material_id stringlengths 5 9 | formula stringlengths 1 14 | nsites int64 2 14 | point_group stringclasses 17
values | space_group int64 1 217 | volume float64 11.9 590 | structure stringlengths 241 794 | cif stringlengths 734 1.31k | meta stringlengths 1.13k 2.12k | poscar stringlengths 164 545 | eij_max float64 0 46.2 | log(eij_max) float64 -5.22 1.66 | v_max stringlengths 15 49 | piezoelectric_tensor stringlengths 135 267 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-9198 | Fe(SiP)4 | 9 | 1 | 1 | 144.392234 | Full Formula (Fe1 Si4 P4)
Reduced Formula: Fe(SiP)4
abc : 4.886177 5.552883 6.081132
angles: 85.396493 68.388599 70.463550
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.680644 0.777804 0.216505
1 Si 0.239179 0.338405 0.430786
2 Si 0.344... | #generated using pymatgen
data_Fe(SiP)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88617740
_cell_length_b 5.55288347
_cell_length_c 6.08113208
_cell_angle_alpha 85.39649070
_cell_angle_beta 68.38859779
_cell_angle_gamma 70.46354569
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 9, u'space_group': 1, u'material_id': u'mp-9198', u'point_group': u'1', u'volume': 144.39223358868574, u'kpoint_density': 2000, u'formula': u'Fe(SiP)4', u'poscar': u'Fe1 Si4 P4\n1.0\n4.542621 -0.001967 1.799810\n1.821646 5.226312 0.449199\n-0.000248 -0.004015 6.081131\nSi P Fe\n4 4 1\ndirect\n0.680644 0.777... | Fe1 Si4 P4
1.0
4.542621 -0.001967 1.799810
1.821646 5.226312 0.449199
-0.000248 -0.004015 6.081131
Si P Fe
4 4 1
direct
0.680644 0.777804 0.216505 Si
0.239179 0.338405 0.430786 Si
0.344072 0.599603 0.886252 Si
0.846918 0.972222 0.697562 Si
0.156027 0.010094 0.308404 P
0.635977 0.399200 0.116576 P
0.762331 0.641663 0.56... | 0.171771 | -0.76505 | [1.0, -0.16667, 0.0] | [[-0.16254 0.03807 0.09817 -0.01084 0.02209 0.05327]
[ 0.05505 -0.00697 -0.03171 0.00429 0.00017 0.01895]
[ 0.01473 0.00181 0.05887 -0.06111 0.07821 0.01895]] |
mp-32868 | Ag2S | 9 | 1 | 1 | 194.757463 | Full Formula (Ag6 S3)
Reduced Formula: Ag2S
abc : 4.435476 4.619989 13.809561
angles: 119.597656 118.969010 94.869244
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 Ag 0.406175 0.950475 0.815919
1 Ag 0.809068 0.447962 0.782545
2 Ag 0.300576 0.7... | #generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43547600
_cell_length_b 4.61998912
_cell_length_c 13.80956121
_cell_angle_alpha 119.59765915
_cell_angle_beta 118.96900935
_cell_angle_gamma 94.86924124
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 9, u'space_group': 1, u'material_id': u'mp-32868', u'point_group': u'1', u'volume': 194.75746272229614, u'kpoint_density': 2000, u'formula': u'Ag2S', u'poscar': u'Ag6 S3\n1.0\n4.401007 0.534728 -0.136561\n-0.947494 4.520759 -0.096372\n-5.472699 -7.906048 9.912010\nAg S\n6 3\ndirect\n0.406175 0.950475 0.8159... | Ag6 S3
1.0
4.401007 0.534728 -0.136561
-0.947494 4.520759 -0.096372
-5.472699 -7.906048 9.912010
Ag S
6 3
direct
0.406175 0.950475 0.815919 Ag
0.809068 0.447962 0.782545 Ag
0.300576 0.719393 0.097427 Ag
0.383571 0.935114 0.471780 Ag
0.790214 0.441181 0.446061 Ag
0.830423 0.387864 0.158789 Ag
0.056516 0.095483 0.657446 ... | 1.109733 | 0.045219 | [1.0, -6.0, -1.0] | [[-0.89326 0.03921 -1.02191 0.28918 -0.26037 -0.18576]
[-0.16498 -1.04382 -0.41009 -0.23735 0.25797 0.26894]
[-0.32818 -0.0975 0.52625 -0.53378 -0.27672 0.40307]] |
mp-782714 | LiV2(OF)3 | 9 | 1 | 1 | 104.139614 | Full Formula (Li1 V2 O3 F3)
Reduced Formula: LiV2(OF)3
abc : 5.144379 5.270804 5.300632
angles: 61.742475 87.505451 58.667900
Sites (9)
# SP a b c
--- ---- -------- -------- ---------
0 Li 0.226294 0.58199 0.656905
1 V 0.490642 0.993682 0.473221
2 V ... | #generated using pymatgen
data_LiV2(OF)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14437920
_cell_length_b 5.27080432
_cell_length_c 5.30063212
_cell_angle_alpha 61.74248243
_cell_angle_beta 87.50545939
_cell_angle_gamma 58.66789738
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 9, u'space_group': 1, u'material_id': u'mp-782714', u'point_group': u'1', u'volume': 104.13961433239099, u'kpoint_density': 2000, u'formula': u'LiV2(OF)3', u'poscar': u'Li1 V2 O3 F3\n1.0\n-2.460380 1.480891 4.268270\n2.642155 1.405489 4.338778\n2.428686 4.711295 0.043441\nLi V O F\n1 2 3 3\ndirect\n0.226294... | Li1 V2 O3 F3
1.0
-2.460380 1.480891 4.268270
2.642155 1.405489 4.338778
2.428686 4.711295 0.043441
Li V O F
1 2 3 3
direct
0.226294 0.581990 0.656905 Li
0.490642 0.993682 0.473221 V
0.009785 0.003302 -0.000300 V
0.767599 0.070984 0.248234 O
0.351845 0.894222 0.270366 O
0.246365 0.896905 0.762224 O
0.617284 0.143525 0.7... | 0.708495 | -0.149663 | [1.0, -0.42857000000000006, -0.42857000000000006] | [[-0.52967 -0.1122 -0.37472 -0.10511 0.38591 0.30353]
[ 0.25617 -0.38178 -0.10539 0.26158 -0.42482 -0.25995]
[-0.13427 0.04155 0.59741 0.57422 0.49311 -0.18366]] |
mp-775985 | V2NiO6 | 9 | 1 | 1 | 101.796552 | Full Formula (V2 Ni1 O6)
Reduced Formula: V2NiO6
abc : 5.278716 5.432326 5.634623
angles: 53.088042 55.942221 57.251019
Sites (9)
# SP a b c
--- ---- -------- -------- --------
0 V 0.01842 0.972208 0.975782
1 V 0.503329 0.499702 0.455936
2 Ni 0.697576... | #generated using pymatgen
data_V2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27871562
_cell_length_b 5.43232510
_cell_length_c 5.63462288
_cell_angle_alpha 53.08804486
_cell_angle_beta 55.94221947
_cell_angle_gamma 57.25101300
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | {u'nsites': 9, u'space_group': 1, u'material_id': u'mp-775985', u'point_group': u'1', u'volume': 101.79655191547009, u'kpoint_density': 2000, u'formula': u'V2NiO6', u'poscar': u'V2 Ni1 O6\n1.0\n5.276947 0.003272 0.136608\n2.929789 4.566475 0.271668\n3.042029 1.813286 4.382583\nV Ni O\n2 1 6\ndirect\n0.018420 0.972208 0... | V2 Ni1 O6
1.0
5.276947 0.003272 0.136608
2.929789 4.566475 0.271668
3.042029 1.813286 4.382583
V Ni O
2 1 6
direct
0.018420 0.972208 0.975782 V
0.503329 0.499702 0.455936 V
0.697576 0.700468 0.699064 Ni
0.140377 0.756752 0.382997 O
0.394796 0.126529 0.751446 O
0.743628 0.422228 0.130119 O
0.244004 0.653958 0.880674 O
0... | 1.716598 | 0.234669 | [0.42857000000000006, -0.28571, 1.0] | [[ 1.17477 -0.85101 -0.2768 0.52886 -0.78473 0.90187]
[ 0.01616 -0.11071 -0.46445 -0.46071 0.13403 0.60804]
[-1.17333 -1.37784 -1.4227 0.55769 -0.60766 0.50881]] |
mp-33319 | Pr3NF6 | 10 | 1 | 1 | 151.295837 | Full Formula (Pr3 N1 F6)
Reduced Formula: Pr3NF6
abc : 4.026779 12.417927 7.192662
angles: 30.403079 56.287478 62.456321
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 F 0.232142 0.354998 0.219958
1 F 0.433226 0.488613 0.375696
2 F 0.71746... | #generated using pymatgen
data_Pr3NF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02677898
_cell_length_b 12.41792699
_cell_length_c 7.19266238
_cell_angle_alpha 30.40307790
_cell_angle_beta 56.28747789
_cell_angle_gamma 62.45631841
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 10, u'space_group': 1, u'material_id': u'mp-33319', u'point_group': u'1', u'volume': 151.29583701509338, u'kpoint_density': 2000, u'formula': u'Pr3NF6', u'poscar': u'Pr3 N1 F6\n1.0\n4.025951 -0.055222 0.060145\n5.891687 10.930633 0.119137\n4.007371 4.849671 3.486554\nF N Pr\n6 1 3\ndirect\n0.232142 0.354998... | Pr3 N1 F6
1.0
4.025951 -0.055222 0.060145
5.891687 10.930633 0.119137
4.007371 4.849671 3.486554
F N Pr
6 1 3
direct
0.232142 0.354998 0.219958 F
0.433226 0.488613 0.375696 F
0.717469 0.252136 0.904156 F
0.258834 0.994365 0.251015 F
0.789000 0.643380 0.441869 F
0.763752 0.712366 0.692380 F
0.721999 0.000778 0.722344 N
