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-1018695 | mp-1018695 | EuBiAu | # generated using pymatgen
data_EuBiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91516856
_cell_length_b 4.91516856
_cell_length_c 8.07299400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000756
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_EuBiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91516856
_cell_length_b 4.91516856
_cell_length_c 8.07299400
_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,
2.1035477546039996
],
[
0,
0,
6.140044754603999
],
[
1.1271570343445691e-15,
2.837773999318581,
0.29307390118200044
],
[
2.457583999173412,
1.4188869996592903,
4.3295709011820005
],
[
1.1271570343445691e-15,
2.837773999318581,
3.585... | [
[
4.915167998346823,
0,
1.3923537741554244e-15
],
[
-2.457583999173411,
4.256660998977872,
3.0096727221368524e-16
],
[
0,
0,
8.072994
]
] | [
63,
63,
83,
83,
79,
79
] | [
1,
1,
1
] | -0.712713 | 0 | 0 | 186 | 186 | [
"Au",
"Bi",
"Eu"
] |
mp-1173681 | mp-1173681 | Na3GdBr6 | # generated using pymatgen
data_Na3GdBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.97439748
_cell_length_b 7.97439748
_cell_length_c 7.97439731
_cell_angle_alpha 56.02756780
_cell_angle_beta 56.02756780
_cell_angle_gamma 56.02757403
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Na3GdBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49089358
_cell_length_b 7.49089358
_cell_length_c 20.09922075
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
6.201039860794825,
4.261317223115582,
12.267496629160632
],
[
4.420472730022206,
3.0377222210505077,
7.639916692515705
],
[
1.7317395500781043,
1.1900409828606358,
4.719357995749268
],
[
8.949228593459496,
6.1498559588390265,
7.101903242209955
],
[
... | [
[
6.613219915895144,
0,
3.5183522571489636
],
[
2.3706955752757635,
6.173692585913238,
3.5183522571489636
],
[
0,
0,
7.97439731
]
] | [
11,
11,
11,
64,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.031266 | 2.3445 | 0.002881 | 146 | 146 | [
"Br",
"Gd",
"Na"
] |
mp-16115 | mp-16115 | Pr2CuO4 | # generated using pymatgen
data_Pr2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99267570
_cell_length_b 6.99267570
_cell_length_c 5.58346500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.62946955
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Pr2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28090600
_cell_length_b 12.94998400
_cell_length_c 5.58346500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.1230634132045316,
5.49075714714,
0.6657869262481552
],
[
1.7668850941694352,
0.09270785286000001,
4.33280457942638
],
[
4.211859347856419,
2.69902464714,
3.335762482263647
],
[
0.6780891595175484,
2.88444035286,
1.6628290234108876
],
[
0,
0... | [
[
4.889948507373967,
0,
-1.9940841943254655
],
[
8.978896530176761e-16,
5.583465,
3.4188862702006385e-16
],
[
0,
0,
6.9926757
]
] | [
59,
59,
59,
59,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.87848 | 0 | 0.062535 | 64 | 64 | [
"Pr",
"Cu",
"O"
] |
mp-1183568 | mp-1183568 | CaTmZn2 | # generated using pymatgen
data_CaTmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06614007
_cell_length_b 5.06614007
_cell_length_c 5.06614007
_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_CaTmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16460400
_cell_length_b 7.16460400
_cell_length_c 7.16460400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9249373331668496,
2.0682430228279753,
5.0661400699999986
],
[
0,
0,
0
],
[
4.387405999750274,
3.1023645342419632,
7.599210104999999
],
[
1.4624686665834248,
1.0341215114139886,
2.533070035
]
] | [
[
4.387405999750274,
0,
2.5330700349999993
],
[
1.462468666583424,
4.136486045655951,
2.5330700349999993
],
[
0,
0,
5.066140069999999
]
] | [
20,
69,
30,
30
] | [
1,
1,
1
] | -0.289135 | 0 | 0.014829 | 225 | 225 | [
"Ca",
"Tm",
"Zn"
] |
mp-1105070 | mp-1105070 | Dy(CrGe)6 | # generated using pymatgen
data_Dy(CrGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11088900
_cell_length_b 5.11088814
_cell_length_c 8.32365500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999913
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Dy(CrGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11088857
_cell_length_b 5.11088857
_cell_length_c 8.32365500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
8.599999890002152e-7,
4.426159318130046,
2.084834191505001
],
[
1.2777225893021118,
2.213079659065023,
2.084834191505001
],
[
3.8331669079063464,
2.213079659065023,
2.084834191505002
],
[
8.599999890002152e-7,
4.426159318130046,
... | [
[
5.110888637208469,
0,
1.4477969187825829e-15
],
[
-2.5554434586042456,
4.426159318130046,
3.129516400725585e-16
],
[
0,
0,
8.323655
]
] | [
66,
24,
24,
24,
24,
24,
24,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.193903 | 0 | 0.02066 | 191 | 191 | [
"Cr",
"Dy",
"Ge"
] |
mp-1220469 | mp-1220469 | Nb4Fe3Si5 | # generated using pymatgen
data_Nb4Fe3Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90008605
_cell_length_b 4.90008605
_cell_length_c 7.65986600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.38143922
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nb4Fe3Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94582800
_cell_length_b 8.46062400
_cell_length_c 7.65986600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.018736034513601507,
2.8534913720117245,
6.235444978506001
],
[
2.457577694677454,
1.4278174062232136,
5.214591657088
],
[
2.457577694677454,
1.4278174062232136,
2.445274342912
],
[
0.018736034513601507,
2.8534913720117245,
1.4244210214940003
],
[
... | [
[
4.90008605,
0,
3.0004373483395485e-16
],
[
-2.4040875728952416,
4.269801662753817,
3.0004373483395485e-16
],
[
0,
0,
7.659866
]
] | [
41,
41,
41,
41,
26,
26,
26,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.525947 | 0 | 0.061964 | 38 | 38 | [
"Fe",
"Nb",
"Si"
] |
mp-753781 | mp-753781 | EuHfO3 | # generated using pymatgen
data_EuHfO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13407900
_cell_length_b 4.13407900
_cell_length_c 4.13407900
_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_EuHfO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13407900
_cell_length_b 4.13407900
_cell_length_c 4.13407900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0670395,
2.0670395,
2.0670395000000004
],
[
0,
0,
0
],
[
2.0670395,
0,
1.2656966536930727e-16
],
[
-1.2656966536930727e-16,
2.0670395,
1.2656966536930727e-16
],
[
0,
0,
2.0670395
]
] | [
[
4.134079,
0,
2.5313933073861454e-16
],
[
-2.5313933073861454e-16,
4.134079,
2.5313933073861454e-16
],
[
0,
0,
4.134079
]
] | [
63,
72,
8,
8,
8
] | [
1,
1,
1
] | -3.71888 | 0.5973 | 0 | 221 | 221 | [
"Eu",
"Hf",
"O"
] |
mp-27468 | mp-27468 | U2BiN2 | # generated using pymatgen
data_U2BiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87500352
_cell_length_b 6.87500352
_cell_length_c 6.87500352
_cell_angle_alpha 147.04777613
_cell_angle_beta 147.04777613
_cell_angle_gamma 47.29304705
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U2BiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89971600
_cell_length_b 3.89971600
_cell_length_c 12.59551999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1597482490669828,
1.266049087596722,
3.9212472238335696
],
[
2.2527247065825615,
2.4592061782976855,
0.7417275324975627
],
[
0,
0,
0
],
[
0.6895591011310624,
2.79393865548215,
2.331481608970753
],
[
2.7229104420489394,
0.9313128851607168,
... | [
[
3.7395861125078778,
0,
-1.1060201503949156
],
[
-0.3271165693278758,
3.725251540642867,
-1.106020151240691
],
[
0,
0,
6.875003520000001
]
] | [
92,
92,
83,
7,
7
] | [
1,
1,
1
] | -1.263831 | 0 | 0 | 139 | 139 | [
"U",
"Bi",
"N"
] |
mp-28879 | mp-28879 | Ca5P8 | # generated using pymatgen
data_Ca5P8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89475716
_cell_length_b 6.89475716
_cell_length_c 7.51671781
_cell_angle_alpha 80.97725046
_cell_angle_beta 80.97725046
_cell_angle_gamma 119.64125153
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ca5P8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93211000
_cell_length_b 11.92042600
_cell_length_c 7.51671781
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.17757920
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5925485447207979,
2.882387348108708,
2.6770774529990096
],
[
-1.795709286397782,
4.754434518183656,
2.6770774529990096
],
[
4.980806375839377,
1.0103401780337606,
2.6770774529990096
],
[
3.317775364953221,
1.9291818520891584,
6.435436357999009
],
[... | [
[
6.809442467407292,
0,
-1.0812814520009915
],
[
-3.6243453779656964,
5.764774696217416,
-1.0812814520009915
],
[
0,
0,
7.51671781
]
] | [
20,
20,
20,
20,
20,
15,
15,
15,
15,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.903737 | 1.1926 | 0 | 12 | 12 | [
"Ca",
"P"
] |
mp-1227081 | mp-1227081 | CaThV2O8 | # generated using pymatgen
data_CaThV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13533665
_cell_length_b 6.13533665
_cell_length_c 6.13533665
_cell_angle_alpha 106.27778352
_cell_angle_beta 106.27778352
_cell_angle_gamma 116.06630378
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CaThV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36089800
_cell_length_b 7.36089800
_cell_length_c 6.49644400
_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
],
[
3.589379815456824,
1.2176940048105862,
1.3479670678989157
],
[
-1.0106522385081171,
3.6530820144317593,
1.3479670676265016
],
[
1.2893637884743534,
2.4353880096211724,
-1.7197012572372912
],
[
-2.0554730117513165,
3.6691994122794... | [
[
5.889395842439294,
0,
-1.7197012569648775
],
[
-3.310668265490587,
4.870776019242345,
-1.719701257509705
],
[
0,
0,
6.13533665
]
] | [
20,
90,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.166548 | 3.0566 | 0 | 119 | 119 | [
"Ca",
"O",
"Th",
"V"
] |
mvc-13941 | mvc-13941 | CoF4 | # generated using pymatgen
data_CoF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44687903
_cell_length_b 6.44687903
_cell_length_c 6.44687903
_cell_angle_alpha 128.54641116
_cell_angle_beta 128.54641116
_cell_angle_gamma 75.74152043
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CoF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59692800
_cell_length_b 5.59692800
_cell_length_c 10.17830000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
1.3504166407369875,
4.904348674826733,
2.802603689983582
],
[
4.456804017141231,
2.4521743374133664,
-3.6442753399586834
],
[
2.0042660367341294,
1.3466115373905516,
-0.267351968683955
],
[
1.0912664193438313,
0.190033702452187,
4.28472214010475
],
[... | [
[
5.042127595696983,
0,
-2.4295168932672992
],
[
-1.170647157111504,
4.904348674826733,
-2.429516893382768
],
[
0,
0,
6.44687903
]
] | [
27,
27,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.719927 | 1.617 | 0.00726 | 140 | 140 | [
"Co",
"F"
] |
mp-1183669 | mp-1183669 | CdIn | # generated using pymatgen
data_CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31750063
_cell_length_b 3.31750063
_cell_length_c 5.46055700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001249
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31750063
_cell_length_b 3.31750063
_cell_length_c 5.46055700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
0,
0,
2.7302785
],
[
3.213170469066194e-16,
1.9153600022984671,
4.486826394885844e-16
]
] | [
[
3.3175000037013644,
0,
9.397712656958698e-16
],
[
-1.6587500018506818,
2.8730400034477004,
2.031383263849414e-16
],
[
0,
0,
5.460557
]
] | [
48,
49
] | [
1,
1,
1
] | 0.039309 | 0 | 0.039309 | 187 | 187 | [
"Cd",
"In"
] |
mp-1224416 | mp-1224416 | GdYAl4 | # generated using pymatgen
data_GdYAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58384265
_cell_length_b 5.58384265
_cell_length_c 5.58384265
_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_GdYAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89674601
_cell_length_b 7.89674601
_cell_length_c 7.89674601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.8357495856350186,
3.41939132412256,
8.375763974999998
],
[
0,
0,
0
],
[
3.2238298332569544,
3.98866526932778,
5.5838426499999985
],
[
2.418166549709176,
