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=created_at&page=11573",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=11571",
"results": [
{
"id": "mp-1041468",
"created_at": "2022-09-04T14:48:08.820724Z",
"structure_string": "Zn2 Cr6 P6 O26\n1.0\n6.316958 0.000000 0.000000\n0.000000 7.516543 0.000000\n0.000000 1.846000 9.993792\nZn Cr P O\n2 6 6 26\ndirect\n0.750000 0.371087 0.179656 Zn\n0.250000 0.628913 0.820344 Zn\n0.250000 0.640531 0.201258 Cr\n0.750000 0.359469 0.798742 Cr\n0.250000 0.226900 0.436506 Cr\n0.500000 0.000000 0.000000 Cr\n0.750000 0.773100 0.563494 Cr\n0.000000 0.000000 0.000000 Cr\n0.250000 0.787928 0.491168 P\n0.750000 0.212072 0.508832 P\n0.250000 0.266526 0.763825 P\n0.750000 0.733474 0.236175 P\n0.750000 0.683134 0.889209 P\n0.250000 0.316866 0.110791 P\n0.750000 0.636361 0.746478 O\n0.560216 0.251259 0.410098 O\n0.250000 0.207874 0.629806 O\n0.541614 0.786587 0.903535 O\n0.750000 0.344166 0.608085 O\n0.750000 0.119973 0.901268 O\n0.250000 0.655834 0.391915 O\n0.041614 0.213413 0.096465 O\n0.250000 0.981702 0.408666 O\n0.750000 0.018298 0.591334 O\n0.063214 0.389538 0.789470 O\n0.250000 0.880027 0.098732 O\n0.563214 0.610462 0.210530 O\n0.750000 0.487389 0.973182 O\n0.750000 0.792126 0.370194 O\n0.458386 0.213413 0.096465 O\n0.939784 0.251259 0.410098 O\n0.439784 0.748741 0.589902 O\n0.436786 0.389538 0.789470 O\n0.250000 0.363639 0.253522 O\n0.750000 0.909083 0.124922 O\n0.250000 0.090917 0.875078 O\n0.936786 0.610462 0.210530 O\n0.958386 0.786587 0.903535 O\n0.060216 0.748741 0.589902 O\n0.250000 0.512611 0.026818 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Zn",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P-Zn",
"density": 3.6555408846882145,
"density_atomic": 0.08429533664324898,
"volume": 474.52209805254404,
"volume_molar": 7.144097170507355,
"formula_full": "Zn2 Cr6 P6 O26",
"formula_reduced": "ZnCr3P3O13",
"formula_anonymous": "AB3C3D13",
"energy": -319.78074435,
"energy_per_atom": -7.994518608750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.92474435,
"band_gap": 1.2613,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 17.9995678,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.022000Z",
"spacegroup": 11
},
{
"id": "mp-505177",
"created_at": "2022-09-04T14:48:08.821148Z",
"structure_string": "Ti4 In8 O20\n1.0\n3.536449 0.000000 0.000000\n0.000000 7.382413 0.000000\n0.000000 0.000000 15.160670\nTi In O\n4 8 20\ndirect\n0.750000 0.392219 0.078030 Ti\n0.250000 0.607781 0.921970 Ti\n0.750000 0.892219 0.421970 Ti\n0.250000 0.107781 0.578030 Ti\n0.750000 0.401371 0.416501 In\n0.250000 0.598629 0.583499 In\n0.750000 0.901371 0.083499 In\n0.250000 0.098629 0.916501 In\n0.250000 0.175347 0.260756 In\n0.750000 0.824653 0.739244 In\n0.250000 0.675347 0.239244 In\n0.750000 0.324653 0.760756 In\n0.750000 0.263402 0.180491 O\n0.250000 0.736598 0.819509 O\n0.750000 0.763402 0.319509 O\n0.250000 0.236598 0.680491 O\n0.750000 0.154554 0.004870 O\n0.250000 0.845446 0.995130 O\n0.750000 0.654554 0.495130 O\n0.250000 0.345446 0.504870 O\n0.750000 0.130970 0.351377 O\n0.250000 0.869030 0.648623 O\n0.750000 0.630970 0.148623 O\n0.250000 0.369030 0.851377 O\n0.250000 0.442354 0.324498 O\n0.750000 0.557646 0.675502 O\n0.250000 0.942354 0.175502 O\n0.750000 0.057646 0.824498 O\n0.250000 0.428959 0.046522 O\n0.750000 0.571041 0.953478 O\n0.250000 0.928959 0.453478 O\n0.750000 0.071041 0.546522 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ti",
