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=-formula_anonymous&page=12159",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=12157",
"results": [
{
"id": "mp-561370",
"created_at": "2022-09-04T14:40:08.473914Z",
"structure_string": "S88\n1.0\n9.021433 0.000000 0.000000\n0.000000 16.270058 0.000000\n0.000000 0.000000 20.320624\nS\n88\ndirect\n0.982183 0.413864 0.392798 S\n0.286720 0.258133 0.975883 S\n0.660080 0.083584 0.094482 S\n0.478349 0.161273 0.219390 S\n0.904131 0.428256 0.986311 S\n0.459411 0.855907 0.394415 S\n0.586922 0.178572 0.627122 S\n0.543724 0.582073 0.140759 S\n0.644541 0.719694 0.884440 S\n0.422342 0.221678 0.687826 S\n0.929837 0.530931 0.425372 S\n0.541788 0.449009 0.943673 S\n0.456276 0.082073 0.140759 S\n0.543724 0.917927 0.640759 S\n0.269858 0.881562 0.929773 S\n0.339920 0.583584 0.094482 S\n0.143843 0.969502 0.728254 S\n0.070163 0.469069 0.925372 S\n0.521651 0.838727 0.719390 S\n0.038407 0.391626 0.719511 S\n0.577658 0.721678 0.687826 S\n0.730142 0.381562 0.929773 S\n0.760549 0.368823 0.183450 S\n0.070163 0.030931 0.425372 S\n0.269858 0.618438 0.429773 S\n0.954892 0.333362 0.470320 S\n0.760549 0.131177 0.683450 S\n0.038407 0.108374 0.219511 S\n0.495494 0.472411 0.362847 S\n0.949646 0.302141 0.169415 S\n0.904131 0.071744 0.486311 S\n0.541788 0.050991 0.443673 S\n0.856157 0.030498 0.228254 S\n0.456276 0.417927 0.640759 S\n0.355459 0.219694 0.884440 S\n0.929837 0.969069 0.925372 S\n0.961593 0.891626 0.719511 S\n0.156976 0.167481 0.018007 S\n0.495494 0.027589 0.862847 S\n0.156976 0.332519 0.518007 S\n0.459411 0.644093 0.894415 S\n0.209593 0.007107 0.636148 S\n0.504506 0.527589 0.862847 S\n0.413078 0.821428 0.127122 S\n0.987682 0.275686 0.750706 S\n0.413078 0.678572 0.627122 S\n0.012318 0.724314 0.250706 S\n0.095869 0.571744 0.486311 S\n0.017817 0.913864 0.392798 S\n0.050354 0.697859 0.669415 S\n0.045108 0.833362 0.470320 S\n0.660080 0.416416 0.594482 S\n0.504506 0.972411 0.362847 S\n0.644541 0.780306 0.384440 S\n0.017817 0.586136 0.892798 S\n0.961593 0.608374 0.219511 S\n0.521651 0.661273 0.219390 S\n0.730142 0.118438 0.429773 S\n0.843024 0.667481 0.018007 S\n0.540589 0.144093 0.894415 S\n0.856157 0.469502 0.728254 S\n0.422342 0.278322 0.187826 S\n0.586922 0.321428 0.127122 S\n0.355459 0.280306 0.384440 S\n0.713280 0.741867 0.475883 S\n0.713280 0.758133 0.975883 S\n0.949646 0.197859 0.669415 S\n0.987682 0.224314 0.250706 S\n0.458212 0.550991 0.443673 S\n0.095869 0.928256 0.986311 S\n0.339920 0.916416 0.594482 S\n0.458212 0.949009 0.943673 S\n0.790407 0.507107 0.636148 S\n0.239451 0.868823 0.183450 S\n0.012318 0.775686 0.750706 S\n0.286720 0.241867 0.475883 S\n0.790407 0.992893 0.136148 S\n0.045108 0.666638 0.970320 S\n0.143843 0.530498 0.228254 S\n0.577658 0.778322 0.187826 S\n0.209593 0.492893 0.136148 S\n0.982183 0.086136 0.892798 S\n0.478349 0.338727 0.719390 S\n0.239451 0.631177 0.683450 S\n0.050354 0.802141 0.169415 S\n0.843024 0.832519 0.518007 S\n0.954892 0.166638 0.970320 S\n0.540589 0.355907 0.394415 S\n",
"nsites": 88,
"nelements": 1,
"elements": [
"S"
],
"chemical_system": "S",
"density": 1.5709463179141958,
