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=density_atomic&page=12132",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=12130",
"results": [
{
"id": "mp-626563",
"created_at": "2022-09-04T14:41:01.531055Z",
"structure_string": "Ca2 H32 O20\n1.0\n6.400597 0.000000 0.000000\n-0.320089 6.594797 0.000000\n-0.712365 -0.237529 10.745918\nCa H O\n2 32 20\ndirect\n0.029572 0.956889 0.272481 Ca\n0.005672 0.977176 0.746158 Ca\n0.632043 0.286600 0.373347 H\n0.604907 0.047925 0.378943 H\n0.375520 0.871844 0.447652 H\n0.438818 0.715915 0.345078 H\n0.854320 0.623264 0.386654 H\n0.267885 0.365310 0.348142 H\n0.093059 0.302349 0.444947 H\n0.635656 0.761179 0.875097 H\n0.476092 0.034713 0.871700 H\n0.302352 0.145112 0.942918 H\n0.776109 0.239148 0.879393 H\n0.953433 0.411921 0.874616 H\n0.242735 0.629348 0.846032 H\n0.133442 0.712398 0.963411 H\n0.337556 0.719818 0.632493 H\n0.149407 0.786247 0.534770 H\n0.560063 0.030448 0.648980 H\n0.704993 0.143731 0.558398 H\n0.234632 0.388628 0.629935 H\n0.994592 0.429971 0.628635 H\n0.698242 0.614153 0.649904 H\n0.863133 0.700207 0.551447 H\n0.353832 0.015035 0.115101 H\n0.351496 0.249669 0.142354 H\n0.630440 0.880186 0.173906 H\n0.710311 0.904926 0.003844 H\n0.042191 0.603378 0.129361 H\n0.288343 0.629731 0.142260 H\n0.949969 0.364143 0.236206 H\n0.892752 0.313701 0.090109 H\n0.432411 0.371732 0.814967 H\n0.630089 0.456798 0.170311 H\n0.707210 0.163490 0.401410 O\n0.401155 0.864261 0.357813 O\n0.935026 0.743405 0.419401 O\n0.126957 0.287010 0.356118 O\n0.682427 0.900888 0.899696 O\n0.352978 0.127013 0.858457 O\n0.924267 0.272102 0.902191 O\n0.110681 0.689493 0.871717 O\n0.258426 0.846803 0.597567 O\n0.695561 0.104595 0.647763 O\n0.090477 0.318298 0.613944 O\n0.848574 0.663761 0.643204 O\n0.261396 0.128045 0.110223 O\n0.747697 0.930675 0.128533 O\n0.161048 0.706921 0.121669 O\n0.877676 0.413829 0.157697 O\n0.485157 0.482455 0.323717 O\n0.461344 0.520860 0.803737 O\n0.449159 0.536933 0.666258 O\n0.476657 0.466340 0.185783 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ca",
"H",
"O"
],
"chemical_system": "Ca-H-O",
"density": 1.58295080032331,
"density_atomic": 0.11904970463924835,
"volume": 453.59205353456423,
"volume_molar": 5.058509618523336,
"formula_full": "Ca2 H32 O20",
"formula_reduced": "Ca(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -284.2319165,
"energy_per_atom": -5.263554009259259,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.4919165,
"band_gap": 3.5783,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.744000Z",
"spacegroup": 1
},
{
"id": "mp-1221636",
"created_at": "2022-09-04T14:42:21.778175Z",
"structure_string": "Mn1 Cr1 B2\n1.0\n1.481356 -3.864056 0.000000\n1.481356 3.864056 0.000000\n0.000000 0.000000 2.934807\nMn Cr B\n1 1 2\ndirect\n0.857120 0.142880 0.000000 Mn\n0.144290 0.855710 0.500000 Cr\n0.432479 0.567521 0.500000 B\n0.566111 0.433889 0.000000 B\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"B"
],
"chemical_system": "B-Cr-Mn",
"density": 6.353741528313736,
"density_atomic": 0.11905498830689348,
"volume": 33.597920229003904,
"volume_molar": 5.058285121557824,
"formula_full": "Mn1 Cr1 B2",
"formula_reduced": "MnCrB2",
"formula_anonymous": "ABC2",
"energy": -34.11654736,
"energy_per_atom": -8.52913684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.11654736,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0504039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.693000Z",