... | 46.192855 | 1.664575 | [1.0, 1.0, -2.33333] | [[-2.256890e+01 -1.771599e+01 -1.762454e+01 9.387720e+00 -3.204260e+00
8.090300e-01]
[-3.685170e+00 -3.138120e+00 -3.132920e+00 1.783190e+00 -4.007500e-01
3.267000e-02]
[ 4.859393e+01 3.813931e+01 3.833929e+01 -2.128759e+01 7.033020e+00
-2.447030e+00]] |
mp-675625 | KNO3 | 10 | 1 | 1 | 179.088227 | Full Formula (K2 N2 O6)
Reduced Formula: KNO3
abc : 4.625934 9.269028 7.405342
angles: 36.959009 69.731554 73.829312
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 K 0.995599 0.997966 0.983817
1 K 0.97658 0.502036 0.988083
2 N 0.433638 ... | #generated using pymatgen
data_KNO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62593370
_cell_length_b 9.26902843
_cell_length_c 7.40534222
_cell_angle_alpha 36.95901143
_cell_angle_beta 69.73155407
_cell_angle_gamma 73.82931280
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNO... | {u'nsites': 10, u'space_group': 1, u'material_id': u'mp-675625', u'point_group': u'1', u'volume': 179.08822733979972, u'kpoint_density': 2000, u'formula': u'KNO3', u'poscar': u'K2 N2 O6\n1.0\n4.338952 0.006661 1.603969\n0.005856 5.573723 7.405975\n-0.002488 0.000786 7.405342\nK N O\n2 2 6\ndirect\n0.995599 0.997966 0.9... | K2 N2 O6
1.0
4.338952 0.006661 1.603969
0.005856 5.573723 7.405975
-0.002488 0.000786 7.405342
K N O
2 2 6
direct
0.995599 0.997966 0.983817 K
0.976580 0.502036 0.988083 K
0.433638 0.500813 0.433179 N
0.479574 0.999117 0.480031 N
0.249315 0.108644 0.484531 O
0.165682 0.501251 0.561683 O
0.706967 0.116349 0.251391 O
0.5... | 0.098665 | -1.005837 | [1.0, 0.28571, -0.14286000000000001] | [[ 0.08474 0.05118 -0.01583 -0.03932 -0.01471 -0.03773]
[ 0.09568 -0.07641 0.0189 0.01554 -0.041 0.02753]
[-0.03765 -0.03193 0.068 0.08099 -0.03659 0.05044]] |
mp-39259 | BaLaZnRuO6 | 10 | 1 | 1 | 132.992334 | Full Formula (Ba1 La1 Zn1 Ru1 O6)
Reduced Formula: BaLaZnRuO6
abc : 5.727659 5.753618 5.717381
angles: 60.324502 59.678708 59.771253
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Ba 0.750211 0.750326 0.749032
1 La 0.252535 0.26475 0.232828
2 ... | #generated using pymatgen
data_BaLaZnRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72765932
_cell_length_b 5.75361795
_cell_length_c 5.71738074
_cell_angle_alpha 60.32450205
_cell_angle_beta 59.67870430
_cell_angle_gamma 59.77125383
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 10, u'space_group': 1, u'material_id': u'mp-39259', u'point_group': u'1', u'volume': 132.99233405993746, u'kpoint_density': 2000, u'formula': u'BaLaZnRuO6', u'poscar': u'Ba1 La1 Zn1 Ru1 O6\n1.0\n5.727603 0.023340 0.010084\n2.876437 4.982955 -0.019754\n2.871582 1.629251 4.667762\nBa La O Ru Zn\n1 1 6 1 1\ndi... | Ba1 La1 Zn1 Ru1 O6
1.0
5.727603 0.023340 0.010084
2.876437 4.982955 -0.019754
2.871582 1.629251 4.667762
Ba La O Ru Zn
1 1 6 1 1
direct
0.750211 0.750326 0.749032 Ba
0.252535 0.264750 0.232828 La
0.271671 0.677663 0.245109 O
0.235394 0.278719 0.806414 O
0.257507 0.832428 0.649024 O
0.740901 0.211548 0.306580 O
0.787638... | 1.430472 | 0.155479 | [1.0, 0.14286000000000001, 0.14286000000000001] | [[-1.38224 -0.20812 -0.00363 -0.53744 -0.12845 -0.28416]
[-0.31018 0.6157 0.36761 -0.57644 -0.47107 -0.10333]
[-0.00568 -0.0227 -0.78763 0.20539 -0.13187 -0.11523]] |
mp-625094 | Cd(HO)2 | 10 | 1 | 1 | 104.922726 | Full Formula (Cd2 H4 O4)
Reduced Formula: Cd(HO)2
abc : 6.127081 6.144127 6.239602
angles: 124.505387 65.777900 146.801946
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Cd 0.856493 0.015896 0.845151
1 Cd 0.16227 0.021281 0.157534
2 H 0.5149... | #generated using pymatgen
data_Cd(HO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12707990
_cell_length_b 6.14412738
_cell_length_c 6.23960156
_cell_angle_alpha 124.50538999
_cell_angle_beta 65.77789941
_cell_angle_gamma 146.80194424
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 10, u'space_group': 1, u'material_id': u'mp-625094', u'point_group': u'1', u'volume': 104.92272568143142, u'kpoint_density': 2000, u'formula': u'Cd(HO)2', u'poscar': u'Cd2 H4 O4\n1.0\n-2.790855 5.158520 1.772545\n2.852816 -5.158510 1.732487\n2.912803 5.225551 -1.772519\nCd H O\n2 4 4\ndirect\n0.856493 0.015... | Cd2 H4 O4
1.0
-2.790855 5.158520 1.772545
2.852816 -5.158510 1.732487
2.912803 5.225551 -1.772519
Cd H O
2 4 4
direct
0.856493 0.015896 0.845151 Cd
0.162270 0.021281 0.157534 Cd
0.514938 0.817044 0.274730 H
0.354311 0.041594 0.692451 H
0.160232 0.505649 0.626965 H
0.872513 0.500669 0.336779 H
0.525355 0.650843 0.113352... | 0.523915 | -0.280739 | [0.42857000000000006, -1.0, 1.0] | [[-0.25696 0.06234 -0.05093 -0.00367 -0.02123 0.44925]
[ 0.23221 0.42069 0.44806 0.03427 0.01464 -0.03141]
[-0.0121 0.0065 -0.06463 0.53948 -0.21096 0.00774]] |
mp-675634 | KBi2F7 | 10 | 1 | 1 | 165.396819 | Full Formula (K1 Bi2 F7)
Reduced Formula: KBi2F7
abc : 3.983824 4.354987 12.690765
angles: 61.861387 64.369469 62.329853
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 K 0.056687 0.011642 0.329436
1 Bi 0.027671 0.875805 0.022654
2 Bi 0.91016... | #generated using pymatgen
data_KBi2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98382409
_cell_length_b 4.35498755
_cell_length_c 12.69076492
_cell_angle_alpha 61.86138903
_cell_angle_beta 64.36947306
_cell_angle_gamma 62.32985968
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 10, u'space_group': 1, u'material_id': u'mp-675634', u'point_group': u'1', u'volume': 165.39681854533129, u'kpoint_density': 2000, u'formula': u'KBi2F7', u'poscar': u'K1 Bi2 F7\n1.0\n3.488060 0.048471 1.924043\n1.109098 3.659287 2.084571\n-0.720583 0.123830 12.669686\nK Bi F\n1 2 7\ndirect\n0.056687 0.01164... | K1 Bi2 F7
1.0
3.488060 0.048471 1.924043
1.109098 3.659287 2.084571
-0.720583 0.123830 12.669686
K Bi F
1 2 7
direct
0.056687 0.011642 0.329436 K
0.027671 0.875805 0.022654 Bi
0.910165 0.139495 0.661717 Bi
0.597702 0.566093 0.109612 F
0.825975 0.774707 0.222518 F
0.275212 0.290039 0.743460 F
0.711506 0.447268 0.485297 ... | 12.916294 | 1.111138 | [1.0, 0.14286000000000001, 0.14286000000000001] | [[12.64393 1.08802 4.1435 1.59052 1.96801 0.22465]
[ 2.59178 0.08263 0.81041 0.51165 0.71432 0.1057 ]
[ 1.51254 0.68235 -0.23019 0.19013 0.3903 0.08381]] |
mp-676002 | Ba2PrF7 | 10 | 1 | 1 | 183.587965 | Full Formula (Ba2 Pr1 F7)
Reduced Formula: Ba2PrF7
abc : 4.419892 13.717707 12.069172
angles: 18.221196 54.108390 58.543996
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Ba 0.99805 0.995311 0.012073
1 Ba 0.002086 0.665878 0.016544
2 Pr 0.947... | #generated using pymatgen
data_Ba2PrF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41989169
_cell_length_b 13.71770718
_cell_length_c 12.06917276
_cell_angle_alpha 18.22119579
_cell_angle_beta 54.10838047
_cell_angle_gamma 58.54398725
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 10, u'space_group': 1, u'material_id': u'mp-676002', u'point_group': u'1', u'volume': 183.5879649359313, u'kpoint_density': 2000, u'formula': u'Ba2PrF7', u'poscar': u'Ba2 Pr1 F7\n1.0\n3.581308 0.019981 2.590227\n-0.577345 4.402096 12.979357\n0.003015 0.141277 12.068345\nBa Pr F\n2 1 7\ndirect\n0.998050 0.99... | Ba2 Pr1 F7
1.0
3.581308 0.019981 2.590227
-0.577345 4.402096 12.979357
0.003015 0.141277 12.068345
Ba Pr F
2 1 7
direct
0.998050 0.995311 0.012073 Ba
0.002086 0.665878 0.016544 Ba
0.947643 0.275476 0.049220 Pr
0.309224 0.270793 0.242623 F
0.254612 0.580232 0.258219 F
0.752948 0.072583 0.769734 F
0.352659 0.405281 0.665... | 2.072499 | 0.316494 | [1.0, 0.16667, -0.5] | [[ 1.28942 -0.59962 0.23028 -0.8027 -2.10453 -0.09948]
[ 0.44759 -1.09316 -0.82547 -1.41112 -0.89461 0.07809]
[-0.73659 -0.88088 -0.75794 -0.1459 -0.12477 0.10663]] |
