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=-formation_energy&page=10262",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=10260",
"results": [
{
"id": "mp-1187812",
"created_at": "2022-09-04T14:40:10.626770Z",
"structure_string": "Zn3\n1.0\n7.455517 -1.327022 0.000000\n7.455517 1.327022 0.000000\n7.219318 0.000000 2.286301\nZn\n3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.221996 0.221996 0.221996 Zn\n0.778004 0.778004 0.778004 Zn\n",
"nsites": 3,
"nelements": 1,
"elements": [
"Zn"
],
"chemical_system": "Zn",
"density": 7.2025879821277154,
"density_atomic": 0.06631350223921316,
"volume": 45.23965555578831,
"volume_molar": 9.08131912302911,
"formula_full": "Zn3",
"formula_reduced": "Zn",
"formula_anonymous": "A",
"energy": -3.74668138,
"energy_per_atom": -1.2488937933333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.74668138,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.19e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.328000Z",
"spacegroup": 166
},
{
"id": "mp-1188117",
"created_at": "2022-09-04T14:40:10.628940Z",
"structure_string": "Rb4 Mn6 O8\n1.0\n0.041961 0.000000 -6.074313\n0.000000 -6.814186 0.000000\n-7.813732 3.407093 1.644511\nRb Mn O\n4 6 8\ndirect\n0.501981 0.510573 0.763555 Rb\n0.998019 0.747018 0.236445 Rb\n0.498019 0.489427 0.236445 Rb\n0.001981 0.252982 0.763555 Rb\n0.250000 0.982466 0.000000 Mn\n0.750000 0.017534 0.000000 Mn\n0.409924 0.922151 0.613266 Mn\n0.090076 0.308885 0.386734 Mn\n0.590076 0.077849 0.386734 Mn\n0.909924 0.691115 0.613266 Mn\n0.454958 0.100676 0.875816 O\n0.045042 0.224860 0.124184 O\n0.545042 0.899324 0.124184 O\n0.954958 0.775140 0.875816 O\n0.210142 0.638047 0.520631 O\n0.289858 0.117416 0.479369 O\n0.789858 0.361953 0.479369 O\n0.710142 0.882584 0.520631 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Rb",
"Mn",
"O"
],
"chemical_system": "Mn-O-Rb",
"density": 4.110805011828419,
"density_atomic": 0.05573586071319117,
"volume": 322.95186204489505,
"volume_molar": 10.80478651076922,
"formula_full": "Rb4 Mn6 O8",
"formula_reduced": "Rb2Mn3O4",
"formula_anonymous": "A2B3C4",
"energy": -130.0677085,
"energy_per_atom": -7.225983805555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.5637085,
"band_gap": 0.3306,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 29.9990764,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.027000Z",
"spacegroup": 15
},
{
"id": "mp-1187022",
"created_at": "2022-09-04T14:40:10.642869Z",
"structure_string": "Sm2 Ho6\n1.0\n3.609776 -6.252315 0.000000\n3.609776 6.252315 0.000000\n0.000000 0.000000 5.727442\nSm Ho\n2 6\ndirect\n0.333333 0.666667 0.750000 Sm\n0.666667 0.333333 0.250000 Sm\n0.165434 0.330868 0.250000 Ho\n0.669132 0.834566 0.250000 Ho\n0.165434 0.834566 0.250000 Ho\n0.834566 0.669132 0.750000 Ho\n0.330868 0.165434 0.750000 Ho\n0.834566 0.165434 0.750000 Ho\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sm",
"Ho"
],
"chemical_system": "Ho-Sm",
"density": 8.287597333458464,
"density_atomic": 0.030944123664659852,
"volume": 258.530507656176,
"volume_molar": 19.461338848246868,
"formula_full": "Sm2 Ho6",
"formula_reduced": "SmHo3",
"formula_anonymous": "AB3",
"energy": -36.79027686,
