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=-density&page=10218",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=10216",
"results": [
{
"id": "mp-1023306",
"created_at": "2022-09-04T14:42:52.384803Z",
"structure_string": "Mg12 Al2 Cd2\n1.0\n5.024349 0.000000 0.000000\n0.000000 6.365383 0.000000\n0.000000 0.000000 10.826768\nMg Al Cd\n12 2 2\ndirect\n0.500000 0.249686 0.583745 Mg\n0.500000 0.750314 0.583745 Mg\n0.000000 0.253490 0.415221 Mg\n0.000000 0.746510 0.415221 Mg\n0.000000 0.000000 0.669172 Mg\n0.000000 0.000000 0.166914 Mg\n0.500000 0.749686 0.083745 Mg\n0.500000 0.250314 0.083745 Mg\n0.000000 0.753490 0.915221 Mg\n0.000000 0.246510 0.915221 Mg\n0.000000 0.500000 0.169172 Mg\n0.000000 0.500000 0.666914 Mg\n0.500000 0.000000 0.832747 Al\n0.500000 0.500000 0.332747 Al\n0.500000 0.000000 0.333237 Cd\n0.500000 0.500000 0.833237 Cd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Cd"
],
"chemical_system": "Al-Cd-Mg",
"density": 2.7356451627556546,
"density_atomic": 0.04620796189834031,
"volume": 346.26067332726666,
"volume_molar": 13.032690715182358,
"formula_full": "Mg12 Al2 Cd2",
"formula_reduced": "Mg6AlCd",
"formula_anonymous": "ABC6",
"energy": -28.63654522,
"energy_per_atom": -1.78978407625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.63654522,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.804000Z",
"spacegroup": 38
},
{
"id": "mp-755994",
"created_at": "2022-09-04T14:48:28.129684Z",
"structure_string": "Li2 Co2 Si4 O12\n1.0\n3.653932 3.702390 0.000000\n-3.653932 3.702390 0.000000\n0.000000 3.550283 9.783482\nLi Co Si O\n2 2 4 12\ndirect\n0.105165 0.901324 0.670643 Li\n0.901324 0.105165 0.170643 Li\n0.722667 0.985914 0.495650 Co\n0.985914 0.722667 0.995650 Co\n0.408236 0.753019 0.166036 Si\n0.307276 0.163342 0.338271 Si\n0.163342 0.307276 0.838271 Si\n0.753019 0.408236 0.666036 Si\n0.114596 0.796330 0.136174 O\n0.047236 0.368321 0.988620 O\n0.135620 0.994474 0.840104 O\n0.630785 0.766728 0.024792 O\n0.486055 0.995840 0.231617 O\n0.368321 0.047236 0.488620 O\n0.417923 0.471773 0.276997 O\n0.471773 0.417923 0.776997 O\n0.766728 0.630785 0.524792 O\n0.796330 0.114596 0.636174 O\n0.994474 0.135620 0.340104 O\n0.995840 0.486055 0.731617 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 2.7355985970812706,
"density_atomic": 0.07555512433384583,
"volume": 264.7073931296644,
"volume_molar": 7.97052590819748,
"formula_full": "Li2 Co2 Si4 O12",
"formula_reduced": "LiCo(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -151.2101,
"energy_per_atom": -7.560505000000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.6901,
"band_gap": 1.4986,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9995175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:15.008000Z",
"spacegroup": 9
},
{
"id": "mp-1406703",
"created_at": "2022-09-04T14:46:29.347372Z",