"spacegroup": 38
},
{
"id": "mp-8365",
"created_at": "2022-09-04T14:41:09.038868Z",
"structure_string": "Mn4 B4\n1.0\n2.983419 0.000000 0.000000\n0.000000 4.123497 0.000000\n0.000000 0.000000 5.461987\nMn B\n4 4\ndirect\n0.250000 0.377001 0.674749 Mn\n0.750000 0.622999 0.325251 Mn\n0.750000 0.877001 0.825251 Mn\n0.250000 0.122999 0.174749 Mn\n0.250000 0.885147 0.533297 B\n0.750000 0.114853 0.466703 B\n0.750000 0.385147 0.966703 B\n0.250000 0.614853 0.033297 B\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mn",
"B"
],
"chemical_system": "B-Mn",
"density": 6.499320317614377,
"density_atomic": 0.11905822148603852,
"volume": 67.19401566852842,
"volume_molar": 5.058147757319046,
"formula_full": "Mn4 B4",
"formula_reduced": "MnB",
"formula_anonymous": "AB",
"energy": -67.36911695,
"energy_per_atom": -8.42113961875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.36911695,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.640823,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.312000Z",
"spacegroup": 62
},
{
"id": "mp-626271",
"created_at": "2022-09-04T14:44:20.349647Z",
"structure_string": "Sr2 H32 O20\n1.0\n6.130501 0.000000 0.000000\n0.000144 6.407916 0.000000\n-0.068501 -0.416827 11.543447\nSr H O\n2 32 20\ndirect\n0.995683 0.997657 0.501746 Sr\n0.004755 0.998921 0.998568 Sr\n0.540709 0.961699 0.629013 H\n0.611713 0.728279 0.601462 H\n0.269913 0.191003 0.707858 H\n0.385314 0.280479 0.594649 H\n0.716139 0.390980 0.600180 H\n0.960591 0.446959 0.631240 H\n0.210177 0.743810 0.705920 H\n0.276219 0.609403 0.593037 H\n0.705913 0.118601 0.209456 H\n0.609251 0.267804 0.110611 H\n0.444405 0.958066 0.121786 H\n0.386108 0.720011 0.106408 H\n0.967935 0.598462 0.065997 H\n0.726468 0.611139 0.106622 H\n0.035023 0.387533 0.166656 H\n0.274749 0.387131 0.108016 H\n0.300194 0.100250 0.294565 H\n0.397340 0.270526 0.389769 H\n0.558957 0.950101 0.376644 H\n0.643366 0.720927 0.375827 H\n0.277282 0.607753 0.383950 H\n0.098425 0.696755 0.292964 H\n0.975536 0.400981 0.360972 H\n0.728181 0.374019 0.386799 H\n0.436581 0.948946 0.869002 H\n0.383144 0.714554 0.894880 H\n0.605532 0.269467 0.891665 H\n0.692462 0.110120 0.789925 H\n0.033160 0.383820 0.843043 H\n0.275602 0.376532 0.889618 H\n0.884388 0.681392 0.793770 H\n0.724296 0.605032 0.894157 H\n0.487430 0.493272 0.549883 O\n0.501894 0.491241 0.066225 O\n0.496363 0.485150 0.420293 O\n0.500859 0.491240 0.936124 O\n0.669289 0.867638 0.629941 O\n0.325431 0.147594 0.630376 O\n0.855931 0.330499 0.632148 O\n0.146453 0.685518 0.632923 O\n0.668513 0.123521 0.126601 O\n0.318992 0.860422 0.126259 O\n0.877791 0.671724 0.124084 O\n0.146545 0.297105 0.131390 O\n0.335283 0.119433 0.377217 O\n0.693012 0.865402 0.363795 O\n0.123000 0.665352 0.374615 O\n0.862517 0.292020 0.361453 O\n0.316004 0.845679 0.864034 O\n0.665487 0.122873 0.873614 O\n0.152497 0.285600 0.856517 O\n0.875354 0.663052 0.877476 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Sr",
"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 1.9315613939476541,
"density_atomic": 0.11908182144643431,
"volume": 453.46971808195275,
"volume_molar": 5.057145319790808,
"formula_full": "Sr2 H32 O20",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -284.56955029,
"energy_per_atom": -5.269806486851852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.82955029,
