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_per_atom&page=11576",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=11574",
"results": [
{
"id": "mp-1096951",
"created_at": "2022-09-04T14:43:04.490549Z",
"structure_string": "Cr24 N48\n1.0\n9.687574 0.000000 0.000000\n-4.841466 8.481953 0.000000\n-0.024906 -0.014932 18.076722\nCr N\n24 48\ndirect\n0.064626 0.386051 0.163125 Cr\n0.391765 0.062251 0.175971 Cr\n0.711838 0.709665 0.152717 Cr\n0.387336 0.375421 0.089917 Cr\n0.716583 0.056586 0.109507 Cr\n0.066243 0.727186 0.109858 Cr\n0.025521 0.387389 0.352690 Cr\n0.353335 0.396357 0.427183 Cr\n0.351383 0.063857 0.364218 Cr\n0.688095 0.047752 0.407667 Cr\n0.671104 0.710516 0.341543 Cr\n0.008385 0.716511 0.406846 Cr\n0.395590 0.398562 0.616142 Cr\n0.729819 0.050009 0.596976 Cr\n0.048767 0.718546 0.596494 Cr\n0.050037 0.388928 0.664684 Cr\n0.388536 0.047651 0.652249 Cr\n0.733150 0.729334 0.675700 Cr\n0.008720 0.387783 0.853787 Cr\n0.346960 0.376032 0.901005 Cr\n0.346584 0.044889 0.841296 Cr\n0.675585 0.056724 0.920180 Cr\n0.690089 0.726892 0.864788 Cr\n0.024746 0.725944 0.921105 Cr\n0.064004 0.550011 0.135728 N\n0.394823 0.213819 0.131082 N\n0.717230 0.877092 0.126729 N\n0.233259 0.388003 0.129576 N\n0.566667 0.547647 0.109024 N\n0.566591 0.058772 0.159358 N\n0.901251 0.217998 0.135216 N\n0.895720 0.723580 0.139021 N\n0.234477 0.888100 0.149910 N\n0.061266 0.385381 0.263244 N\n0.368571 0.084692 0.273716 N\n0.668212 0.689117 0.250255 N\n0.178091 0.393625 0.404081 N\n0.004925 0.552155 0.373658 N\n0.505293 0.546835 0.383468 N\n0.515536 0.058629 0.397135 N\n0.337430 0.220980 0.404381 N\n0.846321 0.211919 0.375883 N\n0.841230 0.721085 0.375732 N\n0.666609 0.882582 0.365467 N\n0.173244 0.883949 0.383290 N\n0.389509 0.419002 0.526022 N\n0.722440 0.037518 0.505423 N\n0.009062 0.705483 0.506676 N\n0.231025 0.394541 0.654542 N\n0.572245 0.555132 0.653133 N\n0.565363 0.056409 0.626936 N\n0.902665 0.220290 0.627243 N\n0.903485 0.729355 0.646361 N\n0.233187 0.887500 0.612982 N\n0.057169 0.549724 0.627291 N\n0.394405 0.218121 0.631697 N\n0.728503 0.882783 0.636650 N\n0.009496 0.389484 0.762248 N\n0.362194 0.024756 0.750947 N\n0.726522 0.746433 0.775252 N\n0.178446 0.389351 0.882147 N\n0.005443 0.554138 0.889515 N\n0.511082 0.545089 0.878690 N\n0.508004 0.056681 0.886518 N\n0.335363 0.215832 0.858152 N\n0.838271 0.215180 0.886929 N\n0.846332 0.725375 0.909451 N\n0.665988 0.884584 0.896633 N\n0.173065 0.881165 0.877911 N\n0.359367 0.351471 0.999026 N\n0.685378 0.065957 0.020235 N\n0.072443 0.740233 0.018690 N\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 2.1466998299684508,
"density_atomic": 0.048473225866949396,
"volume": 1485.356064348338,
"volume_molar": 12.423643469757373,
"formula_full": "Cr24 N48",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -639.8540700000001,
"energy_per_atom": -8.886862083333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -622.52607,
"band_gap": 0.0953999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0112962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.357000Z",
"spacegroup": 1
},
{
"id": "mp-1382591",
"created_at": "2022-09-04T14:43:14.499475Z",