1.7099053847291594,
4.188392909102474
],
[
2.418166549709176,
1.7099053847291594,
6... | [
[
4.835749585635019,
0,
2.7919213249999992
],
[
1.6119165285450057,
4.559188432163413,
2.7919213249999992
],
[
0,
0,
5.583842649999999
]
] | [
64,
39,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.528177 | 0 | 0.00299 | 216 | 216 | [
"Al",
"Gd",
"Y"
] |
mp-1222555 | mp-1222555 | LuFe2Co2B | # generated using pymatgen
data_LuFe2Co2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01463109
_cell_length_b 5.01463109
_cell_length_c 6.84280100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.20617121
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_LuFe2Co2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99899600
_cell_length_b 8.69460401
_cell_length_c 6.84280100
_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,
0.01948145444699954
],
[
0,
0,
3.3806995196519996
],
[
1.2497490009604584,
2.1736510016092705,
4.885383559945001
],
[
-1.2497490009604575,
2.1736510016092705,
4.885383559945
],
[
7.28539579069389e-17,
2.8888778217827915,
0.021486395... | [
[
4.998996003841832,
0,
1.4161003154476354e-15
],
[
-2.499498001920915,
4.347302003218541,
3.070575956636651e-16
],
[
0,
0,
6.842801
]
] | [
71,
71,
26,
26,
26,
26,
27,
27,
27,
27,
5,
5
] | [
1,
1,
1
] | -0.321871 | 0 | 0.008265 | 35 | 35 | [
"B",
"Co",
"Fe",
"Lu"
] |
mp-1111225 | mp-1111225 | K2NaSbBr6 | # generated using pymatgen
data_K2NaSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06385563
_cell_length_b 8.06385563
_cell_length_c 8.06385563
_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_K2NaSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.40401400
_cell_length_b 11.40401400
_cell_length_c 11.40401400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.32783460934339,
1.6460276377474494,
4.031927815000001
],
[
6.98350382803017,
4.938082913242346,
12.095783445000002
],
[
4.65566921868678,
3.2920552754948975,
8.06385563
],
[
0,
0,
0
],
[
3.4727521279336244,
4.964952668400937,
6.01498312... | [
[
6.98350382803017,
0,
4.031927815000001
],
[
2.32783460934339,
6.584110550989795,
4.031927815000001
],
[
0,
0,
8.06385563
]
] | [
19,
19,
11,
51,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.555082 | 2.5732 | 0.028805 | 225 | 225 | [
"Br",
"K",
"Na",
"Sb"
] |
mp-865598 | mp-865598 | YGa3 | # generated using pymatgen
data_YGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30194571
_cell_length_b 6.30194571
_cell_length_c 4.58189600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999701
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30194571
_cell_length_b 6.30194571
_cell_length_c 4.58189600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
1.1454740000000014,
3.638430161709972,
-1.8987272821587986e-7
],
[
3.436422000000001,
1.8192150808549867,
3.150972760063635
],
[
3.436422000000002,
4.651965821276549,
-1.7554954475248754
],
[
3.4364220000000008,
1.6113588425768184,
-8.408931497955601e-8
... | [
[
4.581896,
0,
2.805602135213031e-16
],
[
2.0894969745531776e-15,
5.457645242564958,
-3.150973139809093
],
[
0,
0,
6.30194571
]
] | [
39,
39,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | -0.537339 | 0 | 0.000406 | 194 | 194 | [
"Ga",
"Y"
] |
mp-1228507 | mp-1228507 | Ba2(CaAl3)3 | # generated using pymatgen
data_Ba2(CaAl3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.38035223
_cell_length_b 12.38035223
_cell_length_c 12.38035293
_cell_angle_alpha 27.14474035
_cell_angle_beta 27.14474035
_cell_angle_gamma 27.14473987
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_Ba2(CaAl3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81067813
_cell_length_b 5.81067813
_cell_length_c 35.75145034
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
4.138672413359639,
2.482338562086603,
7.617316547802252
],
[
1.8019177223532454,
1.0807740746684786,
4.91637077883137
],
[
5.674658786613553,
3.403609400740055,
13.635239755188117
],
[
2.6382194332169706,
1.5823803336501623,
1.4522053702540003
],
[
... | [
[
5.648410732218414,
0,
1.3636121443127107
],
[
2.659607297064978,
4.9830746357283155,
1.3636121443127107
],
[
0,
0,
12.38035293
]
] | [
56,
56,
20,
20,
20,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | [
1,
1,
1
] | -0.288932 | 0 | 0.005036 | 160 | 160 | [
"Al",
"Ba",
"Ca"
] |
mp-1078191 | mp-1078191 | Ba2TeO | # generated using pymatgen
data_Ba2TeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12368400
_cell_length_b 5.12368400
_cell_length_c 10.16294900
_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_Ba2TeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12368400
_cell_length_b 5.12368400
_cell_length_c 10.16294900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.561842,
0,
8.453896681415
],
[
-1.5686758026106268e-16,
2.561842,
1.7090523185850002
],
[
2.561842,
2.561842,
5.0814745
],
[
0,
0,
5.0814745
],
[
-1.5686758026106268e-16,
2.561842,
8.135064645387
],
[
2.561842,
0,
2.0278... | [
[
5.123684,
0,
3.1373516052212537e-16
],
[
-3.1373516052212537e-16,
5.123684,
3.1373516052212537e-16
],
[
0,
0,
10.162949
]
] | [
56,
56,
56,
56,
52,
52,
8,
8
] | [
1,
1,
1
] | -2.438923 | 1.783 | 0 | 129 | 129 | [
"Ba",
"O",
"Te"
] |
mp-1213960 | mp-1213960 | Ce2Ni3Ge5 | # generated using pymatgen
data_Ce2Ni3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18416497
_cell_length_b 8.18416497
_cell_length_c 8.18416497
_cell_angle_alpha 137.43973174
_cell_angle_beta 106.93903900
_cell_angle_gamma 88.40007392
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Ce2Ni3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94052800
_cell_length_b 9.74325400
_cell_length_c 11.73462200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
4.068436599156441,
6.735362711608273,
5.922629642913725
],
[
3.7259317442630397,
0.7607839218273851,
6.802009958704704
],
[
5.630722200666129,
2.7350290683820666,
10.095630427831576
],
[
2.1636461427533535,
4.761117565053591,
2.6290091737868506
],
[
... | [
[
5.535485692198322,
0,
2.1559849443510504
],
[
2.25888265122116,
7.496146633435658,
2.3844896884277804
],
[
0,
0,
8.184164968839598
]
] | [
58,
58,
58,
58,
28,
28,
28,
28,
28,
28,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.648996 | 0 | 0 | 72 | 72 | [
"Ce",
"Ge",
"Ni"
] |
mp-1186959 | mp-1186959 | Sc2TlZn | # generated using pymatgen
data_Sc2TlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93710864
_cell_length_b 4.93710864
_cell_length_c 4.93710864
_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_Sc2TlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98212600
_cell_length_b 6.98212600
_cell_length_c 6.98212600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.27566150348364,
3.023349243171551,
7.405662959999999
],
[
1.4252205011612131,
1.0077830810571833,
2.468554319999999
],
[
2.8504410023224267,
2.0155661621143675,
4.937108639999999
],
[
0,
0,
0
]
] | [
[
4.275661503483641,
0,
2.4685543199999995
],
[
1.4252205011612125,
4.031132324228735,
2.46855432
],
[
0,
0,
4.937108639999999
]
] | [
21,
21,
81,
30
] | [
1,
1,
1
] | -0.307714 | 0 | 0 | 225 | 225 | [
"Sc",
"Tl",
"Zn"
] |
mp-1210815 | mp-1210815 | Lu3Co2Si3 | # generated using pymatgen
data_Lu3Co2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48318785
_cell_length_b 5.48318785
_cell_length_c 13.33903800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.61275146
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Lu3Co2Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05364800
_cell_length_b 10.18966800
_cell_length_c 13.33903800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
-3.9585378958159806e-16,
3.6816900821389487,
10.004278500000002
],
[
2.0268239993186326,
1.4131439165477255,
3.3347595000000023
],
[
6.103710155465756e-16,
0.8155606471737692,
11.838222817506
],
[
2.026823999318633,
4.279273351512906,
1.5008151824940026
... | [
[
4.053647998637266,
0,
1.1483050206826158e-15
],
[
-2.0268239993186334,
5.094833998686674,
3.3574842248130786e-16
],
[
0,
0,
13.339038
]
] | [
71,
71,
71,
71,
71,
71,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.761631 | 0 | 0 | 63 | 63 | [
"Co",
"Lu",
"Si"
] |
mp-1307318 | mp-1307318 | Li2VO2F | # generated using pymatgen
data_Li2VO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15381902
_cell_length_b 5.88144426
_cell_length_c 5.15815960
_cell_angle_alpha 108.06109111
_cell_angle_beta 113.73609439
_cell_angle_gamma 90.00893574
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2VO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.44365357
_cell_length_b 4.15381902
_cell_length_c 5.88144426
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.80065586
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.0004313030959132961,
2.9748258034811217,
-0.09600997848392352
],
[
0.00012037747917877419,
2.9820762208335627,
2.8641278042282536
],
[
2.0771991452244696,
4.424478336173231,
1.339420270973429
],
[
2.0771314617552066,
1.4762107403715783,
4.3849875941814... | [
[
4.153818969483488,
0,
-0.000647821653439993
],
[
-2.076535216373466,
4.442657691446631,
-1.5991887289694904
],
[
0,
0,
5.88144426
]
] | [
3,
3,
3,
3,
23,
23,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.653917 | 1.1283 | 0.063918 | 8 | 8 | [
"F",
"Li",
"O",
"V"
] |
mp-1111949 | mp-1111949 | K2AlAgF6 | # generated using pymatgen
data_K2AlAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03307607
_cell_length_b 6.03307607
_cell_length_c 6.03307607
_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_K2AlAgF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53205800
_cell_length_b 8.53205800
_cell_length_c 8.53205800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.741599046527995,
1.2314964959079706,
3.0165380350000004
],
[
5.224797139583985,
3.694489487723912,
9.049614105000002
],
[
0,
0,
0
],
[
3.48319809305599,
2.4629929918159412,
6.033076070000001
],
[
2.4904483213560096,
3.8669531829968475,
... | [
[
5.224797139583985,
0,
3.0165380350000013
],
[
1.741599046527995,
4.9259859836318824,
3.016538035000001
],
[
0,
0,
6.03307607
]
] | [
19,
19,
13,
47,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -3.052642 | 3.0677 | 0.007038 | 225 | 225 | [
"Ag",
"Al",
"F",
"K"
] |
mp-1219066 | mp-1219066 | SmCuSi | # generated using pymatgen
data_SmCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09804245
_cell_length_b 4.09804245
_cell_length_c 4.08900600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000730
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09804245
_cell_length_b 4.09804245
_cell_length_c 4.08900600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.089006000000001,
2.3660057376154504,
3.0145052010518214e-7
],
[
2.044503,
1.1830028688077252,
2.0490213757252604
],
[
2.044503,
0,
1.2518970273985806e-16
]
] | [
[
4.089006,
0,
2.503794054797161e-16
],
[
1.3587623262774123e-15,
3.5490086064231754,
-2.0490207728242202
],
[
0,
0,
4.09804245
]
] | [
62,
29,
14
] | [
1,
1,
1
] | -0.588831 | 0 | 0.029115 | 187 | 187 | [
"Cu",
"Si",
"Sm"
] |
mp-7337 | mp-7337 | NdAl3(BO3)4 | # generated using pymatgen
data_NdAl3(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96650044
_cell_length_b 5.96650044
_cell_length_c 5.96650074
_cell_angle_alpha 104.13751332
_cell_angle_beta 104.13751332
_cell_angle_gamma 104.13750555
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_NdAl3(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41214236
_cell_length_b 9.41214236
_cell_length_c 7.39099992
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
3.214786812801682,
4.897517494290572e-17,
1.8415674799148005
],
[
-0.8309187786721355,
2.4330280908994752,
2.6676157379433265
],
[
1.5320193641965862,
3.0422638220537848,
4.509183217858126
],
[
4.514145733598393,
2.73764595647663... | [
[
5.7857888952310095,
0,
-1.457317522141873
],
[
-1.8699014969048766,
5.47529191295326,
-1.457317522141873
],
[
0,
0,
5.96650074
]
] | [
60,
13,
13,
13,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.234371 | 5.3154 | 0.010968 | 155 | 155 | [
"Al",
"B",
"Nd",
"O"
] |
mp-754471 | mp-754471 | LiFe5O3F5 | # generated using pymatgen
data_LiFe5O3F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25886115
_cell_length_b 6.25886115
