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=energy_above_hull&page=81",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=79",
"results": [
{
"id": "mp-8780",
"created_at": "2022-09-04T14:40:21.569418Z",
"structure_string": "Cr6 N3\n1.0\n2.392307 -4.143597 0.000000\n2.392307 4.143597 0.000000\n0.000000 0.000000 4.409684\nCr N\n6 3\ndirect\n0.000000 0.673724 0.746519 Cr\n0.673724 0.000000 0.746519 Cr\n0.326276 0.326276 0.746519 Cr\n0.673724 0.673724 0.253481 Cr\n0.000000 0.326276 0.253481 Cr\n0.326276 0.000000 0.253481 Cr\n0.000000 0.000000 0.000000 N\n0.666667 0.333333 0.500000 N\n0.333333 0.666667 0.500000 N\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 6.723825369413457,
"density_atomic": 0.10294627195912831,
"volume": 87.42424401316035,
"volume_molar": 5.849790036487097,
"formula_full": "Cr6 N3",
"formula_reduced": "Cr2N",
"formula_anonymous": "AB2",
"energy": -87.48281588,
"energy_per_atom": -9.720312875555557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.39981588,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0357702,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.285000Z",
"spacegroup": 162
},
{
"id": "mp-758021",
"created_at": "2022-09-04T14:40:21.572855Z",
"structure_string": "Li4 V4 P16 O48\n1.0\n8.586017 0.000000 0.000000\n0.000000 7.508253 0.000000\n0.000000 6.042646 14.376585\nLi V P O\n4 4 16 48\ndirect\n0.585367 0.864697 0.074372 Li\n0.085367 0.135303 0.425628 Li\n0.914633 0.864697 0.574372 Li\n0.414633 0.135303 0.925628 Li\n0.658845 0.311938 0.647985 V\n0.841155 0.311938 0.147985 V\n0.158845 0.688062 0.852015 V\n0.341155 0.688062 0.352015 V\n0.277627 0.365315 0.568878 P\n0.047511 0.645600 0.216682 P\n0.232402 0.767179 0.044363 P\n0.032594 0.103377 0.690753 P\n0.732402 0.232821 0.455637 P\n0.547511 0.354400 0.283318 P\n0.532594 0.896623 0.809247 P\n0.222373 0.365315 0.068878 P\n0.777627 0.634685 0.931122 P\n0.467406 0.103377 0.190753 P\n0.452489 0.645600 0.716682 P\n0.267598 0.767179 0.544363 P\n0.967406 0.896623 0.309247 P\n0.767598 0.232821 0.955637 P\n0.952489 0.354400 0.783318 P\n0.722373 0.634685 0.431122 P\n0.373226 0.892795 0.033318 O\n0.122905 0.796927 0.121350 O\n0.069558 0.207428 0.761961 O\n0.290257 0.430330 0.464737 O\n0.164591 0.571875 0.294602 O\n0.785003 0.455543 0.405670 O\n0.411574 0.267677 0.629883 O\n0.456059 0.503817 0.301433 O\n0.123950 0.234366 0.596454 O\n0.608884 0.091400 0.772731 O\n0.956059 0.496183 0.198567 O\n0.863793 0.113851 0.664055 O\n0.638797 0.204481 0.541309 O\n0.285003 0.544457 0.094330 O\n0.664591 0.428125 0.205398 O\n0.790257 0.569670 0.035263 O\n0.138797 0.795519 0.958691 O\n0.363793 0.886149 0.835945 O\n0.622905 0.203073 0.378650 O\n0.108884 0.908600 0.727269 O\n0.873226 0.107205 0.466682 O\n0.623950 0.765634 0.903546 O\n0.430442 0.207428 0.261961 O\n0.911574 0.732323 0.870117 O\n0.088426 0.267677 0.129883 O\n0.569558 0.792572 0.738039 O\n0.376050 0.234366 0.096454 O\n0.126774 0.892795 0.533318 O\n0.891116 0.091400 0.272731 O\n0.377095 0.796927 0.621350 O\n0.636207 0.113851 0.164055 O\n0.861203 0.204481 0.041309 O\n0.209743 0.430330 0.964737 O\n0.335409 0.571875 0.794602 O\n0.714997 0.455543 0.905670 O\n0.361203 0.795519 0.458691 O\n0.136207 0.886149 0.335945 O\n0.043941 0.503817 0.801433 O\n0.391116 0.908600 0.227269 O\n0.876050 0.765634 0.403546 O\n0.543941 0.496183 0.698567 O\n0.588426 0.732323 0.370117 O\n0.214997 0.544457 0.594330 O\n0.835409 0.428125 0.705398 O\n0.709743 0.569670 0.535263 O\n0.930442 0.792572 0.238039 O\n0.877095 0.203073 0.878650 O\n0.626774 0.107205 0.966682 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.678721447693246,