"band_gap": 3.5407,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.030000Z",
"spacegroup": 1
},
{
"id": "mp-3547",
"created_at": "2022-09-04T14:42:24.321938Z",
"structure_string": "Mg4 Si4 O12\n1.0\n4.830907 0.000000 0.000000\n0.000000 4.981026 0.000000\n0.000000 0.000000 6.978868\nMg Si O\n4 4 12\ndirect\n0.514619 0.556068 0.250000 Mg\n0.014619 0.943932 0.750000 Mg\n0.985381 0.056068 0.250000 Mg\n0.485381 0.443932 0.750000 Mg\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.196586 0.201751 0.946622 O\n0.696586 0.298249 0.053378 O\n0.303414 0.701751 0.553378 O\n0.803414 0.798249 0.446622 O\n0.803414 0.798249 0.053378 O\n0.303414 0.701751 0.946622 O\n0.696586 0.298249 0.446622 O\n0.196586 0.201751 0.553378 O\n0.103242 0.465406 0.250000 O\n0.603242 0.034594 0.750000 O\n0.396758 0.965406 0.250000 O\n0.896758 0.534594 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.970648558474681,
"density_atomic": 0.11909609615369572,
"volume": 167.93161695400687,
"volume_molar": 5.05653917675716,
"formula_full": "Mg4 Si4 O12",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -147.87862148,
"energy_per_atom": -7.393931073999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.63462148,
"band_gap": 5.5464,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.778000Z",
"spacegroup": 62
},
{
"id": "mp-766611",
"created_at": "2022-09-04T14:45:26.191641Z",
"structure_string": "Li17 Ni11 O28\n1.0\n5.796322 0.000000 0.000000\n1.554139 6.212723 0.000000\n1.631952 0.930105 13.056565\nLi Ni O\n17 11 28\ndirect\n0.073944 0.938350 0.784209 Li\n0.360070 0.642568 0.927798 Li\n0.712839 0.276104 0.858964 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.287161 0.723896 0.141036 Li\n0.639930 0.357432 0.072202 Li\n0.926056 0.061650 0.215791 Li\n0.718108 0.782476 0.357467 Li\n0.578480 0.428386 0.288361 Li\n0.211497 0.780102 0.357851 Li\n0.860946 0.140535 0.430465 Li\n0.500000 0.500000 0.500000 Li\n0.139054 0.859465 0.569535 Li\n0.281892 0.217524 0.642533 Li\n0.788503 0.219898 0.642149 Li\n0.421520 0.571614 0.711639 Li\n0.566321 0.929968 0.784488 Ni\n0.856176 0.641656 0.928033 Ni\n0.211895 0.284863 0.857068 Ni\n0.143824 0.358344 0.071967 Ni\n0.788105 0.715137 0.142932 Ni\n0.433679 0.070032 0.215512 Ni\n0.079387 0.429937 0.287216 Ni\n0.364851 0.142662 0.429396 Ni\n0.000000 0.500000 0.500000 Ni\n0.635149 0.857338 0.570604 Ni\n0.920613 0.570063 0.712784 Ni\n0.648558 0.626027 0.813287 O\n0.488405 0.234122 0.761478 O\n0.128978 0.588232 0.827384 O\n0.008467 0.266862 0.756689 O\n0.295868 0.979426 0.882512 O\n0.776824 0.940959 0.883803 O\n0.605312 0.677100 0.036587 O\n0.394688 0.322900 0.963413 O\n0.941398 0.329497 0.957152 O\n0.058602 0.670503 0.042848 O\n0.704132 0.020574 0.117488 O\n0.223176 0.059041 0.116197 O\n0.991533 0.733138 0.243311 O\n0.511595 0.765878 0.238522 O\n0.871022 0.411768 0.172616 O\n0.351442 0.373973 0.186713 O\n0.617887 0.102636 0.320585 O\n0.178055 0.112171 0.323101 O\n0.910012 0.807880 0.474029 O\n0.825089 0.461221 0.390225 O\n0.433745 0.844198 0.470924 O\n0.298979 0.445087 0.396227 O\n0.566255 0.155802 0.529076 O\n0.089988 0.192120 0.525971 O\n0.382113 0.897364 0.679415 O\n0.821945 0.887829 0.676899 O\n0.174911 0.538779 0.609775 O\n0.701021 0.554913 0.603773 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.279052914159945,
"density_atomic": 0.11910352021050538,
"volume": 470.1792180535449,
"volume_molar": 5.056223988473536,
"formula_full": "Li17 Ni11 O28",
