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_magnetic&page=12165",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=12163",
"results": [
{
"id": "mp-861061",
"created_at": "2022-09-04T14:46:56.266141Z",
"structure_string": "Li4 Si6 Ni6 O20\n1.0\n2.386778 7.825898 0.000000\n-2.386778 7.825898 0.000000\n0.000000 0.577025 10.210660\nLi Si Ni O\n4 6 6 20\ndirect\n0.265510 0.844358 0.027281 Li\n0.844358 0.265510 0.527281 Li\n0.155642 0.734490 0.472719 Li\n0.734490 0.155642 0.972719 Li\n0.843608 0.469273 0.093467 Si\n0.469273 0.843608 0.593467 Si\n0.530727 0.156392 0.406533 Si\n0.156392 0.530727 0.906533 Si\n0.810925 0.189075 0.250000 Si\n0.189075 0.810925 0.750000 Si\n0.380355 0.934825 0.284704 Ni\n0.934825 0.380355 0.784704 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.065175 0.619645 0.215296 Ni\n0.619645 0.065175 0.715296 Ni\n0.044107 0.052614 0.357526 O\n0.644050 0.485955 0.169905 O\n0.052614 0.044107 0.857526 O\n0.485955 0.644050 0.669905 O\n0.182608 0.127810 0.102376 O\n0.612665 0.700634 0.448440 O\n0.127810 0.182608 0.602376 O\n0.700634 0.612665 0.948440 O\n0.751542 0.714431 0.166818 O\n0.714431 0.751542 0.666818 O\n0.285569 0.248458 0.333182 O\n0.248458 0.285569 0.833182 O\n0.299366 0.387335 0.051560 O\n0.872190 0.817392 0.397624 O\n0.387335 0.299366 0.551560 O\n0.817392 0.872190 0.897624 O\n0.514045 0.355950 0.330095 O\n0.947386 0.955893 0.142474 O\n0.355950 0.514045 0.830095 O\n0.955893 0.947386 0.642474 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 3.780520477818175,
"density_atomic": 0.09437837181738862,
"volume": 381.4433254862236,
"volume_molar": 6.380848327890373,
"formula_full": "Li4 Si6 Ni6 O20",
"formula_reduced": "Li2Si3Ni3O10",
"formula_anonymous": "A2B3C3D10",
"energy": -261.63343515,
"energy_per_atom": -7.267595420833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.64743515,
"band_gap": 3.7241,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.082000Z",
"spacegroup": 15
},
{
"id": "mp-1221384",
"created_at": "2022-09-04T14:47:02.111387Z",
"structure_string": "Na4 Fe6 Sb2 O16\n1.0\n3.057890 0.000000 0.000000\n0.000000 9.473072 0.000000\n0.000000 0.000000 10.976316\nNa Fe Sb O\n4 6 2 16\ndirect\n0.000000 0.017567 0.846105 Na\n0.000000 0.504079 0.642485 Na\n0.500000 0.495921 0.142485 Na\n0.500000 0.982433 0.346105 Na\n0.000000 0.680832 0.400791 Fe\n0.000000 0.165474 0.099880 Fe\n0.500000 0.834526 0.599880 Fe\n0.500000 0.319168 0.900791 Fe\n0.000000 0.180665 0.625608 Fe\n0.500000 0.819335 0.125608 Fe\n0.000000 0.693899 0.886431 Sb\n0.500000 0.306101 0.386431 Sb\n0.000000 0.770676 0.719077 O\n0.000000 0.280529 0.782462 O\n0.500000 0.719471 0.282462 O\n0.500000 0.229324 0.219077 O\n0.000000 0.673099 0.065879 O\n0.000000 0.168028 0.424758 O\n0.500000 0.831972 0.924758 O\n0.500000 0.326901 0.565879 O\n0.000000 0.443632 0.348659 O\n0.000000 0.952366 0.156453 O\n0.500000 0.047634 0.656453 O\n0.500000 0.556368 0.848659 O\n0.000000 0.362662 0.017148 O\n0.000000 0.870352 0.484264 O\n0.500000 0.129648 0.984264 O\n0.500000 0.637338 0.517148 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Na",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-Na-O-Sb",
"density": 4.838867465183792,
"density_atomic": 0.0880620381831056,
"volume": 317.9576645930017,
"volume_molar": 6.838520756785445,
"formula_full": "Na4 Fe6 Sb2 O16",
"formula_reduced": "Na2Fe3SbO8",
"formula_anonymous": "AB2C3D8",
"energy": -193.91693864,
"energy_per_atom": -6.925604951428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.38893864,