"density_atomic": 0.0776866005345775,
"volume": 926.8007546288957,
"volume_molar": 7.751839723401988,
"formula_full": "Li4 V4 P16 O48",
"formula_reduced": "LiV(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -555.10261068,
"energy_per_atom": -7.709758481666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -515.32661068,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9992717,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.802000Z",
"spacegroup": 14
},
{
"id": "mp-1209929",
"created_at": "2022-09-04T14:40:21.574607Z",
"structure_string": "Ni1 O3\n1.0\n2.002966 -3.025457 0.000000\n2.002966 3.025457 0.000000\n0.000000 0.000000 8.392933\nNi O\n1 3\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ni",
"O"
],
"chemical_system": "Ni-O",
"density": 1.741690614670882,
"density_atomic": 0.03932345581299238,
"volume": 101.72045964175938,
"volume_molar": 15.314373153364354,
"formula_full": "Ni1 O3",
"formula_reduced": "NiO3",
"formula_anonymous": "AB3",
"energy": -18.8625596,
"energy_per_atom": -4.7156399,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.2605596,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8873217,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.277000Z",
"spacegroup": 65
},
{
"id": "mp-1233435",
"created_at": "2022-09-04T14:40:21.578510Z",
"structure_string": "Ca1 Mn4 Co2 O12\n1.0\n5.091226 -0.017672 -0.355759\n2.516396 4.375087 -0.001888\n-0.736678 0.420713 10.584119\nCa Mn Co O\n1 4 2 12\ndirect\n0.499382 0.902765 0.249970 Ca\n0.410313 0.291646 0.984200 Mn\n0.260640 0.865227 0.515901 Mn\n0.589813 0.201828 0.515842 Mn\n0.739468 0.626028 0.984185 Mn\n0.067181 0.959993 0.971362 Co\n0.932775 0.527105 0.528501 Co\n0.958899 0.177524 0.606542 O\n0.117671 0.267788 0.080929 O\n0.041265 0.636164 0.893458 O\n0.392224 0.976877 0.889751 O\n0.882333 0.885033 0.419051 O\n0.242935 0.199845 0.415068 O\n0.310054 0.516872 0.608770 O\n0.457920 0.603111 0.083318 O\n0.757018 0.943198 0.085023 O\n0.690131 0.326707 0.891270 O\n0.541989 0.560666 0.416629 O\n0.607988 0.869122 0.610232 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Co",
"O"
],
"chemical_system": "Ca-Co-Mn-O",
"density": 4.030503769967155,
"density_atomic": 0.08095165262640866,
"volume": 234.70799401322753,
"volume_molar": 7.439181986552071,
"formula_full": "Ca1 Mn4 Co2 O12",
"formula_reduced": "CaMn4(CoO6)2",
"formula_anonymous": "AB2C4D12",
"energy": -145.98327069,
"energy_per_atom": -7.68333003631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.79127069,
"band_gap": 1.1606999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9994654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.054000Z",
"spacegroup": 5
},
{
"id": "mp-1210425",
"created_at": "2022-09-04T14:40:21.580085Z",
"structure_string": "Na4 Mo12 N4 O40\n1.0\n7.681758 0.000000 0.000000\n0.000000 8.793960 0.000000\n0.000000 0.000000 14.976977\nNa Mo N O\n4 12 4 40\ndirect\n0.250000 0.971429 0.811584 Na\n0.750000 0.028571 0.188416 Na\n0.750000 0.528571 0.311584 Na\n0.250000 0.471429 0.688416 Na\n0.500466 0.617282 0.891983 Mo\n0.499534 0.382718 0.108017 Mo\n0.499534 0.882718 0.391983 Mo\n0.000466 0.382718 0.108017 Mo\n0.500466 0.117282 0.608017 Mo\n0.999534 0.617282 0.891983 Mo\n0.999534 0.117282 0.608017 Mo\n0.000466 0.882718 0.391983 Mo\n0.250000 0.800343 0.574457 Mo\n0.750000 0.199657 0.425543 Mo\n0.750000 0.699657 0.074457 Mo\n0.250000 0.300343 0.925543 Mo\n0.250000 0.858479 0.104022 N\n0.750000 0.141521 0.895978 N\n0.750000 0.641521 0.604022 N\n0.250000 0.358479 0.395978 N\n0.038425 0.810607 0.883143 