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&page=11554",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=11552",
"results": [
{
"id": "mp-1215631",
"created_at": "2022-09-04T14:44:50.423262Z",
"structure_string": "Yb2 Ge2 Pd2\n1.0\n2.253732 5.103116 0.000000\n-2.253732 5.103116 0.000000\n0.000000 4.868510 5.231696\nYb Ge Pd\n2 2 2\ndirect\n0.451576 0.451576 0.805407 Yb\n0.548424 0.548424 0.194593 Yb\n0.836690 0.836690 0.609619 Ge\n0.163310 0.163310 0.390381 Ge\n0.182232 0.182232 0.750230 Pd\n0.817768 0.817768 0.249770 Pd\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Yb",
"Ge",
"Pd"
],
"chemical_system": "Ge-Pd-Yb",
"density": 9.717060585836789,
"density_atomic": 0.04985871057220642,
"volume": 120.3400555517912,
"volume_molar": 12.0784125599851,
"formula_full": "Yb2 Ge2 Pd2",
"formula_reduced": "YbGePd",
"formula_anonymous": "ABC",
"energy": -27.62333486,
"energy_per_atom": -4.603889143333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.62333486,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0066694,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.155000Z",
"spacegroup": 12
},
{
"id": "mp-850796",
"created_at": "2022-09-04T14:44:49.834457Z",
"structure_string": "Na12 V4 C8 S2 O32\n1.0\n0.000000 7.077213 7.077213\n7.077213 0.000000 7.077213\n7.077213 7.077213 0.000000\nNa V C S O\n12 4 8 2 32\ndirect\n0.534113 0.965887 0.965887 Na\n0.284113 0.284113 0.715887 Na\n0.534113 0.534113 0.965887 Na\n0.965887 0.534113 0.534113 Na\n0.534113 0.965887 0.534113 Na\n0.715887 0.284113 0.715887 Na\n0.284113 0.715887 0.284113 Na\n0.965887 0.534113 0.965887 Na\n0.284113 0.715887 0.715887 Na\n0.715887 0.284113 0.284113 Na\n0.715887 0.715887 0.284113 Na\n0.965887 0.965887 0.534113 Na\n0.125000 0.625000 0.125000 V\n0.625000 0.125000 0.125000 V\n0.125000 0.125000 0.625000 V\n0.125000 0.125000 0.125000 V\n0.282050 0.905983 0.905983 C\n0.344017 0.344017 0.967950 C\n0.344017 0.344017 0.344017 C\n0.344017 0.967950 0.344017 C\n0.905983 0.282050 0.905983 C\n0.905983 0.905983 0.905983 C\n0.967950 0.344017 0.344017 C\n0.905983 0.905983 0.282050 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.561123 0.561123 0.316632 O\n0.561123 0.561123 0.561123 O\n0.561123 0.316632 0.561123 O\n0.227041 0.484010 0.323150 O\n0.316632 0.561123 0.561123 O\n0.484010 0.227041 0.965799 O\n0.965799 0.323150 0.484010 O\n0.323150 0.484010 0.965799 O\n0.284201 0.022959 0.926850 O\n0.022959 0.284201 0.765990 O\n0.484010 0.323150 0.227041 O\n0.227041 0.323150 0.965799 O\n0.284201 0.765990 0.022959 O\n0.926850 0.022959 0.765990 O\n0.484010 0.965799 0.323150 O\n0.323150 0.965799 0.227041 O\n0.926850 0.284201 0.022959 O\n0.323150 0.227041 0.484010 O\n0.765990 0.284201 0.926850 O\n0.965799 0.484010 0.227041 O\n0.022959 0.926850 0.284201 O\n0.765990 0.926850 0.022959 O\n0.227041 0.965799 0.484010 O\n0.965799 0.227041 0.323150 O\n0.926850 0.765990 0.284201 O\n0.284201 0.926850 0.765990 O\n0.765990 0.022959 0.284201 O\n0.933368 0.688877 0.688877 O\n0.022959 0.765990 0.926850 O\n0.688877 0.933368 0.688877 O\n0.688877 0.688877 0.688877 O\n0.688877 0.688877 0.933368 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Na",
