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_per_atom&page=10228",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=10226",
"results": [
{
"id": "mp-1644086",
"created_at": "2022-09-04T14:40:57.171215Z",
"structure_string": "Na8 V4 B4 P4 O28\n1.0\n0.233420 6.474564 5.433759\n0.247243 -6.491923 5.453950\n9.003936 -0.001168 -5.265674\nNa V B P O\n8 4 4 4 28\ndirect\n0.720086 0.719061 0.205233 Na\n0.219984 0.222244 0.207949 Na\n0.471703 0.968910 0.206990 Na\n0.969264 0.468536 0.203582 Na\n0.024238 0.531072 0.794344 Na\n0.532588 0.034080 0.798257 Na\n0.779005 0.773706 0.791924 Na\n0.282419 0.281734 0.797757 Na\n0.436967 0.686502 0.344199 V\n0.067292 0.816561 0.660656 V\n0.934109 0.187725 0.343119 V\n0.559050 0.309605 0.653699 V\n0.784817 0.031451 0.083829 B\n0.283205 0.535648 0.084557 B\n0.715090 0.465554 0.913732 B\n0.222479 0.972673 0.916585 B\n0.712009 0.462549 0.439575 P\n0.212018 0.963132 0.438663 P\n0.787113 0.035380 0.560758 P\n0.285390 0.536615 0.560307 P\n0.309570 0.059804 0.054711 O\n0.810834 0.560848 0.049057 O\n0.188178 0.443038 0.948535 O\n0.692783 0.937211 0.947664 O\n0.928536 0.177946 0.150024 O\n0.429510 0.678918 0.150431 O\n0.570759 0.320950 0.849799 O\n0.074108 0.824299 0.847100 O\n0.752722 0.999162 0.206675 O\n0.251370 0.503213 0.207663 O\n0.744290 0.495249 0.788832 O\n0.256436 0.006644 0.797767 O\n0.644387 0.890950 0.423142 O\n0.140141 0.396017 0.422447 O\n0.853318 0.602058 0.578984 O\n0.356860 0.106616 0.578061 O\n0.591248 0.342281 0.480796 O\n0.091310 0.843658 0.479219 O\n0.904827 0.152507 0.516400 O\n0.406232 0.651675 0.516760 O\n0.606024 0.546861 0.344936 O\n0.108696 0.051557 0.346961 O\n0.796678 0.354584 0.345654 O\n0.300766 0.858606 0.347854 O\n0.702804 0.140361 0.655020 O\n0.202314 0.650442 0.652143 O\n0.898615 0.950833 0.652685 O\n0.387860 0.450972 0.654966 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"V",
"B",
"P",
"O"
],
"chemical_system": "B-Na-O-P-V",
"density": 2.554089371167083,
"density_atomic": 0.07362259679752928,
"volume": 651.9737429529359,
"volume_molar": 8.179745108097164,
"formula_full": "Na8 V4 B4 P4 O28",
"formula_reduced": "Na2VBPO7",
"formula_anonymous": "ABCD2E7",
"energy": -356.50774262,
"energy_per_atom": -7.427244637916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.47174262,
"band_gap": 0.2917999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.000041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.700000Z",
"spacegroup": 8
},
{
"id": "mp-1018179",
"created_at": "2022-09-04T14:40:57.179932Z",
"structure_string": "Al1 Au2\n1.0\n-1.685503 1.685503 4.485259\n1.685503 -1.685503 4.485259\n1.685503 1.685503 -4.485259\nAl Au\n1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.655935 0.655935 0.000000 Au\n0.344065 0.344065 0.000000 Au\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Al",
"Au"
],
"chemical_system": "Al-Au",
"density": 13.713129878032275,
"density_atomic": 0.058859243693721114,
"volume": 50.96905450587754,
"volume_molar": 10.231427354616892,
"formula_full": "Al1 Au2",
"formula_reduced": "AlAu2",
"formula_anonymous": "AB2",
"energy": -11.21208861,
"energy_per_atom": -3.73736287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.21208861,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016786,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.360000Z",
"spacegroup": 139
},
{
"id": "mp-1177030",
"created_at": "2022-09-04T14:40:57.181460Z",