O\n0.961575 0.189393 0.116857 O\n0.961575 0.689393 0.383143 O\n0.538425 0.189393 0.116857 O\n0.038425 0.310607 0.616857 O\n0.461575 0.810607 0.883143 O\n0.461575 0.310607 0.616857 O\n0.538425 0.689393 0.383143 O\n0.250000 0.882336 0.425770 O\n0.750000 0.117664 0.574230 O\n0.750000 0.617664 0.925770 O\n0.250000 0.382336 0.074230 O\n0.250000 0.781136 0.690819 O\n0.750000 0.218864 0.309181 O\n0.750000 0.718864 0.190819 O\n0.250000 0.281136 0.809181 O\n0.250000 0.613599 0.538606 O\n0.750000 0.386401 0.461394 O\n0.750000 0.886401 0.038606 O\n0.250000 0.113599 0.961394 O\n0.015139 0.878028 0.547074 O\n0.984861 0.121972 0.452926 O\n0.984861 0.621972 0.047074 O\n0.515139 0.121972 0.452926 O\n0.015139 0.378028 0.952926 O\n0.484861 0.878028 0.547074 O\n0.484861 0.378028 0.952926 O\n0.515139 0.621972 0.047074 O\n0.522572 0.554236 0.783203 O\n0.477428 0.445764 0.216797 O\n0.477428 0.945764 0.283203 O\n0.022572 0.445764 0.216797 O\n0.522572 0.054236 0.716797 O\n0.977428 0.554236 0.783203 O\n0.977428 0.054236 0.716797 O\n0.022572 0.945764 0.283203 O\n0.250000 0.564315 0.908336 O\n0.750000 0.435685 0.091664 O\n0.750000 0.935685 0.408336 O\n0.250000 0.064315 0.591664 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Na",
"Mo",
"N",
"O"
],
"chemical_system": "Mo-N-Na-O",
"density": 3.18281802109621,
"density_atomic": 0.05930372596407309,
"volume": 1011.740814335152,
"volume_molar": 10.154742660938853,
"formula_full": "Na4 Mo12 N4 O40",
"formula_reduced": "NaMo3NO10",
"formula_anonymous": "ABC3D10",
"energy": -447.87083642,
"energy_per_atom": -7.464513940333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.96683642,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.3087974,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.127000Z",
"spacegroup": 62
},
{
"id": "mp-24724",
"created_at": "2022-09-04T14:40:21.582084Z",
"structure_string": "Tb1 H2\n1.0\n0.000000 2.623000 2.623000\n2.623000 0.000000 2.623000\n2.623000 2.623000 0.000000\nTb H\n1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.750000 0.750000 0.750000 H\n0.250000 0.250000 0.250000 H\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Tb",
"H"
],
"chemical_system": "H-Tb",
"density": 7.404428540602138,
"density_atomic": 0.08311824931549915,
"volume": 36.09315673400001,
"volume_molar": 7.245269010829664,
"formula_full": "Tb1 H2",
"formula_reduced": "TbH2",
"formula_anonymous": "AB2",
"energy": -13.82250828,
"energy_per_atom": -4.60750276,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.46450828,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009987,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.673000Z",
"spacegroup": 225
},
{
"id": "mp-1229166",
"created_at": "2022-09-04T14:40:21.582499Z",
"structure_string": "Cs1 Np2 Se6\n1.0\n-2.062972 2.746409 11.960432\n2.062972 -2.746409 11.960432\n2.062972 2.746409 -11.960432\nCs Np Se\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Cs\n0.812087 0.812087 0.000000 Np\n0.187913 0.187913 0.000000 Np\n0.875488 0.619275 0.256214 Se\n0.124512 0.380725 0.743786 Se\n0.636939 0.380725 0.256214 Se\n0.363061 0.619275 0.743786 Se\n0.727639 0.227639 0.500000 Se\n0.272361 0.772361 0.500000 Se\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Cs",
"Np",
"Se"
],
"chemical_system": "Cs-Np-Se",
"density": 6.620258695201376,
"density_atomic": 0.03320298313082843,
"volume": 271.0599817051874,
"volume_molar": 18.137348491462927,
"formula_full": "Cs1 Np2 Se6",
"formula_reduced": "Cs(NpSe3)2",
"formula_anonymous": "AB2C6",
"energy": -59.87686681,