"density_atomic": 0.029504007036183784,
"volume": 2982.6457095158835,
"volume_molar": 20.41126397717582,
"formula_full": "S88",
"formula_reduced": "S",
"formula_anonymous": "A",
"energy": -361.51170129,
"energy_per_atom": -4.108087514659091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -361.51170129,
"band_gap": 2.3018,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1215669,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.289000Z",
"spacegroup": 29
},
{
"id": "mp-1245307",
"created_at": "2022-09-04T14:40:11.239257Z",
"structure_string": "Al100\n1.0\n12.153519 0.100314 0.547480\n0.104362 12.174805 -0.268294\n0.555563 -0.275799 11.972385\nAl\n100\ndirect\n0.188257 0.892714 0.249337 Al\n0.245212 0.099107 0.173538 Al\n0.860240 0.458646 0.507826 Al\n0.704840 0.777073 0.812432 Al\n0.040338 0.300769 0.766166 Al\n0.797774 0.490674 0.044276 Al\n0.990660 0.471922 0.174093 Al\n0.435545 0.304283 0.632529 Al\n0.942220 0.677847 0.089502 Al\n0.234667 0.165153 0.951660 Al\n0.417502 0.271735 0.869739 Al\n0.520074 0.619094 0.315107 Al\n0.660223 0.935370 0.638127 Al\n0.081389 0.483431 0.416264 Al\n0.091117 0.016523 0.024185 Al\n0.816707 0.295863 0.910998 Al\n0.105778 0.672513 0.256325 Al\n0.368855 0.279310 0.095403 Al\n0.770887 0.075281 0.217687 Al\n0.151968 0.282093 0.298721 Al\n0.734232 0.655370 0.202167 Al\n0.556505 0.893752 0.958253 Al\n0.148568 0.878710 0.842379 Al\n0.307096 0.410794 0.413592 Al\n0.926254 0.323782 0.332043 Al\n0.999460 0.512900 0.683625 Al\n0.774415 0.857734 0.281677 Al\n0.112195 0.070087 0.396348 Al\n0.721609 0.256291 0.408864 Al\n0.231919 0.419766 0.851493 Al\n0.191612 0.625137 0.602846 Al\n0.377413 0.911627 0.120899 Al\n0.603731 0.240531 0.218661 Al\n0.006164 0.766216 0.703781 Al\n0.350158 0.681820 0.138854 Al\n0.580036 0.572239 0.079595 Al\n0.445799 0.085299 0.998799 Al\n0.631056 0.277509 0.796084 Al\n0.003683 0.458409 0.934404 Al\n0.995567 0.133573 0.209059 Al\n0.220188 0.017675 0.605201 Al\n0.388699 0.221423 0.301654 Al\n0.334940 0.799887 0.925399 Al\n0.940605 0.846045 0.918772 Al\n0.285071 0.819064 0.673123 Al\n0.866417 0.063890 0.924717 Al\n0.288384 0.631495 0.381162 Al\n0.533583 0.384438 0.419087 Al\n0.816940 0.816361 0.505744 Al\n0.105643 0.650658 0.852396 Al\n0.891964 0.103050 0.435975 Al\n0.331572 0.024027 0.378352 Al\n0.015054 0.692558 0.492513 Al\n0.241407 0.479213 0.220682 Al\n0.492744 0.830266 0.742302 Al\n0.587920 0.631616 0.672907 Al\n0.598585 0.346179 0.017217 Al\n0.486083 0.461711 0.788145 Al\n0.197386 0.829393 0.468881 Al\n0.450471 0.943770 0.542714 Al\n0.936124 0.914682 0.140892 Al\n0.824136 0.280410 0.136686 Al\n0.386445 0.483007 0.005573 Al\n0.834610 0.347119 0.694861 Al\n0.513613 0.662523 0.902352 Al\n0.505469 0.106219 0.708510 Al\n0.437580 0.715042 0.532854 Al\n0.562959 0.794890 0.168573 Al\n0.009630 0.946455 0.566560 Al\n0.080237 0.081106 0.800893 Al\n0.257639 0.205349 0.729106 Al\n0.160919 0.349043 0.066022 Al\n0.648576 0.408541 0.604440 Al\n0.849510 0.933691 0.736180 Al\n0.750733 0.828128 0.042453 Al\n0.536626 0.023599 0.241892 Al\n0.677704 0.019121 0.424113 Al\n0.873617 0.635279 0.870597 Al\n0.407118 