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=-created_at&page=55",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=53",
"results": [
{
"id": "mp-1078884",
"created_at": "2022-09-04T14:48:29.484339Z",
"structure_string": "Hf3 Si3 Ru3\n1.0\n3.332832 -5.772634 0.000000\n3.332832 5.772634 0.000000\n0.000000 0.000000 3.698923\nHf Si Ru\n3 3 3\ndirect\n0.000000 0.413429 0.500000 Hf\n0.586571 0.586571 0.500000 Hf\n0.413429 0.000000 0.500000 Hf\n0.333333 0.666667 0.000000 Si\n0.666667 0.333333 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.000000 0.754123 0.000000 Ru\n0.245877 0.245877 0.000000 Ru\n0.754123 0.000000 0.000000 Ru\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Hf",
"Si",
"Ru"
],
"chemical_system": "Hf-Ru-Si",
"density": 10.767829922301697,
"density_atomic": 0.06323387225971112,
"volume": 142.328781685797,
"volume_molar": 9.523599527901995,
"formula_full": "Hf3 Si3 Ru3",
"formula_reduced": "HfSiRu",
"formula_anonymous": "ABC",
"energy": -82.46666283,
"energy_per_atom": -9.162962536666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.46666283,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.24e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:18.180000Z",
"spacegroup": 189
},
{
"id": "mp-1101585",
"created_at": "2022-09-04T14:48:29.480691Z",
"structure_string": "Li3 Bi3 P6 O24\n1.0\n8.672309 0.006914 0.003528\n4.339712 7.514930 0.002273\n0.001809 0.005075 7.527837\nLi Bi P O\n3 3 6 24\ndirect\n0.997306 0.002058 0.494776 Li\n0.666572 0.665675 0.484255 Li\n0.332593 0.332983 0.514606 Li\n0.667109 0.666857 0.063225 Bi\n0.999635 0.000028 0.999805 Bi\n0.333779 0.333531 0.936945 Bi\n0.320046 0.038072 0.247844 P\n0.038350 0.641719 0.248514 P\n0.641744 0.320361 0.248255 P\n0.962319 0.358081 0.752773 P\n0.358387 0.679889 0.752396 P\n0.679871 0.961888 0.751695 P\n0.886210 0.592153 0.248452 O\n0.592543 0.521938 0.248269 O\n0.954905 0.847463 0.236836 O\n0.849161 0.439606 0.590794 O\n0.421442 0.727818 0.930174 O\n0.272466 0.149130 0.070010 O\n0.847568 0.197250 0.237952 O\n0.114158 0.407980 0.752203 O\n0.197779 0.954754 0.234799 O\n0.710786 0.848163 0.589866 O\n0.802577 0.044871 0.762048 O\n0.439457 0.711515 0.590191 O\n0.152579 0.801601 0.765615 O\n0.728259 0.851791 0.930321 O\n0.045673 0.152438 0.765080 O\n0.478033 0.114014 0.751624 O\n0.558641 0.289679 0.409483 O\n0.288293 0.150463 0.410093 O\n0.521945 0.885932 0.248269 O\n0.851647 0.420667 0.930959 O\n0.408530 0.478078 0.751862 O\n0.151109 0.559922 0.410207 O\n0.149184 0.579200 0.070428 O\n0.580234 0.272182 0.069520 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Li-O-P",
"density": 4.1230744928735215,
"density_atomic": 0.07341294832542701,
"volume": 490.37670902983183,
"volume_molar": 8.203104353342251,
"formula_full": "Li3 Bi3 P6 O24",
"formula_reduced": "LiBi(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -247.98925008,
"energy_per_atom": -6.88859028,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.50125008000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0304322,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.037000Z",
"spacegroup": 143
},
{
"id": "mp-753627",
"created_at": "2022-09-04T14:48:29.476830Z",
