HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=111",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=109",
"results": [
{
"id": "mp-667380",
"created_at": "2022-09-04T14:44:00.105525Z",
"structure_string": "Rb12 Nd8 N36 O108\n1.0\n13.918758 0.000000 0.000000\n0.000000 13.918758 0.000000\n0.000000 0.000000 13.918758\nRb Nd N O\n12 8 36 108\ndirect\n0.875000 0.804025 0.554025 Rb\n0.554025 0.875000 0.804025 Rb\n0.304025 0.945975 0.125000 Rb\n0.945975 0.125000 0.304025 Rb\n0.695975 0.445975 0.375000 Rb\n0.125000 0.304025 0.945975 Rb\n0.054025 0.625000 0.195975 Rb\n0.804025 0.554025 0.875000 Rb\n0.195975 0.054025 0.625000 Rb\n0.375000 0.695975 0.445975 Rb\n0.445975 0.375000 0.695975 Rb\n0.625000 0.195975 0.054025 Rb\n0.444398 0.555602 0.055602 Nd\n0.305602 0.305602 0.305602 Nd\n0.555602 0.055602 0.444398 Nd\n0.944398 0.944398 0.944398 Nd\n0.805602 0.194398 0.694398 Nd\n0.694398 0.805602 0.194398 Nd\n0.194398 0.694398 0.805602 Nd\n0.055602 0.444398 0.555602 Nd\n0.732808 0.875000 0.982808 N\n0.075850 0.861357 0.095349 N\n0.361357 0.404651 0.924150 N\n0.325850 0.845349 0.888643 N\n0.345349 0.611357 0.674150 N\n0.875000 0.982808 0.732808 N\n0.674150 0.345349 0.611357 N\n0.625000 0.017192 0.232808 N\n0.638643 0.904651 0.575850 N\n0.482808 0.767192 0.125000 N\n0.138643 0.595349 0.424150 N\n0.017192 0.232808 0.625000 N\n0.845349 0.888643 0.325850 N\n0.375000 0.517192 0.267192 N\n0.125000 0.482808 0.767192 N\n0.174150 0.154651 0.388643 N\n0.904651 0.575850 0.638643 N\n0.404651 0.924150 0.361357 N\n0.924150 0.361357 0.404651 N\n0.982808 0.732808 0.875000 N\n0.654651 0.111357 0.825850 N\n0.517192 0.267192 0.375000 N\n0.095349 0.075850 0.861357 N\n0.767192 0.125000 0.482808 N\n0.611357 0.674150 0.345349 N\n0.888643 0.325850 0.845349 N\n0.232808 0.625000 0.017192 N\n0.575850 0.638643 0.904651 N\n0.154651 0.388643 0.174150 N\n0.388643 0.174150 0.154651 N\n0.825850 0.654651 0.111357 N\n0.267192 0.375000 0.517192 N\n0.595349 0.424150 0.138643 N\n0.861357 0.095349 0.075850 N\n0.424150 0.138643 0.595349 N\n0.111357 0.825850 0.654651 N\n0.842784 0.630027 0.673535 O\n0.423535 0.119973 0.092784 O\n0.925290 0.243506 0.826917 O\n0.453750 0.899854 0.435519 O\n0.245245 0.403818 0.599828 O\n0.006494 0.324710 0.423083 O\n0.130027 0.826465 0.157216 O\n0.150172 0.653818 0.995245 O\n0.849828 0.153818 0.504755 O\n0.375000 0.451627 0.201627 O\n0.064481 0.546250 0.399854 O\n0.953750 0.600146 0.564481 O\n0.173083 0.425290 0.256494 O\n0.592784 0.076465 0.880027 O\n0.326917 0.574710 0.756494 O\n0.403818 0.599828 0.245245 O\n0.074710 0.743506 0.673083 O\n0.092784 0.423535 0.119973 O\n0.495245 0.349828 0.346182 O\n0.399854 0.064481 0.546250 O\n0.576465 0.619973 0.407216 O\n0.673083 0.074710 0.743506 O\n0.796250 0.814481 0.350146 O\n0.425290 0.256494 0.173083 O\n0.814481 0.350146 0.796250 O\n0.493506 0.675290 0.923083 O\n0.423083 0.006494 0.324710 O\n0.548373 0.701627 0.125000 O\n0.099828 0.254755 0.596182 O\n0.175290 0.576917 0.506494 O\n0.400172 0.745245 0.096182 O\n0.576917 0.506494 0.175290 O\n0.650172 0.846182 0.004755 O\n0.625000 0.951627 0.298373 O\n0.564481 0.953750 0.600146 O\n0.869973 0.326465 0.342784 O\n0.153818 0.504755 0.849828 O\n0.875000 0.048373 0.798373 O\n0.380027 