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=11467",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=11465",
"results": [
{
"id": "mp-7070",
"created_at": "2022-09-04T14:46:13.405796Z",
"structure_string": "Mn3 Pt1 N1\n1.0\n3.944985 0.000000 0.000000\n0.000000 3.944985 0.000000\n0.000000 0.000000 3.944985\nMn Pt N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mn",
"Pt",
"N"
],
"chemical_system": "Mn-N-Pt",
"density": 10.112862674327008,
"density_atomic": 0.08143928191299449,
"volume": 61.39543329153787,
"volume_molar": 7.394638826056624,
"formula_full": "Mn3 Pt1 N1",
"formula_reduced": "Mn3PtN",
"formula_anonymous": "ABC3",
"energy": -43.79956978,
"energy_per_atom": -8.759913956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.43856978,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.6325775,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.654000Z",
"spacegroup": 221
},
{
"id": "mp-22103",
"created_at": "2022-09-04T14:48:07.085347Z",
"structure_string": "Dy4 Mn4 O12\n1.0\n5.330322 0.000000 0.000000\n0.000000 5.867879 0.000000\n0.000000 0.000000 7.499174\nDy Mn O\n4 4 12\ndirect\n0.019164 0.917853 0.750000 Dy\n0.519164 0.582147 0.250000 Dy\n0.480836 0.417853 0.750000 Dy\n0.980836 0.082147 0.250000 Dy\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.701202 0.325213 0.443202 O\n0.201202 0.174787 0.556798 O\n0.798798 0.825213 0.056798 O\n0.298798 0.674787 0.943202 O\n0.298798 0.674787 0.556798 O\n0.798798 0.825213 0.443202 O\n0.201202 0.174787 0.943202 O\n0.701202 0.325213 0.056798 O\n0.119000 0.458114 0.250000 O\n0.619000 0.041886 0.750000 O\n0.381000 0.958114 0.250000 O\n0.881000 0.541886 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Dy",
"Mn",
"O"
],
"chemical_system": "Dy-Mn-O",
"density": 7.51659738148573,
"density_atomic": 0.08526719379110688,
"volume": 234.55679858536567,
"volume_molar": 7.062670286480204,
"formula_full": "Dy4 Mn4 O12",
"formula_reduced": "DyMnO3",
"formula_anonymous": "ABC3",
"energy": -175.19998909000003,
"energy_per_atom": -8.7599994545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.28398909,
"band_gap": 0.2447999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0023262,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.603000Z",
"spacegroup": 62
},
{
"id": "mp-17712",
"created_at": "2022-09-04T14:44:14.658752Z",
"structure_string": "Pr4 V5 Si4 O22\n1.0\n2.855391 6.786830 0.000000\n-2.855391 6.786830 0.000000\n0.000000 2.030786 10.998240\nPr V Si O\n4 5 4 22\ndirect\n0.073328 0.073328 0.251140 Pr\n0.926672 0.926672 0.748860 Pr\n0.356252 0.356252 0.256358 Pr\n0.643748 0.643748 0.743642 Pr\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.861465 0.861465 0.457634 Si\n0.138535 0.138535 0.542366 Si\n0.703413 0.703413 0.270761 Si\n0.296587 0.296587 0.729239 Si\n0.778590 0.778590 0.368220 O\n0.221410 0.221410 0.631780 O\n0.305893 0.834551 0.587622 O\n0.165449 0.694107 0.412378 O\n0.694107 0.165449 0.412378 O\n0.834551 0.305893 0.587622 O\n0.187126 0.187126 0.400414 O\n0.812874 