"energy_per_atom": -6.652985201111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.04486681,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.3057543,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.478000Z",
"spacegroup": 71
},
{
"id": "mp-1112427",
"created_at": "2022-09-04T14:40:21.591291Z",
"structure_string": "K2 Ga1 Au1 Cl6\n1.0\n0.000000 5.114716 5.114716\n5.114716 0.000000 5.114716\n5.114716 5.114716 0.000000\nK Ga Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Au\n0.763366 0.236634 0.236634 Cl\n0.236634 0.236634 0.763366 Cl\n0.236634 0.763366 0.763366 Cl\n0.236634 0.763366 0.236634 Cl\n0.763366 0.236634 0.763366 Cl\n0.763366 0.763366 0.236634 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Ga",
"Au",
"Cl"
],
"chemical_system": "Au-Cl-Ga-K",
"density": 3.460035397264673,
"density_atomic": 0.03736847994067122,
"volume": 267.6052120898868,
"volume_molar": 16.11556255314952,
"formula_full": "K2 Ga1 Au1 Cl6",
"formula_reduced": "K2GaAuCl6",
"formula_anonymous": "ABC2D6",
"energy": -34.97239443,
"energy_per_atom": -3.4972394430000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.28839443,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.42e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.472000Z",
"spacegroup": 225
},
{
"id": "mp-770362",
"created_at": "2022-09-04T14:40:21.602214Z",
"structure_string": "Li12 Al8 V4 O24\n1.0\n10.196810 0.000000 0.000000\n0.000000 5.883926 0.000000\n0.000000 5.732462 8.181731\nLi Al V O\n12 8 4 24\ndirect\n0.505133 0.202536 0.140278 Li\n0.844401 0.193996 0.123169 Li\n0.501365 0.740593 0.613628 Li\n0.344401 0.806004 0.376831 Li\n0.001365 0.259407 0.886372 Li\n0.005133 0.797464 0.359722 Li\n0.994867 0.202536 0.640278 Li\n0.998635 0.740593 0.113628 Li\n0.655599 0.193996 0.623169 Li\n0.498635 0.259407 0.386372 Li\n0.155599 0.806004 0.876831 Li\n0.494867 0.797464 0.859722 Li\n0.165171 0.211963 0.121941 Al\n0.836501 0.701302 0.626165 Al\n0.665171 0.788037 0.378059 Al\n0.336501 0.298698 0.873835 Al\n0.663499 0.701302 0.126165 Al\n0.334829 0.211963 0.621941 Al\n0.163499 0.298698 0.373835 Al\n0.834829 0.788037 0.878059 Al\n0.163864 0.713122 0.626019 V\n0.663864 0.286878 0.873981 V\n0.336136 0.713122 0.126019 V\n0.836136 0.286878 0.373981 V\n0.171516 0.995029 0.368445 O\n0.820111 0.490086 0.861686 O\n0.517419 0.935924 0.377215 O\n0.495540 0.433129 0.871764 O\n0.187379 0.458709 0.882177 O\n0.821970 0.939795 0.388516 O\n0.321970 0.060205 0.111484 O\n0.687379 0.541291 0.617823 O\n0.995540 0.566871 0.628236 O\n0.017419 0.064076 0.122785 O\n0.671516 0.004971 0.131555 O\n0.320111 0.509914 0.638314 O\n0.679889 0.490086 0.361686 O\n0.328484 0.995029 0.868445 O\n0.982581 0.935924 0.877215 O\n0.004460 0.433129 0.371764 O\n0.312621 0.458709 0.382177 O\n0.678030 0.939795 0.888516 O\n0.178030 0.060205 0.611484 O\n0.812621 0.541291 0.117823 O\n0.504460 0.566871 0.128236 O\n0.482581 0.064076 0.622785 O\n0.179889 0.509914 0.138314 O\n0.828484 0.004971 0.631555 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Al",
"V",
"O"
],
"chemical_system": "Al-Li-O-V",
"density": 3.0001641914082624,
"density_atomic": 0.09778325987929744,
"volume": 490.88156867801973,
"volume_molar": 6.158662298059671,
"formula_full": "Li12 Al8 V4 O24",
"formula_reduced": "Li3Al2VO6",
"formula_anonymous": "AB2C3D6",
"energy": -342.16416241,
"energy_per_atom": -7.128420050208334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.87616241,
"band_gap": 1.911,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9983864,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.366000Z",
"spacegroup": 14
},
{
"id": "mp-991676",
"created_at": "2022-09-04T14:40:21.621323Z",