0.907216 0.923535 O\n0.506494 0.175290 0.576917 O\n0.369973 0.173535 0.657216 O\n0.600146 0.564481 0.953750 O\n0.899854 0.435519 0.453750 O\n0.157216 0.130027 0.826465 O\n0.630027 0.673535 0.842784 O\n0.407216 0.576465 0.619973 O\n0.993506 0.824710 0.076917 O\n0.675290 0.923083 0.493506 O\n0.619973 0.407216 0.576465 O\n0.349828 0.346182 0.495245 O\n0.048373 0.798373 0.875000 O\n0.076917 0.993506 0.824710 O\n0.907216 0.923535 0.380027 O\n0.824710 0.076917 0.993506 O\n0.703750 0.185519 0.850146 O\n0.935519 0.046250 0.100146 O\n0.826465 0.157216 0.130027 O\n0.599828 0.245245 0.403818 O\n0.701627 0.125000 0.548373 O\n0.342784 0.869973 0.326465 O\n0.203750 0.314481 0.149854 O\n0.185519 0.850146 0.703750 O\n0.649854 0.296250 0.685519 O\n0.451627 0.201627 0.375000 O\n0.119973 0.092784 0.423535 O\n0.756494 0.326917 0.574710 O\n0.995245 0.150172 0.653818 O\n0.296250 0.685519 0.649854 O\n0.004755 0.650172 0.846182 O\n0.504755 0.849828 0.153818 O\n0.346182 0.495245 0.349828 O\n0.546250 0.399854 0.064481 O\n0.798373 0.875000 0.048373 O\n0.125000 0.548373 0.701627 O\n0.903818 0.900172 0.754755 O\n0.923083 0.493506 0.675290 O\n0.900172 0.754755 0.903818 O\n0.850146 0.703750 0.185519 O\n0.657216 0.369973 0.173535 O\n0.350146 0.796250 0.814481 O\n0.743506 0.673083 0.074710 O\n0.201627 0.375000 0.451627 O\n0.826917 0.925290 0.243506 O\n0.173535 0.657216 0.369973 O\n0.149854 0.203750 0.314481 O\n0.673535 0.842784 0.630027 O\n0.298373 0.625000 0.951627 O\n0.435519 0.453750 0.899854 O\n0.596182 0.099828 0.254755 O\n0.880027 0.592784 0.076465 O\n0.745245 0.096182 0.400172 O\n0.314481 0.149854 0.203750 O\n0.923535 0.380027 0.907216 O\n0.685519 0.649854 0.296250 O\n0.243506 0.826917 0.925290 O\n0.951627 0.298373 0.625000 O\n0.754755 0.903818 0.900172 O\n0.574710 0.756494 0.326917 O\n0.653818 0.995245 0.150172 O\n0.254755 0.596182 0.099828 O\n0.096182 0.400172 0.745245 O\n0.324710 0.423083 0.006494 O\n0.256494 0.173083 0.425290 O\n0.046250 0.100146 0.935519 O\n0.326465 0.342784 0.869973 O\n0.846182 0.004755 0.650172 O\n0.076465 0.880027 0.592784 O\n0.100146 0.935519 0.046250 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"Rb",
"Nd",
"N",
"O"
],
"chemical_system": "N-Nd-O-Rb",
"density": 2.7167906709607785,
"density_atomic": 0.060819437064497654,
"volume": 2696.506378809157,
"volume_molar": 9.901671325260137,
"formula_full": "Rb12 Nd8 N36 O108",
"formula_reduced": "Rb3Nd2(NO3)9",
"formula_anonymous": "A2B3C9D27",
"energy": -1125.56552327,
"energy_per_atom": -6.863204410182927,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1051.36952327,
"band_gap": 3.3452,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025538,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.444000Z",
"spacegroup": 212
},
{
"id": "mp-1210109",
"created_at": "2022-09-04T14:44:00.208750Z",
"structure_string": "Nd4 Br8\n1.0\n4.062109 0.000000 0.000000\n0.000000 6.922638 0.000000\n0.000000 0.000000 16.292764\nNd Br\n4 8\ndirect\n0.250000 0.740786 0.999496 Nd\n0.750000 0.259214 0.000504 Nd\n0.750000 0.759214 0.499496 Nd\n0.250000 0.240786 0.500504 Nd\n0.250000 0.584244 0.612831 Br\n0.750000 0.415756 0.387169 Br\n0.750000 0.915756 0.112831 Br\n0.250000 0.084244 0.887169 Br\n0.250000 0.412977 0.118247 Br\n0.750000 0.587023 0.881753 Br\n0.750000 0.087023 0.618247 Br\n0.250000 0.912977 0.381753 Br\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Nd",