"energy_per_atom": -4.5987846075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.79027686,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0326849,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.563000Z",
"spacegroup": 194
},
{
"id": "mp-777417",
"created_at": "2022-09-04T14:40:10.607236Z",
"structure_string": "Li4 Ti5 Mn3 O16\n1.0\n2.947096 5.298045 0.000000\n-2.947096 5.298045 0.000000\n0.000000 0.336787 9.652537\nLi Ti Mn O\n4 5 3 16\ndirect\n0.655380 0.655380 0.100373 Li\n0.998140 0.998140 0.008571 Li\n0.007294 0.007294 0.506307 Li\n0.335162 0.335162 0.599451 Li\n0.173624 0.173624 0.267101 Ti\n0.349849 0.843397 0.778132 Ti\n0.664728 0.664728 0.500125 Ti\n0.843397 0.349849 0.778132 Ti\n0.339804 0.339804 0.002495 Ti\n0.833789 0.833789 0.792517 Mn\n0.166513 0.659426 0.290698 Mn\n0.659426 0.166513 0.290698 Mn\n0.349919 0.839092 0.408838 O\n0.522777 0.522777 0.662823 O\n0.651016 0.651016 0.895028 O\n0.010083 0.010083 0.695510 O\n0.999226 0.999226 0.199606 O\n0.839092 0.349919 0.408838 O\n0.501542 0.963815 0.656261 O\n0.963815 0.501542 0.656261 O\n0.166766 0.166766 0.898131 O\n0.838861 0.838861 0.411098 O\n0.025323 0.463889 0.154391 O\n0.463889 0.025323 0.154391 O\n0.328168 0.328168 0.388777 O\n0.182490 0.659857 0.913575 O\n0.469749 0.469749 0.160455 O\n0.659857 0.182490 0.913575 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.78961632208602,
"density_atomic": 0.09289164096601142,
"volume": 301.42647614810744,
"volume_molar": 6.4829738148381635,
"formula_full": "Li4 Ti5 Mn3 O16",
"formula_reduced": "Li4Ti5Mn3O16",
"formula_anonymous": "A3B4C5D16",
"energy": -234.39908595,
"energy_per_atom": -8.371395926785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.40308595,
"band_gap": 0.3997000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0012886,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.246000Z",
"spacegroup": 8
},
{
"id": "mp-83",
"created_at": "2022-09-04T14:40:10.623824Z",
"structure_string": "S56\n1.0\n6.677540 0.000000 0.000000\n0.000000 16.643974 0.000000\n0.000000 15.732278 16.677552\nS\n56\ndirect\n0.084379 0.697093 0.786514 S\n0.584379 0.302907 0.713486 S\n0.915621 0.302907 0.213486 S\n0.415621 0.697093 0.286514 S\n0.813808 0.955757 0.426855 S\n0.313808 0.044243 0.073145 S\n0.186192 0.044243 0.573145 S\n0.686192 0.955757 0.926855 S\n0.125190 0.761166 0.417384 S\n0.625190 0.238834 0.082616 S\n0.874810 0.238834 0.582616 S\n0.374810 0.761166 0.917384 S\n0.131415 0.941607 0.441832 S\n0.631415 0.058393 0.058168 S\n0.868585 0.058393 0.558168 S\n0.368585 0.941607 0.941832 S\n0.245171 0.900304 0.319460 S\n0.745171 0.099696 0.180540 S\n0.754829 0.099696 0.680540 S\n0.254829 0.900304 0.819460 S\n0.251179 0.017982 0.336013 S\n0.751179 0.982018 0.163987 S\n0.748821 0.982018 0.663987 S\n0.248821 0.017982 0.836013 S\n0.173347 0.540658 0.886172 S\n0.673347 0.459342 0.613828 S\n0.826653 0.459342 0.113828 S\n0.326653 0.540658 0.386172 S\n0.149051 0.719331 0.688801 S\n0.649051 0.280669 0.811199 S\n0.850949 0.280669 0.311199 S\n0.350949 0.719331 0.188801 S\n0.491686 0.556532 0.882678 S\n0.991686 0.443468 0.617322 S\n0.508314 0.443468 0.117322 S\n0.008314 0.556532 0.382678 S\n0.466647 0.741770 0.678293 S\n0.966647 0.258230 0.821707 S\n0.533353 0.258230 0.321707 S\n0.033353 0.741770 0.178293 S\n0.603633 0.483599 0.849053 S\n0.103633 0.516401 0.650947 S\n0.396367 0.516401 0.150947 S\n0.896367 0.483599 0.349053 S\n0.587816 0.604932 0.715289 S\n0.087816 0.395068 0.784711 S\n0.412184 0.395068 0.284711 S\n0.912184 0.604932 0.215289 S\n0.731051 0.799504 0.480625 S\n0.231051 0.200496 0.019375 S\n0.268949 0.200496 0.519375 S\n0.768949 0.799504 0.980625 S\n0.807253 0.780653 0.403988 S\n0.307253 0.219347 0.096012 S\n0.192747 0.219347 0.596012 S\n0.692747 0.780653 0.903988 S\n",
