mp-31095 | mp-31095 | Er2FeSi2 | # generated using pymatgen
data_Er2FeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58527184
_cell_length_b 5.58527184
_cell_length_c 9.87514424
_cell_angle_alpha 63.09860199
_cell_angle_beta 63.09860199
_cell_angle_gamma 43.25149194
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Er2FeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.38426000
_cell_length_b 4.11681800
_cell_length_c 9.87514424
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.12495669
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.771788630301268,
1.3890903397622552,
1.9313148254987391
],
[
2.1813498328458896,
3.7978566543650225,
8.603304657328628
],
[
1.3098563724555365,
3.479175817992837,
3.3821724666822917
],
[
4.643282090691621,
1.70777117613444,
7.152447016145075
],
[
... | [
[
4.004613120327621,
0,
0.9546015860190653
],
[
1.9485253428195373,
5.186946994127279,
0.7029163500737332
],
[
0,
0,
8.877101546734568
]
] | [
68,
68,
68,
68,
26,
26,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.691273 | 0 | 0 | 12 | 12 | [
"Er",
"Fe",
"Si"
] |
mp-1225148 | mp-1225148 | GdFe4(BiO4)3 | # generated using pymatgen
data_GdFe4(BiO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86325600
_cell_length_b 5.48036900
_cell_length_c 5.71003792
_cell_angle_alpha 89.83414414
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_GdFe4(BiO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48036900
_cell_length_b 7.86325600
_cell_length_c 5.71003792
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.16585586
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.6836436392946355,
3.192000604284577,
3.931628
],
[
5.487342621428382,
2.853973485706924,
1.9847015409120006
],
[
2.7343614970894654,
0.014160834711271825,
5.888784555143999
],
[
5.487342621428382,
2.853973485706924,
5.878554459088
],
[
2.734361... | [
[
5.480369,
0,
3.3557581769981904e-16
],
[
0.016528999784685482,
5.710013996480574,
3.4963898308690057e-16
],
[
0,
0,
7.863256
]
] | [
64,
26,
26,
26,
26,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.920226 | 1.6061 | 0.035897 | 6 | 6 | [
"Bi",
"Fe",
"Gd",
"O"
] |
mp-1183883 | mp-1183883 | Eu2AgBi | # generated using pymatgen
data_Eu2AgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57715624
_cell_length_b 5.57715624
_cell_length_c 5.57715624
_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_Eu2AgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88728999
_cell_length_b 7.88728999
_cell_length_c 7.88728999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.829958984714901,
3.4152967509447985,
8.36573436
],
[
1.6099863282383,
1.1384322503149318,
2.7885781199999977
],
[
3.2199726564766014,
2.2768645006298653,
5.577156239999999
],
[
0,
0,
0
]
] | [
[
4.829958984714902,
0,
2.7885781199999995
],
[
1.6099863282382991,
4.553729001259732,
2.78857812
],
[
0,
0,
5.577156239999999
]
] | [
63,
63,
47,
83
] | [
1,
1,
1
] | -0.620361 | 0 | 0.03635 | 225 | 225 | [
"Ag",
"Bi",
"Eu"
] |
mp-1205654 | mp-1205654 | CeSiRu2C | # generated using pymatgen
data_CeSiRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93332258
_cell_length_b 5.93332258
_cell_length_c 7.14245100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.68379453
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CeSiRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89434800
_cell_length_b 11.20943000
_cell_length_c 7.14245100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.0179697257532605e-17,
5.022732605246915,
5.356838250000001
],
[
1.9471740007995453,
0.5819823963341777,
1.7856127500000007
],
[
1.9471740007995455,
2.5550102183407697,
5.356838250000001
],
[
6.264872868282208e-16,
3.0497047832403243,
1.7856127500000005... | [
[
3.8943480015990906,
0,
1.1031790042018661e-15
],
[
-1.9471740007995453,
5.604715001581093,
3.633112252952858e-16
],
[
0,
0,
7.142451
]
] | [
58,
58,
14,
14,
44,
44,
44,
44,
6,
6
] | [
1,
1,
1
] | -0.565071 | 0 | 0 | 63 | 63 | [
"C",
"Ce",
"Ru",
"Si"
] |
mp-1224357 | mp-1224357 | Ho4MnGe8 | # generated using pymatgen
data_Ho4MnGe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00095800
_cell_length_b 4.18809500
_cell_length_c 15.89398400
_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_Ho4MnGe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00095800
_cell_length_b 4.18809500
_cell_length_c 15.89398400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.0002395,
0,
1.597679165664
],
[
1.0002394999999997,
2.0940475,
9.64931715632
],
[
3.0007184999999996,
2.0940475,
6.3405234611840005
],
[
3.0007184999999996,
0,
14.24943347552
],
[
1.0002395,
0,
4.939548241503999
],
[
1.0002395,
... | [
[
4.000958,
0,
2.449880204111498e-16
],
[
-2.564468568137517e-16,
4.188095,
2.564468568137517e-16
],
[
0,
0,
15.893984
]
] | [
67,
67,
67,
67,
25,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.556794 | 0 | 0.043095 | 25 | 25 | [
"Ge",
"Ho",
"Mn"
] |
mp-1217053 | mp-1217053 | U(Fe5Si)2 | # generated using pymatgen
data_U(Fe5Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73044700
_cell_length_b 6.30719320
_cell_length_c 6.30719320
_cell_angle_alpha 99.35466125
_cell_angle_beta 112.02456320
_cell_angle_gamma 67.97543680
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_U(Fe5Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73044700
_cell_length_b 8.16266200
_cell_length_c 8.37356400
_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
],
[
2.946934582458668,
3.738820635122146,
5.329461668217372
],
[
3.574996035222676,
2.10619177009648,
3.7768724648521648
],
[
1.3871306343212912,
3.7945469833935004,
2.8781575981295298
],
[
0.749565999229375,
2.050465421825125,
4... | [
[
4.385233984130678,
0,
1.7739367869894305
],
[
2.1366966335506663,
5.845012405218626,
1.0252041460801078
],
[
0,
0,
6.3071932
]
] | [
92,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14
] | [
1,
1,
1
] | -0.214106 | 0 | 0.011786 | 71 | 71 | [
"Fe",
"Si",
"U"
] |
mp-608777 | mp-608777 | Eu(InAs)2 | # generated using pymatgen
data_Eu(InAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31951412
_cell_length_b 4.31951412
_cell_length_c 17.75254000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000191
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Eu(InAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31951412
_cell_length_b 4.31951412
_cell_length_c 17.75254000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
8.87627
],
[
0,
0,
0
],
[
2.1597569976485906,
1.2469363319747289,
3.0253701142600007
],
[
-3.8189873468401573e-16,
2.4938726639494577,
11.901640114260001
],
[
-3.8189873468401573e-16,
2.4938726639494577,
14.72716988574
],
[
... | [
[
4.319513995297182,
0,
1.223618727964551e-15
],
[
-2.1597569976485915,
3.740808995924186,
2.644939570464898e-16
],
[
0,
0,
17.75254
]
] | [
63,
63,
49,
49,
49,
49,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.601781 | 0 | 0 | 194 | 194 | [
"As",
"Eu",
"In"
] |
mp-9420 | mp-9420 | Dy(CuO2)2 | # generated using pymatgen
data_Dy(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28762373
_cell_length_b 6.28762373
_cell_length_c 6.28762373
_cell_angle_alpha 126.13157371
_cell_angle_beta 126.13157371
_cell_angle_gamma 79.67199794
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Dy(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69617400
_cell_length_b 5.69617400
_cell_length_c 9.65629599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
3.4809861421506016,
1.2265427330841983,
0.5636321675371301
],
[
3.6241712596445965,
3.0663568327104955,
-2.29836361385943
],
[
1.0850242117786428,
3.066356832710495,
-1.0082737652105582
],
[
1.0850242117786428,
3.066356832710495,... | [
[
5.078294095731907,
0,
-2.5801796972977438
],
[
-1.310937718593316,
4.906170932336792,
-2.5801796979582465
],
[
0,
0,
6.287623729999999
]
] | [
66,
66,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.083561 | 0 | 0 | 88 | 88 | [
"Cu",
"Dy",
"O"
] |
mp-1286264 | mp-1286264 | SrMn2BiO6 | # generated using pymatgen
data_SrMn2BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55133071
_cell_length_b 5.70551747