mp-761801 | LiV2CoO6 | 10 | 1 | 1 | 101.329069 | Full Formula (Li1 V2 Co1 O6)
Reduced Formula: LiV2CoO6
abc : 5.138071 5.025124 5.324048
angles: 90.611764 117.178556 59.815596
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.427149 0.29633 0.140403
1 V 0.974624 0.524149 0.486339
2 V 0... | #generated using pymatgen
data_LiV2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13807097
_cell_length_b 5.02512415
_cell_length_c 5.32404817
_cell_angle_alpha 90.61176173
_cell_angle_beta 117.17855259
_cell_angle_gamma 59.81559408
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 10, u'space_group': 1, u'material_id': u'mp-761801', u'point_group': u'1', u'volume': 101.3290693935254, u'kpoint_density': 2000, u'formula': u'LiV2CoO6', u'poscar': u'Li1 V2 Co1 O6\n1.0\n-2.498214 1.548605 4.214324\n-2.386638 4.422011 0.040657\n-2.955340 -1.621760 -4.120843\nLi V Co O\n1 2 1 6\ndirect\n0.4... | Li1 V2 Co1 O6
1.0
-2.498214 1.548605 4.214324
-2.386638 4.422011 0.040657
-2.955340 -1.621760 -4.120843
Li V Co O
1 2 1 6
direct
0.427149 0.296330 0.140403 Li
0.974624 0.524149 0.486339 V
0.961404 0.013016 0.981505 V
0.412641 0.785807 0.618829 Co
0.898556 0.354504 0.791459 O
0.160357 0.732155 0.801357 O
0.540598 0.8563... | 3.542281 | 0.549283 | [1.0, -1.5, -0.75] | [[ 1.62209 0.54801 -0.22398 0.25415 1.75981 -0.92472]
[-1.52897 -1.07502 -0.53739 -4.00471 2.51356 1.62726]
[-1.30246 -0.48575 0.81387 -1.26702 -1.47687 1.75411]] |
mp-765553 | LiNi3OF5 | 10 | 1 | 1 | 107.439099 | Full Formula (Li1 Ni3 O1 F5)
Reduced Formula: LiNi3OF5
abc : 5.133502 5.551900 5.181465
angles: 118.676634 59.833129 117.111256
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.156835 0.439526 0.163774
1 Ni 0.364307 0.027568 0.330902
2 Ni 0... | #generated using pymatgen
data_LiNi3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13350246
_cell_length_b 5.55190034
_cell_length_c 5.18146459
_cell_angle_alpha 118.67663856
_cell_angle_beta 59.83312755
_cell_angle_gamma 117.11125157
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 10, u'space_group': 1, u'material_id': u'mp-765553', u'point_group': u'1', u'volume': 107.43909884861806, u'kpoint_density': 2000, u'formula': u'LiNi3OF5', u'poscar': u'Li1 Ni3 O1 F5\n1.0\n5.133384 -0.021476 0.027440\n-2.548641 1.562262 4.678393\n2.585294 -4.490211 -0.042838\nLi Ni O F\n1 3 1 5\ndirect\n0.1... | Li1 Ni3 O1 F5
1.0
5.133384 -0.021476 0.027440
-2.548641 1.562262 4.678393
2.585294 -4.490211 -0.042838
Li Ni O F
1 3 1 5
direct
0.156835 0.439526 0.163774 Li
0.364307 0.027568 0.330902 Ni
0.655009 0.951050 0.627769 Ni
0.835098 0.564375 0.873623 Ni
0.546634 0.750621 0.256017 O
0.060839 0.248056 0.451823 F
0.251829 0.761... | 3.304937 | 0.519163 | [0.14286000000000001, 0.14286000000000001, 1.0] | [[-1.1764 1.37824 -2.28006 -0.32616 -0.22881 -1.04019]
[ 1.7818 -1.28874 -1.80398 0.81584 0.5397 1.62379]
[-0.45416 0.59068 -3.1035 -0.0057 1.1337 -0.31319]] |
mp-765532 | LiV3O5F | 10 | 1 | 1 | 106.454872 | Full Formula (Li1 V3 O5 F1)
Reduced Formula: LiV3O5F
abc : 5.119559 5.522996 5.112236
angles: 116.791803 60.536212 118.037640
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.863119 0.599213 0.88956
1 V 0.171932 0.43971 0.123884
2 V 0.36... | #generated using pymatgen
data_LiV3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11955927
_cell_length_b 5.52299589
_cell_length_c 5.11223654
_cell_angle_alpha 116.79180577
_cell_angle_beta 60.53621141
_cell_angle_gamma 118.03764024
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 10, u'space_group': 1, u'material_id': u'mp-765532', u'point_group': u'1', u'volume': 106.45487185335334, u'kpoint_density': 2000, u'formula': u'LiV3O5F', u'poscar': u'Li1 V3 O5 F1\n1.0\n5.119419 0.025907 -0.027637\n-2.578151 1.424553 4.671966\n2.537259 -4.438065 0.029289\nLi V O F\n1 3 5 1\ndirect\n0.86311... | Li1 V3 O5 F1
1.0
5.119419 0.025907 -0.027637
-2.578151 1.424553 4.671966
2.537259 -4.438065 0.029289
Li V O F
1 3 5 1
direct
0.863119 0.599213 0.889560 Li
0.171932 0.439710 0.123884 V
0.365905 0.056308 0.326610 V
0.639093 0.966436 0.655194 V
0.069578 0.210168 0.421420 O
0.515701 0.758900 0.283814 O
0.271913 0.762365 0.... | 5.07089 | 0.705084 | [1.0, -0.6666700000000001, -0.33333] | [[ 1.59202 7.90058 1.73834 6.84686 -5.0465 -5.94575]
[ 2.00744 -0.58838 2.50415 0.12203 0.28104 -1.16291]
[-1.10239 4.58588 -0.93999 2.54403 -0.73861 -1.15372]] |
mp-765867 | LiV3(O2F)2 | 10 | 1 | 1 | 110.373551 | Full Formula (Li1 V3 O4 F2)
Reduced Formula: LiV3(O2F)2
abc : 5.178525 5.671227 5.175358
angles: 118.440531 60.996716 118.951806
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.830579 0.599652 0.892162
1 V 0.162502 0.422765 0.13771
2 V 0... | #generated using pymatgen
data_LiV3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17852483
_cell_length_b 5.67122732
_cell_length_c 5.17535849
_cell_angle_alpha 118.44053069
_cell_angle_beta 60.99671389
_cell_angle_gamma 118.95180891
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | {u'nsites': 10, u'space_group': 1, u'material_id': u'mp-765867', u'point_group': u'1', u'volume': 110.37355126670691, u'kpoint_density': 2000, u'formula': u'LiV3(O2F)2', u'poscar': u'Li1 V3 O4 F2\n1.0\n5.177373 0.046337 -0.098887\n-2.668361 1.514616 4.769550\n2.548763 -4.503618 -0.074611\nLi V O F\n1 3 4 2\ndirect\n0.8... | Li1 V3 O4 F2
1.0
5.177373 0.046337 -0.098887
-2.668361 1.514616 4.769550
2.548763 -4.503618 -0.074611
Li V O F
1 3 4 2
direct
0.830579 0.599652 0.892162 Li
0.162502 0.422765 0.137710 V
0.668529 0.989563 0.645974 V
0.374867 0.062016 0.344498 V
0.063841 0.207602 0.410557 O
0.507448 0.752825 0.286585 O
0.762130 0.231065 0... | 3.778991 | 0.577376 | [1.0, 0.14286000000000001, -0.28571] | [[ 3.34209 -5.28672 2.65034 -0.27176 -0.33835 2.80265]
[-0.07993 0.76582 0.06331 -0.43598 0.61097 -0.03318]
[-1.39806 2.26957 -0.71366 -0.57996 -0.02774 -1.2475 ]] |
mp-767123 | LiMn3(O2F)2 | 10 | 1 | 1 | 109.490155 | Full Formula (Li1 Mn3 O4 F2)
Reduced Formula: LiMn3(O2F)2
abc : 5.067257 5.552582 5.309692
angles: 120.115444 60.101539 114.134672
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.619266 0.907415 0.627268
1 Mn 0.157624 0.440633 0.149043
2 Mn ... | #generated using pymatgen
data_LiMn3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06725663
_cell_length_b 5.55258159
_cell_length_c 5.30969176
_cell_angle_alpha 120.11544356
_cell_angle_beta 60.10154330
_cell_angle_gamma 114.13466731
_symmetry_Int_Tables_number 1
_chemical_formula_structu... | {u'nsites': 10, u'space_group': 1, u'material_id': u'mp-767123', u'point_group': u'1', u'volume': 109.49015492135796, u'kpoint_density': 2000, u'formula': u'LiMn3(O2F)2', u'poscar': u'Li1 Mn3 O4 F2\n1.0\n5.064207 -0.068847 0.161746\n-2.397650 1.756144 4.690245\n2.588316 -4.635124 -0.095271\nLi Mn O F\n1 3 4 2\ndirect\n... | Li1 Mn3 O4 F2
1.0
5.064207 -0.068847 0.161746
-2.397650 1.756144 4.690245
2.588316 -4.635124 -0.095271
Li Mn O F
1 3 4 2
direct
0.619266 0.907415 0.627268 Li
0.157624 0.440633 0.149043 Mn
0.383709 0.075701 0.346726 Mn
0.833117 0.513207 0.850383 Mn
0.084588 0.277193 0.461039 O
0.533745 0.733262 0.224784 O
0.786238 0.279... | 1.643289 | 0.215714 | [1.0, 0.6666700000000001, 0.83333] | [[ 0.31941 0.29531 0.50143 0.35952 0.46283 0.63056]
[ 1.4576 0.01802 0.78387 0.20406 0.97509 0.48152]
[ 0.31032 -1.24707 0.38708 0.62545 0.60835 0.77704]] |
mp-765272 | Li2V2OF5 | 10 | 1 | 1 | 112.900244 | Full Formula (Li2 V2 O1 F5)
Reduced Formula: Li2V2OF5
abc : 5.341564 5.614153 5.221066
angles: 117.640739 58.848143 118.300753
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.346147 0.110726 0.369821
1 Li 0.89072 0.584247 0.853122
