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{
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"results": [
{
"id": "mp-672302",
"created_at": "2022-09-04T14:45:34.986403Z",
"structure_string": "Ga4 Se6\n1.0\n3.556714 7.024014 0.000000\n-3.556714 7.024014 0.000000\n0.000000 7.019545 7.655589\nGa Se\n4 6\ndirect\n0.296413 0.472618 0.417243 Ga\n0.472618 0.296413 0.917243 Ga\n0.980948 0.009823 0.521560 Ga\n0.009823 0.980948 0.021560 Ga\n0.240789 0.934967 0.134559 Se\n0.629855 0.046530 0.167175 Se\n0.934967 0.240789 0.634559 Se\n0.046530 0.629855 0.667175 Se\n0.244435 0.988223 0.729663 Se\n0.988223 0.244435 0.229663 Se\n",
"nsites": 10,
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"elements": [
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"density": 3.267385663526198,
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"volume": 382.5101099959583,
"volume_molar": 23.035297245187444,
"formula_full": "Ga4 Se6",
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"formula_anonymous": "A2B3",
"energy": -37.43085952,
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"spacegroup": 9
},
{
"id": "mp-1079338",
"created_at": "2022-09-04T14:45:35.042331Z",
"structure_string": "Ba2 Br4 O4\n1.0\n3.426484 4.888001 0.000000\n-3.426484 4.888001 0.000000\n0.000000 4.843112 8.359769\nBa Br O\n2 4 4\ndirect\n0.660328 0.339672 0.250000 Ba\n0.339672 0.660328 0.750000 Ba\n0.121995 0.642181 0.136366 Br\n0.357819 0.878005 0.363634 Br\n0.878005 0.357819 0.863634 Br\n0.642181 0.121995 0.636366 Br\n0.150856 0.278747 0.039766 O\n0.721253 0.849144 0.460234 O\n0.849144 0.721253 0.960234 O\n0.278747 0.150856 0.539766 O\n",
"nsites": 10,
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"elements": [
"Ba",
"Br",
"O"
],
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"density": 3.903438219316355,
"density_atomic": 0.03571048371940283,
"volume": 280.0298108134175,
"volume_molar": 16.863789377145704,
"formula_full": "Ba2 Br4 O4",
"formula_reduced": "Ba(BrO)2",
"formula_anonymous": "AB2C2",
"energy": -38.37025288,
"energy_per_atom": -3.8370252880000004,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:10.111000Z",
"spacegroup": 15
},
{
"id": "mp-753257",
"created_at": "2022-09-04T14:45:35.045273Z",
"structure_string": "Li2 Cu2 F8\n1.0\n4.991859 0.000000 0.000000\n0.000000 5.627363 0.000000\n0.000000 2.873298 5.108373\nLi Cu F\n2 2 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.688146 0.853604 0.802651 F\n0.811854 0.853604 0.302651 F\n0.330236 0.674667 0.632569 F\n0.830236 0.325333 0.867431 F\n0.169764 0.674667 0.132569 F\n0.669764 0.325333 0.367431 F\n0.188146 0.146396 0.697349 F\n0.311854 0.146396 0.197349 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.3900757305400395,
"density_atomic": 0.08362408998644133,
"volume": 143.49931941795313,
"volume_molar": 7.201442504159293,
"formula_full": "Li2 Cu2 F8",
"formula_reduced": "LiCuF4",
"formula_anonymous": "ABC4",
"energy": -53.85671844,
"energy_per_atom": -4.48805987,
"energy_above_hull": null,
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"energy_uncorrected": -50.16071844,
"band_gap": 0.8278999999999999,
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"total_magnetization": 0.0002407,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.900000Z",
"spacegroup": 14
},
{
"id": "mp-581712",
"created_at": "2022-09-04T14:45:35.045464Z",
"structure_string": "Ti1 Ni1 Sb1\n1.0\n0.000000 3.087278 3.087278\n3.087278 0.000000 3.087278\n3.087278 3.087278 0.000000\nTi Ni Sb\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ti",