"structure_string": "Li2 Ti2 P4 O14\n1.0\n6.401094 0.000000 0.000000\n1.089859 6.430701 0.000000\n2.691503 0.414247 6.269810\nLi Ti P O\n2 2 4 14\ndirect\n0.691883 0.082258 0.843176 Li\n0.308117 0.917742 0.156824 Li\n0.907032 0.348735 0.219516 Ti\n0.092968 0.651265 0.780484 Ti\n0.218371 0.134651 0.767269 P\n0.351287 0.395873 0.347423 P\n0.648713 0.604127 0.652577 P\n0.781629 0.865349 0.232731 P\n0.933168 0.018846 0.245318 O\n0.389732 0.044065 0.864149 O\n0.364040 0.216804 0.528275 O\n0.208192 0.323902 0.240730 O\n0.062160 0.332466 0.879780 O\n0.601969 0.395863 0.194421 O\n0.753480 0.396185 0.548994 O\n0.246520 0.603815 0.451006 O\n0.398031 0.604137 0.805579 O\n0.937840 0.667534 0.120220 O\n0.791808 0.676098 0.759270 O\n0.635960 0.783196 0.471725 O\n0.610268 0.955935 0.135851 O\n0.066832 0.981154 0.754682 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.943579754685466,
"density_atomic": 0.08524242154699356,
"volume": 258.08745928072386,
"volume_molar": 7.064722764451307,
"formula_full": "Li2 Ti2 P4 O14",
"formula_reduced": "LiTiP2O7",
"formula_anonymous": "ABC2D7",
"energy": -172.88667623,
"energy_per_atom": -7.858485283181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.26867623,
"band_gap": 0.1019000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0003575,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.244000Z",
"spacegroup": 2
},
{
"id": "mp-1077369",
"created_at": "2022-09-04T14:48:29.470460Z",
"structure_string": "Rb2 C4\n1.0\n4.615185 0.000000 0.000000\n0.000000 4.615185 0.000000\n0.000000 0.000000 7.830635\nRb C\n2 4\ndirect\n0.000000 0.500000 0.261513 Rb\n0.500000 0.000000 0.738487 Rb\n0.000000 0.500000 0.651991 C\n0.500000 0.000000 0.348009 C\n0.000000 0.500000 0.813308 C\n0.500000 0.000000 0.186692 C\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Rb",
"C"
],
"chemical_system": "C-Rb",
"density": 2.1800937286676847,
"density_atomic": 0.03597294886226337,
"volume": 166.79199759167278,
"volume_molar": 16.74074811897724,
"formula_full": "Rb2 C4",
"formula_reduced": "RbC2",
"formula_anonymous": "AB2",
"energy": -31.06390629,
"energy_per_atom": -5.177317715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.06390629,
"band_gap": 0.0369999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9999911,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:50.359000Z",
"spacegroup": 129
},
{
"id": "mp-1212553",
"created_at": "2022-09-04T14:48:29.470328Z",
"structure_string": "H14 C4 S2 Br2 N8\n1.0\n5.485624 0.206218 0.337215\n-1.692221 7.257729 -0.540977\n0.670352 0.209402 10.506982\nH C S Br N\n14 4 2 2 8\ndirect\n0.946784 0.080332 0.311296 H\n0.053216 0.919668 0.688704 H\n0.287296 0.520318 0.610717 H\n0.712704 0.479682 0.389283 H\n0.248340 0.934760 0.276924 H\n0.751660 0.065240 0.723076 H\n0.148985 0.466351 0.119179 H\n0.851015 0.533649 0.880821 H\n0.564873 0.055817 0.871645 H\n0.435127 0.944183 0.128355 H\n0.701253 0.254521 0.432460 H\n0.298747 0.745479 0.567540 H\n0.039238 0.394850 0.778977 H\n0.960762 0.605150 0.221023 H\n0.223074 0.141995 0.161487 C\n0.776926 0.858005 0.838513 C\n0.057776 0.655458 0.728013 C\n0.942224 0.344542 0.271987 C\n0.332538 0.251450 0.025609 S\n0.667462 0.748550 0.974391 S\n0.255908 0.197712 0.622476 Br\n0.744092 0.802288 0.377524 Br\n0.026743 0.486127 0.198978 N\n0.973257 0.513873 0.801022 N\n0.236347 0.645421 0.631057 N\n0.763653 0.354579 0.368943 N\n0.033857 0.186430 0.251921 N\n0.966143 0.813570 0.748079 N\n0.689864 0.002432 0.807438 N\n0.310136 0.997568 0.192562 N\n",
"nsites": 30,
"nelements": 5,
"elements": [
"H",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-S",
"density": 1.5712556167954335,
"density_atomic": 0.0712979632189245,
"volume": 420.76938310121534,
"volume_molar": 8.44644150844628,
"formula_full": "H14 C4 S2 Br2 N8",
"formula_reduced": "H7C2SBrN4",
"formula_anonymous": "ABC2D4E7",
"energy": -175.63911944,