"nsites": 56,
"nelements": 1,
"elements": [
"S"
],
"chemical_system": "S",
"density": 1.608653611672593,
"density_atomic": 0.030212189262194104,
"volume": 1853.556507077604,
"volume_molar": 19.932818200420122,
"formula_full": "S56",
"formula_reduced": "S",
"formula_anonymous": "A",
"energy": -229.51191942000003,
"energy_per_atom": -4.0984271325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.51191942000003,
"band_gap": 2.5657,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0415997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.388000Z",
"spacegroup": 14
},
{
"id": "mp-21891",
"created_at": "2022-09-04T14:40:10.629369Z",
"structure_string": "Pr1 Si2 Mo2 C1\n1.0\n4.238024 0.000000 0.000000\n0.000000 4.238024 0.000000\n0.000000 0.000000 5.453468\nPr Si Mo C\n1 2 2 1\ndirect\n0.000000 0.000000 0.500000 Pr\n0.500000 0.500000 0.722376 Si\n0.500000 0.500000 0.277624 Si\n0.500000 0.000000 0.000000 Mo\n0.000000 0.500000 0.000000 Mo\n0.000000 0.000000 0.000000 C\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Pr",
"Si",
"Mo",
"C"
],
"chemical_system": "C-Mo-Pr-Si",
"density": 6.797679450781217,
"density_atomic": 0.06125642646967026,
"volume": 97.94890668280765,
"volume_molar": 9.831035055532872,
"formula_full": "Pr1 Si2 Mo2 C1",
"formula_reduced": "PrSi2Mo2C",
"formula_anonymous": "ABC2D2",
"energy": -49.07895161,
"energy_per_atom": -8.179825268333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.22095161,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032435,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.570000Z",
"spacegroup": 123
},
{
"id": "mp-1177128",
"created_at": "2022-09-04T14:40:10.637785Z",
"structure_string": "Li10 Mn8 P16 O56\n1.0\n9.783886 0.000000 0.000000\n0.076717 9.801875 0.000000\n0.057471 2.596389 10.968069\nLi Mn P O\n10 8 16 56\ndirect\n0.427936 0.841247 0.532437 Li\n0.112575 0.913280 0.023066 Li\n0.920523 0.663223 0.460332 Li\n0.041310 0.379247 0.505503 Li\n0.410593 0.416274 0.026131 Li\n0.588655 0.143507 0.957211 Li\n0.099478 0.359321 0.045579 Li\n0.895747 0.087287 0.966343 Li\n0.591892 0.164110 0.457975 Li\n0.278246 0.115662 0.547624 Li\n0.927970 0.800836 0.676028 Mn\n0.229541 0.731954 0.831172 Mn\n0.713533 0.760913 0.172039 Mn\n0.426685 0.696558 0.328755 Mn\n0.575540 0.296141 0.675179 Mn\n0.278735 0.244732 0.827891 Mn\n0.772925 0.269789 0.165634 Mn\n0.070539 0.199318 0.324538 Mn\n0.455534 0.977448 0.752288 P\n0.711937 0.875937 0.887848 P\n0.926214 0.938180 0.240000 P\n0.144888 0.874792 0.431534 P\n0.644121 0.617914 0.578423 P\n0.419919 0.570382 0.752046 P\n0.044491 0.480776 0.757256 P\n0.217286 0.619407 0.115537 P\n0.783009 0.390126 0.890552 P\n0.948773 0.527418 0.242294 P\n0.577311 0.427378 0.244400 P\n0.353044 0.376940 0.420796 P\n0.852721 0.121026 0.583496 P\n0.077958 0.063798 0.757043 P\n0.294619 0.115013 0.110069 P\n0.548190 0.017579 0.248591 