"structure_string": "Li8 Co2 O6 F2\n1.0\n-5.225015 0.000000 0.000000\n2.144947 4.898018 0.000000\n-0.957346 -2.475241 -7.290837\nLi Co O F\n8 2 6 2\ndirect\n0.739790 0.758675 0.993821 Li\n0.283746 0.815339 0.780708 Li\n0.243165 0.511429 0.583363 Li\n0.754144 0.926803 0.558031 Li\n0.244797 0.052841 0.427078 Li\n0.770451 0.486769 0.421684 Li\n0.726324 0.185766 0.214314 Li\n0.247129 0.252631 0.000286 Li\n0.740707 0.408294 0.794126 Co\n0.304912 0.602652 0.242492 Co\n0.834451 0.161746 0.985472 O\n0.501507 0.582996 0.801135 O\n0.983849 0.688834 0.606988 O\n0.459996 0.838965 0.375565 O\n0.011532 0.301098 0.398172 O\n0.501056 0.426052 0.192843 O\n0.506572 0.182904 0.621302 F\n0.145872 0.816206 0.002616 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 2.7355844678175014,
"density_atomic": 0.09646887143286043,
"volume": 186.58868640883276,
"volume_molar": 6.24257407654161,
"formula_full": "Li8 Co2 O6 F2",
"formula_reduced": "Li4CoO3F",
"formula_anonymous": "ABC3D4",
"energy": -79.05152225,
"energy_per_atom": -4.391751236111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.72952225,
"band_gap": 0.0831999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003221,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.926000Z",
"spacegroup": 1
},
{
"id": "mp-807569",
"created_at": "2022-09-04T14:39:59.444502Z",
"structure_string": "Li8 Co2 O6 F2\n1.0\n5.225015 0.000000 0.000000\n-2.144947 -4.898018 0.000000\n0.957346 2.475241 -7.290837\nLi Co O F\n8 2 6 2\ndirect\n0.739790 0.764854 0.993821 Li\n0.283746 0.034631 0.780708 Li\n0.243165 0.928066 0.583363 Li\n0.754144 0.368772 0.558031 Li\n0.244797 0.625763 0.427078 Li\n0.770451 0.065085 0.421684 Li\n0.726324 0.971453 0.214314 Li\n0.247129 0.252345 0.000286 Li\n0.740707 0.614168 0.794126 Co\n0.304912 0.360160 0.242492 Co\n0.834451 0.176274 0.985472 O\n0.501507 0.781862 0.801135 O\n0.983849 0.081846 0.606988 O\n0.459996 0.463399 0.375565 O\n0.011532 0.902925 0.398172 O\n0.501056 0.233209 0.192843 O\n0.506572 0.561602 0.621302 F\n0.145872 0.813590 0.002616 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 2.7355844678175014,
"density_atomic": 0.09646887143286043,
"volume": 186.58868640883276,
"volume_molar": 6.24257407654161,
"formula_full": "Li8 Co2 O6 F2",
"formula_reduced": "Li4CoO3F",
"formula_anonymous": "ABC3D4",
"energy": -41.32764858,
"energy_per_atom": -2.2959804766666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.33764858,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0004886,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.690000Z",
"spacegroup": 1
},
{
"id": "mp-780117",
"created_at": "2022-09-04T14:44:09.456131Z",
"structure_string": "Li8 Co2 O6 F2\n1.0\n7.755367 0.112513 -0.203123\n-0.716309 5.173711 0.142845\n-1.730229 1.796073 4.729885\nLi Co O F\n8 2 6 2\ndirect\n0.006179 0.739790 0.247504 Li\n0.219292 0.283746 0.403953 Li\n0.416637 0.243165 0.905208 Li\n0.441969 0.754144 0.515166 Li\n0.572922 0.244797 0.520081 Li\n0.578316 0.770451 0.091547 Li\n0.785686 0.726324 0.599920 Li\n0.999714 0.247129 0.747082 Li\n0.205874 0.740707 0.797579 Co\n0.757508 0.304912 0.154856 Co\n0.014528 0.834451 0.852782 O\n0.198865 0.501507 0.615869 O\n0.393012 0.983849 0.704178 O\n0.624435 0.459996 0.785470 O\n0.601828 0.011532 0.300730 O\n0.807157 0.501056 0.381105 O\n0.378698 0.506572 0.195793 F\n0.997384 0.145872 0.181178 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 2.735583671175529,