0.512305 0.583920 Al\n0.174150 0.574335 0.038573 Al\n0.254719 0.212058 0.499306 Al\n0.134839 0.795033 0.054816 Al\n0.502831 0.154288 0.471984 Al\n0.324942 0.619475 0.784380 Al\n0.816279 0.641757 0.646227 Al\n0.711644 0.158038 0.609831 Al\n0.917244 0.135843 0.671863 Al\n0.339710 0.999364 0.813568 Al\n0.716681 0.442044 0.270561 Al\n0.682007 0.589266 0.458880 Al\n0.888514 0.616738 0.338861 Al\n0.007127 0.224516 0.988341 Al\n0.028299 0.281862 0.526605 Al\n0.609988 0.803398 0.424836 Al\n0.663982 0.112619 0.021149 Al\n0.468954 0.429257 0.215426 Al\n0.696224 0.506226 0.841830 Al\n0.984892 0.868047 0.353800 Al\n0.200551 0.401122 0.624559 Al\n0.398487 0.818831 0.331264 Al\n",
"nsites": 100,
"nelements": 1,
"elements": [
"Al"
],
"chemical_system": "Al",
"density": 2.5359413021109067,
"density_atomic": 0.05660090668694175,
"volume": 1766.7561502697754,
"volume_molar": 10.6396542255203,
"formula_full": "Al100",
"formula_reduced": "Al",
"formula_anonymous": "A",
"energy": -363.80262889,
"energy_per_atom": -3.6380262889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -363.80262889,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.663000Z",
"spacegroup": 1
},
{
"id": "mp-1078638",
"created_at": "2022-09-04T14:40:12.858396Z",
"structure_string": "Ca8\n1.0\n4.561378 0.000000 0.000000\n0.000000 4.561378 0.000000\n0.000000 0.000000 16.031352\nCa\n8\ndirect\n0.007130 0.483393 0.687587 Ca\n0.992870 0.516607 0.187587 Ca\n0.983393 0.492870 0.437587 Ca\n0.016607 0.507130 0.937587 Ca\n0.516607 0.992870 0.812413 Ca\n0.483393 0.007130 0.312413 Ca\n0.492870 0.983393 0.562413 Ca\n0.507130 0.016607 0.062413 Ca\n",
"nsites": 8,
"nelements": 1,
"elements": [
"Ca"
],
"chemical_system": "Ca",
"density": 1.5961836142621397,
"density_atomic": 0.02398433656173962,
"volume": 333.55102316074857,
"volume_molar": 25.1086401514506,
"formula_full": "Ca8",
"formula_reduced": "Ca",
"formula_anonymous": "A",
"energy": -15.89158303,
"energy_per_atom": -1.98644787875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.89158303,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0661757,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.890000Z",
"spacegroup": 92
},
{
"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-1186055",
"created_at": "2022-09-04T14:40:13.316662Z",
"structure_string": "Na20\n1.0\n9.102791 0.000000 0.000000\n0.000000 9.102791 0.000000\n0.000000 0.000000 9.102791\nNa\n20\ndirect\n0.875000 0.702081 0.047919 Na\n0.063494 0.063494 0.063494 Na\n0.202081 0.452081 0.125000 Na\n0.813494 0.313494 0.186506 Na\n0.452081 0.125000 0.202081 Na\n0.547919 0.625000 0.297919 Na\n0.186506 0.813494 0.313494 Na\n0.797919 0.952081 0.375000 Na\n0.936506 0.563494 0.436506 Na\n0.125000 0.202081 0.452081 Na\n0.625000 0.297919 0.547919 Na\n0.436506 0.936506 0.563494 Na\n0.297919 0.547919 0.625000 Na\n0.686506 0.686506 0.686506 Na\n0.047919 0.875000 0.702081 Na\n0.952081 0.375000 0.797919 Na\n0.313494 0.186506 0.813494 Na\n0.702081 0.047919 0.875000 Na\n0.563494 0.436506 0.936506 Na\n0.375000 0.797919 0.952081 Na\n",
"nsites": 20,
"nelements": 1,
"elements": [
"Na"
],