_cell_length_c 5.47189513
_cell_angle_alpha 60.43486976
_cell_angle_beta 61.40908336
_cell_angle_gamma 93.15601745
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_SrMn2BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73838883
_cell_length_b 7.73855400
_cell_length_c 5.55133071
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.59279587
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.640065461492766,
0.12112116009677977,
2.9326856491228153
],
[
3.013010445755647,
1.3190007626084166,
0.1571169528602838
],
[
-0.08682113242656886,
3.600910389624731,
0.157052937763483
],
[
1.802752345208323,
2.2099094949546934,
2.932537381353782
],
... | [
[
4.804697293920458,
0,
-2.618623210743701
],
[
-1.4272989859371306,
4.58774895256923,
-2.6185899768120424
],
[
0,
0,
5.55133071
]
] | [
38,
25,
25,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.118046 | 0 | 0.048954 | 5 | 5 | [
"Bi",
"Mn",
"O",
"Sr"
] |
mp-558663 | mp-558663 | Ca2CuTe4(ClO5)2 | # generated using pymatgen
data_Ca2CuTe4(ClO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43945400
_cell_length_b 7.33398346
_cell_length_c 8.83337955
_cell_angle_alpha 72.28942942
_cell_angle_beta 79.24064201
_cell_angle_gamma 77.87802752
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Ca2CuTe4(ClO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43945400
_cell_length_b 7.33398346
_cell_length_c 8.83337955
_cell_angle_alpha 72.28942942
_cell_angle_beta 79.24064201
_cell_angle_gamma 77.87802752
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | [
[
5.456920651151911,
6.199145633816506,
10.751633706608978
],
[
1.0305977227116192,
0.6929981670314623,
1.3282699735300803
],
[
0,
0,
4.416689775
],
[
2.3038483457488144,
1.246719892135389,
6.163985251896597
],
[
2.721865474243017,
4.0733603684... | [
[
5.343827963921162,
0,
1.0154617226317393
],
[
1.1436904099423686,
6.892143800847968,
2.231062407507318
],
[
0,
0,
8.83337955
]
] | [
20,
20,
29,
52,
52,
52,
52,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.921024 | 0.5744 | 0 | 2 | 2 | [
"Ca",
"Cl",
"Cu",
"O",
"Te"
] |
mp-1212164 | mp-1212164 | Hg3(SeF)2 | # generated using pymatgen
data_Hg3(SeF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47203081
_cell_length_b 7.47203081
_cell_length_c 7.47203081
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Hg3(SeF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62795800
_cell_length_b 8.62795800
_cell_length_c 8.62795800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.9425739638366495,
4.054643803909286,
3.3106028024021983
],
[
-1.181399411833091,
5.096687609264566,
1.6707510706550628
],
[
5.584335791841989,
0.5210219026776398,
3.310602801988088
],
[
3.221536968175805,
2.5294219017136443,
-0.8199258667017846
],
... | [
[
7.0446982080142355,
0,
-2.4906769377709557
],
[
-3.522349104007118,
6.100887608782568,
-2.4906769361145225
],
[
0,
0,
7.47203081
]
] | [
80,
80,
80,
80,
80,
80,
34,
34,
34,
34,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.04079 | 1.9752 | 0 | 199 | 199 | [
"F",
"Hg",
"Se"
] |
mp-752923 | mp-752923 | V2OF5 | # generated using pymatgen
data_V2OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25307000
_cell_length_b 7.60928221
_cell_length_c 5.41336993
_cell_angle_alpha 92.54403433
_cell_angle_beta 90.00021554
_cell_angle_gamma 90.00024120
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_V2OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41336993
_cell_length_b 5.25307000
_cell_length_c 7.60928221
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.54403433
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
2.7188570090617614,
2.834134575489303,
3.7192409346470328
],
[
2.534190586518534,
2.8340750871094795,
-0.0854043591117353
],
[
5.250795067231308,
5.405427856779601,
3.5620764582227795
],
[
0.002216441572037928,
5.405568465677365,
7.366771457363695
],
... | [
[
5.253069999953453,
0,
-0.00002211402820213316
],
[
-0.00002137599539575737,
5.408034529422782,
-0.24028426320127988
],
[
0,
0,
7.609282210000001
]
] | [
23,
23,
23,
23,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.041409 | 1.5646 | 0.005162 | 7 | 7 | [
"F",
"O",
"V"
] |
mp-1104089 | mp-1104089 | Hf(Ni2As)2 | # generated using pymatgen
data_Hf(Ni2As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03084300
_cell_length_b 7.03084300
_cell_length_c 3.76268100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Hf(Ni2As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03084300
_cell_length_b 7.03084300
_cell_length_c 3.76268100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.762681,
3.5154215,
3.5154215000000004
],
[
1.8813405,
0,
1.1519888107156406e-16
],
[
1.8813404999999999,
4.153955630417,
1.0979715970950004
],
[
1.8813404999999999,
2.876887369583,
5.9328714029050005
],
[
3.762681,
0.638534130417,
2.417... | [
[
3.762681,
0,
2.303977621431281e-16
],
[
-4.305149687628787e-16,
7.030843,
4.305149687628787e-16
],
[
0,
0,
7.030843
]
] | [
72,
72,
28,
28,
28,
28,
28,
28,
28,
28,
33,
33,
33,
33
] | [
1,
1,
1
] | -0.495488 | 0 | 0 | 136 | 136 | [
"As",
"Hf",
"Ni"
] |
mp-642822 | mp-642822 | CaC2 | # generated using pymatgen
data_CaC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93076600
_cell_length_b 3.96984475
_cell_length_c 7.44975234
_cell_angle_alpha 101.21007744
_cell_angle_beta 85.54205829
_cell_angle_gamma 119.53073083
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93076600
_cell_length_b 3.96984475
_cell_length_c 7.44975234
_cell_angle_alpha 101.21007744
_cell_angle_beta 85.54205829
_cell_angle_gamma 119.53073083
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.7333416375287487,
3.2765910944041883,
6.432498717864286
],
[
3.0879988587723544,
0.12115337452874148,
2.0945465229246256
],
[
1.3261504249059062,
1.4625489134187728,
0.836338881306593
],
[
4.495190071395197,
1.9351955555141571,
7.690706359482318
],
... | [
[
3.918874090419701,
0,
0.30552775682933325
],
[
1.9024664058814018,
3.3977444689329297,
0.7717651439595782
],
[
0,
0,
7.44975234
]
] | [
20,
20,
6,
6,
6,
6
] | [
1,
1,
1
] | 0.023301 | 2.5537 | 0.023301 | 2 | 2 | [
"Ca",
"C"
] |
mvc-5855 | mvc-5855 | Ca2NiIrO6 | # generated using pymatgen
data_Ca2NiIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63177100
_cell_length_b 5.42189700
_cell_length_c 9.43446194
_cell_angle_alpha 55.11930541
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ca2NiIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42189700
_cell_length_b 5.63177100
_cell_length_c 9.43446194
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.88069459
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
5.339018842805091,
5.291071381584,
1.938923788694366
],
[
2.7937785658061247,
2.475185881584,
1.9588226003359905
],
[
2.628086373268019,
3.156585118416,
5.799378835698121
],
[
0.08284609626905268,
0.34069961841599994,
5.819277647339746
],
[
-1.72... | [
[
5.421864939074144,
0,
0.018645671013299094
],
[
-3.448465164340444e-16,
5.631771,
3.448465164340444e-16
],
[
0,
0,
7.739555765020811
]
] | [
20,
20,
20,
20,
28,
28,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.094401 | 0 | 0 | 14 | 14 | [
"Ca",
"Ir",
"Ni",
"O"
] |
mp-1095273 | mp-1095273 | BaGdCuTe3 | # generated using pymatgen
data_BaGdCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77835233
_cell_length_b 7.77835233
_cell_length_c 11.51433800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.38464386
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaGdCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49837800
_cell_length_b 14.89213401
_cell_length_c 11.51433800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.2491890009807474,
3.7188637037877705,
8.635753500000002
],
[
-1.2646720257408064e-15,
3.727203298830704,
2.8785845000000005
],
[
0,
0,
5.757169
],
[
0,
0,
0
],
[
-4.1894463591852934e-16,
6.94770173813322,
8.635753500000002
],
[
... | [
[
4.498378001961496,
0,
1.2742867773218427e-15
],
[
-2.2491890009807483,
7.446067002618474,
4.762867141787428e-16
],
[
0,
0,
11.514338
]
] | [
56,
56,
64,
64,
29,