"formula_reduced": "Li17Ni11O28",
"formula_anonymous": "A11B17C28",
"energy": -319.16545975,
"energy_per_atom": -5.699383209821429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.97845975,
"band_gap": 0.7214,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9891895,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.630000Z",
"spacegroup": 2
},
{
"id": "mp-673411",
"created_at": "2022-09-04T14:42:40.266530Z",
"structure_string": "Ga4 H4 O8\n1.0\n0.000000 3.828530 4.892461\n3.585889 0.000000 4.892461\n3.585889 3.828530 0.000000\nGa H O\n4 4 8\ndirect\n0.327310 0.676743 0.055003 Ga\n0.937114 0.072808 0.670637 Ga\n0.185506 0.320962 0.920812 Ga\n0.571399 0.926910 0.320396 Ga\n0.715868 0.491288 0.214434 H\n0.747652 0.534158 0.681894 H\n0.038232 0.668998 0.529270 H\n0.569858 0.217493 0.497899 H\n0.267145 0.998865 0.730747 O\n0.000865 0.726516 0.008379 O\n0.244355 0.983669 0.248438 O\n0.519571 0.246540 0.991064 O\n0.758616 0.486343 0.012053 O\n0.753051 0.491315 0.502725 O\n0.248516 0.504629 0.487115 O\n0.742390 0.998696 0.500422 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ga",
"H",
"O"
],
"chemical_system": "Ga-H-O",
"density": 5.079477175435175,
"density_atomic": 0.11910602148218753,
"volume": 134.33409831754662,
"volume_molar": 5.056117805849655,
"formula_full": "Ga4 H4 O8",
"formula_reduced": "GaHO2",
"formula_anonymous": "ABC2",
"energy": -91.46538724,
"energy_per_atom": -5.7165867025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.96938724,
"band_gap": 1.9492000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.77e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.257000Z",
"spacegroup": 1
},
{
"id": "mp-1279062",
"created_at": "2022-09-04T14:42:01.511982Z",
"structure_string": "Fe4 B8 O16\n1.0\n-4.548137 2.798458 1.543249\n-4.613620 -2.934418 -2.945737\n-0.102351 -5.723505 4.465842\nFe B O\n4 8 16\ndirect\n0.704645 0.286806 0.044002 Fe\n0.295353 0.713178 0.956022 Fe\n0.204656 0.786805 0.544140 Fe\n0.795355 0.213184 0.455871 Fe\n0.289282 0.088436 0.210218 B\n0.789251 0.588598 0.710214 B\n0.352807 0.267990 0.648210 B\n0.852764 0.767898 0.148186 B\n0.710718 0.911567 0.789780 B\n0.210746 0.411401 0.289780 B\n0.647192 0.732016 0.351785 B\n0.147234 0.232104 0.851813 B\n0.845103 0.860292 0.334110 O\n0.345067 0.360407 0.834093 O\n0.057571 0.235633 0.261096 O\n0.557485 0.735786 0.761078 O\n0.154896 0.139713 0.665888 O\n0.654934 0.639593 0.165903 O\n0.942430 0.764369 0.738902 O\n0.442516 0.264217 0.238919 O\n0.399377 0.883497 0.346051 O\n0.899395 0.383710 0.846083 O\n0.266466 0.448656 0.486927 O\n0.766421 0.948645 0.986977 O\n0.600623 0.116503 0.653947 O\n0.100598 0.616292 0.153915 O\n0.733538 0.551342 0.513080 O\n0.233576 0.051359 0.013009 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-O",
"density": 3.9971834702128035,
"density_atomic": 0.11911192663493045,
"volume": 235.07301737984645,
"volume_molar": 5.055867141212007,
"formula_full": "Fe4 B8 O16",
"formula_reduced": "Fe(BO2)2",
"formula_anonymous": "AB2C4",
"energy": -235.2731523,
"energy_per_atom": -8.402612582142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.2571523,
"band_gap": 4.099600000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.83e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.723000Z",
"spacegroup": 2
},
{
"id": "mp-707129",
"created_at": "2022-09-04T14:48:12.611386Z",
