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=-nelements&page=1755",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=1753",
"results": [
{
"id": "mp-754615",
"created_at": "2022-09-04T14:42:24.040481Z",
"structure_string": "Li6 V2 Cr4 O12\n1.0\n0.000252 -1.549927 2.536017\n12.085320 -4.133407 -2.530444\n3.486870 4.116874 2.519617\nLi V Cr O\n6 2 4 12\ndirect\n0.000003 0.666607 0.166705 Li\n0.500003 0.166601 0.166716 Li\n0.999997 0.997196 0.501232 Li\n0.500078 0.497951 0.500773 Li\n0.000001 0.336024 0.832197 Li\n0.499926 0.835327 0.832625 Li\n0.499998 0.166677 0.666642 V\n0.000003 0.666684 0.666644 V\n0.500369 0.499552 0.000845 Cr\n0.499620 0.833810 0.332445 Cr\n0.999980 0.999437 0.000067 Cr\n0.000028 0.333931 0.333248 Cr\n0.000814 0.502865 0.766205 O\n0.500634 0.002733 0.765593 O\n0.999203 0.830526 0.567095 O\n0.499347 0.330642 0.567715 O\n0.000509 0.838471 0.097240 O\n0.500655 0.338669 0.097903 O\n0.999503 0.494899 0.236074 O\n0.499316 0.994703 0.235409 O\n0.000558 0.171909 0.427631 O\n0.497932 0.671766 0.427565 O\n0.999435 0.161435 0.905683 O\n0.502085 0.661585 0.905747 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 4.036312910751988,
"density_atomic": 0.10733527385713218,
"volume": 223.59844194318657,
"volume_molar": 5.610588712910657,
"formula_full": "Li6 V2 Cr4 O12",
"formula_reduced": "Li3VCr2O6",
"formula_anonymous": "AB2C3D6",
"energy": -186.0605534,
"energy_per_atom": -7.752523058333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.4205534,
"band_gap": 1.874,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0002823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.108000Z",
"spacegroup": 12
},
{
"id": "mp-1180276",
"created_at": "2022-09-04T14:42:40.086526Z",
"structure_string": "Mg1 V1 Cu3 Se4\n1.0\n5.778372 0.000000 0.000000\n0.000000 5.778372 0.000000\n0.000000 0.000000 5.778372\nMg V Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.241691 0.241691 0.241691 Se\n0.758309 0.758309 0.241691 Se\n0.241691 0.758309 0.758309 Se\n0.758309 0.241691 0.758309 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Mg",
"V",
"Cu",
"Se"
],
"chemical_system": "Cu-Mg-Se-V",
"density": 5.006681449010499,
"density_atomic": 0.04664724692385718,
"volume": 192.93743132774372,
"volume_molar": 12.909959659205628,
"formula_full": "Mg1 V1 Cu3 Se4",
"formula_reduced": "MgVCu3Se4",
"formula_anonymous": "ABC3D4",
"energy": -42.53923023,
"energy_per_atom": -4.726581136666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.65123023000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9978694,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.401000Z",
"spacegroup": 215
},
{
"id": "mp-1027339",
"created_at": "2022-09-04T14:42:29.638187Z",
"structure_string": "Te4 Mo4 Se2 S2\n1.0\n1.699562 -2.943728 0.000000\n1.699562 2.943728 0.000000\n0.000000 0.000000 40.008862\nTe Mo Se S\n4 4 2 2\ndirect\n0.000000 0.000000 0.327487 Te\n0.333333 0.666667 0.423687 Te\n0.333333 0.666667 0.517344 Te\n0.000000 0.000000 0.233688 Te\n0.000000 0.000000 0.093880 Mo\n0.000000 0.000000 0.470512 Mo\n0.333333 0.666667 0.280603 Mo\n0.333333 0.666667 0.657943 Mo\n0.000000 0.000000 0.699136 Se\n0.000000 0.000000 0.616745 Se\n0.333333 0.666667 0.056300 S\n0.333333 0.666667 0.131422 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te",