"In",
"O"
],
"chemical_system": "In-O-Ti",
"density": 5.99930585103207,
"density_atomic": 0.08084736069301708,
"volume": 395.8076024461228,
"volume_molar": 7.4487784244021,
"formula_full": "Ti4 In8 O20",
"formula_reduced": "TiIn2O5",
"formula_anonymous": "AB2C5",
"energy": -234.15415177,
"energy_per_atom": -7.3173172428125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.41415177,
"band_gap": 1.9707,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023138,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.383000Z",
"spacegroup": 62
},
{
"id": "mp-677516",
"created_at": "2022-09-04T14:48:08.822660Z",
"structure_string": "Rb5 N1 O5\n1.0\n20.262816 0.000000 0.000000\n0.000000 4.272703 0.000000\n0.000000 1.111926 5.372535\nRb N O\n5 1 5\ndirect\n0.221138 0.024778 0.019812 Rb\n0.000000 0.999295 0.998252 Rb\n0.778862 0.024778 0.019812 Rb\n0.392123 0.058861 0.079973 Rb\n0.607877 0.058861 0.079973 Rb\n0.500000 0.750312 0.669803 N\n0.500000 0.086745 0.601047 O\n0.500000 0.671114 0.899092 O\n0.500000 0.199839 0.345705 O\n0.711362 0.510209 0.092766 O\n0.288638 0.510209 0.092766 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Rb",
"N",
"O"
],
"chemical_system": "N-O-Rb",
"density": 1.8611896743509624,
"density_atomic": 0.02364889893780188,
"volume": 465.1379342831438,
"volume_molar": 25.464782846079288,
"formula_full": "Rb5 N1 O5",
"formula_reduced": "Rb5NO5",
"formula_anonymous": "AB5C5",
"energy": -43.94860599,
"energy_per_atom": -3.995327817272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.14360599,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.005717,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.002000Z",
"spacegroup": 6
},
{
"id": "mp-866289",
"created_at": "2022-09-04T14:48:08.826276Z",
"structure_string": "Ac2 Zn1 Si1\n1.0\n0.000000 3.870578 3.870578\n3.870578 0.000000 3.870578\n3.870578 3.870578 0.000000\nAc Zn Si\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Si\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ac",
"Zn",
"Si"
],
"chemical_system": "Ac-Si-Zn",
"density": 7.839193618600199,
"density_atomic": 0.03449074095350253,
"volume": 115.97315364701669,
"volume_molar": 17.460166391086045,
"formula_full": "Ac2 Zn1 Si1",
"formula_reduced": "Ac2ZnSi",
"formula_anonymous": "ABC2",
"energy": -16.08262298,
"energy_per_atom": -4.020655745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.15362298,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010448,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.264000Z",
"spacegroup": 225
},
{
"id": "mp-859784",
"created_at": "2022-09-04T14:48:08.833795Z",
"structure_string": "Li4 V8 O12 F4\n1.0\n5.969298 0.000000 0.000000\n0.000000 6.147695 0.000000\n0.000000 0.000000 8.685516\nLi V O F\n4 8 12 4\ndirect\n0.021706 0.750000 0.642828 Li\n0.521706 0.750000 0.857172 Li\n0.478294 0.250000 0.142828 Li\n0.978294 0.250000 0.357172 Li\n0.743374 0.250000 0.740496 V\n0.243374 0.250000 0.759504 V\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.756626 0.750000 0.240496 V\n0.256626 0.750000 0.259504 V\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.491635 0.470530 0.731128 O\n0.491635 0.029470 0.731128 O\n0.991635 0.470530 0.768872 O\n0.991635 0.029470 0.768872 O\n0.216426 0.250000 0.996946 O\n0.783574 0.750000 0.003054 O\n0.008365 0.970530 0.231128 O\n0.008365 0.529470 0.231128 O\n0.508365 0.970530 0.268872 O\n0.508365 0.529470 0.268872 O\n0.283574 0.750000 0.496946 O\n0.716426 0.250000 0.503054 O\n0.753364 0.250000 0.997326 F\n0.246636 0.750000 0.002674 F\n0.746636 0.750000 0.497326 F\n0.253364 0.250000 0.502674 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.6639341218657004,
