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=12119",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=12117",
"results": [
{
"id": "mp-1183892",
"created_at": "2022-09-04T14:48:28.607896Z",
"structure_string": "Eu2 Cl4\n1.0\n6.719512 0.000000 0.000000\n0.000000 6.719512 0.000000\n0.000000 0.000000 4.425397\nEu Cl\n2 4\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.303888 0.303888 0.000000 Cl\n0.696112 0.696112 0.000000 Cl\n0.196112 0.803888 0.500000 Cl\n0.803888 0.196112 0.500000 Cl\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Eu",
"Cl"
],
"chemical_system": "Cl-Eu",
"density": 3.7042731301581013,
"density_atomic": 0.03002780214161655,
"volume": 199.8148239988699,
"volume_molar": 20.055216600930347,
"formula_full": "Eu2 Cl4",
"formula_reduced": "EuCl2",
"formula_anonymous": "AB2",
"energy": -44.58163304,
"energy_per_atom": -7.430272173333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.12563304,
"band_gap": 1.2108999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9995491,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:43.215000Z",
"spacegroup": 136
},
{
"id": "mp-1102874",
"created_at": "2022-09-04T14:48:28.610262Z",
"structure_string": "Ca3 Cl2 O6\n1.0\n3.244631 -5.619866 0.000000\n3.244631 5.619866 0.000000\n0.000000 0.000000 5.827381\nCa Cl O\n3 2 6\ndirect\n0.327349 0.327349 0.013116 Ca\n0.672651 0.000000 0.013116 Ca\n0.000000 0.672651 0.013116 Ca\n0.333333 0.666667 0.507955 Cl\n0.666667 0.333333 0.507955 Cl\n0.000000 0.000000 0.850308 O\n0.333333 0.666667 0.790840 O\n0.666667 0.333333 0.790840 O\n0.661815 0.661815 0.146647 O\n0.338185 0.000000 0.146647 O\n0.000000 0.338185 0.146647 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ca",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-O",
"density": 2.2435857122394443,
"density_atomic": 0.05176044509853144,
"volume": 212.51749244158054,
"volume_molar": 11.634638667685765,
"formula_full": "Ca3 Cl2 O6",
"formula_reduced": "Ca3(ClO3)2",
"formula_anonymous": "A2B3C6",
"energy": -57.24934787,
"energy_per_atom": -5.20448617,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.12734787,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0038157,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:44.605000Z",
"spacegroup": 157
},
{
"id": "mp-1245450",
"created_at": "2022-09-04T14:48:28.614001Z",
"structure_string": "Ca32 Mn12 N36\n1.0\n7.189575 0.000000 -0.004771\n0.000000 10.120092 0.000000\n-5.002530 0.000000 17.314518\nCa Mn N\n32 12 36\ndirect\n0.516843 0.873299 0.076105 Ca\n0.483157 0.373299 0.423895 Ca\n0.483157 0.126701 0.923895 Ca\n0.516843 0.626701 0.576105 Ca\n0.522430 0.126616 0.581072 Ca\n0.477570 0.626616 0.918928 Ca\n0.477570 0.873384 0.418928 Ca\n0.522430 0.373384 0.081072 Ca\n0.721529 0.875042 0.716619 Ca\n0.278471 0.375042 0.783381 Ca\n0.278471 0.124958 0.283381 Ca\n0.721529 0.624958 0.216619 Ca\n0.749741 0.364767 0.729969 Ca\n0.250259 0.864767 0.770031 Ca\n0.250259 0.635233 0.270031 Ca\n0.749741 0.135233 0.229969 Ca\n0.775913 0.381180 0.929251 Ca\n0.224087 0.881180 0.570749 Ca\n0.224087 0.618820 0.070749 Ca\n0.775913 0.118820 0.429251 Ca\n0.924107 0.120908 0.854230 Ca\n0.075893 0.620908 0.645770 Ca\n0.075893 0.879092 