"Br"
],
"chemical_system": "Br-Nd",
"density": 4.407944674686095,
"density_atomic": 0.026191675680735625,
"volume": 458.16083500248067,
"volume_molar": 22.992575325867275,
"formula_full": "Nd4 Br8",
"formula_reduced": "NdBr2",
"formula_anonymous": "AB2",
"energy": -56.56899675999999,
"energy_per_atom": -4.714083063333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.29699676,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011612,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.413000Z",
"spacegroup": 62
},
{
"id": "mp-23212",
"created_at": "2022-09-04T14:43:58.859804Z",
"structure_string": "Cu8 Br8\n1.0\n6.931632 0.000000 0.000000\n0.000000 6.931632 0.000000\n0.000000 0.000000 6.931632\nCu Br\n8 8\ndirect\n0.628779 0.628779 0.628779 Cu\n0.871221 0.371221 0.128779 Cu\n0.128779 0.871221 0.371221 Cu\n0.371221 0.128779 0.871221 Cu\n0.371221 0.371221 0.371221 Cu\n0.128779 0.628779 0.871221 Cu\n0.871221 0.128779 0.628779 Cu\n0.628779 0.871221 0.128779 Cu\n0.154883 0.154883 0.154883 Br\n0.345117 0.845117 0.654883 Br\n0.654883 0.345117 0.845117 Br\n0.845117 0.654883 0.345117 Br\n0.845117 0.845117 0.845117 Br\n0.654883 0.154883 0.345117 Br\n0.345117 0.654883 0.154883 Br\n0.154883 0.345117 0.654883 Br\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Cu",
"Br"
],
"chemical_system": "Br-Cu",
"density": 5.721806188333516,
"density_atomic": 0.04804116037572853,
"volume": 333.0477422873316,
"volume_molar": 12.53537739909072,
"formula_full": "Cu8 Br8",
"formula_reduced": "CuBr",
"formula_anonymous": "AB",
"energy": -53.18710016,
"energy_per_atom": -3.32419376,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.91510016,
"band_gap": 0.1702000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.228000Z",
"spacegroup": 205
},
{
"id": "mp-554238",
"created_at": "2022-09-04T14:43:58.863076Z",
"structure_string": "Cu2 Bi2 S2 Cl4\n1.0\n2.029829 -6.514279 0.000000\n2.029829 6.514279 0.000000\n0.000000 0.000000 8.484032\nCu Bi S Cl\n2 2 2 4\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.297678 0.702322 0.250000 Bi\n0.702322 0.297678 0.750000 Bi\n0.063191 0.936809 0.750000 S\n0.936809 0.063191 0.250000 S\n0.648425 0.351575 0.063013 Cl\n0.648425 0.351575 0.436987 Cl\n0.351575 0.648425 0.936987 Cl\n0.351575 0.648425 0.563013 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cu",
"Bi",
"S",
"Cl"
],
"chemical_system": "Bi-Cl-Cu-S",
"density": 5.558120087502725,
"density_atomic": 0.04456992450479291,
"volume": 224.36654562707707,
"volume_molar": 13.511669196012207,
"formula_full": "Cu2 Bi2 S2 Cl4",
"formula_reduced": "CuBiSCl2",
"formula_anonymous": "ABCD2",
"energy": -40.79891331,
"energy_per_atom": -4.079891331000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.33691331,
"band_gap": 0.2919,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.092000Z",
"spacegroup": 63
},
{
"id": "mp-1215133",
"created_at": "2022-09-04T14:43:58.864557Z",
