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=-updated_at&page=12113",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=12111",
"results": [
{
"id": "mp-17637",
"created_at": "2022-09-04T14:39:41.862719Z",
"structure_string": "U4 S4 O24\n1.0\n6.018579 0.000000 0.000000\n0.000000 6.826819 0.000000\n0.000000 2.974630 12.619828\nU S O\n4 4 24\ndirect\n0.253473 0.321784 0.839291 U\n0.753473 0.678216 0.660709 U\n0.746527 0.678216 0.160709 U\n0.246527 0.321784 0.339291 U\n0.958231 0.214846 0.606147 S\n0.458231 0.785154 0.893853 S\n0.041769 0.785154 0.393853 S\n0.541769 0.214846 0.106147 S\n0.996677 0.246613 0.906091 O\n0.496677 0.753387 0.593909 O\n0.003323 0.753387 0.093909 O\n0.503323 0.246613 0.406091 O\n0.014223 0.590167 0.731018 O\n0.514223 0.409833 0.768982 O\n0.985777 0.409833 0.268982 O\n0.485777 0.590167 0.231018 O\n0.207044 0.620212 0.400837 O\n0.707044 0.379788 0.099163 O\n0.792956 0.379788 0.599163 O\n0.292956 0.620212 0.900837 O\n0.054839 0.225410 0.500129 O\n0.554839 0.774590 0.999871 O\n0.945161 0.774590 0.499871 O\n0.445161 0.225410 0.000129 O\n0.155012 0.980407 0.356612 O\n0.655012 0.019593 0.143388 O\n0.844988 0.019593 0.643388 O\n0.344988 0.980407 0.856612 O\n0.361216 0.235376 0.181016 O\n0.861216 0.764624 0.318984 O\n0.638784 0.764624 0.818984 O\n0.138784 0.235376 0.681016 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"U",
"S",
"O"
],
"chemical_system": "O-S-U",
"density": 4.689553909889594,
"density_atomic": 0.06171406996644741,
"volume": 518.5203312210278,
"volume_molar": 9.758132567296412,
"formula_full": "U4 S4 O24",
"formula_reduced": "USO6",
"formula_anonymous": "ABC6",
"energy": -268.03417727,
"energy_per_atom": -8.3760680396875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.54617727,
"band_gap": 1.9501,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.794000Z",
"spacegroup": 14
},
{
"id": "mp-764125",
"created_at": "2022-09-04T14:39:31.040721Z",
"structure_string": "Li8 Mn4 P6 O24\n1.0\n8.583165 0.000000 0.000000\n-4.199469 -7.622948 0.000000\n-4.209203 2.264310 -7.475506\nLi Mn P O\n8 4 6 24\ndirect\n0.931611 0.105000 0.643870 Li\n0.559141 0.270938 0.171561 Li\n0.435573 0.777789 0.443745 Li\n0.353269 0.580050 0.133251 Li\n0.646731 0.419950 0.866749 Li\n0.564427 0.222211 0.556255 Li\n0.440859 0.729062 0.828439 Li\n0.068389 0.895000 0.356130 Li\n0.795739 0.643757 0.456768 Mn\n0.204261 0.356243 0.543232 Mn\n0.779500 0.137492 0.934879 Mn\n0.220500 0.862508 0.065121 Mn\n0.292042 0.247471 0.255628 P\n0.302227 0.067933 0.751125 P\n0.002112 0.459766 0.743159 P\n0.997888 0.540234 0.256841 P\n0.697773 0.932067 0.248875 P\n0.707958 0.752529 0.744372 P\n0.376086 0.119886 0.268876 O\n0.879358 0.258499 0.743240 O\n0.358384 0.062167 0.942667 O\n0.450370 0.429206 0.243576 O\n0.867116 0.119115 0.392420 O\n0.819887 0.486822 0.613793 O\n0.226647 0.205972 0.713062 O\n0.505728 0.155283 0.744831 O\n0.931356 0.827424 0.895776 O\n0.146095 0.599879 0.928803 O\n0.688338 0.734038 0.557824 O\n0.152295 0.488405 0.679134 O\n0.847705 0.511595 0.320866 O\n0.311662 0.265962 0.442176 O\n0.853905 0.400121 0.071197 O\n0.068644 0.172576 0.104224 O\n0.494272 0.844717 0.255169 O\n0.773353 0.794028 0.286938 O\n0.180113 0.513178 0.386207 O\n0.132884 0.880885 0.607580 O\n0.549630 0.570794 0.756424 O\n0.641616 0.937833 0.057333 O\n0.120642 0.741501 0.256760 O\n0.623914 0.880114 0.731124 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8691316628957972,