"structure_string": "Pa1 V1\n1.0\n1.541910 -2.644531 0.000000\n1.541910 2.644531 0.000000\n0.000000 0.000000 4.699088\nPa V\n1 1\ndirect\n0.674861 0.325139 0.500000 Pa\n0.332568 0.667432 0.000000 V\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Pa",
"V"
],
"chemical_system": "Pa-V",
"density": 12.218337219304471,
"density_atomic": 0.052188971053796156,
"volume": 38.32227307065336,
"volume_molar": 11.539106133731599,
"formula_full": "Pa1 V1",
"formula_reduced": "PaV",
"formula_anonymous": "AB",
"energy": -17.77375796,
"energy_per_atom": -8.88687898,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.77375796,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.933000Z",
"spacegroup": 187
},
{
"id": "mp-1014373",
"created_at": "2022-09-04T14:47:09.569092Z",
"structure_string": "Cr2 N4\n1.0\n0.000000 3.989030 3.989030\n3.989030 0.000000 3.989030\n3.989030 3.989030 0.000000\nCr N\n2 4\ndirect\n0.250000 0.250000 0.250000 Cr\n0.000000 0.000000 0.000000 Cr\n0.125000 0.125000 0.625000 N\n0.125000 0.625000 0.125000 N\n0.625000 0.125000 0.125000 N\n0.125000 0.125000 0.125000 N\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 2.0930940657135544,
"density_atomic": 0.04726278913880365,
"volume": 126.94976554132066,
"volume_molar": 12.741822625647176,
"formula_full": "Cr2 N4",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -53.32170988,
"energy_per_atom": -8.886951646666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.87770988,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001161,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.265000Z",
"spacegroup": 227
},
{
"id": "mp-774100",
"created_at": "2022-09-04T14:41:18.149604Z",
"structure_string": "Dy29 Y3 O48\n1.0\n9.243797 0.000000 0.000000\n-3.081629 8.716079 0.000000\n-0.000334 -0.002244 15.094166\nDy Y O\n29 3 48\ndirect\n0.842193 0.092221 0.624942 Dy\n0.657722 0.407851 0.874901 Dy\n0.983648 0.516549 0.733494 Dy\n0.233843 0.266382 0.983619 Dy\n0.749947 0.749887 0.749930 Dy\n0.250130 0.250056 0.749955 Dy\n0.499909 0.999929 0.000034 Dy\n0.999910 0.499929 0.500032 Dy\n0.391483 0.608640 0.858581 Dy\n0.891395 0.108600 0.358629 Dy\n0.641421 0.358587 0.608613 Dy\n0.516264 0.983504 0.766330 Dy\n0.266404 0.233460 0.516443 Dy\n0.342127 0.592127 0.625075 Dy\n0.157915 0.907803 0.874942 Dy\n0.657862 0.407702 0.374985 Dy\n0.842081 0.092029 0.125117 Dy\n0.483670 0.016555 0.233563 Dy\n0.733728 0.766423 0.483620 Dy\n0.108614 0.891397 0.641369 Dy\n0.750174 0.750027 0.249989 Dy\n0.249916 0.249889 0.249961 Dy\n0.500050 0.000114 0.500006 Dy\n0.608519 0.391354 0.141419 Dy\n0.016286 0.483509 0.266396 Dy\n0.766282 0.733508 0.016445 Dy\n0.157849 0.907931 0.374975 Dy\n0.342302 0.592293 0.125011 Dy\n0.141463 0.858730 0.108653 Dy\n0.858573 0.141209 0.891314 Y\n0.000047 0.500122 0.000000 Y\n0.358616 0.641364 0.391355 Y\n0.907093 0.396356 0.864402 O\n0.608159 0.151005 0.880292 O\n0.401054 0.358590 0.869620 O\n0.999478 0.760180 0.771220 O\n0.891422 0.348958 0.619682 O\n0.646029 0.657182 0.885301 O\n0.733244 0.962479 0.994700 O\n0.592899 0.104072 0.635358 O\n0.286935 0.016174 0.744340 O\n0.093749 0.124779 0.864039 O\n0.255545 0.526840 0.984398 O\n0.755072 0.026821 0.484337 O\n0.723194 0.495075 