0.812874 0.599586 O\n0.588035 0.588035 0.337307 O\n0.411965 0.411965 0.662693 O\n0.511507 0.035252 0.811461 O\n0.964748 0.488493 0.188539 O\n0.488493 0.964748 0.188539 O\n0.650060 0.650060 0.982799 O\n0.349940 0.349940 0.017201 O\n0.857272 0.857272 0.976230 O\n0.142728 0.142728 0.023770 O\n0.035252 0.511507 0.811461 O\n0.736212 0.218466 0.130600 O\n0.218466 0.736212 0.130600 O\n0.263788 0.781534 0.869400 O\n0.781534 0.263788 0.869400 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Pr",
"V",
"Si",
"O"
],
"chemical_system": "O-Pr-Si-V",
"density": 4.996630559020312,
"density_atomic": 0.08210739980027351,
"volume": 426.27095834404207,
"volume_molar": 7.33446775156548,
"formula_full": "Pr4 V5 Si4 O22",
"formula_reduced": "Pr4V5(Si2O11)2",
"formula_anonymous": "A4B4C5D22",
"energy": -306.60523025,
"energy_per_atom": -8.760149435714284,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.99123025,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9980029,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.041000Z",
"spacegroup": 12
},
{
"id": "mp-1043216",
"created_at": "2022-09-04T14:45:55.917649Z",
"structure_string": "Al2 Fe2 W4 O16\n1.0\n5.547145 0.000000 0.000000\n0.000000 5.120768 0.000000\n0.000000 5.072821 9.190174\nAl Fe W O\n2 2 4 16\ndirect\n0.653943 0.500000 0.250000 Al\n0.346057 0.500000 0.750000 Al\n0.355884 0.000000 0.250000 Fe\n0.644116 0.000000 0.750000 Fe\n0.165172 0.753076 0.998998 W\n0.165172 0.246924 0.501002 W\n0.834828 0.246924 0.001002 W\n0.834828 0.753076 0.498998 W\n0.383228 0.232441 0.364538 O\n0.383228 0.767559 0.135462 O\n0.616772 0.767559 0.635462 O\n0.616772 0.232441 0.864538 O\n0.882148 0.703497 0.889054 O\n0.882148 0.296503 0.610946 O\n0.117852 0.296503 0.110946 O\n0.117852 0.703497 0.389054 O\n0.623998 0.706666 0.358655 O\n0.623998 0.293334 0.141345 O\n0.376002 0.293334 0.641345 O\n0.376002 0.706666 0.858655 O\n0.875926 0.201267 0.382517 O\n0.124074 0.798733 0.617483 O\n0.875926 0.798733 0.117483 O\n0.124074 0.201267 0.882517 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Al",
"Fe",
"W",
"O"
],
"chemical_system": "Al-Fe-O-W",
"density": 7.359620305724089,
"density_atomic": 0.09193542521161437,
"volume": 261.0527981434521,
"volume_molar": 6.550402900882231,
"formula_full": "Al2 Fe2 W4 O16",
"formula_reduced": "AlFe(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -210.24527888,
"energy_per_atom": -8.760219953333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.98927888,
"band_gap": 1.2089999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0004485,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.977000Z",
"spacegroup": 13
},
{
"id": "mp-22081",
"created_at": "2022-09-04T14:47:24.766753Z",