"band_gap": 1.2992,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 29.9957529,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.237000Z",
"spacegroup": 31
},
{
"id": "mp-1325795",
"created_at": "2022-09-04T14:46:56.265315Z",
"structure_string": "Zn12 Ni8 Ge12 O48\n1.0\n-5.999643 5.999643 5.999643\n5.999643 -5.999643 5.999643\n5.999643 5.999643 -5.999643\nZn Ni Ge O\n12 8 12 48\ndirect\n0.250000 0.875000 0.625000 Zn\n0.750000 0.625000 0.875000 Zn\n0.625000 0.875000 0.750000 Zn\n0.875000 0.625000 0.250000 Zn\n0.625000 0.250000 0.875000 Zn\n0.875000 0.750000 0.625000 Zn\n0.750000 0.125000 0.375000 Zn\n0.250000 0.375000 0.125000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.375000 0.750000 Zn\n0.375000 0.750000 0.125000 Zn\n0.125000 0.250000 0.375000 Zn\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.420055 0.819935 0.792249 O\n0.872194 0.399880 0.079945 O\n0.100120 0.972314 0.680065 O\n0.527686 0.627806 0.707751 O\n0.680065 0.079945 0.707751 O\n0.627806 0.707751 0.527686 O\n0.627806 0.420055 0.100120 O\n0.707751 0.527686 0.627806 O\n0.819935 0.527686 0.399880 O\n0.972314 0.792249 0.872194 O\n0.792249 0.872194 0.972314 O\n0.707751 0.680065 0.079945 O\n0.420055 0.100120 0.627806 O\n0.399880 0.819935 0.527686 O\n0.079945 0.707751 0.680065 O\n0.100120 0.627806 0.420055 O\n0.527686 0.399880 0.819935 O\n0.079945 0.872194 0.399880 O\n0.972314 0.680065 0.100120 O\n0.180065 0.472314 0.600120 O\n0.680065 0.100120 0.972314 O\n0.792249 0.420055 0.819935 O\n0.399880 0.079945 0.872194 O\n0.872194 0.972314 0.792249 O\n0.579945 0.180065 0.207751 O\n0.127806 0.600120 0.920055 O\n0.899880 0.027686 0.319935 O\n0.472314 0.372194 0.292249 O\n0.319935 0.920055 0.292249 O\n0.372194 0.292249 0.472314 O\n0.372194 0.579945 0.899880 O\n0.292249 0.472314 0.372194 O\n0.127806 0.027686 0.207751 O\n0.600120 0.920055 0.127806 O\n0.207751 0.579945 0.180065 O\n0.180065 0.207751 0.579945 O\n0.319935 0.899880 0.027686 O\n0.027686 0.319935 0.899880 O\n0.920055 0.127806 0.600120 O\n0.472314 0.600120 0.180065 O\n0.899880 0.372194 0.579945 O\n0.920055 0.292249 0.319935 O\n0.600120 0.180065 0.472314 O\n0.579945 0.899880 0.372194 O\n0.292249 0.319935 0.920055 O\n0.207751 0.127806 0.027686 O\n0.027686 0.207751 0.127806 O\n0.819935 0.792249 0.420055 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Zn",
"Ni",
"Ge",
"O"
],
"chemical_system": "Ge-Ni-O-Zn",
"density": 5.563234575621787,
"density_atomic": 0.09260912233737098,
"volume": 863.845785176146,
"volume_molar": 6.502751141579341,
"formula_full": "Zn12 Ni8 Ge12 O48",
"formula_reduced": "Zn3Ni2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -483.89819908,
"energy_per_atom": -6.0487274885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -430.59419908,
"band_gap": 0.0817000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9912157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.250000Z",
"spacegroup": 230
},
{
"id": "mp-1076128",
"created_at": "2022-09-04T14:47:00.019642Z",