"density_atomic": 0.08784697945688276,
"volume": 318.7360586910449,
"volume_molar": 6.855262181161048,
"formula_full": "Li4 V8 O12 F4",
"formula_reduced": "LiV2O3F",
"formula_anonymous": "ABC2D3",
"energy": -220.91084886,
"energy_per_atom": -7.8896731735714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.21884886,
"band_gap": 1.2504999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0001499,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.036000Z",
"spacegroup": 62
},
{
"id": "mp-1221738",
"created_at": "2022-09-04T14:48:08.835330Z",
"structure_string": "Na8 C4 O24\n1.0\n8.022237 3.466874 0.000000\n-8.022237 3.466874 0.000000\n0.000000 0.167773 9.461622\nNa C O\n8 4 24\ndirect\n0.778681 0.278054 0.247616 Na\n0.777145 0.276671 0.742252 Na\n0.276671 0.777145 0.242252 Na\n0.278054 0.778681 0.747616 Na\n0.519963 0.519991 0.500815 Na\n0.025500 0.019532 0.502291 Na\n0.019532 0.025500 0.002291 Na\n0.519991 0.519963 0.000815 Na\n0.361883 0.182555 0.249647 C\n0.684870 0.860152 0.749581 C\n0.860152 0.684870 0.249581 C\n0.182555 0.361883 0.749647 C\n0.440156 0.110550 0.300899 O\n0.615408 0.939512 0.695164 O\n0.939512 0.615408 0.195164 O\n0.110550 0.440156 0.800899 O\n0.344546 0.187415 0.114476 O\n0.692590 0.849492 0.885230 O\n0.849492 0.692590 0.385230 O\n0.187415 0.344546 0.614476 O\n0.486011 0.242527 0.655351 O\n0.734271 0.976234 0.345928 O\n0.976234 0.734271 0.845928 O\n0.242527 0.486011 0.155351 O\n0.329952 0.061744 0.608469 O\n0.549997 0.826364 0.392378 O\n0.826364 0.549997 0.892378 O\n0.061744 0.329952 0.108469 O\n0.301024 0.248659 0.332854 O\n0.745063 0.792026 0.667801 O\n0.792026 0.745063 0.167801 O\n0.248659 0.301024 0.832854 O\n0.464556 0.023439 0.956861 O\n0.023439 0.464556 0.456861 O\n0.631645 0.093824 0.015387 O\n0.093824 0.631645 0.515387 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Na",
"C",
"O"
],
"chemical_system": "C-Na-O",
"density": 1.9434035516975043,
"density_atomic": 0.06840271902657018,
"volume": 526.2948682787925,
"volume_molar": 8.803949383445966,
"formula_full": "Na8 C4 O24",
"formula_reduced": "Na2CO6",
"formula_anonymous": "AB2C6",
"energy": -208.03709201,
"energy_per_atom": -5.778808111388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.17309201,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9959082,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.557000Z",
"spacegroup": 9
},
{
"id": "mp-754236",
"created_at": "2022-09-04T14:48:08.836490Z",
"structure_string": "Y4 Ge2 O10\n1.0\n2.602038 5.876503 0.000000\n-2.602038 5.876503 0.000000\n0.000000 2.904389 6.752464\nY Ge O\n4 2 10\ndirect\n0.377731 0.327411 0.785569 Y\n0.327411 0.377731 0.285569 Y\n0.672589 0.622269 0.714431 Y\n0.622269 0.672589 0.214431 Y\n0.000000 0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.218378 0.622641 0.974613 O\n0.622641 0.218378 0.474613 O\n0.005626 0.669360 0.626925 O\n0.330640 0.994374 0.873075 O\n0.669360 0.005626 0.126925 O\n0.994374 0.330640 0.373075 O\n0.377359 0.781622 0.525387 O\n0.843862 0.156138 0.750000 O\n0.781622 0.377359 0.025387 O\n0.156138 0.843862 0.250000 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Ge",