"structure_string": "Ho4 Mn4 O12\n1.0\n5.312082 0.000000 0.000000\n0.000000 5.856810 0.000000\n0.000000 0.000000 7.477837\nHo Mn O\n4 4 12\ndirect\n0.019304 0.917124 0.750000 Ho\n0.519304 0.582876 0.250000 Ho\n0.480696 0.417124 0.750000 Ho\n0.980696 0.082876 0.250000 Ho\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.699930 0.326202 0.442278 O\n0.199930 0.173798 0.557722 O\n0.800070 0.826202 0.057722 O\n0.300070 0.673798 0.942278 O\n0.300070 0.673798 0.557722 O\n0.800070 0.826202 0.442278 O\n0.199930 0.173798 0.942278 O\n0.699930 0.326202 0.057722 O\n0.121609 0.456120 0.250000 O\n0.621609 0.043880 0.750000 O\n0.378391 0.956120 0.250000 O\n0.878391 0.543880 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ho",
"Mn",
"O"
],
"chemical_system": "Ho-Mn-O",
"density": 7.647609381155825,
"density_atomic": 0.08596627239896942,
"volume": 232.6493802962633,
"volume_molar": 7.0052365793543405,
"formula_full": "Ho4 Mn4 O12",
"formula_reduced": "HoMnO3",
"formula_anonymous": "ABC3",
"energy": -175.20799048,
"energy_per_atom": -8.760399524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.29199048000004,
"band_gap": 0.4351000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0015293,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.142000Z",
"spacegroup": 62
},
{
"id": "mp-1208348",
"created_at": "2022-09-04T14:39:24.092480Z",
"structure_string": "Ta10 Ga6 B2\n1.0\n3.892887 -6.742678 0.000000\n3.892887 6.742678 0.000000\n0.000000 0.000000 5.352123\nTa Ga B\n10 6 2\ndirect\n0.243016 0.000000 0.250000 Ta\n0.756984 0.000000 0.750000 Ta\n0.000000 0.243016 0.250000 Ta\n0.000000 0.756984 0.750000 Ta\n0.756984 0.756984 0.250000 Ta\n0.243016 0.243016 0.750000 Ta\n0.333333 0.666667 0.000000 Ta\n0.666667 0.333333 0.000000 Ta\n0.666667 0.333333 0.500000 Ta\n0.333333 0.666667 0.500000 Ta\n0.599086 0.000000 0.250000 Ga\n0.400914 0.000000 0.750000 Ga\n0.000000 0.599086 0.250000 Ga\n0.000000 0.400914 0.750000 Ga\n0.400914 0.400914 0.250000 Ga\n0.599086 0.599086 0.750000 Ga\n0.000000 0.000000 0.000000 B\n0.000000 0.000000 0.500000 B\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ta",
"Ga",
"B"
],
"chemical_system": "B-Ga-Ta",
"density": 13.29422364010674,
"density_atomic": 0.06406372778399516,
"volume": 280.97022484690444,
"volume_molar": 9.400234685538377,
"formula_full": "Ta10 Ga6 B2",
"formula_reduced": "Ta5Ga3B",
"formula_anonymous": "AB3C5",
"energy": -157.68799677,
"energy_per_atom": -8.760444265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.68799677,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005374,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.614000Z",
"spacegroup": 193
},
{
"id": "mp-1212724",
"created_at": "2022-09-04T14:46:36.802564Z",
"structure_string": "Ho4 Cu2 W8 O32\n1.0\n2.825205 9.723905 0.000000\n-2.825205 9.723905 0.000000\n0.000000 3.959663 10.576660\nHo Cu W O\n4 2 8 32\ndirect\n0.481285 0.818083 0.044159 Ho\n0.518715 0.181917 0.955841 Ho\n0.181917 0.518715 0.455841 Ho\n0.818083 0.481285 0.544159 Ho\n0.652673 0.347327 0.250000 Cu\n0.347327 0.652673 0.750000 Cu\n0.689439 0.935328 0.286126 W\n0.310561 0.064672 0.713874 W\n0.064672 0.310561 0.213874 W\n0.935328 0.689439 0.786126 W\n0.755933 0.131626 0.591701 W\n0.244067 0.868374 0.408299 W\n0.868374 0.244067 0.908299 W\n0.131626 0.755933 0.091701 W\n0.778078 0.959860 0.102145 