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-1683 | mp-1683 | ZrSe3 | # generated using pymatgen
data_ZrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78810200
_cell_length_b 5.48496700
_cell_length_c 10.15612659
_cell_angle_alpha 82.69718036
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48496700
_cell_length_b 3.78810200
_cell_length_c 10.15612659
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.30281964
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.9470255000000003,
1.5502957035685812,
6.382230965483221
],
[
2.8410764999999993,
3.8901782768655253,
3.076682702011414
],
[
2.8410765,
0.5826421204606103,
8.161453693564301
],
[
0.9470255000000001,
4.857831859973496,
1.2974599739303343
],
[
2.8... | [
[
3.788102,
0,
2.3195434945718433e-16
],
[
-3.331329522991544e-16,
5.440473980434106,
-0.6972129225053652
],
[
0,
0,
10.15612659
]
] | [
40,
40,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.402092 | 0.557 | 0 | 11 | 11 | [
"Zr",
"Se"
] |
mp-1079756 | mp-1079756 | PrMgAg | # generated using pymatgen
data_PrMgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84320048
_cell_length_b 7.84320048
_cell_length_c 4.33346000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000404
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_PrMgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84320048
_cell_length_b 7.84320048
_cell_length_c 4.33346000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.166730000000001,
3.9778665812018428,
5.546578325532396
],
[
2.1667300000000003,
2.8145440049353065,
1.6249780035050052
],
[
2.166730000000002,
6.792410586137148,
0.67164510884604
],
[
4.3334600000000005,
1.640102252539263,
6.896287080095107
],
[
... | [
[
4.33346,
0,
2.6534789591165445e-16
],
[
2.600521056034474e-15,
6.792410586137149,
-3.9215997610582805
],
[
0,
0,
7.84320048
]
] | [
59,
59,
59,
12,
12,
12,
47,
47,
47
] | [
1,
1,
1
] | -0.258144 | 0 | 0 | 189 | 189 | [
"Ag",
"Mg",
"Pr"
] |
mp-555574 | mp-555574 | Dy2O3 | # generated using pymatgen
data_Dy2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25298585
_cell_length_b 7.25298585
_cell_length_c 8.66399353
_cell_angle_alpha 79.95925118
_cell_angle_beta 79.95925118
_cell_angle_gamma 27.97988967
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | # generated using pymatgen
data_Dy2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.07569800
_cell_length_b 3.50684200
_cell_length_c 8.66399353
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.35101131
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7534210001069404,
1.8662754677940694,
3.888555948533668
],
[
1.75342100010694,
2.6531097888265367,
0.7075385782721614
],
[
-1.3468017876768805e-16,
0.4449335193618344,
6.970148993649096
],
[
-1.506257516107343e-15,
5.057035759944314,
3.5108901602298466... | [
[
3.506842000213882,
0,
2.1473214153387162e-16
],
[
-1.753421000106943,
6.923311227738382,
-1.2645474212364862
],
[
0,
0,
8.66399353
]
] | [
66,
66,
66,
66,
66,
66,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.966734 | 4.0275 | 0.042947 | 12 | 12 | [
"Dy",
"O"
] |
mp-1225290 | mp-1225290 | Fe(Mo3Se4)2 | # generated using pymatgen
data_Fe(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84307400
_cell_length_b 6.86545950
_cell_length_c 6.87016436
_cell_angle_alpha 93.49192629
_cell_angle_beta 90.48763385
_cell_angle_gamma 93.87402557
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Fe(Mo3Se4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84307400
_cell_length_b 6.86545950
_cell_length_c 6.87016436
_cell_angle_alpha 93.49192629
_cell_angle_beta 90.48763385
_cell_angle_gamma 93.87402557
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.9716959772970886,
5.973407604253449,
6.162548500251266
],
[
2.684757629696643,
5.256266425559856,
3.664829958677057
],
[
3.6538876124720234,
1.6495648644264382,
2.738632854700684
],
[
4.930077239713963,
4.004142508185179,
2.7844655460634438
],
[
... | [
[
6.842826165909399,
0,
-0.05823944214771213
],
[
-0.46742677433027735,
6.83675274029832,
-0.4181606447321865
],
[
0,
0,
6.87016436
]
] | [
26,
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.718738 | 0 | 0.071932 | 1 | 1 | [
"Fe",
"Mo",
"Se"
] |
mp-21428 | mp-21428 | Th2In | # generated using pymatgen
data_Th2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30646217
_cell_length_b 6.30646217
_cell_length_c 6.30646217
_cell_angle_alpha 103.18662071
_cell_angle_beta 103.18662071
_cell_angle_gamma 122.93948628
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Th2In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83564400
_cell_length_b 7.83564400
_cell_length_c 6.02422000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
3.969504331662863,
4.462888919205048,
5.3112110568638045
],
[
2.131580063744497,
2.7703185040559815,
2.385519249397055
],
[
5.807423306238071,
2.770318504055981,
8.236899986659294
],
[
3.9694990383197033,
1.0777480889069155,
5.311208179192546
],
[
... | [
[
5.292668912585994,
0,
2.877304710304268
],
[
2.646334457396573,
5.540637008111963,
1.4386523557520825
],
[
0,
0,
6.30646217
]
] | [
90,
90,
90,
90,
49,
49
] | [
1,
1,
1
] | -0.17574 | 0 | 0.030067 | 140 | 140 | [
"In",
"Th"
] |
mp-1208220 | mp-1208220 | Ti5Sn3Au | # generated using pymatgen
data_Ti5Sn3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31992936
_cell_length_b 8.31992936
_cell_length_c 5.65634200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999492
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ti5Sn3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31992936
_cell_length_b 8.31992936
_cell_length_c 5.65634200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.414085500000002,
5.175048674038772,
2.987815133247172
],
[
4.242256500000001,
2.030221878247014,
1.1721489079139205
],
[
1.4140855,
2.118880580054112e-16,
2.3442981758378396
],
[
4.2422565,
6.133688687182739e-16,
5.975631184162159
],
[
1.414085... | [
[
5.656342,
0,
3.4635105625913694e-16
],
[
2.7585873303781454e-15,
7.205270552285786,
-4.15996531883891
],
[
0,
0,
8.31992936
]
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
50,
50,
50,
50,
50,
50,
79,
79
] | [
1,
1,
1
] | -0.368967 | 0 | 0.011265 | 193 | 193 | [
"Au",
"Sn",
"Ti"
] |
mp-10686 | mp-10686 | Li2CdGe | # generated using pymatgen
data_Li2CdGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56201961
_cell_length_b 4.56201961
_cell_length_c 4.56201961
_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_Li2CdGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45167000
_cell_length_b 6.45167000
_cell_length_c 6.45167000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.3169416249409251,
0.9312183534225579,
2.2810098049999996
],
[
3.950824874822777,
2.7936550602676786,
6.843029415000001
],
[
0,
0,
0
],
[
2.633883249881851,
1.8624367068451186,
4.56201961
]
] | [
[
3.950824874822777,
0,
2.2810098050000005
],
[
1.3169416249409258,
3.724873413690238,
2.2810098050000005
],
[
0,
0,
4.56201961
]
] | [
3,
3,
48,
32
] | [
1,
1,
1
] | -0.257562 | 0 | 0.012116 | 225 | 225 | [
"Li",
"Cd",
"Ge"
] |
mp-1224440 | mp-1224440 | HfCrCuSe4 | # generated using pymatgen
data_HfCrCuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58106220
_cell_length_b 7.58106220
_cell_length_c 7.58106220
_cell_angle_alpha 120.44628554
_cell_angle_beta 119.41915702
_cell_angle_gamma 90.11886666
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_HfCrCuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52986600
_cell_length_b 7.64752200
_cell_length_c 10.71011399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
7.639177457690803,
3.111873998974024,
13.182459960069204
],
[
4.371343175120783,
3.111873998974024,
3.7316438782357295
],
[
4.371343175120784,
3.111873998974024,
7.522174978227032
],
[
3.2678342825700186,
4.009100001185679e-16,
9.450816081833475
],
[... | [
[
6.535668565140039,
0,
3.73950776370174
],
[
2.207017785101527,
6.223747997948048,
3.723779992769719
],
[
0,
0,
7.581062199982605
]
] | [
72,
72,
24,
24,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.061237 | 0.0793 | 0.026603 | 74 | 74 | [
"Cr",
"Cu",
"Hf",
"Se"
] |
mp-1174037 | mp-1174037 | Li5Co3O8 | # generated using pymatgen
data_Li5Co3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91479400
_cell_length_b 5.01048161
_cell_length_c 5.69598476
_cell_angle_alpha 106.91949152
_cell_angle_beta 89.68936721
_cell_angle_gamma 99.87637159
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Li5Co3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91479400
_cell_length_b 5.01048161
_cell_length_c 5.69598476
_cell_angle_alpha 106.91949152
_cell_angle_beta 89.68936721
_cell_angle_gamma 99.87637159
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
4.04163707012236,
2.3437281564169585,
5.756699482121751
],
[
1.683479707194617,
2.34549716806814,
4.323658800579831
],
[
4.082760949742761,
2.371867235081748,
2.857160524035339
],
[
1.7246035868150185,
2.373636246732929,
1.4241198424934187
],
[
2... | [
[
4.914721769006247,
0,
0.02664574435250194
],
[
0.8515188879311305,
4.717364403149888,
1.458188820262668
],
[
0,
0,
5.69598476
]
] | [
3,
3,
3,
3,
3,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.719819 | 0 | 0.054087 | 2 | 2 | [
"Co",
"Li",
"O"
] |
mp-1519267 | mp-1519267 | NaEuNb2O6 | # generated using pymatgen
data_NaEuNb2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73260438
_cell_length_b 5.73260438
_cell_length_c 5.73260438
_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_NaEuNb2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10712686
_cell_length_b 8.10712686
_cell_length_c 8.10712686
_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
],
[
3.3097206819506275,
2.340325938040653,
5.73260438
],
[
4.964581022925941,
3.5104889070609797,
8.59890657
],
[
1.6548603409753133,
1.1701629690203255,
2.8663021899999994
],
[
3.3097206819506275,
2.340325938040653,
2.8663021900... | [
[
4.964581022925941,
0,
2.8663021900000003
],
[
1.6548603409753138,
4.680651876081306,
2.8663021900000003
],
[
0,
0,
5.73260438
]
] | [
11,
63,
41,
41,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.009045 | 0 | 0 | 225 | 225 | [
"Eu",
"Na",
"Nb",
"O"
] |
mp-1221772 | mp-1221772 | MnCd4S5 | # generated using pymatgen
data_MnCd4S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.00118905
_cell_length_b 11.00118905
_cell_length_c 6.76434683
_cell_angle_alpha 89.98621705
_cell_angle_beta 89.98621705
_cell_angle_gamma 141.77697154
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_MnCd4S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20375000
_cell_length_b 20.78967600
_cell_length_c 6.76434683
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.04209720
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.220898077203091,
0.4577914314690383,
6.732853322787899
],
[
4.223721547898948,
4.524794826002626,
5.9968633704070715
],
[
0.8645364661383195,
5.0162726169688145,
8.308979897127937
],
[
0.8626333429288848,
2.274962581647855,
5.219081658645673
],
[
... | [
[
6.764346634280109,
0,
0.0016272167694347873
],
[
0.004725473967960846,
6.806700241897216,
2.358563870073933
],
[
0,
0,
11.001189050000002
]
] | [
25,
25,
48,
48,
48,
48,
48,
48,
48,
48,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -0.865974 | 0.6096 | 0 | 8 | 8 | [
"Cd",
"Mn",
"S"
] |
mp-755383 | mp-755383 | Li3FeP2HO8 | # generated using pymatgen
data_Li3FeP2HO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09200937
_cell_length_b 6.27159601
_cell_length_c 5.03623905
_cell_angle_alpha 89.81762659
_cell_angle_beta 112.83996913
_cell_angle_gamma 90.95233579
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li3FeP2HO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03623905
_cell_length_b 5.09200937
_cell_length_c 6.27159601
_cell_angle_alpha 90.95233579
_cell_angle_beta 89.81762659
_cell_angle_gamma 112.83996913
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.3627776225806967,
1.0611146687372361,
1.5499442604450058
],
[
7.01215515027308,
4.692094798154751,
3.2364659529524045
],
[
4.649703989994292,
3.631336729335374,
4.82275943075886
],
[
1.9767630248237336,
4.691785119278715,
6.3559111457767345
],
[
... | [
[
5.0362135374572095,
0,
0.016030404787090308
],
[
1.976247738123594,
4.692104182363115,
0.0846324026583969
],
[
0,
0,
6.2715960100000006
]
] | [
3,
3,
3,
26,
15,
15,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.443041 | 4.1774 | 0.034161 | 2 | 2 | [