"structure_string": "Ca6 B12 H32 O40\n1.0\n4.798420 6.598083 0.000000\n-4.798420 6.598083 0.000000\n0.000000 6.571874 11.931804\nCa B H O\n6 12 32 40\ndirect\n0.751264 0.248736 0.750000 Ca\n0.248736 0.751264 0.250000 Ca\n0.752592 0.570606 0.069461 Ca\n0.429394 0.247408 0.430539 Ca\n0.247408 0.429394 0.930539 Ca\n0.570606 0.752592 0.569461 Ca\n0.401212 0.077022 0.667996 B\n0.922978 0.598788 0.832004 B\n0.598788 0.922978 0.332004 B\n0.077022 0.401212 0.167996 B\n0.430882 0.382259 0.657774 B\n0.617741 0.569118 0.842226 B\n0.569118 0.617741 0.342226 B\n0.382259 0.430882 0.157774 B\n0.406253 0.105719 0.843373 B\n0.894281 0.593747 0.656627 B\n0.593747 0.894281 0.156627 B\n0.105719 0.406253 0.343373 B\n0.041130 0.348867 0.512805 H\n0.651133 0.958870 0.987195 H\n0.958870 0.651133 0.487195 H\n0.348867 0.041130 0.012805 H\n0.659419 0.390110 0.517929 H\n0.609890 0.340581 0.982071 H\n0.340581 0.609890 0.482071 H\n0.390110 0.659419 0.017929 H\n0.183833 0.003966 0.658012 H\n0.996034 0.816167 0.841988 H\n0.816167 0.996034 0.341988 H\n0.003966 0.183833 0.158012 H\n0.206549 0.601240 0.666385 H\n0.398760 0.793451 0.833615 H\n0.793451 0.398760 0.333615 H\n0.601240 0.206549 0.166385 H\n0.688563 0.028230 0.628363 H\n0.971770 0.311437 0.871637 H\n0.311437 0.971770 0.371637 H\n0.028230 0.688563 0.128363 H\n0.956493 0.890715 0.657295 H\n0.109285 0.043507 0.842705 H\n0.043507 0.109285 0.342705 H\n0.890715 0.956493 0.157295 H\n0.006541 0.083663 0.564416 H\n0.916337 0.993459 0.935584 H\n0.993459 0.916337 0.435584 H\n0.083663 0.006541 0.064416 H\n0.119142 0.373879 0.643993 H\n0.626121 0.880858 0.856007 H\n0.880858 0.626121 0.356007 H\n0.373879 0.119142 0.143993 H\n0.359631 0.277794 0.621175 O\n0.722206 0.640369 0.878825 O\n0.640369 0.722206 0.378825 O\n0.277794 0.359631 0.121175 O\n0.420017 0.298697 0.778153 O\n0.701303 0.579983 0.721847 O\n0.579983 0.701303 0.221847 O\n0.298697 0.420017 0.278153 O\n0.280866 0.101606 0.958417 O\n0.898394 0.719134 0.541583 O\n0.719134 0.898394 0.041583 O\n0.101606 0.280866 0.458417 O\n0.609209 0.370708 0.904891 O\n0.629292 0.390791 0.595109 O\n0.390791 0.629292 0.095109 O\n0.370708 0.609209 0.404891 O\n0.341941 0.021487 0.791400 O\n0.978513 0.658059 0.708600 O\n0.658059 0.978513 0.208600 O\n0.021487 0.341941 0.291400 O\n0.314938 0.993414 0.626138 O\n0.006586 0.685062 0.873862 O\n0.685062 0.006586 0.373862 O\n0.993414 0.314938 0.126138 O\n0.424690 0.658674 0.868167 O\n0.341326 0.575310 0.631833 O\n0.575310 0.341326 0.131833 O\n0.658674 0.424690 0.368167 O\n0.592269 0.002332 0.614723 O\n0.997668 0.407731 0.885277 O\n0.407731 0.997668 0.385277 O\n0.002332 0.592269 0.114723 O\n0.938912 0.024404 0.643284 O\n0.975596 0.061087 0.856716 O\n0.061087 0.975596 0.356716 O\n0.024404 0.938912 0.143284 O\n0.591662 0.009393 0.854829 O\n0.990607 0.408338 0.645171 O\n0.408338 0.990607 0.145171 O\n0.009393 0.591662 0.354829 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Ca",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-O",
"density": 2.291099195477894,
"density_atomic": 0.1191215594004427,
"volume": 755.530740639931,
"volume_molar": 5.055458298489686,
"formula_full": "Ca6 B12 H32 O40",
"formula_reduced": "Ca3B6(H4O5)4",
"formula_anonymous": "A3B6C16D20",
"energy": -590.6690148600001,
"energy_per_atom": -6.562989054000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -563.18901486,
"band_gap": 5.4566,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.76e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:33.952000Z",