0.145770 Ca\n0.924107 0.379092 0.354230 Ca\n0.016183 0.120346 0.646137 Ca\n0.983817 0.620346 0.853863 Ca\n0.983817 0.879654 0.353863 Ca\n0.016183 0.379654 0.146137 Ca\n0.188884 0.370905 0.549711 Ca\n0.811116 0.870905 0.950289 Ca\n0.811116 0.629095 0.450289 Ca\n0.188884 0.129095 0.049711 Ca\n0.541111 0.124000 0.745074 Mn\n0.458889 0.624000 0.754926 Mn\n0.458889 0.876000 0.254927 Mn\n0.541111 0.376000 0.245073 Mn\n0.799475 0.867474 0.561556 Mn\n0.200525 0.367474 0.938444 Mn\n0.200525 0.132526 0.438444 Mn\n0.799475 0.632526 0.061556 Mn\n0.795462 0.382865 0.569722 Mn\n0.204538 0.882865 0.930278 Mn\n0.204538 0.617135 0.430278 Mn\n0.795462 0.117135 0.069722 Mn\n0.559981 0.377696 0.578127 N\n0.440019 0.877696 0.921873 N\n0.440019 0.622304 0.421873 N\n0.559981 0.122304 0.078127 N\n0.575078 0.232671 0.819102 N\n0.424922 0.732671 0.680898 N\n0.424922 0.767329 0.180898 N\n0.575078 0.267329 0.319102 N\n0.829086 0.116028 0.977844 N\n0.170914 0.616028 0.522156 N\n0.170914 0.883972 0.022156 N\n0.829086 0.383972 0.477844 N\n0.563589 0.880695 0.564049 N\n0.436411 0.380695 0.935951 N\n0.436411 0.119305 0.435951 N\n0.563589 0.619305 0.064049 N\n0.753224 0.115518 0.713458 N\n0.246777 0.615518 0.786542 N\n0.246777 0.884482 0.286542 N\n0.753224 0.384482 0.213458 N\n0.005129 0.374103 0.650827 N\n0.994871 0.874103 0.849173 N\n0.994871 0.625897 0.349173 N\n0.005129 0.125897 0.150827 N\n0.021269 0.355007 0.849661 N\n0.978731 0.855007 0.650339 N\n0.978731 0.644993 0.150339 N\n0.021269 0.144993 0.349661 N\n0.149937 0.129204 0.525523 N\n0.850063 0.629204 0.974477 N\n0.850063 0.870796 0.474477 N\n0.149937 0.370796 0.025523 N\n0.341997 0.042067 0.693228 N\n0.658003 0.542067 0.806772 N\n0.658003 0.957933 0.306772 N\n0.341997 0.457933 0.193228 N\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"N"
],
"chemical_system": "Ca-Mn-N",
"density": 3.2247023026216715,
"density_atomic": 0.0635148352659147,
"volume": 1259.5482561683048,
"volume_molar": 9.481471115822586,
"formula_full": "Ca32 Mn12 N36",
"formula_reduced": "Ca8(MnN3)3",
"formula_anonymous": "A3B8C9",
"energy": -553.76895733,
"energy_per_atom": -6.922111966625001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -540.77295733,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0015443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:24.996000Z",
"spacegroup": 14
},
{
"id": "mp-1209040",
"created_at": "2022-09-04T14:48:28.614722Z",
"structure_string": "Sm12 Sc8 Al12 O48\n1.0\n-6.290805 6.290805 6.290805\n6.290805 -6.290805 6.290805\n6.290805 6.290805 -6.290805\nSm Sc Al O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Sm\n0.750000 0.625000 0.875000 Sm\n0.750000 0.125000 0.375000 Sm\n0.125000 0.250000 0.375000 Sm\n0.375000 0.750000 0.125000 Sm\n0.250000 0.875000 0.625000 Sm\n0.875000 0.750000 0.625000 Sm\n0.625000 0.250000 0.875000 Sm\n0.375000 0.125000 0.250000 Sm\n0.625000 0.875000 0.750000 Sm\n0.125000 0.375000 0.750000 Sm\n0.875000 0.625000 0.250000 Sm\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.250000 0.625000 0.375000 Al\n0.750000 0.375000 0.625000 Al\n0.750000 0.875000 0.125000 Al\n0.375000 0.250000 0.625000 Al\n0.625000 0.750000 0.375000 Al\n0.250000 0.125000 0.875000 Al\n0.125000 