29,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.469997 | 0.5042 | 0 | 63 | 63 | [
"Ba",
"Cu",
"Gd",
"Te"
] |
mp-20285 | mp-20285 | NaPt3O4 | # generated using pymatgen
data_NaPt3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77245800
_cell_length_b 5.77245800
_cell_length_c 5.77245800
_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_NaPt3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77245800
_cell_length_b 5.77245800
_cell_length_c 5.77245800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.886229,
2.886229,
2.8862290000000006
],
[
0,
0,
0
],
[
-1.767305553228133e-16,
2.886229,
4.3293435
],
[
2.886229,
1.4431145,
2.6509583298421995e-16
],
[
4.3293435,
0,
2.8862290000000006
],
[
-1.767305553228133e-16,
2.886229,... | [
[
5.772458,
0,
3.534611106456266e-16
],
[
-3.534611106456266e-16,
5.772458,
3.534611106456266e-16
],
[
0,
0,
5.772458
]
] | [
11,
11,
78,
78,
78,
78,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.074947 | 0 | 0 | 223 | 223 | [
"Na",
"O",
"Pt"
] |
mp-1078870 | mp-1078870 | UGaRh | # generated using pymatgen
data_UGaRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88548171
_cell_length_b 6.88548171
_cell_length_c 4.09542200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999726
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_UGaRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88548171
_cell_length_b 6.88548171
_cell_length_c 4.09542200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0477110000000014,
3.4502109866861432,
-1.9919803519216261
],
[
2.047711000000001,
2.512791256105795,
1.450760547907679
],
[
2.0477110000000023,
5.963002242791936,
0.5412192336883129
],
[
4.095422000000001,
1.4279661100836285,
-0.8244366635759298
],
... | [
[
4.095422,
0,
2.5077227217288257e-16
],
[
2.2829763738384407e-15,
5.963002242791937,
-3.442741140162817
],
[
0,
0,
6.88548171
]
] | [
92,
92,
92,
31,
31,
31,
45,
45,
45
] | [
1,
1,
1
] | -0.543047 | 0 | 0 | 189 | 189 | [
"Ga",
"Rh",
"U"
] |
mp-6710 | mp-6710 | Ba2Tm(CuO2)4 | # generated using pymatgen
data_Ba2Tm(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.86982093
_cell_length_b 13.86982093
_cell_length_c 3.86529700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 163.89008843
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Ba2Tm(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88695800
_cell_length_b 27.46596599
_cell_length_c 3.86529700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
1.9326485000000004,
1.4038650775203279,
9.919970958534133
],
[
1.9326485000000009,
2.44474467739597,
3.4051982930975
],
[
1.9326485000000007,
1.924304877458149,
-0.2723258391841828
],
[
1.3848892344847173e-15,
3.6172505794995047,
11.690342416862848
],
... | [
[
3.865297,
0,
2.3668117994019337e-16
],
[
1.4734666842057457e-15,
3.848609754916298,
-0.5446516783683658
],
[
0,
0,
13.86982093
]
] | [
56,
56,
69,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.066471 | 0 | 0 | 65 | 65 | [
"Ba",
"Cu",
"O",
"Tm"
] |
mp-862258 | mp-862258 | Sc2ZnPt | # generated using pymatgen
data_Sc2ZnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69477749
_cell_length_b 4.69477749
_cell_length_c 4.69477749
_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_Sc2ZnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63941800
_cell_length_b 6.63941800
_cell_length_c 6.63941800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.065796571455343,
2.874952326601089,
7.042166235000001
],
[
1.355265523818448,
0.9583174422003629,
2.347388745000001
],
[
0,
0,
0
],
[
2.710531047636896,
1.9166348844007262,
4.694777490000001
]
] | [
[
4.065796571455343,
0,
2.3473887450000004
],
[
1.355265523818448,
3.8332697688014514,
2.3473887450000004
],
[
0,
0,
4.69477749
]
] | [
21,
21,
30,
78
] | [
1,
1,
1
] | -0.835518 | 0 | 0 | 225 | 225 | [
"Sc",
"Zn",
"Pt"
] |
mp-1220093 | mp-1220093 | NiH6(NCl)2 | # generated using pymatgen
data_NiH6(NCl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77207847
_cell_length_b 5.91312648
_cell_length_c 5.91312648
_cell_angle_alpha 87.53585049
_cell_angle_beta 88.10010622
_cell_angle_gamma 91.89989378
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_NiH6(NCl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18068059
_cell_length_b 8.54030000
_cell_length_c 3.77207847
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.74709617
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.5663346054130085,
5.8778361505769645,
-0.3518365680744567
],
[
0.7647806370155545,
1.1249642381186504,
2.190688958192255
],
[
2.840054039917945,
3.641776441339284,
4.53123586920454
],
[
2.9613620270253094,
1.4943611202379619,
1.8711010014965028
],
... | [
[
3.7700048732388933,
0,
-0.12505694539903098
],
[
-0.20458085722137723,
5.90411536808029,
-0.25423052872124396
],
[
0,
0,
5.91312648
]
] | [
28,
1,
1,
1,
1,
1,
1,
7,
7,
17,
17
] | [
1,
1,
1
] | -0.669642 | 0.7874 | 0.030498 | 5 | 5 | [
"Cl",
"H",
"N",
"Ni"
] |
mp-1101419 | mp-1101419 | Sb3O4F | # generated using pymatgen
data_Sb3O4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33297899
_cell_length_b 9.33297899
_cell_length_c 5.67525749
_cell_angle_alpha 78.07856998
_cell_angle_beta 78.07856998
_cell_angle_gamma 33.85562620
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sb3O4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.85720599
_cell_length_b 5.43490400
_cell_length_c 5.67525749
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.46984231
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7865401374058185,
1.5841023610719567,
2.071502312503768
],
[
3.483779316308852,
1.385344250731069,
-1.3805340561523993
],
[
4.691436480487126,
4.354790862534094,
0.5469198813885029
],
[
1.3588376108638849,
4.156032752193207,
-1.3742674325177187
],
... | [
[
5.199422409845805,
0,
-1.5824626567629254
],
[
-0.35680548267306783,
5.541377002924275,
-1.1723388319071923
],
[
0,
0,
9.332978989999999
]
] | [
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -1.861893 | 2.4496 | 0.058428 | 15 | 15 | [
"F",
"O",
"Sb"
] |
mp-570451 | mp-570451 | Nb2Te3 | # generated using pymatgen
data_Nb2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85207208
_cell_length_b 7.85207208
_cell_length_c 10.65755917
_cell_angle_alpha 57.63843694
_cell_angle_beta 57.63843694
_cell_angle_gamma 27.27981307
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.26124000
_cell_length_b 3.70333600
_cell_length_c 10.65755917
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.42152335
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.895665017583323,
3.379497410119483,
9.226574145504145
],
[
3.2506159100546532,
4.105928004950348,
2.591263686419861
],
[
2.2299057467075043,
6.633119906459151,
7.589768695112839
],
[
2.9163751809304723,
0.8523055086106788,
4.228069136811166
],
[
... | [
[
3.628457276500224,
0,
0.740942184303847
],
[
1.5178236511377527,
7.485425415069831,
1.821991676432426
],
[
0,
0,
9.254903971187733
]
] | [
41,
41,
41,
41,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.676011 | 0 | 0.038809 | 12 | 12 | [
"Nb",
"Te"
] |
mp-1078369 | mp-1078369 | Gd2Al4CoGe2 | # generated using pymatgen
data_Gd2Al4CoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.24272213
_cell_length_b 10.24272213
_cell_length_c 10.24272213
_cell_angle_alpha 156.63814577
_cell_angle_beta 156.63814577
_cell_angle_gamma 33.27595822
_symmetry_Int_Tables_number 1
_chemical_formula_str... | # generated using pymatgen
data_Gd2Al4CoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14751000
_cell_length_b 4.14751000
_cell_length_c 19.62778001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.1736014564665074,
3.31227656455616,
5.107751047344428
],
[
0.7144105403855804,
0.7456277427556169,
3.455550417477799
],
[
1.602869615833705,
3.792456497048977,
7.752960597660987
],
[
3.7204797698962677,
1.7635043433930886,
7.752960597661763
],
[
... | [
[
4.0616161524886065,
0,
-0.8397103325881103
],
[
-0.17360415563651926,
4.0579043073117775,
-0.8397103325896604
],
[
0,
0,
10.242722129999999
]
] | [
64,
64,
13,
13,
13,
13,
27,
32,
32
] | [
1,
1,
1