"density_atomic": 0.08586937016023004,
"volume": 489.11503510074755,
"volume_molar": 7.013141879069149,
"formula_full": "Li8 Mn4 P6 O24",
"formula_reduced": "Li4Mn2(PO4)3",
"formula_anonymous": "A2B3C4D12",
"energy": -311.65864429000004,
"energy_per_atom": -7.420443911666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.49864429,
"band_gap": 0.4877999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9991798,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.791000Z",
"spacegroup": 2
},
{
"id": "mp-625664",
"created_at": "2022-09-04T14:39:06.175402Z",
"structure_string": "H16 N8 O12\n1.0\n6.455763 0.000000 0.000000\n0.000000 7.609836 0.000000\n0.000000 0.000000 8.151477\nH N O\n16 8 12\ndirect\n0.252043 0.762882 0.459228 H\n0.252043 0.737118 0.959228 H\n0.752043 0.237118 0.540772 H\n0.752043 0.262882 0.040772 H\n0.940266 0.683701 0.754118 H\n0.584783 0.014135 0.358320 H\n0.551429 0.889608 0.207619 H\n0.440266 0.316299 0.245882 H\n0.084783 0.985865 0.641680 H\n0.051429 0.110392 0.792381 H\n0.084783 0.514135 0.141680 H\n0.051429 0.389608 0.292381 H\n0.440266 0.183701 0.745882 H\n0.584783 0.485865 0.858320 H\n0.551429 0.610392 0.707619 H\n0.940266 0.816299 0.254118 H\n0.233317 0.254777 0.955235 N\n0.233317 0.245223 0.455235 N\n0.733317 0.745223 0.044765 N\n0.733317 0.754777 0.544765 N\n0.139597 0.583464 0.602763 N\n0.139597 0.916536 0.102763 N\n0.639597 0.416536 0.397237 N\n0.639597 0.083464 0.897237 N\n0.191731 0.758806 0.570720 O\n0.191731 0.741194 0.070720 O\n0.691731 0.241194 0.429280 O\n0.691731 0.258806 0.929280 O\n0.040386 0.584550 0.750463 O\n0.514590 0.906397 0.323504 O\n0.540386 0.415450 0.249537 O\n0.014590 0.093603 0.676496 O\n0.014590 0.406397 0.176496 O\n0.540386 0.084550 0.749537 O\n0.514590 0.593603 0.823504 O\n0.040386 0.915450 0.250463 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"H",
"N",
"O"
],
"chemical_system": "H-N-O",
"density": 1.3276243716875462,
"density_atomic": 0.08989661054864163,
"volume": 400.4600371503547,
"volume_molar": 6.698963090206293,
"formula_full": "H16 N8 O12",
"formula_reduced": "H4N2O3",
"formula_anonymous": "A2B3C4",
"energy": -181.66554657,
"energy_per_atom": -5.0462651825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.42154657,
"band_gap": 0.7247,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0015958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.790000Z",
"spacegroup": 33
},
{
"id": "mp-758885",
"created_at": "2022-09-04T14:39:28.925977Z",