"structure_string": "Li5 V6 O5 F19\n1.0\n5.247863 0.000000 0.000000\n-0.069224 5.408419 0.000000\n-0.014537 -2.694955 15.889692\nLi V O F\n5 6 5 19\ndirect\n0.974471 0.582946 0.107109 Li\n0.204879 0.961003 0.494738 Li\n0.715599 0.210689 0.846347 Li\n0.804110 0.478547 0.509624 Li\n0.314136 0.699521 0.830505 Li\n0.481266 0.471692 0.004520 V\n0.534281 0.811761 0.662578 V\n0.026051 0.680470 0.330198 V\n0.972409 0.025496 0.000305 V\n0.494575 0.158277 0.327136 V\n0.032077 0.356379 0.670425 V\n0.269365 0.243686 0.023264 O\n0.273535 0.894447 0.355547 O\n0.777749 0.258200 0.974434 O\n0.280468 0.566731 0.689924 O\n0.779398 0.603262 0.641445 O\n0.205704 0.382138 0.353174 F\n0.715799 0.446955 0.315572 F\n0.083107 0.920048 0.886180 F\n0.084500 0.584148 0.217084 F\n0.423508 0.768995 0.547201 F\n0.573236 0.906968 0.782479 F\n0.618530 0.570959 0.113158 F\n0.927478 0.728740 0.448877 F\n0.194812 0.721320 0.025007 F\n0.226186 0.054857 0.680765 F\n0.726443 0.112585 0.645824 F\n0.782246 0.936628 0.307767 F\n0.069058 0.268354 0.547269 F\n0.921916 0.045669 0.114417 F\n0.430434 0.435388 0.881936 F\n0.920746 0.390852 0.782700 F\n0.418389 0.107903 0.220175 F\n0.579766 0.234251 0.440805 F\n0.699209 0.764685 0.978874 F\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.876802903521996,
"density_atomic": 0.07760679468289057,
"volume": 450.99143886838306,
"volume_molar": 7.759811218343823,
"formula_full": "Li5 V6 O5 F19",
"formula_reduced": "Li5V6O5F19",
"formula_anonymous": "A5B5C6D19",
"energy": -228.76114651,
"energy_per_atom": -6.536032757428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.34814651,
"band_gap": 0.3494,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.998742,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.859000Z",
"spacegroup": 1
},
{
"id": "mp-639747",
"created_at": "2022-09-04T14:40:57.181822Z",
"structure_string": "Ba1\n1.0\n3.953643 0.000000 0.000000\n0.000000 3.953643 0.000000\n0.000000 0.000000 3.953643\nBa\n1\ndirect\n0.000000 0.000000 0.000000 Ba\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Ba"
],
"chemical_system": "Ba",
"density": 3.6898836803357216,
"density_atomic": 0.016181085233557612,
"volume": 61.800552037518536,
"volume_molar": 37.21716234156414,
"formula_full": "Ba1",
"formula_reduced": "Ba",
"formula_anonymous": "A",
"energy": -1.6229062,
"energy_per_atom": -1.6229062,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1.6229062,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028709,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.748000Z",
"spacegroup": 221
},
{
"id": "mp-600053",
"created_at": "2022-09-04T14:40:57.157888Z",
"structure_string": "Si28 O56\n1.0\n5.276908 0.000000 0.000000\n0.000000 14.084213 0.000000\n0.000000 0.000000 22.679505\nSi O\n28 56\ndirect\n0.500000 0.143783 0.500000 Si\n0.000000 0.856217 0.000000 Si\n0.000000 0.010599 0.500000 Si\n0.500000 0.989401 0.000000 Si\n0.500000 0.227300 0.372048 Si\n0.000000 0.772700 0.127952 Si\n0.000000 0.772700 0.872048 Si\n0.500000 0.227300 0.627952 Si\n0.500000 0.405458 0.300198 Si\n0.000000 0.594542 0.199802 Si\n0.000000 0.594542 0.800198 Si\n0.500000 0.405458 0.699802 Si\n0.500000 0.079251 0.128018 Si\n0.000000 0.920749 0.371982 Si\n0.000000 0.920749 0.628018 Si\n0.500000 0.079251 0.871982 Si\n0.000000 0.384091 0.220105 Si\n0.500000 0.615909 0.279895 Si\n0.500000 0.615909 0.720105 Si\n0.000000 0.384091 0.779895 Si\n0.000000 0.177941 0.177435 Si\n0.500000 0.822059 0.322565 Si\n0.500000 