"Ni",
"Sb"
],
"chemical_system": "Ni-Sb-Ti",
"density": 6.442235608528763,
"density_atomic": 0.05097579934651247,
"volume": 58.851455758589225,
"volume_molar": 11.813725016971231,
"formula_full": "Ti1 Ni1 Sb1",
"formula_reduced": "TiNiSb",
"formula_anonymous": "ABC",
"energy": -18.10761938,
"energy_per_atom": -6.035873126666666,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -17.91561938,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:03.677000Z",
"spacegroup": 216
},
{
"id": "mp-778201",
"created_at": "2022-09-04T14:45:35.051341Z",
"structure_string": "Li10 Fe3 Co2 Ni3 O16\n1.0\n-5.897407 0.000000 0.000000\n2.929854 5.127154 0.000000\n-0.009093 -0.054179 -9.667219\nLi Fe Co Ni O\n10 3 2 3 16\ndirect\n0.808837 0.195277 0.551091 Li\n0.402903 0.207581 0.553237 Li\n0.684911 0.356218 0.782716 Li\n0.808976 0.624489 0.550811 Li\n0.190453 0.808824 0.058283 Li\n0.206060 0.414500 0.051333 Li\n0.356908 0.681137 0.282919 Li\n0.620852 0.813736 0.049440 Li\n0.016235 0.022850 0.988332 Li\n0.017220 0.012727 0.480593 Li\n0.183379 0.356320 0.782952 Fe\n0.184427 0.848224 0.785228 Fe\n0.359047 0.184588 0.282917 Fe\n0.350029 0.680806 0.529092 Co\n0.685224 0.350277 0.031058 Co\n0.845670 0.180692 0.286048 Ni\n0.845272 0.671342 0.287468 Ni\n0.675212 0.847635 0.787237 Ni\n0.019861 0.010320 0.180399 O\n0.018505 0.017620 0.674706 O\n0.525082 0.040444 0.151989 O\n0.353611 0.189185 0.906026 O\n0.522523 0.496121 0.154573 O\n0.676981 0.342845 0.403487 O\n0.854150 0.196631 0.911327 O\n0.980675 0.493520 0.156664 O\n0.195775 0.354874 0.410453 O\n0.854178 0.681591 0.914957 O\n0.036592 0.527174 0.654852 O\n0.495877 0.524221 0.656303 O\n0.339782 0.680836 0.904665 O\n0.196751 0.848821 0.409580 O\n0.493818 0.984256 0.655621 O\n0.674106 0.841205 0.416618 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Fe-Li-Ni-O",
"density": 4.470125153412739,
"density_atomic": 0.11631611730381752,
"volume": 292.30686845565907,
"volume_molar": 5.177391491043478,
"formula_full": "Li10 Fe3 Co2 Ni3 O16",
"formula_reduced": "Li10Fe3Co2Ni3O16",
"formula_anonymous": "A2B3C3D10E16",
"energy": -213.02542215,
"energy_per_atom": -6.2654535926470585,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -184.36642215,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0003588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.778000Z",
"spacegroup": 1
},
{
"id": "mp-1204758",
"created_at": "2022-09-04T14:45:35.057917Z",
"structure_string": "Yb4 Mn4 Co30\n1.0\n0.000000 0.000000 -8.150260\n-4.143744 -7.165455 0.000000\n-4.143744 7.165455 0.000000\nYb Mn Co\n4 4 30\ndirect\n0.750000 0.000113 0.999887 Yb\n0.250000 0.999887 0.000113 Yb\n0.250000 0.666719 0.333281 Yb\n0.750000 0.333281 0.666719 Yb\n0.593866 0.666717 0.333283 Mn\n0.406134 0.333283 0.666717 Mn\n0.093866 0.333283 0.666717 Mn\n0.906134 0.666717 0.333283 Mn\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.750000 0.672107 0.045909 Co\n0.750000 0.373638 0.327866 Co\n0.750000 0.953973 0.626060 Co\n0.750000 0.373940 0.046027 Co\n0.750000 0.954091 0.327893 Co\n0.750000 0.672134 0.626362 Co\n0.250000 0.327893 0.954091 Co\n0.250000 0.626362 0.672134 Co\n0.250000 0.046027 0.373940 Co\n0.250000 0.626060 0.953973 Co\n0.250000 0.045909 0.672107 Co\n0.250000 0.327866 0.373638 Co\n0.477860 0.836848 0.673895 Co\n0.477722 0.836796 0.163204 Co\n0.477860 0.326105 0.163152 Co\n0.522140 0.163152 0.326105 Co\n0.522278 0.163204 0.836796 Co\n0.522140 0.673895 0.836848 Co\n0.977860 0.163152 0.326105 Co\n0.977722 0.163204 0.836796 Co\n0.977860 0.673895 0.836848 Co\n0.022140 0.836848 0.673895 Co\n0.022278 0.836796 0.163204 Co\n0.022140 0.326105 0.163152 Co\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Yb",