P\n0.429149 0.987077 0.618437 O\n0.845325 0.965652 0.576414 O\n0.091207 0.913629 0.736851 O\n0.347116 0.901396 0.839868 O\n0.594278 0.891025 0.783798 O\n0.832071 0.814495 0.829223 O\n0.656230 0.775881 0.004363 O\n0.268748 0.977020 0.080547 O\n0.070238 0.881280 0.301392 O\n0.937649 0.936552 0.106225 O\n0.542255 0.862132 0.225133 O\n0.285207 0.810929 0.417513 O\n0.818898 0.825326 0.300601 O\n0.049235 0.784045 0.526403 O\n0.552473 0.704174 0.477172 O\n0.315776 0.684693 0.684578 O\n0.785519 0.676361 0.585984 O\n0.036849 0.635798 0.776910 O\n0.568330 0.627041 0.705817 O\n0.397626 0.577169 0.884739 O\n0.758917 0.524786 0.925629 O\n0.166400 0.726107 0.997225 O\n0.331810 0.681790 0.177103 O\n0.091405 0.608121 0.209218 O\n0.590098 0.574206 0.268091 O\n0.842473 0.616862 0.158779 O\n0.077544 0.473995 0.629207 O\n0.346298 0.531151 0.427715 O\n0.652182 0.461355 0.575592 O\n0.934971 0.513515 0.377558 O\n0.137499 0.399105 0.859703 O\n0.409039 0.422598 0.727932 O\n0.895820 0.408162 0.783022 O\n0.663432 0.317316 0.840325 O\n0.847393 0.274065 0.001443 O\n0.242147 0.476670 0.091241 O\n0.586189 0.410955 0.113773 O\n0.428915 0.369773 0.294051 O\n0.957322 0.383061 0.203439 O\n0.210545 0.317084 0.414309 O\n0.685460 0.318652 0.312675 O\n0.439330 0.281519 0.520571 O\n0.935053 0.212394 0.481639 O\n0.186076 0.163384 0.685916 O\n0.706531 0.174317 0.597686 O\n0.475612 0.129533 0.778283 O\n0.076951 0.075391 0.889392 O\n0.928459 0.123730 0.709745 O\n0.732028 0.021282 0.910021 O\n0.370964 0.219804 0.003850 O\n0.172426 0.189075 0.155250 O\n0.398858 0.085613 0.226098 O\n0.641827 0.103171 0.147697 O\n0.901635 0.084721 0.265095 O\n0.159528 0.025056 0.446627 O\n0.579024 0.016520 0.378521 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.000249214740446,
"density_atomic": 0.08556414045828441,
"volume": 1051.8425068954937,
"volume_molar": 7.038159593195481,
"formula_full": "Li10 Mn8 P16 O56",
"formula_reduced": "Li5Mn4(P2O7)4",
"formula_anonymous": "A4B5C8D28",
"energy": -685.33782079,
"energy_per_atom": -7.614864675444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -633.52182079,
"band_gap": 0.2497,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 33.9972567,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.320000Z",
"spacegroup": 1
},
{
"id": "mp-1168",
"created_at": "2022-09-04T14:40:10.644658Z",
"structure_string": "Hf2 Te10\n1.0\n2.015313 -7.927145 0.000000\n2.015313 7.927145 0.000000\n0.000000 0.000000 13.839638\nHf Te\n2 10\ndirect\n0.312220 0.687780 0.250000 Hf\n0.687780 0.312220 0.750000 Hf\n0.786233 0.213767 0.933632 Te\n0.213767 0.786233 0.066368 Te\n0.327585 0.672415 0.750000 Te\n0.672415 0.327585 0.250000 Te\n0.082929 0.917071 0.850452 Te\n0.917071 0.082929 0.149548 Te\n0.917071 0.082929 0.350452 Te\n0.082929 0.917071 0.649548 Te\n0.786233 0.213767 0.566368 Te\n0.213767 0.786233 0.433632 Te\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Hf",
"Te"
],
"chemical_system": "Hf-Te",
"density": 6.1321946008436194,
"density_atomic": 0.027137335962537798,
"volume": 442.1952109287959,
"volume_molar": 22.19134836342583,
"formula_full": "Hf2 Te10",
"formula_reduced": "HfTe5",
"formula_anonymous": "AB5",
"energy": -61.15389358,