0.822059 0.677435 Si\n0.000000 0.177941 0.822565 Si\n0.000000 0.129186 0.316054 Si\n0.500000 0.870814 0.183946 Si\n0.500000 0.870814 0.816054 Si\n0.000000 0.129186 0.683946 Si\n0.500000 0.212473 0.557290 O\n0.000000 0.787527 0.942710 O\n0.000000 0.787527 0.057290 O\n0.500000 0.212473 0.442710 O\n0.750038 0.077390 0.500000 O\n0.250038 0.922610 0.000000 O\n0.749962 0.922610 0.000000 O\n0.249962 0.077390 0.500000 O\n0.000000 0.943542 0.442056 O\n0.500000 0.056458 0.057944 O\n0.500000 0.056458 0.942056 O\n0.000000 0.943542 0.557944 O\n0.500000 0.341486 0.359864 O\n0.000000 0.658514 0.140136 O\n0.000000 0.658514 0.859864 O\n0.500000 0.341486 0.640136 O\n0.749380 0.179296 0.342966 O\n0.249380 0.820704 0.157034 O\n0.750620 0.820704 0.842966 O\n0.250620 0.179296 0.657034 O\n0.750620 0.820704 0.157034 O\n0.250620 0.179296 0.342966 O\n0.749380 0.179296 0.657034 O\n0.249380 0.820704 0.842966 O\n0.500000 0.517669 0.318217 O\n0.000000 0.482331 0.181783 O\n0.000000 0.482331 0.818217 O\n0.500000 0.517669 0.681783 O\n0.749726 0.379733 0.261598 O\n0.249726 0.620267 0.238402 O\n0.750274 0.620267 0.761598 O\n0.250274 0.379733 0.738402 O\n0.750274 0.620267 0.238402 O\n0.250274 0.379733 0.261598 O\n0.749726 0.379733 0.738402 O\n0.249726 0.620267 0.761598 O\n0.500000 0.982594 0.167131 O\n0.000000 0.017406 0.332869 O\n0.000000 0.017406 0.667131 O\n0.500000 0.982594 0.832869 O\n0.249658 0.140788 0.143213 O\n0.749658 0.859212 0.356787 O\n0.250342 0.859212 0.643213 O\n0.750342 0.140788 0.856787 O\n0.250342 0.859212 0.356787 O\n0.750342 0.140788 0.143213 O\n0.249658 0.140788 0.856787 O\n0.749658 0.859212 0.643213 O\n0.000000 0.293747 0.175845 O\n0.500000 0.706253 0.324155 O\n0.500000 0.706253 0.675845 O\n0.000000 0.293747 0.824155 O\n0.000000 0.138481 0.244831 O\n0.500000 0.861519 0.255169 O\n0.500000 0.861519 0.744831 O\n0.000000 0.138481 0.755169 O\n",
"nsites": 84,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6573813831478508,
"density_atomic": 0.049834901891687496,
"volume": 1685.565674084557,
"volume_molar": 12.084183035192247,
"formula_full": "Si28 O56",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -702.0347527799998,
"energy_per_atom": -8.357556580714284,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -663.56275278,
"band_gap": 5.522,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0101623,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.788000Z",
"spacegroup": 59
},
{
"id": "mp-13027",
"created_at": "2022-09-04T14:40:57.264312Z",
"structure_string": "Yb4 Zn4 Au4\n1.0\n4.355742 0.000000 0.000000\n0.000000 7.140075 0.000000\n0.000000 0.000000 8.163011\nYb Zn Au\n4 4 4\ndirect\n0.750000 0.472486 0.808905 Yb\n0.250000 0.027514 0.308905 Yb\n0.750000 0.972486 0.691095 Yb\n0.250000 0.527514 0.191095 Yb\n0.250000 0.655602 0.567484 Zn\n0.250000 0.155602 0.932516 Zn\n0.750000 0.344398 0.432516 Zn\n0.750000 0.844398 0.067484 Zn\n0.250000 0.767622 0.885321 Au\n0.250000 0.267622 0.614679 Au\n0.750000 0.732378 0.385321 Au\n0.750000 0.232378 0.114679 Au\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Yb",
"Zn",
"Au"
],
"chemical_system": "Au-Yb-Zn",
"density": 11.391941330512742,
"density_atomic": 0.04726786026733746,
"volume": 253.8722914921561,
"volume_molar": 12.740455620245953,
"formula_full": "Yb4 Zn4 Au4",
"formula_reduced": "YbZnAu",
"formula_anonymous": "ABC",
"energy": -32.97724441,