"density_atomic": 0.09646884333972242,
"volume": 186.58874074618706,
"volume_molar": 6.242575894470478,
"formula_full": "Li8 Co2 O6 F2",
"formula_reduced": "Li4CoO3F",
"formula_anonymous": "ABC3D4",
"energy": -100.1468688,
"energy_per_atom": -5.563714933333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.8248688,
"band_gap": 1.3648,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9985053,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.324000Z",
"spacegroup": 1
},
{
"id": "mp-21703",
"created_at": "2022-09-04T14:42:10.599240Z",
"structure_string": "Na12 Ti4 P12 N4 O36\n1.0\n9.629697 0.000000 0.000000\n0.000000 9.629697 0.000000\n0.000000 0.000000 9.629697\nNa Ti P N O\n12 4 12 4 36\ndirect\n0.741312 0.741312 0.741312 Na\n0.642429 0.857571 0.142429 Na\n0.357571 0.357571 0.357571 Na\n0.944421 0.944421 0.944421 Na\n0.555579 0.055579 0.444421 Na\n0.444421 0.555579 0.055579 Na\n0.055579 0.444421 0.555579 Na\n0.258688 0.241312 0.758688 Na\n0.142429 0.642429 0.857571 Na\n0.241312 0.758688 0.258688 Na\n0.758688 0.258688 0.241312 Na\n0.857571 0.142429 0.642429 Na\n0.331177 0.831177 0.668823 Ti\n0.831177 0.668823 0.331177 Ti\n0.168823 0.168823 0.168823 Ti\n0.668823 0.331177 0.831177 Ti\n0.583006 0.004031 0.836356 P\n0.836356 0.583006 0.004031 P\n0.663644 0.416994 0.504031 P\n0.083006 0.495969 0.163644 P\n0.163644 0.083006 0.495969 P\n0.916994 0.995969 0.336356 P\n0.416994 0.504031 0.663644 P\n0.336356 0.916994 0.995969 P\n0.504031 0.663644 0.416994 P\n0.995969 0.336356 0.916994 P\n0.004031 0.836356 0.583006 P\n0.495969 0.163644 0.083006 P\n0.050726 0.949274 0.449274 N\n0.550726 0.550726 0.550726 N\n0.949274 0.449274 0.050726 N\n0.449274 0.050726 0.949274 N\n0.124315 0.363107 0.242765 O\n0.800035 0.062312 0.418364 O\n0.081636 0.199965 0.562312 O\n0.199965 0.562312 0.081636 O\n0.581636 0.300035 0.437688 O\n0.918364 0.699965 0.937688 O\n0.699965 0.937688 0.918364 O\n0.937688 0.918364 0.699965 O\n0.363107 0.242765 0.124315 O\n0.863107 0.257235 0.875685 O\n0.636893 0.742765 0.375685 O\n0.257235 0.875685 0.863107 O\n0.478033 0.400803 0.770665 O\n0.875685 0.863107 0.257235 O\n0.242765 0.124315 0.363107 O\n0.300035 0.437688 0.581636 O\n0.742765 0.375685 0.636893 O\n0.757235 0.624315 0.136893 O\n0.624315 0.136893 0.757235 O\n0.136893 0.757235 0.624315 O\n0.599197 0.270665 0.021967 O\n0.099197 0.229335 0.978033 O\n0.400803 0.770665 0.478033 O\n0.229335 0.978033 0.099197 O\n0.562312 0.081636 0.199965 O\n0.418364 0.800035 0.062312 O\n0.437688 0.581636 0.300035 O\n0.062312 0.418364 0.800035 O\n0.900803 0.729335 0.521967 O\n0.521967 0.900803 0.729335 O\n0.729335 0.521967 0.900803 O\n0.770665 0.478033 0.400803 O\n0.021967 0.599197 0.270665 O\n0.270665 0.021967 0.599197 O\n0.978033 0.099197 0.229335 O\n0.375685 0.636893 0.742765 O\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Na",
"Ti",
"P",
"N",
"O"
],
"chemical_system": "N-Na-O-P-Ti",
"density": 2.735485434613344,
"density_atomic": 0.0761501996195181,
"volume": 892.9720518102342,
"volume_molar": 7.908240280510651,
"formula_full": "Na12 Ti4 P12 N4 O36",
"formula_reduced": "Na3TiP3NO9",