O\n0.221922 0.040140 0.897855 O\n0.040140 0.221922 0.397855 O\n0.959860 0.778078 0.602145 O\n0.256912 0.209422 0.054265 O\n0.743088 0.790578 0.945735 O\n0.790578 0.743088 0.445735 O\n0.209422 0.256912 0.554265 O\n0.527834 0.213819 0.324918 O\n0.472166 0.786181 0.675082 O\n0.786181 0.472166 0.175082 O\n0.213819 0.527834 0.824918 O\n0.873398 0.105348 0.410837 O\n0.126602 0.894652 0.589163 O\n0.894652 0.126602 0.089163 O\n0.105348 0.873398 0.910837 O\n0.522820 0.715322 0.425749 O\n0.477180 0.284678 0.574251 O\n0.284678 0.477180 0.074251 O\n0.715322 0.522820 0.925749 O\n0.394442 0.633476 0.120640 O\n0.605558 0.366524 0.879360 O\n0.366524 0.605558 0.379360 O\n0.633476 0.394442 0.620640 O\n0.415218 0.076963 0.264308 O\n0.584782 0.923037 0.735692 O\n0.923037 0.584782 0.235692 O\n0.076963 0.415218 0.764308 O\n0.240013 0.975299 0.227783 O\n0.759987 0.024701 0.772217 O\n0.024701 0.759987 0.272217 O\n0.975299 0.240013 0.727783 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Ho",
"Cu",
"W",
"O"
],
"chemical_system": "Cu-Ho-O-W",
"density": 7.913770693156306,
"density_atomic": 0.07915687106233815,
"volume": 581.1245364129385,
"volume_molar": 7.607855994279263,
"formula_full": "Ho4 Cu2 W8 O32",
"formula_reduced": "Ho2Cu(WO4)4",
"formula_anonymous": "AB2C4D16",
"energy": -402.9847851,
"energy_per_atom": -8.760538806521739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.4967851,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0026169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.405000Z",
"spacegroup": 15
},
{
"id": "mp-758004",
"created_at": "2022-09-04T14:40:18.091815Z",
"structure_string": "K6 Nb14 O38\n1.0\n6.567037 0.000000 0.000000\n-2.875287 9.696032 0.000000\n-1.427865 -2.345740 14.126088\nK Nb O\n6 14 38\ndirect\n0.006250 0.823661 0.904349 K\n0.588552 0.408819 0.789542 K\n0.358494 0.023527 0.634175 K\n0.641506 0.976473 0.365825 K\n0.411448 0.591181 0.210458 K\n0.993750 0.176339 0.095651 K\n0.220847 0.528265 0.963281 Nb\n0.564451 0.091151 0.889061 Nb\n0.003386 0.155047 0.812093 Nb\n0.380382 0.706462 0.740816 Nb\n0.170870 0.316535 0.580522 Nb\n0.842222 0.780419 0.652156 Nb\n0.366594 0.621452 0.505229 Nb\n0.633406 0.378548 0.494771 Nb\n0.157778 0.219581 0.347844 Nb\n0.829130 0.683465 0.419478 Nb\n0.619618 0.293538 0.259184 Nb\n0.996614 0.844953 0.187907 Nb\n0.435549 0.908849 0.110939 Nb\n0.779153 0.471735 0.036719 Nb\n0.500000 0.500000 0.000000 O\n0.674377 0.276024 0.969266 O\n0.500000 0.000000 0.000000 O\n0.880706 0.064606 0.910580 O\n0.127347 0.340241 0.878890 O\n0.912948 0.547749 0.933145 O\n0.298450 0.114180 0.840990 O\n0.286966 0.604805 0.836336 O\n0.711817 0.165753 0.777721 O\n0.464997 0.890991 0.805676 O\n0.107657 0.234427 0.685979 O\n0.673085 0.685477 0.746549 O\n0.092863 0.729691 0.685302 O\n0.931373 0.961609 0.718823 O\n0.286873 0.525584 0.626302 O\n0.478047 0.307586 0.594957 O\n0.503599 0.782543 0.606247 O\n0.891220 0.352003 0.539714 O\n0.689243 0.583985 0.545562 O\n0.094169 0.162758 0.474199 O\n0.905831 0.837242 0.525801 O\n0.310757 