"structure_string": "Ca7 Mg1 Co8 O24\n1.0\n7.547947 0.000000 0.000000\n0.000000 7.547947 0.000000\n0.000000 0.000000 7.547947\nCa Mg Co O\n7 1 8 24\ndirect\n0.500000 0.000000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Mg\n0.250292 0.749708 0.250292 Co\n0.250292 0.749708 0.749708 Co\n0.250292 0.250292 0.250292 Co\n0.250292 0.250292 0.749708 Co\n0.749708 0.749708 0.250292 Co\n0.749708 0.749708 0.749708 Co\n0.749708 0.250292 0.250292 Co\n0.749708 0.250292 0.749708 Co\n0.500000 0.749189 0.250811 O\n0.500000 0.749189 0.749189 O\n0.500000 0.250811 0.250811 O\n0.500000 0.250811 0.749189 O\n0.000000 0.750039 0.249961 O\n0.000000 0.750039 0.750039 O\n0.000000 0.249961 0.249961 O\n0.000000 0.249961 0.750039 O\n0.249961 0.000000 0.249961 O\n0.249961 0.000000 0.750039 O\n0.250811 0.500000 0.250811 O\n0.250811 0.500000 0.749189 O\n0.750039 0.000000 0.249961 O\n0.750039 0.000000 0.750039 O\n0.749189 0.500000 0.250811 O\n0.749189 0.500000 0.749189 O\n0.250811 0.749189 0.500000 O\n0.249961 0.750039 0.000000 O\n0.250811 0.250811 0.500000 O\n0.249961 0.249961 0.000000 O\n0.749189 0.749189 0.500000 O\n0.750039 0.750039 0.000000 O\n0.749189 0.250811 0.500000 O\n0.750039 0.249961 0.000000 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Co",
"O"
],
"chemical_system": "Ca-Co-Mg-O",
"density": 4.48057418381744,
"density_atomic": 0.09301938532940547,
"volume": 430.0178920592708,
"volume_molar": 6.474070688248538,
"formula_full": "Ca7 Mg1 Co8 O24",
"formula_reduced": "Ca7Mg(CoO3)8",
"formula_anonymous": "AB7C8D24",
"energy": -265.15944908,
"energy_per_atom": -6.628986227,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.56744908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9364916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.851000Z",
"spacegroup": 221
},
{
"id": "mp-18717",
"created_at": "2022-09-04T14:47:01.218758Z",
"structure_string": "Sr1 V1 O3\n1.0\n3.900891 0.000000 0.000000\n0.000000 3.900891 0.000000\n0.000000 0.000000 3.900891\nSr V O\n1 1 3\ndirect\n0.499999 0.499999 0.499999 Sr\n0.000000 0.000000 0.000000 V\n0.000000 0.499999 0.000000 O\n0.000000 0.000000 0.499999 O\n0.499999 0.000000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"V",
"O"
],
"chemical_system": "O-Sr-V",
"density": 5.21885807260035,
"density_atomic": 0.0842322804188758,
"volume": 59.35966561911505,
"volume_molar": 7.1494452364968675,
"formula_full": "Sr1 V1 O3",
"formula_reduced": "SrVO3",
"formula_anonymous": "ABC3",
"energy": -40.01455595,
"energy_per_atom": -8.00291119,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.25355595,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.999467,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.354000Z",
"spacegroup": 221
},
{
"id": "mp-1359492",
"created_at": "2022-09-04T14:47:01.258342Z",
"structure_string": "Ba4 Zn2 Cu2 Bi4 F28\n1.0\n2.685296 7.290761 0.000000\n-2.685296 7.290761 0.000000\n0.000000 0.016743 16.183362\nBa Zn Cu Bi F\n4 2 2 4 28\ndirect\n0.721246 0.916578 0.626122 Ba\n0.916578 0.721246 0.126122 Ba\n0.278754 0.083422 0.373878 Ba\n0.083422 0.278754 0.873878 Ba\n0.438406 0.561594 0.750000 Zn\n0.561594 0.438406 0.250000 Zn\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.840744 0.942688 0.877084 Bi\n0.159256 0.057312 0.122916 Bi\n0.942688 0.840744 0.377084 Bi\n0.057312 0.159256 0.622916 Bi\n0.863863 0.179248 0.327196 F\n0.573638 0.133008 0.453946 F\n0.426362 0.866992 0.546054 F\n0.107175 0.400126 0.598304 F\n0.609829 0.341609 0.606787 F\n0.658391 0.390171 0.893213 F\n0.133008 0.573638 0.953946 F\n0.820752 0.136137 0.172804 F\n0.992952 0.648608 0.780616 F\n0.892825 0.599874 0.401696 F\n0.562332 0.227722 0.762478 F\n0.599874 0.892825 0.901696 F\n0.227722 0.562332 0.262478 F\n0.437668 0.772278 0.237522 F\n0.341609 0.609829 0.106787 F\n0.007048 0.351392 0.219384 F\n0.280542 0.872658 0.985794 F\n0.136137 0.820752 0.672804 F\n0.719458 0.127342 0.014206 F\n0.872658 0.280542 0.485794 F\n0.866992 0.426362 0.046054 F\n0.772278 0.437668 0.737522 F\n0.648608 0.992952 0.280616 F\n0.127342 0.719458 0.514206 F\n0.390171 0.658391 0.393213 F\n0.179248 0.863863 0.827196 F\n0.351392 0.007048 0.719384 F\n0.400126 0.107175 0.098304 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Zn",