2 V 0.... | #generated using pymatgen
data_Li2V2OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34156401
_cell_length_b 5.61415307
_cell_length_c 5.22106602
_cell_angle_alpha 117.64074159
_cell_angle_beta 58.84814078
_cell_angle_gamma 118.30075039
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 10, u'space_group': 1, u'material_id': u'mp-765272', u'point_group': u'1', u'volume': 112.90024396513303, u'kpoint_density': 2000, u'formula': u'Li2V2OF5', u'poscar': u'Li2 V2 O1 F5\n1.0\n5.341526 -0.017699 0.009745\n-2.665424 1.469796 4.717407\n2.686030 -4.477039 0.029933\nLi V O F\n2 2 1 5\ndirect\n0.3461... | Li2 V2 O1 F5
1.0
5.341526 -0.017699 0.009745
-2.665424 1.469796 4.717407
2.686030 -4.477039 0.029933
Li V O F
2 2 1 5
direct
0.346147 0.110726 0.369821 Li
0.890720 0.584247 0.853122 Li
0.145358 0.447012 0.168374 V
0.670948 0.973487 0.637835 V
0.033869 0.240488 0.435163 O
0.558266 0.716136 0.244105 F
0.267624 0.734640 0... | 1.103232 | 0.042667 | [0.28571, 1.0, -0.57143] | [[-0.24054 1.04066 0.14577 -0.78133 0.94001 0.12926]
[-0.20069 0.51452 0.09563 -0.48028 0.35467 0.24087]
[ 0.04003 -0.59125 -0.33248 0.68202 -0.32365 -0.23685]] |
mp-764144 | LiCo3OF5 | 10 | 1 | 1 | 113.450463 | Full Formula (Li1 Co3 O1 F5)
Reduced Formula: LiCo3OF5
abc : 5.234110 5.621536 5.296260
angles: 118.741204 60.032257 117.186373
Sites (10)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.153005 0.436134 0.163739
1 Co 0.367382 0.035969 0.337833
2 Co 0... | #generated using pymatgen
data_LiCo3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23410992
_cell_length_b 5.62153541
_cell_length_c 5.29626043
_cell_angle_alpha 118.74120664
_cell_angle_beta 60.03225809
_cell_angle_gamma 117.18637114
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 10, u'space_group': 1, u'material_id': u'mp-764144', u'point_group': u'1', u'volume': 113.4504627638598, u'kpoint_density': 2000, u'formula': u'LiCo3OF5', u'poscar': u'Li1 Co3 O1 F5\n1.0\n5.233971 -0.016974 0.034200\n-2.594181 1.593820 4.725635\n2.630940 -4.596444 -0.035019\nLi Co O F\n1 3 1 5\ndirect\n0.15... | Li1 Co3 O1 F5
1.0
5.233971 -0.016974 0.034200
-2.594181 1.593820 4.725635
2.630940 -4.596444 -0.035019
Li Co O F
1 3 1 5
direct
0.153005 0.436134 0.163739 Li
0.367382 0.035969 0.337833 Co
0.646332 0.938420 0.625175 Co
0.834244 0.572599 0.879205 Co
0.554889 0.761506 0.253946 O
0.065249 0.246413 0.452718 F
0.253200 0.766... | 11.835329 | 1.07318 | [0.0, 0.33333, 1.0] | [[ 1.09221 -0.7983 -3.36872 -0.77743 0.70584 0.14647]
[ 2.16524 -1.96822 -6.00147 -1.2841 1.03043 0.95296]
[ 2.17043 -1.75783 -10.04969 -4.2019 4.3175 -0.13657]] |
mp-505200 | CoCuP2O7 | 11 | 1 | 1 | 123.695479 | Full Formula (Co1 Cu1 P2 O7)
Reduced Formula: CoCuP2O7
abc : 4.588963 5.346545 5.388800
angles: 101.713875 100.720952 100.751734
Sites (11)
# SP a b c
--- ---- -------- -------- --------
0 O 0.938535 0.859524 0.973999
1 O 0.964957 0.132721 0.639252
2 O 0... | #generated using pymatgen
data_CoCuP2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58896358
_cell_length_b 5.34654540
_cell_length_c 5.38879979
_cell_angle_alpha 101.71387498
_cell_angle_beta 100.72095730
_cell_angle_gamma 100.75173404
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | {u'nsites': 11, u'space_group': 1, u'material_id': u'mp-505200', u'point_group': u'1', u'volume': 123.69547900029526, u'kpoint_density': 2000, u'formula': u'CoCuP2O7', u'poscar': u'Co1 Cu1 P2 O7\n1.0\n4.512621 -0.028335 -0.833087\n-1.184271 5.097643 -1.094114\n-0.024564 0.003409 5.388743\nO P Co Cu\n7 2 1 1\ndirect\n0.... | Co1 Cu1 P2 O7
1.0
4.512621 -0.028335 -0.833087
-1.184271 5.097643 -1.094114
-0.024564 0.003409 5.388743
O P Co Cu
7 2 1 1
direct
0.938535 0.859524 0.973999 O
0.964957 0.132721 0.639252 O
0.440491 0.174657 0.974448 O
0.232670 0.747725 0.644534 O
0.003677 0.418824 0.219102 O
0.511354 0.411084 0.523276 O
0.483800 0.750946... | 0.912857 | -0.039597 | [1.0, -0.33333, -2.0] | [[-0.44948 0.58477 -0.95694 0.04937 -0.27164 0.89495]
[ 0.14396 -0.01689 0.15159 -0.11067 0.19439 -0.10979]
[ 0.22775 -0.43324 0.65781 0.01602 -0.13096 -0.50903]] |
mp-613733 | K2PdN2(ClO2)2 | 11 | 1 | 1 | 225.742647 | Full Formula (K2 Pd1 N2 Cl2 O4)
Reduced Formula: K2PdN2(ClO2)2
abc : 4.506380 7.843273 8.176421
angles: 126.624016 87.517831 101.933129
Sites (11)
# SP a b c
--- ---- -------- --------- --------
0 K 0.116998 0.66103 0.320848
1 K 0.880432 0.337487 0.680492
... | #generated using pymatgen
data_K2PdN2(ClO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50637995
_cell_length_b 7.84327345
_cell_length_c 8.17642065
_cell_angle_alpha 126.62401853
_cell_angle_beta 87.51783531
_cell_angle_gamma 101.93312016
_symmetry_Int_Tables_number 1
_chemical_formula_struc... | {u'nsites': 11, u'space_group': 1, u'material_id': u'mp-613733', u'point_group': u'1', u'volume': 225.74264650196423, u'kpoint_density': 2000, u'formula': u'K2PdN2(ClO2)2', u'poscar': u'K2 Pd1 N2 Cl2 O4\n1.0\n4.488978 0.286043 -0.273343\n-2.275504 6.375586 -3.961177\n0.890186 -0.649185 8.101851\nK Pd N Cl O\n2 1 2 2 4\... | K2 Pd1 N2 Cl2 O4
1.0
4.488978 0.286043 -0.273343
-2.275504 6.375586 -3.961177
0.890186 -0.649185 8.101851
K Pd N Cl O
2 1 2 2 4
direct
0.116998 0.661030 0.320848 K
0.880432 0.337487 0.680492 K
0.497388 -0.001162 0.000952 Pd
0.298595 0.141909 0.273528 N
0.698570 0.856618 0.728893 N
0.479403 0.693029 0.990347 Cl
0.519439... | 0.101974 | -0.991511 | [1.0, 0.8571400000000001, 0.28571] | [[ 0.0076 0.02507 0.00158 0.00302 -0.00967 -0.00685]
[-0.19505 0.00846 -0.01513 0.00358 -0.04861 -0.10665]
[-0.02894 0.00412 -0.02092 0.01041 -0.00736 -0.03138]] |
mp-763318 | LiCo2(BO3)2 | 11 | 1 | 1 | 118.342235 | Full Formula (Li1 Co2 B2 O6)
Reduced Formula: LiCo2(BO3)2
abc : 5.795426 5.214600 5.197505
angles: 58.908468 113.794403 89.607397
Sites (11)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.67801 0.607223 0.456891
1 Co 0.249888 0.760647 0.846089
2 Co ... | #generated using pymatgen
data_LiCo2(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79542608
_cell_length_b 5.21460002
_cell_length_c 5.19750435
_cell_angle_alpha 58.90847012
_cell_angle_beta 113.79439293
_cell_angle_gamma 89.60739761
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | {u'nsites': 11, u'space_group': 1, u'material_id': u'mp-763318', u'point_group': u'1', u'volume': 118.3422352870442, u'kpoint_density': 2000, u'formula': u'LiCo2(BO3)2', u'poscar': u'Li1 Co2 B2 O6\n1.0\n5.794837 -0.009573 -0.082042\n0.045309 5.213962 0.067858\n-2.036446 2.650249 3.980342\nLi Co B O\n1 2 2 6\ndirect\n0.... | Li1 Co2 B2 O6
1.0
5.794837 -0.009573 -0.082042
0.045309 5.213962 0.067858
-2.036446 2.650249 3.980342
Li Co B O
1 2 2 6
direct
0.678010 0.607223 0.456891 Li
0.249888 0.760647 0.846089 Co
0.765679 0.243661 0.161133 Co
0.248802 0.095857 0.164335 B
0.740285 0.918905 0.822311 B
0.303502 0.355778 0.956027 O
0.169840 0.08359... | 0.490413 | -0.309438 | [0.42857000000000006, 1.0, 0.42857000000000006] | [[ 0.03631 0.30927 0.00316 0.19957 0.3497 -0.23998]
[ 0.43822 0.3325 0.08372 0.25909 0.48215 -0.0753 ]
[-0.13367 0.15884 0.1811 -0.03053 -0.06924 -0.15289]] |
mp-763323 | LiMn2(BO3)2 | 11 | 1 | 1 | 124.201555 | Full Formula (Li1 Mn2 B2 O6)
Reduced Formula: LiMn2(BO3)2
abc : 5.797681 5.264185 5.244012
angles: 60.273566 112.241456 88.754399
Sites (11)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.660358 0.60687 0.444867
1 Mn 0.244229 0.774234 0.829131
2 Mn ... | #generated using pymatgen
data_LiMn2(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79768127
_cell_length_b 5.26418492
_cell_length_c 5.24401213
_cell_angle_alpha 60.27357013