"O"
],
"chemical_system": "Ge-O-Y",
"density": 5.314449331326218,
"density_atomic": 0.07748098133524357,
"volume": 206.5022890039484,
"volume_molar": 7.772411572774859,
"formula_full": "Y4 Ge2 O10",
"formula_reduced": "Y2GeO5",
"formula_anonymous": "AB2C5",
"energy": -136.17706244,
"energy_per_atom": -8.5110664025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.30706244,
"band_gap": 3.8183,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002054,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.876000Z",
"spacegroup": 15
},
{
"id": "mp-753327",
"created_at": "2022-09-04T14:48:08.836593Z",
"structure_string": "Li4 Si4 Bi4 O16\n1.0\n4.924821 0.000000 0.000000\n0.000000 6.825244 0.000000\n0.000000 0.000000 10.791320\nLi Si Bi O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.895756 0.750000 0.580429 Si\n0.604244 0.750000 0.080429 Si\n0.395756 0.250000 0.919571 Si\n0.104244 0.250000 0.419571 Si\n0.949914 0.250000 0.721709 Bi\n0.550086 0.250000 0.221709 Bi\n0.449914 0.750000 0.778291 Bi\n0.050086 0.750000 0.278291 Bi\n0.753985 0.750000 0.441948 O\n0.755771 0.937215 0.658343 O\n0.755771 0.562785 0.658343 O\n0.724841 0.250000 0.923474 O\n0.775159 0.250000 0.423474 O\n0.744229 0.562785 0.158343 O\n0.744229 0.937215 0.158343 O\n0.746015 0.750000 0.941948 O\n0.253985 0.250000 0.058052 O\n0.255771 0.437215 0.841657 O\n0.255771 0.062785 0.841657 O\n0.224841 0.750000 0.576526 O\n0.275159 0.750000 0.076526 O\n0.244229 0.062785 0.341657 O\n0.244229 0.437215 0.341657 O\n0.246015 0.250000 0.558052 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O-Si",
"density": 5.6400499143174025,
"density_atomic": 0.0771924505727289,
"volume": 362.72977204706126,
"volume_molar": 7.801463375393273,
"formula_full": "Li4 Si4 Bi4 O16",
"formula_reduced": "LiSiBiO4",
"formula_anonymous": "ABCD4",
"energy": -194.77193458,
"energy_per_atom": -6.9561405207142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.77993458,
"band_gap": 3.1058,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.760000Z",
"spacegroup": 62
},
{
"id": "mp-18662",
"created_at": "2022-09-04T14:48:08.840147Z",
"structure_string": "Ho8 Si8 O28\n1.0\n5.077395 0.000000 0.000000\n0.000000 8.158749 0.000000\n0.000000 0.000000 13.751068\nHo Si O\n8 8 28\ndirect\n0.842542 0.510046 0.625609 Ho\n0.157458 0.010046 0.374391 Ho\n0.657458 0.510046 0.125609 Ho\n0.342542 0.010046 0.874391 Ho\n0.842542 0.989954 0.625609 Ho\n0.157458 0.489954 0.374391 Ho\n0.657458 0.989954 0.125609 Ho\n0.342542 0.489954 0.874391 Ho\n0.125815 0.250000 0.040817 Si\n0.874185 0.750000 0.959183 Si\n0.374185 0.250000 0.540817 Si\n0.625815 0.750000 0.459183 Si\n0.880164 0.250000 0.818213 Si\n0.119836 0.750000 0.181787 Si\n0.619836 0.250000 0.318213 Si\n0.380164 0.750000 0.681787 Si\n0.847836 0.250000 0.100179 O\n0.152164 0.750000 0.899821 O\n0.652164 0.250000 0.600179 O\n0.347836 0.750000 0.399821 O\n0.294003 0.419672 0.047661 O\n0.705997 0.919672 0.952339 O\n0.205997 0.419672 0.547661 O\n0.794003 0.919672 0.452339 O\n0.294003 0.080328 