"Fe",
"H",
"Li",
"O",
"P"
] |
mp-1220636 | mp-1220636 | Nb3Al2Mo3 | # generated using pymatgen
data_Nb3Al2Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09565044
_cell_length_b 5.09565044
_cell_length_c 5.09564994
_cell_angle_alpha 90.23345054
_cell_angle_beta 90.23345054
_cell_angle_gamma 90.23345003
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Nb3Al2Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22100385
_cell_length_b 7.22100385
_cell_length_c 8.78989068
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.851238034163614,
2.547782749484245,
3.8461145178495655
],
[
1.2599270279778856,
1.2547830041209909,
2.54782497
],
[
2.563517341784708,
3.8407824948475002,
1.2495354221504358
],
[
1.2799356821834522,
3.831314934150416,
3.820918825394041
],
[
3.8... | [
[
5.095608142613641,
0,
0.020762071229812464
],
[
0.020846793337164063,
5.09556549896849,
-0.020762071229811836
],
[
0,
0,
5.09564994
]
] | [
41,
41,
41,
13,
13,
42,
42,
42
] | [
1,
1,
1
] | -0.216148 | 0 | 0.024551 | 155 | 155 | [
"Al",
"Mo",
"Nb"
] |
mp-1112126 | mp-1112126 | Cs2RbLaCl6 | # generated using pymatgen
data_Cs2RbLaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38362063
_cell_length_b 8.38362063
_cell_length_c 8.38362063
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Cs2RbLaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.85623000
_cell_length_b 11.85623000
_cell_length_c 11.85623000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
2.4201428137570997,
1.711299395047538,
4.191810315000001
],
[
7.260428441271299,
5.133898185142613,
12.575430944999997
],
[
4.840285627514199,
3.422598790095076,
8.38362063
],
[
0,
0,
0
],
[
3.5536457422940013,
5.2421823656636395,
6.15509... | [
[
7.2604284412713,
0,
4.191810314999999
],
[
2.4201428137570984,
6.845197580190149,
4.191810314999999
],
[
0,
0,
8.38362063
]
] | [
55,
55,
37,
57,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.512995 | 4.7798 | 0.032817 | 225 | 225 | [
"Cl",
"Cs",
"La",
"Rb"
] |
mp-504801 | mp-504801 | ErHO2 | # generated using pymatgen
data_ErHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61623600
_cell_length_b 4.30773900
_cell_length_c 5.95160305
_cell_angle_alpha 70.28900898
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural E... | # generated using pymatgen
data_ErHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30773900
_cell_length_b 3.61623600
_cell_length_c 5.95160305
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.71099102
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.904059,
0.6641617934982461,
4.590117278075029
],
[
2.7121769999999996,
3.3911689559949374,
-0.09141057824459646
],
[
0.9040590000000003,
2.094403952891001,
1.6520834516526257
],
[
2.7121769999999996,
1.9609267966021822,
2.8466232481778078
],
[
... | [
[
3.616236,
0,
2.214305921180714e-16
],
[
-2.483173910925332e-16,
4.055330749493184,
-1.4528963501695678
],
[
0,
0,
5.95160305
]
] | [
68,
68,
1,
1,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.02638 | 4.3865 | 0 | 11 | 11 | [
"Er",
"H",
"O"
] |
mp-1183125 | mp-1183125 | AcEu3 | # generated using pymatgen
data_AcEu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99991198
_cell_length_b 7.99991198
_cell_length_c 6.44120000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999986
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_AcEu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.99991198
_cell_length_b 7.99991198
_cell_length_c 6.44120000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.6103000000000018,
4.618751341662135,
-1.1285737529692862e-8
],
[
4.830900000000001,
2.3093756708310678,
3.999955984357131
],
[
4.8309000000000015,
5.7682269161886035,
-1.990950108425006
],
[
4.830900000000001,
2.3198001926091987,
-5.66834076456565e-9
... | [
[
6.4412,
0,
3.9440974813339657e-16
],
[
2.6524810222221753e-15,
6.928127012493203,
-3.999956006928607
],
[
0,
0,
7.999911980000001
]
] | [
89,
89,
63,
63,
63,
63,
63,
63
] | [
1,
1,
1
] | 0.051748 | 0 | 0.051748 | 194 | 194 | [
"Ac",
"Eu"
] |
mp-12742 | mp-12742 | MgPd3 | # generated using pymatgen
data_MgPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43158061
_cell_length_b 8.43158061
_cell_length_c 8.43158061
_cell_angle_alpha 152.71562968
_cell_angle_beta 152.71562968
_cell_angle_gamma 38.96915617
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_MgPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97730600
_cell_length_b 3.97730600
_cell_length_c 15.89742999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.4499052625842326,
0.47723594191516294,
1.8537126656745717
],
[
3.1875152032995446,
3.3811492038965807,
4.701711653458179
],
[
3.7512585760842345,
1.9291925729058723,
7.02446339179255
],
[
1.704872122741431,
3.8583851458117446,
7.024463391906574
],
... | [
[
3.865096686284692,
0,
-0.9380781455476482
],
[
-0.2276762204009148,
3.8583851458117446,
-0.938078145319601
],
[
0,
0,
8.43158061
]
] | [
12,
12,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.496165 | 0 | 0 | 139 | 139 | [
"Mg",
"Pd"
] |
mp-629015 | mp-629015 | BN | # generated using pymatgen
data_BN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51594450
_cell_length_b 2.51594450
_cell_length_c 7.25825300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001324
_symmetry_Int_Tables_number 1
_chemical_formula_structural BN
... | # generated using pymatgen
data_BN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.51594450
_cell_length_b 2.51594450
_cell_length_c 7.25825300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BN
... | [
[
0,
0,
1.8145632500000008
],
[
0,
0,
5.44368975
],
[
-5.610119763198979e-17,
1.452581331239226,
5.44368975
],
[
1.2579719982514028,
0.7262906656196129,
1.8145632500000013
]
] | [
[
2.5159439965028056,
0,
7.127089288245279e-16
],
[
-1.2579719982514033,
2.1788719968588386,
1.5405716893786942e-16
],
[
0,
0,
7.258253
]
] | [
5,
5,
7,
7
] | [
1,
1,
1
] | -1.457823 | 4.0021 | 0.003557 | 194 | 194 | [
"B",
"N"
] |
mp-1216582 | mp-1216582 | U2Al3Si | # generated using pymatgen
data_U2Al3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38599544
_cell_length_b 5.38599544
_cell_length_c 5.38599515
_cell_angle_alpha 59.69476074
_cell_angle_beta 59.69476074
_cell_angle_gamma 59.69474786
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_U2Al3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36112645
_cell_length_b 5.36112645
_cell_length_c 13.22329298
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.7749812301805545,
0.5467364786620115,
4.035392974312736
],
[
5.434505735033894,
3.833954182540267,
6.68697507751439
],
[
0.7797454850343832,
2.190345330601139,
1.3340932254567817
],
[
2.324997997572841,
2.4756020753580916e-17,
1.3340932254567817
],
... | [
[
4.649995995145682,
0,
2.6681864509135633
],
[
1.5594909700687665,
4.380690661202278,
2.6681864509135633
],
[
0,
0,
5.38599515
]
] | [
92,
92,
13,
13,
13,
14
] | [
1,
1,
1
] | -0.191069 | 0 | 0.034925 | 166 | 166 | [
"Al",
"Si",
"U"
] |
mp-1172964 | mp-1172964 | Li2NiPO4F | # generated using pymatgen
data_Li2NiPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30800600
_cell_length_b 5.34362425
_cell_length_c 7.37958704
_cell_angle_alpha 107.08995663
_cell_angle_beta 108.19144544
_cell_angle_gamma 94.68882634
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Li2NiPO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30800600
_cell_length_b 5.34362425
_cell_length_c 7.37958704
_cell_angle_alpha 107.08995663
_cell_angle_beta 108.19144544
_cell_angle_gamma 94.68882634
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.6049976610143852,
2.938971277160837,
-0.17022640904534114
],
[
2.0935577513904238,
0.6592419190775103,
5.3200393433326125
],
[
1.5568706079982835,
4.976118099142337,
1.1846179471300147
],
[
3.624848082856143,
2.2158161169915402,
4.091222339688598
],
... | [
[
5.042704822635216,
0,
-1.657122737701566
],
[
-0.9758345682647563,
5.013589668323386,
-1.5703457129717033
],
[
0,
0,
7.37958704
]
] | [
3,
3,
3,
3,
28,
28,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.490565 | 4.351 | 0.052702 | 1 | 1 | [
"F",
"Li",
"Ni",
"O",
"P"
] |
mp-753657 | mp-753657 | TiOF | # generated using pymatgen
data_TiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88285400
_cell_length_b 2.88285400
_cell_length_c 3.96878800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | # generated using pymatgen
data_TiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88285400
_cell_length_b 2.88285400
_cell_length_c 3.96878800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | [
[
0,
0,
0
],
[
1.441427,
1.441427,
1.765238961754572e-16
],
[
0,
0,
1.984394
]
] | [
[
2.882854,
0,
1.765238961754572e-16
],
[
-1.765238961754572e-16,
2.882854,
1.765238961754572e-16
],
[
0,
0,
3.968788
]
] | [
22,
8,
9
] | [
1,
1,
1
] | -3.463336 | 0 | 0.003608 | 123 | 123 | [
"Ti",
"O",
"F"
] |
mp-632810 | mp-632810 | Pr3Ga10Ni | # generated using pymatgen
data_Pr3Ga10Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26801600
_cell_length_b 4.31959600
_cell_length_c 15.39924100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Pr3Ga10Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26801600
_cell_length_b 4.31959600
_cell_length_c 15.39924100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-1.3224948537524274e-16,
2.159798,
7.6996205
],
[
0,
0,
3.80469047387
],
[
0,
0,
11.59455052613
],
[
2.134008,
2.159798,
2.816690570551
],
[
2.134008,
2.159798,
12.582550429449
],
[
2.134008,
2.159798,
5.266879205302
],
... | [
[
4.268016,
0,
2.6134060665548453e-16
],
[
-2.644989707504855e-16,
4.319596,
2.644989707504855e-16
],
[
0,
0,
15.399241
]
] | [
59,
59,
59,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
28
] | [
1,
1,
1
] | -0.556416 | 0 | 0.001187 | 47 | 47 | [
"Ga",
"Ni",
"Pr"
] |
mp-1222142 | mp-1222142 | Mg3ZnO4 | # generated using pymatgen
data_Mg3ZnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.00975456
_cell_length_b 10.00975456
_cell_length_c 10.00975488
_cell_angle_alpha 17.38510170
_cell_angle_beta 17.38510170
_cell_angle_gamma 17.38509873
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mg3ZnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02559428
_cell_length_b 3.02559428
_cell_length_c 29.56846348
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.1118385542813192,
0.6519239483315471,
2.7375348837846203
],
[
2.2256534888607464,
1.305006742650568,
5.462142825731609
],
[
3.3394684234401737,
1.958089536969589,
8.186750767678596
],
[
0,
0,
0
],
[
0.5567294150106047,
0.3264369966200983,
... | [
[
2.9908411548146177,
0,
0.45726538573160974
],
[
1.4604658229068752,
2.6100134853011356,
0.45726538573160974
],
[
0,
0,
10.00975488
]
] | [
12,
12,
12,
30,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.70177 | 3.1289 | 0.035979 | 166 | 166 | [
"Mg",
"O",
"Zn"
] |
mp-774498 | mp-774498 | Li3Ti(FeO3)2 | # generated using pymatgen
data_Li3Ti(FeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70235443
_cell_length_b 6.70235443
_cell_length_c 6.02432570
_cell_angle_alpha 76.82643041
_cell_angle_beta 76.82643041
_cell_angle_gamma 25.74372810
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Li3Ti(FeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.06785800
_cell_length_b 2.98618600
_cell_length_c 6.02432570
_cell_angle_alpha 90.00000000
_cell_angle_beta 103.51950502
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
0,
0,
0
],
[
0.7568959433253573,
3.917747265496452,
3.3122547311626236
],
[
1.8405103019462483,
1.9396467369352437,
1.3519085227008762
],
[
-0.1568695064066688,
2.928697001215848,
-0.6864771430638822
],
[
0.9075716098963958,
0.919733863655827... | [
[
2.911145258084944,
0,
-0.6652368900087364
],
[
-0.3137390128133376,
5.857394002431696,
-1.3729542861277644
],
[
0,
0,
6.702354430000001
]
] | [
3,
3,
3,
22,
26,
26,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.321908 | 0 | 0.064303 | 12 | 12 | [
"Fe",
"Li",
"O",
"Ti"
] |
mp-510125 | mp-510125 | Ce(Ni2Sn)2 | # generated using pymatgen
data_Ce(Ni2Sn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71216169
_cell_length_b 6.71216169
_cell_length_c 6.71216169
_cell_angle_alpha 110.77452946
_cell_angle_beta 110.77452946
_cell_angle_gamma 106.89491583
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_Ce(Ni2Sn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62537400
_cell_length_b 7.62537400
_cell_length_c 7.99498600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
