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=90",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=88",
"results": [
{
"id": "mp-697575",
"created_at": "2022-09-04T14:48:22.733179Z",
"structure_string": "Rb8 Zn4 H16\n1.0\n6.091142 0.000000 0.000000\n0.000000 8.210884 0.000000\n0.000000 0.000000 10.694942\nRb Zn H\n8 4 16\ndirect\n0.250000 0.660675 0.093628 Rb\n0.250000 0.160675 0.406372 Rb\n0.750000 0.339325 0.906372 Rb\n0.750000 0.839325 0.593628 Rb\n0.250000 0.985085 0.813693 Rb\n0.250000 0.485085 0.686307 Rb\n0.750000 0.014915 0.186307 Rb\n0.750000 0.514915 0.313693 Rb\n0.250000 0.739775 0.417376 Zn\n0.250000 0.239775 0.082624 Zn\n0.750000 0.260225 0.582624 Zn\n0.750000 0.760225 0.917376 Zn\n0.026492 0.813603 0.347110 H\n0.473508 0.313603 0.152890 H\n0.526492 0.186397 0.652890 H\n0.973508 0.686397 0.847110 H\n0.973508 0.186397 0.652890 H\n0.526492 0.686397 0.847110 H\n0.473508 0.813603 0.347110 H\n0.026492 0.313603 0.152890 H\n0.250000 0.537729 0.408377 H\n0.250000 0.037729 0.091623 H\n0.750000 0.462271 0.591623 H\n0.750000 0.962271 0.908377 H\n0.250000 0.305657 0.934357 H\n0.250000 0.805657 0.565643 H\n0.750000 0.694343 0.065643 H\n0.750000 0.194343 0.434357 H\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Zn",
"H"
],
"chemical_system": "H-Rb-Zn",
"density": 2.984927373545256,
"density_atomic": 0.05234689869525873,
"volume": 534.8931970736993,
"volume_molar": 11.50429330122942,
"formula_full": "Rb8 Zn4 H16",
"formula_reduced": "Rb2ZnH4",
"formula_anonymous": "AB2C4",
"energy": -76.27117295000001,
"energy_per_atom": -2.7239704625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.40717295,
"band_gap": 4.0139,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.85e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:28.965000Z",
"spacegroup": 62
},
{
"id": "mp-1400",
"created_at": "2022-09-04T14:48:22.737372Z",
"structure_string": "Hf2 W4\n1.0\n0.000000 3.813462 3.813462\n3.813462 0.000000 3.813462\n3.813462 3.813462 0.000000\nHf W\n2 4\ndirect\n0.000000 0.000000 0.000000 Hf\n0.250000 0.250000 0.250000 Hf\n0.625000 0.625000 0.625000 W\n0.125000 0.625000 0.625000 W\n0.625000 0.125000 0.625000 W\n0.625000 0.625000 0.125000 W\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Hf",
"W"
],
"chemical_system": "Hf-W",
"density": 16.35379952578737,
"density_atomic": 0.05409572994075858,
"volume": 110.91448449943705,
"volume_molar": 11.132377299640801,
"formula_full": "Hf2 W4",
"formula_reduced": "HfW2",
"formula_anonymous": "AB2",
"energy": -72.78108055,
"energy_per_atom": -12.130180091666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.78108055,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006117,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:07.859000Z",
"spacegroup": 227
},
{
"id": "mp-5589",
"created_at": "2022-09-04T14:48:22.745798Z",
"structure_string": "Sr1 Mn2 P2\n1.0\n1.925863 -3.335693 0.000000\n1.925863 3.335693 0.000000\n0.000000 0.000000 7.125747\nSr Mn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.387774 Mn\n0.333333 0.666667 0.612226 Mn\n0.666667 0.333333 0.705941 P\n0.333333 0.666667 0.294059 P\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Mn",