] | -0.649708 | 0 | 0 | 139 | 139 | [
"Al",
"Co",
"Gd",
"Ge"
] |
mp-1216826 | mp-1216826 | V(FeSe2)2 | # generated using pymatgen
data_V(FeSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68288745
_cell_length_b 6.68288745
_cell_length_c 6.13408349
_cell_angle_alpha 64.32995238
_cell_angle_beta 64.32995238
_cell_angle_gamma 29.41955746
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_V(FeSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.92770400
_cell_length_b 3.39387800
_cell_length_c 6.13408349
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.60691952
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.6797827239320172,
1.003836258567533,
2.58937706079789
],
[
1.2914524984839768,
2.724275327268999,
4.919303414099356
],
[
1.9111896687146968,
4.502328910898193,
0.5970720323163948
],
[
0.1165176317077591,
2.627457713559415,
0.44383017117207735
],
[
... | [
[
3.2826417129731893,
0,
-0.8617837699736813
],
[
-0.6975910476043964,
5.484485000259699,
-2.6572111836508503
],
[
0,
0,
6.68288745
]
] | [
23,
26,
26,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.66799 | 0 | 0.05352 | 8 | 8 | [
"Fe",
"Se",
"V"
] |
mp-610738 | mp-610738 | Zr(InBr3)2 | # generated using pymatgen
data_Zr(InBr3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54407800
_cell_length_b 7.54407800
_cell_length_c 10.91841600
_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_Zr(InBr3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54407800
_cell_length_b 7.54407800
_cell_length_c 10.91841600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
5.459208
],
[
3.7720389999999995,
3.772039,
4.619415487608983e-16
],
[
-2.3097077438044915e-16,
3.772039,
2.7296040000000006
],
[
-2.3097077438044915e-16,
3.772039,
8.188812
],
[
3.772039,
0,
8.188812
],
[
3.772039,
0,
... | [
[
7.544078,
0,
4.619415487608983e-16
],
[
-4.619415487608983e-16,
7.544078,
4.619415487608983e-16
],
[
0,
0,
10.918416
]
] | [
40,
40,
49,
49,
49,
49,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.447749 | 2.4169 | 0 | 128 | 128 | [
"Br",
"In",
"Zr"
] |
mp-1113030 | mp-1113030 | Cs2KTlBr6 | # generated using pymatgen
data_Cs2KTlBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41784319
_cell_length_b 8.41784319
_cell_length_c 8.41784319
_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_Cs2KTlBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.90462801
_cell_length_b 11.90462801
_cell_length_c 11.90462801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.4300220158712778,
1.7182850458551826,
4.208921594999998
],
[
7.290066047613836,
5.154855137565555,
12.626764784999999
],
[
4.860044031742556,
3.4365700917103688,
8.41784319
],
[
0,
0,
0
],
[
3.567286899431133,
5.264804761079735,
6.17872... | [
[
7.290066047613836,
0,
4.2089215950000005
],
[
2.430022015871278,
6.873140183420739,
4.208921595
],
[
0,
0,
8.417843189999997
]
] | [
55,
55,
19,
81,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.602642 | 1.38 | 0.030538 | 225 | 225 | [
"Br",
"Cs",
"K",
"Tl"
] |
mp-675426 | mp-675426 | Ba3PrF9 | # generated using pymatgen
data_Ba3PrF9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23467200
_cell_length_b 4.37619348
_cell_length_c 14.70219666
_cell_angle_alpha 91.41960890
_cell_angle_beta 97.41330976
_cell_angle_gamma 118.70276232
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba3PrF9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23467200
_cell_length_b 4.37619348
_cell_length_c 14.70219666
_cell_angle_alpha 91.41960890
_cell_angle_beta 97.41330976
_cell_angle_gamma 118.70276232
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.015382981918362805,
0.2743535670176151,
14.645311044937499
],
[
1.6795463399350516,
1.2030835306472198,
10.533895690897932
],
[
-1.0136391000067162,
2.0424718457354016,
6.988992064367614
],
[
0.5992344833687259,
2.769289378115396,
2.9900921125329134
... | [
[
4.19927529364745,
0,
-0.5463826093005928
],
[
-2.133558585531981,
3.8193249205464777,
-0.10841719323943769
],
[
0,
0,
14.70219666
]
] | [
56,
56,
56,
59,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -4.186389 | 5.807 | 0.053882 | 1 | 1 | [
"Ba",
"F",
"Pr"
] |
mp-1188446 | mp-1188446 | Sm5Tl3 | # generated using pymatgen
data_Sm5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29831800
_cell_length_b 9.35593172
_cell_length_c 9.35593172
_cell_angle_alpha 83.49464160
_cell_angle_beta 70.33044715
_cell_angle_gamma 70.33044715
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.45923400
_cell_length_b 12.45923400
_cell_length_c 6.29831800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.327063374994979,
2.667300659434959,
10.367350757932059
],
[
2.569149047253713,
6.142708190653095,
2.168553636734448
],
[
5.033011420217155,
7.6327537974773385,
4.631645296571679
],
[
3.8632010020315355,
1.177255052610718,
7.904259098094831
],
[
... | [
[
5.930808281146656,
0,
2.119981783272261
],
[
2.9654041411020358,
8.810008850088055,
1.059990891756726
],
[
0,
0,
9.355931719637521
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
81,
81,
81,
81,
81,
81
] | [
1,
1,
1
] | -0.316565 | 0 | 0 | 140 | 140 | [
"Sm",
"Tl"
] |
mp-867142 | mp-867142 | Sm2IrPd | # generated using pymatgen
data_Sm2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00703302
_cell_length_b 5.00703302
_cell_length_c 5.00703302
_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_Sm2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08101400
_cell_length_b 7.08101400
_cell_length_c 7.08101400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.336217792907517,
3.0661690060666698,
7.51054953
],
[
1.445405930969173,
1.022056335355558,
2.5035165100000016
],
[
2.8908118619383454,
2.0441126707111144,
5.007033020000001
],
[
0,
0,
0
]
] | [
[
4.336217792907517,
0,
2.5035165100000003
],
[
1.4454059309691722,
4.088225341422225,
2.50351651
],
[
0,
0,
5.007033019999999
]
] | [
62,
62,
77,
46
] | [
1,
1,
1
] | -0.781479 | 0 | 0 | 225 | 225 | [
"Ir",
"Pd",
"Sm"
] |
mp-979465 | mp-979465 | SmCd3 | # generated using pymatgen
data_SmCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76384920
_cell_length_b 6.76384920
_cell_length_c 5.02656200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999214
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76384920
_cell_length_b 6.76384920
_cell_length_c 5.02656200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.2566405000000016,
3.905110465672767,
-5.357142746163742e-7
],
[
3.769921500000001,
1.952555232836385,
3.3819243321428623
],
[
3.769921500000002,
4.916028364476709,
-1.7509684625726967
],
[
3.769921500000001,
1.8832688103991848,
-0.000003640276826733043... | [
[
5.026562,
0,
3.077881532007859e-16
],
[
2.24264755420902e-15,
5.857665698509151,
-3.3819254035714126
],
[
0,
0,
6.7638492
]
] | [
62,
62,
48,
48,
48,
48,
48,
48
] | [
1,
1,
1
] | -0.296393 | 0 | 0 | 194 | 194 | [
"Sm",
"Cd"
] |
mp-11630 | mp-11630 | Dy2Al6Si4Pt | # generated using pymatgen
data_Dy2Al6Si4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.04877742
_cell_length_b 17.04877742
_cell_length_c 17.04877726
_cell_angle_alpha 14.05028517
_cell_angle_beta 14.05028517
_cell_angle_gamma 14.05028717
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Dy2Al6Si4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17029769
_cell_length_b 4.17029769
_cell_length_c 50.63371546
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
3.4952442624130713,
2.0384106685023937,
5.733974402080758
],
[
2.681812381237325,
1.5640208690484705,
12.334897999983912
],
[
5.865479729488027,
3.420721288365262,
3.548512644318767
],
[
0.31157691416236966,
0.18171024918560313,
14.520359757745906
],
... | [
[
4.13898922346523,
0,
0.5100475710323344
],
[
2.038067420185167,
3.6024315375508644,
0.5100475710323344
],
[
0,
0,
17.04877726
]
] | [
66,
66,
13,
13,
13,
13,
13,
13,
14,
14,
14,
14,
78
] | [
1,
1,
1
] | -0.518116 | 0 | 0 | 166 | 166 | [
"Al",
"Dy",
"Pt",
"Si"
] |
mp-11435 | mp-11435 | Er(TiGa2)2 | # generated using pymatgen
data_Er(TiGa2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49326400
_cell_length_b 5.49326400