0.734227 O\n0.374677 0.843316 0.885894 O\n0.874699 0.343336 0.385919 O\n0.406695 0.375268 0.635918 O\n0.776537 0.004776 0.765506 O\n0.854077 0.842856 0.614600 O\n0.766187 0.536908 0.505573 O\n0.213075 0.483797 0.755589 O\n0.010064 0.749927 0.978813 O\n0.510160 0.249487 0.478792 O\n0.500459 0.739821 0.728766 O\n0.098979 0.141415 0.630343 O\n0.901059 0.858638 0.369695 O\n0.499446 0.260173 0.271243 O\n0.490035 0.750679 0.521415 O\n0.990127 0.250238 0.021386 O\n0.146007 0.157134 0.385358 O\n0.233328 0.462524 0.494693 O\n0.786931 0.516134 0.244365 O\n0.125322 0.656680 0.614052 O\n0.593714 0.624754 0.364090 O\n0.223228 0.995058 0.234290 O\n0.625346 0.156705 0.114075 O\n0.906662 0.875241 0.135972 O\n0.244943 0.973124 0.515659 O\n0.276573 0.504759 0.265573 O\n0.744462 0.473106 0.015594 O\n0.354045 0.342808 0.114658 O\n0.266282 0.036963 0.005566 O\n0.407335 0.896674 0.364606 O\n0.713078 0.983768 0.255614 O\n0.108219 0.651072 0.380313 O\n0.000435 0.239816 0.228787 O\n0.598982 0.641459 0.130417 O\n0.391483 0.849022 0.119702 O\n0.093134 0.604375 0.135551 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Dy",
"Y",
"O"
],
"chemical_system": "Dy-O-Y",
"density": 7.847365460965143,
"density_atomic": 0.06578233842405223,
"volume": 1216.1318967455452,
"volume_molar": 9.154646831159324,
"formula_full": "Dy29 Y3 O48",
"formula_reduced": "Dy29Y3O48",
"formula_anonymous": "A3B29C48",
"energy": -710.96650789,
"energy_per_atom": -8.887081348625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -677.9905078900001,
"band_gap": 3.9597,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002813,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.949000Z",
"spacegroup": 1
},
{
"id": "mp-1042163",
"created_at": "2022-09-04T14:43:17.861103Z",
"structure_string": "Ca2 W4 O8\n1.0\n0.000000 4.691588 4.691588\n4.691588 0.000000 4.691588\n4.691588 4.691588 0.000000\nCa W O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ca\n0.125000 0.125000 0.625000 W\n0.625000 0.125000 0.125000 W\n0.125000 0.125000 0.125000 W\n0.125000 0.625000 0.125000 W\n0.922603 0.359132 0.359132 O\n0.359132 0.359132 0.922603 O\n0.359132 0.359132 0.359132 O\n0.327397 0.890868 0.890868 O\n0.890868 0.327397 0.890868 O\n0.890868 0.890868 0.327397 O\n0.359132 0.922603 0.359132 O\n0.890868 0.890868 0.890868 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"W",
"O"
],
"chemical_system": "Ca-O-W",
"density": 7.5858903563605935,
"density_atomic": 0.06778575531949607,
"volume": 206.53306781068525,
"volume_molar": 8.884080042504085,
"formula_full": "Ca2 W4 O8",
"formula_reduced": "Ca(WO2)2",
"formula_anonymous": "AB2C4",
"energy": -124.41974248,
"energy_per_atom": -8.887124462857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.17174248,
"band_gap": 0.0791999999999992,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.338000Z",
"spacegroup": 227
},
{
"id": "mp-1207891",
"created_at": "2022-09-04T14:40:42.459456Z",