"structure_string": "Nb1 Cu3 Te4\n1.0\n5.982573 0.000000 0.000000\n0.000000 5.982573 0.000000\n0.000000 0.000000 5.982573\nNb Cu Te\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.741982 0.741982 0.258018 Te\n0.741982 0.258018 0.741982 Te\n0.258018 0.741982 0.741982 Te\n0.258018 0.258018 0.258018 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Nb",
"Cu",
"Te"
],
"chemical_system": "Cu-Nb-Te",
"density": 6.157085103300047,
"density_atomic": 0.037361643067425634,
"volume": 214.1233453133364,
"volume_molar": 16.118511568487474,
"formula_full": "Nb1 Cu3 Te4",
"formula_reduced": "NbCu3Te4",
"formula_anonymous": "AB3C4",
"energy": -38.99238832,
"energy_per_atom": -4.87404854,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.30438832,
"band_gap": 0.9169,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042027,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.708000Z",
"spacegroup": 215
},
{
"id": "mp-1079054",
"created_at": "2022-09-04T14:40:21.653536Z",
"structure_string": "Ca2 Ir2 O6\n1.0\n1.832697 -6.281071 0.000000\n1.832697 6.281071 0.000000\n0.000000 0.000000 5.591699\nCa Ir O\n2 2 6\ndirect\n0.698365 0.301635 0.750000 Ca\n0.301635 0.698365 0.250000 Ca\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.504602 0.495398 0.750000 O\n0.495398 0.504602 0.250000 O\n0.848635 0.151365 0.001721 O\n0.151365 0.848635 0.998279 O\n0.848635 0.151365 0.498279 O\n0.151365 0.848635 0.501721 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ca",
"Ir",
"O"
],
"chemical_system": "Ca-Ir-O",
"density": 7.230919094170888,
"density_atomic": 0.07767868186655477,
"volume": 128.73544915681154,
"volume_molar": 7.752629956241425,
"formula_full": "Ca2 Ir2 O6",
"formula_reduced": "CaIrO3",
"formula_anonymous": "ABC3",
"energy": -69.1619666,
"energy_per_atom": -6.91619666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.0399666,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6640903,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.712000Z",
"spacegroup": 63
},
{
"id": "mp-1209092",
"created_at": "2022-09-04T14:40:21.655326Z",
"structure_string": "S4 N4 O12 F4\n1.0\n0.000000 -6.214615 0.000000\n-9.350694 0.000000 0.000000\n0.000000 0.000000 -7.858055\nS N O F\n4 4 12 4\ndirect\n0.750000 0.917986 0.806748 S\n0.250000 0.082014 0.193252 S\n0.250000 0.582014 0.306748 S\n0.750000 0.417986 0.693252 S\n0.750000 0.824347 0.335902 N\n0.250000 0.175653 0.664098 N\n0.250000 0.675653 0.835902 N\n0.750000 0.324347 0.164098 N\n0.750000 0.811359 0.941344 O\n0.250000 0.188641 0.058656 O\n0.250000 0.688641 0.441344 O\n0.750000 0.311359 0.558656 O\n0.946246 0.918761 0.705464 O\n0.053754 0.081239 0.294536 O\n0.053754 0.581239 0.205464 O\n0.446246 0.081239 0.294536 O\n0.946246 0.418761 0.794536 O\n0.553754 0.918761 0.705464 O\n0.553754 0.418761 0.794536 O\n0.446246 0.581239 0.205464 O\n0.750000 0.567882 0.595991 F\n0.250000 0.432118 0.404009 F\n0.250000 0.932118 0.095991 F\n0.750000 0.067882 0.904009 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"S",
"N",
"O",
"F"
],
"chemical_system": "F-N-O-S",
"density": 1.6446626336458425,
"density_atomic": 0.05255791201764663,
"volume": 456.63914487207666,
"volume_molar": 11.458105028940325,
"formula_full": "S4 N4 O12 F4",
"formula_reduced": "SNO3F",
"formula_anonymous": "ABCD3",
"energy": -127.60728469,
"energy_per_atom": -5.316970195416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.51528469,
"band_gap": 0.2695000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001363,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.858000Z",
"spacegroup": 62
}
]
}