"V",
"C",
"S",
"O"
],
"chemical_system": "C-Na-O-S-V",
"density": 2.697890502488588,
"density_atomic": 0.08181090523462184,
"volume": 708.95194025374,
"volume_molar": 7.361048924626091,
"formula_full": "Na12 V4 C8 S2 O32",
"formula_reduced": "Na6V2C4SO16",
"formula_anonymous": "AB2C4D6E16",
"energy": -415.41560621,
"energy_per_atom": -7.1623380381034485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.63160621,
"band_gap": 2.4345,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0697734,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.342000Z",
"spacegroup": 203
},
{
"id": "mp-557249",
"created_at": "2022-09-04T14:44:49.869107Z",
"structure_string": "K4 U2 Cu6 S10\n1.0\n1.971625 -6.996862 0.000000\n1.971625 6.996862 0.000000\n0.000000 0.000000 17.619418\nK U Cu S\n4 2 6 10\ndirect\n0.763659 0.236341 0.134026 K\n0.236341 0.763659 0.865974 K\n0.236341 0.763659 0.634026 K\n0.763659 0.236341 0.365975 K\n0.500000 0.500000 0.000000 U\n0.500000 0.500000 0.500000 U\n0.446531 0.553469 0.750000 Cu\n0.043591 0.956409 0.143672 Cu\n0.956409 0.043591 0.643672 Cu\n0.956409 0.043591 0.856328 Cu\n0.553469 0.446531 0.250000 Cu\n0.043591 0.956409 0.356328 Cu\n0.552144 0.447856 0.858097 S\n0.447856 0.552144 0.358097 S\n0.875470 0.124530 0.970095 S\n0.447856 0.552144 0.141903 S\n0.124530 0.875470 0.470095 S\n0.875470 0.124530 0.529905 S\n0.146497 0.853503 0.250000 S\n0.853503 0.146497 0.750000 S\n0.124530 0.875470 0.029905 S\n0.552144 0.447856 0.641903 S\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"U",
"Cu",
"S"
],
"chemical_system": "Cu-K-S-U",
"density": 4.558043572161376,
"density_atomic": 0.0452557223900339,
"volume": 486.1263689571506,
"volume_molar": 13.306915550034796,
"formula_full": "K4 U2 Cu6 S10",
"formula_reduced": "K2UCu3S5",
"formula_anonymous": "AB2C3D5",
"energy": -119.04472900000002,
"energy_per_atom": -5.411124045454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.014729,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.641000Z",
"spacegroup": 63
},
{
"id": "mp-1112343",
"created_at": "2022-09-04T14:44:49.902892Z",
"structure_string": "Cs2 Tl1 Pd1 F6\n1.0\n0.000000 4.681538 4.681538\n4.681538 0.000000 4.681538\n4.681538 4.681538 0.000000\nCs Tl Pd F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Pd\n0.775750 0.224250 0.224250 F\n0.224250 0.224250 0.775750 F\n0.224250 0.775750 0.775750 F\n0.224250 0.775750 0.224250 F\n0.775750 0.224250 0.775750 F\n0.775750 0.775750 0.224250 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Tl",
"Pd",
"F"
],
"chemical_system": "Cs-F-Pd-Tl",
"density": 5.588341328060079,
"density_atomic": 0.04873089027110838,
"volume": 205.20864577614358,
"volume_molar": 12.35795350032916,
"formula_full": "Cs2 Tl1 Pd1 F6",
"formula_reduced": "Cs2TlPdF6",
"formula_anonymous": "ABC2D6",
"energy": -43.92047284,
"energy_per_atom": -4.392047284,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.14847284,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0049803,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.114000Z",
"spacegroup": 225
},
{
"id": "mp-7892",