"energy_per_atom": -2.748103700833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.97724441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0079836,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.580000Z",
"spacegroup": 62
},
{
"id": "mp-569096",
"created_at": "2022-09-04T14:40:57.316454Z",
"structure_string": "Ce8 Ni88 C12\n1.0\n9.367928 0.012573 0.000000\n-2.522240 9.022004 0.000000\n0.000000 0.000000 14.590514\nCe Ni C\n8 88 12\ndirect\n0.686978 0.813022 0.250000 Ce\n0.708604 0.291396 0.473107 Ce\n0.791396 0.208604 0.973107 Ce\n0.291396 0.708604 0.526893 Ce\n0.313022 0.186978 0.750000 Ce\n0.186978 0.313022 0.250000 Ce\n0.208604 0.791396 0.026893 Ce\n0.813022 0.686978 0.750000 Ce\n0.503130 0.496870 0.174749 Ni\n0.548994 0.704615 0.628863 Ni\n0.711870 0.640370 0.072830 Ni\n0.428841 0.931493 0.682707 Ni\n0.707429 0.954371 0.701952 Ni\n0.440546 0.559454 0.342169 Ni\n0.859630 0.788130 0.427170 Ni\n0.597899 0.751367 0.449963 Ni\n0.353618 0.646382 0.915382 Ni\n0.402101 0.248633 0.550037 Ni\n0.251367 0.097899 0.949963 Ni\n0.103675 0.680127 0.843853 Ni\n0.842196 0.157804 0.288154 Ni\n0.319873 0.896325 0.843853 Ni\n0.068507 0.571159 0.682707 Ni\n0.211870 0.140370 0.427170 Ni\n0.748633 0.902101 0.050037 Ni\n0.071159 0.568507 0.182707 Ni\n0.704615 0.548994 0.371137 Ni\n0.181138 0.818862 0.232195 Ni\n0.180127 0.603675 0.343853 Ni\n0.451006 0.295385 0.371137 Ni\n0.931493 0.428841 0.317293 Ni\n0.910134 0.532763 0.048524 Ni\n0.792571 0.545629 0.201952 Ni\n0.967237 0.589866 0.451476 Ni\n0.646382 0.353618 0.084618 Ni\n0.545629 0.792571 0.798048 Ni\n0.032763 0.410134 0.548524 Ni\n0.045629 0.292571 0.701952 Ni\n0.431493 0.928841 0.182707 Ni\n0.996870 0.003130 0.674749 Ni\n0.508260 0.269090 0.921545 Ni\n0.396325 0.819873 0.343853 Ni\n0.853618 0.146382 0.584618 Ni\n0.491740 0.730910 0.078455 Ni\n0.751367 0.597899 0.550037 Ni\n0.954371 0.707429 0.298048 Ni\n0.928841 0.431493 0.817293 Ni\n0.342196 0.657804 0.211846 Ni\n0.496870 0.503130 0.825251 Ni\n0.991740 0.230910 0.421545 Ni\n0.292571 0.045629 0.298048 Ni\n0.454371 0.207429 0.201952 Ni\n0.204615 0.048994 0.128863 Ni\n0.230910 0.991740 0.578455 Ni\n0.000000 0.000000 0.500000 Ni\n0.603675 0.180127 0.656147 Ni\n0.157804 0.842196 0.711846 Ni\n0.559454 0.440546 0.657831 Ni\n0.207429 0.454371 0.798048 Ni\n0.269090 0.508260 0.078455 Ni\n0.003130 0.996870 0.325251 Ni\n0.940546 0.059454 0.157831 Ni\n0.730910 0.491740 0.921545 Ni\n0.048994 0.204615 0.871137 Ni\n0.571159 0.068507 0.317293 Ni\n0.788130 0.859630 0.572830 Ni\n0.568507 0.071159 0.817293 Ni\n0.097899 0.251367 0.050037 Ni\n0.951006 0.795385 0.128863 Ni\n0.795385 0.951006 0.871137 Ni\n0.008260 0.769090 0.578455 Ni\n0.295385 0.451006 0.628863 Ni\n0.500000 0.500000 0.500000 Ni\n0.318862 0.681138 0.732195 Ni\n0.000000 0.000000 0.000000 Ni\n0.819873 0.396325 0.656147 Ni\n0.818862 0.181138 0.767805 Ni\n0.146382 0.853618 0.415382 Ni\n0.089866 0.467237 0.951476 Ni\n0.589866 0.967237 0.548524 Ni\n0.248633 0.402101 0.449963 Ni\n0.896325 0.319873 0.156147 Ni\n0.640370 0.711870 0.927170 Ni\n0.532763 0.910134 0.951476 Ni\n0.769090 0.008260 0.421545 Ni\n0.467237 0.089866 0.048524 Ni\n0.059454 0.940546 0.842169 Ni\n0.657804 0.342196 0.788154 Ni\n0.140370 0.211870 0.572830 Ni\n0.500000 0.500000 0.000000 Ni\n0.288130 0.359630 0.927170 Ni\n0.681138 0.318862 0.267805 Ni\n0.410134 0.032763 0.451476 Ni\n0.680127 0.103675 0.156147 Ni\n0.902101 0.748633 0.949963 Ni\n0.359630 0.288130 0.072830 Ni\n0.055575 0.944425 0.211015 C\n0.432740 0.057366 0.916848 C\n0.442634 0.067260 0.583152 C\n0.942634 0.567260 0.916848 C\n0.067260 0.442634 0.416848 C\n0.555575 0.444425 0.288985 C\n0.444425 0.555575 0.711015 C\n0.057366 0.432740 0.083152 C\n0.567260 0.942634 0.083152 C\n0.557366 0.932740 0.416848 C\n0.944425 0.055575 0.788985 C\n0.932740 0.557366 0.583152 C\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Ce",