0.416015 0.454438 O\n0.108780 0.647997 0.460286 O\n0.496401 0.217457 0.393753 O\n0.521953 0.692414 0.405043 O\n0.713127 0.474416 0.373698 O\n0.068627 0.038391 0.281177 O\n0.907137 0.270309 0.314698 O\n0.326915 0.314523 0.253451 O\n0.892343 0.765573 0.314021 O\n0.535003 0.109009 0.194324 O\n0.288183 0.834247 0.222279 O\n0.713034 0.395195 0.163664 O\n0.701550 0.885820 0.159010 O\n0.087052 0.452251 0.066855 O\n0.872653 0.659759 0.121110 O\n0.119294 0.935394 0.089420 O\n0.325623 0.723976 0.030734 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"K",
"Nb",
"O"
],
"chemical_system": "K-Nb-O",
"density": 3.9567426087692947,
"density_atomic": 0.06448260631100348,
"volume": 899.4673652033002,
"volume_molar": 9.339170831518278,
"formula_full": "K6 Nb14 O38",
"formula_reduced": "K3Nb7O19",
"formula_anonymous": "A3B7C19",
"energy": -508.11130951,
"energy_per_atom": -8.76053981913793,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -482.00530951,
"band_gap": 2.0722,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.54e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.988000Z",
"spacegroup": 2
},
{
"id": "mp-582856",
"created_at": "2022-09-04T14:41:36.448755Z",
"structure_string": "Eu2 Zr12 P18 O72\n1.0\n4.486391 -7.770657 0.000000\n4.486391 7.770657 0.000000\n0.000000 0.000000 23.123201\nEu Zr P O\n2 12 18 72\ndirect\n0.000000 0.000000 0.500000 Eu\n0.000000 0.000000 0.000000 Eu\n0.666667 0.333333 0.971459 Zr\n0.000000 0.000000 0.149282 Zr\n0.333333 0.666667 0.311305 Zr\n0.666667 0.333333 0.471459 Zr\n0.666667 0.333333 0.688695 Zr\n0.666667 0.333333 0.188695 Zr\n0.333333 0.666667 0.528541 Zr\n0.333333 0.666667 0.811305 Zr\n0.000000 0.000000 0.649282 Zr\n0.000000 0.000000 0.850718 Zr\n0.333333 0.666667 0.028541 Zr\n0.000000 0.000000 0.350718 Zr\n0.709606 0.709606 0.250000 P\n0.053600 0.376244 0.919959 P\n0.946400 0.623756 0.080041 P\n0.709606 0.000000 0.750000 P\n0.677356 0.623756 0.580041 P\n0.322644 0.946400 0.919959 P\n0.290394 0.000000 0.250000 P\n0.677356 0.053600 0.080041 P\n0.376244 0.053600 0.580041 P\n0.623756 0.946400 0.419959 P\n0.322644 0.376244 0.419959 P\n0.053600 0.677356 0.419959 P\n0.946400 0.322644 0.580041 P\n0.376244 0.322644 0.080041 P\n0.290394 0.290394 0.750000 P\n0.623756 0.677356 0.919959 P\n0.000000 0.290394 0.250000 P\n0.000000 0.709606 0.750000 P\n0.328422 0.854354 0.865113 O\n0.841111 0.307712 0.240379 O\n0.460284 0.299672 0.025349 O\n0.160612 0.460284 0.974651 O\n0.969993 0.796212 0.803598 O\n0.161690 0.188393 0.417642 O\n0.811607 0.838310 0.917642 O\n0.158889 0.692288 0.759621 O\n0.854354 0.328422 0.634887 O\n0.539716 0.700328 0.974651 O\n0.796212 0.826218 0.196402 O\n0.838310 0.026703 0.082358 O\n0.299672 0.839388 0.974651 O\n0.361145 0.875318 0.576094 O\n0.854354 0.525932 0.134887 O\n0.203788 0.173782 0.803598 O\n0.361145 0.485827 0.076094 O\n0.328422 0.474068 0.365113 O\n0.307712 0.466601 0.759621 O\n0.466601 0.158889 0.240379 O\n0.525932 0.854354 0.365113 O\n0.514173 0.875318 0.076094 O\n0.466601 0.307712 0.740379 