_cell_length_c 6.37873835
_cell_angle_alpha 59.94853340
_cell_angle_beta 59.94853340
_cell_angle_gamma 59.82799524
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiFe5O3F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.85004800
_cell_length_b 6.24258200
_cell_length_c 6.37873835
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.29232276
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.539957429262298,
3.2780430053946352,
4.64508090321865
],
[
1.943391861874535,
3.2954343550055736,
6.229894576914609
],
[
5.246624837510748,
0.02805255564462505,
3.4022694510068634
],
[
3.619485381271191,
0.674568259376674,
6.263909208205351
],
[
... | [
[
5.426669820360812,
0,
3.08562549093808
],
[
1.8634985975024065,
5.145369707378024,
3.037414434429796
],
[
0,
0,
6.314737502005511
]
] | [
3,
26,
26,
26,
26,
26,
8,
8,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.122877 | 1.6273 | 0.075267 | 8 | 8 | [
"F",
"Fe",
"Li",
"O"
] |
mp-980669 | mp-980669 | TmLuCo2 | # generated using pymatgen
data_TmLuCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63331436
_cell_length_b 4.63331436
_cell_length_c 4.63331436
_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_TmLuCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55249601
_cell_length_b 6.55249601
_cell_length_c 6.55249601
_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
],
[
2.6750452929861575,
1.891542666651667,
4.633314359999999
],
[
1.3375226464930785,
0.9457713333258329,
2.316657179999999
],
[
4.012567939479237,
2.8373139999775012,
6.94997154
]
] | [
[
4.012567939479237,
0,
2.3166571800000004
],
[
1.3375226464930783,
3.783085333303335,
2.31665718
],
[
0,
0,
4.633314359999999
]
] | [
69,
71,
27,
27
] | [
1,
1,
1
] | -0.251916 | 0 | 0 | 225 | 225 | [
"Tm",
"Lu",
"Co"
] |
mp-755588 | mp-755588 | Ho2TeO6 | # generated using pymatgen
data_Ho2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97794700
_cell_length_b 4.97794700
_cell_length_c 10.05393800
_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_Ho2TeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97794700
_cell_length_b 4.97794700
_cell_length_c 10.05393800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.4889735,
2.4889735,
3.3631528543180007
],
[
2.4889735,
2.4889735,
6.690785145682001
],
[
0,
0,
1.663816145682
],
[
0,
0,
8.390121854318
],
[
2.4889735,
2.4889735,
3.048113429937585e-16
],
[
0,
0,
5.026969
],
[
3.... | [
[
4.977947,
0,
3.048113429937585e-16
],
[
-3.048113429937585e-16,
4.977947,
3.048113429937585e-16
],
[
0,
0,
10.053938
]
] | [
67,
67,
67,
67,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.970925 | 2.5188 | 0.060991 | 136 | 136 | [
"Ho",
"O",
"Te"
] |
mp-755022 | mp-755022 | Li2CoOF3 | # generated using pymatgen
data_Li2CoOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35423586
_cell_length_b 5.35422563
_cell_length_c 6.03193741
_cell_angle_alpha 87.31725796
_cell_angle_beta 92.68262855
_cell_angle_gamma 118.84957873
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li2CoOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.21958042
_cell_length_b 5.44706200
_cell_length_c 6.03193741
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.11631324
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.543159959458583,
3.3918660951350788,
4.475190197855525
],
[
5.641357437159364,
3.2259042889700913,
1.4592278828872842
],
[
2.7888217096139627,
1.5749823221859292,
5.228824129729
],
[
2.7229479259773655,
1.6862782727018033,
2.2128662460310826
],
[
... | [
[
5.3483574977588555,
0,
0.25060760785645564
],
[
2.5745741606371553,
4.687921760493411,
0.25059749276838195
],
[
0,
0,
6.03193741
]
] | [
3,
3,
3,
3,
27,
27,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.467851 | 1.1835 | 0.07678 | 9 | 9 | [
"Co",
"F",
"Li",
"O"
] |
mp-866005 | mp-866005 | Dy2TlCd | # generated using pymatgen
data_Dy2TlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33173928
_cell_length_b 5.33173928
_cell_length_c 5.33173928
_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_Dy2TlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54021800
_cell_length_b 7.54021800
_cell_length_c 7.54021800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5391405542784506,
1.088336723129513,
2.6658696399999995
],
[
4.617421662835354,
3.2650101693885407,
7.99760892
],
[
0,
0,
0
],
[
3.0782811085569026,
2.1766734462590267,
5.33173928
]
] | [
[
4.617421662835352,
0,
2.6658696400000004
],
[
1.539140554278452,
4.353346892518055,
2.6658696400000004
],
[
0,
0,
5.33173928
]
] | [
66,
66,
81,
48
] | [
1,
1,
1
] | -0.340457 | 0 | 0 | 225 | 225 | [
"Dy",
"Tl",
"Cd"
] |
mp-1223233 | mp-1223233 | La2VFeO6 | # generated using pymatgen
data_La2VFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66366304
_cell_length_b 7.93533000
_cell_length_c 5.58603504
_cell_angle_alpha 90.00413383
_cell_angle_beta 89.98652183
_cell_angle_gamma 90.00016494
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_La2VFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58603504
_cell_length_b 5.66366304
_cell_length_c 9.70396071
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.14067027
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.735505854336555,
2.597520044491876,
1.985402174134851
],
[
0.059455772529188086,
5.4294647593852385,
1.982733446042073
],
[
2.851721827677915,
3.0661315114537513,
5.950545529784736
],
[
5.528034498430022,
0.23437936109842045,
5.953071441434106
],
[... | [
[
5.5860350254610305,
0,
0.00040302653014975213
],
[
0.0013323100936961556,
5.663662883271394,
0.000016304247708283886
],
[
0,
0,
7.93533
]
] | [
57,
57,
57,
57,
23,
23,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.063806 | 1.2552 | 0.002309 | 14 | 14 | [
"Fe",
"La",
"O",
"V"
] |
mp-30161 | mp-30161 | Si2CN4 | # generated using pymatgen
data_Si2CN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41905997
_cell_length_b 7.41905997
_cell_length_c 5.52074500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.52741325
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Si2CN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88863800
_cell_length_b 14.00967601
_cell_length_c 5.52074500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.942403953404355,
3.298098583745,
1.9763804039307342
],
[
1.0740398933445854,
2.222646416255,
4.04115250626519
],
[
0.6345565034497258,
4.983018916255,
2.781697439205454
],
[
3.3818873432992147,
0.5377260837450001,
3.235835470990469
],
[
2.23233... | [
[
4.6156948999092595,
0,
-1.61063407054944
],
[
8.878035077589042e-16,
5.520745,
3.380481346579377e-16
],
[
0,
0,
7.41905997
]
] | [
14,
14,
14,
14,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.867894 | 4.478 | 0 | 41 | 41 | [
"Si",
"C",
"N"
] |
mp-866222 | mp-866222 | AcSi3 | # generated using pymatgen
data_AcSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52486402
_cell_length_b 6.52486402
_cell_length_c 4.63791500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000017
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AcSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52486402
_cell_length_b 6.52486402
_cell_length_c 4.63791500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1594787500000012,
3.767131991919483,
1.117730613712098e-8
],
[
3.4784362500000006,
1.8835659959597406,
3.262432015588655
],
[
3.4784362500000015,
4.926962240289641,
-2.008884907155038
],
[
3.47843625,
1.4474714951791652,
4.294735822455516e-9
],
[
... | [
[
4.637915,
0,
2.839903879733748e-16
],
[
2.1634085443483895e-15,
5.650697987879225,
-3.262431993234041
],
[
0,
0,
6.52486402
]
] | [
89,
89,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.288915 | 0 | 0 | 194 | 194 | [
"Ac",
"Si"
] |
mp-9490 | mp-9490 | KAg2SbS4 | # generated using pymatgen
data_KAg2SbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66930375
_cell_length_b 6.66930375
_cell_length_c 6.66930375
_cell_angle_alpha 118.66598662
_cell_angle_beta 118.66598662
_cell_angle_gamma 92.32653866
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_KAg2SbS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80332600
_cell_length_b 6.80332600
_cell_length_c 9.23839600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0.08027075407617101,
4.108623928835128,
-0.13536886575134865
],
[
1.977375074523483,
1.3695413096117086,
3.3346518751275456
],
[
3.9547501490469665,
2.739082619223418,
2.5509024507687496e-10
],
[
-0.8790911241854393,
4.6653862965... | [
[
5.8518544694942785,
0,
-3.1992830088660162
],
[
-3.7942086408946243,
5.478165238446836,
-0.27073773175778676
],
[
0,
0,
6.66930375
]
] | [
19,
47,
47,
51,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.629406 | 1.0697 | 0.005942 | 121 | 121 | [
"K",
"Ag",
"Sb",
"S"
] |
mp-1095562 | mp-1095562 | TbCo3 | # generated using pymatgen
data_TbCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62604117
_cell_length_b 8.62604117
_cell_length_c 8.62604188
_cell_angle_alpha 33.51893290
_cell_angle_beta 33.51893290
_cell_angle_gamma 33.51893885
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TbCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97471567
_cell_length_b 4.97471567
_cell_length_c 24.40151488
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.961347695612911,
3.650059380579417,
6.0825847206540855
],
[
0.96776893203349,
0.5925529341631502,
5.412421324259042
],
[
0,
0,
0
],
[
5.284189579463047,
1.7805013527403282,
4.008274774904882
],
[
2.9079493042409927,
1.7805013527403275,
... | [
[
4.763407807955559,
0,
1.434482082456565
],
[
2.165708819690842,
4.242612314742567,
1.434482082456565
],
[
0,
0,
8.62604188
]
] | [
65,
65,
65,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.160279 | 0 | 0 | 166 | 166 | [
"Co",
"Tb"
] |
mp-1077903 | mp-1077903 | Tl2Pd3Se2 | # generated using pymatgen
data_Tl2Pd3Se2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17070634
_cell_length_b 6.17070634
_cell_length_c 6.17070616
_cell_angle_alpha 57.02776009
_cell_angle_beta 57.02776009
_cell_angle_gamma 57.02775548
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tl2Pd3Se2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89144017
_cell_length_b 5.89144017
_cell_length_c 15.44575475
_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,
0
],
[
3.5006397643103955,
2.4223324447828025,
5.897759493169963
],
[
3.5006397643103955,
2.4223324447828025,
2.8124064131699633
],
[
4.412870772987443,
4.844664889565605,
4.218609619754945
],
[
0.9122310086770478,
2.4223324447828025,
... | [
[
5.176817511266695,
0,
2.8124064131699638
],
[
1.8244620173540955,
4.844664889565605,
2.8124064131699633
],
[
0,
0,
6.17070616
]
] | [
81,
81,
46,
46,
46,
34,
34
] | [
1,
1,
1
] | -0.479788 | 0 | 0 | 166 | 166 | [
"Pd",
"Se",
"Tl"
] |
mp-13686 | mp-13686 | Nb5Si3 | # generated using pymatgen
data_Nb5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59029915
_cell_length_b 7.59029915
_cell_length_c 7.59029915
_cell_angle_alpha 128.33320524
_cell_angle_beta 128.33320524
_cell_angle_gamma 76.08586724
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Nb5Si3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61503400
_cell_length_b 6.61503400
_cell_length_c 11.95546800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-0.6196106572348802,
2.9932979321093436,
3.7868014952293145
],
[
2.1235970317302986,
3.9628797270369605,
1.862668880149911
],
[
1.0755288150743822,
0.09924853018944023,
4.745208418887788
],
[
2.4348155329843326,
1.8252190768028422,
-0.03744880757490235
... | [
[
5.953960079678715,
0,
-2.882539538636731
],
[
-1.3955475149640837,
5.788098803839804,
-2.8825395387882584
],
[
0,
0,
7.590299149999999
]
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | -0.652595 | 0 | 0 | 140 | 140 | [
"Nb",
"Si"
] |
mp-4873 | mp-4873 | Ce2TeO2 | # generated using pymatgen
data_Ce2TeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03176109
_cell_length_b 7.03176109
_cell_length_c 7.03176109
_cell_angle_alpha 146.60171026
_cell_angle_beta 146.60171026
_cell_angle_gamma 47.95387936
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce2TeO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04110000
_cell_length_b 4.04110000