"structure_string": "Li9 Cr4 B8 O24\n1.0\n6.038878 0.000000 0.000000\n0.097196 8.943362 0.000000\n0.165951 3.902249 8.616601\nLi Cr B O\n9 4 8 24\ndirect\n0.251372 0.146367 0.086087 Li\n0.219282 0.127538 0.573840 Li\n0.428928 0.302280 0.673207 Li\n0.761573 0.383228 0.486302 Li\n0.255019 0.603747 0.011076 Li\n0.774454 0.378893 0.997449 Li\n0.547589 0.705508 0.340852 Li\n0.792150 0.868331 0.426666 Li\n0.919171 0.724531 0.837060 Li\n0.533349 0.230358 0.282229 Cr\n0.967261 0.230075 0.780496 Cr\n0.046008 0.761336 0.223543 Cr\n0.465751 0.761656 0.720992 Cr\n0.716253 0.051532 0.080207 B\n0.784072 0.053254 0.576754 B\n0.336863 0.451165 0.313399 B\n0.841348 0.543852 0.189592 B\n0.153818 0.455853 0.803091 B\n0.673777 0.547320 0.687531 B\n0.223022 0.941025 0.424759 B\n0.277342 0.946104 0.918332 B\n0.598909 0.176476 0.098414 O\n0.287551 0.089692 0.308098 O\n0.728081 0.084689 0.422148 O\n0.901520 0.173405 0.598661 O\n0.242427 0.101353 0.797688 O\n0.768502 0.400998 0.190438 O\n0.779024 0.086249 0.926168 O\n0.334185 0.415048 0.184870 O\n0.431421 0.321916 0.442476 O\n0.963635 0.662858 0.071462 O\n0.714465 0.395999 0.685176 O\n0.818763 0.585599 0.316786 O\n0.156466 0.421492 0.672201 O\n0.282971 0.602432 0.307565 O\n0.061457 0.321412 0.929713 O\n0.592236 0.680637 0.560371 O\n0.685985 0.572801 0.822455 O\n0.203494 0.931021 0.067149 O\n0.214112 0.596825 0.811414 O\n0.762710 0.902371 0.198243 O\n0.103768 0.831724 0.388252 O\n0.265221 0.919279 0.573757 O\n0.734143 0.903671 0.687438 O\n0.372298 0.819681 0.897789 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Li",
"Cr",
"B",
"O"
],
"chemical_system": "B-Cr-Li-O",
"density": 2.6438174801436847,
"density_atomic": 0.09669843934158356,
"volume": 465.3642841229237,
"volume_molar": 6.2277538303663995,
"formula_full": "Li9 Cr4 B8 O24",
"formula_reduced": "Li9Cr4(BO3)8",
"formula_anonymous": "A4B8C9D24",
"energy": -340.55458993,
"energy_per_atom": -7.567879776222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.07058993,
"band_gap": 0.4782,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.3692728,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.787000Z",
"spacegroup": 1
},
{
"id": "mp-21417",
"created_at": "2022-09-04T14:39:28.625669Z",
"structure_string": "Eu1 Ge2 Ru2\n1.0\n-2.151080 2.151080 5.113269\n2.151080 -2.151080 5.113269\n2.151080 2.151080 -5.113269\nEu Ge Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.634669 0.634669 0.000000 Ge\n0.365331 0.365331 0.000000 Ge\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Eu",
"Ge",
"Ru"
],
"chemical_system": "Eu-Ge-Ru",
"density": 8.762175837944744,
"density_atomic": 0.052832145481442494,
"volume": 94.63935175141184,
"volume_molar": 11.398629953643093,
"formula_full": "Eu1 Ge2 Ru2",
"formula_reduced": "Eu(GeRu)2",
"formula_anonymous": "AB2C2",
"energy": -40.84285912,
"energy_per_atom": -8.168571824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.84285912,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9083086,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.786000Z",
"spacegroup": 139
},
{
"id": "mp-1120754",
"created_at": "2022-09-04T14:39:40.916662Z",