"P"
],
"chemical_system": "Mn-P-Sr",
"density": 4.70565654039031,
"density_atomic": 0.05461326572531887,
"volume": 91.55284771190648,
"volume_molar": 11.026882717998895,
"formula_full": "Sr1 Mn2 P2",
"formula_reduced": "Sr(MnP)2",
"formula_anonymous": "AB2C2",
"energy": -33.98223887,
"energy_per_atom": -6.796447774000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.98223887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1806021,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:40.287000Z",
"spacegroup": 164
},
{
"id": "mp-1180220",
"created_at": "2022-09-04T14:48:22.749006Z",
"structure_string": "N4 O4\n1.0\n3.554276 0.000000 0.000000\n0.000000 4.588930 0.000000\n0.000000 0.000000 7.595227\nN O\n4 4\ndirect\n0.535867 0.488471 0.387103 N\n0.964133 0.511529 0.887103 N\n0.464133 0.988471 0.112897 N\n0.035867 0.011529 0.612897 N\n0.749508 0.512782 0.770966 O\n0.750492 0.487218 0.270966 O\n0.250492 0.012782 0.729034 O\n0.249508 0.987218 0.229034 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"N",
"O"
],
"chemical_system": "N-O",
"density": 1.608849059062051,
"density_atomic": 0.06457830573525676,
"volume": 123.8806114362392,
"volume_molar": 9.32533099379873,
"formula_full": "N4 O4",
"formula_reduced": "NO",
"formula_anonymous": "AB",
"energy": -52.90257296,
"energy_per_atom": -6.61282162,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.15457296,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9988776,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:24.970000Z",
"spacegroup": 19
},
{
"id": "mp-771519",
"created_at": "2022-09-04T14:48:22.749855Z",
"structure_string": "Ca8 W4 O20\n1.0\n5.374196 0.000000 0.000000\n0.000000 7.550727 0.000000\n0.000000 3.559614 10.616388\nCa W O\n8 4 20\ndirect\n0.568920 0.847205 0.814099 Ca\n0.931080 0.847205 0.314099 Ca\n0.006785 0.654526 0.632450 Ca\n0.506785 0.345474 0.867550 Ca\n0.493215 0.654526 0.132450 Ca\n0.993215 0.345474 0.367550 Ca\n0.068920 0.152795 0.685901 Ca\n0.431080 0.152795 0.185901 Ca\n0.500000 0.000000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.500000 0.500000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.761317 0.991160 0.618887 O\n0.869345 0.749017 0.000050 O\n0.286715 0.886550 0.641823 O\n0.306980 0.607011 0.926300 O\n0.738683 0.991160 0.118887 O\n0.630655 0.749017 0.500050 O\n0.213285 0.886550 0.141823 O\n0.843841 0.552981 0.833660 O\n0.193020 0.607011 0.426300 O\n0.343841 0.447019 0.666340 O\n0.656159 0.552981 0.333660 O\n0.806980 0.392989 0.573700 O\n0.156159 0.447019 0.166340 O\n0.786715 0.113450 0.858177 O\n0.369345 0.250983 0.499950 O\n0.261317 0.008840 0.881113 O\n0.693020 0.392989 0.073700 O\n0.713285 0.113450 0.358177 O\n0.130655 0.250983 0.999950 O\n0.238683 0.008840 0.381113 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ca",
"W",
"O"
],
"chemical_system": "Ca-O-W",
"density": 5.303708440342081,
"density_atomic": 0.07427983427285495,
"volume": 430.80333058435724,
"volume_molar": 8.107369677049412,
"formula_full": "Ca8 W4 O20",
"formula_reduced": "Ca2WO5",
"formula_anonymous": "AB2C5",
"energy": -260.56619618,
"energy_per_atom": -8.142693630625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.07419618,