_cell_angle_beta 112.24145163
_cell_angle_gamma 88.75439578
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | {u'nsites': 11, u'space_group': 1, u'material_id': u'mp-763323', u'point_group': u'1', u'volume': 124.20155512974884, u'kpoint_density': 2000, u'formula': u'LiMn2(BO3)2', u'poscar': u'Li1 Mn2 B2 O6\n1.0\n5.797066 0.050412 -0.067780\n0.069555 5.263189 0.075151\n-1.959149 2.567685 4.131391\nLi Mn B O\n1 2 2 6\ndirect\n0.... | Li1 Mn2 B2 O6
1.0
5.797066 0.050412 -0.067780
0.069555 5.263189 0.075151
-1.959149 2.567685 4.131391
Li Mn B O
1 2 2 6
direct
0.660358 0.606870 0.444867 Li
0.244229 0.774234 0.829131 Mn
0.744689 0.229546 0.152100 Mn
0.257594 0.085890 0.183048 B
0.745711 0.917180 0.817788 B
0.373236 0.310398 0.034883 O
0.118860 0.144560... | 0.380107 | -0.420094 | [0.57143, 1.0, 0.0] | [[-0.05818 0.27207 0.06963 -0.14253 0.06239 -0.01051]
[ 0.27684 0.22122 0.15353 0.16737 0.04806 0.2239 ]
[-0.07599 -0.11869 -0.26935 0.04868 0.03482 0.10241]] |
mp-762268 | Li3V2O6 | 11 | 1 | 1 | 106.907513 | Full Formula (Li3 V2 O6)
Reduced Formula: Li3V2O6
abc : 6.562261 5.065755 9.695378
angles: 85.172119 41.609798 50.544245
Sites (11)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.00808 0.497754 0.996967
1 Li 0.306988 0.497745 0.346246
2 Li 0.7016... | #generated using pymatgen
data_Li3V2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56226114
_cell_length_b 5.06575529
_cell_length_c 9.69537738
_cell_angle_alpha 85.17211615
_cell_angle_beta 41.60979474
_cell_angle_gamma 50.54424442
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 11, u'space_group': 1, u'material_id': u'mp-762268', u'point_group': u'1', u'volume': 106.90751332202447, u'kpoint_density': 2000, u'formula': u'Li3V2O6', u'poscar': u'Li3 V2 O6\n1.0\n3.428491 2.839425 4.821450\n2.505857 4.402557 0.006880\n-0.688275 1.315691 9.581001\nLi V O\n3 2 6\ndirect\n0.008080 0.49775... | Li3 V2 O6
1.0
3.428491 2.839425 4.821450
2.505857 4.402557 0.006880
-0.688275 1.315691 9.581001
Li V O
3 2 6
direct
0.008080 0.497754 0.996967 Li
0.306988 0.497745 0.346246 Li
0.701647 0.498739 0.648225 Li
0.177848 0.988269 0.163091 V
0.841233 0.005812 0.828114 V
0.352441 0.162108 0.192397 O
0.677479 0.826696 0.794597 ... | 0.485098 | -0.314171 | [1.0, -0.14286000000000001, -0.42857000000000006] | [[ 0.3849 -0.04833 0.3043 -0.1015 0.18165 1.14921]
[-1.52614 0.09892 -0.69635 -0.31872 -0.07592 -0.73247]
[-0.59372 0.03993 -0.14302 0.20374 -0.04913 -0.34005]] |
mp-565192 | CuBi(WO4)2 | 12 | 1 | 1 | 167.800204 | Full Formula (Cu1 Bi1 W2 O8)
Reduced Formula: CuBi(WO4)2
abc : 5.148354 6.234703 6.121724
angles: 108.800629 113.449191 91.710544
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Cu 0.144447 0.215389 0.101976
1 Bi 0.636568 0.709951 0.097987
2 W ... | #generated using pymatgen
data_CuBi(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14835352
_cell_length_b 6.23470268
_cell_length_c 6.12172410
_cell_angle_alpha 108.80063130
_cell_angle_beta 113.44919252
_cell_angle_gamma 91.71054947
_symmetry_Int_Tables_number 1
_chemical_formula_structur... | {u'nsites': 12, u'space_group': 1, u'material_id': u'mp-565192', u'point_group': u'1', u'volume': 167.80020379413415, u'kpoint_density': 2000, u'formula': u'CuBi(WO4)2', u'poscar': u'Cu1 Bi1 W2 O8\n1.0\n4.741093 0.009325 -2.006862\n-1.080806 5.788345 -2.049010\n-0.054238 0.031760 6.121401\nCu Bi W O\n1 1 2 8\ndirect\n0... | Cu1 Bi1 W2 O8
1.0
4.741093 0.009325 -2.006862
-1.080806 5.788345 -2.049010
-0.054238 0.031760 6.121401
Cu Bi W O
1 1 2 8
direct
0.144447 0.215389 0.101976 Cu
0.636568 0.709951 0.097987 Bi
0.887481 0.374455 0.582469 W
0.389968 0.047621 0.614671 W
0.669648 0.374249 0.788895 O
0.175543 0.190388 0.802300 O
0.645243 0.48463... | 0.047843 | -1.320182 | [1.0, 0.16667, 0.6666700000000001] | [[-0.02765 -0.0315 -0.01277 -0.00858 -0.05723 0.01566]
[-0.01818 0.02089 -0.02555 0.01706 -0.03818 0.0199 ]
[ 0.00981 -0.01165 0.00665 0.02714 -0.03723 -0.00292]] |
mp-29157 | Si3P2Pt | 12 | 1 | 1 | 208.767709 | Full Formula (Si6 P4 Pt2)
Reduced Formula: Si3P2Pt
abc : 4.889133 5.523942 8.149513
angles: 91.394122 93.525859 107.951658
Sites (12)
# SP a b c
--- ---- --------- --------- --------
0 Si 0.666957 0.60775 0.073527
1 Si 0.177958 0.754998 0.804105
2 Si ... | #generated using pymatgen
data_Si3P2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88913268
_cell_length_b 5.52394234
_cell_length_c 8.14951396
_cell_angle_alpha 91.39412571
_cell_angle_beta 93.52586118
_cell_angle_gamma 107.95165814
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 12, u'space_group': 1, u'material_id': u'mp-29157', u'point_group': u'1', u'volume': 208.76770937195863, u'kpoint_density': 2000, u'formula': u'Si3P2Pt', u'poscar': u'Si6 P4 Pt2\n1.0\n4.879865 0.009998 -0.300724\n-1.725364 5.245622 -0.143195\n0.000050 0.013687 8.149502\nSi P Pt\n6 4 2\ndirect\n0.666957 0.60... | Si6 P4 Pt2
1.0
4.879865 0.009998 -0.300724
-1.725364 5.245622 -0.143195
0.000050 0.013687 8.149502
Si P Pt
6 4 2
direct
0.666957 0.607750 0.073527 Si
0.177958 0.754998 0.804105 Si
0.666578 0.962441 0.754824 Si
0.561063 0.331290 0.669915 Si
0.353303 0.024546 0.233275 Si
0.056650 0.452610 0.396385 Si
0.192389 0.118234 0.... | 0.432661 | -0.363852 | [0.0, 1.0, -0.14286000000000001] | [[ 2.8730e-02 -1.4990e-02 4.5550e-02 8.9100e-03 3.8550e-02 -1.4950e-01]
[ 3.5700e-02 -4.3009e-01 5.0170e-02 9.0890e-02 1.4200e-02 5.6070e-02]
[-3.6860e-02 -4.3000e-04 1.0047e-01 -1.8089e-01 9.0280e-02 3.9830e-02]] |
mp-556985 | SiO2 | 12 | 1 | 1 | 206.119683 | Full Formula (Si4 O8)
Reduced Formula: SiO2
abc : 4.926619 7.150156 7.055448
angles: 114.062127 102.225788 104.073127
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.184708 0.716171 0.84011
1 Si 0.562961 0.471175 0.855552
2 Si 0.182972 0.3... | #generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92661961
_cell_length_b 7.15015586
_cell_length_c 7.05544758
_cell_angle_alpha 114.06212233
_cell_angle_beta 102.22578744
_cell_angle_gamma 104.07312980
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 12, u'space_group': 1, u'material_id': u'mp-556985', u'point_group': u'1', u'volume': 206.11968322181264, u'kpoint_density': 2000, u'formula': u'SiO2', u'poscar': u'Si4 O8\n1.0\n4.817634 -0.043068 -1.029624\n-2.337539 6.115583 -2.874071\n-0.020555 -0.055552 7.055199\nSi O\n4 8\ndirect\n0.184708 0.716171 0.8... | Si4 O8
1.0
4.817634 -0.043068 -1.029624
-2.337539 6.115583 -2.874071
-0.020555 -0.055552 7.055199
Si O
4 8
direct
0.184708 0.716171 0.840110 Si
0.562961 0.471175 0.855552 Si
0.182972 0.367998 0.430692 Si
0.548405 0.227565 0.127683 Si
0.325252 0.286913 0.602975 O
0.390086 0.371320 0.279830 O
0.188565 0.615733 0.585160 O... | 0.131998 | -0.879433 | [1.0, 0.0, 0.33333] | [[-0.11114 -0.02333 -0.01652 -0.01849 -0.02142 -0.00474]
[ 0.0331 0.06726 0.0516 -0.00149 -0.02553 0.02933]
[-0.10375 -0.0082 -0.02143 -0.00858 0.00805 -0.05908]] |
mp-556994 | SiO2 | 12 | 1 | 1 | 175.549535 | Full Formula (Si4 O8)
Reduced Formula: SiO2
abc : 5.158172 5.338384 7.019940
angles: 71.032416 73.809083 84.324850
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Si 0.386669 0.719438 0.593217
1 Si 0.439243 0.630261 0.048181
2 Si 0.182581 0.... | #generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15817130
_cell_length_b 5.33838426
_cell_length_c 7.01993944
_cell_angle_alpha 71.03241710
_cell_angle_beta 73.80908702
_cell_angle_gamma 84.32485333