"structure_string": "Ba20 Ga4 Ru8 O44\n1.0\n5.917700 0.000000 0.000000\n0.000000 11.232891 0.000000\n0.000000 0.000000 19.026701\nBa Ga Ru O\n20 4 8 44\ndirect\n0.250000 0.606710 0.526545 Ba\n0.750000 0.393290 0.473455 Ba\n0.750000 0.106710 0.973455 Ba\n0.250000 0.893290 0.026545 Ba\n0.250000 0.808616 0.362005 Ba\n0.750000 0.191384 0.637995 Ba\n0.750000 0.308616 0.137995 Ba\n0.250000 0.691384 0.862005 Ba\n0.250000 0.131309 0.249953 Ba\n0.750000 0.868691 0.750047 Ba\n0.750000 0.631309 0.250047 Ba\n0.250000 0.368691 0.749953 Ba\n0.250000 0.452540 0.330720 Ba\n0.750000 0.547460 0.669280 Ba\n0.750000 0.952540 0.169280 Ba\n0.250000 0.047460 0.830720 Ba\n0.250000 0.528785 0.067585 Ba\n0.750000 0.471215 0.932415 Ba\n0.750000 0.028785 0.432415 Ba\n0.250000 0.971215 0.567585 Ba\n0.250000 0.761655 0.188403 Ga\n0.750000 0.238345 0.811597 Ga\n0.750000 0.261655 0.311597 Ga\n0.250000 0.738345 0.688403 Ga\n0.250000 0.204546 0.440858 Ru\n0.750000 0.795454 0.559142 Ru\n0.750000 0.704546 0.059142 Ru\n0.250000 0.295454 0.940858 Ru\n0.250000 0.209322 0.064235 Ru\n0.750000 0.790678 0.935765 Ru\n0.750000 0.709322 0.435765 Ru\n0.250000 0.290678 0.564235 Ru\n0.250000 0.042931 0.410324 O\n0.750000 0.957069 0.589676 O\n0.750000 0.542931 0.089676 O\n0.250000 0.457069 0.910324 O\n0.250000 0.308204 0.148851 O\n0.750000 0.691796 0.851149 O\n0.750000 0.808204 0.351149 O\n0.250000 0.191796 0.648851 O\n0.250000 0.638595 0.251496 O\n0.750000 0.361405 0.748504 O\n0.750000 0.138595 0.248504 O\n0.250000 0.861405 0.751496 O\n0.016006 0.106007 0.098659 O\n0.983994 0.893993 0.901341 O\n0.983994 0.606007 0.401341 O\n0.516006 0.893993 0.901341 O\n0.016006 0.393993 0.598659 O\n0.483994 0.106007 0.098659 O\n0.483994 0.393993 0.598659 O\n0.516006 0.606007 0.401341 O\n0.014427 0.324419 0.017165 O\n0.985573 0.675581 0.982835 O\n0.985573 0.824419 0.482835 O\n0.514427 0.675581 0.982835 O\n0.014427 0.175581 0.517165 O\n0.485573 0.324419 0.017165 O\n0.485573 0.175581 0.517165 O\n0.514427 0.824419 0.482835 O\n0.250000 0.382846 0.469788 O\n0.750000 0.617154 0.530212 O\n0.750000 0.882846 0.030212 O\n0.250000 0.117154 0.969788 O\n0.250000 0.910062 0.229350 O\n0.750000 0.089938 0.770650 O\n0.750000 0.410062 0.270650 O\n0.250000 0.589938 0.729350 O\n0.490984 0.247604 0.367359 O\n0.509016 0.752396 0.632641 O\n0.509016 0.747604 0.132641 O\n0.990984 0.752396 0.632641 O\n0.490984 0.252396 0.867359 O\n0.009016 0.247604 0.367359 O\n0.009016 0.252396 0.867359 O\n0.990984 0.747604 0.132641 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Ba",
"Ga",
"Ru",
"O"
],
"chemical_system": "Ba-Ga-O-Ru",
"density": 5.9580249031829515,
"density_atomic": 0.06009047120040728,
"volume": 1264.7595946873669,
"volume_molar": 10.021789877326146,
"formula_full": "Ba20 Ga4 Ru8 O44",
"formula_reduced": "Ba5GaRu2O11",
"formula_anonymous": "AB2C5D11",
"energy": -530.80715919,
"energy_per_atom": -6.98430472618421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -500.57915919,
"band_gap": 0.0642,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0027963,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.658000Z",
"spacegroup": 62
},
{
"id": "mp-1028679",
"created_at": "2022-09-04T14:43:58.879553Z",