"chemical_system": "Na",
"density": 1.012255142103122,
"density_atomic": 0.026515894433915044,
"volume": 754.2645808100323,
"volume_molar": 22.71143737960205,
"formula_full": "Na20",
"formula_reduced": "Na",
"formula_anonymous": "A",
"energy": -25.95393732,
"energy_per_atom": -1.2976968660000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.95393732,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4023172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.060000Z",
"spacegroup": 213
},
{
"id": "mp-1187790",
"created_at": "2022-09-04T14:40:13.908448Z",
"structure_string": "Tl29\n1.0\n-6.126998 6.126998 6.126998\n6.126998 -6.126998 6.126998\n6.126998 6.126998 -6.126998\nTl\n29\ndirect\n0.000000 0.000000 0.363429 Tl\n0.000000 0.000000 0.000000 Tl\n0.000000 0.317122 0.598436 Tl\n0.000000 0.363429 0.000000 Tl\n0.000000 0.598436 0.317122 Tl\n0.000000 0.625784 0.809041 Tl\n0.000000 0.809041 0.625784 Tl\n0.816743 0.190959 0.190959 Tl\n0.809041 0.000000 0.625784 Tl\n0.809041 0.625784 0.000000 Tl\n0.718686 0.401564 0.401564 Tl\n0.682878 0.682878 0.281314 Tl\n0.682878 0.281314 0.682878 Tl\n0.636571 0.636571 0.636571 Tl\n0.625784 0.809041 0.000000 Tl\n0.625784 0.000000 0.809041 Tl\n0.598436 0.000000 0.317122 Tl\n0.598436 0.317122 0.000000 Tl\n0.401564 0.401564 0.718686 Tl\n0.401564 0.718686 0.401564 Tl\n0.374216 0.374216 0.183257 Tl\n0.374216 0.183257 0.374216 Tl\n0.363429 0.000000 0.000000 Tl\n0.317122 0.598436 0.000000 Tl\n0.317122 0.000000 0.598436 Tl\n0.281314 0.682878 0.682878 Tl\n0.190959 0.190959 0.816743 Tl\n0.190959 0.816743 0.190959 Tl\n0.183257 0.374216 0.374216 Tl\n",
"nsites": 29,
"nelements": 1,
"elements": [
"Tl"
],
"chemical_system": "Tl",
"density": 10.697672430273183,
"density_atomic": 0.03152062286974502,
"volume": 920.0325805691983,
"volume_molar": 19.10539897921984,
"formula_full": "Tl29",
"formula_reduced": "Tl",
"formula_anonymous": "A",
"energy": -68.4161854,
"energy_per_atom": -2.359178806896552,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.4161854,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0278383,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.668000Z",
"spacegroup": 217
},
{
"id": "mp-973783",
"created_at": "2022-09-04T14:40:08.398703Z",
"structure_string": "H4\n1.0\n2.399335 -2.420787 0.000000\n2.399335 2.420787 0.000000\n0.000000 0.000000 3.757380\nH\n4\ndirect\n0.052507 0.052507 0.073940 H\n0.552507 0.552507 0.426060 H\n0.447493 0.447493 0.573940 H\n0.947493 0.947493 0.926060 H\n",
"nsites": 4,
"nelements": 1,
"elements": [
"H"
],
"chemical_system": "H",
"density": 0.15338439812659702,
"density_atomic": 0.0916426013676865,
"volume": 43.64782252253278,
"volume_molar": 6.571333277454767,
"formula_full": "H4",
"formula_reduced": "H",
"formula_anonymous": "A",
"energy": -13.5572767,
"energy_per_atom": -3.389319175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.5572767,
"band_gap": 8.8022,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.223000Z",
"spacegroup": 64
},
{
"id": "mp-37",
"created_at": "2022-09-04T14:40:33.894069Z",