"Mn",
"Co"
],
"chemical_system": "Co-Mn-Yb",
"density": 9.1945576182986,
"density_atomic": 0.07851370065313255,
"volume": 483.99196170718096,
"volume_molar": 7.670178210813616,
"formula_full": "Yb4 Mn4 Co30",
"formula_reduced": "Yb2Mn2Co15",
"formula_anonymous": "A2B2C15",
"energy": -250.6614561,
"energy_per_atom": -6.596354107894737,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -250.6614561,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 13.0655946,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.551000Z",
"spacegroup": 194
},
{
"id": "mp-1057216",
"created_at": "2022-09-04T14:45:35.067579Z",
"structure_string": "Li1 S1\n1.0\n-1.496248 1.496248 3.741988\n1.496248 -1.496248 3.741988\n1.496248 1.496248 -3.741988\nLi S\n1 1\ndirect\n0.500000 0.500000 0.000000 Li\n0.750000 0.250000 0.500000 S\n",
"nsites": 2,
"nelements": 2,
"elements": [
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"S"
],
"chemical_system": "Li-S",
"density": 1.9329070331284806,
"density_atomic": 0.05968434719538693,
"volume": 33.509623443692156,
"volume_molar": 10.089983459625504,
"formula_full": "Li1 S1",
"formula_reduced": "LiS",
"formula_anonymous": "AB",
"energy": -7.79810934,
"energy_per_atom": -3.89905467,
"energy_above_hull": null,
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"energy_uncorrected": -7.29510934,
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"updated_at": "2021-11-28T01:37:06.997000Z",
"spacegroup": 119
},
{
"id": "mp-569237",
"created_at": "2022-09-04T14:45:34.990665Z",
"structure_string": "Ga12 Bi48 Cl48\n1.0\n9.148307 -15.845332 0.000000\n9.148307 15.845332 0.000000\n0.000000 0.000000 13.493756\nGa Bi Cl\n12 48 48\ndirect\n0.666667 0.333333 0.732174 Ga\n0.333333 0.666667 0.232174 Ga\n0.666667 0.333333 0.199299 Ga\n0.639465 0.694717 0.007642 Ga\n0.360535 0.305283 0.507642 Ga\n0.305283 0.944748 0.007642 Ga\n0.000000 0.000000 0.291421 Ga\n0.000000 0.000000 0.791421 Ga\n0.944748 0.639465 0.507642 Ga\n0.333333 0.666667 0.699299 Ga\n0.694717 0.055252 0.507642 Ga\n0.055252 0.360535 0.007642 Ga\n0.626017 0.769111 0.649398 Bi\n0.632177 0.777377 0.420781 Bi\n0.956678 0.538976 0.910124 Bi\n0.854800 0.632177 0.920781 Bi\n0.769111 0.143094 0.149398 Bi\n0.461024 0.417702 0.910124 Bi\n0.367823 0.222623 0.920781 Bi\n0.336068 0.461038 0.026036 Bi\n0.264255 0.315243 0.872154 Bi\n0.230889 0.856906 0.649398 Bi\n0.272757 0.327052 0.192185 Bi\n0.958087 0.532065 0.139979 Bi\n0.222623 0.854800 0.420781 Bi\n0.124970 0.663932 0.026036 Bi\n0.538962 0.875030 0.026036 Bi\n0.019703 0.201386 0.539066 Bi\n0.143094 0.373983 0.649398 Bi\n0.426021 0.958087 0.639979 Bi\n0.538976 0.582298 0.410124 Bi\n0.054295 0.727243 0.192185 Bi\n0.727243 0.672948 0.692185 Bi\n0.684757 0.949011 0.872154 Bi\n0.582298 0.043322 0.910124 Bi\n0.315243 0.050989 0.372154 Bi\n0.949011 0.264255 0.372154 Bi\n0.818317 0.019703 0.039066 Bi\n0.980297 0.798614 0.039066 Bi\n0.672948 0.945705 0.192185 Bi\n0.041913 0.467935 0.639979 Bi\n0.856906 0.626017 0.149398 Bi\n0.145200 0.367823 0.420781 Bi\n0.573979 0.041913 0.139979 Bi\n0.461038 0.124970 0.526036 Bi\n0.050989 0.735745 0.872154 Bi\n0.875030 0.336068 0.526036 Bi\n0.417702 0.956678 0.410124 Bi\n0.777377 0.145200 0.920781 Bi\n0.467935 0.426021 0.139979 Bi\n0.043322 0.461024 0.410124 Bi\n0.201386 