0.750000 0.875000 Al\n0.875000 0.250000 0.125000 Al\n0.625000 0.375000 0.250000 Al\n0.375000 0.625000 0.750000 Al\n0.875000 0.125000 0.750000 Al\n0.125000 0.875000 0.250000 Al\n0.477987 0.376934 0.289270 O\n0.522013 0.623066 0.710730 O\n0.587664 0.188718 0.210730 O\n0.912336 0.123066 0.601054 O\n0.289270 0.477987 0.376934 O\n0.311282 0.912336 0.289270 O\n0.412336 0.811282 0.789270 O\n0.087664 0.876934 0.398946 O\n0.710730 0.522013 0.623066 O\n0.688718 0.087664 0.710730 O\n0.022013 0.311282 0.898946 O\n0.210731 0.587664 0.188718 O\n0.123066 0.022013 0.210730 O\n0.977987 0.688718 0.101054 O\n0.789270 0.412336 0.811282 O\n0.876934 0.977987 0.789270 O\n0.601054 0.912336 0.123066 O\n0.188718 0.477987 0.601054 O\n0.398946 0.087664 0.876934 O\n0.811282 0.522013 0.398946 O\n0.898946 0.022013 0.311282 O\n0.376934 0.587664 0.898946 O\n0.101054 0.977987 0.688718 O\n0.623066 0.412336 0.101054 O\n0.376934 0.289270 0.477987 O\n0.587664 0.898946 0.376934 O\n0.623066 0.710730 0.522013 O\n0.412336 0.101054 0.623066 O\n0.123066 0.601054 0.912336 O\n0.022013 0.210730 0.123066 O\n0.876934 0.398946 0.087664 O\n0.977987 0.789269 0.876934 O\n0.311282 0.898946 0.022013 O\n0.912336 0.289270 0.311282 O\n0.688718 0.101054 0.977987 O\n0.087664 0.710730 0.688718 O\n0.188718 0.210730 0.587664 O\n0.477987 0.601054 0.188718 O\n0.811282 0.789270 0.412336 O\n0.522013 0.398946 0.811282 O\n0.289270 0.311282 0.912336 O\n0.710730 0.688718 0.087664 O\n0.210730 0.123066 0.022013 O\n0.789270 0.876934 0.977987 O\n0.898946 0.376934 0.587664 O\n0.101054 0.623066 0.412336 O\n0.601054 0.188718 0.477987 O\n0.398946 0.811282 0.522013 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Sm",
"Sc",
"Al",
"O"
],
"chemical_system": "Al-O-Sc-Sm",
"density": 5.428965452880878,
"density_atomic": 0.08033620750068585,
"volume": 995.8149941210136,
"volume_molar": 7.496172581894146,
"formula_full": "Sm12 Sc8 Al12 O48",
"formula_reduced": "Sm3Sc2Al3O12",
"formula_anonymous": "A2B3C3D12",
"energy": -692.85221036,
"energy_per_atom": -8.6606526295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -659.87621036,
"band_gap": 4.316,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0070327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:19.014000Z",
"spacegroup": 230
},
{
"id": "mp-706225",
"created_at": "2022-09-04T14:48:28.616194Z",
"structure_string": "Sr6 La2 Mn4 W4 O24\n1.0\n5.817352 0.000000 0.000000\n0.000000 5.794942 0.000000\n0.000000 0.081903 16.176460\nSr La Mn W O\n6 2 4 4 24\ndirect\n0.022653 0.233122 0.999481 Sr\n0.021638 0.241049 0.501373 Sr\n0.477335 0.741289 0.755235 Sr\n0.522653 0.766878 0.000519 Sr\n0.521638 0.758951 0.498627 Sr\n0.977335 0.258711 0.244765 Sr\n0.470289 0.738455 0.241447 La\n0.970289 0.261545 0.758553 La\n0.000045 0.747548 0.877508 Mn\n0.998124 0.751184 0.374501 Mn\n0.500045 0.252452 0.122492 Mn\n0.498124 0.248816 0.625499 Mn\n0.998752 0.752996 0.124915 W\n0.000047 0.750247 0.624284 W\n0.498752 0.247004 0.875085 W\n0.500047 0.249753 0.375716 W\n0.986612 0.671228 0.506946 O\n0.986509 0.666333 0.010187 O\n0.779102 0.018407 0.106944 O\n0.781107 0.999776 0.603664 O\n0.771226 0.033742 0.892777 O\n0.757185 0.040931 0.398097 O\n0.725523 0.540373 0.153266 O\n0.749783 