"band_gap": 2.9399,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017668,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:02.432000Z",
"spacegroup": 14
},
{
"id": "mp-1519099",
"created_at": "2022-09-04T14:48:22.758962Z",
"structure_string": "Na1 Nd1 Mn4 O12\n1.0\n5.320346 0.000000 -0.000000\n0.000000 5.320346 0.000000\n0.000000 -0.000000 7.784204\nNa Nd Mn O\n1 1 4 12\ndirect\n0.500000 0.500000 0.000000 Na\n-0.000000 0.000000 0.500000 Nd\n-0.000000 0.500000 0.762299 Mn\n0.000000 0.500000 0.237701 Mn\n0.500000 0.000000 0.762299 Mn\n0.500000 -0.000000 0.237701 Mn\n0.241781 0.241781 0.729447 O\n0.241781 0.241781 0.270553 O\n0.758219 0.758219 0.729447 O\n0.758219 0.758219 0.270553 O\n0.758219 0.241781 0.729447 O\n0.758219 0.241781 0.270553 O\n0.241781 0.758219 0.729447 O\n0.241781 0.758219 0.270553 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 -0.000000 0.500000 O\n0.500000 -0.000000 0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Na",
"Nd",
"Mn",
"O"
],
"chemical_system": "Mn-Na-Nd-O",
"density": 4.363311898885777,
"density_atomic": 0.08169181449502876,
"volume": 220.34031330146752,
"volume_molar": 7.3717798989107655,
"formula_full": "Na1 Nd1 Mn4 O12",
"formula_reduced": "NaNdMn4O12",
"formula_anonymous": "ABC4D12",
"energy": -132.02675961,
"energy_per_atom": -7.334819978333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.11075961,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:48.816000Z",
"spacegroup": 123
},
{
"id": "mp-555721",
"created_at": "2022-09-04T14:48:22.769553Z",
"structure_string": "Sr32 Ga8 N24 O8\n1.0\n7.420174 0.000000 0.000000\n0.000000 7.443763 0.000000\n0.000000 0.000000 23.862214\nSr Ga N O\n32 8 24 8\ndirect\n0.260197 0.539775 0.754229 Sr\n0.857541 0.967462 0.938429 Sr\n0.159540 0.863766 0.438780 Sr\n0.260197 0.960225 0.254229 Sr\n0.642459 0.032538 0.438429 Sr\n0.340460 0.136234 0.938780 Sr\n0.239803 0.460225 0.254229 Sr\n0.991186 0.295973 0.854631 Sr\n0.008814 0.704027 0.145369 Sr\n0.340460 0.363766 0.438780 Sr\n0.008814 0.795973 0.645369 Sr\n0.760197 0.539775 0.745771 Sr\n0.991186 0.204027 0.354631 Sr\n0.491186 0.295973 0.645369 Sr\n0.239803 0.039775 0.754229 Sr\n0.142459 0.467462 0.561571 Sr\n0.159540 0.636234 0.938780 Sr\n0.642459 0.467462 0.938429 Sr\n0.739803 0.460225 0.245771 Sr\n0.508814 0.704027 0.354631 Sr\n0.659540 0.863766 0.061220 Sr\n0.508814 0.795973 0.854631 Sr\n0.357541 0.967462 0.561571 Sr\n0.659540 0.636234 0.561220 Sr\n0.857541 0.532538 0.438429 Sr\n0.357541 0.532538 0.061571 Sr\n0.491186 0.204027 0.145369 Sr\n0.840460 0.136234 0.561220 Sr\n0.739803 0.039775 0.745771 Sr\n0.840460 0.363766 0.061220 Sr\n0.142459 0.032538 0.061571 Sr\n0.760197 0.960225 0.245771 Sr\n0.505095 0.287795 0.828572 Ga\n0.494905 0.712205 0.171428 Ga\n0.505095 0.212205 0.328572 Ga\n0.494905 0.787795 0.671428 Ga\n0.005095 0.212205 0.171428 Ga\n0.994905 0.712205 0.328572 Ga\n0.994905 0.787795 0.828572 Ga\n0.005095 0.287795 0.671428 Ga\n0.153336 0.935652 0.873079 N\n0.001741 0.207723 0.250856 N\n0.846219 0.630509 0.872060 N\n0.653781 0.369491 0.372060 N\n0.498259 0.707723 0.250856 N\n0.998259 0.792277 0.749144 N\n0.153781 0.130509 0.627940 N\n0.501741 