0.181683 0.039066 Bi\n0.945705 0.272757 0.692185 Bi\n0.532065 0.573979 0.639979 Bi\n0.373983 0.230889 0.149398 Bi\n0.798614 0.818317 0.539066 Bi\n0.663932 0.538962 0.526036 Bi\n0.735745 0.684757 0.372154 Bi\n0.327052 0.054295 0.692185 Bi\n0.181683 0.980297 0.539066 Bi\n0.868430 0.543715 0.396239 Cl\n0.072615 0.653300 0.516431 Cl\n0.783944 0.339001 0.253811 Cl\n0.543715 0.675284 0.896239 Cl\n0.660999 0.444943 0.253811 Cl\n0.555938 0.215553 0.786153 Cl\n0.763107 0.800638 0.965652 Cl\n0.784447 0.340385 0.786153 Cl\n0.199362 0.962470 0.965652 Cl\n0.456285 0.324716 0.396239 Cl\n0.116848 0.405313 0.152629 Cl\n0.333333 0.666667 0.069038 Cl\n0.927385 0.346700 0.016431 Cl\n0.659615 0.444062 0.786153 Cl\n0.324716 0.868430 0.896239 Cl\n0.675284 0.131570 0.396239 Cl\n0.037530 0.236893 0.965652 Cl\n0.216056 0.660999 0.753811 Cl\n0.236893 0.199362 0.465652 Cl\n0.419315 0.072615 0.016431 Cl\n0.339001 0.555057 0.753811 Cl\n0.444062 0.784447 0.286153 Cl\n0.123196 0.101432 0.737343 Cl\n0.131570 0.456285 0.896239 Cl\n0.580685 0.927385 0.516431 Cl\n0.555057 0.216056 0.253811 Cl\n0.653300 0.580685 0.016431 Cl\n0.876804 0.898568 0.237343 Cl\n0.978236 0.876804 0.737343 Cl\n0.711535 0.116848 0.652629 Cl\n0.333333 0.666667 0.537939 Cl\n0.800638 0.037530 0.465652 Cl\n0.000000 0.000000 0.955581 Cl\n0.444943 0.783944 0.753811 Cl\n0.000000 0.000000 0.455581 Cl\n0.898568 0.021764 0.737343 Cl\n0.405313 0.288465 0.652629 Cl\n0.346700 0.419315 0.516431 Cl\n0.288465 0.883152 0.152629 Cl\n0.666667 0.333333 0.037939 Cl\n0.021764 0.123196 0.237343 Cl\n0.666667 0.333333 0.569038 Cl\n0.594687 0.711535 0.152629 Cl\n0.962470 0.763107 0.465652 Cl\n0.215553 0.659615 0.286153 Cl\n0.883152 0.594687 0.652629 Cl\n0.340385 0.555938 0.286153 Cl\n0.101432 0.978236 0.237343 Cl\n",
"nsites": 108,
"nelements": 3,
"elements": [
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"Bi",
"Cl"
],
"chemical_system": "Bi-Cl-Ga",
"density": 5.335332121115246,
"density_atomic": 0.02760697573649159,
"volume": 3912.0547296038267,
"volume_molar": 21.813837261572207,
"formula_full": "Ga12 Bi48 Cl48",
"formula_reduced": "Ga(BiCl)4",
"formula_anonymous": "AB4C4",
"energy": -411.42156254,
"energy_per_atom": -3.8094589124074076,
"energy_above_hull": null,
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"energy_uncorrected": -381.94956254,
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"updated_at": "2021-11-28T01:37:07.825000Z",
"spacegroup": 173
},
{
"id": "mp-1079847",
"created_at": "2022-09-04T14:45:35.002277Z",
"structure_string": "Cs2 Fe2 Br6\n1.0\n3.810871 -6.600621 0.000000\n3.810871 6.600621 0.000000\n0.000000 0.000000 6.144093\nCs Fe Br\n2 2 6\ndirect\n0.333333 0.666667 0.250000 Cs\n0.666667 0.333333 0.750000 Cs\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.146458 0.853542 0.750000 Br\n0.146458 0.292916 0.750000 Br\n0.707084 0.853542 0.750000 Br\n0.853542 0.146458 0.250000 Br\n0.853542 0.707084 0.250000 Br\n0.292916 0.146458 0.250000 Br\n",
"nsites": 10,
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"elements": [
"Cs",
"Fe",
"Br"
],
"chemical_system": "Br-Cs-Fe",
"density": 4.603573068632081,
"density_atomic": 0.032352152335508,
"volume": 309.0984456395667,
"volume_molar": 18.61434348338679,
"formula_full": "Cs2 Fe2 Br6",
"formula_reduced": "CsFeBr3",
"formula_anonymous": "ABC3",
"energy": -41.03054775,
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"updated_at": "2021-11-28T01:37:09.948000Z",
"spacegroup": 194
},
{
"id": "mp-866150",
"created_at": "2022-09-04T14:45:35.009425Z",