"formula_anonymous": "ABC3D3E9",
"energy": -498.81788843,
"energy_per_atom": -7.335557182794117,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.64188843,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9301135,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.910000Z",
"spacegroup": 198
},
{
"id": "mp-1023141",
"created_at": "2022-09-04T14:40:18.159651Z",
"structure_string": "Mg12 Mn2 Zn2\n1.0\n4.919630 0.000000 0.000000\n0.000000 6.155768 0.000000\n0.000000 0.000000 10.670992\nMg Mn Zn\n12 2 2\ndirect\n0.000000 0.255831 0.085579 Mg\n0.000000 0.744169 0.085579 Mg\n0.000000 0.000000 0.333459 Mg\n0.500000 0.743120 0.412576 Mg\n0.500000 0.256880 0.412576 Mg\n0.500000 0.000000 0.167160 Mg\n0.000000 0.755831 0.585579 Mg\n0.000000 0.244169 0.585579 Mg\n0.000000 0.500000 0.833459 Mg\n0.500000 0.243120 0.912576 Mg\n0.500000 0.756880 0.912576 Mg\n0.500000 0.500000 0.667160 Mg\n0.000000 0.500000 0.329526 Mn\n0.000000 0.000000 0.829526 Mn\n0.500000 0.500000 0.173545 Zn\n0.500000 0.000000 0.673545 Zn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Zn"
],
"chemical_system": "Mg-Mn-Zn",
"density": 2.7354590221688055,
"density_atomic": 0.04951086380992873,
"volume": 323.1613987068312,
"volume_molar": 12.163271445068872,
"formula_full": "Mg12 Mn2 Zn2",
"formula_reduced": "Mg6MnZn",
"formula_anonymous": "ABC6",
"energy": -38.66913461,
"energy_per_atom": -2.416820913125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.66913461,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.3611562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.279000Z",
"spacegroup": 38
},
{
"id": "mp-753818",
"created_at": "2022-09-04T14:46:06.255131Z",
"structure_string": "Li6 Fe4 S8\n1.0\n4.445667 5.715084 0.000000\n-4.445667 5.715084 0.000000\n0.000000 0.017709 6.230577\nLi Fe S\n6 4 8\ndirect\n0.245480 0.991505 0.035715 Li\n0.991505 0.245480 0.535715 Li\n0.605587 0.394413 0.250000 Li\n0.394413 0.605587 0.750000 Li\n0.008495 0.754520 0.464285 Li\n0.754520 0.008495 0.964285 Li\n0.573888 0.833848 0.407581 Fe\n0.833848 0.573888 0.907581 Fe\n0.166152 0.426112 0.092419 Fe\n0.426112 0.166152 0.592419 Fe\n0.555930 0.746512 0.056575 S\n0.746512 0.555930 0.556575 S\n0.937592 0.265944 0.022840 S\n0.265944 0.937592 0.522840 S\n0.734056 0.062408 0.477160 S\n0.062408 0.734056 0.977160 S\n0.253488 0.444070 0.443425 S\n0.444070 0.253488 0.943425 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Fe",
"S"
],
"chemical_system": "Fe-Li-S",
"density": 2.7354192957223904,
"density_atomic": 0.05685317129433545,
"volume": 316.6050299430425,
"volume_molar": 10.592444753561205,
"formula_full": "Li6 Fe4 S8",
"formula_reduced": "Li3(FeS2)2",
"formula_anonymous": "A2B3C4",
"energy": -95.99650365,
"energy_per_atom": -5.333139091666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.97250365,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.6145373,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.441000Z",
"spacegroup": 15
},
{
"id": "mp-1185851",
"created_at": "2022-09-04T14:40:59.988739Z",