0.047661 O\n0.705997 0.580328 0.952339 O\n0.205997 0.080328 0.547661 O\n0.794003 0.580328 0.452339 O\n0.066449 0.250000 0.919511 O\n0.933551 0.750000 0.080489 O\n0.433551 0.250000 0.419511 O\n0.566449 0.750000 0.580489 O\n0.491523 0.584426 0.733505 O\n0.508477 0.084426 0.266495 O\n0.008477 0.584426 0.233505 O\n0.991523 0.084426 0.766495 O\n0.491523 0.915574 0.733505 O\n0.508477 0.415574 0.266495 O\n0.008477 0.915574 0.233505 O\n0.991523 0.415574 0.766495 O\n0.068740 0.750000 0.655098 O\n0.931260 0.250000 0.344902 O\n0.431260 0.750000 0.155098 O\n0.568740 0.250000 0.844902 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ho",
"Si",
"O"
],
"chemical_system": "Ho-O-Si",
"density": 5.807128116566869,
"density_atomic": 0.07724168217627768,
"volume": 569.6406235636489,
"volume_molar": 7.79649094935106,
"formula_full": "Ho8 Si8 O28",
"formula_reduced": "Ho2Si2O7",
"formula_anonymous": "A2B2C7",
"energy": -380.43106102,
"energy_per_atom": -8.646160477727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -361.19506102,
"band_gap": 5.0053,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027937,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.821000Z",
"spacegroup": 62
},
{
"id": "mp-1273581",
"created_at": "2022-09-04T14:48:08.840948Z",
"structure_string": "Li3 Fe3 O8\n1.0\n5.091928 -1.658847 2.358598\n1.592869 -5.716844 -0.002593\n1.648612 -2.621772 -4.963247\nLi Fe O\n3 3 8\ndirect\n0.999157 0.000543 0.999821 Li\n0.155378 0.222393 0.399826 Li\n0.842828 0.778742 0.599754 Li\n0.498948 0.000592 0.999793 Fe\n0.499019 0.500571 0.499639 Fe\n0.498966 0.500675 0.999736 Fe\n0.287144 0.952137 0.254194 O\n0.301482 0.948126 0.802160 O\n0.286453 0.506940 0.253917 O\n0.263390 0.502668 0.731441 O\n0.711149 0.048837 0.745414 O\n0.696864 0.052894 0.197538 O\n0.711689 0.494140 0.745593 O\n0.734547 0.498496 0.268254 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 3.655230039994618,
"density_atomic": 0.09741400986646888,
"volume": 143.71649436452338,
"volume_molar": 6.182006847120761,
"formula_full": "Li3 Fe3 O8",
"formula_reduced": "Li3Fe3O8",
"formula_anonymous": "A3B3C8",
"energy": -93.1824411,
"energy_per_atom": -6.6558886500000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.9184411,
"band_gap": 0.0989999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9971312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.085000Z",
"spacegroup": 12
},
{
"id": "mp-1028140",
"created_at": "2022-09-04T14:48:08.845402Z",
"structure_string": "Y1 Mg14 Mn1\n1.0\n6.452366 0.051271 0.000000\n-3.181781 5.511005 0.000000\n0.000000 0.000000 10.279132\nY Mg Mn\n1 14 1\ndirect\n0.160005 0.830002 0.125000 Y\n0.165214 0.332606 0.625000 Mg\n0.166919 0.833459 0.625000 Mg\n0.657364 0.337579 0.125000 Mg\n0.666148 0.331431 0.625000 Mg\n0.657364 0.819784 0.125000 Mg\n0.666148 0.834716 0.625000 Mg\n0.332944 0.172428 0.375809 Mg\n0.332944 0.172428 0.874191 Mg\n0.332944 0.660518 0.375809 Mg\n0.332944 0.660518 0.874191 Mg\n0.842111 0.171056 0.363704 Mg\n0.842111 0.171056 0.886296 Mg\n0.831446 0.665723 0.382140 Mg\n0.831446 0.665723 0.867860 Mg\n0.181948 0.340974 0.125000 Mn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Mn"
],
"chemical_system": "Mg-Mn-Y",
"density": 2.189286299255509,
"density_atomic": 0.04357384623339458,
"volume": 367.1927402116215,
"volume_molar": 13.820539797528108,