"structure_string": "Li8 H4 Cl4 O4\n1.0\n0.000000 5.557751 0.000000\n0.000000 0.000000 5.844023\n9.530792 0.000000 0.000000\nLi H Cl O\n8 4 4 4\ndirect\n0.000051 0.569916 0.876939 Li\n0.499949 0.930084 0.376939 Li\n0.500051 0.430084 0.123061 Li\n0.999949 0.069916 0.623061 Li\n0.999949 0.430084 0.123061 Li\n0.500051 0.069916 0.623061 Li\n0.499949 0.569916 0.876939 Li\n0.000051 0.930084 0.376939 Li\n0.250000 0.744393 0.554378 H\n0.250000 0.755607 0.054378 H\n0.750000 0.255607 0.445622 H\n0.750000 0.244393 0.945622 H\n0.250000 0.401853 0.692021 Cl\n0.250000 0.098147 0.192021 Cl\n0.750000 0.598147 0.307979 Cl\n0.750000 0.901853 0.807979 Cl\n0.250000 0.902744 0.520848 O\n0.250000 0.597256 0.020848 O\n0.750000 0.097256 0.479152 O\n0.750000 0.402744 0.979152 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-Li-O",
"density": 1.423507897487896,
"density_atomic": 0.06460855115003675,
"volume": 309.5565469895021,
"volume_molar": 9.32096549575168,
"formula_full": "Li8 H4 Cl4 O4",
"formula_reduced": "Li2HClO",
"formula_anonymous": "ABCD2",
"energy": -94.68172055,
"energy_per_atom": -4.7340860275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.47772055,
"band_gap": 4.969200000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007259,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.785000Z",
"spacegroup": 62
},
{
"id": "mp-1175206",
"created_at": "2022-09-04T14:39:32.202498Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n-5.937139 0.000000 0.000000\n-0.342020 -5.963854 0.000000\n1.631230 1.416627 6.144493\nLi Mn Co O\n7 4 1 12\ndirect\n0.165556 0.172866 0.676304 Li\n0.835030 0.338958 0.329027 Li\n0.499280 0.502876 0.003704 Li\n0.165811 0.662697 0.668997 Li\n0.836473 0.822888 0.321221 Li\n0.501530 0.001106 0.003842 Li\n0.000138 0.500239 0.004105 Li\n0.001879 0.999255 0.000356 Mn\n0.671345 0.668553 0.665541 Mn\n0.670067 0.172042 0.667919 Mn\n0.326765 0.333764 0.332819 Mn\n0.324317 0.824416 0.326080 Co\n0.920550 0.942942 0.683705 O\n0.574810 0.098012 0.352440 O\n0.231279 0.229737 0.016562 O\n0.880573 0.404567 0.662929 O\n0.577668 0.604236 0.342772 O\n0.245620 0.765556 0.011845 O\n0.420556 0.396320 0.662393 O\n0.103450 0.578217 0.343293 O\n0.768362 0.767762 0.979616 O\n0.444771 0.926318 0.649749 O\n0.079946 0.054654 0.312455 O\n0.754225 0.232019 0.982325 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9632185421731845,
"density_atomic": 0.11031154522630264,
"volume": 217.5656224447253,
"volume_molar": 5.459211678746463,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -166.05597809,
"energy_per_atom": -6.918999087083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.50197809,
"band_gap": 0.8239000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000112,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.785000Z",
"spacegroup": 1
},
{
"id": "mp-1212844",
"created_at": "2022-09-04T14:39:07.872404Z",
"structure_string": "Er3 Co6 Sn5\n1.0\n-4.313058 0.000000 0.000000\n-2.156529 -4.799573 6.145578\n-2.156529 4.799573 6.145578\nEr Co Sn\n3 6 5\ndirect\n0.000000 0.000000 0.000000 Er\n0.682932 0.317068 0.317068 Er\n0.317068 0.682932 0.682932 Er\n0.500000 0.304224 0.695776 Co\n0.500000 0.695776 0.304224 Co\n0.892009 0.834677 0.381305 Co\n0.107991 0.165323 0.618695 Co\n0.892009 0.381305 0.834677 Co\n0.107991 0.618695 0.165323 Co\n0.676789 0.980930 0.665492 Sn\n0.323211 0.019070 0.334508 Sn\n0.676789 0.665492 0.980930 Sn\n0.323211 0.334508 0.019070 Sn\n0.000000 0.500000 0.500000 Sn\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Er",