"structure_string": "Te4 W4 Se2 S2\n1.0\n1.699083 -2.942899 0.000000\n1.699083 2.942899 0.000000\n0.000000 0.000000 38.847261\nTe W Se S\n4 4 2 2\ndirect\n0.000000 0.000000 0.330263 Te\n0.000000 0.000000 0.706019 Te\n0.000000 0.000000 0.233302 Te\n0.000000 0.000000 0.609059 Te\n0.000000 0.000000 0.093936 W\n0.000000 0.000000 0.469660 W\n0.333333 0.666667 0.281794 W\n0.333333 0.666667 0.657552 W\n0.333333 0.666667 0.427054 Se\n0.333333 0.666667 0.512252 Se\n0.333333 0.666667 0.055122 S\n0.333333 0.666667 0.132736 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"W",
"Se",
"S"
],
"chemical_system": "S-Se-Te-W",
"density": 6.273914392757751,
"density_atomic": 0.030888789913490623,
"volume": 388.4904534495546,
"volume_molar": 19.49620162157871,
"formula_full": "Te4 W4 Se2 S2",
"formula_reduced": "Te2W2SeS",
"formula_anonymous": "ABC2D2",
"energy": -87.19244683000001,
"energy_per_atom": -7.266037235833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.55444683,
"band_gap": 0.028,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.46e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.223000Z",
"spacegroup": 156
},
{
"id": "mp-1181105",
"created_at": "2022-09-04T14:43:58.882207Z",
"structure_string": "Hg4 N4 O16\n1.0\n8.455801 0.000000 0.000000\n0.000000 6.682321 0.000000\n0.000000 4.978734 7.923518\nHg N O\n4 4 16\ndirect\n0.539162 0.179068 0.606156 Hg\n0.960838 0.179068 0.106156 Hg\n0.460838 0.820932 0.393844 Hg\n0.039162 0.820932 0.893844 Hg\n0.554403 0.780066 0.947485 N\n0.945597 0.780066 0.447485 N\n0.445597 0.219934 0.052515 N\n0.054403 0.219934 0.552515 N\n0.554849 0.547239 0.605833 O\n0.945151 0.547239 0.105833 O\n0.445151 0.452761 0.394167 O\n0.054849 0.452761 0.894167 O\n0.419329 0.862683 0.932781 O\n0.080671 0.862683 0.432781 O\n0.580671 0.137317 0.067219 O\n0.919329 0.137317 0.567219 O\n0.611718 0.611747 0.076792 O\n0.888282 0.611747 0.576792 O\n0.388282 0.388253 0.923208 O\n0.111718 0.388253 0.423208 O\n0.649904 0.883039 0.810111 O\n0.850096 0.883039 0.310111 O\n0.350096 0.116961 0.189889 O\n0.149904 0.116961 0.689889 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Hg",
"N",
"O"
],
"chemical_system": "Hg-N-O",
"density": 4.133150112202164,
"density_atomic": 0.0536057164841337,
"volume": 447.71344502229636,
"volume_molar": 11.23413910861996,
"formula_full": "Hg4 N4 O16",
"formula_reduced": "HgNO4",
"formula_anonymous": "ABC4",
"energy": -125.71707794000002,
"energy_per_atom": -5.238211580833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.72507794,
"band_gap": 0.0014999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0012608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.418000Z",
"spacegroup": 14
},
{
"id": "mp-1078259",
"created_at": "2022-09-04T14:43:58.882832Z",
"structure_string": "Ga2 B2 O6\n1.0\n4.988873 -2.310325 0.000000\n4.988873 2.310325 0.000000\n3.918973 0.000000 3.855919\nGa B O\n2 2 6\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 B\n0.750000 0.750000 0.750000 B\n0.950357 0.549643 0.250000 O\n0.250000 0.950357 0.549643 O\n0.549643 0.250000 0.950357 O\n0.750000 0.049643 0.450357 O\n0.450357 0.750000 0.049643 O\n0.049643 0.450357 0.750000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ga",
"B",
"O"
],
"chemical_system": "B-Ga-O",
"density": 4.802392038016269,
"density_atomic": 0.11250364051821883,
"volume": 88.88601252312898,
"volume_molar": 5.352840790094056,
"formula_full": "Ga2 B2 O6",