_cell_length_c 5.49326400
_cell_angle_alpha 104.27336265
_cell_angle_beta 104.27336265
_cell_angle_gamma 120.45776189
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Er(TiGa2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74331000
_cell_length_b 6.74331000
_cell_length_c 5.45521200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.3676052449034053,
2.384120114278603,
4.100987897028937
],
[
4.735210490069543,
2.3841201142786024,
5.455343794208168
],
[
4.735210490015704,
2.8726740080965736,
2.70871179417737
],
[
2.3676052449572444,
1.8955662204606318,
... | [
[
4.735210490332275,
0,
2.7087117943584587
],
[
2.367605244640673,
4.768240228557205,
1.354355896878647
],
[
0,
0,
5.493264
]
] | [
68,
22,
22,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.531688 | 0 | 0.001108 | 139 | 139 | [
"Er",
"Ti",
"Ga"
] |
mp-1186010 | mp-1186010 | MnAu3 | # generated using pymatgen
data_MnAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83297206
_cell_length_b 5.83297206
_cell_length_c 4.75384400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000067
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MnAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83297206
_cell_length_b 5.83297206
_cell_length_c 4.75384400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1884610000000018,
3.3676679662802123,
3.938051990365085e-8
],
[
3.565383,
1.6838339831401063,
2.916486049690261
],
[
3.5653830000000015,
4.195979579266494,
-1.4346777588110478
],
[
3.565383,
1.7110447403076503,
2.000845579873639e-8
],
[
3.56538... | [
[
4.753844,
0,
2.910889919122925e-16
],
[
1.93400222461191e-15,
5.051501949420318,
-2.9164859709292212
],
[
0,
0,
5.83297206
]
] | [
25,
25,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.055238 | 0 | 0.034728 | 194 | 194 | [
"Au",
"Mn"
] |
mp-1205369 | mp-1205369 | YPdPb | # generated using pymatgen
data_YPdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87949985
_cell_length_b 7.87949985
_cell_length_c 3.87558100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999877
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_YPdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87949985
_cell_length_b 7.87949985
_cell_length_c 3.87558100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9377905000000015,
4.105669979736584,
2.370409550486452
],
[
1.9377905000000026,
6.82384712379245,
-0.8010694987415234
],
[
1.937790500000001,
2.7181771440558653,
6.310159505272524
],
[
1.9377905,
0,
1.1865544666215746e-16
],
[
1.741704500294298... | [
[
3.875581,
0,
2.373108933243149e-16
],
[
2.6125567504414467e-15,
6.82384712379245,
-3.939750071491274
],
[
0,
0,
7.87949985
]
] | [
39,
39,
39,
46,
46,
46,
82,
82,
82
] | [
1,
1,
1
] | -0.734176 | 0 | 0 | 189 | 189 | [
"Pb",
"Pd",
"Y"
] |
mp-1185241 | mp-1185241 | LiY2Tl | # generated using pymatgen
data_LiY2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29999018
_cell_length_b 5.29999018
_cell_length_c 5.29999018
_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_LiY2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49531799
_cell_length_b 7.49531799
_cell_length_c 7.49531799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.0599507571253723,
2.1637119304602614,
5.29999018
],
[
4.589926135688059,
3.2455678956903915,
7.949985269999999
],
[
1.5299753785626868,
1.081855965230131,
2.6499950899999996
],
[
0,
0,
0
]
] | [
[
4.58992613568806,
0,
2.6499950899999996
],
[
1.5299753785626862,
4.327423860920522,
2.64999509
],
[
0,
0,
5.29999018
]
] | [
3,
39,
39,
81
] | [
1,
1,
1
] | -0.235013 | 0 | 0.008138 | 225 | 225 | [
"Li",
"Tl",
"Y"
] |
mp-604153 | mp-604153 | LaCr2Si2C | # generated using pymatgen
data_LaCr2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01491100
_cell_length_b 4.01491100
_cell_length_c 5.43137700
_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_LaCr2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01491100
_cell_length_b 4.01491100
_cell_length_c 5.43137700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
-1.2292119762528747e-16,
2.0074555,
2.7156885
],
[
2.0074555,
0,
2.7156885
],
[
2.0074555,
2.0074555,
4.137264527718001
],
[
2.0074555,
2.0074555,
1.2941124722820003
],
[
0,
0,
2.7156885
]
] | [
[
4.014911,
0,
2.4584239525057494e-16
],
[
-2.4584239525057494e-16,
4.014911,
2.4584239525057494e-16
],
[
0,
0,
5.431377
]
] | [
57,
24,
24,
14,
14,
6
] | [
1,
1,
1
] | -0.405874 | 0 | 0 | 123 | 123 | [
"C",
"Cr",
"La",
"Si"
] |
mp-865473 | mp-865473 | VBr3 | # generated using pymatgen
data_VBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.94268320
_cell_length_b 9.94268320
_cell_length_c 3.36349500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999466
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | # generated using pymatgen
data_VBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.94268320
_cell_length_b 9.94268320
_cell_length_c 3.36349500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
0.8408737500000022,
5.740411130875098,
-5.350096436265649e-7
],
[
2.5226212500000007,
2.8702055654375505,
4.971341332495177
],
[
2.5226212500000025,
6.707877061228263,
-1.675710623656428
],
[
2.522621250000001,
3.8054706595520704,
-0.00000532601366984155... | [
[
3.363495,
0,
2.0595466928490634e-16
],
[
3.296633756196038e-15,
8.610616696312647,
-4.971342402514465
],
[
0,
0,
9.9426832
]
] | [
23,
23,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.179523 | 0 | 0 | 194 | 194 | [
"V",
"Br"
] |
mp-1065995 | mp-1065995 | ZrPt | # generated using pymatgen
data_ZrPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49822898
_cell_length_b 5.49822898
_cell_length_c 4.34382800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 143.56925978
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | # generated using pymatgen
data_ZrPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43738000
_cell_length_b 10.44540600
_cell_length_c 4.34382800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
2.804113756351823,
3.257871,
3.0228267808957066
],
[
0.46101304903265033,
1.0859570000000003,
1.4009124588506476
],
[
1.9313714822869965,
3.257871,
0.3707640515032639
],
[
1.3337553230974764,
1.0859570000000003,
4.052975188243089
]
] | [
[
3.265126805384472,
0,
-1.0744897402536475
],
[
6.985408193099564e-16,
4.343828,
2.6598275281233245e-16
],
[
0,
0,
5.49822898
]
] | [
40,
40,
78,
78
] | [
1,
1,
1
] | -1.083055 | 0 | 0 | 63 | 63 | [
"Pt",
"Zr"
] |
mp-1094682 | mp-1094682 | MgGa2 | # generated using pymatgen
data_MgGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27820649
_cell_length_b 5.27820649
_cell_length_c 6.52526173
_cell_angle_alpha 54.70630275
_cell_angle_beta 54.70630275
_cell_angle_gamma 58.29805438
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | # generated using pymatgen
data_MgGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.21950401
_cell_length_b 5.14184800
_cell_length_c 6.52526173
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.41813465
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.698813571641174,
3.4511340530191634,
4.60593393151364
],
[
1.0036263401187973,
1.1503780176730534,
4.75563144768749
],
[
3.2295708893575474,
2.7039037108835955,
6.002570245112511
],
[
5.443834076194642,
4.198364395154729,
7.315893361528932
],
[
... | [
[
4.553598499859019,
0,
2.3881669943560686
],
[
2.1488414119009525,
4.601512070692218,
1.438065019688418
],
[
0,
0,
5.535333365156643
]
] | [
12,
12,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.085558 | 0 | 0.04408 | 15 | 15 | [
"Ga",
"Mg"
] |
mp-569994 | mp-569994 | CdI2 | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33230819
_cell_length_b 4.33230819
_cell_length_c 29.60272100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000284
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33230819
_cell_length_b 4.33230819
_cell_length_c 29.60272100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.166154002014402,
1.2506296677495465,
7.399999387417001
],
[
2.166154002014402,
1.2506296677495465,
0.0017169578180009804
],
[
-3.823722081197191e-16,
2.501259335499093,