_cell_length_c 12.84996800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3108340484431436,
2.5290697915134617,
0.6710676080891042
],
[
1.2114835140221123,
1.3258963188179305,
4.038303825996687
],
[
0,
0,
0
],
[
2.8159162987535344,
0.9637415275828479,
2.3546857171097466
],
[
0.7064012637117211,
2.891224582748545,... | [
[
3.870673816274441,
0,
-1.161194827823402
],
[
-0.3483562538091854,
3.8549661103313935,
-1.1611948280908075
],
[
0,
0,
7.03176109
]
] | [
58,
58,
52,
8,
8
] | [
1,
1,
1
] | -3.210133 | 0 | 0 | 139 | 139 | [
"Ce",
"O",
"Te"
] |
mp-1207157 | mp-1207157 | Ce2In8Ir | # generated using pymatgen
data_Ce2In8Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75737000
_cell_length_b 4.75737000
_cell_length_c 12.44027700
_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_Ce2In8Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75737000
_cell_length_b 4.75737000
_cell_length_c 12.44027700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
3.773198215485
],
[
0,
0,
8.667078784514999
],
[
-1.456524485714911e-16,
2.378685,
1.500583532571
],
[
-1.456524485714911e-16,
2.378685,
10.939693467429
],
[
2.378685,
0,
1.500583532571
],
[
2.378685,
0,
10.939693467... | [
[
4.75737,
0,
2.913048971429822e-16
],
[
-2.913048971429822e-16,
4.75737,
2.913048971429822e-16
],
[
0,
0,
12.440277
]
] | [
58,
58,
49,
49,
49,
49,
49,
49,
49,
49,
77
] | [
1,
1,
1
] | -0.382572 | 0 | 0.007544 | 123 | 123 | [
"Ce",
"In",
"Ir"
] |
mp-1002133 | mp-1002133 | LaGa | # generated using pymatgen
data_LaGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24558698
_cell_length_b 6.24558698
_cell_length_c 4.24850100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.08744968
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | # generated using pymatgen
data_LaGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56916000
_cell_length_b 11.62549800
_cell_length_c 4.24850100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | [
[
1.0621252500000005,
0.5935006450421669,
1.5100676191478366
],
[
3.1863757500000003,
3.6590028124304568,
3.064161394459694
],
[
1.0621252500000007,
1.839471400571273,
4.68024124582686
],
[
3.1863757500000003,
2.4130320569013506,
-0.10601223221933051
]
] | [
[
4.248501,
0,
2.6014565754121644e-16
],
[
6.838547127789932e-16,
4.252503457472623,
-1.6713579663924703
],
[
0,
0,
6.245586979999999
]
] | [
57,
57,
31,
31
] | [
1,
1,
1
] | -0.59171 | 0 | 0 | 63 | 63 | [
"Ga",
"La"
] |
mp-1102182 | mp-1102182 | LuMn2 | # generated using pymatgen
data_LuMn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98578590
_cell_length_b 4.98578590
_cell_length_c 8.44160000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.88204978
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuMn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98578590
_cell_length_b 4.98578590
_cell_length_c 8.44160000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.00612711595247467,
2.8819600085702946,
7.900544089599999
],
[
2.495759091264984,
1.4411514809056571,
0.5410559104000011
],
[
2.495759091264984,
1.4411514809056571,
3.6797440896
],
[
0.00612711595247467,
2.8819600085702946,
4.7618559104
],
[
0,
... | [
[
4.9857859,
0,
3.0529133718345027e-16
],
[
-2.483998930332338,
4.322940012855442,
3.0529133718345027e-16
],
[
0,
0,
8.4416
]
] | [
71,
71,
71,
71,
25,
25,
25,
25,
25,
25,
25,
25
] | [
1,
1,
1
] | 0.004689 | 0 | 0.040192 | 194 | 194 | [
"Lu",
"Mn"
] |
mp-1009018 | mp-1009018 | InAg | # generated using pymatgen
data_InAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51023400
_cell_length_b 3.51023400
_cell_length_c 3.51023400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | # generated using pymatgen
data_InAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51023400
_cell_length_b 3.51023400
_cell_length_c 3.51023400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | [
[
1.755117,
1.755117,
1.7551170000000003
],
[
0,
0,
0
]
] | [
[
3.510234,
0,
2.1493984161791053e-16
],
[
-2.1493984161791053e-16,
3.510234,
2.1493984161791053e-16
],
[
0,
0,
3.510234
]
] | [
49,
47
] | [
1,
1,
1
] | 0.048676 | 0 | 0.072701 | 221 | 221 | [
"Ag",
"In"
] |
mp-23315 | mp-23315 | IO3 | # generated using pymatgen
data_IO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33328900
_cell_length_b 6.85147550
_cell_length_c 6.90529766
_cell_angle_alpha 98.05289250
_cell_angle_beta 95.82031832
_cell_angle_gamma 104.65704162
_symmetry_Int_Tables_number 1
_chemical_formula_structural IO... | # generated using pymatgen
data_IO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33328900
_cell_length_b 6.85147550
_cell_length_c 6.90529766
_cell_angle_alpha 98.05289250
_cell_angle_beta 95.82031832
_cell_angle_gamma 104.65704162
_symmetry_Int_Tables_number 1
_chemical_formula_structural IO... | [
[
-0.2991785468324975,
1.116953246933173,
4.469964296347974
],
[
3.764505601356207,
5.412531486370774,
0.9346852838451031
],
[
3.1013896852030256,
4.32917243839045,
4.289543829924377
],
[
0.3639373693206838,
2.2003122949134974,
1.1151057502686983
],
[
... | [
[
5.305794879369032,
0,
-0.5408440214908231
],
[
-1.8404678248453232,
6.529484733303947,
-0.9598040583161003
],
[
0,
0,
6.90529766
]
] | [
53,
53,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.609341 | 1.9146 | 0.052563 | 2 | 2 | [
"I",
"O"
] |
mp-9384 | mp-9384 | CsAu3S2 | # generated using pymatgen
data_CsAu3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42245596
_cell_length_b 6.42245596
_cell_length_c 5.62487800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999955
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsAu3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42245596
_cell_length_b 6.42245596
_cell_length_c 5.62487800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.812439,
0,
1.7221222095735914e-16
],
[
5.624878000000002,
5.5620100412677,
-4.368392270137633e-8
],
[
1.0647268773557454e-15,
2.78100502063385,
1.6056139681580384
],
[
1.0647268773557454e-15,
2.78100502063385,
4.8168419481580385
],
[
1.43641384... | [
[
5.624878,
0,
3.444244419147183e-16
],
[
2.1294537547114907e-15,
5.5620100412677,
-3.211228023683923
],
[
0,
0,
6.42245596
]
] | [
55,
79,
79,
79,
16,
16
] | [
1,
1,
1
] | -0.667674 | 2.373 | 0 | 164 | 164 | [
"Au",
"Cs",
"S"
] |
mp-867198 | mp-867198 | LiGaPd2 | # generated using pymatgen
data_LiGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29511650
_cell_length_b 4.29511650
_cell_length_c 4.29511650
_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_LiGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07421201
_cell_length_b 6.07421201
_cell_length_c 6.07421201
_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
],
[
2.479786667475804,
1.7534739684681295,
4.2951165
],
[
1.2398933337379012,
0.8767369842340641,
2.1475582500000003
],
[
3.7196800012137046,
2.6302109527021953,
6.44267475
]
] | [
[
3.7196800012137046,
0,
2.1475582500000003
],
[
1.2398933337379017,
3.5069479369362613,
2.1475582500000003
],
[
0,
0,
4.2951165
]
] | [
3,
31,
46,
46
] | [
1,
1,
1
] | -0.704372 | 0 | 0 | 225 | 225 | [
"Li",
"Ga",
"Pd"
] |
mp-1218481 | mp-1218481 | Sr3PrMn4O12 | # generated using pymatgen
data_Sr3PrMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52096042
_cell_length_b 5.52096042
_cell_length_c 7.71504800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.28263694
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Sr3PrMn4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71993600
_cell_length_b 7.89472000
_cell_length_c 7.71504800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.7254832538129685,
2.7335871079355534,
7.715048
],
[
2.701307673447421,
2.7572274565720845,
3.8575240000000006
],
[
5.513108859811235,
0.007677731719219001,
3.380613253286113e-16
],
[
5.486444035705034,
0.03375221384832786,
3.8575240000000006
],
[
... | [
[
5.520960419999999,
0,
3.3806132532861127e-16
],
[
-0.12358320959342069,
5.519577080675036,
3.380613253286113e-16
],
[
0,
0,
7.715048
]
] | [
38,
38,
38,
59,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.60549 | 0 | 0.009334 | 38 | 38 | [
"Mn",
"O",
"Pr",
"Sr"
] |
mp-1070852 | mp-1070852 | YbHCl | # generated using pymatgen
data_YbHCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79583400
_cell_length_b 3.79583400
_cell_length_c 6.69441600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | # generated using pymatgen
data_YbHCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79583400
_cell_length_b 3.79583400
_cell_length_c 6.69441600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | [
[
-1.1621389895486736e-16,
1.897917,
5.38823502216
],
[
1.897917,
0,
1.3061809778400002
],
[
0,
0,
0
],
[
1.8979169999999999,
1.897917,
2.324277979097347e-16
],
[
-1.1621389895486736e-16,
1.897917,
2.3208402221280005
],
[
1.897917,
... | [
[
3.795834,
0,
2.324277979097347e-16
],
[
-2.324277979097347e-16,
3.795834,
2.324277979097347e-16
],
[
0,
0,
6.694416
]
] | [
70,
70,
1,
1,
17,
17
] | [
1,
1,
1
] | -1.84707 | 4.0752 | 0 | 129 | 129 | [
"Cl",
"H",
"Yb"
] |
mp-1211648 | mp-1211648 | KCaBr3 | # generated using pymatgen
data_KCaBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78221800
_cell_length_b 8.06059300
_cell_length_c 11.15511500
_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_KCaBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78221800
_cell_length_b 8.06059300
_cell_length_c 11.15511500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.12914590770999979,
3.516659392854,
2.7887787500000005
],
[
7.65307209229,
4.543933607146,
8.366336250000002
],
[
4.02025490771,
0.5136371071460001,
8.36633625
],
[
3.7619630922899994,
7.546955892854001,
2.788778750000001
],
[
0,
0,
0
... | [
[
7.782218,
0,
4.765234181983459e-16
],
[
-4.935689708339781e-16,
8.060593,
4.935689708339781e-16
],
[
0,
0,
11.155115
]
] | [
19,
19,
19,
19,
20,
20,
20,
20,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -2.273234 | 4.5933 | 0.000388 | 62 | 62 | [
"Br",
"Ca",
"K"
] |
mp-568945 | mp-568945 | DyCo3 | # generated using pymatgen
data_DyCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62181613
_cell_length_b 8.62181629
_cell_length_c 8.62181623
_cell_angle_alpha 33.39629597
_cell_angle_beta 33.39629343
_cell_angle_gamma 33.39629422
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | # generated using pymatgen
data_DyCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95460519
_cell_length_b 4.95460519
_cell_length_c 24.40035038
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9630875380061888,
0.5894256829850459,
5.411301205243396
],
[
5.9419042384601015,
3.6365447851569837,
6.057723970880524
],
[
0,
0,
0
],
[
1.6313587978206494,
2.460212097585905,
7.46605728281116
],
[
4.019844537546498,
2.4602120975859045,
... | [
[
4.7456784755836985,
0,
1.4236045114624758
],
[
2.1593133008825918,
4.225970468142029,
1.4236044346614438
],
[
0,
0,
8.62181623
]
] | [
66,
66,
66,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | [
1,
1,
1
] | -0.176475 | 0 | 0 | 166 | 166 | [
"Co",
"Dy"
] |
mp-1220301 | mp-1220301 | NbTlWO6 | # generated using pymatgen
data_NbTlWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44778923
_cell_length_b 7.44778923
_cell_length_c 7.44778923
_cell_angle_alpha 120.40560839
_cell_angle_beta 119.78728871
_cell_angle_gamma 89.83386376
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_NbTlWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40208200
_cell_length_b 7.47172200
_cell_length_c 10.54802399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.284815244554107,
3.0485260862652206,
7.4130201300398335
],
[
5.357904952135604,
6.097052172530441,
12.986876442829466
],
[
7.492686579403602,
5.343102894979673,
9.258914527546773
],
[
1.0769439097046125,
0.7539492775507697,
5.567125732532895
],
[
... | [
[
6.423451073945221,
0,
3.6783276345004032
],
[
2.146179415162994,
6.097052172530441,
3.6999233962173377
],
[
0,
0,
7.447789229361927
]
] | [
41,
41,
81,
81,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.376794 | 2.9316 | 0 | 74 | 74 | [
"Nb",
"O",
"Tl",
"W"
] |
mp-1078980 | mp-1078980 | Eu2ZnP2 | # generated using pymatgen