"structure_string": "Th1\n1.0\n0.000000 2.520609 2.520609\n2.520609 0.000000 2.520609\n2.520609 2.520609 0.000000\nTh\n1\ndirect\n0.000000 0.000000 0.000000 Th\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Th"
],
"chemical_system": "Th",
"density": 12.029896193298868,
"density_atomic": 0.03122148505692111,
"volume": 32.02922596977245,
"volume_molar": 19.288450722381718,
"formula_full": "Th1",
"formula_reduced": "Th",
"formula_anonymous": "A",
"energy": -7.41385825,
"energy_per_atom": -7.41385825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.41385825,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007407,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.348000Z",
"spacegroup": 225
},
{
"id": "mp-1078637",
"created_at": "2022-09-04T14:40:36.292148Z",
"structure_string": "Bi8\n1.0\n3.404055 -5.540062 0.000000\n3.404056 5.540062 0.000000\n0.000000 0.000000 6.903931\nBi\n8\ndirect\n0.703996 0.296004 0.500000 Bi\n0.203996 0.796004 0.000000 Bi\n0.296004 0.703996 0.500000 Bi\n0.796004 0.203996 0.000000 Bi\n0.333113 0.333113 0.833033 Bi\n0.666887 0.666887 0.166967 Bi\n0.166887 0.166887 0.333033 Bi\n0.833113 0.833113 0.666967 Bi\n",
"nsites": 8,
"nelements": 1,
"elements": [
"Bi"
],
"chemical_system": "Bi",
"density": 10.661220982421648,
"density_atomic": 0.03072219856589229,
"volume": 260.3980305264214,
"volume_molar": 19.60191991821108,
"formula_full": "Bi8",
"formula_reduced": "Bi",
"formula_anonymous": "A",
"energy": -30.31347586,
"energy_per_atom": -3.7891844825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.31347586,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014944,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.239000Z",
"spacegroup": 64
},
{
"id": "mp-738409",
"created_at": "2022-09-04T14:40:38.925277Z",
"structure_string": "H32\n1.0\n8.471722 0.000000 0.000000\n0.000000 6.789841 0.000000\n0.000000 1.472357 7.432491\nH\n32\ndirect\n0.267084 0.006888 0.170362 H\n0.767084 0.993112 0.829638 H\n0.757931 0.526384 0.147318 H\n0.257931 0.473616 0.852682 H\n0.183112 0.980330 0.154671 H\n0.683112 0.019670 0.845329 H\n0.673022 0.541516 0.120954 H\n0.173022 0.458484 0.879046 H\n0.000835 0.555198 0.096914 H\n0.500835 0.444802 0.903086 H\n0.518924 0.947385 0.102668 H\n0.018924 0.052615 0.897332 H\n0.049089 0.490144 0.168439 H\n0.549089 0.509856 0.831561 H\n0.552509 0.031971 0.141228 H\n0.052509 0.968029 0.858772 H\n0.853613 0.840318 0.131653 H\n0.353613 0.159682 0.868347 H\n0.339082 0.696307 0.144101 H\n0.839082 0.303693 0.855899 H\n0.835230 0.901986 0.201003 H\n0.335230 0.098014 0.798997 H\n0.346917 0.587174 0.185508 H\n0.846917 0.412826 0.814492 H\n0.070400 0.680604 0.611587 H\n0.570400 0.319396 0.388413 H\n0.566066 0.836499 0.585716 H\n0.066066 0.163501 0.414284 H\n0.984721 0.651698 0.611857 H\n0.484721 0.348302 0.388143 H\n0.485466 0.864041 0.614794 H\n0.985466 0.135959 0.385206 H\n",
"nsites": 32,
"nelements": 1,
"elements": [
"H"
],
"chemical_system": "H",
"density": 0.1252760536033053,
"density_atomic": 0.07484870418051914,
"volume": 427.52911156381293,
"volume_molar": 8.045751527609454,
"formula_full": "H32",
"formula_reduced": "H",
"formula_anonymous": "A",
"energy": -108.02237087,