22.201359887417
],
[
-3.823722081197191e-16,
2.501259335499093,
14.803077457817997
... | [
[
4.332308004028804,
0,
1.2272429756708434e-15
],
[
-2.166154002014402,
3.7518890032486394,
2.6527736789016816e-16
],
[
0,
0,
29.602721
]
] | [
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.837907 | 2.4124 | 0.001202 | 186 | 186 | [
"Cd",
"I"
] |
mp-1114575 | mp-1114575 | Rb2LiSbBr6 | # generated using pymatgen
data_Rb2LiSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87699277
_cell_length_b 7.87699277
_cell_length_c 7.87699277
_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_Rb2LiSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.13975001
_cell_length_b 11.13975001
_cell_length_c 11.13975001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.273891948082118,
1.6078844161743548,
3.9384963850000014
],
[
6.821675844246354,
4.823653248523063,
11.815489155
],
[
4.547783896164236,
3.2157688323487084,
7.87699277
],
[
0,
0,
0
],
[
3.4225029878168374,
4.807156354413113,
5.9279490639... | [
[
6.821675844246354,
0,
3.938496385000001
],
[
2.273891948082118,
6.431537664697417,
3.9384963850000005
],
[
0,
0,
7.876992769999999
]
] | [
37,
37,
3,
51,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.59313 | 2.4232 | 0.032909 | 225 | 225 | [
"Br",
"Li",
"Rb",
"Sb"
] |
mp-2475 | mp-2475 | SmAg | # generated using pymatgen
data_SmAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71864500
_cell_length_b 3.71864500
_cell_length_c 3.71864500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm... | # generated using pymatgen
data_SmAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71864500
_cell_length_b 3.71864500
_cell_length_c 3.71864500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm... | [
[
1.8593224999999998,
1.8593225,
1.8593225000000002
],
[
0,
0,
0
]
] | [
[
3.718645,
0,
2.2770133482076547e-16
],
[
-2.2770133482076547e-16,
3.718645,
2.2770133482076547e-16
],
[
0,
0,
3.718645
]
] | [
62,
47
] | [
1,
1,
1
] | -0.277109 | 0 | 0 | 221 | 221 | [
"Ag",
"Sm"
] |
mp-13348 | mp-13348 | CsUCuS3 | # generated using pymatgen
data_CsUCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00505814
_cell_length_b 8.00505814
_cell_length_c 10.32876300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.06300532
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_CsUCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00009000
_cell_length_b 15.50235799
_cell_length_c 10.32876300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-4.483090645156019e-16,
4.022474339931371,
7.746572250000001
],
[
2.0000449990007945,
3.728704655986099,
2.582190750000001
],
[
0,
0,
5.1643815
],
[
0,
0,
0
],
[
-1.3007743786285024e-15,
7.227416328805335,
2.582190750000001
],
[
2... | [
[
4.00008999800159,
0,
1.1331332738885318e-15
],
[
-2.0000449990007967,
7.75117899591747,
4.901684414069732e-16
],
[
0,
0,
10.328763
]
] | [
55,
55,
92,
92,
29,
29,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.469953 | 0 | 0 | 63 | 63 | [
"Cs",
"Cu",
"S",
"U"
] |
mp-9228 | mp-9228 | HgSeO3 | # generated using pymatgen
data_HgSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15761800
_cell_length_b 6.32342500
_cell_length_c 8.69206600
_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_HgSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15761800
_cell_length_b 6.32342500
_cell_length_c 8.69206600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
4.346033
],
[
3.078809,
3.1617125,
4.346033
],
[
3.078809,
3.1617125,
3.8212173399926197e-16
],
[
0,
0,
0
],
[
3.102583563098,
5.829205072275,
6.519049500000001
],
[
0.023774563097999774,
3.6559324277250003,
2.173016... | [
[
6.157618,
0,
3.7704535870360633e-16
],
[
-3.871981092949176e-16,
6.323425,
3.871981092949176e-16
],
[
0,
0,
8.692066
]
] | [
80,
80,
80,
80,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.045949 | 2.5605 | 0.003028 | 62 | 62 | [
"Hg",
"O",
"Se"
] |
mp-10967 | mp-10967 | CdCu2GeSe4 | # generated using pymatgen
data_CdCu2GeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96966700
_cell_length_b 6.96966700
_cell_length_c 6.96966700
_cell_angle_alpha 130.51312460
_cell_angle_beta 130.51312460
_cell_angle_gamma 72.58777243
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_CdCu2GeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83438800
_cell_length_b 5.83438800
_cell_length_c 11.23498401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
3.692693049881556,
1.294459597670048,
1.0428170184659882
],
[
0.48060041634661205,
3.8833787930101433,
1.04281701837381
],
[
2.0866467331140837,
2.588919195340096,
-2.4420164815801018
],
[
1.6885771358379102,
2.095031080445066,
... | [
[
5.298739366649028,
0,
-2.442016481487923
],
[
-1.12544590042086,
5.177838390680191,
-2.44201648167228
],
[
0,
0,
6.969667000000001
]
] | [
48,
29,
29,
32,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.575495 | 0.2466 | 0 | 121 | 121 | [
"Cd",
"Cu",
"Ge",
"Se"
] |
mp-754804 | mp-754804 | La3Ti4O12 | # generated using pymatgen
data_La3Ti4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55200867
_cell_length_b 5.55200867
_cell_length_c 7.83632700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.68906614
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_La3Ti4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80437000
_cell_length_b 7.89879800
_cell_length_c 7.83632700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.105931833412981,
1.4287893779007992,
3.3996248232769276e-16
],
[
4.111657368339961,
1.423132290200137,
3.9181635000000004
],
[
1.3364248495285558,
4.1651876525149065,
3.399624823276927e-16
],
[
1.3615222842960106,
1.3943083458018661,
2.0150958153960006... | [
[
5.55200867,
0,
3.399624823276927e-16
],
[
-0.06676947227660877,
5.551607164535967,
3.399624823276927e-16
],
[
0,
0,
7.836327
]
] | [
57,
57,
57,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.694066 | 0 | 0.026711 | 38 | 38 | [
"La",
"O",
"Ti"
] |
mp-23482 | mp-23482 | BaBiO3 | # generated using pymatgen
data_BaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21952628
_cell_length_b 6.21952628
_cell_length_c 6.21952601
_cell_angle_alpha 60.59562958
_cell_angle_beta 60.59562958
_cell_angle_gamma 60.59562934
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27543594
_cell_length_b 6.27543594
_cell_length_c 15.16572670
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.404129596547934,
3.8386671506412715,
9.248868949931206
],
[
1.7983994868281825,
1.2774410588205123,
3.077861268153593
],
[
0,
0,
0
],
[
3.6012645416880575,
2.558054104730892,
6.163365109042399
],
[
4.658942081717099,
1.5584586505498301,
... | [
[
5.418304286194941,
0,
3.0536021040423997
],
[
1.784224797181175,
5.1161082094617845,
3.0536021040423997
],
[
0,
0,
6.21952601
]
] | [
56,
56,
83,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.232018 | 0.0795 | 0.00141 | 148 | 148 | [
"Ba",
"Bi",
"O"
] |
mp-570778 | mp-570778 | Cl2 | # generated using pymatgen
data_Cl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.76580900
_cell_length_b 11.76580900
_cell_length_c 8.20352500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_Cl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.76580900
_cell_length_b 11.76580900
_cell_length_c 8.20352500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
5.243955692800001,
4.0531211817470005,
7.131233303282001
],
[
2.9595693072,
9.936025681747001,
10.517480196718001
],
[
5.243955692800001,
1.2483288032820001,
9.936025681747001
],
[
5.2439556928,
10.517480196718001,
1.8297833182530006
],
[
7.06133... | [
[
8.203525,
0,
5.023210316487646e-16
],
[
-7.204480165614561e-16,
11.765809,
7.204480165614561e-16
],
[
0,
0,
11.765809
]
] | [
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | 0.034978 | 2.6885 | 0.034978 | 138 | 138 | [
"Cl"
] |
mp-1215658 | mp-1215658 | ZnFe4CoO8 | # generated using pymatgen
data_ZnFe4CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05297683
_cell_length_b 6.05297683
_cell_length_c 6.05297701
_cell_angle_alpha 60.00817500
_cell_angle_beta 60.00817500
_cell_angle_gamma 60.00816675