"created_at": "2022-09-04T14:44:49.918200Z",
"structure_string": "Mn2 Al1 B2\n1.0\n1.448245 -5.541016 0.000000\n1.448245 5.541016 0.000000\n0.000000 0.000000 2.833713\nMn Al B\n2 1 2\ndirect\n0.645104 0.354896 0.500000 Mn\n0.354896 0.645104 0.500000 Mn\n0.000000 0.000000 0.000000 Al\n0.206073 0.793927 0.000000 B\n0.793927 0.206073 0.000000 B\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mn",
"Al",
"B"
],
"chemical_system": "Al-B-Mn",
"density": 5.786357229899588,
"density_atomic": 0.10993923334491307,
"volume": 45.47966952173905,
"volume_molar": 5.477699431563889,
"formula_full": "Mn2 Al1 B2",
"formula_reduced": "Mn2AlB2",
"formula_anonymous": "AB2C2",
"energy": -37.77832054,
"energy_per_atom": -7.555664108,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.77832054,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8288275,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.351000Z",
"spacegroup": 65
},
{
"id": "mp-753060",
"created_at": "2022-09-04T14:44:49.925279Z",
"structure_string": "Li2 V4 O4 F6\n1.0\n2.653479 5.214806 0.000000\n-2.653479 5.214806 0.000000\n0.000000 2.764857 6.653622\nLi V O F\n2 4 4 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.377292 0.390870 0.205639 V\n0.390870 0.377292 0.705639 V\n0.609130 0.622708 0.294361 V\n0.622708 0.609130 0.794361 V\n0.276825 0.563808 0.439279 O\n0.563808 0.276825 0.939279 O\n0.436192 0.723175 0.060721 O\n0.723175 0.436192 0.560721 O\n0.956389 0.651844 0.160917 F\n0.348156 0.043611 0.339083 F\n0.651844 0.956389 0.660917 F\n0.043611 0.348156 0.839083 F\n0.800803 0.199197 0.250000 F\n0.199197 0.800803 0.750000 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.567820440762765,
"density_atomic": 0.08689165137815112,
"volume": 184.13736816173798,
"volume_molar": 6.930632189037054,
"formula_full": "Li2 V4 O4 F6",
"formula_reduced": "LiV2O2F3",
"formula_anonymous": "AB2C2D3",
"energy": -117.07670291,
"energy_per_atom": -7.317293931875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.75670291,
"band_gap": 1.7622999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001349,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.013000Z",
"spacegroup": 15
},
{
"id": "mp-759345",
"created_at": "2022-09-04T14:44:49.927968Z",
"structure_string": "Li4 Ti4 P16 O48\n1.0\n13.096528 0.000000 0.000000\n0.000000 7.303053 0.000000\n0.000000 6.694965 9.443926\nLi Ti P O\n4 4 16 48\ndirect\n0.218458 0.878533 0.040642 Li\n0.718458 0.121467 0.459358 Li\n0.281542 0.878533 0.540642 Li\n0.781542 0.121467 0.959358 Li\n0.298959 0.517965 0.435722 Ti\n0.798959 0.482035 0.064278 Ti\n0.201041 0.517965 0.935722 Ti\n0.701041 0.482035 0.564278 Ti\n0.611196 0.829504 0.245897 P\n0.134229 0.413912 0.694791 P\n0.916296 0.457497 0.708518 P\n0.893729 0.070990 0.229640 P\n0.393729 0.929010 0.270360 P\n0.416296 0.542503 0.791482 P\n0.634229 0.586088 0.805209 P\n0.111196 0.170496 0.254103 P\n0.888804 0.829504 0.745897 P\n0.365771 0.413912 0.194791 P\n0.583704 0.457497 0.208518 P\n0.606271 0.070990 0.729640 P\n0.106271 0.929010 0.770360 P\n0.083704 0.542503 0.291482 P\n0.865771 0.586088 0.305209 P\n0.388804 0.170496 0.754103 