0.530173 0.648597 O\n0.732190 0.503993 0.847801 O\n0.711326 0.508770 0.352165 O\n0.518751 0.172643 0.754761 O\n0.511805 0.158293 0.259326 O\n0.486612 0.328772 0.493054 O\n0.486509 0.333667 0.989813 O\n0.281107 0.000224 0.396336 O\n0.279102 0.981593 0.893056 O\n0.271226 0.966258 0.107223 O\n0.257185 0.959069 0.601903 O\n0.249783 0.469827 0.351403 O\n0.225523 0.459627 0.846734 O\n0.232190 0.496007 0.152199 O\n0.211326 0.491230 0.647835 O\n0.018751 0.827357 0.245239 O\n0.011805 0.841707 0.740674 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mn",
"W",
"O"
],
"chemical_system": "La-Mn-O-Sr-W",
"density": 6.524362674381902,
"density_atomic": 0.07335032904440088,
"volume": 545.3281603656741,
"volume_molar": 8.210107355284856,
"formula_full": "Sr6 La2 Mn4 W4 O24",
"formula_reduced": "Sr3LaMn2(WO6)2",
"formula_anonymous": "AB2C2D3E12",
"energy": -339.80385439,
"energy_per_atom": -8.49509635975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.89185439,
"band_gap": 1.5598999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:22.172000Z",
"spacegroup": 4
},
{
"id": "mp-638586",
"created_at": "2022-09-04T14:48:28.618745Z",
"structure_string": "Te6 Pd26\n1.0\n0.000000 6.448561 6.448561\n6.448561 0.000000 6.448561\n6.448561 6.448561 0.000000\nTe Pd\n6 26\ndirect\n0.500000 0.500000 0.500000 Te\n0.625000 0.125000 0.125000 Te\n0.125000 0.125000 0.125000 Te\n0.125000 0.125000 0.625000 Te\n0.125000 0.625000 0.125000 Te\n0.750000 0.750000 0.750000 Te\n0.384711 0.384711 0.384711 Pd\n0.000000 0.000000 0.000000 Pd\n0.761956 0.761956 0.238044 Pd\n0.384711 0.384711 0.845866 Pd\n0.625000 0.625000 0.625000 Pd\n0.865289 0.404134 0.865289 Pd\n0.761956 0.238044 0.761956 Pd\n0.845866 0.384711 0.384711 Pd\n0.238044 0.238044 0.761956 Pd\n0.488044 0.488044 0.011956 Pd\n0.238044 0.761956 0.238044 Pd\n0.865289 0.865289 0.865289 Pd\n0.865289 0.865289 0.404134 Pd\n0.761956 0.238044 0.238044 Pd\n0.125000 0.625000 0.625000 Pd\n0.011956 0.488044 0.488044 Pd\n0.250000 0.250000 0.250000 Pd\n0.011956 0.011956 0.488044 Pd\n0.011956 0.488044 0.011956 Pd\n0.625000 0.625000 0.125000 Pd\n0.488044 0.011956 0.011956 Pd\n0.488044 0.011956 0.488044 Pd\n0.404134 0.865289 0.865289 Pd\n0.384711 0.845866 0.384711 Pd\n0.238044 0.761956 0.761956 Pd\n0.625000 0.125000 0.625000 Pd\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Te",
"Pd"
],
"chemical_system": "Pd-Te",
"density": 10.937430187845424,
"density_atomic": 0.05966663496123155,
"volume": 536.3131341459432,
"volume_molar": 10.092978703948852,
"formula_full": "Te6 Pd26",
"formula_reduced": "Te3Pd13",
"formula_anonymous": "A3B13",
"energy": -160.7022386,
"energy_per_atom": -5.02194495625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.7022386,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0745197,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:24.956000Z",
"spacegroup": 227
},
{
"id": "mp-1203968",
"created_at": "2022-09-04T14:48:28.624062Z",