"density": 4.629926760998081,
"density_atomic": 0.029975080681438192,
"volume": 400.33253379801226,
"volume_molar": 20.090490577825726,
"formula_full": "Te4 Mo4 Se2 S2",
"formula_reduced": "Te2Mo2SeS",
"formula_anonymous": "ABC2D2",
"energy": -80.43922722,
"energy_per_atom": -6.7032689350000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.80122722,
"band_gap": 1.4237000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.259000Z",
"spacegroup": 156
},
{
"id": "mp-774473",
"created_at": "2022-09-04T14:42:28.716377Z",
"structure_string": "Li4 Nb4 Cu4 O16\n1.0\n6.223980 0.000000 0.000000\n0.000000 6.223980 0.000000\n0.000000 0.000000 8.233518\nLi Nb Cu O\n4 4 4 16\ndirect\n0.500000 0.716964 0.000000 Li\n0.500000 0.283036 0.500000 Li\n0.716964 0.500000 0.250000 Li\n0.283036 0.500000 0.750000 Li\n0.712537 0.000000 0.250000 Nb\n0.000000 0.712537 0.000000 Nb\n0.000000 0.287463 0.500000 Nb\n0.287463 0.000000 0.750000 Nb\n0.756826 0.756826 0.625000 Cu\n0.756826 0.243174 0.875000 Cu\n0.243174 0.756826 0.375000 Cu\n0.243174 0.243174 0.125000 Cu\n0.519037 0.762778 0.260026 O\n0.519037 0.237222 0.239974 O\n0.762778 0.519037 0.989974 O\n0.762778 0.480963 0.510026 O\n0.765407 0.975692 0.008891 O\n0.765407 0.024308 0.491109 O\n0.975692 0.765407 0.241109 O\n0.975692 0.234593 0.258891 O\n0.024308 0.765407 0.758891 O\n0.024308 0.234593 0.741109 O\n0.234593 0.024308 0.508891 O\n0.234593 0.975692 0.991109 O\n0.237222 0.519037 0.010026 O\n0.237222 0.480963 0.489974 O\n0.480963 0.762778 0.739974 O\n0.480963 0.237222 0.760026 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Nb-O",
"density": 4.735441828885999,
"density_atomic": 0.08778821431236564,
"volume": 318.9494195698202,
"volume_molar": 6.859851071320556,
"formula_full": "Li4 Nb4 Cu4 O16",
"formula_reduced": "LiNbCuO4",
"formula_anonymous": "ABCD4",
"energy": -206.01033298,
"energy_per_atom": -7.357511892142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.01833298,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0004789,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.259000Z",
"spacegroup": 95
},
{
"id": "mp-581263",
"created_at": "2022-09-04T14:42:24.051487Z",
"structure_string": "Sr13 Al6 Si8 O1\n1.0\n2.420080 11.448625 0.000000\n-2.420080 11.448625 0.000000\n0.000000 10.132470 14.342470\nSr Al Si O\n13 6 8 1\ndirect\n0.193940 0.193940 0.853040 Sr\n0.997739 0.997739 0.359084 Sr\n0.998522 0.998522 0.120579 Sr\n0.193481 0.193481 0.608864 Sr\n0.184846 0.184846 0.108570 Sr\n0.154580 0.154580 0.382903 Sr\n0.500000 0.500000 0.500000 Sr\n0.845420 0.845420 0.617097 Sr\n0.806519 0.806519 0.391136 Sr\n0.815154 0.815154 0.891430 Sr\n0.806060 0.806060 0.146960 Sr\n0.001478 0.001478 0.879421 Sr\n0.002261 0.002261 0.640916 Sr\n0.433893 0.433893 0.809127 Al\n0.569336 0.569336 0.947500 Al\n0.427532 0.427532 0.294883 Al\n0.566107 0.566107 0.190873 Al\n0.572468 0.572468 0.705117 Al\n0.430664 0.430664 0.052500 Al\n0.639126 0.639126 0.016227 Si\n0.644755 0.644755 0.771432 Si\n0.355245 0.355245 0.228568 Si\n0.369252 0.369252 0.733871 Si\n0.367080 0.367080 0.465845 Si\n0.632920 0.632920 0.534155 Si\n0.630748 0.630748 0.266129 Si\n0.360874 0.360874 0.983773 Si\n0.000000 0.000000 0.500000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Sr",