data_Eu2ZnP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16117344
_cell_length_b 8.16117344
_cell_length_c 7.24462300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.56113251
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Eu2ZnP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14728000
_cell_length_b 15.78667401
_cell_length_c 7.24462300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.82996679989326,
3.380130997733,
2.6111311305145324
],
[
1.181206219610427,
7.002442497732999,
4.4962764788299
],
[
2.148480537398643,
5.784476478973,
0.017045015974061956
],
[
1.8626924821050441,
2.162164978973,
7.0903625933703704
],
[
3.632261... | [
[
4.011173019503685,
0,
-1.0537658306555693
],
[
1.1650242334668303e-15,
7.244623,
4.436052183989648e-16
],
[
0,
0,
8.16117344
]
] | [
63,
63,
63,
63,
30,
30,
15,
15,
15,
15
] | [
1,
1,
1
] | -0.991001 | 0 | 0 | 36 | 36 | [
"Eu",
"P",
"Zn"
] |
mp-771362 | mp-771362 | Li4Fe3TeO8 | # generated using pymatgen
data_Li4Fe3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04375843
_cell_length_b 6.04375843
_cell_length_c 6.04375867
_cell_angle_alpha 61.94973394
_cell_angle_beta 61.94973394
_cell_angle_gamma 61.94973496
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li4Fe3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22098602
_cell_length_b 6.22098602
_cell_length_c 14.58222038
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.5199060402423705,
2.5268249254483424,
5.86393255698477
],
[
0,
0,
3.021879335
],
[
0.852990713333675,
2.5268249254483424,
7.464785280992385
],
[
4.372896753576046,
5.053649850896685,
10.306838502977154
],
[
3.5199060402423705,
2.52682492544... | [
[
5.333830653817391,
0,
2.8420532219847696
],
[
1.70598142666735,
5.053649850896685,
2.84205322198477
],
[
0,
0,
6.04375867
]
] | [
3,
3,
3,
3,
26,
26,
26,
52,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.857688 | 1.1877 | 0.065152 | 166 | 166 | [
"Fe",
"Li",
"O",
"Te"
] |
mvc-5679 | mvc-5679 | TeIrO6 | # generated using pymatgen
data_TeIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24025000
_cell_length_b 5.01393700
_cell_length_c 8.86508462
_cell_angle_alpha 55.45898399
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_TeIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01393700
_cell_length_b 5.24025000
_cell_length_c 8.86508462
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.54101601
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.0139296176619705,
2.620125,
-0.008604016566744106
],
[
2.5069648088309853,
0,
3.6468793683254854
],
[
-1.6043638473079792e-16,
2.620125,
3.6511813766088577
],
[
2.506964808830985,
5.24025,
7.298060744934343
],
[
4.337134356081104,
2.4234846... | [
[
5.0139296176619705,
0,
-0.008604016566744265
],
[
-3.2087276946159584e-16,
5.24025,
3.2087276946159584e-16
],
[
0,
0,
7.302362753217715
]
] | [
52,
52,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.117578 | 0 | 0.044362 | 14 | 14 | [
"Ir",
"O",
"Te"
] |
mp-1277841 | mp-1277841 | VOF2 | # generated using pymatgen
data_VOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30032504
_cell_length_b 5.42230960
_cell_length_c 7.39266555
_cell_angle_alpha 92.51329779
_cell_angle_beta 89.99440438
_cell_angle_gamma 89.98789344
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO... | # generated using pymatgen
data_VOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42230960
_cell_length_b 5.30032504
_cell_length_c 7.39266555
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.51329779
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO... | [
[
2.5863001596654875,
2.7077504858661947,
3.8019522583740595
],
[
2.715389708659595,
2.7083680345362815,
0.10607072207378163
],
[
0.0648229854506315,
0.000048753842375249835,
7.168169273342771
],
[
5.236117045823839,
0.0007800614780039974,
3.47233900823758... | [
[
5.300325014723108,
0,
0.0005176403044898073
],
[
0.0011689519877872965,
5.417093597249981,
-0.237775083717059
],
[
0,
0,
7.39266555
]
] | [
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.848125 | 1.8062 | 0.012218 | 14 | 14 | [
"F",
"O",
"V"
] |
mp-554302 | mp-554302 | Cs2NaMnF6 | # generated using pymatgen
data_Cs2NaMnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28987887
_cell_length_b 6.28987887
_cell_length_c 6.28987887
_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_Cs2NaMnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89523200
_cell_length_b 8.89523200
_cell_length_c 8.89523200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.44719488814696,
3.8517484438534115,
9.434818304999999
],
[
1.8157316293823182,
1.283916147951139,
3.144939434999999
],
[
3.6314632587646405,
2.567832295902275,
6.289878869999999
],
[
0,
0,
0
],
[
5.631854794855143,
3.9823227161000427,
6... | [
[
5.447194888146959,
0,
3.144939434999999
],
[
1.8157316293823211,
5.135664591804549,
3.144939434999999
],
[
0,
0,
6.28987887
]
] | [
55,
55,
11,
25,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.926339 | 0 | 0.04631 | 225 | 225 | [
"Cs",
"F",
"Mn",
"Na"
] |
mp-1183313 | mp-1183313 | Ba2TlHg | # generated using pymatgen
data_Ba2TlHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02238037
_cell_length_b 6.02238037
_cell_length_c 6.02238037
_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_Ba2TlHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51693200
_cell_length_b 8.51693200
_cell_length_c 8.51693200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7385114638909083,
1.229313245287812,
3.0111901850000007
],
[
5.215534391672726,
3.687939735863439,
9.033570555
],
[
0,
0,
0
],
[
3.4770229277818174,
2.4586264905756257,
6.022380370000001
]
] | [
[
5.215534391672726,
0,
3.0111901850000007
],
[
1.7385114638909087,
4.917252981151252,
3.0111901850000002
],
[
0,
0,
6.022380369999999
]
] | [
56,
56,
81,
80
] | [
1,
1,
1
] | -0.476486 | 0 | 0 | 225 | 225 | [
"Ba",
"Hg",
"Tl"
] |
mp-1111640 | mp-1111640 | K2NaInBr6 | # generated using pymatgen
data_K2NaInBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91589920
_cell_length_b 7.91589920
_cell_length_c 7.91589920
_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_K2NaInBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.19477201
_cell_length_b 11.19477201
_cell_length_c 11.19477201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.285123266998972,
1.6158261579421298,
3.9579496
],
[
6.8553698009969155,
4.847478473826391,
11.873848800000001
],
[
4.570246533997944,
3.231652315884261,
7.9158992
],
[
0,
0,
0
],
[
3.3874301690270032,
4.9044072610230085,
5.8672011598464... | [
[
6.855369800996916,
0,
3.9579495999999996
],
[
2.285123266998972,
6.463304631768522,
3.957949600000001
],
[
0,
0,
7.9158992
]
] | [
19,
19,
11,
49,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.642166 | 2.0334 | 0.055965 | 225 | 225 | [
"Br",
"In",
"K",
"Na"
] |
mp-865755 | mp-865755 | YbCeHg2 | # generated using pymatgen
data_YbCeHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36876198
_cell_length_b 5.36876198
_cell_length_c 5.36876198
_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_YbCeHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59257601
_cell_length_b 7.59257601
_cell_length_c 7.59257601
_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
],
[
3.0996561743680284,
2.1917879002423852,
5.36876198
],
[
4.649484261552042,
3.287681850363578,
8.05314297
],
[
1.549828087184014,
1.0958939501211922,
2.6843809899999997
]
] | [
[
4.649484261552043,
0,
2.6843809899999997
],
[
1.5498280871840135,
4.3835758004847705,
2.6843809899999997
],
[
0,
0,
5.36876198
]
] | [
70,
58,
80,
80
] | [
1,
1,
1
] | -0.48021 | 0 | 0 | 225 | 225 | [
"Yb",
"Ce",
"Hg"
] |
mp-1025261 | mp-1025261 | MgPPd5 | # generated using pymatgen
data_MgPPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94665000
_cell_length_b 3.94665000
_cell_length_c 6.99116100
_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_MgPPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94665000
_cell_length_b 3.94665000
_cell_length_c 6.99116100
_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
],
[
1.9733249999999998,
1.973325,
3.4955805000000004
],
[
1.9733249999999998,
1.973325,
2.4166261449274507e-16
],
[
1.973325,
0,
4.917330965604
],
[
-1.2083130724637254e-16,
1.973325,
4.917330965604
],
[
1.973325,
0,
... | [
[
3.94665,
0,
2.4166261449274507e-16
],
[
-2.4166261449274507e-16,
3.94665,
2.4166261449274507e-16
],
[
0,
0,
6.991161
]
] | [
12,
15,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.595885 | 0 | 0 | 123 | 123 | [
"Mg",
"P",
"Pd"
] |
mp-1232438 | mp-1232438 | Li6Mn3CoO10 | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.91189969
_cell_length_b 10.91189969
_cell_length_c 5.83690717
_cell_angle_alpha 81.95575853
_cell_angle_beta 81.95575853
_cell_angle_gamma 15.10574018
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.63445599
_cell_length_b 2.86854200
_cell_length_c 5.83690717
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.11511664
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
1.061089827230467,
4.045279564361067,
8.002707010091315
],
[
0.5685037674100765,
0.5859415210449594,
4.2876380189137215
],
[
2.1978804567033743,
5.249521976850212,
5.664447464426627
],
[
1.6653080336827943,
1.7347453978894318,
1.647802545482921
],
[
... | [
[
2.8436545163133866,
0,
-0.37704402717895574
],
[
-0.10830107428228718,
5.778458999861537,
-0.8168033884760237
],
[
0,
0,
10.91189969
]
] | [
3,
3,
3,
3,
3,
3,
25,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.020354 | 0.9677 | 0.070185 | 8 | 8 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-2317 | mp-2317 | LaNi5 | # generated using pymatgen
data_LaNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99906450
_cell_length_b 4.99906450
_cell_length_c 3.95574500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000666
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99906450
_cell_length_b 4.99906450
_cell_length_c 3.95574500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
3.9557450000000003,
1.443105520537992,
2.4995324177450438
],
[
3.9557450000000007,
2.8862110410759825,
3.354900889689324e-7
],
[
1.9778725000000008,
2.1646582808069867,
3.7492986266175667
],
[
1.9778725000000004,
2.16465828080698... | [
[
3.955745,
0,
2.4221952262465734e-16
],
[
1.6575085875541305e-15,
4.3293165616139735,
-2.499531746764866
],
[
0,
0,
4.9990645
]
] | [
57,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.2817 | 0 | 0 | 191 | 191 | [
"La",
"Ni"
] |
mp-754586 | mp-754586 | Li8BiO6 | # generated using pymatgen
data_Li8BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29567395
_cell_length_b 6.29567395
_cell_length_c 6.29567412
_cell_angle_alpha 53.34135915
_cell_angle_beta 53.34135915
_cell_angle_gamma 53.34135224
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li8BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65177438
_cell_length_b 5.65177438
_cell_length_c 16.15214957
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.982394141231481,
3.619999033736853,
6.217054674233023
],
[
4.272074259213206,
4.198895340806988,
5.871750244067746
],
[
2.1118107555813572,
2.392579973549438,
4.1740949104473986
],
[
2.4212546779616204,
1.634605421566603,
7.771076069481835
],
[
... | [
[
5.05043266118862,
0,
2.536865742401078
],
[
1.888074951343569,
4.684233453117996,
2.536865742401078
],
[
0,
0,
6.29567412
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.971294 | 0 | 0.032646 | 148 | 148 | [
"Bi",
"Li",
"O"
] |
mp-556927 | mp-556927 | RbFeF4 | # generated using pymatgen
data_RbFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45708400
_cell_length_b 5.45708400
_cell_length_c 6.58152400
_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_RbFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45708400
_cell_length_b 5.45708400
_cell_length_c 6.58152400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.728542,
0,
3.290762
],
[
-1.6707501133195587e-16,
2.728542,
3.290762
],
[
2.728542,
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],
[
0,
0,
0
],
[
2.728542,
2.728542,
1.9134069833760001
],
[
0,
0,
4.6681170166240005
],
[
2.7... | [
[
5.457084,
0,
3.3415002266391175e-16
],
[