0.292277 0.749144 N\n0.501741 0.207723 0.249144 N\n0.846219 0.869491 0.372060 N\n0.998259 0.707723 0.249144 N\n0.846664 0.435652 0.626921 N\n0.001741 0.292277 0.750856 N\n0.153336 0.564348 0.373079 N\n0.498259 0.792277 0.750856 N\n0.653781 0.130509 0.872060 N\n0.846664 0.064348 0.126921 N\n0.346664 0.435652 0.873079 N\n0.153781 0.369491 0.127940 N\n0.346664 0.064348 0.373079 N\n0.346218 0.630509 0.627940 N\n0.653336 0.564348 0.126921 N\n0.346218 0.869491 0.127940 N\n0.653336 0.935652 0.626921 N\n0.522735 0.262440 0.024444 O\n0.977265 0.762440 0.024444 O\n0.477265 0.737560 0.975556 O\n0.022735 0.237560 0.975556 O\n0.522735 0.237560 0.524444 O\n0.022735 0.262440 0.475556 O\n0.977265 0.737560 0.524444 O\n0.477265 0.762440 0.475556 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Sr",
"Ga",
"N",
"O"
],
"chemical_system": "Ga-N-O-Sr",
"density": 4.820052038482523,
"density_atomic": 0.05462797896516377,
"volume": 1318.0059259727393,
"volume_molar": 11.023912789891634,
"formula_full": "Sr32 Ga8 N24 O8",
"formula_reduced": "Sr4GaN3O",
"formula_anonymous": "ABC3D4",
"energy": -406.07726658,
"energy_per_atom": -5.639962035833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.91726657999993,
"band_gap": 1.1305,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0157797,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:04.991000Z",
"spacegroup": 61
},
{
"id": "mp-698397",
"created_at": "2022-09-04T14:48:22.770926Z",
"structure_string": "Sn1 H24 C6 N2 O2 F6\n1.0\n3.674242 7.452404 0.000000\n-3.674242 7.452404 0.000000\n0.000000 4.106027 7.173943\nSn H C N O F\n1 24 6 2 2 6\ndirect\n0.000000 0.000000 0.000000 Sn\n0.299413 0.299413 0.298567 H\n0.700587 0.700587 0.701433 H\n0.355512 0.570190 0.223549 H\n0.570190 0.355512 0.223549 H\n0.644488 0.429810 0.776451 H\n0.429810 0.644488 0.776451 H\n0.932955 0.507108 0.299862 H\n0.507108 0.932955 0.299862 H\n0.067045 0.492892 0.700138 H\n0.492892 0.067045 0.700138 H\n0.935896 0.270615 0.354969 H\n0.270615 0.935896 0.354969 H\n0.064104 0.729385 0.645031 H\n0.729385 0.064104 0.645031 H\n0.982820 0.318102 0.517686 H\n0.318102 0.982820 0.517686 H\n0.017180 0.681898 0.482314 H\n0.681898 0.017180 0.482314 H\n0.203127 0.446349 0.016514 H\n0.446349 0.203127 0.016514 H\n0.796873 0.553651 0.983486 H\n0.553651 0.796873 0.983486 H\n0.213114 0.213114 0.044035 H\n0.786886 0.786886 0.955965 H\n0.004355 0.340115 0.370044 C\n0.340115 0.004355 0.370044 C\n0.995645 0.659885 0.629956 C\n0.659885 0.995645 0.629956 C\n0.276490 0.276490 0.074791 C\n0.723510 0.723510 0.925209 C\n0.233657 0.233657 0.280922 N\n0.766343 0.766343 0.719078 N\n0.418787 0.418787 0.284494 O\n0.581213 0.581213 0.715506 O\n0.837435 0.223320 0.139833 F\n0.223320 0.837435 0.139833 F\n0.162565 0.776680 0.860167 F\n0.776680 0.162565 0.860167 F\n0.148536 0.148536 0.802452 F\n0.851464 0.851464 0.197548 F\n",
"nsites": 41,
"nelements": 6,
"elements": [
"Sn",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Sn",
"density": 1.6440317983371104,
"density_atomic": 0.10435945246070169,
"volume": 392.87289299873663,
"volume_molar": 5.770575274211733,
"formula_full": "Sn1 H24 C6 N2 O2 F6",
"formula_reduced": "SnH24C6N2(OF3)2",