"Co",
"Sn"
],
"chemical_system": "Co-Er-Sn",
"density": 9.45615807031946,
"density_atomic": 0.055023397745058676,
"volume": 254.43721350808906,
"volume_molar": 10.944690816627757,
"formula_full": "Er3 Co6 Sn5",
"formula_reduced": "Er3Co6Sn5",
"formula_anonymous": "A3B5C6",
"energy": -81.1036091,
"energy_per_atom": -5.793114935714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.1036091,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6427881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.784000Z",
"spacegroup": 71
},
{
"id": "mp-1224792",
"created_at": "2022-09-04T14:39:46.247996Z",
"structure_string": "Ga1 Ag1 Se2\n1.0\n4.037716 0.000000 0.000000\n0.000000 4.037716 0.000000\n0.000000 0.000000 6.336919\nGa Ag Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.271954 Se\n0.500000 0.000000 0.728046 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ga",
"Ag",
"Se"
],
"chemical_system": "Ag-Ga-Se",
"density": 5.392702054428986,
"density_atomic": 0.03871776663161814,
"volume": 103.31174414211884,
"volume_molar": 15.553946634623626,
"formula_full": "Ga1 Ag1 Se2",
"formula_reduced": "GaAgSe2",
"formula_anonymous": "ABC2",
"energy": -15.48092452,
"energy_per_atom": -3.87023113,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.53692452,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003706,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.784000Z",
"spacegroup": 115
},
{
"id": "mp-1207610",
"created_at": "2022-09-04T14:39:05.981496Z",
"structure_string": "Yb4 Be4 Si2 O14\n1.0\n7.291737 0.000000 0.000000\n0.000000 7.291737 0.000000\n0.000000 0.000000 4.938551\nYb Be Si O\n4 4 2 14\ndirect\n0.165177 0.334823 0.507878 Yb\n0.834823 0.665177 0.507878 Yb\n0.665177 0.165177 0.492122 Yb\n0.334823 0.834823 0.492122 Yb\n0.636662 0.863338 0.946571 Be\n0.363338 0.136662 0.946571 Be\n0.136662 0.636662 0.053429 Be\n0.863338 0.363338 0.053429 Be\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.193668 O\n0.500000 0.000000 0.806332 O\n0.624046 0.875954 0.272183 O\n0.375954 0.124046 0.272183 O\n0.124046 0.624046 0.727817 O\n0.875954 0.375954 0.727817 O\n0.079212 0.835139 0.194213 O\n0.920788 0.164861 0.194213 O\n0.164861 0.079212 0.805787 O\n0.420788 0.335139 0.805787 O\n0.835139 0.920788 0.805787 O\n0.579212 0.664861 0.805787 O\n0.335139 0.579212 0.194213 O\n0.664861 0.420788 0.194213 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Yb",
"Be",
"Si",
"O"
],
"chemical_system": "Be-O-Si-Yb",
"density": 6.376877155682153,
"density_atomic": 0.0914007388849932,
"volume": 262.57993417535147,
"volume_molar": 6.588722184814587,
"formula_full": "Yb4 Be4 Si2 O14",
"formula_reduced": "Yb2Be2SiO7",
"formula_anonymous": "AB2C2D7",
"energy": -174.92772201,
"energy_per_atom": -7.28865508375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.30972201,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997188,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.781000Z",
"spacegroup": 113
},
{
"id": "mp-626275",
"created_at": "2022-09-04T14:39:39.632822Z",