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si-Sr",
"density": 3.2210168238456065,
"density_atomic": 0.03523068056251123,
"volume": 794.7618255718467,
"volume_molar": 17.093455658100815,
"formula_full": "Sr13 Al6 Si8 O1",
"formula_reduced": "Sr13Al6Si8O",
"formula_anonymous": "AB6C8D13",
"energy": -109.14012136,
"energy_per_atom": -3.897861477142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.45312136,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0780807,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.692000Z",
"spacegroup": 12
},
{
"id": "mp-1079925",
"created_at": "2022-09-04T14:42:28.661267Z",
"structure_string": "Sr2 Y1 Cr1 O6\n1.0\n0.000000 4.101033 4.101033\n4.101033 0.000000 4.101033\n4.101033 4.101033 0.000000\nSr Y Cr O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Cr\n0.769259 0.769259 0.230741 O\n0.230741 0.769259 0.230741 O\n0.769259 0.230741 0.230741 O\n0.230741 0.230741 0.769259 O\n0.769259 0.230741 0.769259 O\n0.230741 0.769259 0.769259 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Y",
"Cr",
"O"
],
"chemical_system": "Cr-O-Sr-Y",
"density": 4.96114977016093,
"density_atomic": 0.07249202181179094,
"volume": 137.946214632594,
"volume_molar": 8.307315218266528,
"formula_full": "Sr2 Y1 Cr1 O6",
"formula_reduced": "Sr2YCrO6",
"formula_anonymous": "ABC2D6",
"energy": -77.82047706,
"energy_per_atom": -7.782047706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.69947706,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9978197,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.971000Z",
"spacegroup": 225
},
{
"id": "mp-759471",
"created_at": "2022-09-04T14:42:28.661934Z",
"structure_string": "Li7 V1 O5 F1\n1.0\n5.377868 0.007694 0.011326\n2.670267 5.284945 -0.017585\n-2.648377 -1.417775 4.490826\nLi V O F\n7 1 5 1\ndirect\n0.233851 0.368447 0.461528 Li\n0.472778 0.668189 0.899435 Li\n0.289509 0.972487 0.623034 Li\n0.744817 0.985788 0.346774 Li\n0.485052 0.356920 0.112583 Li\n0.912555 0.386340 0.806402 Li\n0.782876 0.626456 0.514422 Li\n0.958233 0.017076 0.976315 V\n0.074836 0.767438 0.617242 O\n0.235705 0.181551 0.066068 O\n0.613209 0.259127 0.778817 O\n0.771853 0.780130 0.913613 O\n0.911779 0.240193 0.384776 O\n0.408547 0.742357 0.248490 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.5850006741070604,
"density_atomic": 0.1097809016952989,
"volume": 127.52673537750252,
"volume_molar": 5.48559965076137,
"formula_full": "Li7 V1 O5 F1",
"formula_reduced": "Li7VO5F",
"formula_anonymous": "ABC5D7",
"energy": -81.86118124,
"energy_per_atom": -5.847227231428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.26418124,
"band_gap": 1.9825,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999591,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.035000Z",
"spacegroup": 1
},
{
"id": "mp-1174631",