"formula_anonymous": "AB2C2D6E6F24",
"energy": -214.77568466,
"energy_per_atom": -5.238431333170731,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.90768466,
"band_gap": 4.7044,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003805,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:04.374000Z",
"spacegroup": 12
},
{
"id": "mp-1173083",
"created_at": "2022-09-04T14:48:22.770996Z",
"structure_string": "Nb6 Pb10 O25\n1.0\n7.681099 0.000000 0.000000\n0.000000 7.734276 0.000000\n0.000000 0.065147 11.081505\nNb Pb O\n6 10 25\ndirect\n0.748253 0.250749 0.740892 Nb\n0.000000 0.501389 0.986302 Nb\n0.244324 0.739143 0.240254 Nb\n0.500000 0.994582 0.488889 Nb\n0.251747 0.250749 0.740892 Nb\n0.755676 0.739143 0.240254 Nb\n0.000000 0.007546 0.998423 Pb\n0.500000 0.509265 0.494474 Pb\n0.742652 0.768031 0.744436 Pb\n0.000000 0.988162 0.473483 Pb\n0.234602 0.246909 0.253231 Pb\n0.765398 0.246909 0.253231 Pb\n0.000000 0.493263 0.487035 Pb\n0.500000 0.489525 0.986267 Pb\n0.257348 0.768031 0.744436 Pb\n0.500000 0.006726 0.988859 Pb\n0.732734 0.461102 0.649833 O\n0.000000 0.738365 0.925283 O\n0.000000 0.788238 0.307152 O\n0.690885 0.903589 0.392595 O\n0.790132 0.947321 0.134357 O\n0.209868 0.947321 0.134357 O\n0.690989 0.093351 0.614377 O\n0.000000 0.268744 0.092273 O\n0.500000 0.217968 0.409389 O\n0.500000 0.263685 0.812540 O\n0.267266 0.461102 0.649833 O\n0.806944 0.423016 0.891315 O\n0.193056 0.423016 0.891315 O\n0.190254 0.580394 0.114090 O\n0.760694 0.531829 0.353746 O\n0.809746 0.580394 0.114090 O\n0.500000 0.733583 0.210516 O\n0.500000 0.741594 0.879853 O\n0.500000 0.798126 0.613364 O\n0.309115 0.903589 0.392595 O\n0.776027 0.047942 0.874242 O\n0.223973 0.047942 0.874242 O\n0.309011 0.093351 0.614377 O\n0.000000 0.222488 0.714163 O\n0.239306 0.531829 0.353746 O\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Nb",
"Pb",
"O"
],
"chemical_system": "Nb-O-Pb",
"density": 7.641300528186418,
"density_atomic": 0.06227906464197507,
"volume": 658.3271639626821,
"volume_molar": 9.669606945158224,
"formula_full": "Nb6 Pb10 O25",
"formula_reduced": "Nb6(Pb2O5)5",
"formula_anonymous": "A6B10C25",
"energy": -313.98162984000004,
"energy_per_atom": -7.658088532682928,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -296.80662984,
"band_gap": 0.6566999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018852,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:12.233000Z",
"spacegroup": 6
},
{
"id": "mp-28423",
"created_at": "2022-09-04T14:48:22.772774Z",
"structure_string": "Ga4 Te2 Se4\n1.0\n-3.717508 3.717508 5.497788\n3.717508 -3.717508 5.497788\n3.717508 3.717508 -5.497788\nGa Te Se\n4 2 4\ndirect\n0.651400 0.426169 0.225231 Ga\n0.176169 0.450938 0.274769 Ga\n0.176169 0.901400 0.725231 Ga\n0.200938 0.426169 0.774769 Ga\n0.030333 0.030333 0.000000 Te\n0.780333 0.280333 0.500000 Te\n0.901296 0.649165 0.252131 Se\n0.399165 0.647034 0.247869 Se\n0.399165 0.151296 0.752131 Se\n0.397034 0.649165 0.747869 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ga",
"Te",
"Se"
],
"chemical_system": "Ga-Se-Te",
"density": 4.643885191084077,
"density_atomic": 0.03290396208596959,
"volume": 303.9147678894284,