O\n0.525932 0.671578 0.865113 O\n0.700328 0.539716 0.525349 O\n0.161690 0.973297 0.917642 O\n0.145646 0.671578 0.365113 O\n0.514173 0.638855 0.576094 O\n0.203788 0.030007 0.303598 O\n0.875318 0.361145 0.923906 O\n0.700328 0.160612 0.025349 O\n0.638855 0.514173 0.923906 O\n0.826218 0.796212 0.303598 O\n0.638855 0.124682 0.423906 O\n0.533399 0.692288 0.259621 O\n0.841111 0.533399 0.740379 O\n0.188393 0.161690 0.082358 O\n0.973297 0.161690 0.582358 O\n0.796212 0.969993 0.696402 O\n0.026703 0.188393 0.917642 O\n0.485827 0.361145 0.423906 O\n0.474068 0.145646 0.634887 O\n0.124682 0.638855 0.076094 O\n0.811607 0.973297 0.417642 O\n0.188393 0.026703 0.582358 O\n0.474068 0.328422 0.134887 O\n0.485827 0.124682 0.923906 O\n0.173782 0.969993 0.196402 O\n0.533399 0.841111 0.759621 O\n0.692288 0.533399 0.240379 O\n0.973297 0.811607 0.082358 O\n0.030007 0.203788 0.196402 O\n0.160612 0.700328 0.474651 O\n0.124682 0.485827 0.576094 O\n0.145646 0.474068 0.865113 O\n0.692288 0.158889 0.740379 O\n0.969993 0.173782 0.303598 O\n0.671578 0.145646 0.134887 O\n0.839388 0.299672 0.525349 O\n0.839388 0.539716 0.025349 O\n0.173782 0.203788 0.696402 O\n0.875318 0.514173 0.423906 O\n0.826218 0.030007 0.803598 O\n0.030007 0.826218 0.696402 O\n0.307712 0.841111 0.259621 O\n0.299672 0.460284 0.474651 O\n0.026703 0.838310 0.417642 O\n0.539716 0.839388 0.474651 O\n0.671578 0.525932 0.634887 O\n0.158889 0.466601 0.259621 O\n0.838310 0.811607 0.582358 O\n0.460284 0.160612 0.525349 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"Eu",
"Zr",
"P",
"O"
],
"chemical_system": "Eu-O-P-Zr",
"density": 3.201189197877966,
"density_atomic": 0.06450606192010831,
"volume": 1612.2515761201714,
"volume_molar": 9.3357749345457,
"formula_full": "Eu2 Zr12 P18 O72",
"formula_reduced": "EuZr6(PO4)9",
"formula_anonymous": "AB6C9D36",
"energy": -911.10296143,
"energy_per_atom": -8.760605398365385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -861.6389614300001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.4499653,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.774000Z",
"spacegroup": 165
},
{
"id": "mp-1043919",
"created_at": "2022-09-04T14:45:32.408136Z",
"structure_string": "La2 Fe2 W2 O12\n1.0\n-0.000063 5.522977 -0.002603\n-0.000060 0.004814 7.825256\n5.575373 -0.000063 -0.000043\nLa Fe W O\n2 2 2 12\ndirect\n0.991602 0.247970 0.034975 La\n0.491436 0.748053 0.465090 La\n0.496607 0.499119 0.995244 Fe\n0.996542 0.999293 0.504639 Fe\n0.998316 0.498732 0.508375 W\n0.498352 0.998687 0.991622 W\n0.549969 0.755215 0.010220 O\n0.050018 0.255206 0.489752 O\n0.235369 0.973661 0.222807 O\n0.735375 0.473629 0.277219 O\n0.225935 0.529371 0.239316 O\n0.725936 0.029390 0.260692 O\n0.926758 0.744833 0.509727 O\n0.426780 0.244840 0.990287 O\n0.276185 0.536736 0.714677 O\n0.776159 0.036752 0.785337 O\n0.288915 0.964477 0.718287 O\n0.788951 0.464414 0.781735 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"La",
"Fe",
"W",
"O"
],
"chemical_system": "Fe-La-O-W",
"density": 6.5410726030330135,