"structure_string": "Y12 Al12 Cr8 O48\n1.0\n-6.141696 6.141696 6.141696\n6.141696 -6.141696 6.141696\n6.141696 6.141696 -6.141696\nY Al Cr O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Y\n0.750000 0.625000 0.875000 Y\n0.750000 0.125000 0.375000 Y\n0.125000 0.250000 0.375000 Y\n0.375000 0.750000 0.125000 Y\n0.250000 0.875000 0.625000 Y\n0.875000 0.750000 0.625000 Y\n0.625000 0.250000 0.875000 Y\n0.375000 0.125000 0.250000 Y\n0.625000 0.875000 0.750000 Y\n0.125000 0.375000 0.750000 Y\n0.875000 0.625000 0.250000 Y\n0.250000 0.625000 0.375000 Al\n0.750000 0.375000 0.625000 Al\n0.750000 0.875000 0.125000 Al\n0.375000 0.250000 0.625000 Al\n0.625000 0.750000 0.375000 Al\n0.250000 0.125000 0.875000 Al\n0.125000 0.750000 0.875000 Al\n0.875000 0.250000 0.125000 Al\n0.625000 0.375000 0.250000 Al\n0.375000 0.625000 0.750000 Al\n0.875000 0.125000 0.750000 Al\n0.125000 0.875000 0.250000 Al\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.476452 0.377592 0.292214 O\n0.523548 0.622408 0.707786 O\n0.585378 0.184238 0.207786 O\n0.914622 0.122408 0.598860 O\n0.292214 0.476452 0.377592 O\n0.315762 0.914622 0.292214 O\n0.414622 0.815762 0.792214 O\n0.085378 0.877592 0.401140 O\n0.707786 0.523548 0.622408 O\n0.684238 0.085378 0.707786 O\n0.023548 0.315762 0.901140 O\n0.207786 0.585378 0.184238 O\n0.122408 0.023548 0.207786 O\n0.976452 0.684238 0.098860 O\n0.792214 0.414622 0.815762 O\n0.877592 0.976452 0.792214 O\n0.598860 0.914622 0.122408 O\n0.184238 0.476452 0.598860 O\n0.401140 0.085378 0.877592 O\n0.815762 0.523548 0.401140 O\n0.901140 0.023548 0.315762 O\n0.377592 0.585378 0.901140 O\n0.098860 0.976452 0.684238 O\n0.622408 0.414622 0.098860 O\n0.377592 0.292214 0.476452 O\n0.585378 0.901140 0.377592 O\n0.622408 0.707786 0.523548 O\n0.414622 0.098860 0.622408 O\n0.122408 0.598860 0.914622 O\n0.023548 0.207786 0.122408 O\n0.877592 0.401140 0.085378 O\n0.976452 0.792214 0.877592 O\n0.315762 0.901140 0.023548 O\n0.914622 0.292214 0.315762 O\n0.684238 0.098860 0.976452 O\n0.085378 0.707786 0.684238 O\n0.184238 0.207786 0.585378 O\n0.476452 0.598860 0.184238 O\n0.815762 0.792214 0.414622 O\n0.523548 0.401140 0.815762 O\n0.292214 0.315762 0.914622 O\n0.707786 0.684238 0.085378 O\n0.207786 0.122408 0.023548 O\n0.792214 0.877592 0.976452 O\n0.901140 0.377592 0.585378 O\n0.098860 0.622408 0.414622 O\n0.598860 0.184238 0.476452 O\n0.401140 0.815762 0.523548 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Y",
"Al",
"Cr",
"O"
],
"chemical_system": "Al-Cr-O-Y",
"density": 4.613515781687883,
"density_atomic": 0.08633065729692102,
"volume": 926.6696502130443,
"volume_molar": 6.975668839503646,
"formula_full": "Y12 Al12 Cr8 O48",
"formula_reduced": "Y3Al3Cr2O12",
"formula_anonymous": "A2B3C3D12",
"energy": -710.9718778499998,
"energy_per_atom": -8.887148473124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -662.00387785,
"band_gap": 3.5074,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.067166,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.703000Z",
"spacegroup": 230
},
{
"id": "mp-1225475",
"created_at": "2022-09-04T14:48:30.332813Z",
"structure_string": "Er1 Sc1 B2 O6\n1.0\n5.522857 -2.446980 0.000000\n5.522857 2.446980 0.000000\n4.438688 0.000000 4.097280\nEr Sc B O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Sc\n0.245822 0.245822 0.245822 B\n0.754178 0.754178 0.754178 B\n0.522490 0.955176 0.263496 O\n0.263496 0.522490 0.955176 O\n0.955176 0.263496 0.522490 O\n0.736504 0.477510 0.044824 O\n0.044824 0.736504 0.477510 O\n0.477510 0.044824 0.736504 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Er",