"Cu",
"Bi",
"F"
],
"chemical_system": "Ba-Bi-Cu-F-Zn",
"density": 5.699851411977293,
"density_atomic": 0.0631242483994554,
"volume": 633.6709111667633,
"volume_molar": 9.54013855640926,
"formula_full": "Ba4 Zn2 Cu2 Bi4 F28",
"formula_reduced": "Ba2ZnCuBi2F14",
"formula_anonymous": "ABC2D2E14",
"energy": -207.85410901,
"energy_per_atom": -5.19635272525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.91810901,
"band_gap": 1.3302,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0053339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.775000Z",
"spacegroup": 15
},
{
"id": "mp-757842",
"created_at": "2022-09-04T14:46:59.860372Z",
"structure_string": "Li4 V4 Co4 O16\n1.0\n-0.000411 5.973692 -0.000063\n0.000052 -0.000086 8.237991\n5.976231 -0.000410 0.000035\nLi V Co O\n4 4 4 16\ndirect\n0.244016 0.999976 0.000035 Li\n0.755967 0.500029 0.000009 Li\n0.000020 0.250009 0.244075 Li\n0.000008 0.749990 0.755921 Li\n0.780362 0.500036 0.499914 V\n0.499929 0.749952 0.780424 V\n0.499977 0.250026 0.219621 V\n0.219720 0.999966 0.500032 V\n0.258494 0.625081 0.258496 Co\n0.258516 0.374950 0.741534 Co\n0.741544 0.874928 0.258476 Co\n0.741517 0.125090 0.741484 Co\n0.272097 0.258228 0.029504 O\n0.727817 0.241797 0.029452 O\n0.029415 0.991758 0.272235 O\n0.970689 0.508268 0.272180 O\n0.029381 0.008207 0.727813 O\n0.970610 0.491810 0.727760 O\n0.272182 0.741734 0.970626 O\n0.727842 0.758268 0.970478 O\n0.485127 0.022726 0.269134 O\n0.514829 0.477301 0.269111 O\n0.269220 0.227242 0.485081 O\n0.730771 0.272758 0.485001 O\n0.269204 0.772699 0.514906 O\n0.730746 0.727217 0.514887 O\n0.514919 0.522711 0.730937 O\n0.485080 0.977244 0.730877 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-V",
"density": 4.083644572136371,
"density_atomic": 0.09520648194038848,
"volume": 294.0976226548483,
"volume_molar": 6.325347431460219,
"formula_full": "Li4 V4 Co4 O16",
"formula_reduced": "LiVCoO4",
"formula_anonymous": "ABCD4",
"energy": -210.32722374,
"energy_per_atom": -7.511686562142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.98322374,
"band_gap": 1.4663,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.73e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.253000Z",
"spacegroup": 95
},
{
"id": "mp-1194329",
"created_at": "2022-09-04T14:46:56.308950Z",
"structure_string": "Fe4 Te6 O20\n1.0\n0.151934 -0.056867 -7.730125\n8.000696 0.170957 -0.856973\n-0.894261 -7.869856 0.905192\nFe Te O\n4 6 20\ndirect\n0.962962 0.808238 0.028728 Fe\n0.037038 0.191762 0.971272 Fe\n0.523660 0.690186 0.466857 Fe\n0.476340 0.309814 0.533143 Fe\n0.149489 0.480625 0.287369 Te\n0.850511 0.519375 0.712631 Te\n0.208759 0.969413 0.349217 Te\n0.791241 0.030587 0.650783 Te\n0.311414 0.855235 0.837034 Te\n0.688586 0.144765 0.162966 Te\n0.154306 0.991188 0.108237 O\n0.845694 0.008812 0.891763 O\n0.817531 0.937903 0.204918 O\n0.182469 0.062097 0.795082 O\n0.108745 0.706093 0.222596 O\n0.891255 0.293907 0.777404 O\n0.819098 0.630914 0.932821 O\n0.180902 0.369086 0.067179 O\n0.121634 0.729387 0.843259 O\n0.878366 0.270613 0.156741 O\n0.436949 0.863045 0.316585 O\n0.563051 0.136955 0.683415 O\n0.331891 0.786900 0.595888 O\n0.668109 0.213100 0.404112 O\n0.717683 0.798005 0.611575 O\n0.282317 0.201995 0.388425 O\n0.398026 0.491973 0.356012 O\n0.601974 0.508027 0.643988 O\n0.714239 0.618389 0.355458 O\n0.285761 0.381611 0.644542 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"Te",