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_ZnFe4CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05372442
_cell_length_b 6.05372442
_cell_length_c 14.82578902
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
6.98158417460526,
4.937029634218526,
12.090465151901144
],
[
2.636033038714159,
1.8640716638851855,
4.564990523176727
],
[
6.117475940866632,
2.4993624789535125,
10.594033084738143
],
[
6.97835494973264,
4.934746086746639,
9.102456112958732
],
[
... | [
[
5.2424634713228455,
0,
3.0257404476198
],
[
1.747200755128192,
4.942743445641687,
3.0257404476198
],
[
0,
0,
6.05297701
]
] | [
30,
26,
26,
26,
26,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.598322 | 1.468 | 0.067353 | 160 | 160 | [
"Co",
"Fe",
"O",
"Zn"
] |
mp-759897 | mp-759897 | Cu2OF2 | # generated using pymatgen
data_Cu2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48957433
_cell_length_b 6.48957433
_cell_length_c 6.48957433
_cell_angle_alpha 127.84107100
_cell_angle_beta 127.84107100
_cell_angle_gamma 76.88262850
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Cu2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70585800
_cell_length_b 5.70585800
_cell_length_c 10.16585800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.330835694198829,
0.6219606534930833,
-0.8860001786171139
],
[
1.7683770965306185,
0.6219606534930833,
0.3681967019596413
],
[
3.7169682873166723,
3.109803267465417,
1.1045901059517171
],
[
4.330835694198828,
0.6219606534930828,
2.3587869863828854
],
... | [
[
5.12491719533642,
0,
-2.50839376115351
],
[
-1.227734813764313,
4.975685227944667,
-2.508393760862338
],
[
0,
0,
6.48957433
]
] | [
29,
29,
29,
29,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.434473 | 0 | 0.030409 | 141 | 141 | [
"Cu",
"O",
"F"
] |
mp-10221 | mp-10221 | Pr3(NiGe)4 | # generated using pymatgen
data_Pr3(NiGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.43298043
_cell_length_b 12.43298043
_cell_length_c 12.43298043
_cell_angle_alpha 160.77218611
_cell_angle_beta 160.60804280
_cell_angle_gamma 27.44099477
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Pr3(NiGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15281600
_cell_length_b 4.18793000
_cell_length_c 24.15639400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
0
],
[
2.6376076457847,
0.6128413179605532,
3.138506178882627
],
[
1.3374101723186815,
3.5135360771063953,
7.895588496803463
],
[
1.7898233229217733,
1.857975696922005,
10.566472973687064
],
[
2.1851944951816082,
2.268401698144944,
... | [
[
4.094491898951244,
0,
-0.693553763327319
],
[
-0.11947408084786132,
4.126377395066949,
-0.7053319909865889
],
[
0,
0,
12.432980429999999
]
] | [
59,
59,
59,
28,
28,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.641646 | 0 | 0.057535 | 71 | 71 | [
"Ge",
"Ni",
"Pr"
] |
mp-517 | mp-517 | TaSi2 | # generated using pymatgen
data_TaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80602994
_cell_length_b 4.80602994
_cell_length_c 6.60370000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999915
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80602994
_cell_length_b 4.80602994
_cell_length_c 6.60370000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-1.2015075004366618,
2.081072000781939,
5.5030811321
],
[
2.4030150008733253,
2.2328470090074977e-16,
1.1006188679
],
[
1.2015075004366629,
2.08107200078194,
3.301850000000001
],
[
-1.2559285811614398,
3.4998761344670397,
3.3018500000000004
],
[
... | [
[
4.806030001746651,
0,
1.3614374959079418e-15
],
[
-2.4030150008733244,
4.162144001563879,
2.942844591313673e-16
],
[
0,
0,
6.6037
]
] | [
73,
73,
73,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.430075 | 0 | 0 | 180 | 180 | [
"Ta",
"Si"
] |
mp-1186074 | mp-1186074 | Na3Pd | # generated using pymatgen
data_Na3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11349926
_cell_length_b 5.11349926
_cell_length_c 5.11349926
_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_Na3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23158000
_cell_length_b 7.23158000
_cell_length_c 7.23158000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
4.428420261392929,
3.131365996774843,
7.67024889
],
[
1.476140087130976,
1.0437886655916147,
2.5567496299999988
],
[
2.952280174261953,
2.0875773311832284,
5.113499259999999
],
[
0,
0,
0
]
] | [
[
4.428420261392929,
0,
2.5567496299999997
],
[
1.476140087130975,
4.175154662366457,
2.55674963
],
[
0,
0,
5.113499259999999
]
] | [
11,
11,
11,
46
] | [
1,
1,
1
] | -0.022183 | 0 | 0 | 225 | 225 | [
"Na",
"Pd"
] |
mp-1213815 | mp-1213815 | Ce3TiSb5 | # generated using pymatgen
data_Ce3TiSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33240542
_cell_length_b 9.33240542
_cell_length_c 6.23461800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999586
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce3TiSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33240542
_cell_length_b 9.33240542
_cell_length_c 6.23461800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.675963500000001,
3.0859641911643574,
1.7816819591697979
],
[
1.5586545000000027,
4.996136318135292,
2.8845201668448572
],
[
4.6759635,
2.9898687927806774e-17,
5.76904105569766
],
[
1.5586545000000007,
1.4850842875772429e-16,
3.5633643643023407
],
[... | [
[
6.234618,
0,
3.8176024888032364e-16
],
[
3.0942877031486204e-15,
8.082100509299652,
-4.666203293985345
],
[
0,
0,
9.33240542
]
] | [
58,
58,
58,
58,
58,
58,
22,
22,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | [
1,
1,
1
] | -1.012239 | 0 | 0 | 193 | 193 | [
"Ce",
"Sb",
"Ti"
] |
mp-1217894 | mp-1217894 | TaRe | # generated using pymatgen
data_TaRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.80338206
_cell_length_b 2.80338206
_cell_length_c 4.46767100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.42693730
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TaRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19877400
_cell_length_b 4.60474199
_cell_length_c 4.46767100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta... | [
[
0.912483105553319,
1.3135499039781593,
2.2338355
],
[
0,
0,
0
]
] | [
[
2.80338206,
0,
1.7165764332830567e-16
],
[
-0.9784158488933621,
2.6270998079563186,
1.7165764332830567e-16
],
[
0,
0,
4.467671
]
] | [
73,
75
] | [
1,
1,
1
] | -0.199886 | 0 | 0 | 65 | 65 | [
"Re",
"Ta"
] |
mp-759097 | mp-759097 | VF3 | # generated using pymatgen
data_VF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14574400
_cell_length_b 5.40239500
_cell_length_c 7.49533200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF3... | # generated using pymatgen
data_VF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14574400
_cell_length_b 5.40239500
_cell_length_c 7.49533200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF3... | [
[
-1.6540064361199164e-16,
2.7011975,
1.6540064361199164e-16
],
[
-1.6540064361199164e-16,
2.7011975,
3.747666
],
[
2.572872,
0,
1.5754297297079243e-16
],
[
2.572872,
0,
3.747666
],
[
0.6227739590879997,
2.8539069994650004,
5.621499
],
... | [
[
5.145744,
0,
3.1508594594158487e-16
],
[
-3.3080128722398327e-16,
5.402395,
3.3080128722398327e-16
],
[
0,
0,
7.495332
]
] | [
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.212619 | 1.6888 | 0.009434 | 62 | 62 | [
"F",
"V"
] |
mp-541754 | mp-541754 | TiCu2Te3 | # generated using pymatgen
data_TiCu2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.17754116
_cell_length_b 10.17754116
_cell_length_c 7.16149145
_cell_angle_alpha 83.61493394
_cell_angle_beta 83.61493394
_cell_angle_gamma 22.70983489
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_TiCu2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.95665999
_cell_length_b 4.00763000
_cell_length_c 7.16149145
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.51308638
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.3217980383394412,
3.1205657476866344,
6.582113129955609
],
[
2.4474520177570294,
3.9947052509535794,
2.0099531422709713
],
[
1.1146944841275201,
0.5160136833633855,
5.550806543095102
],
[
2.65455557196895,