"Sc",
"B",
"O"
],
"chemical_system": "B-Er-O-Sc",
"density": 4.945654294955525,
"density_atomic": 0.09029841814405103,
"volume": 110.74391119506906,
"volume_molar": 6.669154215296457,
"formula_full": "Er1 Sc1 B2 O6",
"formula_reduced": "ErSc(BO3)2",
"formula_anonymous": "ABC2D6",
"energy": -88.87252146,
"energy_per_atom": -8.887252146,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.75052145999999,
"band_gap": 4.449,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012404,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:55.705000Z",
"spacegroup": 148
},
{
"id": "mp-1019739",
"created_at": "2022-09-04T14:45:52.618224Z",
"structure_string": "Eu8 Ge4 B8 O32\n1.0\n4.503317 0.000000 0.000000\n0.000000 9.622953 0.000000\n0.000000 0.000000 13.707519\nEu Ge B O\n8 4 8 32\ndirect\n0.465037 0.528941 0.639751 Eu\n0.034963 0.028941 0.860249 Eu\n0.034963 0.471059 0.139751 Eu\n0.465037 0.971059 0.360249 Eu\n0.534963 0.471059 0.360249 Eu\n0.965037 0.971059 0.139751 Eu\n0.965037 0.528941 0.860249 Eu\n0.534963 0.028941 0.639751 Eu\n0.919810 0.750000 0.500000 Ge\n0.580190 0.250000 0.000000 Ge\n0.080190 0.250000 0.500000 Ge\n0.419810 0.750000 0.000000 Ge\n0.532953 0.705020 0.201006 B\n0.967047 0.205020 0.298994 B\n0.967047 0.294980 0.701006 B\n0.532953 0.794980 0.798994 B\n0.467047 0.294980 0.798994 B\n0.032953 0.794980 0.701006 B\n0.032953 0.705020 0.298994 B\n0.467047 0.205020 0.201006 B\n0.539377 0.553981 0.193851 O\n0.960623 0.053981 0.306149 O\n0.960623 0.446019 0.693851 O\n0.539377 0.946019 0.806149 O\n0.460623 0.446019 0.806149 O\n0.039377 0.946019 0.693851 O\n0.039377 0.553981 0.306149 O\n0.460623 0.053981 0.193851 O\n0.651616 0.765398 0.106737 O\n0.848384 0.265398 0.393263 O\n0.848384 0.234602 0.606737 O\n0.651616 0.734602 0.893263 O\n0.348384 0.234602 0.893263 O\n0.151616 0.734602 0.606737 O\n0.151616 0.765398 0.393263 O\n0.348384 0.265398 0.106737 O\n0.224804 0.758654 0.217920 O\n0.275196 0.258654 0.282080 O\n0.275196 0.241346 0.717920 O\n0.224804 0.741346 0.782080 O\n0.775196 0.241346 0.782080 O\n0.724804 0.741346 0.717920 O\n0.724804 0.758654 0.282080 O\n0.775196 0.258654 0.217920 O\n0.705381 0.599043 0.495372 O\n0.794619 0.099043 0.004628 O\n0.794619 0.400957 0.995372 O\n0.705381 0.900957 0.504628 O\n0.294619 0.400957 0.504628 O\n0.205381 0.900957 0.995372 O\n0.205381 0.599043 0.004628 O\n0.294619 0.099043 0.495372 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Eu",
"Ge",
"B",
"O"
],
"chemical_system": "B-Eu-Ge-O",
"density": 5.8836655393444595,
"density_atomic": 0.087539407602912,
"volume": 594.0181847685958,
"volume_molar": 6.879348312838792,
"formula_full": "Eu8 Ge4 B8 O32",
"formula_reduced": "Eu2Ge(BO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -462.13798807,
"energy_per_atom": -8.887269001346153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -440.15398807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0014232,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.081000Z",
"spacegroup": 60
},
{
"id": "mp-769395",
"created_at": "2022-09-04T14:41:56.842538Z",