"O"
],
"chemical_system": "Fe-O-Te",
"density": 4.482489733802505,
"density_atomic": 0.06186748066005182,
"volume": 484.90741306961235,
"volume_molar": 9.733935656908898,
"formula_full": "Fe4 Te6 O20",
"formula_reduced": "Fe2Te3O10",
"formula_anonymous": "A2B3C10",
"energy": -192.356027,
"energy_per_atom": -6.411867566666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.592027,
"band_gap": 0.4046999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0002705,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.948000Z",
"spacegroup": 2
},
{
"id": "mp-1208151",
"created_at": "2022-09-04T14:46:59.867223Z",
"structure_string": "Y4 S6 O40\n1.0\n3.356688 6.763465 0.000000\n-3.356688 6.763465 0.000000\n0.000000 2.542445 17.949633\nY S O\n4 6 40\ndirect\n0.814331 0.842159 0.892154 Y\n0.185669 0.157841 0.107846 Y\n0.157841 0.185669 0.607846 Y\n0.842159 0.814331 0.392154 Y\n0.747239 0.802684 0.592108 S\n0.252761 0.197316 0.407892 S\n0.197316 0.252761 0.907892 S\n0.802684 0.747239 0.092108 S\n0.731659 0.268341 0.750000 S\n0.268341 0.731659 0.250000 S\n0.348895 0.281819 0.690624 O\n0.651105 0.718181 0.309376 O\n0.718181 0.651105 0.809376 O\n0.281819 0.348895 0.190624 O\n0.299280 0.391279 0.577877 O\n0.700720 0.608721 0.422123 O\n0.608721 0.700720 0.922123 O\n0.391279 0.299280 0.077877 O\n0.517691 0.871333 0.613825 O\n0.482309 0.128667 0.386175 O\n0.128667 0.482309 0.886175 O\n0.871333 0.517691 0.113825 O\n0.754247 0.892501 0.514940 O\n0.245753 0.107499 0.485060 O\n0.107499 0.245753 0.985060 O\n0.892501 0.754247 0.014940 O\n0.571482 0.363870 0.689585 O\n0.428518 0.636130 0.310415 O\n0.636130 0.428518 0.810415 O\n0.363870 0.571482 0.189585 O\n0.802644 0.889347 0.647060 O\n0.197356 0.110653 0.352940 O\n0.110653 0.197356 0.852940 O\n0.889347 0.802644 0.147060 O\n0.444869 0.099864 0.906024 O\n0.555131 0.900136 0.093976 O\n0.900136 0.555131 0.593976 O\n0.099864 0.444869 0.406024 O\n0.100424 0.870825 0.614985 O\n0.899576 0.129175 0.385015 O\n0.129175 0.899576 0.885015 O\n0.870825 0.100424 0.114985 O\n0.829665 0.095427 0.946142 O\n0.170335 0.904573 0.053858 O\n0.904573 0.170335 0.553858 O\n0.095427 0.829665 0.446142 O\n0.776554 0.057127 0.785181 O\n0.223446 0.942873 0.214819 O\n0.942873 0.223446 0.714819 O\n0.057127 0.776554 0.285181 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Y",
"S",
"O"
],
"chemical_system": "O-S-Y",
"density": 2.4204486366624716,
"density_atomic": 0.06134853727385426,
"volume": 815.015356874844,
"volume_molar": 9.816274401323888,
"formula_full": "Y4 S6 O40",
"formula_reduced": "Y2S3O20",
"formula_anonymous": "A2B3C20",
"energy": -304.54166745000003,
"energy_per_atom": -6.090833349,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.06166745,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.6539625,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.877000Z",
"spacegroup": 15
},
{
"id": "mp-1220096",
"created_at": "2022-09-04T14:47:01.273957Z",