"structure_string": "Ca2 Al4 Si12 O42\n1.0\n17.128188 0.000000 0.000000\n0.000000 7.399031 0.000000\n0.000000 2.327588 7.283352\nCa Al Si O\n2 4 12 42\ndirect\n0.764983 0.179847 0.302791 Ca\n0.264983 0.820153 0.697209 Ca\n0.636073 0.594813 0.250224 Al\n0.136073 0.405187 0.749776 Al\n0.900356 0.258124 0.930714 Al\n0.400356 0.741876 0.069286 Al\n0.976181 0.639915 0.654630 Si\n0.476181 0.360085 0.345370 Si\n0.628824 0.623936 0.665775 Si\n0.128824 0.376064 0.334225 Si\n0.760516 0.530435 0.970152 Si\n0.260516 0.469565 0.029848 Si\n0.561092 0.875341 0.872235 Si\n0.061092 0.124659 0.127765 Si\n0.893127 0.831470 0.904306 Si\n0.393127 0.168530 0.095694 Si\n0.503912 0.287061 0.754166 Si\n0.003912 0.712939 0.245834 Si\n0.570586 0.398273 0.310080 O\n0.070586 0.601727 0.689920 O\n0.654803 0.656263 0.453142 O\n0.154803 0.343737 0.546858 O\n0.718699 0.495812 0.171384 O\n0.218699 0.504188 0.828616 O\n0.603688 0.781619 0.066611 O\n0.103688 0.218381 0.933389 O\n0.945439 0.807692 0.734529 O\n0.445439 0.192308 0.265471 O\n0.931669 0.441908 0.743585 O\n0.431669 0.558092 0.256415 O\n0.959377 0.716968 0.432966 O\n0.459377 0.283032 0.567034 O\n0.699526 0.527325 0.807376 O\n0.199526 0.472675 0.192624 O\n0.605097 0.824189 0.701525 O\n0.105097 0.175811 0.298475 O\n0.554221 0.481080 0.715893 O\n0.054221 0.518920 0.284107 O\n0.808396 0.728110 0.903222 O\n0.308396 0.271890 0.096778 O\n0.814532 0.337470 0.017107 O\n0.314532 0.662530 0.982893 O\n0.970225 0.202746 0.111428 O\n0.470225 0.797254 0.888572 O\n0.562954 0.106301 0.824286 O\n0.062954 0.893699 0.175714 O\n0.878323 0.050571 0.881421 O\n0.378323 0.949429 0.118579 O\n0.936955 0.715102 0.096015 O\n0.436955 0.284898 0.903985 O\n0.746454 0.232948 0.632573 O\n0.246454 0.767052 0.367427 O\n0.773094 0.850124 0.321700 O\n0.273094 0.149876 0.678300 O\n0.793992 0.361517 0.564941 O\n0.293992 0.638483 0.435059 O\n0.625248 0.120993 0.333081 O\n0.125248 0.879007 0.666919 O\n0.903761 0.089510 0.367599 O\n0.403761 0.910490 0.632401 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 2.1535540518878293,
"density_atomic": 0.06500304222802489,
"volume": 923.0337218606684,
"volume_molar": 9.264398332119391,
"formula_full": "Ca2 Al4 Si12 O42",
"formula_reduced": "CaAl2(Si2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -425.40784418,
"energy_per_atom": -7.090130736333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -418.64584418,
"band_gap": 0.384,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0040223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:18.085000Z",
"spacegroup": 4
},
{
"id": "mp-576",
"created_at": "2022-09-04T14:48:28.624188Z",
"structure_string": "B13 C2\n1.0\n4.357850 -2.829631 0.000000\n4.357850 2.829631 0.000000\n2.520518 0.000000 4.543639\nB C\n13 2\ndirect\n0.500000 0.500000 0.500000 B\n0.318452 0.803502 0.803502 B\n0.803502 0.803502 0.318452 B\n0.803502 0.318452 0.803502 B\n0.196498 0.681548 0.196498 B\n0.681548 0.196498 0.196498 B\n0.196498 0.196498 0.681548 B\n0.323576 0.007874 0.007874 B\n0.007874 0.007874 0.323576 B\n0.007874 0.323576 0.007874 B\n0.992126 0.676424 0.992126 B\n0.676424 0.992126 0.992126 B\n0.992126 0.992126 0.676424 B\n0.619079 0.619079 0.619079 C\n0.380921 0.380921 0.380921 C\n",
"nsites": 15,
"nelements": 2,
"elements": [
"B",
"C"
],
"chemical_system": "B-C",
"density": 2.4386478532291345,
"density_atomic": 0.13386139992573842,
"volume": 112.05620147646349,
"volume_molar": 4.498788122147887,
"formula_full": "B13 C2",