P\n0.866872 0.825932 0.279731 O\n0.902516 0.218530 0.824980 O\n0.430228 0.397501 0.729310 O\n0.319006 0.840374 0.213490 O\n0.682723 0.958246 0.125318 O\n0.140775 0.381834 0.834898 O\n0.642172 0.759352 0.392607 O\n0.891282 0.240861 0.068777 O\n0.505155 0.969714 0.204523 O\n0.024400 0.512919 0.624973 O\n0.215733 0.552784 0.585930 O\n0.337709 0.430505 0.910359 O\n0.837709 0.569495 0.589641 O\n0.005155 0.030286 0.295477 O\n0.715733 0.447216 0.914070 O\n0.391282 0.759139 0.431223 O\n0.524400 0.487081 0.875027 O\n0.142172 0.240648 0.107393 O\n0.640775 0.618166 0.665102 O\n0.182723 0.041754 0.374682 O\n0.819006 0.159626 0.286510 O\n0.930228 0.602499 0.770690 O\n0.366872 0.174068 0.220269 O\n0.402516 0.781470 0.675020 O\n0.597484 0.218530 0.324980 O\n0.633128 0.825932 0.779731 O\n0.069772 0.397501 0.229310 O\n0.180994 0.840374 0.713490 O\n0.817277 0.958246 0.625318 O\n0.359225 0.381834 0.334898 O\n0.857828 0.759352 0.892607 O\n0.475600 0.512919 0.124973 O\n0.608718 0.240861 0.568777 O\n0.284267 0.552784 0.085930 O\n0.994845 0.969714 0.704523 O\n0.162291 0.430505 0.410359 O\n0.662291 0.569495 0.089641 O\n0.784267 0.447216 0.414070 O\n0.975600 0.487081 0.375027 O\n0.494845 0.030286 0.795477 O\n0.108718 0.759139 0.931223 O\n0.357828 0.240648 0.607393 O\n0.859225 0.618166 0.165102 O\n0.317277 0.041754 0.874682 O\n0.680994 0.159626 0.786510 O\n0.569772 0.602499 0.270690 O\n0.097484 0.781470 0.175020 O\n0.133128 0.174068 0.720269 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.7259231435103115,
"density_atomic": 0.07971119001662184,
"volume": 903.2608845130294,
"volume_molar": 7.554950263249399,
"formula_full": "Li4 Ti4 P16 O48",
"formula_reduced": "LiTi(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -556.02495251,
"energy_per_atom": -7.722568784861112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -523.04895251,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9479514,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.185000Z",
"spacegroup": 14
},
{
"id": "mp-30390",
"created_at": "2022-09-04T14:44:49.930983Z",
"structure_string": "Ho1 Sn1 Au1\n1.0\n0.000000 3.359189 3.359189\n3.359189 0.000000 3.359189\n3.359189 3.359189 0.000000\nHo Sn Au\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Sn\n0.750000 0.750000 0.750000 Au\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ho",
"Sn",
"Au"
],
"chemical_system": "Au-Ho-Sn",
"density": 10.527027925263454,
"density_atomic": 0.03957199454893497,
"volume": 75.81119006498855,
"volume_molar": 15.218188591815819,
"formula_full": "Ho1 Sn1 Au1",
"formula_reduced": "HoSnAu",
"formula_anonymous": "ABC",
"energy": -14.41747793,
"energy_per_atom": -4.805825976666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.41747793,
"band_gap": 0.0220000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007695,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.259000Z",
"spacegroup": 216
},
{
"id": "mp-1214292",
"created_at": "2022-09-04T14:44:49.934937Z",