"created_at": "2022-09-04T14:42:21.637557Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n-5.135440 0.000000 0.000000\n-0.885844 -7.609353 0.000000\n2.520686 3.467669 6.409097\nLi Mn Co O\n8 2 4 14\ndirect\n0.508194 0.214034 0.077970 Li\n0.505866 0.485630 0.493464 Li\n0.501433 0.645296 0.215636 Li\n0.502402 0.927404 0.643851 Li\n0.500803 0.075174 0.364726 Li\n0.485634 0.354228 0.773914 Li\n0.497879 0.789316 0.930914 Li\n0.995031 0.285062 0.428061 Li\n0.004045 0.003131 0.005081 Mn\n0.999445 0.428076 0.143763 Mn\n0.998300 0.572006 0.856922 Co\n0.011697 0.873255 0.296823 Co\n0.987280 0.149021 0.703281 Co\n0.000627 0.706086 0.567999 Co\n0.216361 0.972454 0.822099 O\n0.223500 0.245026 0.227468 O\n0.219374 0.400159 0.961328 O\n0.231331 0.657339 0.376585 O\n0.237648 0.839581 0.109047 O\n0.239929 0.089320 0.531710 O\n0.220359 0.548587 0.689615 O\n0.771278 0.468311 0.311349 O\n0.779999 0.759998 0.770094 O\n0.769513 0.886676 0.468612 O\n0.777374 0.185521 0.913379 O\n0.752374 0.311711 0.611437 O\n0.789187 0.603686 0.039278 O\n0.773138 0.023913 0.165596 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.144729002527918,
"density_atomic": 0.11179845340739158,
"volume": 250.45069181743057,
"volume_molar": 5.386604712728382,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -183.18956276,
"energy_per_atom": -6.542484384285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.68356276,
"band_gap": 0.6991999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9992448,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.039000Z",
"spacegroup": 1
},
{
"id": "mp-17972",
"created_at": "2022-09-04T14:42:24.070806Z",
"structure_string": "Zn4 Hg4 O2 F12\n1.0\n0.000000 5.316001 5.316001\n5.316001 0.000000 5.316001\n5.316001 5.316001 0.000000\nZn Hg O F\n4 4 2 12\ndirect\n0.125000 0.125000 0.625000 Zn\n0.125000 0.625000 0.125000 Zn\n0.625000 0.125000 0.125000 Zn\n0.125000 0.125000 0.125000 Zn\n0.625000 0.625000 0.125000 Hg\n0.625000 0.125000 0.625000 Hg\n0.125000 0.625000 0.625000 Hg\n0.625000 0.625000 0.625000 Hg\n0.750000 0.750000 0.750000 O\n0.500000 0.500000 0.500000 O\n0.049478 0.450522 0.049478 F\n0.799478 0.200522 0.799478 F\n0.049478 0.049478 0.450522 F\n0.450522 0.049478 0.049478 F\n0.049478 0.450522 0.450522 F\n0.450522 0.450522 0.049478 F\n0.450522 0.049478 0.450522 F\n0.200522 0.799478 0.799478 F\n0.799478 0.200522 0.200522 F\n0.200522 0.799478 0.200522 F\n0.799478 0.799478 0.200522 F\n0.200522 0.200522 0.799478 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Zn",
"Hg",
"O",
"F"
],
"chemical_system": "F-Hg-O-Zn",
"density": 7.317183289828485,
"density_atomic": 0.07322131483809101,
"volume": 300.4589585511679,
"volume_molar": 8.224573368173356,
"formula_full": "Zn4 Hg4 O2 F12",
"formula_reduced": "Zn2Hg2OF6",
"formula_anonymous": "AB2C2D6",
"energy": -83.97761031,
"energy_per_atom": -3.8171641050000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.05961031,
"band_gap": 0.8682,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.390000Z",
"spacegroup": 227
},
{
"id": "mp-1179238",
"created_at": "2022-09-04T14:42:28.670372Z",