"formula_reduced": "B13C2",
"formula_anonymous": "A2B13",
"energy": -106.36292123,
"energy_per_atom": -7.090861415333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.36292123,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.78e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:49.116000Z",
"spacegroup": 166
},
{
"id": "mp-1370955",
"created_at": "2022-09-04T14:48:28.625566Z",
"structure_string": "K2 Dy4 Cu4 S9\n1.0\n1.975370 6.887162 0.000000\n-1.975370 6.887162 0.000000\n0.000000 5.376671 14.988255\nK Dy Cu S\n2 4 4 9\ndirect\n0.965465 0.980180 0.269351 K\n0.019820 0.034535 0.730649 K\n0.342828 0.349715 0.556514 Dy\n0.650285 0.657172 0.443486 Dy\n0.233845 0.236501 0.897492 Dy\n0.771652 0.767399 0.106220 Dy\n0.749035 0.762280 0.730587 Cu\n0.237720 0.250965 0.269413 Cu\n0.437600 0.427700 0.962541 Cu\n0.572111 0.573394 0.040752 Cu\n0.867158 0.863079 0.926112 S\n0.139484 0.138905 0.077842 S\n0.647442 0.658047 0.279775 S\n0.609375 0.613640 0.875476 S\n0.295815 0.307340 0.398250 S\n0.692660 0.704185 0.601750 S\n0.341953 0.352558 0.720225 S\n0.395799 0.390885 0.128327 S\n0.995288 0.004712 0.500000 S\n",
"nsites": 19,
"nelements": 4,
"elements": [
"K",
"Dy",
"Cu",
"S"
],
"chemical_system": "Cu-Dy-K-S",
"density": 5.1750323880225535,
"density_atomic": 0.04658904192930258,
"volume": 407.82122175493345,
"volume_molar": 12.926088433280965,
"formula_full": "K2 Dy4 Cu4 S9",
"formula_reduced": "K2Dy4Cu4S9",
"formula_anonymous": "A2B4C4D9",
"energy": -105.73716956,
"energy_per_atom": -5.565114187368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.21016956,
"band_gap": 0.9616000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:17.649000Z",
"spacegroup": 8
},
{
"id": "mp-757458",
"created_at": "2022-09-04T14:48:28.627881Z",
"structure_string": "Tl8 Os8 O27\n1.0\n7.374238 0.000000 0.000000\n0.000000 7.374238 0.000000\n0.000000 0.000000 10.442772\nTl Os O\n8 8 27\ndirect\n0.249071 0.500000 0.627401 Tl\n0.750929 0.500000 0.627401 Tl\n0.000000 0.763263 0.882413 Tl\n0.000000 0.236737 0.882413 Tl\n0.763263 0.000000 0.117587 Tl\n0.236737 0.000000 0.117587 Tl\n0.500000 0.249071 0.372599 Tl\n0.500000 0.750929 0.372599 Tl\n0.249755 0.000000 0.623946 Os\n0.750245 0.000000 0.623946 Os\n0.500000 0.750190 0.874013 Os\n0.500000 0.249810 0.874013 Os\n0.750190 0.500000 0.125987 Os\n0.249810 0.500000 0.125987 Os\n0.000000 0.750245 0.376054 Os\n0.000000 0.249755 0.376054 Os\n0.000000 0.000000 0.673530 O\n0.000000 0.500000 0.748453 O\n0.687459 0.194505 0.746083 O\n0.312541 0.805495 0.746083 O\n0.312541 0.194505 0.746083 O\n0.687459 0.805495 0.746083 O\n0.500000 0.500000 0.799222 O\n0.500000 0.000000 0.930475 O\n0.683698 0.316302 0.000000 O\n0.316302 0.316302 0.000000 O\n0.316302 0.683698 0.000000 O\n0.683698 0.683698 0.000000 O\n0.000000 0.500000 0.069525 O\n0.500000 0.500000 0.200778 O\n0.500000 0.000000 0.251547 O\n0.805495 0.687459 0.253917 O\n0.194505 0.312541 0.253917 O\n0.805495 0.312541 0.253917 O\n0.194505 0.687459 0.253917 O\n0.000000 0.000000 0.326470 O\n0.000000 0.500000 0.447970 O\n0.500000 0.500000 0.500000 O\n0.198750 0.198750 0.500000 O\n0.198750 0.801250 0.500000 O\n0.801250 0.198750 0.500000 O\n0.801250 0.801250 0.500000 O\n0.500000 0.000000 0.552030 O\n",