-3.3415002266391175e-16,
5.457084,
3.3415002266391175e-16
],
[
0,
0,
6.581524
]
] | [
37,
37,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.817696 | 0.0075 | 0.008692 | 127 | 127 | [
"Rb",
"Fe",
"F"
] |
mp-20503 | mp-20503 | GdTl3 | # generated using pymatgen
data_GdTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80673200
_cell_length_b 4.80673200
_cell_length_c 4.80673200
_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_GdTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80673200
_cell_length_b 4.80673200
_cell_length_c 4.80673200
_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
],
[
-1.471637239539789e-16,
2.403366,
2.403366
],
[
2.403366,
2.403366,
2.943274479079578e-16
],
[
2.403366,
0,
2.403366
]
] | [
[
4.806732,
0,
2.943274479079578e-16
],
[
-2.943274479079578e-16,
4.806732,
2.943274479079578e-16
],
[
0,
0,
4.806732
]
] | [
64,
81,
81,
81
] | [
1,
1,
1
] | -0.253409 | 0 | 0 | 221 | 221 | [
"Gd",
"Tl"
] |
mp-7984 | mp-7984 | KOsF6 | # generated using pymatgen
data_KOsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12188611
_cell_length_b 5.12188611
_cell_length_c 5.12188663
_cell_angle_alpha 97.33913090
_cell_angle_beta 97.33913090
_cell_angle_gamma 97.33912590
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KOsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69218634
_cell_length_b 7.69218634
_cell_length_c 7.65468970
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.167985604459888,
2.512576774631862,
1.9066633079708153
],
[
0,
0,
0
],
[
-0.1205708580514367,
3.52556732770664,
3.449304388597216
],
[
2.9887995532431764,
3.8852426929951918,
-0.5602043539966814
],
[
0.4671629583963687,
4.628106117029299,
... | [
[
5.079924703793632,
0,
-0.6542800070291845
],
[
-0.7439534948738555,
5.025153549263724,
-0.6542800070291845
],
[
0,
0,
5.12188663
]
] | [
19,
76,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.476897 | 1.3798 | 0 | 148 | 148 | [
"F",
"K",
"Os"
] |
mp-1185934 | mp-1185934 | MgIn2 | # generated using pymatgen
data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31608680
_cell_length_b 8.31608680
_cell_length_c 5.36993200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 155.38345923
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54550400
_cell_length_b 16.24988000
_cell_length_c 5.36993200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.7615244794142098,
2.6849659999999997,
3.49024607198784
],
[
3.0850957414699254,
2.6849659999999997,
5.823633700718154
],
[
0.004655629348444469,
7.812743884063997e-32,
0.0213378459725149
],
[
2.3101932556988016,
5.369932,
2.2720730743063156
],
[
... | [
[
3.464009931878372,
0,
-0.7558001085456193
],
[
8.63550927642336e-16,
5.369932,
3.288135017719473e-16
],
[
0,
0,
8.3160868
]
] | [
12,
12,
49,
49,
49,
49
] | [
1,
1,
1
] | 0.004439 | 0 | 0.067645 | 38 | 38 | [
"In",
"Mg"
] |
mp-20043 | mp-20043 | ErGeRh | # generated using pymatgen
data_ErGeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30203000
_cell_length_b 6.88502500
_cell_length_c 7.55363900
_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_ErGeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30203000
_cell_length_b 6.88502500
_cell_length_c 7.55363900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.0755074999999998,
3.4648475211,
5.253737211836
],
[
3.2265225,
3.4201774789,
2.299901788164001
],
[
1.0755075,
0.022335021099999998,
6.076721288164
],
[
3.2265224999999997,
6.8626899789,
1.4769177118360006
],
[
1.0755074999999998,
1.9723462... | [
[
4.30203,
0,
2.6342336346679443e-16
],
[
-4.215861914149753e-16,
6.885025,
4.215861914149753e-16
],
[
0,
0,
7.553639
]
] | [
68,
68,
68,
68,
32,
32,
32,
32,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.990116 | 0 | 0 | 62 | 62 | [
"Er",
"Ge",
"Rh"
] |
mp-1207031 | mp-1207031 | GdGaI | # generated using pymatgen
data_GdGaI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24511574
_cell_length_b 4.24511574
_cell_length_c 11.70442900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999598
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_GdGaI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24511574
_cell_length_b 4.24511574
_cell_length_c 11.70442900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
9.648358775285999
],
[
0,
0,
2.0560702247140012
],
[
2.122557998971452,
1.2254593327944898,
11.357989606029
],
[
-1.4153536120125378e-15,
2.4509186655889805,
0.34643939397100104
],
[
2.122557998971452,
1.2254593327944898,
4.08014054... | [
[
4.245115997942904,
0,
1.202543490568662e-15
],
[
-2.122557998971453,
3.67637799838347,
2.599383701500524e-16
],
[
0,
0,
11.704429
]
] | [
64,
64,
31,
31,
53,
53
] | [
1,
1,
1
] | -1.187549 | 0 | 0 | 164 | 164 | [
"Ga",
"Gd",
"I"
] |
mp-18949 | mp-18949 | VFeO4 | # generated using pymatgen
data_VFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08200341
_cell_length_b 5.08200383
_cell_length_c 6.26695300
_cell_angle_alpha 89.99653514
_cell_angle_beta 90.00346986
_cell_angle_gamma 112.09731662
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_VFeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67648262
_cell_length_b 8.43116767
_cell_length_c 6.26695300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | [
[
4.507056289976788,
3.034481844090913,
1.5663982616030272
],
[
2.4867228720171997,
1.674248188213552,
4.699939642559526
],
[
0.000014640766062128577,
0.000023543555987172512,
6.266946731200832
],
[
1.9117657825242158,
4.7087064887484775,
3.133187531671064... | [
[
5.082003820707531,
0,
-0.0003073251106676429
],
[
1.9117524482652022,
4.708711197459675,
-0.000307768573729216
],
[
0,
0,
6.266953
]
] | [
23,
23,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.066527 | 0 | 0.017155 | 63 | 63 | [
"V",
"Fe",
"O"
] |
mp-17383 | mp-17383 | Ni2Ge | # generated using pymatgen
data_Ni2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83914600
_cell_length_b 5.11002200
_cell_length_c 7.27282300
_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_Ni2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83914600
_cell_length_b 5.11002200
_cell_length_c 7.27282300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | [
[
2.8793595,
0.8829607013799999,
3.199482112629
],
[
0.9597864999999998,
4.22706129862,
4.073340887371001
],
[
2.8793595,
3.43797170138,
0.43692938737100034
],
[
0.9597864999999999,
1.6720502986199999,
6.8358936126289995
],
[
2.8793595,
2.78176... | [
[
3.839146,
0,
2.3507989301796823e-16
],
[
-3.128986042936278e-16,
5.110022,
3.128986042936278e-16
],
[
0,
0,
7.272823
]
] | [
28,
28,
28,
28,
28,
28,
28,
28,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.303152 | 0 | 0.000802 | 62 | 62 | [
"Ni",
"Ge"
] |
mp-1019544 | mp-1019544 | BaZrO3 | # generated using pymatgen
data_BaZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01680148
_cell_length_b 6.01680148
_cell_length_c 6.01680148
_cell_angle_alpha 120.22233664
_cell_angle_beta 120.22233664
_cell_angle_gamma 89.61533111
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_BaZrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99657000
_cell_length_b 5.99657000
_cell_length_c 8.53755800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.469862679631217,
1.226774849515294,
0.02019746458814198
],
[
0.011608819170571303,
3.680324548545881,
0.020197464656941614
],
[
0,
0,
0
],
[
1.740735749400894,
2.4535496990305874,
-2.9882032753774577
],
[
2.6111036241013412,
3.6803245485458... | [
[
5.198989609861539,
0,
-2.9882032754462577
],
[
-1.717518111059751,
4.907099398061174,
-2.98820327530866
],
[
0,
0,
6.016801480000001
]
] | [
56,
56,
40,
40,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.638994 | 3.1177 | 0.000173 | 140 | 140 | [
"Ba",
"Zr",
"O"
] |
mp-1226833 | mp-1226833 | Ce2Zn3Cu7 | # generated using pymatgen
data_Ce2Zn3Cu7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16757300
_cell_length_b 5.13664700
_cell_length_c 8.88969468
_cell_angle_alpha 89.45465127
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce2Zn3Cu7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13664700
_cell_length_b 4.16757300
_cell_length_c 8.88969468
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.54534873
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-2.354384467082405e-16,
3.8450016261368085,
6.607452793455718
],
[
4.167573,
1.2914126988248298,
2.233351346172187
],
[
2.0837864999999995,
3.838370515243283,
2.211997486922659
],
[
2.0837865,
1.2980438097183555,
6.628806652705246
],
[
2.0837865,... | [
[
4.167573,
0,
2.551902467331466e-16
],
[
-3.1451466810794414e-16,
5.136414324961638,
-0.048890540372095094
],
[
0,
0,
8.88969468
]
] | [
58,
58,
30,
30,
30,
29,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.182068 | 0 | 0.007608 | 10 | 10 | [
"Ce",
"Cu",
"Zn"
] |
mp-1217353 | mp-1217353 | Th3SiGe | # generated using pymatgen
data_Th3SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12994500
_cell_length_b 7.95150555
_cell_length_c 7.95150555
_cell_angle_alpha 89.69837107
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Th3SiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.21548854
_cell_length_b 11.27468752
_cell_length_c 4.12994500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-2.434412720888607e-16,
3.975697682929544,
3.9966827025886142
],
[
0,
0,
0
],
[
2.0649725,
1.4133764290721844,
5.396589462501063
],
[
2.0649724999999997,
6.538018936786903,
2.5967759426761656
],
[
2.0649725,
2.518954343531964,
1.470024476... | [
[
4.129945,
0,
2.528861962452308e-16
],
[
-4.868825441777214e-16,
7.951395365859088,
0.041859855177228164
],
[
0,
0,
7.95150555
]
] | [
90,
90,
90,
90,
90,
90,
14,
14,
32,
32
] | [
1,
1,
1
] | -0.676366 | 0 | 0 | 65 | 65 | [
"Ge",
"Si",
"Th"
] |
mp-1112501 | mp-1112501 | Cs2TlBiI6 | # generated using pymatgen
data_Cs2TlBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.08759493
_cell_length_b 9.08759493
_cell_length_c 9.08759493
_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_Cs2TlBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.85180000
_cell_length_b 12.85180000
_cell_length_c 12.85180000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.6233626895608886,
1.854997547300285,
4.543797465000001
],
[
7.870088068682667,
5.564992641900853,
13.631392394999999
],
[
5.246725379121779,
3.7099950946005684,
9.087594929999998
],
[
0,
0,
0
],
[
3.8855569205654565,
5.634977989365399,
... | [
[
7.870088068682667,
0,
4.543797465000001
],
[
2.6233626895608873,
7.419990189201137,
4.543797465
],
[
0,
0,
9.087594929999998
]
] | [
55,
55,
81,
83,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.174301 | 1.3733 | 0.023517 | 225 | 225 | [
"Bi",
"Cs",
"I",
"Tl"
] |
mp-1319349 | mp-1319349 | Mg(NiO2)2 | # generated using pymatgen
data_Mg(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91297777
_cell_length_b 5.90863754
_cell_length_c 5.91289760
_cell_angle_alpha 59.99759516
_cell_angle_beta 59.93083759
_cell_angle_gamma 60.00366270
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mg(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.35869811
_cell_length_b 8.35869811
_cell_length_c 8.35869811
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.001160928576179391,
1.8084898607163797,
0.002281727185728731
],
[
3.4132221172971264,
3.0190835182514353,
0.006355162775691654
],
[
0.8559383594607831,
4.827539586156919,
-1.4712062191191368
],
[
1.7071991601766368,
2.4137287589509424,
2.95958792912064... | [
[
5.116831337728356,
0,
-2.9508973331325334
],
[
-1.702443194027225,
4.827544413701333,
-2.9510167203776865
],
[
0,
0,
5.910553868807692
]
] | [
12,
12,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.555978 | 0 | 0.018127 | 227 | 227 | [
"Mg",
"Ni",
"O"
] |
mp-1222941 | mp-1222941 | LaGaNi4 | # generated using pymatgen
data_LaGaNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17985027
_cell_length_b 5.17985027
_cell_length_c 3.87974100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000345
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaGaNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17985027
_cell_length_b 5.17985027
_cell_length_c 3.87974100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.1449671010088287e-15,