"structure_string": "Ca4 Fe2 P6 H8 O26\n1.0\n6.945960 0.000000 -3.038329\n3.472980 -7.884408 -1.519165\n-0.004292 0.000000 -9.258667\nCa Fe P H O\n4 2 6 8 26\ndirect\n0.279079 0.982036 0.437658 Ca\n0.720921 0.017964 0.562342 Ca\n0.738885 0.982036 0.062342 Ca\n0.261115 0.017964 0.937658 Ca\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.515281 0.303234 0.848847 P\n0.484719 0.696766 0.151153 P\n0.181485 0.303234 0.651153 P\n0.818515 0.696766 0.348847 P\n0.102963 0.794074 0.750000 P\n0.897037 0.205926 0.250000 P\n0.688663 0.392013 0.943923 H\n0.311337 0.607987 0.056077 H\n0.919324 0.392013 0.556077 H\n0.080676 0.607987 0.443923 H\n0.553822 0.733399 0.712111 H\n0.446178 0.266601 0.287889 H\n0.712779 0.733399 0.787889 H\n0.287221 0.266601 0.212111 H\n0.310862 0.447530 0.946794 O\n0.689138 0.552470 0.053206 O\n0.241608 0.447530 0.553206 O\n0.758392 0.552470 0.446794 O\n0.342330 0.688281 0.658782 O\n0.657670 0.311719 0.341218 O\n0.969389 0.688281 0.841218 O\n0.030611 0.311719 0.158782 O\n0.691888 0.289660 0.908390 O\n0.308112 0.710340 0.091610 O\n0.018452 0.289660 0.591610 O\n0.981548 0.710340 0.408390 O\n0.597450 0.805101 0.750000 O\n0.402550 0.194899 0.250000 O\n0.084147 0.905298 0.871112 O\n0.915853 0.094702 0.128888 O\n0.010555 0.905298 0.628888 O\n0.989445 0.094702 0.371112 O\n0.581043 0.331306 0.668715 O\n0.418957 0.668694 0.331285 O\n0.087650 0.331306 0.831285 O\n0.912350 0.668694 0.168715 O\n0.521467 0.122850 0.881489 O\n0.478533 0.877150 0.118511 O\n0.355683 0.122850 0.618511 O\n0.644317 0.877150 0.381489 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Ca",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Ca-Fe-H-O-P",
"density": 2.8875323293717305,
"density_atomic": 0.09070264344156378,
"volume": 507.15170202989754,
"volume_molar": 6.639432470212219,
"formula_full": "Ca4 Fe2 P6 H8 O26",
"formula_reduced": "Ca2FeP3H4O13",
"formula_anonymous": "AB2C3D4E13",
"energy": -327.16809424,
"energy_per_atom": -7.112349874782609,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.79409424,
"band_gap": 2.4513,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9982452,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.874000Z",
"spacegroup": 15
},
{
"id": "mp-562042",
"created_at": "2022-09-04T14:44:49.884264Z",
"structure_string": "Co24 Te20 O64\n1.0\n10.422523 0.000000 0.000000\n0.000000 11.242606 0.000000\n0.000000 0.000000 13.030743\nCo Te O\n24 20 64\ndirect\n0.933287 0.247242 0.006267 Co\n0.433287 0.752758 0.993733 Co\n0.409724 0.249527 0.770123 Co\n0.572817 0.985249 0.892963 Co\n0.090276 0.249527 0.770123 Co\n0.590276 0.250473 0.270123 Co\n0.072817 0.014751 0.107037 Co\n0.409724 0.749527 0.729877 Co\n0.433287 0.252758 0.506267 Co\n0.090276 0.749527 0.729877 Co\n0.933287 0.747242 0.493733 Co\n0.072817 0.514751 0.392963 Co\n0.566713 0.747242 0.493733 Co\n0.066713 0.252758 0.506267 Co\n0.927183 0.485249 0.607037 Co\n0.427183 0.014751 0.107037 Co\n0.066713 0.752758 0.993733 Co\n0.909724 0.750473 0.229877 Co\n0.572817 0.485249 0.607037 Co\n0.566713 0.247242 0.006267 Co\n0.590276 0.750473 0.229877 Co\n0.909724 0.250473 0.270123 Co\n0.427183 0.514751 0.392963 Co\n0.927183 0.985249 0.892963 Co\n0.750000 0.221740 0.506494 Te\n0.750000 0.534439 0.361549 Te\n0.037890 0.990032 0.365274 Te\n0.250000 0.778260 