"structure_string": "Ho6 Re2 O14\n1.0\n3.673385 -5.268585 0.000000\n3.673385 5.268585 0.000000\n0.000000 0.000000 7.390489\nHo Re O\n6 2 14\ndirect\n0.561610 0.022374 0.250000 Ho\n0.977626 0.438390 0.750000 Ho\n0.500000 0.500000 0.000000 Ho\n0.500000 0.500000 0.500000 Ho\n0.022374 0.561610 0.250000 Ho\n0.438390 0.977626 0.750000 Ho\n0.000000 0.000000 0.000000 Re\n0.000000 0.000000 0.500000 Re\n0.933419 0.676314 0.535743 O\n0.323686 0.066581 0.464257 O\n0.323686 0.066581 0.035743 O\n0.933419 0.676314 0.964257 O\n0.657736 0.391860 0.250000 O\n0.608140 0.342264 0.750000 O\n0.930395 0.930395 0.250000 O\n0.069605 0.069605 0.750000 O\n0.342264 0.608140 0.750000 O\n0.391860 0.657736 0.250000 O\n0.066581 0.323686 0.035743 O\n0.066581 0.323686 0.464257 O\n0.676314 0.933419 0.535743 O\n0.676314 0.933419 0.964257 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ho",
"Re",
"O"
],
"chemical_system": "Ho-O-Re",
"density": 9.206302760927704,
"density_atomic": 0.0769057958755022,
"volume": 286.06426537233125,
"volume_molar": 7.830542147628059,
"formula_full": "Ho6 Re2 O14",
"formula_reduced": "Ho3ReO7",
"formula_anonymous": "AB3C7",
"energy": -195.52213515,
"energy_per_atom": -8.887369779545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.90413515000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0258014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.543000Z",
"spacegroup": 63
},
{
"id": "mp-29318",
"created_at": "2022-09-04T14:45:22.284229Z",
"structure_string": "P4 W12 O44\n1.0\n5.396581 0.000000 0.000000\n0.000000 6.702630 0.000000\n0.000000 0.000000 24.048638\nP W O\n4 12 44\ndirect\n0.734833 0.883628 0.203892 P\n0.234833 0.616372 0.796108 P\n0.265167 0.383628 0.296108 P\n0.765167 0.116372 0.703892 P\n0.741112 0.243364 0.097248 W\n0.256421 0.419065 0.660569 W\n0.243579 0.580935 0.160569 W\n0.743579 0.919065 0.839431 W\n0.756421 0.080935 0.339431 W\n0.241112 0.256636 0.902752 W\n0.258888 0.743364 0.402752 W\n0.758888 0.756636 0.597248 W\n0.756254 0.416607 0.468969 W\n0.256254 0.083393 0.531031 W\n0.243746 0.916607 0.031031 W\n0.743746 0.583393 0.968969 W\n0.533961 0.600320 0.429886 O\n0.033961 0.899680 0.570114 O\n0.466039 0.100320 0.070114 O\n0.966039 0.399680 0.929886 O\n0.482857 0.777012 0.197862 O\n0.982857 0.722988 0.802138 O\n0.517143 0.277012 0.302138 O\n0.017143 0.222988 0.697862 O\n0.950876 0.742891 0.189561 O\n0.450876 0.757109 0.810439 O\n0.049124 0.242891 0.310439 O\n0.549124 0.257109 0.689561 O\n0.019940 0.731420 0.996647 O\n0.519940 0.768580 0.003353 O\n0.032845 0.565382 0.436558 O\n0.480060 0.268580 0.496647 O\n0.254334 0.257861 0.598280 O\n0.754334 0.242139 0.401720 O\n0.745666 0.757861 0.901720 O\n0.245666 0.742139 0.098280 O\n0.242162 0.085349 0.965002 O\n0.742162 0.414651 0.034998 O\n0.757838 0.585349 0.534998 O\n0.257838 0.914651 0.465002 O\n0.242283 0.428505 0.832695 O\n0.742283 0.071495 0.167305 O\n0.757717 0.928505 0.667305 O\n0.257717 0.571495 0.332695 O\n0.014894 0.072069 0.861838 O\n0.514894 0.427931 0.138162 O\n0.985106 0.572069 0.638162 O\n0.485106 0.927931 0.361838 O\n0.517623 0.103751 0.868419 O\n0.017623 0.396249 0.131581 O\n0.482377 0.603751 0.631581 O\n0.982377 0.896249 0.368419 O\n0.735339 0.054385 0.765166 O\n0.235339 0.445615 0.234834 O\n0.264661 0.554385 0.734834 O\n0.764661 0.945615 0.265166 O\n0.467155 0.434618 0.936558 O\n0.967155 0.065382 0.063442 O\n0.532845 0.934618 0.563442 O\n0.980060 0.231420 0.503353 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"P",