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO... | {u'nsites': 12, u'space_group': 1, u'material_id': u'mp-556994', u'point_group': u'1', u'volume': 175.54953517755007, u'kpoint_density': 2000, u'formula': u'SiO2', u'poscar': u'Si4 O8\n1.0\n4.936710 0.002751 1.495200\n-0.002975 5.017920 1.821761\n-0.080392 -0.120668 7.018442\nSi O\n4 8\ndirect\n0.386669 0.719438 0.5932... | Si4 O8
1.0
4.936710 0.002751 1.495200
-0.002975 5.017920 1.821761
-0.080392 -0.120668 7.018442
Si O
4 8
direct
0.386669 0.719438 0.593217 Si
0.439243 0.630261 0.048181 Si
0.182581 0.282482 0.446583 Si
0.862289 0.690642 0.242432 Si
0.458478 0.623010 0.817009 O
0.176452 0.971578 0.582393 O
0.252121 0.468162 0.572354 O
0.... | 0.06027 | -1.219899 | [1.0, -7.0, -5.0] | [[-0.03519 0.04533 0.05209 -0.03908 -0.00518 0.01652]
[ 0.09906 -0.0261 -0.03342 -0.03222 -0.0083 0.03271]
[ 0.0115 -0.02568 0.00332 -0.04599 -0.00752 0.00352]] |
mp-33024 | H2S | 12 | 1 | 1 | 203.558625 | Full Formula (H8 S4)
Reduced Formula: H2S
abc : 5.459285 6.165208 6.093286
angles: 83.659091 92.547457 91.781695
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 H 0.297182 0.068983 0.395227
1 H 0.415959 0.213743 0.111914
2 H 0.369592 0.60... | #generated using pymatgen
data_H2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45928477
_cell_length_b 6.16520737
_cell_length_c 6.09328581
_cell_angle_alpha 83.65908685
_cell_angle_beta 92.54746334
_cell_angle_gamma 91.78169759
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2S
... | {u'nsites': 12, u'space_group': 1, u'material_id': u'mp-33024', u'point_group': u'1', u'volume': 203.55862451362734, u'kpoint_density': 2000, u'formula': u'H2S', u'poscar': u'H8 S4\n1.0\n5.456836 -0.094828 -0.133199\n-0.076641 6.155665 0.334213\n-0.116528 0.342316 6.082547\nH S\n8 4\ndirect\n0.297182 0.068983 0.395227 ... | H8 S4
1.0
5.456836 -0.094828 -0.133199
-0.076641 6.155665 0.334213
-0.116528 0.342316 6.082547
H S
8 4
direct
0.297182 0.068983 0.395227 H
0.415959 0.213743 0.111914 H
0.369592 0.604921 0.699423 H
0.611914 0.066364 0.764529 H
0.886452 0.214541 0.912635 H
0.925651 0.908179 0.192199 H
0.901475 0.593347 0.185295 H
0.05176... | 0.22313 | -0.651442 | [1.0, -1.3333300000000001, -2.0] | [[-0.0307 -0.08219 0.03164 -0.08149 -0.03333 -0.07693]
[-0.03996 0.05388 0.12606 0.10391 -0.19244 -0.11463]
[ 0.04285 -0.01682 0.14153 -0.02689 -0.18658 -0.09175]] |
mp-557873 | SiO2 | 12 | 1 | 1 | 194.255797 | Full Formula (Si4 O8)
Reduced Formula: SiO2
abc : 4.925070 7.126109 6.974332
angles: 122.677721 83.959960 108.841959
Sites (12)
# SP a b c
--- ---- -------- --------- --------
0 Si 0.89537 0.422462 0.949529
1 Si 0.044468 0.960244 0.20145
2 Si 0.311819 ... | #generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92506972
_cell_length_b 7.12610983
_cell_length_c 6.97433169
_cell_angle_alpha 122.67772316
_cell_angle_beta 83.95995409
_cell_angle_gamma 108.84196309
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | {u'nsites': 12, u'space_group': 1, u'material_id': u'mp-557873', u'point_group': u'1', u'volume': 194.25579734404846, u'kpoint_density': 2000, u'formula': u'SiO2', u'poscar': u'Si4 O8\n1.0\n4.867838 -0.745721 0.066053\n-1.311318 6.384694 -2.880549\n0.496724 -0.994432 6.885178\nSi O\n4 8\ndirect\n0.895370 0.422462 0.949... | Si4 O8
1.0
4.867838 -0.745721 0.066053
-1.311318 6.384694 -2.880549
0.496724 -0.994432 6.885178
Si O
4 8
direct
0.895370 0.422462 0.949529 Si
0.044468 0.960244 0.201450 Si
0.311819 0.135398 0.888489 Si
0.556536 0.130621 0.503340 Si
0.390752 0.980887 0.622343 O
1.028004 0.700933 0.136639 O
0.109078 0.968250 0.971752 O
0... | 30.542384 | 1.484903 | [0.0, 1.0, -7.0] | [[ 4.24216 -3.72389 7.11969 0.25699 -5.10823 2.01796]
[-17.10421 20.29499 -32.74178 -10.68581 16.08277 -5.96236]
[ 11.91089 -21.46743 29.22314 11.92149 -8.37555 1.60182]] |
mp-25483 | LiCo(WO4)2 | 12 | 1 | 1 | 138.802125 | Full Formula (Li1 Co1 W2 O8)
Reduced Formula: LiCo(WO4)2
abc : 4.982699 5.608575 5.868930
angles: 69.902388 90.828281 114.319360
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.963417 0.938913 0.712566
1 O 0.287874 0.221952 0.923861
2 O ... | #generated using pymatgen
data_LiCo(WO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98269886
_cell_length_b 5.60857490
_cell_length_c 5.86892957
_cell_angle_alpha 69.90237744
_cell_angle_beta 90.82828545
_cell_angle_gamma 114.31935812
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | {u'nsites': 12, u'space_group': 1, u'material_id': u'mp-25483', u'point_group': u'1', u'volume': 138.80212505962416, u'kpoint_density': 2000, u'formula': u'LiCo(WO4)2', u'poscar': u'Li1 Co1 W2 O8\n1.0\n4.980661 0.102602 -0.098862\n-2.368588 4.693496 1.953715\n0.031966 -0.016950 5.868818\nLi O Co W\n1 8 1 2\ndirect\n0.9... | Li1 Co1 W2 O8
1.0
4.980661 0.102602 -0.098862
-2.368588 4.693496 1.953715
0.031966 -0.016950 5.868818
Li O Co W
1 8 1 2
direct
0.963417 0.938913 0.712566 Li
0.287874 0.221952 0.923861 O
0.176292 0.714903 0.329585 O
0.238252 0.747525 0.818513 O
0.676168 0.716229 0.549024 O
0.328943 0.284912 0.462837 O
0.744386 0.253656 ... | 1.086772 | 0.036138 | [1.0, -1.0, -3.0] | [[-0.05482 0.06817 0.33436 0.04882 -0.20389 -0.23179]
[-0.25801 0.16869 -0.34886 -0.38063 0.00782 0.22886]
[-0.26337 0.02336 -0.80273 -0.60865 0.30325 0.13732]] |
mp-767044 | Li2MnO2F | 12 | 1 | 1 | 110.872732 | Full Formula (Li4 Mn2 O4 F2)
Reduced Formula: Li2MnO2F
abc : 5.122824 5.067067 5.236715
angles: 78.061958 101.202242 62.251409
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.56776 0.593409 0.492804
1 Li 0.265944 0.271149 0.493473
2 Li 0... | #generated using pymatgen
data_Li2MnO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12282367
_cell_length_b 5.06706760
_cell_length_c 5.23671459
_cell_angle_alpha 78.06196728
_cell_angle_beta 101.20224419
_cell_angle_gamma 62.25140723
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 12, u'space_group': 1, u'material_id': u'mp-767044', u'point_group': u'1', u'volume': 110.87273171645441, u'kpoint_density': 2000, u'formula': u'Li2MnO2F', u'poscar': u'Li4 Mn2 O4 F2\n1.0\n2.660547 4.377677 0.027490\n-2.606899 4.344956 0.024621\n-2.034170 0.015452 4.825463\nLi Mn O F\n4 2 4 2\ndirect\n0.567... | Li4 Mn2 O4 F2
1.0
2.660547 4.377677 0.027490
-2.606899 4.344956 0.024621
-2.034170 0.015452 4.825463
Li Mn O F
4 2 4 2
direct
0.567760 0.593409 0.492804 Li
0.265944 0.271149 0.493473 Li
0.395080 0.418830 0.991677 Li
0.749123 0.765364 0.991435 Li
0.887537 0.907840 0.489298 Mn
0.081865 0.095365 0.989563 Mn
0.119404 0.726... | 0.541667 | -0.266268 | [1.0, -5.0, -4.0] | [[-0.29662 0.32021 0.10941 0.24474 -0.22288 -0.02277]
[ 0.0662 0.35437 0.00359 0.00984 -0.21382 -0.22648]
[-0.30603 0.48727 0.14963 0.39669 -0.72061 -0.33076]] |
mp-767186 | LiMn3(OF3)2 | 12 | 1 | 1 | 160.821573 | Full Formula (Li1 Mn3 O2 F6)
Reduced Formula: LiMn3(OF3)2
abc : 5.402235 6.142767 5.286459
angles: 88.069449 78.963852 69.173340
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.970232 0.271171 0.532624
1 Mn 0.497536 0.371468 0.249005
2 Mn ... | #generated using pymatgen
data_LiMn3(OF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40223477
_cell_length_b 6.14276737
_cell_length_c 5.28645836
_cell_angle_alpha 88.06944525
_cell_angle_beta 78.96384517
_cell_angle_gamma 69.17333988
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | {u'nsites': 12, u'space_group': 1, u'material_id': u'mp-767186', u'point_group': u'1', u'volume': 160.8215731502117, u'kpoint_density': 2000, u'formula': u'LiMn3(OF3)2', u'poscar': u'Li1 Mn3 O2 F6\n1.0\n5.399412 0.171141 0.034621\n2.000832 5.807655 0.037423\n0.985071 -0.184453 5.190593\nLi Mn O F\n1 3 2 6\ndirect\n0.97... | Li1 Mn3 O2 F6
1.0
5.399412 0.171141 0.034621
2.000832 5.807655 0.037423
0.985071 -0.184453 5.190593
Li Mn O F
1 3 2 6