0.493506 Te\n0.537890 0.009968 0.634726 Te\n0.462110 0.990032 0.365274 Te\n0.037890 0.490032 0.134726 Te\n0.537890 0.509968 0.865274 Te\n0.250000 0.800339 0.183928 Te\n0.750000 0.034439 0.138451 Te\n0.250000 0.278260 0.006494 Te\n0.250000 0.300339 0.316072 Te\n0.750000 0.699661 0.683928 Te\n0.962110 0.509968 0.865274 Te\n0.250000 0.465561 0.638451 Te\n0.250000 0.965561 0.861549 Te\n0.962110 0.009968 0.634726 Te\n0.750000 0.721740 0.993506 Te\n0.750000 0.199661 0.816072 Te\n0.462110 0.490032 0.134726 Te\n0.056065 0.324450 0.349915 O\n0.888549 0.061055 0.041857 O\n0.610578 0.814760 0.943392 O\n0.443935 0.324450 0.349915 O\n0.481765 0.925476 0.755893 O\n0.111451 0.438945 0.541857 O\n0.389422 0.685240 0.443392 O\n0.045973 0.898349 0.545905 O\n0.750000 0.779965 0.552891 O\n0.943935 0.675550 0.650085 O\n0.888549 0.561055 0.458143 O\n0.419372 0.638224 0.858558 O\n0.443935 0.824450 0.150085 O\n0.518235 0.074524 0.244107 O\n0.889422 0.814760 0.943392 O\n0.388549 0.438945 0.541857 O\n0.250000 0.971300 0.166259 O\n0.750000 0.280652 0.368092 O\n0.556065 0.175550 0.849915 O\n0.750000 0.692015 0.313781 O\n0.454027 0.398349 0.954095 O\n0.981765 0.574524 0.255893 O\n0.389422 0.185240 0.056608 O\n0.611451 0.061055 0.041857 O\n0.580628 0.861776 0.358558 O\n0.045973 0.398349 0.954095 O\n0.250000 0.307985 0.686219 O\n0.250000 0.807985 0.813781 O\n0.250000 0.220035 0.447109 O\n0.250000 0.219348 0.868092 O\n0.111451 0.938945 0.958143 O\n0.388549 0.938945 0.958143 O\n0.750000 0.780652 0.131908 O\n0.954027 0.101651 0.454095 O\n0.545973 0.601651 0.045905 O\n0.919372 0.361776 0.141442 O\n0.018235 0.925476 0.755893 O\n0.419372 0.138224 0.641442 O\n0.611451 0.561055 0.458143 O\n0.750000 0.192015 0.186219 O\n0.056065 0.824450 0.150085 O\n0.556065 0.675550 0.650085 O\n0.080628 0.138224 0.641442 O\n0.981765 0.074524 0.244107 O\n0.454027 0.898349 0.545905 O\n0.610578 0.314760 0.556608 O\n0.750000 0.028700 0.833741 O\n0.250000 0.471300 0.333741 O\n0.250000 0.720035 0.052891 O\n0.889422 0.314760 0.556608 O\n0.750000 0.528700 0.666259 O\n0.750000 0.279965 0.947109 O\n0.110578 0.185240 0.056608 O\n0.080628 0.638224 0.858558 O\n0.018235 0.425476 0.744107 O\n0.545973 0.101651 0.454095 O\n0.110578 0.685240 0.443392 O\n0.481765 0.425476 0.744107 O\n0.250000 0.719348 0.631908 O\n0.919372 0.861776 0.358558 O\n0.943935 0.175550 0.849915 O\n0.518235 0.574524 0.255893 O\n0.580628 0.361776 0.141442 O\n0.954027 0.601651 0.045905 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Co",
"Te",
"O"
],
"chemical_system": "Co-O-Te",
"density": 5.42714958008958,
"density_atomic": 0.07073180205574824,
"volume": 1526.894506588116,
"volume_molar": 8.514049670689243,
"formula_full": "Co24 Te20 O64",
"formula_reduced": "Co6Te5O16",
"formula_anonymous": "A5B6C16",
"energy": -704.70343249,
"energy_per_atom": -6.525031782314814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -621.42343249,
"band_gap": 2.1733,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.781000Z",
"spacegroup": 62
},
{
"id": "mp-1217583",
"created_at": "2022-09-04T14:44:49.892759Z",