"formula_reduced": "GaBO3",
"formula_anonymous": "ABC3",
"energy": -74.40028688,
"energy_per_atom": -7.440028688,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.27828688,
"band_gap": 3.8639,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.5e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.593000Z",
"spacegroup": 167
},
{
"id": "mp-1214842",
"created_at": "2022-09-04T14:43:58.893246Z",
"structure_string": "Al8 Cr4 Si3\n1.0\n4.902946 0.026614 0.560654\n0.825706 4.856779 1.487205\n0.088059 0.059504 8.898848\nAl Cr Si\n8 4 3\ndirect\n0.054673 0.147583 0.180626 Al\n0.945327 0.852417 0.819374 Al\n0.580088 0.041490 0.122950 Al\n0.419912 0.958510 0.877050 Al\n0.176606 0.645232 0.135600 Al\n0.823394 0.354768 0.864400 Al\n0.495242 0.225915 0.371288 Al\n0.504758 0.774085 0.628712 Al\n0.323554 0.739340 0.376356 Cr\n0.676446 0.260660 0.623644 Cr\n0.703210 0.549203 0.100545 Cr\n0.296790 0.450797 0.899455 Cr\n0.000000 0.000000 0.500000 Si\n0.161415 0.413942 0.625830 Si\n0.838585 0.586058 0.374170 Si\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Al",
"Cr",
"Si"
],
"chemical_system": "Al-Cr-Si",
"density": 3.9973715061377355,
"density_atomic": 0.07106786748384601,
"volume": 211.06585199576384,
"volume_molar": 8.473788468985445,
"formula_full": "Al8 Cr4 Si3",
"formula_reduced": "Al8Cr4Si3",
"formula_anonymous": "A3B4C8",
"energy": -86.85294185000001,
"energy_per_atom": -5.790196123333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.06594185,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9989945,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.414000Z",
"spacegroup": 2
},
{
"id": "mp-766967",
"created_at": "2022-09-04T14:43:58.895675Z",
"structure_string": "Li4 Mn6 Si12 O32\n1.0\n7.077739 0.000000 0.000000\n1.434182 9.756444 0.000000\n3.478173 1.502021 9.631921\nLi Mn Si O\n4 6 12 32\ndirect\n0.907620 0.885460 0.467459 Li\n0.829986 0.584165 0.818828 Li\n0.170014 0.415835 0.181172 Li\n0.092380 0.114540 0.532541 Li\n0.421683 0.859381 0.472790 Mn\n0.844216 0.883568 0.115111 Mn\n0.349010 0.874865 0.111322 Mn\n0.650990 0.125135 0.888678 Mn\n0.155784 0.116432 0.884889 Mn\n0.578317 0.140619 0.527210 Mn\n0.987902 0.863773 0.763726 Si\n0.548661 0.866129 0.767774 Si\n0.217687 0.680791 0.937779 Si\n0.257062 0.606557 0.355875 Si\n0.649421 0.594845 0.135144 Si\n0.805957 0.603141 0.374542 Si\n0.194043 0.396859 0.625458 Si\n0.350579 0.405155 0.864856 Si\n0.742938 0.393443 0.644125 Si\n0.782313 0.319209 0.062221 Si\n0.451339 0.133871 0.232226 Si\n0.012098 0.136227 0.236274 Si\n0.939564 0.979585 0.867953 O\n0.451067 0.978560 0.875199 O\n0.119589 0.916239 0.605468 O\n0.548891 0.927246 0.611592 O\n0.783415 0.806951 0.755589 O\n0.069891 0.713376 0.840400 O\n0.263454 0.770305 0.355726 O\n0.438614 0.721871 0.832898 O\n0.650064 0.757152 0.074787 O\n0.736494 0.766810 0.376320 O\n0.136476 0.761160 0.069812 O\n0.245980 0.509028 0.984672 O\n0.221514 0.451606 0.757284 O\n0.048289 0.559848 0.348210 O\n0.416548 0.554250 0.212663 O\n0.307820 0.502515 0.486102 O\n0.692180 0.497485 0.513898 O\n0.583452 0.445750 0.787337 O\n0.951711 0.440152 0.651790 O\n0.778486 0.548394 0.242716 O\n0.754020 0.490972 0.015328 O\n0.863524 0.238840 0.930188 O\n0.263506 0.233190 0.623680 O\n0.349936 0.242848 0.925213 O\n0.561386 0.278129 0.167102 O\n0.736546 0.229695 0.644274 O\n0.930109 0.286624 0.159600 O\n0.216585 0.193049 0.244411 O\n0.451109 0.072754 0.388408 O\n0.880411 0.083761 0.394532 O\n0.548933 0.021440 0.124801 O\n0.060436 0.020415 0.132047 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.0119036840938125,