-2.4647213919142286,
4.138495930481679,
3.5711185916573416
],
[
-0.821573797304743,
1.379498643493893,
1.1903728638857807
],
[
0.74186733775573,
1.0728360950452012,
3.7580173847462124
],
[
2.133670377550567,
1.6861611919425858,
1.7414431270398838
],
... | [
[
6.27576005999231,
0,
-2.380745727689773
],
[
-3.2862951892189725,
5.517994573975572,
-1.9506702344568778
],
[
0,
0,
6.71216169
]
] | [
58,
58,
28,
28,
28,
28,
28,
28,
28,
28,
50,
50,
50,
50
] | [
1,
1,
1
] | -0.406371 | 0 | 0.007043 | 140 | 140 | [
"Ce",
"Ni",
"Sn"
] |
mp-867146 | mp-867146 | ScNbRu2 | # generated using pymatgen
data_ScNbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51363229
_cell_length_b 4.51363229
_cell_length_c 4.51363229
_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_ScNbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38324000
_cell_length_b 6.38324000
_cell_length_c 6.38324000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6059468176544867,
1.8426826661749909,
4.513632289999999
],
[
0,
0,
0
],
[
1.3029734088272449,
0.921341333087495,
2.2568161449999997
],
[
3.90892022648173,
2.7640239992624864,
6.7704484350000005
]
] | [
[
3.9089202264817304,
0,
2.2568161450000006
],
[
1.3029734088272424,
3.6853653323499818,
2.256816145
],
[
0,
0,
4.513632289999999
]
] | [
21,
41,
44,
44
] | [
1,
1,
1
] | -0.534355 | 0 | 0 | 225 | 225 | [
"Sc",
"Nb",
"Ru"
] |
mp-18656 | mp-18656 | GdGaO3 | # generated using pymatgen
data_GdGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37317100
_cell_length_b 5.61965200
_cell_length_c 7.70335400
_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_GdGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37317100
_cell_length_b 5.61965200
_cell_length_c 7.70335400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0.09089793380699969,
5.265186830448,
5.777515500000001
],
[
2.777483433807,
3.1642911695520004,
1.9258385000000005
],
[
2.595687566193,
2.455360830448,
5.777515500000001
],
[
5.282273066193,
0.35446516955199997,
1.9258385000000005
],
[
-1.7205222... | [
[
5.373171,
0,
3.2901183332106917e-16
],
[
-3.441044417061011e-16,
5.619652,
3.441044417061011e-16
],
[
0,
0,
7.703354
]
] | [
64,
64,
64,
64,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.077734 | 3.4086 | 0.051848 | 62 | 62 | [
"Ga",
"Gd",
"O"
] |
mp-7911 | mp-7911 | KCuO | # generated using pymatgen
data_KCuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18001881
_cell_length_b 7.18001881
_cell_length_c 7.18001881
_cell_angle_alpha 98.59896441
_cell_angle_beta 98.59896441
_cell_angle_gamma 134.50448191
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KCuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.36425600
_cell_length_b 9.36425600
_cell_length_c 5.55266600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KC... | [
[
4.327759942924753,
4.570715602170807,
4.038369574982426
],
[
3.3533769972791965,
2.0508133145613754,
6.362264024722728
],
[
5.913755977390539,
4.570715602170807,
7.435802287975958
],
[
1.7673809628134098,
2.0508133145613754,
2.9648313117291947
],
[
... | [
[
5.120757959523912,
0,
2.1470765262134743
],
[
2.560378980680037,
6.621528916732182,
1.0735382634916777
],
[
0,
0,
7.180018810000001
]
] | [
19,
19,
19,
19,
29,
29,
29,
29,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.224797 | 1.3559 | 0 | 139 | 139 | [
"K",
"Cu",
"O"
] |
mp-20745 | mp-20745 | Pb | # generated using pymatgen
data_Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54838787
_cell_length_b 3.54838787
_cell_length_c 5.84127500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999757
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb
... | # generated using pymatgen
data_Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54838787
_cell_length_b 3.54838787
_cell_length_c 5.84127500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb
... | [
[
1.7741940001651437,
1.0243313334258133,
4.380956250000001
],
[
4.106632071680411e-16,
2.048662666851626,
1.4603187500000006
]
] | [
[
3.548388000330288,
0,
1.0051765119909289e-15
],
[
-1.774194000165144,
3.07299400027744,
2.1727609235643973e-16
],
[
0,
0,
5.841275
]
] | [
82,
82
] | [
1,
1,
1
] | 0.014271 | 0 | 0.014271 | 194 | 194 | [
"Pb"
] |
mp-1216735 | mp-1216735 | Tl5In3Se8 | # generated using pymatgen
data_Tl5In3Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01101900
_cell_length_b 8.28662600
_cell_length_c 8.28662600
_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_Tl5In3Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28662600
_cell_length_b 8.28662600
_cell_length_c 7.01101900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.75275475,
0,
1.0732527471389097e-16
],
[
5.25826425,
4.143313,
4.143313000000001
],
[
1.7527547499999998,
4.143313,
4.143313
],
[
5.25826425,
0,
3.219758241416729e-16
],
[
5.25826425,
0,
4.143313
],
[
1.7527547499999998,
4.1... | [
[
7.011019,
0,
4.293010988555639e-16
],
[
-5.074095003315618e-16,
8.286626,
5.074095003315618e-16
],
[
0,
0,
8.286626
]
] | [
81,
81,
81,
81,
81,
49,
49,
49,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.694584 | 0.7485 | 0.000653 | 111 | 111 | [
"In",
"Se",
"Tl"
] |
mp-1078524 | mp-1078524 | ErZnNi | # generated using pymatgen
data_ErZnNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98941033
_cell_length_b 6.98941033
_cell_length_c 3.72166500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000314
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ErZnNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98941033
_cell_length_b 6.98941033
_cell_length_c 3.72166500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.860832500000002,
6.053006711731857,
-0.6055831474972105
],
[
1.8608325000000008,
2.5020526953413453,
-1.444560705768062
],
[
1.8608325000000012,
3.550954016390512,
2.0501445167152323
],
[
3.721665000000002,
6.0530067117318564,
1.8037085297157698
],
... | [
[
3.721665,
0,
2.278862564874367e-16
],
[
2.3174352030931328e-15,
6.053006711731857,
-3.4947048332750197
],
[
0,
0,
6.989410329999999
]
] | [
68,
68,
68,
30,
30,
30,
28,
28,
28
] | [
1,
1,
1
] | -0.477694 | 0 | 0 | 189 | 189 | [
"Er",
"Ni",
"Zn"
] |
mp-865888 | mp-865888 | TiSnRu2 | # generated using pymatgen
data_TiSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45737346
_cell_length_b 4.45737346
_cell_length_c 4.45737346
_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_TiSnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30367800
_cell_length_b 6.30367800
_cell_length_c 6.30367800
_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
],
[
2.573465767009694,
1.8197150950039933,
4.4573734599999995
],
[
3.860198650514542,
2.7295726425059907,
6.686060189999999
],
[
1.2867328835048468,
0.9098575475019963,
2.22868673
]
] | [
[
3.860198650514541,
0,
2.2286867299999997
],
[
1.286732883504848,
3.6394301900079884,
2.2286867299999997
],
[
0,
0,
4.45737346
]
] | [
22,
50,
44,
44
] | [
1,
1,
1
] | -0.583422 | 0.1133 | 0 | 225 | 225 | [
"Ti",
"Sn",
"Ru"
] |
mp-1188536 | mp-1188536 | Sm5Ge3C | # generated using pymatgen
data_Sm5Ge3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73606000
_cell_length_b 8.73606010
_cell_length_c 6.64861700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999964
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Sm5Ge3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73606005
_cell_length_b 8.73606005
_cell_length_c 6.64861700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
9.655203485694685e-16,
2.521883305476742,
4.368030017487873
],
[
6.6486170000000016,
5.043766610953484,
-6.502425266260178e-8
],
[
3.3243085000000017,
5.043766610953484,
-6.502425310669099e-8
],
[
3.3243085000000008,
2.521883305476742,
4.3680300174878735... | [
[
6.648617,
0,
4.0711037639033387e-16
],
[
2.896561045708405e-15,
7.5656499164302256,
-4.368030147536379
],
[
0,
0,
8.7360601
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
32,
32,
32,
32,
32,
32,
6,
6
] | [
1,
1,
1
] | -0.645746 | 0 | 0.029602 | 193 | 193 | [
"C",
"Ge",
"Sm"
] |
mp-1206768 | mp-1206768 | Rb2NaVCl6 | # generated using pymatgen
data_Rb2NaVCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30351078
_cell_length_b 7.30351078
_cell_length_c 7.30351078
_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_Rb2NaVCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.32872400
_cell_length_b 10.32872400
_cell_length_c 10.32872400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
6.325025872293499,
4.472468685479092,
10.955266169999998
],
[
2.1083419574311666,
1.4908228951596973,
3.65175539
],
[
4.216683914862333,
2.9816457903193947,
7.303510779999998
],
[
0,
0,
0
],
[
3.0851663030964294,
4.58185334294275,
5.34366... | [
[
6.325025872293501,
0,
3.651755389999999
],
[
2.1083419574311653,
5.963291580638789,
3.6517553899999986
],
[
0,
0,
7.303510779999999
]
] | [
37,
37,
11,
23,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -2.02754 | 0 | 0 | 225 | 225 | [
"Cl",
"Na",
"Rb",
"V"
] |
mp-756849 | mp-756849 | LiFeF4 | # generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73113219
_cell_length_b 4.73113219
_cell_length_c 3.09301700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 93.26055009
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiFeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49777001
_cell_length_b 6.87847601
_cell_length_c 3.09301700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5465085,
0,
9.469633421895873e-17
],
[
3.093017,
2.361736751079393,
2.2310206810517665
],
[
3.0930169999999997,
3.7431307472062363,
3.5359580635230303
],
[
1.5465085,
1.468438165824626,
3.176657857973329
],
[
-6.00286808459969e-17,
0.980342... | [
[
3.093017,
0,
1.8939266843791745e-16
],
[
-2.8922933526380484e-16,
4.723473502158787,
-0.2690908278964677
],
[
0,
0,
4.73113219
]
] | [
3,
26,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.815824 | 3.1454 | 0.015399 | 65 | 65 | [
"F",
"Fe",
"Li"
] |
mp-147 | mp-147 | Se | # generated using pymatgen
data_Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75373502
_cell_length_b 6.75373502
_cell_length_c 6.75373483
_cell_angle_alpha 113.38081957
_cell_angle_beta 113.38081957
_cell_angle_gamma 113.38082801
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | # generated using pymatgen
data_Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.28840165
_cell_length_b 11.28840165
_cell_length_c 5.31341655
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | [
[
-1.52106891976262,
4.901514149471031,
-0.8820056392964362
],
[
2.647570750349373,
4.276001256916105,
0.9501081769690842
],
[
2.1425371166122824,
3.533314758919759,
3.1688557833679063
],
[
4.084795625245475,
0.7426864979963477,
3.5621620870953334
],
[... | [
[
5.1274528780220825,
0,
-1.3934211358290185
],
[
-2.5637261725392277,
5.644200647467378,
-2.680157436372085
],
[
0,
0,
6.75373502
]
] | [
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | 0.029131 | 1.5761 | 0.029131 | 148 | 148 | [
"Se"
] |
mp-1030465 | mp-1030465 | MoW3(Se3S)2 | # generated using pymatgen
data_MoW3(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28662634
_cell_length_b 3.28662634
_cell_length_c 37.39701000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000682
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_MoW3(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28662634
_cell_length_b 3.28662634
_cell_length_c 37.39701000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | [
[
0,
0,
33.885019393890005
],
[
0,
0,
19.832756313300003
],
[
1.6433130006002694,
0.9487673336633483,
26.85849518499
],
[
1.6433130006002694,
0.9487673336633483,
12.80709223563
],
[
0,
0,
25.162727766540005
],
[
1.6433130006002694,
... | [
[
3.286626001200539,
0,
9.310253725911443e-16
],
[
-1.6433130006002699,
2.846302000990045,
2.0124782136371905e-16
],
[
0,
0,
37.39701
]
] | [
42,
74,
74,
74,
34,
34,
34,
34,
34,
34,
16,
16
] | [
1,
1,
1
] | -0.960112 | 0.6429 | 0.073529 | 156 | 156 | [
"Mo",
"S",
"Se",
"W"
] |
mp-756945 | mp-756945 | Mn3(OF)2 | # generated using pymatgen
data_Mn3(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88736227
_cell_length_b 6.16004428
_cell_length_c 5.93085400
_cell_angle_alpha 90.00349077
_cell_angle_beta 89.99919553
_cell_angle_gamma 118.08711854
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Mn3(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88736227
_cell_length_b 5.93085400
_cell_length_c 6.16004428