"structure_string": "Zn4 Fe4 S8 O64\n1.0\n16.660222 0.000000 0.000000\n0.000000 7.200275 0.000000\n0.000000 6.714845 10.294774\nZn Fe S O\n4 4 8 64\ndirect\n0.331108 0.797616 0.879023 Zn\n0.168892 0.797616 0.379023 Zn\n0.668892 0.202384 0.120977 Zn\n0.831108 0.202384 0.620977 Zn\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.350204 0.198502 0.578678 S\n0.149796 0.198502 0.078678 S\n0.649796 0.801498 0.421322 S\n0.850204 0.801498 0.921322 S\n0.435874 0.179420 0.200060 S\n0.064126 0.179420 0.700060 S\n0.564126 0.820580 0.799940 S\n0.935874 0.820580 0.299940 S\n0.384165 0.076226 0.522457 O\n0.115835 0.076226 0.022457 O\n0.615835 0.923774 0.477543 O\n0.884165 0.923774 0.977543 O\n0.308161 0.035009 0.705008 O\n0.191839 0.035009 0.205008 O\n0.691839 0.964991 0.294992 O\n0.808161 0.964991 0.794992 O\n0.417261 0.289363 0.621384 O\n0.082739 0.289363 0.121384 O\n0.582739 0.710637 0.378616 O\n0.917261 0.710637 0.878616 O\n0.293723 0.366766 0.491329 O\n0.206277 0.366766 0.991329 O\n0.706277 0.633234 0.508671 O\n0.793723 0.633234 0.008671 O\n0.372724 0.010911 0.246296 O\n0.127276 0.010911 0.746296 O\n0.627276 0.989089 0.753704 O\n0.872724 0.989089 0.253704 O\n0.489801 0.146546 0.306627 O\n0.010199 0.146546 0.806627 O\n0.510199 0.853454 0.693373 O\n0.989801 0.853454 0.193373 O\n0.396407 0.401938 0.146735 O\n0.103593 0.401938 0.646735 O\n0.603593 0.598062 0.853265 O\n0.896407 0.598062 0.353265 O\n0.485789 0.170692 0.102803 O\n0.014211 0.170692 0.602803 O\n0.514211 0.829308 0.897197 O\n0.985789 0.829308 0.397197 O\n0.463803 0.709500 0.528356 O\n0.036197 0.709500 0.028356 O\n0.536197 0.290500 0.471644 O\n0.963803 0.290500 0.971644 O\n0.411917 0.585114 0.938326 O\n0.088083 0.585114 0.438326 O\n0.588083 0.414886 0.061674 O\n0.911917 0.414886 0.561674 O\n0.261821 0.707429 0.114791 O\n0.238179 0.707429 0.614791 O\n0.738179 0.292571 0.885209 O\n0.761821 0.292571 0.385209 O\n0.316312 0.251942 0.858290 O\n0.183688 0.251942 0.358290 O\n0.683688 0.748058 0.141710 O\n0.816312 0.748058 0.641710 O\n0.445874 0.555562 0.358553 O\n0.054126 0.555562 0.858553 O\n0.554126 0.444438 0.641447 O\n0.945874 0.444438 0.141447 O\n0.261505 0.777666 0.490855 O\n0.238495 0.777666 0.990855 O\n0.738495 0.222334 0.509145 O\n0.761505 0.222334 0.009145 O\n0.294786 0.647767 0.694131 O\n0.205214 0.647767 0.194131 O\n0.705214 0.352233 0.305869 O\n0.794786 0.352233 0.805869 O\n0.385200 0.216166 0.898901 O\n0.114800 0.216166 0.398901 O\n0.614800 0.783834 0.101099 O\n0.885200 0.783834 0.601099 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Zn",
"Fe",
"S",
"O"
],
"chemical_system": "Fe-O-S-Zn",
"density": 2.373938938674965,
"density_atomic": 0.06478035177974123,
"volume": 1234.9423521503386,
"volume_molar": 9.296245843918534,
"formula_full": "Zn4 Fe4 S8 O64",
"formula_reduced": "ZnFe(SO8)2",
"formula_anonymous": "ABC2D16",
"energy": -422.30246361,
"energy_per_atom": -5.278780795125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.27846361,
"band_gap": 0.0047000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9944537,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.624000Z",
"spacegroup": 14
},
{
"id": "mp-772112",