"density_atomic": 0.08118854312130373,
"volume": 665.1184751439455,
"volume_molar": 7.417476072950744,
"formula_full": "Li4 Mn6 Si12 O32",
"formula_reduced": "Li2Mn3(Si3O8)2",
"formula_anonymous": "A2B3C6D16",
"energy": -441.3888646,
"energy_per_atom": -8.173867862962963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -409.3968646,
"band_gap": 2.8647,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0012317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.799000Z",
"spacegroup": 2
},
{
"id": "mp-649327",
"created_at": "2022-09-04T14:43:58.917574Z",
"structure_string": "Mo24 Pb4 Br56\n1.0\n13.871940 0.000000 0.000000\n0.000000 13.871940 0.000000\n0.000000 0.000000 13.871940\nMo Pb Br\n24 4 56\ndirect\n0.877888 0.277375 0.215212 Mo\n0.777375 0.715212 0.622112 Mo\n0.784788 0.877888 0.722625 Mo\n0.122112 0.722625 0.215212 Mo\n0.722625 0.215212 0.122112 Mo\n0.784788 0.122112 0.277375 Mo\n0.377888 0.222625 0.715212 Mo\n0.377888 0.777375 0.284788 Mo\n0.215212 0.122112 0.722625 Mo\n0.284788 0.377888 0.777375 Mo\n0.877888 0.722625 0.784788 Mo\n0.777375 0.284788 0.377888 Mo\n0.622112 0.222625 0.284788 Mo\n0.722625 0.784788 0.877888 Mo\n0.284788 0.622112 0.222625 Mo\n0.715212 0.622112 0.777375 Mo\n0.277375 0.215212 0.877888 Mo\n0.222625 0.284788 0.622112 Mo\n0.715212 0.377888 0.222625 Mo\n0.122112 0.277375 0.784788 Mo\n0.277375 0.784788 0.122112 Mo\n0.222625 0.715212 0.377888 Mo\n0.215212 0.877888 0.277375 Mo\n0.622112 0.777375 0.715212 Mo\n0.750000 0.750000 0.250000 Pb\n0.250000 0.250000 0.250000 Pb\n0.250000 0.750000 0.750000 Pb\n0.750000 0.250000 0.750000 Pb\n0.383724 0.383724 0.616276 Br\n0.130889 0.562920 0.314144 Br\n0.557020 0.178912 0.661720 Br\n0.821088 0.661720 0.442980 Br\n0.178912 0.338280 0.442980 Br\n0.814144 0.369111 0.062920 Br\n0.321088 0.838280 0.942980 Br\n0.630889 0.937080 0.814144 Br\n0.062920 0.185856 0.630889 Br\n0.321088 0.161720 0.057020 Br\n0.116276 0.883724 0.116276 Br\n0.116276 0.116276 0.883724 Br\n0.821088 0.338280 0.557020 Br\n0.869111 0.562920 0.685856 Br\n0.057020 0.321088 0.161720 Br\n0.178912 0.661720 0.557020 Br\n0.616276 0.383724 0.383724 Br\n0.562920 0.314144 0.130889 Br\n0.685856 0.130889 0.437080 Br\n0.369111 0.937080 0.185856 Br\n0.442980 0.821088 0.661720 Br\n0.557020 0.821088 0.338280 Br\n0.883724 0.883724 0.883724 Br\n0.057020 0.678912 0.838280 Br\n0.314144 0.869111 0.437080 Br\n0.937080 0.185856 0.369111 Br\n0.383724 0.616276 0.383724 Br\n0.437080 0.685856 0.130889 Br\n0.937080 0.814144 0.630889 Br\n0.678912 0.838280 0.057020 Br\n0.838280 0.057020 0.678912 Br\n0.062920 0.814144 0.369111 Br\n0.185856 0.630889 0.062920 Br\n0.942980 0.321088 0.838280 Br\n0.130889 0.437080 0.685856 Br\n0.369111 0.062920 0.814144 Br\n0.942980 0.678912 0.161720 Br\n0.661720 0.557020 0.178912 Br\n0.869111 0.437080 0.314144 Br\n0.883724 0.116276 0.116276 Br\n0.338280 0.557020 0.821088 