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.08711854
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.193904517552981,
5.9308480573216,
2.772218639858146
],
[
4.032226002167721,
3.3520890198469018,
4.2625145684982915
],
[
1.161699291677098,
2.578747175766723,
4.669716317726846
],
[
2.5969522588257123,
2.9654210632338063,
1.3861123997705436
],
[
... | [
[
5.194023737685754,
0,
2.7718499076566983
],
[
-0.00009844413626620499,
5.930853988175588,
0.00036133982957870187
],
[
0,
0,
6.16004428
]
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.354794 | 0.6177 | 0.048317 | 14 | 14 | [
"F",
"Mn",
"O"
] |
mp-20422 | mp-20422 | KMnP | # generated using pymatgen
data_KMnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79300500
_cell_length_b 3.79300500
_cell_length_c 10.47834900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | # generated using pymatgen
data_KMnP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79300500
_cell_length_b 3.79300500
_cell_length_c 10.47834900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | [
[
-1.1612728580999767e-16,
1.8965025,
3.1727183370120002
],
[
1.8965025,
0,
7.305630662988
],
[
1.8965024999999998,
1.8965025,
2.3225457161999533e-16
],
[
0,
0,
0
],
[
-1.1612728580999767e-16,
1.8965025,
9.196605915273
],
[
1.896502... | [
[
3.793005,
0,
2.3225457161999533e-16
],
[
-2.3225457161999533e-16,
3.793005,
2.3225457161999533e-16
],
[
0,
0,
10.478349
]
] | [
19,
19,
25,
25,
15,
15
] | [
1,
1,
1
] | -0.425209 | 0 | 0 | 129 | 129 | [
"K",
"Mn",
"P"
] |
mp-1206668 | mp-1206668 | DyNiAs | # generated using pymatgen
data_DyNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06133810
_cell_length_b 4.06133810
_cell_length_c 3.87724100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000167
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_DyNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06133810
_cell_length_b 4.06133810
_cell_length_c 3.87724100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.9386205000000005,
1.1724073029232391,
2.030669084172155
],
[
3.877241000000001,
2.3448146058464783,
6.834430917724984e-8
],
[
0,
0,
0
]
] | [
[
3.877241,
0,
2.3741253900864415e-16
],
[
1.3465925707095837e-15,
3.517221908769717,
-2.030668947483537
],
[
0,
0,
4.0613381
]
] | [
66,
28,
33
] | [
1,
1,
1
] | -1.05012 | 0 | 0.00349 | 187 | 187 | [
"As",
"Dy",
"Ni"
] |
mp-1218767 | mp-1218767 | Sr2Nd2TlNi2O9 | # generated using pymatgen
data_Sr2Nd2TlNi2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.19873935
_cell_length_b 15.19508187
_cell_length_c 3.82846062
_cell_angle_alpha 82.81800197
_cell_angle_beta 82.70940004
_cell_angle_gamma 14.47259798
_symmetry_Int_Tables_number 1
_chemical_formula_stru... | # generated using pymatgen
data_Sr2Nd2TlNi2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39369000
_cell_length_b 5.43475400
_cell_length_c 29.90769400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | [
[
2.201106568704144,
2.186941166833037,
2.0080119783207855
],
[
1.5744196434970306,
1.5452964030662244,
12.229790027021116
],
[
2.6131371499051914,
2.660799305160949,
5.484079713322294
],
[
1.1104103610842286,
1.1222052534334055,
8.753722292016256
],
[... | [
[
3.7984226358811277,
0,
-0.47863993220592466
],
[
-0.08957954915551593,
3.7973661975535022,
-0.4786399324564715
],
[
0,
0,
15.195081870000001
]
] | [
38,
38,
60,
60,
81,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.461175 | 0 | 0.005907 | 42 | 42 | [
"Nd",
"Ni",
"O",
"Sr",
"Tl"
] |
mp-1222087 | mp-1222087 | Mn3Sn2Pd5 | # generated using pymatgen
data_Mn3Sn2Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.70013959
_cell_length_b 18.70013959
_cell_length_c 18.70013919
_cell_angle_alpha 13.90477343
_cell_angle_beta 13.90477343
_cell_angle_gamma 13.90477464
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Mn3Sn2Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52709778
_cell_length_b 4.52709778
_cell_length_c 55.54973538
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0.6705359185463506,
0.39097192717987495,
13.201288523842905
],
[
6.036768385165231,
3.5198814921104673,
6.5948102817793774
],
[
3.3536521518557914,
1.9554267096451716,
9.898049402811136
],
[
4.69061911871462,
2.7349771217123156,
17.634149988765028
],
... | [
[
4.493810237326238,
0,
0.5479798078111356
],
[
2.2134940663853446,
3.9108534192903432,
0.5479798078111356
],
[
0,
0,
18.70013919
]
] | [
25,
25,
25,
25,
25,
25,
50,
50,
50,
50,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | -0.360464 | 0 | 0.011476 | 166 | 166 | [
"Mn",
"Pd",
"Sn"
] |
mp-1187297 | mp-1187297 | Tb3Ce | # generated using pymatgen
data_Tb3Ce
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15793204
_cell_length_b 7.15793204
_cell_length_c 5.74122500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000040
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Tb3Ce
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15793204
_cell_length_b 7.15793204
_cell_length_c 5.74122500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.305918750000002,
5.162374778551162,
-1.7835705220947866
],
[
4.305918750000001,
2.073146164380063,
-0.000003564492729599754
],
[
4.305918750000002,
5.162374778551162,
1.7835634362430934
],
[
1.4353062500000004,
1.0365761816655101,
5.362536585371627
]... | [
[
5.741225,
0,
3.5154864097173815e-16
],
[
2.3733109612468713e-15,
6.198950960216673,
-3.5789659767231603
],
[
0,
0,
7.15793204
]
] | [
65,
65,
65,
65,
65,
65,
58,
58
] | [
1,
1,
1
] | 0.075382 | 0 | 0.075382 | 194 | 194 | [
"Ce",
"Tb"
] |
mp-1217982 | mp-1217982 | SrNdMnO4 | # generated using pymatgen
data_SrNdMnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95734133
_cell_length_b 6.95734133
_cell_length_c 6.95734133
_cell_angle_alpha 147.81538889
_cell_angle_beta 147.81538889
_cell_angle_gamma 46.15796405
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_SrNdMnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85695000
_cell_length_b 3.85695000
_cell_length_c 12.80102601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.192344975142103,
2.3830734028994613,
0.6420461995701632
],
[
1.2181917715249213,
1.324171352258943,
4.22265266740305
],
[
0.009244322691831655,
0.010048555215766648,
0.03204385777793683
],
[
2.8289496006457466,
3.0750610090480666,
2.8487268575745026
... | [
[
3.7058207667205534,
0,
-1.0690910951160755
],
[
-0.3084217620047656,
3.6929640631262957,
-1.0690910952268742
],
[
0,
0,
6.95734133
]
] | [
38,
60,
25,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.980558 | 0 | 0.025577 | 107 | 107 | [
"Mn",
"Nd",
"O",
"Sr"
] |
mp-977383 | mp-977383 | ZnPd2Au | # generated using pymatgen
data_ZnPd2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47865313
_cell_length_b 4.47865313
_cell_length_c 4.47865313
_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_ZnPd2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33377200
_cell_length_b 6.33377200
_cell_length_c 6.33377200
_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
],
[
3.878627385318689,
2.742603725854694,
6.717979695
],
[
1.2928757951062302,
0.914201241951566,
2.239326565000002
],
[
2.58575159021246,
1.8284024839031303,
4.478653130000001
]
] | [
[
3.8786273853186897,
0,
2.2393265650000003
],
[
1.2928757951062286,
3.6568049678062575,
2.2393265650000007
],
[
0,
0,
4.478653129999999
]
] | [
30,
46,
46,
79
] | [
1,
1,
1
] | -0.336701 | 0 | 0.01672 | 225 | 225 | [
"Zn",
"Pd",
"Au"
] |
mp-1214231 | mp-1214231 | BaZr(AsO4)2 | # generated using pymatgen
data_BaZr(AsO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22870817
_cell_length_b 5.22870817
_cell_length_c 8.10755141
_cell_angle_alpha 87.79994005
_cell_angle_beta 87.79994005
_cell_angle_gamma 65.75052563
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_BaZr(AsO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78270607
_cell_length_b 5.67641001
_cell_length_c 8.10755141
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.61984250
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
0,
0,
4.053775705
],
[
0,
0,
0
],
[
4.6779056448430385,
3.026572125378853,
2.011505174083265
],
[
2.688299115635907,
1.739310662889025,
6.497494070266815
],
[
5.160083158231983,
3.338537592898759,
3.5985435719870207
],
[
2.2061289... | [
[
5.224853964994461,
0,
0.20072411789915814
],
[
2.1413581616966115,
4.765887554155432,
0.20072411789915814
],
[
0,
0,
8.10755141
]
] | [
56,
40,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.620922 | 3.5173 | 0 | 12 | 12 | [
"As",
"Ba",
"O",
"Zr"
] |
mp-567776 | mp-567776 | Cs2AgAuCl6 | # generated using pymatgen
data_Cs2AgAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77603733
_cell_length_b 7.77603733
_cell_length_c 7.77603733
_cell_angle_alpha 122.70839977
_cell_angle_beta 122.70839977
_cell_angle_gamma 85.36962401
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Cs2AgAuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45556400
_cell_length_b 7.45556400
_cell_length_c 11.43224200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
4.41915315135718,
1.5612302242243263,
0.31386950703249106
],
[
0.1714528303076362,
4.683690672672979,
0.3138695073294464
],
[
2.2953029908324076,
3.1224604484486527,
-3.5741491578190305
],
[
0,
0,
0
],
[
1.3309084862042635,
1.8105274664284667... | [
[
6.543003311881952,
0,
-3.5741491581159868
],
[
-1.952397330217136,
6.244920896897306,
-3.574149157522075
],
[
0,
0,
7.77603733
]
] | [
55,
55,
47,
79,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.451021 | 0.7578 | 0 | 139 | 139 | [
"Ag",
"Au",
"Cl",
"Cs"
] |
mp-754221 | mp-754221 | LiFe2F5 | # generated using pymatgen
data_LiFe2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56921225
_cell_length_b 5.56921225
_cell_length_c 10.39088200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.22371201
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_LiFe2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97134600
_cell_length_b 10.40638800
_cell_length_c 10.39088200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
-1.6356930315826591e-15,
1.8762821634372608,
7.7931615
],
[
1.9856730005661614,
3.3269118383632312,
2.5977205
],
[
-9.192750250073845e-16,
1.4169962288983322,
4.4753944409279995
],
[
-9.192750250073845e-16,
1.4169962288983322,
0.7200465590719993
],
[... | [
[
3.9713460011323263,
0,
1.1249907622716976e-15
],
[
-1.9856730005661658,
5.203194001800492,
3.410158977867364e-16
],
[
0,
0,
10.390882
]
] | [
3,
3,
26,
26,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.681664 | 3.0918 | 0.053943 | 63 | 63 | [
"F",
"Fe",
"Li"
] |
mp-1227116 | mp-1227116 | CaFeSi2Rh | # generated using pymatgen
data_CaFeSi2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68035025
_cell_length_b 5.68035025
_cell_length_c 5.68035025
_cell_angle_alpha 137.96923803
_cell_angle_beta 137.96923803
_cell_angle_gamma 60.95011520
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_CaFeSi2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07415800
_cell_length_b 4.07415800
_cell_length_c 9.79122000
_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
],
[
2.712046115027798,
0.9403783184062704,
1.3791064699852609
],
[
2.048567186913702,
2.376941614249698,
-0.3479293462313704
],
[
1.1932931176445383,
1.3845716593753823,
3.106142285934714
],
[
0.5298141895304428,
2.8211349552188105,
... | [
[
3.803162077776475,
0,
-1.4610686548811493
],
[
-0.5613017732182346,
3.7615132736250807,
-1.4610686554155072
],
[
0,
0,
5.68035025
]
] | [
20,
26,
14,
14,
45
] | [
1,
1,
1
] | -0.673484 | 0 | 0.013101 | 119 | 119 | [
"Ca",
"Fe",
"Rh",
"Si"
] |
mp-1025180 | mp-1025180 | Mn(CrSe2)2 | # generated using pymatgen
data_Mn(CrSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05640883
_cell_length_b 7.05640883
_cell_length_c 6.45370707
_cell_angle_alpha 63.04430400
_cell_angle_beta 63.04430400
_cell_angle_gamma 30.59769143
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mn(CrSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.61269799
_cell_length_b 3.72371800
_cell_length_c 6.45370707
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.03139658
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
0,
0,
0
],
[
0.7118788168526088,
1.5586532922502114,
2.602396675861037
],
[
2.0796249111908565,
4.137970706325176,
0.5460212856321898
],
[
0.09530656649986591,
2.603334380852957,
0.3484097095957417
],
[
2.6961971615435987,
3.093289617722431,
... | [
[
3.5917596136851015,