"energy_per_atom": -5.854637314666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.67711944,
"band_gap": 3.2492,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007884,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:46.926000Z",
"spacegroup": 2
},
{
"id": "mp-1044088",
"created_at": "2022-09-04T14:48:29.470075Z",
"structure_string": "Bi12 O28\n1.0\n6.909348 0.000000 0.000000\n0.000000 7.939153 0.000000\n0.000000 0.000000 12.081792\nBi O\n12 28\ndirect\n0.241855 0.755314 0.037146 Bi\n0.741855 0.744686 0.962854 Bi\n0.758145 0.244686 0.537146 Bi\n0.258145 0.255314 0.462854 Bi\n0.243111 0.734486 0.750000 Bi\n0.743111 0.765514 0.250000 Bi\n0.756889 0.265514 0.250000 Bi\n0.256889 0.234485 0.750000 Bi\n0.741855 0.744686 0.537146 Bi\n0.241855 0.755314 0.462854 Bi\n0.258145 0.255314 0.037146 Bi\n0.758145 0.244686 0.962854 Bi\n0.561770 0.215462 0.108350 O\n0.061770 0.284538 0.891650 O\n0.438230 0.784538 0.608350 O\n0.938230 0.715462 0.391650 O\n0.438230 0.784538 0.891650 O\n0.938230 0.715462 0.108350 O\n0.561770 0.215462 0.391650 O\n0.061770 0.284538 0.608350 O\n0.949337 0.298841 0.107050 O\n0.449337 0.201159 0.892950 O\n0.050663 0.701159 0.607050 O\n0.550663 0.798841 0.392950 O\n0.050663 0.701159 0.892950 O\n0.550663 0.798841 0.107050 O\n0.949337 0.298841 0.392950 O\n0.449337 0.201159 0.607050 O\n0.152220 0.987430 0.750000 O\n0.652220 0.512570 0.250000 O\n0.847780 0.012570 0.250000 O\n0.347780 0.487430 0.750000 O\n0.316568 0.506991 0.416620 O\n0.816568 0.993009 0.583380 O\n0.683432 0.493009 0.916620 O\n0.183432 0.006991 0.083380 O\n0.683432 0.493009 0.583380 O\n0.183432 0.006991 0.416620 O\n0.316568 0.506991 0.083380 O\n0.816568 0.993009 0.916620 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Bi",
"O"
],
"chemical_system": "Bi-O",
"density": 7.405832896372782,
"density_atomic": 0.06035557586425885,
"volume": 662.7390995317644,
"volume_molar": 9.97777036133984,
"formula_full": "Bi12 O28",
"formula_reduced": "Bi3O7",
"formula_anonymous": "A3B7",
"energy": -232.07071888,
"energy_per_atom": -5.8017679719999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.83471888000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.011224,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:40.342000Z",
"spacegroup": 62
},
{
"id": "mp-755160",
"created_at": "2022-09-04T14:48:29.468937Z",
"structure_string": "Na2 Mn2 O4\n1.0\n-3.150845 3.159657 0.242856\n0.347010 3.163652 4.362790\n3.162796 3.171910 -0.246961\nNa Mn O\n2 2 4\ndirect\n0.374953 0.750731 0.621287 Na\n0.627636 0.246267 0.375750 Na\n0.124751 0.249256 0.872303 Mn\n0.876225 0.748719 0.122727 Mn\n0.907451 0.685828 0.658877 O\n0.661052 0.185926 0.906239 O\n0.346435 0.812080 0.090989 O\n0.095018 0.312197 0.346222 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 4.159388156333072,
"density_atomic": 0.09114597452358046,
"volume": 87.77129260854315,
"volume_molar": 6.60713848469743,
"formula_full": "Na2 Mn2 O4",
"formula_reduced": "NaMnO2",
"formula_anonymous": "ABC2",
"energy": -56.099484360000005,
"energy_per_atom": -7.012435545000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.01548436,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:54.986000Z",
"spacegroup": 141
},
{
"id": "mp-1218001",
"created_at": "2022-09-04T14:48:29.468391Z",
"structure_string": "Ta2 O5\n1.0\n-2.651726 2.651726 4.793525\n2.651726 -2.651726 4.793525\n2.651726 2.651726 -4.793525\nTa O\n2 5\ndirect\n0.198089 0.198089 0.000000 Ta\n0.801911 0.801911 0.000000 Ta\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Ta",
"O"
],