"Ni",
"C"
],
"chemical_system": "C-Ce-Ni",
"density": 8.655359334497215,
"density_atomic": 0.08754748643924781,
"volume": 1233.6162280906246,
"volume_molar": 6.878713490168526,
"formula_full": "Ce8 Ni88 C12",
"formula_reduced": "Ce2Ni22C3",
"formula_anonymous": "A2B3C22",
"energy": -680.81387876,
"energy_per_atom": -6.30383221074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -680.81387876,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.111000Z",
"spacegroup": 64
},
{
"id": "mp-1181628",
"created_at": "2022-09-04T14:40:57.318546Z",
"structure_string": "Dy1 Cu1 W2 O8\n1.0\n5.168562 0.000000 0.000000\n-2.496833 5.539216 0.000000\n-0.200985 -2.246747 5.681713\nDy Cu W O\n1 1 2 8\ndirect\n0.360895 0.908969 0.291732 Dy\n0.876865 0.915602 0.803648 Cu\n0.618568 0.398678 0.963022 W\n0.118561 0.423170 0.630870 W\n0.340679 0.656911 0.508343 O\n0.377967 0.158812 0.073466 O\n0.844494 0.170236 0.375743 O\n0.877548 0.645253 0.228610 O\n0.832429 0.208741 0.826540 O\n0.342694 0.222664 0.621012 O\n0.401484 0.605660 0.966956 O\n0.911118 0.617102 0.778958 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Dy",
"Cu",
"W",
"O"
],
"chemical_system": "Cu-Dy-O-W",
"density": 7.367518527087695,
"density_atomic": 0.07377070309814265,
"volume": 162.66620075500038,
"volume_molar": 8.163322982008587,
"formula_full": "Dy1 Cu1 W2 O8",
"formula_reduced": "DyCu(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -102.78282517,
"energy_per_atom": -8.565235430833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.41082517,
"band_gap": 1.4854999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0082025,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.116000Z",
"spacegroup": 1
},
{
"id": "mp-760919",
"created_at": "2022-09-04T14:40:57.334661Z",
"structure_string": "V6 O6 F12\n1.0\n5.261724 0.000000 0.000000\n-2.602993 4.680729 0.000000\n-0.054945 -0.643712 12.833462\nV O F\n6 6 12\ndirect\n0.310541 0.633468 0.659787 V\n0.326735 0.649322 0.160308 V\n0.664995 0.297589 0.827353 V\n0.642330 0.304416 0.326234 V\n0.992641 0.967497 0.493117 V\n0.986178 0.019759 0.996759 V\n0.246001 0.344650 0.088848 O\n0.093764 0.339335 0.585586 O\n0.816045 0.188699 0.946145 O\n0.584652 0.008289 0.750574 O\n0.912460 0.670659 0.419696 O\n0.424101 0.008275 0.252043 O\n0.732538 0.866792 0.116954 F\n0.464522 0.536153 0.284773 F\n0.605211 0.819719 0.552715 F\n0.882898 0.153637 0.385448 F\n0.071151 0.535818 0.784435 F\n0.202187 0.820112 0.052921 F\n0.934929 0.490237 0.220191 F\n0.132032 0.866124 0.618192 F\n0.748148 0.654921 0.918744 F\n0.400880 0.197729 0.450656 F\n0.549745 0.488372 0.722041 F\n0.275312 0.138427 0.886482 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.307855466955857,
"density_atomic": 0.07593217700678753,
"volume": 316.07153839214504,
"volume_molar": 7.930947060113507,
"formula_full": "V6 O6 F12",
"formula_reduced": "VOF2",
"formula_anonymous": "ABC2",
"energy": -175.59688723,
"energy_per_atom": -7.316536967916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.73088723,