0,
-0.9825164656587762
],
[
-0.8002558856416369,
5.696623998575389,
-2.925474402847998
],
[
0,
0,
7.05640883
]
] | [
25,
24,
24,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.770481 | 0 | 0 | 12 | 12 | [
"Mn",
"Cr",
"Se"
] |
mp-1221847 | mp-1221847 | Mn5Fe5C4 | # generated using pymatgen
data_Mn5Fe5C4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48220513
_cell_length_b 4.99945512
_cell_length_c 6.23565941
_cell_angle_alpha 97.11234893
_cell_angle_beta 68.98878583
_cell_angle_gamma 89.89569907
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn5Fe5C4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48220513
_cell_length_b 4.99945512
_cell_length_c 6.23565941
_cell_angle_alpha 97.11234893
_cell_angle_beta 111.01121417
_cell_angle_gamma 90.10430093
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
2.5726669571606915,
1.5317838055468873,
1.4788928642763215
],
[
3.1629276193238782,
3.9973308816578164,
0.9045477370130426
],
[
1.3864829747995535,
3.4257888398929865,
2.51777742490267
],
[
1.7495940480557393,
1.2453513178148077,
-0.8446288413964504
],... | [
[
4.184184509176533,
0,
-1.6070976387778808
],
[
-0.24750361909991017,
4.954807862652513,
-0.6190092888022788
],
[
0,
0,
6.23565941
]
] | [
25,
25,
25,
25,
25,
26,
26,
26,
26,
26,
6,
6,
6,
6
] | [
1,
1,
1
] | 0.01198 | 0 | 0.054519 | 1 | 1 | [
"C",
"Fe",
"Mn"
] |
mp-1210897 | mp-1210897 | LiV4O8 | # generated using pymatgen
data_LiV4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82395200
_cell_length_b 6.64911573
_cell_length_c 6.39998350
_cell_angle_alpha 106.29948507
_cell_angle_beta 90.00000000
_cell_angle_gamma 106.71153968
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiV4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.73657533
_cell_length_b 3.82395200
_cell_length_c 6.39998350
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.03971552
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
0
],
[
0.00801819347985709,
4.133977992051128,
0.02671313570316752
],
[
3.1151453549362227,
1.9850581614482843,
3.7266050011304093
],
[
0.6032585717829093,
1.772311512463416,
2.0092951585803247
],
[
2.5199049766331707,
4.346724641035996... | [
[
3.6624458556173844,
0,
-1.0995904933087788
],
[
-0.5392823072013048,
6.119036153499412,
-1.7962070998576443
],
[
0,
0,
6.64911573
]
] | [
3,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.44268 | 0 | 0.059464 | 12 | 12 | [
"Li",
"O",
"V"
] |
mp-15605 | mp-15605 | ScSi3Ni2 | # generated using pymatgen
data_ScSi3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.19802246
_cell_length_b 12.19802246
_cell_length_c 12.19802246
_cell_angle_alpha 162.12361942
_cell_angle_beta 162.12361942
_cell_angle_gamma 25.38573553
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | # generated using pymatgen
data_ScSi3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79038600
_cell_length_b 3.79038600
_cell_length_c 23.79985201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.1054973596802418,
3.183290933328655,
7.547154122355877
],
[
0.5462374476910146,
0.5599208478665174,
3.4730523363462154
],
[
1.5980611641559255,
3.5571704124579924,
10.160691263415348
],
[
3.5165513035786424,
1.6855645218604052,
10.160691263660967
],
... | [
[
3.7443575431083445,
0,
-0.5889080004033341
],
[
-0.09262273573708793,
3.7432117811951735,
-0.5889080008945736
],
[
0,
0,
12.19802246
]
] | [
21,
21,
14,
14,
14,
14,
14,
14,
28,
28,
28,
28
] | [
1,
1,
1
] | -0.628796 | 0 | 0.016718 | 139 | 139 | [
"Sc",
"Si",
"Ni"
] |
mp-1006891 | mp-1006891 | KSmSe2 | # generated using pymatgen
data_KSmSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06610458
_cell_length_b 8.06610458
_cell_length_c 8.06610418
_cell_angle_alpha 30.97586052
_cell_angle_beta 30.97586052
_cell_angle_gamma 30.97585667
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_KSmSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30787021
_cell_length_b 4.30787021
_cell_length_c 23.01923390
_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
],
[
3.0338884055051665,
1.8413363842855708,
5.183405509909266
],
[
4.633044916270129,
2.811901109769727,
7.478417605232141
],
[
1.4347318947402043,
0.870771658801415,
2.8883934145863934
]
] | [
[
4.1514376449371655,
0,
1.150353419909268
],
[
1.9163391660731677,
3.6826727685711416,
1.150353419909268
],
[
0,
0,
8.06610418
]
] | [
19,
62,
34,
34
] | [
1,
1,
1
] | -1.985577 | 1.9651 | 0 | 166 | 166 | [
"K",
"Se",
"Sm"
] |
mp-4985 | mp-4985 | Dy(MnSi)2 | # generated using pymatgen
data_Dy(MnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84641949
_cell_length_b 5.84641949
_cell_length_c 5.84641949
_cell_angle_alpha 141.08162136
_cell_angle_beta 141.08162136
_cell_angle_gamma 56.21463386
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_Dy(MnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89529800
_cell_length_b 3.89529800
_cell_length_c 10.31386399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0,
0,
0
],
[
2.6399745375860273,
0.9110163191587939,
1.6255482865879562
],
[
0.5743341261418239,
2.733048957476382,
1.6255482864098003
],
[
1.9938260211843957,
2.2604027589009696,
-0.20325756867068126
],
[
1.2204826425434567,
1.38366251773420... | [
[
3.6727947433081307,
0,
-1.2976614583229666
],
[
-0.45848607958027837,
3.6440652766351755,
-1.2976614586792778
],
[
0,
0,
5.846419490000001
]
] | [
66,
25,
25,
14,
14
] | [
1,
1,
1
] | -0.603692 | 0 | 0 | 139 | 139 | [
"Dy",
"Mn",
"Si"
] |
mp-1216977 | mp-1216977 | V2FeGe | # generated using pymatgen
data_V2FeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67308382
_cell_length_b 4.67308382
_cell_length_c 4.62222500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.13403359
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_V2FeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60100400
_cell_length_b 6.61646400
_cell_length_c 4.62222500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.3111125,
2.3491528084852513,
2.3294200313685165
],
[
3.4666687499999997,
4.645242895386358,
1.129247876194905
],
[
1.1555562499999998,
3.5546929813951214,
0.03614382019812145
],
[
-1.4384412338097386e-16,
2.3491528084852513,
2.3294200313685165
],
[... | [
[
4.622225,
0,
2.8302965255944373e-16
],
[
-2.861430741614759e-16,
4.673071033390197,
0.010931863303195287
],
[
0,
0,
4.67308382
]
] | [
23,
23,
23,
23,
26,
26,
32,
32
] | [
1,
1,
1
] | -0.299361 | 0 | 0 | 40 | 40 | [
"Fe",
"Ge",
"V"
] |
mp-8716 | mp-8716 | K2MnSe2 | # generated using pymatgen
data_K2MnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24811747
_cell_length_b 8.24811747
_cell_length_c 8.24811747
_cell_angle_alpha 133.03485925
_cell_angle_beta 128.62127735
_cell_angle_gamma 72.14476932
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_K2MnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57325600
_cell_length_b 7.15098200
_cell_length_c 13.33347401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.450433219350282,
3.283944965577337,
1.9957070919166247
],
[
0.23168430183426322,
3.017918117392835,
0.5332727419756083
],
[
2.7976106454518646,
5.116596070598976,
-1.8086972697572654
],
[
1.884506875732681,
1.1852670123711957,
4.337677103649497
],
... | [
[
6.028867704703235,
0,
-2.619245824802752
],
[
-1.3467501835186892,
6.301863082970172,
-3.0998918113050142
],
[
0,
0,
8.24811747
]
] | [
19,
19,
19,
19,
25,
25,
34,
34,
34,
34
] | [
1,
1,
1
] | -1.127218 | 1.074 | 0 | 72 | 72 | [
"K",
"Mn",
"Se"
] |
mp-568944 | mp-568944 | Yb5Au3 | # generated using pymatgen
data_Yb5Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05117658
_cell_length_b 9.05117658
_cell_length_c 9.05117658
_cell_angle_alpha 129.26907983
_cell_angle_beta 129.26907983
_cell_angle_gamma 74.57799658
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Yb5Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75487600
_cell_length_b 7.75487600
_cell_length_c 14.40204800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5974856489549065,
4.699062581359417,
2.4270918057848294
],
[
0.906226674775099,
5.5428753648736695,
-1.140239842808748
],
[
2.8347687680580544,
2.128896049462641,
-0.020145531568013134
],
[
-0.6496742030913359,
3.5872182817922464,
4.629112647409327
]... | [
[
7.007257141332539,
0,
-3.322115152972541
],
[
-1.5750027243195777,
6.827958630822059,
-3.3221151528106447
],
[
0,
0,
9.05117658
]
] | [
70,
70,
70,
70,
70,
70,
70,
70,
70,
70,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | -0.809237 | 0 | 0 | 140 | 140 | [
"Au",
"Yb"
] |
mp-1104674 | mp-1104674 | Nd(MnGe)6 | # generated using pymatgen
data_Nd(MnGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22668972
_cell_length_b 5.22703643
_cell_length_c 8.17795500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99779863
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Nd(MnGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22686308
_cell_length_b 5.22686308
_cell_length_c 8.17795500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
0.00010976048412000001,
0,
6.720891277521094e-21
],
[
2.6133344066205604,
0,
2.0631508433100003
],
[
1.30656818107809,
2.26340526557942,
2.0630854196700006
],
[
3.919913041082648,
2.263441480353387,
2.0630854196700006
],
[
2.6133344066205604,
... | [
[
5.22668972,
0,
3.200424417867188e-16
],
[
-2.6133442902504624,
4.526846745932807,
3.2006367165130537e-16
],
[
0,
0,
8.177955
]
] | [
60,
25,
25,
25,
25,
25,
25,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.281482 | 0 | 0 | 191 | 191 | [
"Ge",
"Mn",
"Nd"
] |
mp-1189861 | mp-1189861 | Mn7BiO12 | # generated using pymatgen
data_Mn7BiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55021688
_cell_length_b 6.55021688
_cell_length_c 7.58876181
_cell_angle_alpha 54.87220055
_cell_angle_beta 54.87220055
_cell_angle_gamma 70.46887287
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn7BiO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.70041200
_cell_length_b 7.55794600
_cell_length_c 7.58876181
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.78597577
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
3.0906852948799535,
0,
2.2062603616199388
],
[
-1.5413207161851359,
2.677538564273559,
2.2028263978160076
],
[
1.5493645786948176,
2.677538564273559,
-2.1704592998552217
],
[
3.0906852948799535,
6.608069432004953e-18,
5.496033391265523
],
[
-1.54... | [
[
6.181370589759907,
0,
-2.1670253360512906
],
[
-3.0826414323702718,
5.355077128547118,
-2.173893263659153
],
[
0,
0,
6.579546059291168
]
] | [
25,
25,
25,
25,
25,
25,
25,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.934271 | 0 | 0.041006 | 12 | 12 | [
"Bi",
"Mn",
"O"
] |
mp-560625 | mp-560625 | RePbClO4 | # generated using pymatgen
data_RePbClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68451500
_cell_length_b 5.83482400
_cell_length_c 9.60144900
_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_RePbClO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68451500
_cell_length_b 5.83482400
_cell_length_c 9.60144900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.13617289907,
0,
1.2716063041110002
],
[
3.4784303990700005,
2.917412,
8.329842695889
],
[
3.532934731095,
2.917412,
3.1115319759810007
],
[
1.190677231095,
0,
6.489917024019
],
[
3.13125162339,
0,
4.485374509044001
],
[
0.788994... | [
[
4.684515,
0,
2.8684381501538816e-16
],
[
-3.5727992675940784e-16,
5.834824,
3.5727992675940784e-16
],
[
0,
0,
9.601449
]
] | [
75,
75,
82,
82,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.980096 | 3.3721 | 0.010749 | 31 | 31 | [
"Cl",
"O",
"Pb",
"Re"
] |
mp-28295 | mp-28295 | CsIO3 | # generated using pymatgen
data_CsIO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76897800
_cell_length_b 6.73925800
_cell_length_c 6.82515100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | # generated using pymatgen
data_CsIO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76897800
_cell_length_b 6.73925800
_cell_length_c 6.82515100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | [
[
4.74677840741,
0,
3.340215249098
],
[
0.022199592589999796,
3.369629,
6.752790749098001
],
[
2.2693277192559997,
0,
0.043653665796000135
],
[
2.4996502807439995,
3.369629,
3.456229165796
],
[
4.313626442604,
3.369629,
3.1888129244650005
... | [
[
4.768978,
0,
2.920156821452073e-16
],
[
-4.126605369164097e-16,
6.739258,
4.126605369164097e-16
],
[
0,
0,
6.825151
]
] | [
55,
55,
53,
53,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -1.375241 | 3.0624 | 0 | 31 | 31 | [