"structure_string": "Ti8 V4 Ni36\n1.0\n2.523054 -4.370058 0.000000\n2.523054 4.370058 0.000000\n0.000000 0.000000 24.869488\nTi V Ni\n8 4 36\ndirect\n0.333333 0.666667 0.666733 Ti\n0.333333 0.666667 0.333267 Ti\n0.000000 0.000000 0.916576 Ti\n0.000000 0.000000 0.583547 Ti\n0.000000 0.000000 0.250060 Ti\n0.000000 0.000000 0.083424 Ti\n0.000000 0.000000 0.749940 Ti\n0.000000 0.000000 0.416453 Ti\n0.666667 0.333333 0.833185 V\n0.666667 0.333333 0.500000 V\n0.666667 0.333333 0.166815 V\n0.333333 0.666667 0.000000 V\n0.170516 0.829484 0.833415 Ni\n0.170445 0.829555 0.500000 Ni\n0.170516 0.829484 0.166585 Ni\n0.170516 0.341033 0.833415 Ni\n0.170445 0.340890 0.500000 Ni\n0.170516 0.341033 0.166585 Ni\n0.658967 0.829484 0.833415 Ni\n0.659110 0.829555 0.500000 Ni\n0.658967 0.829484 0.166585 Ni\n0.829684 0.170316 0.000000 Ni\n0.829465 0.170535 0.666676 Ni\n0.829465 0.170535 0.333324 Ni\n0.829684 0.659368 0.000000 Ni\n0.829465 0.658930 0.666676 Ni\n0.829465 0.658930 0.333324 Ni\n0.340632 0.170316 0.000000 Ni\n0.341070 0.170535 0.666676 Ni\n0.341070 0.170535 0.333324 Ni\n0.999303 0.499651 0.916529 Ni\n0.998063 0.499032 0.582874 Ni\n0.997719 0.498859 0.249464 Ni\n0.500349 0.499651 0.916529 Ni\n0.500968 0.499032 0.582874 Ni\n0.501141 0.498859 0.249464 Ni\n0.500349 0.000697 0.916529 Ni\n0.500968 0.001937 0.582874 Ni\n0.501141 0.002281 0.249464 Ni\n0.999303 0.499651 0.083471 Ni\n0.997719 0.498859 0.750536 Ni\n0.998063 0.499032 0.417126 Ni\n0.500349 0.499651 0.083471 Ni\n0.501141 0.498859 0.750536 Ni\n0.500968 0.499032 0.417126 Ni\n0.501141 0.002281 0.750536 Ni\n0.500968 0.001937 0.417126 Ni\n0.500349 0.000697 0.083471 Ni\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ti",
"V",
"Ni"
],
"chemical_system": "Ni-Ti-V",
"density": 8.174257047190812,
"density_atomic": 0.08752470399852663,
"volume": 548.416593340413,
"volume_molar": 6.880504000449262,
"formula_full": "Ti8 V4 Ni36",
"formula_reduced": "Ti2VNi9",
"formula_anonymous": "AB2C9",
"energy": -325.7901791,
"energy_per_atom": -6.787295397916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.7901791,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9777507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.547000Z",
"spacegroup": 187
},
{
"id": "mp-1223291",
"created_at": "2022-09-04T14:44:49.898338Z",
"structure_string": "La2 Cu3 Ni1\n1.0\n3.894142 0.000000 0.000000\n0.000000 4.316330 0.000000\n0.000000 0.000000 7.315892\nLa Cu Ni\n2 3 1\ndirect\n0.000000 0.500000 0.010210 La\n0.000000 0.000000 0.492400 La\n0.500000 0.000000 0.832980 Cu\n0.500000 0.000000 0.168547 Cu\n0.500000 0.500000 0.665115 Cu\n0.500000 0.500000 0.330748 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"Cu",
"Ni"
],
"chemical_system": "Cu-La-Ni",
"density": 7.118414730768973,
"density_atomic": 0.04879300210819251,
"volume": 122.96845327729034,
"volume_molar": 12.342222244588763,
"formula_full": "La2 Cu3 Ni1",
"formula_reduced": "La2Cu3Ni",
"formula_anonymous": "AB2C3",
"energy": -29.409695209999995,
"energy_per_atom": -4.901615868333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.409695209999995,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.104000Z",
"spacegroup": 25
}
]
}