"chemical_system": "O-Ta",
"density": 5.442440650614254,
"density_atomic": 0.05191893295805521,
"volume": 134.82557520308112,
"volume_molar": 11.599122741727431,
"formula_full": "Ta2 O5",
"formula_reduced": "Ta2O5",
"formula_anonymous": "A2B5",
"energy": -71.03381925000001,
"energy_per_atom": -10.147688464285716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.59881925,
"band_gap": 1.6696,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:21.312000Z",
"spacegroup": 139
},
{
"id": "mp-826679",
"created_at": "2022-09-04T14:48:29.466925Z",
"structure_string": "Li20 Mn4 Cr12 O32\n1.0\n8.682046 0.000000 0.000000\n0.000000 8.682046 0.000000\n0.000000 0.000000 8.395280\nLi Mn Cr O\n20 4 12 32\ndirect\n0.950949 0.801934 0.056815 Li\n0.147192 0.852808 0.250000 Li\n0.389397 0.866756 0.483039 Li\n0.633244 0.889397 0.733039 Li\n0.198066 0.049051 0.443185 Li\n0.801934 0.950949 0.943185 Li\n0.366756 0.110603 0.233039 Li\n0.610603 0.133244 0.983039 Li\n0.852808 0.147192 0.750000 Li\n0.049051 0.198066 0.556815 Li\n0.549051 0.301934 0.193185 Li\n0.866756 0.389397 0.516961 Li\n0.110603 0.366756 0.766961 Li\n0.352808 0.352808 0.000000 Li\n0.301934 0.549051 0.806815 Li\n0.698066 0.450949 0.306815 Li\n0.647192 0.647192 0.500000 Li\n0.889397 0.633244 0.266961 Li\n0.133244 0.610603 0.016961 Li\n0.450949 0.698066 0.693185 Li\n0.880625 0.880625 0.500000 Mn\n0.119375 0.119375 0.000000 Mn\n0.619375 0.380625 0.750000 Mn\n0.380625 0.619375 0.250000 Mn\n0.129070 0.870930 0.750000 Cr\n0.626123 0.878808 0.247286 Cr\n0.373877 0.121192 0.747286 Cr\n0.870930 0.129070 0.250000 Cr\n0.873877 0.378808 0.002714 Cr\n0.370930 0.370930 0.500000 Cr\n0.629070 0.629070 0.000000 Cr\n0.126123 0.621192 0.502714 Cr\n0.378808 0.873877 0.997286 Cr\n0.621192 0.126123 0.497286 Cr\n0.121192 0.373877 0.252714 Cr\n0.878808 0.626123 0.752714 Cr\n0.386055 0.877606 0.240287 O\n0.893186 0.862507 0.759675 O\n0.612737 0.866383 0.004728 O\n0.133245 0.854085 0.506015 O\n0.366383 0.887263 0.754728 O\n0.862507 0.893186 0.240325 O\n0.622394 0.886055 0.490287 O\n0.145915 0.866755 0.993985 O\n0.854085 0.133245 0.493985 O\n0.377606 0.113945 0.990287 O\n0.137493 0.106814 0.740325 O\n0.633617 0.112737 0.254728 O\n0.866755 0.145915 0.006015 O\n0.387263 0.133617 0.504728 O\n0.106814 0.137493 0.259675 O\n0.613945 0.122394 0.740287 O\n0.113945 0.377606 0.009713 O\n0.606814 0.362507 0.490325 O\n0.366755 0.354085 0.743985 O\n0.887263 0.366383 0.245272 O\n0.637493 0.393186 0.009675 O\n0.133617 0.387263 0.495272 O\n0.877606 0.386055 0.759713 O\n0.354085 0.366755 0.256015 O\n0.645915 0.633245 0.756015 O\n0.122394 0.613945 0.259713 O\n0.866383 0.612737 0.995272 O\n0.362507 0.606814 0.509675 O\n0.112737 0.633617 0.745272 O\n0.633245 0.645915 0.243985 O\n0.393186 0.637493 0.990325 O\n0.886055 0.622394 0.509713 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.9216376402098643,
"density_atomic": 0.1074557258994354,
"volume": 632.8187672720127,
"volume_molar": 5.604299547179031,
"formula_full": "Li20 Mn4 Cr12 O32",
"formula_reduced": "Li5MnCr3O8",
"formula_anonymous": "AB3C5D8",
"energy": -501.9083443100001,
"energy_per_atom": -7.381005063382354,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.26434431,
"band_gap": 0.2468000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.9847423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:49.736000Z",
"spacegroup": 92
},
{
"id": "mp-1186945",
"created_at": "2022-09-04T14:48:29.461958Z",
"structure_string": "Sc2 Cu1 Ni1\n1.0\n0.000000 3.202860 3.202860\n3.202860 0.000000 3.202860\n3.202860 3.202860 0.000000\nSc Cu Ni\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Cu",