"energy_per_atom": -5.0961577983333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.93389358,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014413,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.579000Z",
"spacegroup": 63
},
{
"id": "mp-1095742",
"created_at": "2022-09-04T14:40:10.644850Z",
"structure_string": "Nb2 V1 Mo1\n1.0\n-4.541313 5.440507 7.692200\n4.541313 -5.440507 7.692200\n4.541313 5.440507 -7.692200\nNb V Mo\n2 1 1\ndirect\n0.000000 0.254797 0.254797 Nb\n0.000000 0.745203 0.745203 Nb\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 Mo\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nb",
"V",
"Mo"
],
"chemical_system": "Mo-Nb-V",
"density": 0.7267131810988271,
"density_atomic": 0.005261730779769856,
"volume": 760.2061312941132,
"volume_molar": 114.45170823170477,
"formula_full": "Nb2 V1 Mo1",
"formula_reduced": "Nb2VMo",
"formula_anonymous": "ABC2",
"energy": -22.86837862,
"energy_per_atom": -5.717094655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.86837862,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3393318,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.810000Z",
"spacegroup": 71
},
{
"id": "mp-1204018",
"created_at": "2022-09-04T14:40:10.646101Z",
"structure_string": "Zn4 H32 C8 S8 I8 N16\n1.0\n11.099142 0.000000 0.000000\n0.000000 8.103971 0.000000\n-0.058302 0.000000 15.145152\nZn H C S I N\n4 32 8 8 8 16\ndirect\n0.264978 0.518470 0.885277 Zn\n0.735022 0.018470 0.614723 Zn\n0.735022 0.481530 0.114723 Zn\n0.264978 0.981530 0.385277 Zn\n0.241628 0.686836 0.611086 H\n0.758372 0.186836 0.888914 H\n0.758372 0.313164 0.388914 H\n0.241628 0.813164 0.111086 H\n0.207054 0.645792 0.721757 H\n0.792946 0.145792 0.778243 H\n0.792946 0.354208 0.278243 H\n0.207054 0.854208 0.221757 H\n0.427355 0.626148 0.555838 H\n0.572645 0.126148 0.944162 H\n0.572645 0.373852 0.444162 H\n0.427355 0.873852 0.055838 H\n0.534172 0.521263 0.621517 H\n0.465828 0.021263 0.878483 H\n0.465828 0.478737 0.378483 H\n0.534172 0.978737 0.121517 H\n0.069405 0.257523 0.102409 H\n0.930595 0.757523 0.397591 H\n0.930595 0.742477 0.897591 H\n0.069405 0.242477 0.602409 H\n0.118415 0.264148 0.992812 H\n0.881585 0.764148 0.507188 H\n0.881585 0.735852 0.007188 H\n0.118415 0.235852 0.492812 H\n0.204280 0.333948 0.216280 H\n0.795720 0.833948 0.283720 H\n0.795720 0.666052 0.783720 H\n0.204280 0.166052 0.716280 H\n0.342006 0.425754 0.185760 H\n0.657994 0.925754 0.314240 H\n0.657994 0.574246 0.814240 H\n0.342006 0.074246 0.685760 H\n0.376446 0.577903 0.683435 C\n0.623554 0.077903 0.816565 C\n0.623554 0.422097 0.316565 C\n0.376446 0.922097 0.183435 C\n0.240489 0.347756 0.082939 C\n0.759511 0.847756 0.417061 C\n0.759511 0.652244 0.917061 C\n0.240489 0.152244 0.582939 C\n0.423886 0.490290 0.780772 S\n0.576114 0.990290 0.719228 S\n0.576114 0.509710 0.219228 S\n0.423886 0.009710 0.280772 S\n0.354222 0.395010 0.009539 S\n0.645778 0.895010 0.490461 S\n0.645778 0.604990 0.990461 S\n0.354222 0.104990 0.509539 S\n0.229619 0.835573 0.918848 I\n0.770381 0.335573 0.581152 I\n0.770381 0.164427 0.081152 I\n0.229619 0.664427 0.418848 I\n0.068895 0.374309 0.823059 I\n0.931105 0.874309 0.676941 I\n0.931105 0.625691 0.176941 I\n0.068895 0.125691 0.323059 I\n0.268426 0.648240 0.672390 N\n0.731574 0.148240 0.827610 N\n0.731574 0.351760 0.327610 N\n0.268426 0.851760 0.172390 N\n0.452246 0.576090 0.615003 N\n0.547754 0.076090 0.884997 N\n0.547754 0.423910 0.384997 N\n0.452246 0.923910 0.115003 N\n0.136664 0.278279 0.058365 N\n0.863336 0.778279 0.441635 N\n0.863336 0.721721 0.941635 N\n0.136664 0.221721 0.558365 N\n0.260484 0.378076 0.168371 N\n0.739516 0.878076 0.331629 N\n0.739516 0.621924 0.831629 N\n0.260484 0.121924 0.668371 N\n",