2.9905878437801934,
1.8007483776006084e-7
],
[
5.724835505044145e-16,
1.4952939218900967,
2.5899252250374194
],
[
1.9398705,
0.02869618565499278,
2.589927726653043
],
[
1.939870500000001,
2.228595032948531... | [
[
3.879741,
0,
2.3756561985853755e-16
],
[
1.7174506515132429e-15,
4.48588176567029,
-2.589924864887743
],
[
0,
0,
5.17985027
]
] | [
57,
31,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.414899 | 0 | 0 | 187 | 187 | [
"Ga",
"La",
"Ni"
] |
mp-1027410 | mp-1027410 | Te2Mo2SeS | # generated using pymatgen
data_Te2Mo2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39845580
_cell_length_b 3.39845580
_cell_length_c 38.64974200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999613
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Te2Mo2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39845580
_cell_length_b 3.39845580
_cell_length_c 38.64974200
_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,
25.887481242374
],
[
0,
0,
11.364531487938002
],
[
0,
0,
29.630786054558005
],
[
0,
0,
15.108338746768002
],
[
0,
0,
35.018637388842
],
[
0,
0,
20.497852019958003
],
[
1.6992279993963852,
0.98104966635067... | [
[
3.3984559987927696,
0,
9.627042326552775e-16
],
[
-1.6992279993963848,
2.943148999052035,
2.0809540087568788e-16
],
[
0,
0,
38.649742
]
] | [
52,
52,
52,
52,
42,
42,
42,
42,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.768911 | 0.3162 | 0.056764 | 156 | 156 | [
"Mo",
"S",
"Se",
"Te"
] |
mp-1190109 | mp-1190109 | KNO3 | # generated using pymatgen
data_KNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.51241200
_cell_length_b 5.16349500
_cell_length_c 7.16673800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KN... | # generated using pymatgen
data_KNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16349500
_cell_length_b 7.16673800
_cell_length_c 9.51241200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KN... | [
[
1.2908737499999998,
4.177247911108,
2.409503472012
],
[
1.2908737499999996,
6.572859088891999,
7.165709472012
],
[
3.87262125,
2.9894900888919995,
7.102908527988
],
[
3.87262125,
0.5938789111079998,
2.346702527988
],
[
1.2908737499999998,
2.1... | [
[
5.163495,
0,
3.1617288120816813e-16
],
[
-4.3883613760138515e-16,
7.166738,
4.3883613760138515e-16
],
[
0,
0,
9.512412
]
] | [
19,
19,
19,
19,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.383078 | 2.8553 | 0.043611 | 62 | 62 | [
"K",
"N",
"O"
] |
mp-1205483 | mp-1205483 | Tm2(CN2)3 | # generated using pymatgen
data_Tm2(CN2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33108747
_cell_length_b 7.33108747
_cell_length_c 5.20243860
_cell_angle_alpha 84.03814586
_cell_angle_beta 84.03814586
_cell_angle_gamma 29.61430511
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Tm2(CN2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.17526599
_cell_length_b 3.74716000
_cell_length_c 5.20243860
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.16742027
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.40512158304124096,
2.9453976965156707,
1.5325489707804445
],
[
3.074759878894504,
2.226930303364338,
4.300531987107698
],
[
2.4211823056146726,
0.48598676654072587,
1.8280899371534767
],
[
1.058699156321073,
4.686341233339283,
4.004991020734666
],
... | [
[
3.622722406548341,
0,
-0.9576483781216123
],
[
-0.14284094461259558,
5.172327999880008,
-0.5403581339902451
],
[
0,
0,
7.33108747
]
] | [
69,
69,
6,
6,
6,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | -0.990987 | 2.5044 | 0 | 12 | 12 | [
"C",
"N",
"Tm"
] |
mp-754701 | mp-754701 | CaTiO3 | # generated using pymatgen
data_CaTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92377492
_cell_length_b 5.92377492
_cell_length_c 5.92377510
_cell_angle_alpha 53.59156917
_cell_angle_beta 53.59156917
_cell_angle_gamma 53.59156818
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CaTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34101609
_cell_length_b 5.34101609
_cell_length_c 15.17368217
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.16592939651177,
2.816956189583972,
3.598903858160253
],
[
2.3772884519044184,
1.6074966187919475,
7.140458498273449
],
[
5.566923942907556,
3.7642934781965733,
6.748674062700096
],
[
0.9762939055086345,
0.6601593301793459,
3.9906882937336032
],
[
... | [
[
4.767492379951813,
0,
2.4077936282168504
],
[
1.7757254684643768,
4.42445280837592,
2.40779362821685
],
[
0,
0,
5.9237751
]
] | [
20,
20,
22,
22,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.527734 | 3.5829 | 0.028353 | 148 | 148 | [
"Ca",
"Ti",
"O"
] |
mp-29619 | mp-29619 | Sr2Bi | # generated using pymatgen
data_Sr2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.78169246
_cell_length_b 9.78169246
_cell_length_c 9.78169246
_cell_angle_alpha 149.45839113
_cell_angle_beta 149.45839113
_cell_angle_gamma 43.73701134
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sr2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15263400
_cell_length_b 5.15263400
_cell_length_c 18.15562600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.785443663233552,
2.4784374426518543,
7.746029621576172
],
[
2.485351760337392,
9.788976075442682e-18,
-0.6785542793040599
],
[
1.4869266119138638,
1.6022205829264886,
5.446190206898639
],
[
3.1132571938784586,
3.354654302377221,
1.621285134861828
],
... | [
[
4.970703520674784,
0,
-1.3571085586081197
],
[
-0.3705197148824616,
4.956874885303709,
-1.3571085596314127
],
[
0,
0,
9.781692459999999
]
] | [
38,
38,
38,
38,
83,
83
] | [
1,
1,
1
] | -0.751074 | 0 | 0.025183 | 139 | 139 | [
"Bi",
"Sr"
] |
mp-1077293 | mp-1077293 | GdInCu4 | # generated using pymatgen
data_GdInCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14250195
_cell_length_b 5.14250195
_cell_length_c 5.14250195
_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_GdInCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27259600
_cell_length_b 7.27259600
_cell_length_c 7.27259600
_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
],
[
4.453537327711013,
3.1491264446918743,
7.713752924999999
],
[
2.96902785416556,
3.6737121266839066,
5.142501949999999
],
[
2.22689781643801,
1.5746513978863896,
3.857095018832875
],
[
2.22689781643801,
1.5746513978863896,
6.4... | [
[
4.453537327711013,
0,
2.5712509749999994
],
[
1.4845124425703369,
4.198835259589164,
2.5712509749999994
],
[
0,
0,
5.142501949999999
]
] | [
64,
49,
29,
29,
29,
29
] | [
1,
1,
1
] | -0.260614 | 0 | 0 | 216 | 216 | [
"Cu",
"Gd",
"In"
] |
mp-579677 | mp-579677 | ZnB3Ir4 | # generated using pymatgen
data_ZnB3Ir4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81461800
_cell_length_b 2.84518400
_cell_length_c 23.50385400
_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_ZnB3Ir4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81461800
_cell_length_b 2.84518400
_cell_length_c 23.50385400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.407309,
0,
11.751927
],
[
0,
0,
0
],
[
1.407309,
0,
8.832019713726
],
[
0,
0,
2.8518636289440003
],
[
0,
0,
20.651990371056
],
[
-8.710863696463158e-17,
1.422592,
5.611639157916
],
[
-8.710863696463158e-17,
1... | [
[
2.814618,
0,
1.7234564622612623e-16
],
[
-1.7421727392926316e-16,
2.845184,
1.7421727392926316e-16
],
[
0,
0,
23.503854
]
] | [
30,
30,
5,
5,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.273707 | 0 | 0 | 47 | 47 | [
"B",
"Ir",
"Zn"
] |
mp-1113061 | mp-1113061 | Cs2KAlBr6 | # generated using pymatgen
data_Cs2KAlBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.09531198
_cell_length_b 8.09531198
_cell_length_c 8.09531198
_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_Cs2KAlBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.44849999
_cell_length_b 11.44849999
_cell_length_c 11.44849999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.3369152754135007,
1.6524486383033148,
4.047655989999999
],
[
7.010745826240503,
4.957345914909944,
12.142967969999997
],
[
4.673830550827003,
3.3048972766066287,
8.095311979999998
],
[
0,
0,
0
],
[
3.371519079975115,
5.146643821119419,
... | [
[
7.010745826240504,
0,
4.047655989999999
],
[
2.3369152754134994,
6.609794553213259,
4.04765599
],
[
0,
0,
8.095311979999998
]
] | [
55,
55,
19,
13,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | -1.848619 | 3.2703 | 0.05689 | 225 | 225 | [
"Al",
"Br",
"Cs",
"K"
] |
mp-11491 | mp-11491 | LuNi5 | # generated using pymatgen
data_LuNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80989006
_cell_length_b 4.80989006
_cell_length_c 3.95351100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000084
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LuNi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80989006
_cell_length_b 4.80989006
_cell_length_c 3.95351100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
1.9767555,
3.2324201581015923e-17,
2.40494503
],
[
1.063190195844861e-15,
2.7769912974079483,
4.071281828684603e-8
],
[
5.315950979224306e-16,
1.3884956487039746,
2.4049450503564094
],
[
1.976755500000001,
2.082743473055961,
... | [
[
3.953511,
0,
2.420827295771926e-16
],
[
1.5947852937672911e-15,
4.165486946111922,
-2.404944968930772
],
[
0,
0,
4.80989006
]
] | [
71,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.340273 | 0 | 0 | 191 | 191 | [
"Lu",
"Ni"
] |
mp-1026979 | mp-1026979 | TeMo2Se2S | # generated using pymatgen
data_TeMo2Se2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34464119
_cell_length_b 3.34464119
_cell_length_c 38.00496100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998392
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_TeMo2Se2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34464119
_cell_length_b 3.34464119
_cell_length_c 38.00496100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
1.6723210014560244,
0.965514667472094,
11.118883410004003
],
[
1.6723210014560244,
0.965514667472094,
14.910334329286
],
[
1.6723210014560244,
0.965514667472094,
34.43591511249
],
[
1.6723210014560244,
0.965514667472094,
20.156539145726
],
[
9.82... | [
[
3.344642002912048,
0,
9.474599683102728e-16
],
[
-1.672321001456024,
2.8965440024162823,
2.0480020638149471e-16
],
[
0,
0,
38.004961
]
] | [
52,
52,
42,
42,
42,
42,
34,
34,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.893159 | 0.2993 | 0.04027 | 156 | 156 | [
"Mo",
"S",
"Se",
"Te"
] |
mp-774219 | mp-774219 | Li3MnCo3O8 | # generated using pymatgen
data_Li3MnCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83455077
_cell_length_b 5.83455077
_cell_length_c 5.83455068
_cell_angle_alpha 58.22323861
_cell_angle_beta 58.22323861
_cell_angle_gamma 58.22323249
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li3MnCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67716425
_cell_length_b 5.67716425
_cell_length_c 14.48058204
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0.8554850206335737,
2.327770880329782,
4.298281243967642
],
[
2.4799943330257257,
4.8463921270771335e-17,
4.298281243967643
],
[
0,
0,
2.91727534
],
[
0,
0,
0
],
[
3.3354793536592995,
2.327770880329782,
2.7620118079352842
],
[
2.4... | [
[
4.959988666051451,
0,
2.7620118079352847
],
[
1.7109700412671476,
4.655541760659565,
2.762011807935284
],
[
0,
0,
5.83455068
]
] | [
3,
3,
3,
25,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.764372 | 0.0863 | 0.030265 | 166 | 166 | [
"Co",
"Li",
"Mn",
"O"
] |
mp-1079510 | mp-1079510 | Lu2InNi2 | # generated using pymatgen
data_Lu2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30327600
_cell_length_b 7.30327600
_cell_length_c 3.55080300
_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_Lu2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30327600
_cell_length_b 7.30327600
_cell_length_c 3.55080300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7754014999999999,
4.911182888788001,
1.2595448887880005
],
[
1.7754014999999996,
2.392093111212,
6.043731111212
],
[
1.7754014999999999,
1.2595448887879999,
2.392093111212
],
[
1.7754014999999994,
6.043731111211999,
4.911182888788001
],
[
-2.23... | [
[
3.550803,
0,
2.1742397641764097e-16
],
[
-4.471966788344843e-16,
7.303276,
4.471966788344843e-16
],
[
0,
0,
7.303276
]
] | [