"spacegroup": 15
},
{
"id": "mp-568827",
"created_at": "2022-09-04T14:39:27.701179Z",
"structure_string": "Be12 W1\n1.0\n-3.605269 3.605269 2.098039\n3.605269 -3.605269 2.098039\n3.605269 3.605269 -2.098039\nBe W\n12 1\ndirect\n0.350831 0.000000 0.350831 Be\n0.500000 0.000000 0.000000 Be\n0.000000 0.350831 0.350831 Be\n0.289188 0.500000 0.789188 Be\n0.649169 0.000000 0.649169 Be\n0.500000 0.500000 0.500000 Be\n0.000000 0.649169 0.649169 Be\n0.500000 0.710812 0.210812 Be\n0.710812 0.500000 0.210812 Be\n0.000000 0.000000 0.500000 Be\n0.500000 0.289188 0.789188 Be\n0.000000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 W\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Be",
"W"
],
"chemical_system": "Be-W",
"density": 4.444905200504028,
"density_atomic": 0.11917755063713623,
"volume": 109.08094628980523,
"volume_molar": 5.053083175316976,
"formula_full": "Be12 W1",
"formula_reduced": "Be12W",
"formula_anonymous": "AB12",
"energy": -59.18454540999999,
"energy_per_atom": -4.552657339230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.18454540999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038083,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.148000Z",
"spacegroup": 139
},
{
"id": "mp-1080172",
"created_at": "2022-09-04T14:47:58.478059Z",
"structure_string": "Ti2 N4\n1.0\n-2.174056 2.174056 2.661905\n2.174056 -2.174056 2.661905\n2.174056 2.174056 -2.661905\nTi N\n2 4\ndirect\n0.250000 0.250000 0.000000 Ti\n0.750000 0.750000 0.000000 Ti\n0.112517 0.387483 0.500000 N\n0.887483 0.612517 0.500000 N\n0.612517 0.112517 0.725035 N\n0.387483 0.887483 0.274965 N\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ti",
"N"
],
"chemical_system": "N-Ti",
"density": 5.007427939726197,
"density_atomic": 0.11922223357682234,
"volume": 50.32618346420951,
"volume_molar": 5.051189345584234,
"formula_full": "Ti2 N4",
"formula_reduced": "TiN2",
"formula_anonymous": "AB2",
"energy": -55.069671850000006,
"energy_per_atom": -9.178278641666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.62567185,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.231000Z",
"spacegroup": 140
},
{
"id": "mp-33112",
"created_at": "2022-09-04T14:41:15.969217Z",
"structure_string": "Sc4 H10\n1.0\n3.360491 0.000000 0.000000\n0.000000 5.774352 0.000000\n0.000000 0.000000 6.050179\nSc H\n4 10\ndirect\n0.500000 0.910763 0.000000 Sc\n0.000000 0.423226 0.000000 Sc\n0.000000 0.089237 0.500000 Sc\n0.500000 0.576774 0.500000 Sc\n0.500000 0.244471 0.500000 H\n0.500000 0.894193 0.659843 H\n0.500000 0.894193 0.340157 H\n0.000000 0.105807 0.840157 H\n0.000000 0.105807 0.159843 H\n0.000000 0.439032 0.658095 H\n0.000000 0.439032 0.341905 H\n0.000000 0.755529 0.000000 H\n0.500000 0.560968 0.841905 H\n0.500000 0.560968 0.158095 H\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Sc",
"H"
],
"chemical_system": "H-Sc",
"density": 2.6860050060531013,
"density_atomic": 0.11924874595877405,
"volume": 117.40165389110251,
"volume_molar": 5.050066322778722,
"formula_full": "Sc4 H10",
"formula_reduced": "Sc2H5",
"formula_anonymous": "A2B5",
"energy": -67.76718523000001,
"energy_per_atom": -4.840513230714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.97718523,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0240615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.639000Z",
"spacegroup": 59
}
]
}