"energy_per_atom": -3.3756990896875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.02237087,
"band_gap": 8.1865,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.397000Z",
"spacegroup": 4
},
{
"id": "mp-1198724",
"created_at": "2022-09-04T14:40:42.475949Z",
"structure_string": "P42\n1.0\n7.857480 0.000000 0.000000\n-2.520449 11.882710 0.000000\n-3.753232 -3.721688 11.930256\nP\n42\ndirect\n0.275665 0.666404 0.848965 P\n0.724335 0.333596 0.151035 P\n0.032943 0.518703 0.728404 P\n0.967057 0.481297 0.271596 P\n0.023455 0.414041 0.847672 P\n0.976545 0.585959 0.152328 P\n0.779668 0.271809 0.725494 P\n0.220332 0.728191 0.274506 P\n0.739180 0.151702 0.826513 P\n0.260820 0.848298 0.173487 P\n0.483160 0.019708 0.702218 P\n0.516840 0.980292 0.297782 P\n0.513744 0.924086 0.828901 P\n0.486256 0.075914 0.171099 P\n0.276797 0.766685 0.727633 P\n0.723203 0.233315 0.272367 P\n0.448101 0.519634 0.668705 P\n0.551899 0.480366 0.331295 P\n0.148619 0.420528 0.607525 P\n0.851381 0.579472 0.392475 P\n0.193809 0.266959 0.666291 P\n0.806191 0.733041 0.333709 P\n0.892784 0.175608 0.600423 P\n0.107216 0.824392 0.399577 P\n0.889565 0.005952 0.636102 P\n0.110435 0.994048 0.363898 P\n0.585824 0.918929 0.572147 P\n0.414176 0.081071 0.427853 P\n0.667082 0.778237 0.640371 P\n0.332918 0.221763 0.359629 P\n0.385680 0.664562 0.603129 P\n0.614320 0.335438 0.396871 P\n0.524416 0.608575 0.849816 P\n0.475584 0.391425 0.150184 P\n0.235968 0.320337 0.847554 P\n0.764032 0.679663 0.152446 P\n0.944064 0.048820 0.820582 P\n0.055936 0.951180 0.179418 P\n0.770479 0.872510 0.823859 P\n0.229521 0.127490 0.176141 P\n0.515559 0.455159 0.919113 P\n0.484441 0.544841 0.080887 P\n",
"nsites": 42,
"nelements": 1,
"elements": [
"P"
],
"chemical_system": "P",
"density": 1.939294650444865,
"density_atomic": 0.03770515626784336,
"volume": 1113.9060053656235,
"volume_molar": 15.97166370885976,
"formula_full": "P42",
"formula_reduced": "P",
"formula_anonymous": "A",
"energy": -227.35870528,
"energy_per_atom": -5.413302506666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.35870528,
"band_gap": 1.9259,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002592,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.297000Z",
"spacegroup": 2
},
{
"id": "mp-604318",
"created_at": "2022-09-04T14:40:39.078397Z",
"structure_string": "K4\n1.0\n2.352767 -4.075113 0.000000\n2.352767 4.075113 0.000000\n0.000000 0.000000 15.280084\nK\n4\ndirect\n0.000000 0.000000 0.000000 K\n0.333333 0.666667 0.750000 K\n0.000000 0.000000 0.500000 K\n0.666667 0.333333 0.250000 K\n",
"nsites": 4,
"nelements": 1,
"elements": [
"K"
],
"chemical_system": "K",
"density": 0.8863242870425809,
"density_atomic": 0.013651666741064489,
"volume": 293.0045155561789,
"volume_molar": 44.11286089987297,
"formula_full": "K4",
"formula_reduced": "K",
"formula_anonymous": "A",
"energy": -4.39472201,
"energy_per_atom": -1.0986805025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.39472201,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0571651,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.834000Z",
"spacegroup": 194
}
]
}