direct
0.970232 0.271171 0.532624 Li
0.497536 0.371468 0.249005 Mn
0.499431 0.133338 0.749535 Mn
0.517739 0.870416 0.236278 Mn
0.328712 0.170469 0.115756 O
0.700860 0.105269 0.409612 O
0.222821 0.404445... | 0.248395 | -0.604857 | [1.0, 0.0, 0.8] | [[-0.13322 0.1757 -0.17798 -0.01012 -0.04311 0.09684]
[-0.00915 -0.03434 0.12485 -0.00682 -0.02941 0.14755]
[-0.19351 -0.14381 -0.05399 -0.02801 -0.09003 -0.07617]] |
mp-773569 | LiFe3(OF3)2 | 12 | 1 | 1 | 158.228971 | Full Formula (Li1 Fe3 O2 F6)
Reduced Formula: LiFe3(OF3)2
abc : 5.356713 6.049580 5.273753
angles: 88.111955 78.237665 71.139998
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.979099 0.005457 0.990418
1 Fe 0.493046 0.121503 0.73955
2 Fe ... | #generated using pymatgen
data_LiFe3(OF3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35671325
_cell_length_b 6.04957989
_cell_length_c 5.27375372
_cell_angle_alpha 88.11195432
_cell_angle_beta 78.23766749
_cell_angle_gamma 71.13999345
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | {u'nsites': 12, u'space_group': 1, u'material_id': u'mp-773569', u'point_group': u'1', u'volume': 158.2289712375358, u'kpoint_density': 2000, u'formula': u'LiFe3(OF3)2', u'poscar': u'Li1 Fe3 O2 F6\n1.0\n5.355226 0.101597 0.074881\n1.846189 5.760813 0.045102\n1.006450 -0.180584 5.173676\nLi Fe O F\n1 3 2 6\ndirect\n0.97... | Li1 Fe3 O2 F6
1.0
5.355226 0.101597 0.074881
1.846189 5.760813 0.045102
1.006450 -0.180584 5.173676
Li Fe O F
1 3 2 6
direct
0.979099 0.005457 0.990418 Li
0.493046 0.121503 0.739550 Fe
0.483031 0.872706 0.256766 Fe
0.538614 0.624302 0.753061 Fe
0.305188 0.923545 0.625588 O
0.702005 0.834971 0.896903 O
0.245350 0.152985... | 0.145819 | -0.836186 | [1.0, 0.42857000000000006, 0.0] | [[ 0.12472 0.11655 -0.08765 0.11507 0.09302 0.03043]
[ 0.05787 0.01058 -0.00303 0.00313 -0.00385 0.01624]
[-0.15399 -0.12972 -0.08778 -0.05474 -0.05466 0.01088]] |
mp-774922 | Ti3TeO8 | 12 | 1 | 1 | 216.202226 | Full Formula (Ti3 Te1 O8)
Reduced Formula: Ti3TeO8
abc : 5.499250 7.342732 5.500752
angles: 85.625908 77.883722 85.973775
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Ti 0.113209 0.112414 0.007299
1 Ti 0.393518 0.631923 0.494138
2 Ti 0.593... | #generated using pymatgen
data_Ti3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49924992
_cell_length_b 7.34273249
_cell_length_c 5.50075163
_cell_angle_alpha 85.62590169
_cell_angle_beta 77.88372417
_cell_angle_gamma 85.97377575
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 12, u'space_group': 1, u'material_id': u'mp-774922', u'point_group': u'1', u'volume': 216.2022260903103, u'kpoint_density': 2000, u'formula': u'Ti3TeO8', u'poscar': u'Ti3 Te1 O8\n1.0\n5.462283 0.211454 0.600416\n0.204746 7.334678 0.276212\n0.553535 0.198579 5.469226\nTi Te O\n3 1 8\ndirect\n0.113209 0.11241... | Ti3 Te1 O8
1.0
5.462283 0.211454 0.600416
0.204746 7.334678 0.276212
0.553535 0.198579 5.469226
Ti Te O
3 1 8
direct
0.113209 0.112414 0.007299 Ti
0.393518 0.631923 0.494138 Ti
0.593160 0.381568 0.982944 Ti
0.831169 0.883414 0.594370 Te
0.995334 0.057784 0.347181 O
0.050846 0.679171 0.487199 O
0.438294 0.181269 0.92830... | 0.449849 | -0.346933 | [1.0, 0.33333, 0.16667] | [[-0.37913 -0.15588 -0.19169 -0.20036 -0.11188 -0.20605]
[-0.16064 -0.15447 -0.23395 0.04028 0.16638 0.02074]
[ 0.02118 -0.01474 0.03622 -0.16245 0.00298 0.01122]] |
mp-779211 | Li2MnFe(BO3)2 | 12 | 1 | 1 | 126.897786 | Full Formula (Li2 Mn1 Fe1 B2 O6)
Reduced Formula: Li2MnFe(BO3)2
abc : 6.051273 5.242447 5.169968
angles: 60.726050 113.127936 88.869891
Sites (12)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.32776 0.368852 0.564167
1 Li 0.673021 0.627556 0.43949
2 ... | #generated using pymatgen
data_Li2MnFe(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05127305
_cell_length_b 5.24244709
_cell_length_c 5.16996764
_cell_angle_alpha 60.72604572
_cell_angle_beta 113.12794046
_cell_angle_gamma 88.86989714
_symmetry_Int_Tables_number 1
_chemical_formula_struct... | {u'nsites': 12, u'space_group': 1, u'material_id': u'mp-779211', u'point_group': u'1', u'volume': 126.897786001373, u'kpoint_density': 2000, u'formula': u'Li2MnFe(BO3)2', u'poscar': u'Li2 Mn1 Fe1 B2 O6\n1.0\n6.050979 0.049748 -0.032905\n0.060476 5.242003 0.031638\n-2.029664 2.527363 4.027588\nLi Mn Fe B O\n2 1 1 2 6\nd... | Li2 Mn1 Fe1 B2 O6
1.0
6.050979 0.049748 -0.032905
0.060476 5.242003 0.031638
-2.029664 2.527363 4.027588
Li Mn Fe B O
2 1 1 2 6
direct
0.327760 0.368852 0.564167 Li
0.673021 0.627556 0.439490 Li
0.228269 0.749876 0.834514 Mn
0.763659 0.259227 0.158109 Fe
0.261527 0.075847 0.189555 B
0.740207 0.923928 0.810362 B
0.32256... | 0.291658 | -0.535126 | [1.0, 0.0, -7.0] | [[ 0.01577 -0.068 0.02308 -0.0142 0.01683 -0.01897]
[-0.06627 -0.08388 0.06426 0.02098 -0.00101 -0.02546]
[-0.06409 0.09625 -0.28438 -0.02537 0.08361 0.0211 ]] |
mp-625993 | Te(HO)6 | 13 | 1 | 1 | 131.247536 | Full Formula (Te1 H6 O6)
Reduced Formula: Te(HO)6
abc : 5.567500 5.778608 5.582807
angles: 61.483850 62.850824 60.265521
Sites (13)
# SP a b c
--- ---- -------- -------- --------
0 Te 0.011381 0.000287 0.995886
1 H 0.190758 0.780241 0.625756
2 H 0.3754... | #generated using pymatgen
data_Te(HO)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56749974
_cell_length_b 5.77860831
_cell_length_c 5.58280701
_cell_angle_alpha 61.48384398
_cell_angle_beta 62.85082480
_cell_angle_gamma 60.26552483
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 13, u'space_group': 1, u'material_id': u'mp-625993', u'point_group': u'1', u'volume': 131.24753550661092, u'kpoint_density': 2000, u'formula': u'Te(HO)6', u'poscar': u'Te1 H6 O6\n1.0\n3.827539 4.042773 -0.054704\n-0.123564 4.118825 4.051213\n3.869900 -0.101174 4.022607\nTe H O\n1 6 6\ndirect\n0.011381 0.000... | Te1 H6 O6
1.0
3.827539 4.042773 -0.054704
-0.123564 4.118825 4.051213
3.869900 -0.101174 4.022607
Te H O
1 6 6
direct
0.011381 0.000287 0.995886 Te
0.190758 0.780241 0.625756 H
0.375479 0.221025 0.816932 H
0.374371 0.577092 0.234513 H
0.805230 0.205159 0.390366 H
0.610965 0.814778 0.201723 H
0.747345 0.426092 0.659385 ... | 0.154989 | -0.809699 | [1.0, 0.2, -1.2] | [[-0.00384 0.02471 -0.16455 -0.07596 0.0494 0.01013]
[-0.11832 0.02232 -0.12821 -0.08308 0.03044 0.02009]
[ 0.11836 -0.09008 0.03811 0.02217 -0.0363 0.05879]] |
mp-626012 | Te(HO)6 | 13 | 1 | 1 | 133.716713 | Full Formula (Te1 H6 O6)
Reduced Formula: Te(HO)6
abc : 5.895630 6.015392 5.454823
angles: 62.300916 60.451026 55.313361
Sites (13)
# SP a b c
--- ---- --------- -------- --------
0 Te -0.003597 0.004222 0.007079
1 H 0.216981 0.776786 0.606947
2 H 0... | #generated using pymatgen
data_Te(HO)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89562983
_cell_length_b 6.01539277
_cell_length_c 5.45482289
_cell_angle_alpha 62.30091344
_cell_angle_beta 60.45102056
_cell_angle_gamma 55.31336250
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 13, u'space_group': 1, u'material_id': u'mp-626012', u'point_group': u'1', u'volume': 133.7167125926023, u'kpoint_density': 2000, u'formula': u'Te(HO)6', u'poscar': u'Te1 H6 O6\n1.0\n3.900405 4.420407 0.072762\n-0.048675 4.543808 3.941622\n3.895987 0.087417 3.816901\nTe H O\n1 6 6\ndirect\n-0.003597 0.00422... | Te1 H6 O6
1.0
3.900405 4.420407 0.072762
-0.048675 4.543808 3.941622
3.895987 0.087417 3.816901
Te H O
1 6 6
direct
-0.003597 0.004222 0.007079 Te
0.216981 0.776786 0.606947 H
0.323723 0.218595 0.645469 H
0.407007 0.619318 0.207244 H
0.776897 0.249475 0.392045 H
0.638210 0.827126 0.369774 H
0.607354 0.400164 0.779860 H... | 0.23022 | -0.637857 | [0.0, 1.0, 0.0] | [[ 0.0226 0.01912 0.00854 -0.0413 0.00333 0.00215]