"volume_molar": 18.30217511272866,
"formula_full": "Ga4 Te2 Se4",
"formula_reduced": "Ga2TeSe2",
"formula_anonymous": "AB2C2",
"energy": -40.26075114,
"energy_per_atom": -4.026075114,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.52875114,
"band_gap": 1.6141000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007317,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:09.121000Z",
"spacegroup": 109
},
{
"id": "mp-1221220",
"created_at": "2022-09-04T14:48:22.778229Z",
"structure_string": "Na4 Al1 Fe3 O8\n1.0\n5.439110 0.000000 0.000000\n0.009055 5.756093 0.000000\n0.003099 0.001245 7.116095\nNa Al Fe O\n4 1 3 8\ndirect\n0.511772 0.920267 0.374411 Na\n0.008728 0.081850 0.620543 Na\n0.009827 0.583720 0.883884 Na\n0.512374 0.410423 0.121521 Na\n0.021068 0.065174 0.126032 Al\n0.021233 0.567105 0.367948 Fe\n0.521373 0.435536 0.626549 Fe\n0.521010 0.935966 0.878654 Fe\n0.940967 0.885782 0.322447 O\n0.440687 0.114569 0.659960 O\n0.439163 0.615414 0.842978 O\n0.941290 0.363110 0.165591 O\n0.368300 0.546776 0.404382 O\n0.868241 0.463930 0.593392 O\n0.865061 0.966385 0.920724 O\n0.344907 0.043992 0.090983 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-Na-O",
"density": 3.0891974796901898,
"density_atomic": 0.07181622969421673,
"volume": 222.7908659104734,
"volume_molar": 8.385487215969727,
"formula_full": "Na4 Al1 Fe3 O8",
"formula_reduced": "Na4AlFe3O8",
"formula_anonymous": "AB3C4D8",
"energy": -106.81898608,
"energy_per_atom": -6.67618663,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.55498608,
"band_gap": 2.3557,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.9990997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:21.614000Z",
"spacegroup": 1
},
{
"id": "mp-755664",
"created_at": "2022-09-04T14:48:22.791105Z",
"structure_string": "Li4 Ta6 S12\n1.0\n2.904603 -5.030921 0.000000\n2.904603 5.030921 0.000000\n0.000000 0.000000 12.986068\nLi Ta S\n4 6 12\ndirect\n0.000000 0.000000 0.250000 Li\n0.000000 0.000000 0.750000 Li\n0.333333 0.666667 0.250000 Li\n0.666667 0.333333 0.750000 Li\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.333333 0.666667 0.500706 Ta\n0.333333 0.666667 0.999294 Ta\n0.666667 0.333333 0.000706 Ta\n0.666667 0.333333 0.499294 Ta\n0.000913 0.334519 0.879628 S\n0.999087 0.333606 0.120372 S\n0.000913 0.666394 0.620372 S\n0.999087 0.665481 0.379628 S\n0.333606 0.999087 0.879628 S\n0.333606 0.334519 0.620372 S\n0.334519 0.333606 0.379628 S\n0.334519 0.000913 0.120372 S\n0.665481 0.666394 0.879628 S\n0.666394 0.665481 0.120372 S\n0.665481 0.999087 0.620372 S\n0.666394 0.000913 0.379628 S\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"Ta",
"S"
],
"chemical_system": "Li-S-Ta",
"density": 6.555200954580516,
"density_atomic": 0.05796698779301105,
"volume": 379.526362117655,
"volume_molar": 10.388914430923865,
"formula_full": "Li4 Ta6 S12",
"formula_reduced": "Li2(TaS2)3",
"formula_anonymous": "A2B3C6",
"energy": -162.02174646,
"energy_per_atom": -7.364624839090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.98574646,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009688,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:01.755000Z",
"spacegroup": 182
}
]
}