"band_gap": 1.2959,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999564,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.872000Z",
"spacegroup": 1
},
{
"id": "mp-1215284",
"created_at": "2022-09-04T14:40:57.394220Z",
"structure_string": "Zr2 Cr2 Cu2 S8\n1.0\n-3.607522 3.626252 5.091313\n3.607522 -3.626252 5.091313\n3.607522 3.626252 -5.091313\nZr Cr Cu S\n2 2 2 8\ndirect\n0.000000 0.000000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.627699 0.377699 0.250000 Cu\n0.372301 0.622301 0.750000 Cu\n0.239752 0.239438 0.000314 S\n0.739124 0.239438 0.499686 S\n0.747850 0.227014 0.979164 S\n0.747850 0.768686 0.520836 S\n0.760248 0.760562 0.999686 S\n0.260876 0.760562 0.500314 S\n0.252150 0.772986 0.020836 S\n0.252150 0.231314 0.479164 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Zr",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 4.1763893238659495,
"density_atomic": 0.05254982543121712,
"volume": 266.4138250720682,
"volume_molar": 11.459868249957228,
"formula_full": "Zr2 Cr2 Cu2 S8",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -95.29242868,
"energy_per_atom": -6.8066020485714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.26842868,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9994855,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.437000Z",
"spacegroup": 74
},
{
"id": "mp-110",
"created_at": "2022-09-04T14:40:57.406985Z",
"structure_string": "Mg1\n1.0\n-1.789645 1.789645 1.789645\n1.789645 -1.789645 1.789645\n1.789645 1.789645 -1.789645\nMg\n1\ndirect\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Mg"
],
"chemical_system": "Mg",
"density": 1.7602893333027019,
"density_atomic": 0.043615347241879474,
"volume": 22.92770924083804,
"volume_molar": 13.807389235267943,
"formula_full": "Mg1",
"formula_reduced": "Mg",
"formula_anonymous": "A",
"energy": -1.57447816,
"energy_per_atom": -1.57447816,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1.57447816,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001585,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.815000Z",
"spacegroup": 229
},
{
"id": "mp-1208791",
"created_at": "2022-09-04T14:40:57.406772Z",
"structure_string": "Tb4 V8 O8\n1.0\n-4.177511 4.177511 -4.949757\n4.177511 -4.177511 -4.949757\n-4.177511 -4.177511 4.949757\nTb V O\n4 8 8\ndirect\n0.875000 0.125000 0.250000 Tb\n0.875000 0.625000 0.750000 Tb\n0.375000 0.125000 0.250000 Tb\n0.875000 0.125000 0.750000 Tb\n0.510169 0.303446 0.793277 V\n0.510169 0.716892 0.206723 V\n0.466892 0.760169 0.706723 V\n0.239831 0.533108 0.293277 V\n0.239831 0.946554 0.706723 V\n0.053446 0.760169 0.293277 V\n0.283108 0.489831 0.793277 V\n0.696554 0.489831 0.206723 V\n0.651717 0.309017 0.657300 O\n0.651717 0.994417 0.342700 O\n0.744417 0.901717 0.842700 O\n0.098283 0.255583 0.157300 O\n0.098283 0.940983 0.842700 O\n0.059017 0.901717 0.157300 O\n0.005583 0.348283 0.657300 O\n0.690983 0.348283 0.342700 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tb",
"V",
"O"
],
"chemical_system": "O-Tb-V",
"density": 5.628746529201897,
"density_atomic": 0.05788298529070991,
"volume": 345.524680517989,
"volume_molar": 10.403991310666797,
"formula_full": "Tb4 V8 O8",
"formula_reduced": "TbV2O2",
"formula_anonymous": "AB2C2",
"energy": -155.88168759,
"energy_per_atom": -7.794084379500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.78568759,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.3563382,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.415000Z",
"spacegroup": 141
}
]
}