"structure_string": "Mg1 C1\n1.0\n2.803969 0.000000 0.000000\n0.000000 2.803969 0.000000\n0.000000 0.000000 2.803969\nMg C\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 C\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mg",
"C"
],
"chemical_system": "C-Mg",
"density": 2.73541921714692,
"density_atomic": 0.09072153128790303,
"volume": 22.045483267395902,
"volume_molar": 6.638050167924142,
"formula_full": "Mg1 C1",
"formula_reduced": "MgC",
"formula_anonymous": "AB",
"energy": -8.35655274,
"energy_per_atom": -4.17827637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.35655274,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002688,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.631000Z",
"spacegroup": 221
},
{
"id": "mp-727410",
"created_at": "2022-09-04T14:43:58.948207Z",
"structure_string": "K4 Sn2 Cl8 O2\n1.0\n4.170758 0.000000 0.000000\n0.000000 8.584374 0.000000\n0.000000 0.000000 12.028623\nK Sn Cl O\n4 2 8 2\ndirect\n0.500000 0.067366 0.646457 K\n0.500000 0.432634 0.146457 K\n0.500000 0.932634 0.353543 K\n0.500000 0.567366 0.853543 K\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.000000 0.371967 0.696830 Cl\n0.000000 0.128033 0.196830 Cl\n0.000000 0.628033 0.303170 Cl\n0.000000 0.871967 0.803170 Cl\n0.500000 0.316348 0.435943 Cl\n0.500000 0.183652 0.935943 Cl\n0.500000 0.683652 0.564057 Cl\n0.500000 0.816348 0.064057 Cl\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"K",
"Sn",
"Cl",
"O"
],
"chemical_system": "Cl-K-O-Sn",
"density": 2.735412232701047,
"density_atomic": 0.03715185021937271,
"volume": 430.6649576137894,
"volume_molar": 16.20953121968546,
"formula_full": "K4 Sn2 Cl8 O2",
"formula_reduced": "K2SnCl4O",
"formula_anonymous": "ABC2D4",
"energy": -61.09057433,
"energy_per_atom": -3.818160895625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.80457433,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4878614,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.649000Z",
"spacegroup": 55
},
{
"id": "mp-1200860",
"created_at": "2022-09-04T14:42:58.244461Z",
"structure_string": "Na4 Sc4 P8 O28\n1.0\n5.362762 0.000000 0.000000\n0.000000 8.967830 0.000000\n0.000000 5.906166 12.213134\nNa Sc P O\n4 4 8 28\ndirect\n0.731040 0.450730 0.689814 Na\n0.768960 0.450730 0.189814 Na\n0.268960 0.549270 0.310186 Na\n0.231040 0.549270 0.810186 Na\n0.761619 0.260115 0.972524 Sc\n0.738381 0.260115 0.472524 Sc\n0.238381 0.739885 0.027476 Sc\n0.261619 0.739885 0.527476 Sc\n0.723810 0.681056 0.883527 P\n0.776190 0.681056 0.383527 P\n0.276190 0.318944 0.116473 P\n0.223810 0.318944 0.616473 P\n0.754058 0.831717 0.147013 P\n0.745942 0.831717 0.647013 P\n0.245942 0.168283 0.852987 P\n0.254058 0.168283 0.352987 P\n0.995220 0.254747 0.846903 O\n0.504780 0.254747 0.346903 O\n0.004780 0.745253 0.153097 O\n0.495220 0.745253 0.653097 O\n0.461990 0.272202 0.865224 O\n0.038010 0.272202 0.365224 O\n0.538010 0.727798 0.134776 O\n0.961990 0.727798 0.634776 O\n0.745786 0.011430 0.063641 O\n0.754214 0.011430 0.563641 O\n0.254214 0.988570 0.936359 O\n0.245786 0.988570 0.436359 O\n0.772849 0.523967 0.867349 O\n0.727151 0.523967 0.367349 O\n0.227151 0.476033 0.132651 O\n0.272849 0.476033 0.632651 O\n0.718919 0.834646 0.265223 O\n0.781081 0.834646 0.765223 O\n0.281081 0.165354 0.734777 O\n0.218919 0.165354 0.234777 O\n0.905266 0.702230 0.962178 O\n0.594734 0.702230 0.462178 O\n0.094734 0.297770 0.037822 O\n0.405266 0.297770 0.537822 O\n0.449751 0.691015 0.912301 O\n0.050249 0.691015 0.412301 O\n0.550249 0.308985 0.087699 O\n0.949751 0.308985 0.587699 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Na",