"nsites": 43,
"nelements": 3,
"elements": [
"Tl",
"Os",
"O"
],
"chemical_system": "O-Os-Tl",
"density": 10.494437675486777,
"density_atomic": 0.07572135193015261,
"volume": 567.871530340139,
"volume_molar": 7.953028579778901,
"formula_full": "Tl8 Os8 O27",
"formula_reduced": "Tl8Os8O27",
"formula_anonymous": "A8B8C27",
"energy": -300.93581752,
"energy_per_atom": -6.998507384186047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.38681752,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:51.849000Z",
"spacegroup": 115
},
{
"id": "mp-1190171",
"created_at": "2022-09-04T14:48:28.630528Z",
"structure_string": "C16\n1.0\n2.526018 0.000000 0.000000\n0.000000 4.159595 0.000000\n0.000000 0.000000 9.072088\nC\n16\ndirect\n0.750000 0.423520 0.695227 C\n0.750000 0.076480 0.195227 C\n0.250000 0.576480 0.304773 C\n0.250000 0.923520 0.804773 C\n0.250000 0.198409 0.689480 C\n0.250000 0.301591 0.189480 C\n0.750000 0.801591 0.310520 C\n0.750000 0.698409 0.810520 C\n0.250000 0.408205 0.020556 C\n0.250000 0.091795 0.520556 C\n0.750000 0.591795 0.979444 C\n0.750000 0.908205 0.479444 C\n0.250000 0.068374 0.963167 C\n0.250000 0.431626 0.463167 C\n0.750000 0.931626 0.036833 C\n0.750000 0.568374 0.536833 C\n",
"nsites": 16,
"nelements": 1,
"elements": [
"C"
],
"chemical_system": "C",
"density": 3.3476701266416686,
"density_atomic": 0.16785150513833555,
"volume": 95.3223504717073,
"volume_molar": 3.5877788257167107,
"formula_full": "C16",
"formula_reduced": "C",
"formula_anonymous": "A",
"energy": -142.97592617,
"energy_per_atom": -8.935995385625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.97592617,
"band_gap": 4.3505,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:46.210000Z",
"spacegroup": 62
},
{
"id": "mp-765621",
"created_at": "2022-09-04T14:48:28.631083Z",
"structure_string": "V4 F20\n1.0\n5.066445 0.000000 0.000000\n0.000000 5.767659 0.000000\n0.000000 0.000000 12.944237\nV F\n4 20\ndirect\n0.320283 0.110120 0.594065 V\n0.820283 0.389880 0.405935 V\n0.179717 0.889880 0.094065 V\n0.679717 0.610120 0.905935 V\n0.594002 0.091417 0.675461 F\n0.127652 0.915227 0.663492 F\n0.186101 0.360849 0.651745 F\n0.531837 0.336579 0.509671 F\n0.425549 0.902344 0.502647 F\n0.925549 0.597656 0.497353 F\n0.031837 0.163421 0.490329 F\n0.686101 0.139151 0.348255 F\n0.627652 0.584773 0.336508 F\n0.094002 0.408583 0.324539 F\n0.905998 0.908583 0.175461 F\n0.372348 0.084773 0.163492 F\n0.313899 0.639151 0.151745 F\n0.968163 0.663421 0.009671 F\n0.074451 0.097656 0.002647 F\n0.574451 0.402344 0.997353 F\n0.468163 0.836579 0.990329 F\n0.813899 0.860849 0.848255 F\n0.872348 0.415227 0.836508 F\n0.405998 0.591417 0.824539 F\n",
"nsites": 24,
"nelements": 2,
"elements": [
"V",
"F"
],
"chemical_system": "F-V",
"density": 2.5626233011973656,
"density_atomic": 0.06345003668656711,
"volume": 378.25037231351195,
"volume_molar": 9.491154102476566,
"formula_full": "V4 F20",
"formula_reduced": "VF5",
"formula_anonymous": "AB5",
"energy": -141.75727487,
"energy_per_atom": -5.906553119583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.71727487,
"band_gap": 2.8334,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:44.704000Z",
"spacegroup": 19
}
]
}