"formula_full": "Y1 Mg14 Mn1",
"formula_reduced": "YMg14Mn",
"formula_anonymous": "ABC14",
"energy": -37.28208933,
"energy_per_atom": -2.330130583125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.28208933,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.973733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.676000Z",
"spacegroup": 38
},
{
"id": "mp-1210494",
"created_at": "2022-09-04T14:48:08.845893Z",
"structure_string": "Pr46 Cd8 Ni14\n1.0\n4.959173 -8.589540 0.000000\n4.959173 8.589540 0.000000\n0.000000 0.000000 22.429742\nPr Cd Ni\n46 8 14\ndirect\n0.206033 0.412065 0.719866 Pr\n0.206033 0.793967 0.719866 Pr\n0.793967 0.587935 0.219866 Pr\n0.587935 0.793967 0.719866 Pr\n0.793967 0.206033 0.219866 Pr\n0.412065 0.206033 0.219866 Pr\n0.793172 0.586343 0.946864 Pr\n0.793172 0.206828 0.946864 Pr\n0.206828 0.413657 0.446864 Pr\n0.413657 0.206828 0.946864 Pr\n0.206828 0.793172 0.446864 Pr\n0.586343 0.793172 0.446864 Pr\n0.211044 0.422088 0.990540 Pr\n0.211044 0.788956 0.990540 Pr\n0.788956 0.577912 0.490540 Pr\n0.577912 0.788956 0.990540 Pr\n0.788956 0.211044 0.490540 Pr\n0.422088 0.211044 0.490540 Pr\n0.873024 0.746048 0.633748 Pr\n0.873024 0.126976 0.633748 Pr\n0.126976 0.253952 0.133748 Pr\n0.253952 0.126976 0.633748 Pr\n0.126976 0.873024 0.133748 Pr\n0.746048 0.873024 0.133748 Pr\n0.457561 0.915123 0.855811 Pr\n0.457561 0.542439 0.855811 Pr\n0.542439 0.084877 0.355811 Pr\n0.084877 0.542439 0.855811 Pr\n0.542439 0.457561 0.355811 Pr\n0.915123 0.457561 0.355811 Pr\n0.000000 0.000000 0.998701 Pr\n0.000000 0.000000 0.498701 Pr\n0.460439 0.920879 0.585832 Pr\n0.460439 0.539561 0.585832 Pr\n0.539561 0.079121 0.085832 Pr\n0.079121 0.539561 0.585832 Pr\n0.539561 0.460439 0.085832 Pr\n0.920879 0.460439 0.085832 Pr\n0.797166 0.594333 0.782442 Pr\n0.797166 0.202834 0.782442 Pr\n0.202834 0.405667 0.282442 Pr\n0.405667 0.202834 0.782442 Pr\n0.202834 0.797166 0.282442 Pr\n0.594333 0.797166 0.282442 Pr\n0.666667 0.333333 0.645586 Pr\n0.333333 0.666667 0.145586 Pr\n0.000000 0.000000 0.749054 Cd\n0.000000 0.000000 0.249054 Cd\n0.106557 0.213113 0.863132 Cd\n0.106557 0.893443 0.863132 Cd\n0.893443 0.786887 0.363132 Cd\n0.786887 0.893443 0.863132 Cd\n0.893443 0.106557 0.363132 Cd\n0.213113 0.106557 0.363132 Cd\n0.521211 0.042422 0.710637 Ni\n0.521211 0.478789 0.710637 Ni\n0.478789 0.957578 0.210637 Ni\n0.957578 0.478789 0.710637 Ni\n0.478789 0.521211 0.210637 Ni\n0.042422 0.521211 0.210637 Ni\n0.666667 0.333333 0.863270 Ni\n0.333333 0.666667 0.363270 Ni\n0.142780 0.285560 0.564497 Ni\n0.142780 0.857220 0.564497 Ni\n0.857220 0.714440 0.064497 Ni\n0.714440 0.857220 0.564497 Ni\n0.857220 0.142780 0.064497 Ni\n0.285560 0.142780 0.064497 Ni\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Pr",
"Cd",
"Ni"
],
"chemical_system": "Cd-Ni-Pr",
"density": 7.1281199869676986,
"density_atomic": 0.03558569675923326,
"volume": 1910.8801061301783,
"volume_molar": 16.92292496264658,
"formula_full": "Pr46 Cd8 Ni14",
"formula_reduced": "Pr23Cd4Ni7",
"formula_anonymous": "A4B7C23",
"energy": -323.02532926,
"energy_per_atom": -4.750372489117646,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.02532926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.8652237,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.086000Z",
"spacegroup": 186
}
]
}