"nsites": 76,
"nelements": 6,
"elements": [
"Zn",
"H",
"C",
"S",
"I",
"N"
],
"chemical_system": "C-H-I-N-S-Zn",
"density": 2.298755096777529,
"density_atomic": 0.05578952579666481,
"volume": 1362.2628784656815,
"volume_molar": 10.794393166109352,
"formula_full": "Zn4 H32 C8 S8 I8 N16",
"formula_reduced": "ZnH8C2S2(IN2)2",
"formula_anonymous": "AB2C2D2E4F8",
"energy": -402.68028337,
"energy_per_atom": -5.2984247811842105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.84828337,
"band_gap": 3.6644,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2576507,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.254000Z",
"spacegroup": 14
},
{
"id": "mp-1199998",
"created_at": "2022-09-04T14:40:10.664714Z",
"structure_string": "Si38 O76\n1.0\n-3.287597 0.000000 12.100429\n0.000000 -14.094968 0.000000\n14.682986 7.047484 0.000000\nSi O\n38 76\ndirect\n0.167343 0.937385 0.095771 Si\n0.167343 0.158386 0.095771 Si\n0.832657 0.062615 0.904229 Si\n0.832657 0.841614 0.904229 Si\n0.921537 0.948603 0.118917 Si\n0.921537 0.170313 0.118917 Si\n0.078463 0.051397 0.881083 Si\n0.078463 0.829687 0.881083 Si\n0.756669 0.908286 0.407342 Si\n0.756669 0.499057 0.407342 Si\n0.243331 0.091714 0.592658 Si\n0.243331 0.500943 0.592658 Si\n0.501417 0.904621 0.397885 Si\n0.501417 0.493264 0.397885 Si\n0.498583 0.095379 0.602115 Si\n0.498583 0.506736 0.602115 Si\n0.142684 0.898141 0.386098 Si\n0.142684 0.487957 0.386098 Si\n0.857316 0.101859 0.613902 Si\n0.857316 0.512043 0.613902 Si\n0.916294 0.959146 0.309091 Si\n0.916294 0.349945 0.309091 Si\n0.083706 0.040854 0.690909 Si\n0.083706 0.650055 0.690909 Si\n0.291976 0.943700 0.277288 Si\n0.291976 0.333588 0.277288 Si\n0.708024 0.056300 0.722712 Si\n0.708024 0.666412 0.722712 Si\n0.215008 0.733664 0.467328 Si\n0.784992 0.266336 0.532672 Si\n0.172674 0.274245 0.548489 Si\n0.827326 0.725755 0.451511 Si\n0.307258 0.195466 0.390932 Si\n0.692742 0.804534 0.609068 Si\n0.539720 0.271921 0.543841 Si\n0.460280 0.728079 0.456159 Si\n0.944057 0.207147 0.414294 Si\n0.055943 0.792853 0.585706 Si\n0.259902 0.902440 0.163160 O\n0.259902 0.260720 0.163160 O\n0.740098 0.097560 0.836840 O\n0.740098 0.739280 0.836840 O\n0.159847 0.859490 0.985429 O\n0.159847 0.125939 0.985429 O\n0.840153 0.140510 0.014571 O\n0.840153 0.874061 0.014571 O\n0.202932 0.059827 0.119655 O\n0.797068 0.940173 0.880345 O\n0.049007 0.927707 0.117984 O\n0.049007 0.190277 0.117984 O\n0.950993 0.072293 0.882016 O\n0.950993 0.809723 0.882016 O\n0.888862 0.916037 0.194953 O\n0.888862 0.278915 0.194953 O\n0.111138 0.083963 0.805047 O\n0.111138 0.721085 0.805047 O\n0.908166 0.073621 0.147242 O\n0.091834 0.926379 0.852758 O\n0.178057 0.783071 0.566142 O\n0.821943 0.216929 0.433858 O\n0.164540 0.796210 0.406360 O\n0.164540 0.610150 0.406360 O\n0.835460 0.203790 0.593640 O\n0.835460 0.389850 0.593640 O\n0.349274 0.746879 0.493757 O\n0.650726 0.253121 0.506243 O\n0.214683 0.400219 0.611223 O\n0.214683 