"created_at": "2022-09-04T14:42:28.738059Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n9.787294 0.000000 0.000000\n-4.887986 -8.495342 0.000000\n-0.131139 0.013193 -13.949651\nLi V P O\n12 6 16 58\ndirect\n0.237536 0.901794 0.445656 Li\n0.094447 0.332681 0.441735 Li\n0.320720 0.663949 0.110640 Li\n0.232456 0.328246 0.935438 Li\n0.672098 0.907242 0.935462 Li\n0.336755 0.235329 0.564339 Li\n0.668174 0.760461 0.441068 Li\n0.330034 0.096194 0.057625 Li\n0.766439 0.665473 0.052818 Li\n0.765652 0.100426 0.562873 Li\n0.000612 0.997652 0.988965 Li\n0.985652 0.949162 0.513075 Li\n0.436078 0.436824 0.748282 V\n0.565620 0.562456 0.252224 V\n0.436665 0.999038 0.249439 V\n0.565404 0.002516 0.751458 V\n0.000228 0.564262 0.751684 V\n0.996199 0.437841 0.247540 V\n0.084518 0.780402 0.155510 P\n0.222763 0.912706 0.661503 P\n0.084514 0.312636 0.655712 P\n0.333428 0.664686 0.870403 P\n0.334757 0.666753 0.370027 P\n0.223201 0.316147 0.158621 P\n0.312728 0.225608 0.343855 P\n0.684979 0.906586 0.155369 P\n0.313965 0.091190 0.844353 P\n0.685778 0.777160 0.656387 P\n0.777248 0.689219 0.839967 P\n0.668728 0.332903 0.630906 P\n0.662784 0.332688 0.129357 P\n0.920932 0.695905 0.345465 P\n0.775608 0.085798 0.340873 P\n0.917812 0.221531 0.841591 P\n0.010922 0.798813 0.429150 O\n0.085737 0.746383 0.662117 O\n0.224122 0.016650 0.934451 O\n0.254624 0.922442 0.155432 O\n0.099658 0.629353 0.166644 O\n0.189859 0.668482 0.824615 O\n0.088734 0.468698 0.667607 O\n0.006715 0.197887 0.922638 O\n0.081825 0.341732 0.159548 O\n0.327888 0.813723 0.327012 O\n0.382698 0.917495 0.673826 O\n0.189358 0.515579 0.327359 O\n0.331219 0.658591 0.978546 O\n0.337243 0.671516 0.476844 O\n0.325247 0.510592 0.831666 O\n0.518945 0.890474 0.169986 O\n0.487583 0.811340 0.834679 O\n0.253606 0.335219 0.658624 O\n0.205986 0.206363 0.250064 O\n0.227741 0.228940 0.432950 O\n0.231269 0.232815 0.069660 O\n0.373987 0.480190 0.172946 O\n0.489513 0.675215 0.330228 O\n0.342270 0.262046 0.838178 O\n0.530170 0.620843 0.667817 O\n0.657691 0.919335 0.659769 O\n0.204272 0.003952 0.752005 O\n0.222550 0.001360 0.571218 O\n0.773236 0.996393 0.430076 O\n0.337489 0.082666 0.343369 O\n0.469909 0.381044 0.330761 O\n0.663421 0.738820 0.159883 O\n0.513474 0.324192 0.669216 O\n0.619980 0.534360 0.827455 O\n0.776999 0.778663 0.929011 O\n0.774737 0.788437 0.566518 O\n0.795019 0.799319 0.748331 O\n0.749988 0.664897 0.343167 O\n0.512858 0.182111 0.170890 O\n0.468760 0.090933 0.832829 O\n0.666278 0.483327 0.171826 O\n0.656127 0.334076 0.023045 O\n0.667739 0.327656 0.523876 O\n0.812031 0.477995 0.679471 O\n0.620543 0.089002 0.328124 O\n0.677042 0.186121 0.671269 O\n0.916359 0.662315 0.838971 O\n0.003625 0.798662 0.250540 O\n0.990170 0.784363 0.071689 O\n0.925739 0.542016 0.335185 O\n0.810201 0.334999 0.176387 O\n0.921784 0.378460 0.836346 O\n0.744436 0.081473 0.839941 O\n0.764056 0.985720 0.064200 O\n0.793725 0.998576 0.247214 O\n0.918824 0.253196 0.340860 O\n0.000825 0.223659 0.564877 O\n0.991427 0.197560 0.743136 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.59487838460577,
"density_atomic": 0.07931968551392807,
"volume": 1159.8633983974298,
"volume_molar": 7.592239834262262,
"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -695.20328409,
"energy_per_atom": -7.55655743576087,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -645.15728409,
"band_gap": 0.9861,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9978214,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.463000Z",