"density_atomic": 0.07470104252022705,
"volume": 240.9604925543854,
"volume_molar": 8.061655576452448,
"formula_full": "La2 Fe2 W2 O12",
"formula_reduced": "LaFeWO6",
"formula_anonymous": "ABCD6",
"energy": -157.69146056,
"energy_per_atom": -8.760636697777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.05946056,
"band_gap": 1.7712000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.742000Z",
"spacegroup": 7
},
{
"id": "mp-754345",
"created_at": "2022-09-04T14:45:30.965918Z",
"structure_string": "Li2 Ta2 O6\n1.0\n5.444507 0.000000 0.000000\n0.000000 5.444507 0.000000\n0.000000 0.000000 3.942623\nLi Ta O\n2 2 6\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.000000 Ta\n0.000000 0.000000 0.500000 O\n0.683873 0.183873 0.000000 O\n0.183873 0.316127 0.000000 O\n0.500000 0.500000 0.500000 O\n0.816127 0.683873 0.000000 O\n0.316127 0.816127 0.000000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Ta",
"O"
],
"chemical_system": "Li-O-Ta",
"density": 6.703179903163183,
"density_atomic": 0.0855652902448112,
"volume": 116.86981919174187,
"volume_molar": 7.038065017684191,
"formula_full": "Li2 Ta2 O6",
"formula_reduced": "LiTaO3",
"formula_anonymous": "ABC3",
"energy": -87.60660486,
"energy_per_atom": -8.760660486,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.48460486,
"band_gap": 1.9614,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.134000Z",
"spacegroup": 127
},
{
"id": "mp-1650409",
"created_at": "2022-09-04T14:42:03.079076Z",
"structure_string": "Ca2 V10 O14\n1.0\n3.114093 -0.000387 0.000057\n-1.557719 5.072951 0.000208\n0.000322 0.000847 18.014029\nCa V O\n2 10 14\ndirect\n0.789694 0.579580 0.750734 Ca\n0.210502 0.420421 0.250710 Ca\n0.725906 0.451809 0.429006 V\n0.274181 0.548246 0.929020 V\n0.459834 0.919906 0.149732 V\n0.540075 0.080053 0.649778 V\n0.002973 0.005845 0.497978 V\n0.996952 0.994134 0.997986 V\n0.275109 0.549901 0.574428 V\n0.724620 0.450030 0.074426 V\n0.540227 0.080406 0.848861 V\n0.459871 0.919654 0.348817 V\n0.460029 0.919985 0.749350 O\n0.540118 0.080021 0.249309 O\n0.630172 0.260432 0.960444 O\n0.367702 0.735811 0.041213 O\n0.369814 0.739563 0.460425 O\n0.632169 0.264158 0.541215 O\n0.168279 0.336544 0.828965 O\n0.833740 0.666686 0.172898 O\n0.831819 0.663505 0.328929 O\n0.166500 0.333297 0.672922 O\n0.912577 0.824958 0.887545 O\n0.084771 0.170822 0.108885 O\n0.087510 0.175058 0.387520 O\n0.914858 0.829174 0.608903 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ca",
"V",
"O"
],
"chemical_system": "Ca-O-V",
"density": 4.747375058544343,
"density_atomic": 0.09136646426183131,
"volume": 284.5683064356207,
"volume_molar": 6.591193835346622,
"formula_full": "Ca2 V10 O14",
"formula_reduced": "CaV5O7",
"formula_anonymous": "AB5C7",
"energy": -227.77723846,
"energy_per_atom": -8.760663017692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.15923846,
"band_gap": 0.5758999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0550043,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.374000Z",
"spacegroup": 36
}
]
}