"Sc",
"P",
"O"
],
"chemical_system": "Na-O-P-Sc",
"density": 2.735408581187519,
"density_atomic": 0.0749117019540105,
"volume": 587.3581677134008,
"volume_molar": 8.038985369331334,
"formula_full": "Na4 Sc4 P8 O28",
"formula_reduced": "NaScP2O7",
"formula_anonymous": "ABC2D7",
"energy": -347.29217425,
"energy_per_atom": -7.893003960227273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.05617425,
"band_gap": 4.791499999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.584000Z",
"spacegroup": 14
},
{
"id": "mp-771145",
"created_at": "2022-09-04T14:41:55.123682Z",
"structure_string": "Li8 Ni4 C4 S4 O28\n1.0\n0.288190 6.412034 4.981691\n0.288326 -6.412402 4.982147\n8.705924 -0.000088 0.276066\nLi Ni C S O\n8 4 4 4 28\ndirect\n0.367084 0.849646 0.191843 Li\n0.867094 0.349669 0.191797 Li\n0.599680 0.617142 0.191795 Li\n0.099699 0.117146 0.191859 Li\n0.632945 0.150300 0.808117 Li\n0.132859 0.650273 0.807968 Li\n0.400269 0.382852 0.808079 Li\n0.900316 0.882817 0.808028 Li\n0.263850 0.513734 0.350256 Ni\n0.736195 0.486271 0.649662 Ni\n0.763765 0.013754 0.350408 Ni\n0.236238 0.986310 0.649677 Ni\n0.740625 0.990610 0.067514 C\n0.240526 0.490547 0.067481 C\n0.259464 0.009428 0.932500 C\n0.759480 0.509427 0.932452 C\n0.494089 0.244094 0.416715 S\n0.994160 0.744091 0.416687 S\n0.505789 0.755796 0.583307 S\n0.005851 0.255915 0.583391 S\n0.272195 0.022172 0.076560 O\n0.772225 0.522213 0.076518 O\n0.727831 0.977781 0.923482 O\n0.227725 0.477771 0.923457 O\n0.858575 0.108657 0.123297 O\n0.358547 0.608538 0.123261 O\n0.141494 0.891464 0.876670 O\n0.641476 0.391473 0.876694 O\n0.636625 0.886615 0.172015 O\n0.136539 0.386541 0.172025 O\n0.363530 0.113510 0.828018 O\n0.863472 0.613468 0.827952 O\n0.454654 0.704650 0.427895 O\n0.954696 0.204636 0.427996 O\n0.545295 0.295298 0.572117 O\n0.045347 0.795325 0.572097 O\n0.343966 0.093973 0.437860 O\n0.844098 0.593954 0.438011 O\n0.655876 0.905853 0.562171 O\n0.155927 0.406106 0.561976 O\n0.450771 0.385654 0.325878 O\n0.950762 0.885658 0.325895 O\n0.635679 0.200773 0.325871 O\n0.135668 0.700771 0.325732 O\n0.364263 0.799200 0.674136 O\n0.864267 0.299217 0.674224 O\n0.549153 0.614272 0.674181 O\n0.049367 0.114633 0.674475 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Ni",
"C",
"S",
"O"
],
"chemical_system": "C-Li-Ni-O-S",
"density": 2.73540831746259,
"density_atomic": 0.08645477684338883,
"volume": 555.2035613596121,
"volume_molar": 6.96565416033517,
"formula_full": "Li8 Ni4 C4 S4 O28",
"formula_reduced": "Li2NiCSO7",
"formula_anonymous": "ABCD2E7",
"energy": -325.27701584,
"energy_per_atom": -6.776604496666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.87701584,
"band_gap": 3.2596,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.799000Z",
"spacegroup": 11
}
]
}