"W",
"O"
],
"chemical_system": "O-P-W",
"density": 5.791657779483143,
"density_atomic": 0.06897581160480411,
"volume": 869.8701559869874,
"volume_molar": 8.730800870461325,
"formula_full": "P4 W12 O44",
"formula_reduced": "PW3O11",
"formula_anonymous": "AB3C11",
"energy": -533.25828401,
"energy_per_atom": -8.887638066833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.77428401,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.6049428,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.083000Z",
"spacegroup": 19
},
{
"id": "mp-1215261",
"created_at": "2022-09-04T14:46:11.133865Z",
"structure_string": "Zr4 V4 Fe4\n1.0\n-2.560954 -4.435704 0.000000\n-5.108089 -0.007980 0.000000\n0.000000 0.000000 -8.193967\nZr V Fe\n4 4 4\ndirect\n0.333956 0.332088 0.569329 Zr\n0.667345 0.665310 0.442918 Zr\n0.667345 0.665310 0.057082 Zr\n0.333956 0.332088 0.930671 Zr\n0.663708 0.170063 0.250000 V\n0.166229 0.170063 0.250000 V\n0.001925 0.996150 0.517769 V\n0.001925 0.996150 0.982231 V\n0.826370 0.347260 0.750000 Fe\n0.344215 0.827581 0.750000 Fe\n0.828204 0.827581 0.750000 Fe\n0.164822 0.670355 0.250000 Fe\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"V",
"Fe"
],
"chemical_system": "Fe-V-Zr",
"density": 7.090452883173311,
"density_atomic": 0.06469309253202273,
"volume": 185.4912098082197,
"volume_molar": 9.308784793398264,
"formula_full": "Zr4 V4 Fe4",
"formula_reduced": "ZrVFe",
"formula_anonymous": "ABC",
"energy": -106.65191081999998,
"energy_per_atom": -8.887659235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.65191081999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9325667,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.495000Z",
"spacegroup": 38
},
{
"id": "mp-31761",
"created_at": "2022-09-04T14:42:55.197680Z",
"structure_string": "Nb2 Fe2 O8\n1.0\n0.000000 -3.898186 0.000000\n-6.350425 1.949093 0.000000\n2.057429 0.000000 -6.446320\nNb Fe O\n2 2 8\ndirect\n0.100546 0.207848 0.229722 Nb\n0.892698 0.792152 0.770278 Nb\n0.197631 0.397613 0.813620 Fe\n0.800019 0.602387 0.186380 Fe\n0.254469 0.511874 0.144916 O\n0.742595 0.488126 0.855084 O\n0.361267 0.727257 0.797101 O\n0.634009 0.272743 0.202899 O\n0.047932 0.107048 0.864465 O\n0.940884 0.892952 0.135535 O\n0.140104 0.275218 0.511960 O\n0.864886 0.724782 0.488040 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Nb-O",
"density": 4.427610111793803,
"density_atomic": 0.07519760987668007,
"volume": 159.5795400901616,
"volume_molar": 8.008420440325136,
"formula_full": "Nb2 Fe2 O8",
"formula_reduced": "NbFeO4",
"formula_anonymous": "ABC4",
"energy": -106.65291266,
"energy_per_atom": -8.887742721666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.64491266000002,
"band_gap": 1.9387,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0065801,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.187000Z",
"spacegroup": 12
}
]
}