Br\n0.814144 0.630889 0.937080 Br\n0.338280 0.442980 0.178912 Br\n0.678912 0.161720 0.942980 Br\n0.661720 0.442980 0.821088 Br\n0.562920 0.685856 0.869111 Br\n0.185856 0.369111 0.937080 Br\n0.437080 0.314144 0.869111 Br\n0.161720 0.057020 0.321088 Br\n0.685856 0.869111 0.562920 Br\n0.616276 0.616276 0.616276 Br\n0.314144 0.130889 0.562920 Br\n0.630889 0.062920 0.185856 Br\n0.838280 0.942980 0.321088 Br\n0.442980 0.178912 0.338280 Br\n0.161720 0.942980 0.678912 Br\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Mo",
"Pb",
"Br"
],
"chemical_system": "Br-Mo-Pb",
"density": 4.731435236510219,
"density_atomic": 0.031467894174883236,
"volume": 2669.3873931686976,
"volume_molar": 19.137412648370667,
"formula_full": "Mo24 Pb4 Br56",
"formula_reduced": "Mo6PbBr14",
"formula_anonymous": "AB6C14",
"energy": -458.55844208,
"energy_per_atom": -5.459029072380953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -428.6544420800001,
"band_gap": 2.2911,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0348115,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.218000Z",
"spacegroup": 201
},
{
"id": "mp-706979",
"created_at": "2022-09-04T14:43:58.920234Z",
"structure_string": "P4 H24 N12 O4\n1.0\n8.919698 0.000000 0.000000\n0.000000 5.448314 0.000000\n0.000000 0.664179 8.539453\nP H N O\n4 24 12 4\ndirect\n0.525533 0.333894 0.251617 P\n0.025533 0.166106 0.748383 P\n0.474467 0.666106 0.748383 P\n0.974467 0.833894 0.251617 P\n0.733849 0.431108 0.105535 H\n0.233849 0.068892 0.894465 H\n0.266151 0.568892 0.894465 H\n0.766151 0.931108 0.105535 H\n0.603473 0.298760 0.997469 H\n0.103473 0.201240 0.002531 H\n0.396527 0.701240 0.002531 H\n0.896527 0.798760 0.997469 H\n0.708939 0.139674 0.401400 H\n0.208939 0.360326 0.598600 H\n0.291061 0.860326 0.598600 H\n0.791061 0.639674 0.401400 H\n0.604259 0.322995 0.511225 H\n0.104259 0.177005 0.488775 H\n0.395741 0.677005 0.488775 H\n0.895741 0.822995 0.511225 H\n0.295771 0.132725 0.254015 H\n0.795771 0.367275 0.745985 H\n0.704229 0.867275 0.745985 H\n0.204229 0.632725 0.254015 H\n0.440582 0.931739 0.233427 H\n0.940582 0.568261 0.766573 H\n0.559418 0.068261 0.766573 H\n0.059418 0.431739 0.233427 H\n0.647208 0.307336 0.107049 N\n0.147208 0.192664 0.892951 N\n0.352792 0.692664 0.892951 N\n0.852792 0.807336 0.107049 N\n0.644872 0.296274 0.401575 N\n0.144872 0.203726 0.598425 N\n0.355128 0.703726 0.598425 N\n0.855128 0.796274 0.401575 N\n0.405943 0.111447 0.224369 N\n0.905943 0.388553 0.775631 N\n0.594057 0.888553 0.775631 N\n0.094057 0.611447 0.224369 N\n0.438564 0.570161 0.263296 O\n0.938564 0.929839 0.736704 O\n0.561436 0.429839 0.736704 O\n0.061436 0.070161 0.263296 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-P",
"density": 1.5211684387230016,
"density_atomic": 0.10602550370268579,
"volume": 414.99449154595635,
"volume_molar": 5.6798982788963155,
"formula_full": "P4 H24 N12 O4",
"formula_reduced": "PH6N3O",
"formula_anonymous": "ABC3D6",
"energy": -257.19641464,
"energy_per_atom": -5.84537306,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.11641464,
"band_gap": 4.6727,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003563,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.421000Z",
"spacegroup": 14
}
]
}