"structure_string": "Ca2 H32 O20\n1.0\n6.164854 0.000000 0.000000\n-0.012402 6.233793 0.000000\n-0.001972 -1.370280 11.335121\nCa H O\n2 32 20\ndirect\n0.992809 0.983745 0.516026 Ca\n0.009236 0.978310 0.016347 Ca\n0.385758 0.931091 0.365881 H\n0.363560 0.689790 0.398023 H\n0.726975 0.083250 0.296883 H\n0.638348 0.269424 0.396046 H\n0.040800 0.318894 0.353722 H\n0.290454 0.347379 0.394191 H\n0.862239 0.678876 0.304929 H\n0.708159 0.603254 0.404175 H\n0.273795 0.080379 0.797124 H\n0.361535 0.266437 0.896614 H\n0.617407 0.931404 0.867297 H\n0.636894 0.689542 0.899246 H\n0.135574 0.666623 0.804906 H\n0.291468 0.599052 0.905258 H\n0.959556 0.319675 0.856590 H\n0.709221 0.346785 0.894847 H\n0.729449 0.189628 0.716147 H\n0.613086 0.287127 0.606835 H\n0.373362 0.745554 0.611506 H\n0.444210 0.990258 0.630854 H\n0.814987 0.747033 0.725273 H\n0.718939 0.625893 0.607796 H\n0.264112 0.389191 0.602249 H\n0.020337 0.452257 0.630582 H\n0.559384 0.984989 0.131915 H\n0.629071 0.740402 0.113112 H\n0.272910 0.184648 0.216242 H\n0.389946 0.282276 0.107245 H\n0.738513 0.382980 0.103777 H\n0.982183 0.447032 0.131782 H\n0.187530 0.744484 0.225488 H\n0.283465 0.620928 0.108662 H\n0.490493 0.489017 0.436603 O\n0.509684 0.487776 0.937482 O\n0.493971 0.506821 0.568098 O\n0.507348 0.503193 0.068945 O\n0.279889 0.815191 0.368798 O\n0.722262 0.128972 0.381869 O\n0.176546 0.239156 0.357369 O\n0.856529 0.668560 0.388947 O\n0.277582 0.125781 0.882140 O\n0.721742 0.814602 0.870178 O\n0.142769 0.662626 0.889457 O\n0.823045 0.239726 0.857534 O\n0.675743 0.150264 0.633313 O\n0.313012 0.896090 0.633652 O\n0.858139 0.698458 0.642022 O\n0.120217 0.326638 0.624103 O\n0.690113 0.890974 0.135258 O\n0.327881 0.144921 0.133786 O\n0.882933 0.320459 0.124132 O\n0.144196 0.693771 0.142362 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ca",
"H",
"O"
],
"chemical_system": "Ca-H-O",
"density": 1.6482820194244983,
"density_atomic": 0.12396309950668828,
"volume": 435.61350284797044,
"volume_molar": 4.8580107983465535,
"formula_full": "Ca2 H32 O20",
"formula_reduced": "Ca(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -285.43860169,
"energy_per_atom": -5.285900031296296,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.69860169,
"band_gap": 3.6908,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.781000Z",
"spacegroup": 1
},
{
"id": "mp-1214750",
"created_at": "2022-09-04T14:39:37.657836Z",
"structure_string": "Ba1 In2 Pt2\n1.0\n-2.312247 2.312247 5.880340\n2.312247 -2.312247 5.880340\n2.312248 2.312247 -5.880340\nBa In Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 In\n0.383554 0.383554 0.000000 Pt\n0.616446 0.616446 0.000000 Pt\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"In",
"Pt"
],
"chemical_system": "Ba-In-Pt",
"density": 9.997447993724416,
"density_atomic": 0.0397593276987694,
"volume": 125.7566535803058,
"volume_molar": 15.14648538734319,
"formula_full": "Ba1 In2 Pt2",
"formula_reduced": "Ba(InPt)2",
"formula_anonymous": "AB2C2",
"energy": -22.890461970000004,
"energy_per_atom": -4.5780923940000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.890461970000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001233,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.780000Z",
"spacegroup": 139
}
]
}