6.599257315276828,
3.041259729131476
],
[
... | [
[
3.929186234083166,
0,
-0.789046094155555
],
[
-0.1599361779866954,
7.115270998640214,
-0.7964287936178653
],
[
0,
0,
10.17754116
]
] | [
22,
22,
29,
29,
29,
29,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -0.607936 | 0 | 0 | 12 | 12 | [
"Ti",
"Cu",
"Te"
] |
mp-1516766 | mp-1516766 | KBaPrBiO6 | # generated using pymatgen
data_KBaPrBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31668213
_cell_length_b 6.31668213
_cell_length_c 6.31668213
_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_KBaPrBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93313754
_cell_length_b 8.93313754
_cell_length_c 8.93313754
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.4704071922112,
3.8681620214641987,
9.475023195
],
[
1.8234690640703999,
1.289387340488067,
3.1583410650000014
],
[
3.6469381281407998,
2.578774680976133,
6.31668213
],
[
0,
0,
0
],
[
2.691999231836047,
3.9292622193679074,
4.662679443476... | [
[
5.4704071922112,
0,
3.1583410649999997
],
[
1.8234690640703992,
5.157549361952265,
3.1583410650000006
],
[
0,
0,
6.31668213
]
] | [
19,
56,
59,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.317666 | 0 | 0.060034 | 216 | 216 | [
"Ba",
"Bi",
"K",
"O",
"Pr"
] |
mp-1218359 | mp-1218359 | SrAl3Ag | # generated using pymatgen
data_SrAl3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36123100
_cell_length_b 4.36123100
_cell_length_c 6.57168901
_cell_angle_alpha 70.62074696
_cell_angle_beta 70.62074696
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SrAl3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36123100
_cell_length_b 4.36123100
_cell_length_c 11.60636599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.589037416067454,
4.0643323596540455,
3.6317301734494727
],
[
2.96125389356957,
1.0239256186846104,
1.8469738173584824
],
[
0.6496706293379138,
3.0651876621774377,
1.846973484897184
],
[
1.3966932168853892,
1.5816596468281556,
3.97071960590695
],
[
... | [
[
4.114136205238613,
0,
-1.4471417069885821
],
[
-0.5090303232246995,
4.082524086985654,
-1.447142371911179
],
[
0,
0,
6.5716893424613065
]
] | [
38,
13,
13,
13,
47
] | [
1,
1,
1
] | -0.280752 | 0 | 0 | 107 | 107 | [
"Ag",
"Al",
"Sr"
] |
mp-1188469 | mp-1188469 | La5Ge3 | # generated using pymatgen
data_La5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07861146
_cell_length_b 9.07861146
_cell_length_c 6.88558300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999607
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07861146
_cell_length_b 9.07861146
_cell_length_c 6.88558300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
6.8855830000000005,
2.6207694889353426,
4.5393055502376525
],
[
2.006759206488127e-15,
5.241538977870687,
-3.5952469847663966e-7
],
[
3.442791500000002,
5.241538977870687,
-3.5952469847663966e-7
],
[
3.4427915000000007,
2.6207694889353426,
4.539305550237... | [
[
6.885583,
0,
4.2162035906067144e-16
],
[
3.01013880973219e-15,
7.862308466806029,
-4.539306269287047
],
[
0,
0,
9.07861146
]
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.695436 | 0 | 0 | 193 | 193 | [
"Ge",
"La"
] |
mp-1220258 | mp-1220258 | NdGa2Ni3 | # generated using pymatgen
data_NdGa2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89245617
_cell_length_b 8.89245617
_cell_length_c 4.14963100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000130
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NdGa2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89245617
_cell_length_b 8.89245617
_cell_length_c 4.14963100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.074815500000002,
5.134061896251973,
1.1648816980985692e-7
],
[
2.074815500000001,
2.567030948125986,
4.446228143244086
],
[
0,
0,
0
],
[
1.5212118032487465e-15,
3.9733172443140523,
2.29399590078278
],
[
2.9484163011515766e-15,
7.70109284437... | [
[
4.149631,
0,
2.5409161608963154e-16
],
[
2.9484163011515766e-15,
7.70109284437796,
-4.446227910267747
],
[
0,
0,
8.89245617
]
] | [
60,
60,
60,
31,
31,
31,
31,
31,
31,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.519521 | 0 | 0 | 189 | 189 | [
"Ga",
"Nd",
"Ni"
] |
mp-1215784 | mp-1215784 | Zn4CdS5 | # generated using pymatgen
data_Zn4CdS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92791683
_cell_length_b 3.92791683
_cell_length_c 32.33541100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001400
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Zn4CdS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92791683
_cell_length_b 3.92791683
_cell_length_c 32.33541100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.963957999406891,
1.1338919995584007,
16.118361662814
],
[
1.963957999406891,
1.1338919995584007,
9.710808954465005
],
[
1.963957999406891,
1.1338919995584007,
3.2968861701490053
],
[
3.727419854691871e-16,
2.267783999116802,
0.15934890540800553
],
... | [
[
3.9279159988137815,
0,
1.1126880438986647e-15
],
[
-1.9639579994068903,
3.401675998675202,
2.405155386588259e-16
],
[
0,
0,
32.335411
]
] | [
30,
30,
30,
30,
30,
30,
30,
30,
48,
48,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.001052 | 1.5458 | 0.026221 | 156 | 156 | [
"Cd",
"S",
"Zn"
] |
mp-14205 | mp-14205 | K3Cu3As2 | # generated using pymatgen
data_K3Cu3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64933604
_cell_length_b 7.64933604
_cell_length_c 7.64933582
_cell_angle_alpha 44.59344471
_cell_angle_beta 44.59344471
_cell_angle_gamma 44.59344773
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K3Cu3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80436577
_cell_length_b 5.80436577
_cell_length_c 20.62859867
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.6795817651374272,
0.4364720023314721,
5.992074158333207
],
[
6.924470613569617,
4.44734939757982,
6.061651374670641
],
[
3.802026189353522,
2.441910699955646,
6.026862766501923
],
[
3.802026189353522,
2.441910699955646,
2.202194856501924
],
[
1... | [
[
5.370381474031816,
0,
2.202194856501923
],
[
2.2336709046752277,
4.883821399911292,
2.202194856501923
],
[
0,
0,
7.64933582
]
] | [
19,
19,
19,
29,
29,
29,
33,
33
] | [
1,
1,
1
] | -0.308048 | 1.3542 | 0 | 166 | 166 | [
"K",
"Cu",
"As"
] |
mp-1183888 | mp-1183888 | Eu2CdSn | # generated using pymatgen
data_Eu2CdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61582933
_cell_length_b 5.61582933
_cell_length_c 5.61582933
_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_Eu2CdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94198200
_cell_length_b 7.94198200
_cell_length_c 7.94198200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.8634508630977455,
3.438979085263982,
8.423743994999999
],
[
1.6211502876992478,
1.1463263617546586,
2.8079146649999984
],
[
3.242300575398497,
2.292652723509321,
5.615829329999999
],
[
0,
0,
0
]
] | [
[
4.863450863097745,
0,
2.8079146649999998
],
[
1.6211502876992494,
4.5853054470186425,
2.8079146649999998
],
[
0,
0,
5.61582933
]
] | [
63,
63,
48,
50
] | [
1,
1,
1
] | -0.556543 | 0 | 0 | 225 | 225 | [
"Cd",
"Eu",
"Sn"
] |
mp-1103178 | mp-1103178 | CsNdCdTe3 | # generated using pymatgen
data_CsNdCdTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62976200
_cell_length_b 8.98071379
_cell_length_c 12.13927400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.93727053
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CsNdCdTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62976200
_cell_length_b 17.35448601
_cell_length_c 12.13927400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.3148809997255957,
4.294194017269193,
9.1044555
],
[
-2.800823545010551e-10,
4.383048985618766,
3.0348185000000005
],
[
0,
0,
0
],
[
0,
0,
6.069637
],
[
-5.116703571943636e-10,
8.007203652690956,
9.1044555
],
[
2.3148809999571838... | [
[
4.629762,
0,
2.8349116070570243e-16
],
[
-2.314881000554487,
8.677243002887959,
5.499101198490999e-16
],
[
0,
0,
12.139274
]
] | [
55,
55,
60,
60,
48,
48,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | -1.313835 | 1.5211 | 0 | 63 | 63 | [
"Cd",
"Cs",
"Nd",
"Te"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.