"spacegroup": 1
},
{
"id": "mp-705520",
"created_at": "2022-09-04T14:42:21.743503Z",
"structure_string": "Sn12 H16 N8 O40\n1.0\n9.183113 0.000000 0.000000\n0.000000 7.931887 0.000000\n0.000000 7.765970 14.373213\nSn H N O\n12 16 8 40\ndirect\n0.803321 0.219581 0.821369 Sn\n0.696679 0.219581 0.321369 Sn\n0.196679 0.780419 0.178631 Sn\n0.303321 0.780419 0.678631 Sn\n0.777585 0.173951 0.612195 Sn\n0.722415 0.173951 0.112195 Sn\n0.222415 0.826049 0.387805 Sn\n0.277585 0.826049 0.887805 Sn\n0.766489 0.754073 0.839000 Sn\n0.733511 0.754073 0.339000 Sn\n0.233511 0.245927 0.161000 Sn\n0.266489 0.245927 0.661000 Sn\n0.911381 0.822813 0.673626 H\n0.588619 0.822813 0.173626 H\n0.088619 0.177187 0.326374 H\n0.411381 0.177187 0.826374 H\n0.561947 0.050839 0.764703 H\n0.938053 0.050839 0.264703 H\n0.438053 0.949161 0.235297 H\n0.061947 0.949161 0.735297 H\n0.927003 0.427101 0.651870 H\n0.572997 0.427101 0.151870 H\n0.072997 0.572899 0.348130 H\n0.427003 0.572899 0.848130 H\n0.928538 0.875525 0.940482 H\n0.571462 0.875525 0.440482 H\n0.071462 0.124475 0.059518 H\n0.428538 0.124475 0.559518 H\n0.589980 0.795436 0.023607 N\n0.910020 0.795436 0.523607 N\n0.410020 0.204564 0.976393 N\n0.089980 0.204564 0.476393 N\n0.429568 0.386046 0.388281 N\n0.070432 0.386046 0.888281 N\n0.570432 0.613954 0.611719 N\n0.929568 0.613954 0.111719 N\n0.892353 0.902336 0.704438 O\n0.607647 0.902336 0.204438 O\n0.107647 0.097664 0.295562 O\n0.392353 0.097664 0.795562 O\n0.669847 0.042344 0.757390 O\n0.830153 0.042344 0.257390 O\n0.330153 0.957656 0.242610 O\n0.169847 0.957656 0.742610 O\n0.906194 0.287484 0.687397 O\n0.593806 0.287484 0.187397 O\n0.093806 0.712516 0.312603 O\n0.406194 0.712516 0.812603 O\n0.902633 0.932541 0.873723 O\n0.597367 0.932541 0.373723 O\n0.097367 0.067459 0.126277 O\n0.402633 0.067459 0.626277 O\n0.656185 0.950577 0.000348 O\n0.843815 0.950577 0.500348 O\n0.343815 0.049423 0.999652 O\n0.156185 0.049423 0.499652 O\n0.552746 0.689705 0.108125 O\n0.947254 0.689705 0.608125 O\n0.447254 0.310295 0.891875 O\n0.052746 0.310295 0.391875 O\n0.558758 0.742428 0.963337 O\n0.941242 0.742428 0.463337 O\n0.441242 0.257572 0.036663 O\n0.058758 0.257572 0.536663 O\n0.364592 0.458148 0.432578 O\n0.135408 0.458148 0.932578 O\n0.635408 0.541852 0.567422 O\n0.864592 0.541852 0.067422 O\n0.476071 0.212776 0.432320 O\n0.023929 0.212776 0.932320 O\n0.523929 0.787224 0.567680 O\n0.976071 0.787224 0.067680 O\n0.452325 0.481674 0.301567 O\n0.047675 0.481674 0.801567 O\n0.547675 0.518326 0.698433 O\n0.952325 0.518326 0.198433 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Sn",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-Sn",
"density": 3.47779019570719,
"density_atomic": 0.07259275583674805,
"volume": 1046.9364211893871,
"volume_molar": 8.295787493648863,
"formula_full": "Sn12 H16 N8 O40",
"formula_reduced": "Sn3H4(NO5)2",
"formula_anonymous": "A2B3C4D10",
"energy": -460.56181181,
"energy_per_atom": -6.060023839605263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -433.08181181,
"band_gap": 2.4932,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004823,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.594000Z",
"spacegroup": 14
}
]
}