"structure_string": "Nd1 Ti1 Fe11 C1\n1.0\n0.000000 0.000000 4.954673\n-4.284734 4.259618 2.477336\n-4.284734 -4.259618 -2.477336\nNd Ti Fe C\n1 1 11 1\ndirect\n0.006706 0.993294 0.006706 Nd\n0.633498 0.366502 0.633498 Ti\n0.724873 0.775127 0.224873 Fe\n0.276914 0.223086 0.776914 Fe\n0.497772 0.780821 0.776366 Fe\n0.497772 0.223634 0.219179 Fe\n0.500136 0.997507 0.499029 Fe\n0.001386 0.997507 0.499029 Fe\n0.500136 0.500971 0.002493 Fe\n0.001386 0.500971 0.002493 Fe\n0.358417 0.641583 0.358417 Fe\n0.999761 0.360288 0.359810 Fe\n0.999761 0.640190 0.639712 Fe\n0.501482 0.998518 0.001482 C\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Nd",
"Ti",
"Fe",
"C"
],
"chemical_system": "C-Fe-Nd-Ti",
"density": 7.514204440245755,
"density_atomic": 0.07740847713989119,
"volume": 180.85874463980807,
"volume_molar": 7.779691556412998,
"formula_full": "Nd1 Ti1 Fe11 C1",
"formula_reduced": "NdTiFe11C",
"formula_anonymous": "ABCD11",
"energy": -115.67432995,
"energy_per_atom": -8.262452139285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.67432995,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.4420689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.293000Z",
"spacegroup": 44
},
{
"id": "mp-1218234",
"created_at": "2022-09-04T14:47:03.202242Z",
"structure_string": "Sr1 La3 Ti2 Co2 O12\n1.0\n5.563024 0.000000 0.000000\n0.000000 5.563024 0.000000\n0.000000 0.000000 7.878636\nSr La Ti Co O\n1 3 2 2 12\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.500000 La\n0.000000 0.500000 0.751509 Ti\n0.500000 0.000000 0.248491 Ti\n0.500000 0.000000 0.749187 Co\n0.000000 0.500000 0.250813 Co\n0.244502 0.752518 0.742957 O\n0.755498 0.247482 0.742957 O\n0.247482 0.755498 0.257043 O\n0.752518 0.244502 0.257043 O\n0.244502 0.247482 0.742957 O\n0.755498 0.752518 0.742957 O\n0.247482 0.244502 0.257043 O\n0.752518 0.755498 0.257043 O\n0.500000 0.000000 0.997576 O\n0.000000 0.500000 0.002424 O\n0.500000 0.000000 0.500402 O\n0.000000 0.500000 0.499598 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"La",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-La-O-Sr-Ti",
"density": 6.197035542518275,
"density_atomic": 0.08202704988312241,
"volume": 243.8220078437214,
"volume_molar": 7.341652258103571,
"formula_full": "Sr1 La3 Ti2 Co2 O12",
"formula_reduced": "SrLa3Ti2(CoO6)2",
"formula_anonymous": "AB2C2D3E12",
"energy": -168.28086915,
"energy_per_atom": -8.4140434575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.76086915,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0060068,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.209000Z",
"spacegroup": 115
},
{
"id": "mp-1102353",
"created_at": "2022-09-04T14:47:00.245751Z",
"structure_string": "Gd2 Co2 Ni6 B2\n1.0\n5.001291 0.000000 0.000000\n-2.500646 4.331245 0.000000\n0.000000 0.000000 6.938553\nGd Co Ni B\n2 2 6 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.000000 0.000000 0.500000 Gd\n0.666667 0.333333 0.000000 Co\n0.333333 0.666667 0.000000 Co\n0.500000 0.500000 0.707143 Ni\n0.500000 0.000000 0.707143 Ni\n0.000000 0.500000 0.707143 Ni\n0.500000 0.500000 0.292857 Ni\n0.500000 0.000000 0.292857 Ni\n0.000000 0.500000 0.292857 Ni\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Gd",
"Co",
"Ni",
"B"
],
"chemical_system": "B-Co-Gd-Ni",
"density": 8.906365599843959,
"density_atomic": 0.07983943607355767,
"volume": 150.30166281415313,
"volume_molar": 7.542814749407399,
"formula_full": "Gd2 Co2 Ni6 B2",
"formula_reduced": "GdCoNi3B",
"formula_anonymous": "ABCD3",
"energy": -84.64062527,
"energy_per_atom": -7.053385439166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.64062527,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6762513,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.891000Z",
"spacegroup": 191
}
]
}