"Cs",
"I",
"O"
] |
mp-1112090 | mp-1112090 | K2AgSbI6 | # generated using pymatgen
data_K2AgSbI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51164656
_cell_length_b 8.51164656
_cell_length_c 8.51164656
_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_K2AgSbI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.03728600
_cell_length_b 12.03728600
_cell_length_c 12.03728600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | [
[
2.4571007163314764,
1.7374325785763123,
4.255823279999999
],
[
7.3713021489944275,
5.212297735728932,
12.76746984
],
[
4.914201432662952,
3.4748651571526215,
8.511646559999999
],
[
0,
0,
0
],
[
3.693204202099216,
5.201616000235846,
6.3968... | [
[
7.371302148994429,
0,
4.2558232799999995
],
[
2.457100716331475,
6.949730314305243,
4.2558232799999995
],
[
0,
0,
8.51164656
]
] | [
19,
19,
47,
51,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -0.958209 | 1.0827 | 0.065459 | 225 | 225 | [
"Ag",
"I",
"K",
"Sb"
] |
mp-753151 | mp-753151 | LiVCoO4 | # generated using pymatgen
data_LiVCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20290063
_cell_length_b 5.20264510
_cell_length_c 6.30451401
_cell_angle_alpha 89.90410208
_cell_angle_beta 89.91177755
_cell_angle_gamma 66.72254353
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LiVCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72217933
_cell_length_b 8.69091743
_cell_length_c 6.30451401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
4.811319364621047,
3.167886451449095,
1.5869834631188793
],
[
2.447413584067133,
1.611510761280033,
4.7342496758833255
],
[
2.5614801782376544,
1.686657148509386,
1.5803830004675892
],
[
4.6972382529887415,
3.0927305054348757,
4.740850105096375
],
[
... | [
[
5.202637812690504,
0,
0.008707842268352878
],
[
2.0560930799045964,
4.779392433336695,
0.008011278722574318
],
[
0,
0,
6.30451401
]
] | [
3,
3,
23,
23,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.122733 | 1.9385 | 0.007018 | 63 | 63 | [
"Co",
"Li",
"O",
"V"
] |
mp-1226790 | mp-1226790 | Ce2PrO6 | # generated using pymatgen
data_Ce2PrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79552278
_cell_length_b 6.79552278
_cell_length_c 6.79552278
_cell_angle_alpha 146.47468139
_cell_angle_beta 131.74054590
_cell_angle_gamma 60.03966149
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ce2PrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91976400
_cell_length_b 5.55607400
_cell_length_c 11.76783800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.019762491576821,
1.6694111980322082,
3.3855890370757775
],
[
2.049296868155029,
3.354819546755822,
0.008097737372918596
],
[
0,
0,
0
],
[
0.3500344307096292,
2.1535711937537076,
1.162106608146436
],
[
1.3736749457993465,
3.6934024566470867,... | [
[
3.7532040618243276,
0,
-1.1304906420678325
],
[
-0.6841447020924767,
5.02423074478803,
-2.271345363483472
],
[
0,
0,
6.795522780000001
]
] | [
58,
58,
59,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.614331 | 0 | 0.042172 | 71 | 71 | [
"Ce",
"O",
"Pr"
] |
mp-754453 | mp-754453 | LaTiNO2 | # generated using pymatgen
data_LaTiNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59311600
_cell_length_b 5.59367663
_cell_length_c 8.00479965
_cell_angle_alpha 90.03583169
_cell_angle_beta 90.04114950
_cell_angle_gamma 90.38705349
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_LaTiNO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59311600
_cell_length_b 5.59367663
_cell_length_c 8.00479965
_cell_angle_alpha 90.03583169
_cell_angle_beta 90.04114950
_cell_angle_gamma 90.38705349
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.8287295072127905,
5.5692718884267425,
1.8857442405772422
],
[
2.8298737080580962,
5.59044346717621,
6.113779870085536
],
[
5.58620363916389,
2.7762176546445603,
6.069738474327843
],
[
5.602348849985274,
2.759347514219621,
1.861440979367965
],
[
... | [
[
5.593114557527068,
0,
-0.004016943464461525
],
[
0.037789521666879274,
5.593547886253081,
0.00349817867223212
],
[
0,
0,
8.00479965
]
] | [
57,
57,
57,
57,
22,
22,
22,
22,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -3.00971 | 0.5629 | 0.069699 | 1 | 1 | [
"La",
"N",
"O",
"Ti"
] |
mp-1186429 | mp-1186429 | Pm | # generated using pymatgen
data_Pm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65444240
_cell_length_b 3.65444240
_cell_length_c 3.65444240
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm
_... | # generated using pymatgen
data_Pm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16816200
_cell_length_b 5.16816200
_cell_length_c 5.16816200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm
_... | [
[
0,
0,
0
]
] | [
[
3.1648399550669732,
0,
1.8272212000000005
],
[
1.0549466516889912,
2.983839724797313,
1.8272212000000003
],
[
0,
0,
3.6544423999999998
]
] | [
61
] | [
1,
1,
1
] | 0.009558 | 0 | 0.009558 | 225 | 225 | [
"Pm"
] |
mp-752974 | mp-752974 | VOF2 | # generated using pymatgen
data_VOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73186612
_cell_length_b 9.67251416
_cell_length_c 6.17027439
_cell_angle_alpha 89.27706622
_cell_angle_beta 90.01123524
_cell_angle_gamma 89.97178432
_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 3.08513720
_cell_length_b 3.73186612
_cell_length_c 9.67251416
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO... | [
[
1.9939076892913017,
1.5224618491552586,
4.847664323116201
],
[
0.12700505266607345,
6.149830027982909,
-0.046063113121600524
],
[
1.9935223850493664,
4.607371911779323,
4.808738055691583
],
[
0.12788296442439634,
3.0649137955757375,
-0.007137010432336051... | [
[
3.731865667486199,
0,
-0.0018377817159229172
],
[
-0.0012482797996292876,
6.169783106549489,
-0.07785183250218228
],
[
0,
0,
9.672514159999999
]
] | [
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.798017 | 2.2187 | 0.062325 | 44 | 44 | [
"F",
"O",
"V"
] |
mp-11945 | mp-11945 | SmAl4Ni | # generated using pymatgen
data_SmAl4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10149088
_cell_length_b 8.10149088
_cell_length_c 6.60899800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.68183334
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_SmAl4Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10044200
_cell_length_b 15.67555400
_cell_length_c 6.60899800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5283733555606722,
4.956748500000001,
5.842808913189494
],
[
2.438594019848248,
1.6522495,
1.2209949007031626
],
[
5.314039687733795e-16,
3.304499,
2.0234220615678146e-16
],
[
0,
0,
0
],
[
2.2934823532557904,
4.956748500000001,
0.6662484... | [
[
3.96696737540892,
0,
-1.037687066107344
],
[
1.062807937546759e-15,
6.608998,
4.0468441231356293e-16
],
[
0,
0,
8.10149088
]
] | [
62,
62,
13,
13,
13,
13,
13,
13,
13,
13,
28,
28
] | [
1,
1,
1
] | -0.556185 | 0 | 0 | 63 | 63 | [
"Al",
"Ni",
"Sm"
] |
mp-1103180 | mp-1103180 | TaPRu | # generated using pymatgen
data_TaPRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73600500
_cell_length_b 6.33559600
_cell_length_c 7.20760800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | # generated using pymatgen
data_TaPRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73600500
_cell_length_b 6.33559600
_cell_length_c 7.20760800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | [
[
0.93400125,
0.15066047287999998,
5.974804312463999
],
[
0.9340012499999998,
3.31845847288,
4.8366076875360005
],
[
2.8020037499999995,
6.1849355271199995,
1.2328036875360004
],
[
2.80200375,
3.0171375271199996,
2.371000312464
],
[
0.9340012499999... | [
[
3.736005,
0,
2.2876432824242535e-16
],
[
-3.879433681045387e-16,
6.335596,
3.879433681045387e-16
],
[
0,
0,
7.207608
]
] | [
73,
73,
73,
73,
15,
15,
15,
15,
44,
44,
44,
44
] | [
1,
1,
1
] | -0.778347 | 0 | 0 | 62 | 62 | [
"P",
"Ru",
"Ta"
] |
mp-1113068 | mp-1113068 | Cs2ScInI6 | # generated using pymatgen
data_Cs2ScInI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84046394
_cell_length_b 8.84046394
_cell_length_c 8.84046394
_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_Cs2ScInI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.50230400
_cell_length_b 12.50230400
_cell_length_c 12.50230400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
2.5520221177600897,
1.8045521452062123,
4.420231969999999
],
[
7.656066353280269,
5.413656435618639,
13.260695909999997
],
[
0,
0,
0
],
[
5.1040442355201785,
3.6091042904124264,
8.840463939999996
],
[
3.7377783624234313,
5.541296017953365,
... | [
[
7.656066353280269,
0,
4.420231969999999
],
[
2.5520221177600915,
7.218208580824853,
4.420231969999999
],
[
0,
0,
8.84046394
]
] | [
55,
55,
21,
49,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | -1.446891 | 2.1279 | 0 | 225 | 225 | [
"Cs",
"I",
"In",
"Sc"
] |
mp-23251 | mp-23251 | KBr | # generated using pymatgen
data_KBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73979049
_cell_length_b 4.73979049
_cell_length_c 4.73979049
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBr... | # generated using pymatgen
data_KBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.70307599
_cell_length_b 6.70307599
_cell_length_c 6.70307599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBr... | [
[
0,
0,
0
],
[
2.7365193153039282,
1.9350113646993747,
4.73979049
]
] | [
[
4.104778972955892,
0,
2.3698952450000004
],
[
1.3682596576519643,
3.8700227293987512,
2.3698952450000004
],
[
0,
0,
4.73979049
]
] | [
19,
35
] | [
1,
1,
1
] | -2.028684 | 4.5151 | 0 | 225 | 225 | [
"K",
"Br"
] |
mp-675244 | mp-675244 | Yb(NdS2)2 | # generated using pymatgen
data_Yb(NdS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41414891
_cell_length_b 7.41414891
_cell_length_c 7.41414891
_cell_angle_alpha 109.56886453
_cell_angle_beta 109.56886453
_cell_angle_gamma 109.27610886
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Yb(NdS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55080199
_cell_length_b 8.55080199
_cell_length_c 8.58172399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0.8637816289952436,
4.542924791651535,
-1.2237824539431315
],
[
0,
0,
0
],
[
4.822364274905113,
2.2714623958257674,
2.4870340004003233
],
[
0.8790314579038987,
3.0496714698687306,
2.4616864558405025
],
[
-2.2184107717610964,
5.300078923593458... | [
[
6.985904728911672,
0,
-2.483291999995656
],
[
-3.5055609806141232,
6.057233055535379,
-2.447564908593739
],
[
0,
0,
7.41414891
]
] | [
70,
70,
60,
60,
60,
60,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -2.3989 | 2.0484 | 0.00148 | 122 | 122 | [
"Nd",
"S",
"Yb"
] |
mp-569564 | mp-569564 | Th2Al2C3 | # generated using pymatgen
data_Th2Al2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51338800
_cell_length_b 5.43262000
_cell_length_c 11.59014200
_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_Th2Al2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51338800
_cell_length_b 5.43262000
_cell_length_c 11.59014200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.7566939999999998,
4.46114259374,
1.7254592099660004
],
[
-1.0684018254858325e-16,
1.74483259374,
4.069611790034
],
[
-2.258118521506114e-16,
3.6877874062599996,
7.520530209966001
],
[
1.756694,
0.97147740626,
9.864682790034
],
[
1.7566939999999... | [
[
3.513388,
0,
2.1513296841813604e-16
],
[
-3.326520346991947e-16,
5.43262,
3.326520346991947e-16
],
[
0,
0,
11.590142
]
] | [
90,
90,
90,
90,
13,
13,
13,
13,
6,
6,
6,
6,
6,
6
] | [
1,
1,
1
] | -0.340384 | 0 | 0 | 58 | 58 | [
"Al",
"C",
"Th"
] |
mp-21021 | mp-21021 | Mo3Se4 | # generated using pymatgen
data_Mo3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75342150
_cell_length_b 6.75342150
_cell_length_c 6.75342214
_cell_angle_alpha 91.63846732
_cell_angle_beta 91.63846732
_cell_angle_gamma 91.63847326
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mo3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.68635998
_cell_length_b 9.68635998
_cell_length_c 11.35788866
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.6871176940192005,
3.685916692235883,
1.3388943698157496
],
[
3.6426646067035713,
1.523058335126784,
2.647737025768096
],
[
1.4414298543578363,
2.7944463851794317,
3.5654697072590875
],
[
3.8648405512072217,
3.0618186503958724,
5.028329957885296
],
... | [
[
6.750660320969063,
0,
-0.19309890614947692
],
[
-0.19870207574264032,
6.7477353426317555,
-0.19309890614947692
],
[
0,
0,
6.75342214
]
] | [
42,
42,
42,
42,
42,
42,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.785749 | 0 | 0.06087 | 148 | 148 | [