71,
71,
71,
71,
49,
49,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.539267 | 0 | 0.019054 | 127 | 127 | [
"In",
"Lu",
"Ni"
] |
mp-770958 | mp-770958 | Li4NbFe3O8 | # generated using pymatgen
data_Li4NbFe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06040197
_cell_length_b 6.06040197
_cell_length_c 6.08297112
_cell_angle_alpha 60.34504570
_cell_angle_beta 60.34504570
_cell_angle_gamma 60.37160325
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Li4NbFe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.47721599
_cell_length_b 6.09441000
_cell_length_c 6.08297112
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.91721912
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.5035362782943875,
2.485359328100638,
2.99853902670703
],
[
4.373764952866094,
4.970718656201276,
7.5392941000605465
],
[
0,
0,
0
],
[
0.8702286745717068,
2.485359328100638,
4.540755073353515
],
[
0,
0,
3.04148556
],
[
0.87022867... | [
[
5.266615207445361,
0,
2.9985390267070295
],
[
1.7404573491434137,
4.970718656201276,
2.9985390267070295
],
[
0,
0,
6.08297112
]
] | [
3,
3,
3,
3,
41,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.168987 | 0.7344 | 0.046178 | 12 | 12 | [
"Fe",
"Li",
"Nb",
"O"
] |
mp-30568 | mp-30568 | Zn13Co | # generated using pymatgen
data_Zn13Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61704843
_cell_length_b 6.61704843
_cell_length_c 5.05835356
_cell_angle_alpha 80.65110519
_cell_angle_beta 80.65110519
_cell_angle_gamma 70.18534056
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Zn13Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.82844601
_cell_length_b 7.60829000
_cell_length_c 5.05835356
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.45130029
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0.7923898847199181,
3.790751958960224,
5.489398042090563
],
[
4.918880804061097,
2.3927388817628295,
4.192397357347303
],
[
3.2918112078276294,
1.3689754042093587,
2.477245272252456
],
[
2.419459480953387,
4.8145154365136955,
... | [
[
4.991165717605436,
0,
0.821708900624109
],
[
0.72010497117558,
6.183490840723055,
2.2430380688137577
],
[
0,
0,
6.61704843
]
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
27
] | [
1,
1,
1
] | -0.057106 | 0 | 0 | 12 | 12 | [
"Co",
"Zn"
] |
mp-4053 | mp-4053 | YbSnPd2 | # generated using pymatgen
data_YbSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75994162
_cell_length_b 4.75994162
_cell_length_c 4.75994162
_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_YbSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73157400
_cell_length_b 6.73157400
_cell_length_c 6.73157400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.748153575633904,
1.9432380290727904,
4.75994162
],
[
0,
0,
0
],
[
1.374076787816952,
0.971619014536395,
2.3799708100000005
],
[
4.122230363450856,
2.914857043609186,
7.139912430000001
]
] | [
[
4.122230363450856,
0,
2.37997081
],
[
1.374076787816952,
3.8864760581455817,
2.3799708100000005
],
[
0,
0,
4.75994162
]
] | [
70,
50,
46,
46
] | [
1,
1,
1
] | -0.819381 | 0 | 0 | 225 | 225 | [
"Pd",
"Sn",
"Yb"
] |
mp-9522 | mp-9522 | K(ThSe3)2 | # generated using pymatgen
data_K(ThSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.75909633
_cell_length_b 11.75909633
_cell_length_c 11.75909633
_cell_angle_alpha 159.18210662
_cell_angle_beta 152.51456993
_cell_angle_gamma 34.73029153
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | # generated using pymatgen
data_K(ThSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24909600
_cell_length_b 5.58703800
_cell_length_c 22.44628200
_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
],
[
0.5791609692365687,
3.676646106776829,
3.152827120304792
],
[
3.356194925648814,
1.744968275342698,
6.511303361554662
],
[
3.0369889158450527,
4.183962829354899,
4.773614842021365
],
[
1.4952945607838333,
3.476913832939545,
8... | [
[
4.1791697789127475,
0,
-0.7676957614991031
],
[
-0.24381388402736426,
5.421614382119527,
-1.3272700866414442
],
[
0,
0,
11.759096330000002
]
] | [
19,
90,
90,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.794263 | 0 | 0 | 71 | 71 | [
"K",
"Se",
"Th"
] |
mp-1104956 | mp-1104956 | Ta6Fe7 | # generated using pymatgen
data_Ta6Fe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86234090
_cell_length_b 4.86234100
_cell_length_c 9.18064007
_cell_angle_alpha 74.64404741
_cell_angle_beta 74.64404644
_cell_angle_gamma 60.00000612
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Ta6Fe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86234115
_cell_length_b 4.86234115
_cell_length_c 26.22270599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.1410638597935816,
0.6919362432874897,
5.025551209450461
],
[
5.7152609699710695,
3.4657098032048634,
6.730329305433302
],
[
2.3677426477364354,
1.43578901275753,
9.739371030594125
],
[
4.488582182028217,
2.7218570337348242,
2.016509484289638
],
[
... | [
[
4.688751884153371,
0,
1.2876201959930582
],
[
2.167572945611281,
4.157646046492354,
1.2876202488907031
],
[
0,
0,
9.18064007
]
] | [
73,
73,
73,
73,
73,
73,
26,
26,
26,
26,
26,
26,
26
] | [
1,
1,
1
] | -0.19363 | 0 | 0 | 166 | 166 | [
"Fe",
"Ta"
] |
mp-12177 | mp-12177 | Te2O5 | # generated using pymatgen
data_Te2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79660300
_cell_length_b 5.51281300
_cell_length_c 8.15928968
_cell_angle_alpha 77.15535186
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_Te2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51281300
_cell_length_b 4.79660300
_cell_length_c 8.15928968
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.84464814
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.5507555496659988,
0.6972594328359009,
2.8825126694968546
],
[
2.9490570496659996,
4.677603222575507,
4.051232801413634
],
[
2.4382619995930006,
1.3781416591607618,
-0.2311985718582364
],
[
0.03996049959299912,
3.9967209962506454,
7.164944042768724
],... | [
[
4.796603,
0,
2.937072255365296e-16
],
[
-3.2911541734031113e-16,
5.374862655411407,
-1.2255442090895134
],
[
0,
0,
8.15928968
]
] | [
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.41787 | 1.6966 | 0 | 4 | 4 | [
"Te",
"O"
] |
mp-998156 | mp-998156 | RbSnCl3 | # generated using pymatgen
data_RbSnCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59874100
_cell_length_b 5.59874100
_cell_length_c 5.61290575
_cell_angle_alpha 89.40499047
_cell_angle_beta 89.40499047
_cell_angle_gamma 90.03880110
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_RbSnCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91513400
_cell_length_b 7.92049600
_cell_length_c 5.61290575
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.84177077
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
5.539965962398564,
5.5443172831579055,
-0.013777959734989919
],
[
2.8461766518038654,
2.848412157876251,
2.631607931844081
],
[
2.8231851326830673,
2.8254025802556137,
5.51194992166854
],
[
0.04835928306674898,
2.880787921229085,
2.6369609400003737
],
... | [
[
5.598439102819436,
0,
-0.05814118250704053
],
[
-0.004395521116549896,
5.598437377284111,
-0.05814118250704053
],
[
0,
0,
5.61290575
]
] | [
37,
50,
17,
17,
17
] | [
1,
1,
1
] | -1.760051 | 2.1018 | 0.022739 | 8 | 8 | [
"Cl",
"Rb",
"Sn"
] |
mp-1188234 | mp-1188234 | B2OsW2 | # generated using pymatgen
data_B2OsW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09333000
_cell_length_b 7.59871500
_cell_length_c 9.66562800
_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_B2OsW2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09333000
_cell_length_b 7.59871500
_cell_length_c 9.66562800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.546665,
0.8860557612900001,
4.45957577478
],
[
1.5466649999999995,
6.712659238710001,
5.20605222522
],
[
-1.7838828246308103e-16,
2.9133017387100004,
9.29238977478
],
[
-2.86898817656068e-16,
4.68541326129,
0.3732382252200003
],
[
1.546665,
... | [
[
3.09333,
0,
1.894118341603241e-16
],
[
-4.65287100119149e-16,
7.598715,
4.65287100119149e-16
],
[
0,
0,
9.665628
]
] | [
5,
5,
5,
5,
5,
5,
5,
5,
76,
76,
76,
76,
74,
74,
74,
74,
74,
74,
74,
74
] | [
1,
1,
1
] | -0.264454 | 0 | 0.029688 | 58 | 58 | [
"B",
"Os",
"W"
] |
mp-1039345 | mp-1039345 | CeMg2 | # generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07819847
_cell_length_b 9.07819847
_cell_length_c 5.21898300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 159.69358558
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20062600
_cell_length_b 17.87206600
_cell_length_c 5.21898300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4533305929029203,
1.30474575,
8.11529378143124
],
[
1.6971732926358511,
3.91423725,
0.39869545557836905
],
[
0.3958608132179471,
1.30474575,
2.210458385385758
],
[
2.4619423583309588,
1.30474575,
4.669111060516417
],
[
0.6885615272078127,
3... | [
[
3.15050388553877,
0,
-0.5642092329903919
],
[
1.9981234954031868e-15,
5.218983,
3.1957054128772253e-16
],
[
0,
0,
9.07819847
]
] | [
58,
58,
12,
12,
12,
12
] | [
1,
1,
1
] | -0.020187 | 0 | 0.004887 | 63 | 63 | [
"Ce",
"Mg"
] |
mp-29230 | mp-29230 | KV4O8 | # generated using pymatgen
data_KV4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.92082868
_cell_length_b 7.38271842
_cell_length_c 7.38271839
_cell_angle_alpha 87.75739715
_cell_angle_beta 78.59076922
_cell_angle_gamma 78.59077449
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KV4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.23442444
_cell_length_b 10.23442444
_cell_length_c 2.92082868
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.4315612878474162,
0,
7.671604362147426
],
[
1.6941283038520827,
3.4809446592864255,
6.370475314036095
],
[
2.6005377245301666,
3.7559008163764473,
1.8789199921464936
],
[
0.7429714898487765,
1.3273650687249952,
3.701043639088646
],
[
3.55169453... | [
[
2.8631111232503392,
0,
0.5777844527423022
],
[
1.4315549051332228,
7.236831002000868,
0.2888924905140248
],
[
0,
0,
7.382718362925734
]
] | [
19,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.456236 | 0 | 0.031635 | 87 | 87 | [
"K",
"O",
"V"
] |
mvc-12183 | mvc-12183 | Mg(NiO2)2 | # generated using pymatgen
data_Mg(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82429319
_cell_length_b 5.92371880
_cell_length_c 5.91984116
_cell_angle_alpha 90.04686486
_cell_angle_beta 120.47641341
_cell_angle_gamma 120.50569627
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Mg(NiO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92177998
_cell_length_b 5.92177998
_cell_length_c 8.10947210
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.638739079325214,
4.183633840400361,
-0.1416340246974397
],
[
3.410938802362286,
0.6013820224470204,
2.9631782034685057
],
[
0.0000050966686426076955,
0,
2.915222269546524
],
[
0.8860553240566156,
2.392484006105124,
1.4107194112203743
],
[
0.88... | [
[
5.096668642541244,
0,
-2.8189288588428707
],
[
-3.324512357965037,
4.785063713484516,
-0.18990343665055953
],
[
0,
0,
5.830321909868749
]
] | [
12,
12,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.566608 | 0.4237 | 0.007497 | 88 | 88 | [
"Mg",
"Ni",
"O"
] |
mp-1217627 | mp-1217627 | Tb4CuPt3 | # generated using pymatgen
data_Tb4CuPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55857900
_cell_length_b 5.57979900
_cell_length_c 7.02459780
_cell_angle_alpha 89.58665201
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb4CuPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57979900
_cell_length_b 4.55857900
_cell_length_c 7.02459780
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.41334799
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
-2.1887187481467996e-16,
3.574448975281152,
2.249915690658094
],
[
-2.928426298004624e-16,
4.782483080090535,
5.787423597857894
],
[
2.2792895,
2.034297137462819,
4.84856893154295
],
[
2.2792895,
0.774054212067028,
1.2502377045129152
],
[
-4.6477... | [
[
4.558579,
0,
2.791324590505171e-16
],
[
-3.4165525819388026e-16,
5.579653797842022,
0.04025390202349295
],
[
0,
0,
7.0245978
]
] | [
65,
65,
65,
65,
29,
78,
78,
78
] | [
1,
1,
1
] | -1.032444 | 0 | 0 | 6 | 6 | [
"Cu",
"Pt",
"Tb"
] |
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