[-0.08674 -0.23022 0.07784 0.1057 0.03119 -0.02054]
[-0.04941 -0.10376 0.01229 0.03738 -0.00487 -0.01765]] |
mp-705676 | K4MoO8 | 13 | 1 | 1 | 258.802053 | Full Formula (K4 Mo1 O8)
Reduced Formula: K4MoO8
abc : 6.341684 6.809807 7.170108
angles: 90.136806 88.987735 123.283770
Sites (13)
# SP a b c
--- ---- -------- -------- --------
0 K 0.075885 0.091712 0.048304
1 K 0.022867 0.026981 0.572199
2 K 0.38065... | #generated using pymatgen
data_K4MoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34168387
_cell_length_b 6.80980659
_cell_length_c 7.17010875
_cell_angle_alpha 90.13680493
_cell_angle_beta 88.98773274
_cell_angle_gamma 123.28376748
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | {u'nsites': 13, u'space_group': 1, u'material_id': u'mp-705676', u'point_group': u'1', u'volume': 258.8020527268324, u'kpoint_density': 2000, u'formula': u'K4MoO8', u'poscar': u'K4 Mo1 O8\n1.0\n6.332767 -0.316827 0.112396\n-3.448345 5.872152 -0.014722\n-0.000518 -0.002182 7.170108\nK Mo O\n4 1 8\ndirect\n0.075885 0.091... | K4 Mo1 O8
1.0
6.332767 -0.316827 0.112396
-3.448345 5.872152 -0.014722
-0.000518 -0.002182 7.170108
K Mo O
4 1 8
direct
0.075885 0.091712 0.048304 K
0.022867 0.026981 0.572199 K
0.380656 0.787368 0.254409 K
0.737918 0.397853 0.683535 K
0.700525 0.467410 0.189830 Mo
0.118213 0.805406 0.834208 O
0.591790 0.541033 0.98994... | 1.440424 | 0.15849 | [0.5, 1.0, -3.5] | [[ 0.12097 0.06064 0.0834 -0.93651 -0.30837 0.30441]
[ 0.25982 -0.82033 0.68046 -0.65399 -0.31777 0.33611]
[-0.38481 0.10201 -1.28155 0.31958 -0.13885 -0.18466]] |
mp-763696 | Li5(CoO3)2 | 13 | 1 | 1 | 145.770644 | Full Formula (Li5 Co2 O6)
Reduced Formula: Li5(CoO3)2
abc : 5.439459 5.566449 5.469136
angles: 118.308442 89.092207 90.057755
Sites (13)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.114429 0.192365 0.491047
1 Li 0.131565 0.800978 0.986608
2 Li 0.... | #generated using pymatgen
data_Li5(CoO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43945904
_cell_length_b 5.56644939
_cell_length_c 5.46913624
_cell_angle_alpha 118.30844274
_cell_angle_beta 89.09220521
_cell_angle_gamma 90.05775834
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | {u'nsites': 13, u'space_group': 1, u'material_id': u'mp-763696', u'point_group': u'1', u'volume': 145.77064400197722, u'kpoint_density': 2000, u'formula': u'Li5(CoO3)2', u'poscar': u'Li5 Co2 O6\n1.0\n5.439455 -0.005386 0.004035\n-0.000089 5.566432 -0.013914\n0.080517 -2.581519 4.820864\nLi Co O\n5 2 6\ndirect\n0.114429... | Li5 Co2 O6
1.0
5.439455 -0.005386 0.004035
-0.000089 5.566432 -0.013914
0.080517 -2.581519 4.820864
Li Co O
5 2 6
direct
0.114429 0.192365 0.491047 Li
0.131565 0.800978 0.986608 Li
0.561299 0.961160 0.266799 Li
0.851059 0.205178 0.998802 Li
0.900465 0.810690 0.502825 Li
0.347889 0.508709 0.329032 Co
0.660733 0.503365 0... | 0.270014 | -0.568614 | [1.0, -2.33333, -0.33333] | [[-0.05492 -0.04257 0.13667 -0.04301 0.09898 0.08978]
[ 0.1368 0.2525 -0.15267 -0.0383 -0.10982 -0.05374]
[ 0.32089 0.02941 -0.06276 -0.02598 0.01375 -0.0503 ]] |
mp-767108 | LiMn2(PO4)2 | 13 | 1 | 1 | 171.143703 | Full Formula (Li1 Mn2 P2 O8)
Reduced Formula: LiMn2(PO4)2
abc : 4.579467 5.251145 7.497443
angles: 87.304801 76.846848 77.117049
Sites (13)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.31484 0.688149 0.980082
1 Mn 0.020339 0.741726 0.629639
2 Mn ... | #generated using pymatgen
data_LiMn2(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57946730
_cell_length_b 5.25114502
_cell_length_c 7.49744307
_cell_angle_alpha 87.30480019
_cell_angle_beta 76.84685270
_cell_angle_gamma 77.11704222
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | {u'nsites': 13, u'space_group': 1, u'material_id': u'mp-767108', u'point_group': u'1', u'volume': 171.14370279900362, u'kpoint_density': 2000, u'formula': u'LiMn2(PO4)2', u'poscar': u'Li1 Mn2 P2 O8\n1.0\n4.579398 0.021495 -0.013109\n1.147021 5.123554 0.089774\n1.727704 -0.153260 7.294053\nLi Mn P O\n1 2 2 8\ndirect\n0.... | Li1 Mn2 P2 O8
1.0
4.579398 0.021495 -0.013109
1.147021 5.123554 0.089774
1.727704 -0.153260 7.294053
Li Mn P O
1 2 2 8
direct
0.314840 0.688149 0.980082 Li
0.020339 0.741726 0.629639 Mn
0.983109 0.230342 0.397845 Mn
0.353294 0.180466 0.730736 P
0.644212 0.826322 0.265900 P
0.178969 0.348000 0.583930 O
0.305218 0.905973... | 0.566652 | -0.246684 | [0.7142900000000001, -0.28571, 1.0] | [[-0.4401 0.0024 -0.46488 0.27873 0.26197 -0.33575]
[ 0.18365 0.26397 0.37914 -0.23421 -0.40821 0.20121]
[-0.15221 -0.31793 -0.11145 0.03585 -0.64307 0.10535]] |
mp-767263 | LiFe2(PO4)2 | 13 | 1 | 1 | 172.634994 | Full Formula (Li1 Fe2 P2 O8)
Reduced Formula: LiFe2(PO4)2
abc : 4.551175 5.207608 7.697838
angles: 88.526333 77.368652 75.955562
Sites (13)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.312344 0.690457 0.976029
1 Fe 0.051336 0.754745 0.61044
2 Fe ... | #generated using pymatgen
data_LiFe2(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55117549
_cell_length_b 5.20760727
_cell_length_c 7.69783828
_cell_angle_alpha 88.52633560
_cell_angle_beta 77.36864750
_cell_angle_gamma 75.95555998
_symmetry_Int_Tables_number 1
_chemical_formula_structura... | {u'nsites': 13, u'space_group': 1, u'material_id': u'mp-767263', u'point_group': u'1', u'volume': 172.63499388973338, u'kpoint_density': 2000, u'formula': u'LiFe2(PO4)2', u'poscar': u'Li1 Fe2 P2 O8\n1.0\n4.550211 0.093300 -0.008484\n1.159881 5.076742 -0.023296\n1.700791 -0.151063 7.506078\nLi Fe P O\n1 2 2 8\ndirect\n0... | Li1 Fe2 P2 O8
1.0
4.550211 0.093300 -0.008484
1.159881 5.076742 -0.023296
1.700791 -0.151063 7.506078
Li Fe P O
1 2 2 8
direct
0.312344 0.690457 0.976029 Li
0.051336 0.754745 0.610440 Fe
0.945522 0.232986 0.410025 Fe
0.348487 0.186595 0.733036 P
0.641997 0.822533 0.264816 P
0.156554 0.358725 0.601423 O
0.306167 0.92103... | 0.472229 | -0.325847 | [1.0, 0.0, -0.7142900000000001] | [[-0.36712 -0.08404 -0.36626 0.09879 0.20343 -0.16952]
[ 0.12329 0.16536 0.13472 -0.24265 -0.01861 0.18241]
[-0.05212 -0.00986 -0.06065 0.09324 -0.46343 0.0128 ]] |
mp-767274 | Li3MnSi2O7 | 13 | 1 | 1 | 149.498912 | Full Formula (Li3 Mn1 Si2 O7)
Reduced Formula: Li3MnSi2O7
abc : 4.665344 5.353437 6.759301
angles: 99.344294 89.148178 64.370128
Sites (13)
# SP a b c
--- ---- -------- -------- --------
0 Li 0.713883 0.577428 0.849081
1 Li 0.837437 0.295515 0.448308
2 Li ... | #generated using pymatgen
data_Li3MnSi2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66534433
_cell_length_b 5.35343697
_cell_length_c 6.75930114
_cell_angle_alpha 99.34430083
_cell_angle_beta 89.14818663
_cell_angle_gamma 64.37012615
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | {u'nsites': 13, u'space_group': 1, u'material_id': u'mp-767274', u'point_group': u'1', u'volume': 149.49891177492714, u'kpoint_density': 2000, u'formula': u'Li3MnSi2O7', u'poscar': u'Li3 Mn1 Si2 O7\n1.0\n-4.665220 -0.008256 -0.032981\n-2.323951 4.822517 -0.043188\n-0.051297 -1.302426 -6.632436\nLi Mn Si O\n3 1 2 7\ndir... | Li3 Mn1 Si2 O7
1.0
-4.665220 -0.008256 -0.032981
-2.323951 4.822517 -0.043188
-0.051297 -1.302426 -6.632436
Li Mn Si O
3 1 2 7
direct
0.713883 0.577428 0.849081 Li
0.837437 0.295515 0.448308 Li
0.284351 0.430321 0.167840 Li
0.000615 0.992914 0.988223 Mn
0.584593 0.844856 0.287547 Si
0.438362 0.158220 0.710672 Si
0.7501... | 0.614441 | -0.21152 | [0.6666700000000001, 0.6666700000000001, 1.0] | [[-0.09515 -0.03136 0.01393 0.00758 -0.00426 -0.09747]
[-0.36425 -0.2256 -0.68912 0.09022 -0.69008 0.03036]
[-0.18851 0.08265 -0.17635 -0.0892 -0.44677 -0.15075]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.