"structure_string": "Li1 Sm2 Os1\n1.0\n0.000000 3.533757 3.533757\n3.533757 0.000000 3.533757\n3.533757 3.533757 0.000000\nLi Sm Os\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Os\n",
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"elements": [
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"Sm",
"Os"
],
"chemical_system": "Li-Os-Sm",
"density": 9.367923431075928,
"density_atomic": 0.045323135827188846,
"volume": 88.2551466705983,
"volume_molar": 13.287122901119709,
"formula_full": "Li1 Sm2 Os1",
"formula_reduced": "LiSm2Os",
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -23.12939863,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.708000Z",
"spacegroup": 225
},
{
"id": "mp-1106030",
"created_at": "2022-09-04T14:45:35.014143Z",
"structure_string": "Ti6 Mn6 Ge6\n1.0\n0.000000 0.000000 -6.433729\n7.296371 0.000000 0.000000\n-3.648186 -5.538761 3.216865\nTi Mn Ge\n6 6 6\ndirect\n0.893605 0.947643 0.395285 Ti\n0.498319 0.052357 0.604715 Ti\n0.508898 0.521340 0.542680 Ti\n0.966217 0.478660 0.457320 Ti\n0.084845 0.749113 0.998225 Ti\n0.086620 0.250887 0.001775 Ti\n0.262578 0.919103 0.757863 Mn\n0.504715 0.080897 0.242137 Mn\n0.262578 0.338760 0.757863 Mn\n0.504715 0.661240 0.242137 Mn\n0.740342 0.500000 0.000000 Mn\n0.740342 0.000000 0.000000 Mn\n0.171846 0.671758 0.333177 Ge\n0.838669 0.328242 0.666823 Ge\n0.171846 0.161420 0.333177 Ge\n0.838669 0.838580 0.666823 Ge\n0.456245 0.713648 0.927297 Ge\n0.528948 0.286352 0.072703 Ge\n",
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"elements": [
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"Ge"
],
"chemical_system": "Ge-Mn-Ti",
"density": 6.7229387909654434,
"density_atomic": 0.06922934255689474,
"volume": 260.0053580634117,
"volume_molar": 8.69882702562259,
"formula_full": "Ti6 Mn6 Ge6",
"formula_reduced": "TiMnGe",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:37:11.023000Z",
"spacegroup": 46
},
{
"id": "mp-757954",
"created_at": "2022-09-04T14:45:35.046703Z",
"structure_string": "Li4 P4 W2 O16\n1.0\n4.864325 0.000000 0.000000\n0.000000 5.978591 0.000000\n0.000000 0.007153 10.468453\nLi P W O\n4 4 2 16\ndirect\n0.739101 0.565639 0.508158 Li\n0.260899 0.565639 0.008158 Li\n0.272720 0.751473 0.719442 Li\n0.727280 0.751473 0.219442 Li\n0.340850 0.245569 0.596349 P\n0.659150 0.245569 0.096349 P\n0.805851 0.742554 0.906057 P\n0.194149 0.742554 0.406057 P\n0.773112 0.243265 0.776958 W\n0.226888 0.243265 0.276958 W\n0.471536 0.051426 0.676323 O\n0.528464 0.051426 0.176323 O\n0.571939 0.240338 0.955484 O\n0.428061 0.240338 0.455484 O\n0.027261 0.257946 0.610145 O\n0.972739 0.257946 0.110145 O\n0.502986 0.447748 0.660497 O\n0.497014 0.447748 0.160497 O\n0.951896 0.535754 0.831747 O\n0.048104 0.535754 0.331747 O\n0.497210 0.729877 0.890239 O\n0.502790 0.729877 0.390239 O\n0.080054 0.741012 0.541255 O\n0.919946 0.741012 0.041255 O\n0.933814 0.947400 0.827345 O\n0.066186 0.947400 0.327345 O\n",
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"nelements": 4,
"elements": [
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"P",
"W",
"O"
],
"chemical_system": "Li-O-P-W",
"density": 4.22893920216323,
"density_atomic": 0.08540226965459723,
"volume": 304.4415576442518,
"volume_molar": 7.05149966664361,
"formula_full": "Li4 P4 W2 O16",
"formula_reduced": "Li2P2WO8",
"formula_anonymous": "AB2C2D8",
"energy": -200.26142986,
"energy_per_atom": -7.702362686923077,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:07.159000Z",
"spacegroup": 7
}
]
}