"Mo",
"Se"
] |
mp-1206963 | mp-1206963 | Mg2Ga2S5 | # generated using pymatgen
data_Mg2Ga2S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73572633
_cell_length_b 3.73572633
_cell_length_c 15.43955700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000587
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Mg2Ga2S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73572633
_cell_length_b 3.73572633
_cell_length_c 15.43955700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.8678629992738025,
1.078411333016156,
13.909481461743
],
[
-4.936538213898839e-16,
2.1568226660323124,
1.5300755382569988
],
[
1.8678629992738025,
1.078411333016156,
5.073268595072999
],
[
-4.936538213898839e-16,
2.1568226660323124,
10.366288404927001
... | [
[
3.735725998547606,
0,
1.058245047786315e-15
],
[
-1.8678629992738034,
3.2352339990484675,
2.2874726462624946e-16
],
[
0,
0,
15.439557
]
] | [
12,
12,
31,
31,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | -1.290451 | 1.1602 | 0.005304 | 164 | 164 | [
"Ga",
"Mg",
"S"
] |
mp-753469 | mp-753469 | Co2NiO6 | # generated using pymatgen
data_Co2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65406675
_cell_length_b 5.74264524
_cell_length_c 6.44464982
_cell_angle_alpha 104.56176330
_cell_angle_beta 77.43641463
_cell_angle_gamma 89.67675543
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Co2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.58068963
_cell_length_b 2.82703338
_cell_length_c 5.74264524
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.00235667
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
5.514661685817519,
0.013484341301876595,
-1.2242854705044455
],
[
1.713936949879267,
1.8584095885564818,
1.2755410194350452
],
[
2.7552952214949737,
0.013456607156871114,
-0.6093983580189503
],
[
4.47319623526117,
1.858387401240477,
0.6606012741609183
... | [
[
5.518681291482385,
0,
-1.2298892700149429
],
[
-0.35496502103588484,
5.5468290011833865,
-1.4438359387293824
],
[
0,
0,
6.44464982
]
] | [
27,
27,
27,
27,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -0.943696 | 0 | 0.050833 | 12 | 12 | [
"Co",
"Ni",
"O"
] |
mp-1078581 | mp-1078581 | ThAlNi | # generated using pymatgen
data_ThAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05152767
_cell_length_b 7.05152767
_cell_length_c 4.06589900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999688
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ThAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05152767
_cell_length_b 7.05152767
_cell_length_c 4.06589900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.0329495,
1.9873824811752371e-16,
2.9849680749323597
],
[
2.032949500000001,
2.585058263649085,
-1.4924841782336449
],
[
2.0329495000000013,
3.521744026052704,
2.0332796057598133
],
[
2.3297122310832324e-31,
3.334077170237688e-16,
5.434915590958808
],... | [
[
4.065899,
0,
2.489645098003212e-16
],
[
2.338031209688769e-15,
6.106802289701789,
-3.525764167541472
],
[
0,
0,
7.05152767
]
] | [
90,
90,
90,
13,
13,
13,
28,
28,
28
] | [
1,
1,
1
] | -0.608231 | 0 | 0 | 189 | 189 | [
"Al",
"Ni",
"Th"
] |
mp-1019888 | mp-1019888 | KNa2BN2 | # generated using pymatgen
data_KNa2BN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99463048
_cell_length_b 5.99463048
_cell_length_c 5.99463048
_cell_angle_alpha 138.30447073
_cell_angle_beta 138.30447073
_cell_angle_gamma 60.43700617
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_KNa2BN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26681200
_cell_length_b 4.26681200
_cell_length_c 10.36006800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7045940501318022,
1.9726533545287328,
-1.5184993234444433
],
[
0.5631606227673055,
2.9589800317930997,
1.4788159163314274
],
[
2.846027477496299,
0.9863266772643665,
1.478815916779685
],
[
0,
0,
0
],
[
2.9634163010255365,
3.429434185007948,... | [
[
3.987460904860795,
0,
-1.518499322996186
],
[
-0.5782728045971911,
3.945306709057467,
-1.5184993238927011
],
[
0,
0,
5.99463048
]
] | [
19,
11,
11,
5,
7,
7
] | [
1,
1,
1
] | -0.629014 | 1.8907 | 0 | 139 | 139 | [
"B",
"K",
"N",
"Na"
] |
mp-1232037 | mp-1232037 | La2MgSe4 | # generated using pymatgen
data_La2MgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80285988
_cell_length_b 7.80285988
_cell_length_c 7.80285988
_cell_angle_alpha 111.12571655
_cell_angle_beta 111.12571655
_cell_angle_gamma 106.21061225
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | # generated using pymatgen
data_La2MgSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82506200
_cell_length_b 8.82506200
_cell_length_c 9.36883400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.04695434732394,
2.408962185279236,
1.288588694137034
],
[
-0.08059821889649119,
1.5566713641274426,
4.018977135976691
],
[
-0.5892141911576556,
5.620911765651551,
2.929818975422125
],
[
4.46661998592683,
3.26125300643103,
-2.612841245690611
],
[
... | [
[
7.2784441833264175,
0,
-2.812271778623538
],
[
-3.8565632217281056,
6.42389916074463,
-2.178316321453843
],
[
0,
0,
7.80285988
]
] | [
57,
57,
57,
57,
12,
12,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -2.003424 | 1.7061 | 0.074474 | 122 | 122 | [
"La",
"Mg",
"Se"
] |
mp-1210728 | mp-1210728 | Mg(AuF6)2 | # generated using pymatgen
data_Mg(AuF6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96319900
_cell_length_b 5.96319900
_cell_length_c 7.03618800
_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_Mg(AuF6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96319900
_cell_length_b 5.96319900
_cell_length_c 7.03618800
_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
],
[
-1.8257031420071745e-16,
2.9815995,
1.5218289577680002
],
[
2.9815995,
0,
5.514359042232001
],
[
1.4417166590310002,
1.2184067828790002,
5.633474668884
],
[
4.521482340969,
4.744792217121001,
5.633474668884
],
[
1.218... | [
[
5.963199,
0,
3.651406284014349e-16
],
[
-3.651406284014349e-16,
5.963199,
3.651406284014349e-16
],
[
0,
0,
7.036188
]
] | [
12,
79,
79,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -1.62464 | 1.3455 | 0.045786 | 115 | 115 | [
"Au",
"F",
"Mg"
] |
mp-19298 | mp-19298 | La4Ni3O10 | # generated using pymatgen
data_La4Ni3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87291961
_cell_length_b 3.87307869
_cell_length_c 14.26813194
_cell_angle_alpha 97.79779679
_cell_angle_beta 97.79691186
_cell_angle_gamma 90.02272996
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_La4Ni3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87299915
_cell_length_b 3.87299915
_cell_length_c 28.00587941
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | [
[
1.1357175778209687,
1.1566050276831823,
8.286561749462155
],
[
2.630990534666058,
2.6798098186527715,
4.930098859618615
],
[
1.6304315418644069,
1.6603603209854165,
11.896097315495313
],
[
2.1362656230334776,
2.1760238340624576,
1.3204263945332404
],
... | [
[
3.8372152643048363,
0,
-0.5258493646645255
],
[
-0.07050708131072829,
3.836411009924944,
-0.5258189992138619
],
[
0,
0,
14.268315230462926
]
] | [
57,
57,
57,
57,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.701939 | 0 | 0.034762 | 139 | 139 | [
"La",
"Ni",
"O"
] |
mp-13800 | mp-13800 | Cs2NaTlF6 | # generated using pymatgen
data_Cs2NaTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49226273
_cell_length_b 6.49226273
_cell_length_c 6.49226273
_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_Cs2NaTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.18144600
_cell_length_b 9.18144600
_cell_length_c 9.18144600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.8741548174076377,
1.3252275803823772,
3.246131365000002
],
[
5.622464452222911,
3.9756827411471285,
9.738394095
],
[
3.748309634815273,
2.6504551607647526,
6.49226273
],
[
0,
0,
0
],
[
2.777295030677838,
4.023677183198257,
4.81042259300... | [
[
5.6224644522229115,
0,
3.246131365000001
],
[
1.8741548174076375,
5.300910321529504,
3.2461313650000005
],
[
0,
0,
6.492262729999999
]
] | [
55,
55,
11,
81,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | -2.724872 | 3.6183 | 0 | 225 | 225 | [
"Cs",
"F",
"Na",
"Tl"
] |
mp-1206799 | mp-1206799 | Ba(GaH)2 | # generated using pymatgen
data_Ba(GaH)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57045823
_cell_length_b 4.57045823
_cell_length_c 4.91915800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000332
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Ba(GaH)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57045823
_cell_length_b 4.57045823
_cell_length_c 4.91915800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
0
],
[
2.285229000323129,
1.3193776667747938,
2.615044069432001
],
[
3.48963154645082e-16,
2.638755333549588,
2.304113930568001
],
[
2.285229000323129,
1.3193776667747938,
4.306649041630001
],
[
3.48963154645082e-16,
2.638755333549588,
... | [
[
4.570458000646257,
0,
1.2947053791363891e-15
],
[
-2.285229000323128,
3.9581330003243815,
2.798598521003089e-16
],
[
0,
0,
4.919158
]
] | [
56,
31,
31,
1,
1
] | [
1,
1,
1
] | -0.503002 | 0 | 0 | 164 | 164 | [
"Ba",
"Ga",
"H"
] |
mp-973779 | mp-973779 | Nd2CdHg | # generated using pymatgen
data_Nd2CdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44786318
_cell_length_b 5.44786318
_cell_length_c 5.44786318
_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_Nd2CdHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70444200
_cell_length_b 7.70444200
_cell_length_c 7.70444200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.5726626367406273,
1.1120404149580119,
2.7239315900000016
],
[
4.7179879102218765,
3.3361212448740356,
8.17179477
],
[
3.1453252734812516,
2.2240808299160237,
5.447863180000001
],
[
0,
0,
0
]
] | [
[
4.7179879102218765,
0,
2.7239315899999994
],
[
1.5726626367406251,
4.4481616598320475,
2.72393159
],
[
0,
0,
5.44786318
]
] | [
60,
60,
48,
80
] | [
1,
1,
1
] | -0.388325 | 0 | 0.008653 | 225 | 225 | [
"Cd",
"Hg",
"Nd"
] |
mp-1205809 | mp-1205809 | Ho2CoGe6 | # generated using pymatgen
data_Ho2CoGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06392800
_cell_length_b 3.99106000
_cell_length_c 10.92741272
_cell_angle_alpha 100.52222282
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | # generated using pymatgen
data_Ho2CoGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99106000
_cell_length_b 21.48731801
_cell_length_c 4.06392800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
3.0520616254286073,
2.031964,
5.504456284077402
],
[
0.44532481423117776,
2.031964,
2.397556610867982
],
[
2.1770371536798403,
4.063928,
0.793455829184849
],
[
1.9629348368130446,
2.031964,
-0.3592306642203939
],
[
1.5049866852770908,
2.03196... | [
[
3.9239469396256736,
0,
-0.7288349186217064
],
[
-2.488438208582652e-16,
4.063928,
2.488438208582652e-16
],
[
0,
0,
10.92741272
]
] | [
67,
67,
27,
32,
32,
32,
32,
32,
32
] | [
1,
1,
1
] | -0.468009 | 0 | 0.028084 | 38 | 38 | [
"Co",
"Ge",
"Ho"
] |
mp-573358 | mp-573358 | CsBSe3 | # generated using pymatgen
data_CsBSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.12753300
_cell_length_b 6.26587500
_cell_length_c 7.82474118
_cell_angle_alpha 73.00392735
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_CsBSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26587500
_cell_length_b 13.12753300
_cell_length_c 7.82474118
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.99607265
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.2358702450512493,
5.537512839009811,
7.581465368291999
],
[
0.7427847549977349,
1.9454811611088503,
5.5460676317079995
],
[
3.8757222549977346,
1.9454811611088503,
1.017698868292001
],
[
0.10293274505124864,
5.5375128390098105,
12.109834131708
],
[... | [
[
6.265875,
0,
3.836741881303711e-16
],
[
-2.2872199999510157,
7.48299400011866,
4.791272120121742e-16
],
[
0,
0,
13.127533
]
] | [
55,
55,
55,
55,
5,
5,
5,
5,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | -0.856517 | 1.6938 | 0 | 14 | 14 | [
"B",
"Cs",
"Se"
] |
mp-1188842 | mp-1188842 | Tb(Co2B)6 | # generated using pymatgen
data_Tb(Co2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95905690
_cell_length_b 5.95905690
_cell_length_c 5.95905666
_cell_angle_alpha 103.98969626
_cell_angle_beta 103.98969626
_cell_angle_gamma 103.98969579
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Tb(Co2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.39094192
_cell_length_b 9.39094192
_cell_length_c 7.41780659