0.211004 0.611223 O\n0.785317 0.599781 0.388777 O\n0.785317 0.788996 0.388777 O\n0.222136 0.228314 0.456629 O\n0.777864 0.771686 0.543371 O\n0.038281 0.257284 0.514567 O\n0.961719 0.742716 0.485433 O\n0.435600 0.225434 0.450868 O\n0.564400 0.774566 0.549132 O\n0.283070 0.256590 0.326122 O\n0.283070 0.069532 0.326122 O\n0.716929 0.743410 0.673878 O\n0.716929 0.930468 0.673878 O\n0.534897 0.397566 0.606837 O\n0.534897 0.209270 0.606837 O\n0.465103 0.602434 0.393163 O\n0.465103 0.790730 0.393163 O\n0.805018 0.941526 0.338006 O\n0.805018 0.396479 0.338006 O\n0.194982 0.058474 0.661994 O\n0.194982 0.603521 0.661994 O\n0.809889 0.991199 0.518246 O\n0.809889 0.527048 0.518246 O\n0.190111 0.008801 0.481754 O\n0.190111 0.472952 0.481754 O\n0.623596 0.908961 0.382076 O\n0.623596 0.473115 0.382076 O\n0.376404 0.091039 0.617924 O\n0.376404 0.526885 0.617924 O\n0.415939 0.918512 0.312731 O\n0.415939 0.394219 0.312731 O\n0.584061 0.081488 0.687269 O\n0.584061 0.605781 0.687269 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.202999 0.886793 0.304898 O\n0.202999 0.418105 0.304898 O\n0.797001 0.113207 0.695102 O\n0.797001 0.581895 0.695102 O\n0.010454 0.897056 0.346627 O\n0.010454 0.449571 0.346627 O\n0.989546 0.102944 0.653373 O\n0.989546 0.550429 0.653373 O\n0.960695 0.084162 0.355791 O\n0.960695 0.271629 0.355791 O\n0.039305 0.915838 0.644209 O\n0.039305 0.728371 0.644209 O\n",
"nsites": 114,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.5139601825368412,
"density_atomic": 0.04552244759823892,
"volume": 2504.259019772263,
"volume_molar": 13.228947646112449,
"formula_full": "Si38 O76",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -952.29481618,
"energy_per_atom": -8.353463299824561,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -900.08281618,
"band_gap": 5.5867,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.025126,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.725000Z",
"spacegroup": 12
},
{
"id": "mp-1226957",
"created_at": "2022-09-04T14:40:10.724151Z",
"structure_string": "Cd3 In1 Au12\n1.0\n2.977327 -5.156882 0.000000\n2.977327 5.156882 0.000000\n0.000000 0.000000 9.777289\nCd In Au\n3 1 12\ndirect\n0.333333 0.666667 0.000000 Cd\n0.000000 0.000000 0.750452 Cd\n0.000000 0.000000 0.249548 Cd\n0.666667 0.333333 0.500000 In\n0.166823 0.833177 0.500000 Au\n0.166823 0.333646 0.500000 Au\n0.666354 0.833177 0.500000 Au\n0.833056 0.166944 0.000000 Au\n0.833056 0.666112 0.000000 Au\n0.333888 0.166944 0.000000 Au\n0.000151 0.500075 0.750533 Au\n0.499925 0.500075 0.750533 Au\n0.499925 0.999849 0.750533 Au\n0.000151 0.500075 0.249467 Au\n0.499925 0.500075 0.249467 Au\n0.499925 0.999849 0.249467 Au\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cd",
"In",
"Au"
],
"chemical_system": "Au-Cd-In",
"density": 15.572758971082466,
"density_atomic": 0.053291482851436575,
"volume": 300.2355938303317,
"volume_molar": 11.300381295052782,
"formula_full": "Cd3 In1 Au12",
"formula_reduced": "Cd3InAu12",
"formula_anonymous": "AB3C12",
"energy": -46.84206589,
"energy_per_atom": -2.927629118125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.84206589,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.005304,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.933000Z",
"spacegroup": 187
}
]
}