_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
],
[
-0.8337199143278816,
4.7548255854618136,
1.5389418218798498
],
[
4.094856897100354,
2.74027761411431,
-1.1810264135009239
],
[
2.6470355783155015,
0.725729642766806,
4.258910057260622
],
[
-0.15607518970837153,
2.74027761411431,
... | [
[
5.782306602910277,
0,
-1.44058650812015
],
[
-1.8435248955182946,
5.48055522822862,
-1.4405865081201503
],
[
0,
0,
5.95905666
]
] | [
65,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | -0.349701 | 0 | 0 | 166 | 166 | [
"B",
"Co",
"Tb"
] |
mp-865184 | mp-865184 | LiScPd2 | # generated using pymatgen
data_LiScPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50264668
_cell_length_b 4.50264668
_cell_length_c 4.50264668
_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_LiScPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36770400
_cell_length_b 6.36770400
_cell_length_c 6.36770400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.5996042727637736,
1.8381978096727878,
4.50264668
],
[
0,
0,
0
],
[
3.899406409145661,
2.757296714509182,
6.753970019999999
],
[
1.2998021363818872,
0.9190989048363939,
2.2513233400000003
]
] | [
[
3.8994064091456617,
0,
2.2513233400000003
],
[
1.299802136381887,
3.6763956193455756,
2.25132334
],
[
0,
0,
4.502646679999999
]
] | [
3,
21,
46,
46
] | [
1,
1,
1
] | -0.732556 | 0 | 0 | 225 | 225 | [
"Li",
"Sc",
"Pd"
] |
mp-753760 | mp-753760 | Li2MnVO4 | # generated using pymatgen
data_Li2MnVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85647408
_cell_length_b 6.04219108
_cell_length_c 5.85629654
_cell_angle_alpha 61.54245044
_cell_angle_beta 90.31458798
_cell_angle_gamma 61.53070974
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Li2MnVO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25941130
_cell_length_b 8.30488535
_cell_length_c 6.04219108
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.52165215
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
1.0244687534757058,
4.909751827240777,
1.855692026961513
],
[
-0.7749022348715026,
2.4550403950765634,
1.6259795539064297
],
[
1.79944862522313,
2.4552809798930575,
0.22980506314946766
],
[
1.7992314534412897,
2.4552024215856307,
-2.791132743995973
],
... | [
[
5.148266697897596,
0,
-2.7917089133773287
],
[
-1.5497970601216997,
4.909894214172988,
-2.790569304368683
],
[
0,
0,
6.04219108
]
] | [
3,
3,
3,
3,
25,
25,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | -2.311904 | 0.7524 | 0.057715 | 15 | 15 | [
"Li",
"Mn",
"O",
"V"
] |
mp-8773 | mp-8773 | K3CO3F | # generated using pymatgen
data_K3CO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02067884
_cell_length_b 7.02067884
_cell_length_c 7.02067888
_cell_angle_alpha 65.34563334
_cell_angle_beta 65.34563334
_cell_angle_gamma 65.34562583
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_K3CO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58010040
_cell_length_b 7.58010040
_cell_length_c 16.46923228
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.863042988291891,
4.116460072944102,
8.5008296212226
],
[
5.856695811950087,
5.030524321467222,
6.148114041818168
],
[
5.733274649598773,
1.5244973990685542,
7.887447794534957
],
[
5.395821840188538,
1.9815295233301142,
4.3771083545349585
],
[
2... | [
[
6.380678674382145,
0,
2.9286295478787783
],
[
1.8781861540982838,
6.097989596274217,
2.9286295478787787
],
[
0,
0,
7.02067888
]
] | [
19,
19,
19,
19,
19,
19,
6,
6,
8,
8,
8,
8,
8,
8,
9,
9
] | [
1,
1,
1
] | -2.31507 | 3.9962 | 0.006954 | 167 | 167 | [
"C",
"F",
"K",
"O"
] |
mp-1224896 | mp-1224896 | FeSb6Pd | # generated using pymatgen
data_FeSb6Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04025524
_cell_length_b 8.04025524
_cell_length_c 9.33087066
_cell_angle_alpha 54.94540285
_cell_angle_beta 54.94540285
_cell_angle_gamma 70.53751550
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_FeSb6Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.12897400
_cell_length_b 9.28508800
_cell_length_c 9.33087066
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.70674732
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | [
[
0,
0,
4.047573340885004
],
[
1.9066534017895256,
3.2907530805616534,
1.385087332286814
],
[
1.878994794130565,
1.0623603985038796,
2.658627142962563
],
[
1.9343120094484854,
5.519145762619427,
0.11154752161106496
],
[
-0.5642147418207165,
5.5... | [
[
7.58674438634319,
0,
-2.6621446130211557
],
[
-3.7734375827641387,
6.581506161123307,
-2.6628274041752236
],
[
0,
0,
8.095146681770007
]
] | [
26,
26,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
46,
46
] | [
1,
1,
1
] | -0.333454 | 0.2489 | 0 | 12 | 12 | [
"Fe",
"Pd",
"Sb"
] |
mp-581968 | mp-581968 | Tm2Pd2Pb | # generated using pymatgen
data_Tm2Pd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92686200
_cell_length_b 7.92686200
_cell_length_c 3.52825800
_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_Tm2Pd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92686200
_cell_length_b 7.92686200
_cell_length_c 3.52825800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
1.7641289999999998,
2.62109618892,
6.584527188919999
],
[
1.7641289999999998,
5.305765811080001,
1.3423348110800004
],
[
1.764129,
1.34233481108,
2.62109618892
],
[
1.7641289999999996,
6.584527188919998,
5.305765811080001
],
[
-4.2426850100230173... | [
[
3.528258,
0,
2.160434933133021e-16
],
[
-4.853803087791393e-16,
7.926862,
4.853803087791393e-16
],
[
0,
0,
7.926862
]
] | [
69,
69,
69,
69,
46,
46,
46,
46,
82,
82
] | [
1,
1,
1
] | -0.84525 | 0 | 0 | 127 | 127 | [
"Pb",
"Pd",
"Tm"
] |
mp-1209504 | mp-1209504 | Rb2Cr(ICl)2 | # generated using pymatgen
data_Rb2Cr(ICl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.71964716
_cell_length_b 9.71964716
_cell_length_c 7.49351100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.64671277
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | # generated using pymatgen
data_Rb2Cr(ICl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49443000
_cell_length_b 17.93654601
_cell_length_c 7.49351100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | [
[
3.746755500000001,
6.041092965501535,
4.738602750694776
],
[
3.7467555,
0.8739825663152616,
2.091717249434406
],
[
7.493511000000001,
4.331520332223659,
0.6470536694989981
],
[
7.493511,
2.583555199593138,
6.183266330630184
],
[
3.746755500000000... | [
[
7.493511,
0,
4.588452130262741e-16
],
[
1.1120289586939302e-15,
6.915075531816796,
-2.8893271598708177
],
[
0,
0,
9.71964716
]
] | [
37,
37,
37,
37,
24,
24,
53,
53,
53,
53,
17,
17,
17,
17
] | [
1,
1,
1
] | -1.568211 | 0 | 0.008144 | 64 | 64 | [
"Cl",
"Cr",
"I",
"Rb"
] |
mp-23116 | mp-23116 | CuBiSeO | # generated using pymatgen
data_CuBiSeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94971300
_cell_length_b 3.94971300
_cell_length_c 9.06750500
_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_CuBiSeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94971300
_cell_length_b 3.94971300
_cell_length_c 9.06750500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
0,
0,
4.5337525
],
[
1.9748564999999998,
1.9748565,
4.5337525
],
[
-1.2092508457501726e-16,
1.9748565,
7.799677383395001
],
[
1.9748565,
0,
1.2678276166050002
],
[
1.9748565,
0,
6.1008349841200005
],
[
-1.2092508457501726e-16,
... | [
[
3.949713,
0,
2.418501691500345e-16
],
[
-2.418501691500345e-16,
3.949713,
2.418501691500345e-16
],
[
0,
0,
9.067505
]
] | [
29,
29,
83,
83,
34,
34,
8,
8
] | [
1,
1,
1
] | -0.950861 | 0.345 | 0 | 129 | 129 | [
"Cu",
"Bi",
"Se",
"O"
] |
mp-1188977 | mp-1188977 | Ga3Rh | # generated using pymatgen
data_Ga3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54039700
_cell_length_b 6.54039700
_cell_length_c 6.70644500
_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_Ga3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54039700
_cell_length_b 6.54039700
_cell_length_c 6.70644500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | [
[
-2.0024190628007377e-16,
3.2701985,
3.3532225
],
[
3.2701985,
0,
2.0024190628007377e-16
],
[
3.2701985,
0,
3.3532225
],
[
-2.0024190628007377e-16,
3.2701985,
2.0024190628007377e-16
],
[
2.2759600500449992,
4.264436949955,
1.60846706235500... | [
[
6.540397,
0,
4.0048381256014754e-16
],
[
-4.0048381256014754e-16,
6.540397,
4.0048381256014754e-16
],
[
0,
0,
6.706445
]
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
45,
45,
45,
45
] | [
1,
1,
1
] | -0.42483 | 0 | 0.01192 | 136 | 136 | [
"Ga",
"Rh"
] |
mp-19789 | mp-19789 | Mn(BW)2 | # generated using pymatgen
data_Mn(BW)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80790800
_cell_length_b 5.80790800
_cell_length_c 3.17902100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_Mn(BW)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80790800
_cell_length_b 5.80790800
_cell_length_c 3.17902100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
3.179021,
2.903954,
2.9039540000000006
],
[
0,
0,
0
],
[
3.179021,
0.6610909360080001,
3.5650449360080003
],
[
3.1790209999999997,
5.146817063992001,
2.242863063992001
],
[
-2.1829604348493385e-16,
3.5650449360079994,
5.146817063992001
... | [
[
3.179021,
0,
1.946588946036109e-16
],
[
-3.556317970971153e-16,
5.807908,
3.556317970971153e-16
],
[
0,
0,
5.807908
]
] | [
25,
25,
5,
5,
5,
5,
74,
74,
74,
74
] | [
1,
1,
1
] | -0.414181 | 0 | 0 | 127 | 127 | [
"Mn",
"B",
"W"
] |
mp-35739 | mp-35739 | ZrUN2 | # generated using pymatgen
data_ZrUN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79715354
_cell_length_b 5.79715354
_cell_length_c 5.79715354
_cell_angle_alpha 131.77053480
_cell_angle_beta 131.77053480
_cell_angle_gamma 70.59168455
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | # generated using pymatgen
data_ZrUN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73703000
_cell_length_b 4.73703000
_cell_length_c 9.46303600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | [
[
0,
0,
0
],
[
3.0261347686389013,
1.05898525997006,
0.9631913218987866
],
[
1.728644163954331,
2.11797051994012,
-1.9353854480525654
],
[
0.43115355926976134,
3.17695577991018,
0.9631913219960826
],
[
2.6034591160066998,
3.1898118609662167,
... | [
[
4.323625373323471,
0,
-1.9353854481498614
],
[
-0.8663370454148083,
4.235941039880239,
-1.9353854479552692
],
[
0,
0,
5.79715354
]
] | [
40,
40,
92,
92,
7,
7,
7,
7
] | [
1,
1,
1
] | -1.713184 | 0 | 0.000023 | 141 | 141 | [
"N",
"U",
"Zr"
] |
mp-2707 | mp-2707 | USb2 | # generated using pymatgen
data_USb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31177400
_cell_length_b 4.31177400
_cell_length_c 8.69967400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural US... | # generated using pymatgen
data_USb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31177400
_cell_length_b 4.31177400
_cell_length_c 8.69967400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural US... | [
[
-1.3201000569366948e-16,
2.155887,
2.44900172937
],
[
2.155887,
0,
6.25067227063
],
[
2.155887,
2.155887,
2.6402001138733895e-16
],
[
0,
0,
0
],
[
-1.3201000569366948e-16,
2.155887,
5.595465022994
],
[
2.155887,
0,
3.10420... | [
[
4.311774,
0,
2.6402001138733895e-16
],
[
-2.6402001138733895e-16,
4.311774,
2.6402001138733895e-16
],
[
0,
0,
8.699674
]
] | [
92,
92,
51,
51,
51,
51
] | [
1,
1,
1
] | -0.38578 | 0 | 0 | 129 | 129 | [
"U",
"Sb"
] |
mp-20466 | mp-20466 | Sn7Ir5 | # generated using pymatgen
data_Sn7Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95418298
_cell_length_b 6.95418298
_cell_length_c 6.95418298
_cell_angle_alpha 102.80450930
_cell_angle_beta 102.80450930
_cell_angle_gamma 123.83130166
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | # generated using pymatgen
data_Sn7Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67671801
_cell_length_b 8.67671801
_cell_length_c 6.54765400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | [
[
2.9545384422927645,
2.632188646284714,
8.530722588329935
],
[
7.082048128101613,
6.135366140624807,
7.749682188811996
],
[
1.7153806158450164,
3.3569761466535166e-17,
3.8988025026692763
],
[
5.842890301653865,
3.503177494340093,
10.071945083151338
],
... | [
[
5.776703718647766,
0,
3.082444989603083
],
[
2.8883518595860505,
6.135366140624807,
1.5412224949414353
],
[
0,
0,
6.95418298
]
] | [
50,
50,
50,
50,
50,
50,
50,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | -0.26701 | 0 | 0.004687 | 107 | 107 | [
"Sn",
"Ir"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.