"Ni"
],
"chemical_system": "Cu-Ni-Sc",
"density": 5.361061342789364,
"density_atomic": 0.06087179782743877,
"volume": 65.71187549510731,
"volume_molar": 9.893154095878273,
"formula_full": "Sc2 Cu1 Ni1",
"formula_reduced": "Sc2CuNi",
"formula_anonymous": "ABC2",
"energy": -24.10574555,
"energy_per_atom": -6.0264363875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.10574555,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:40.113000Z",
"spacegroup": 225
},
{
"id": "mp-707170",
"created_at": "2022-09-04T14:48:29.446332Z",
"structure_string": "Cu2 H12 S2 O14\n1.0\n6.897100 2.776161 0.000000\n-6.897100 2.776161 0.000000\n0.000000 1.206305 7.126964\nCu H S O\n2 12 2 14\ndirect\n0.870320 0.148282 0.998833 Cu\n0.148282 0.870320 0.498833 Cu\n0.979494 0.166263 0.640480 H\n0.166263 0.979494 0.140480 H\n0.153680 0.464548 0.676372 H\n0.464548 0.153680 0.176372 H\n0.431203 0.260165 0.704309 H\n0.260165 0.431203 0.204309 H\n0.432099 0.352323 0.499137 H\n0.352323 0.432099 0.999137 H\n0.389411 0.764877 0.985191 H\n0.764877 0.389411 0.485191 H\n0.522261 0.916500 0.776285 H\n0.916500 0.522261 0.276285 H\n0.835608 0.622112 0.922957 S\n0.622112 0.835608 0.422957 S\n0.003907 0.673152 0.754129 O\n0.673152 0.003907 0.254129 O\n0.456651 0.816024 0.571118 O\n0.816024 0.456651 0.071118 O\n0.569146 0.472451 0.876784 O\n0.472451 0.569146 0.376784 O\n0.871369 0.957726 0.486435 O\n0.957726 0.871369 0.986435 O\n0.056997 0.285945 0.738137 O\n0.285945 0.056997 0.238137 O\n0.423060 0.224477 0.572506 O\n0.224477 0.423060 0.072506 O\n0.529814 0.943335 0.911626 O\n0.943335 0.529814 0.411626 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-O-S",
"density": 2.5998319889850023,
"density_atomic": 0.1099196969327833,
"volume": 272.926516694685,
"volume_molar": 5.47867300223961,
"formula_full": "Cu2 H12 S2 O14",
"formula_reduced": "CuH6SO7",
"formula_anonymous": "ABC6D7",
"energy": -167.76521094999998,
"energy_per_atom": -5.592173698333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.14721095,
"band_gap": 0.3167000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0090627,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:51.018000Z",
"spacegroup": 9
},
{
"id": "mp-728819",
"created_at": "2022-09-04T14:48:29.445023Z",
"structure_string": "K2 V2 H8 O14\n1.0\n-6.576393 0.000000 0.000000\n-0.726832 -7.687903 0.000000\n3.115217 1.858483 6.849397\nK V H O\n2 2 8 14\ndirect\n0.977248 0.008351 0.986515 K\n0.792149 0.598666 0.423810 K\n0.468549 0.778525 0.901787 V\n0.295383 0.952015 0.549225 V\n0.362641 0.303013 0.638843 H\n0.529552 0.196212 0.513584 H\n0.350395 0.497185 0.055694 H\n0.426651 0.298969 0.062175 H\n0.619883 0.093550 0.305482 H\n0.834056 0.130705 0.516713 H\n0.702454 0.432324 0.832370 H\n0.945253 0.444716 0.964047 H\n0.524878 0.029402 0.946220 O\n0.433957 0.995617 0.079671 O\n0.277804 0.572490 0.741659 O\n0.243149 0.656984 0.922297 O\n0.483314 0.752413 0.635501 O\n0.604718 0.896337 0.624487 O\n0.104441 0.893261 0.656113 O\n0.090445 0.082580 0.653012 O\n0.710255 0.702763 0.023224 O\n0.170137 0.871998 0.314660 O\n0.384744 0.193521 0.548482 O\n0.416762 0.417698 0.144722 O\n0.690252 0.179226 0.437811 O\n0.832129 0.356381 0.865296 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"K",
"V",
"H",
"O"
],
"chemical_system": "H-K-O-V",
"density": 1.9762428316610612,
"density_atomic": 0.07508018866263783,
"volume": 346.2964127171724,
"volume_molar": 8.020945161791794,
"formula_full": "K2 V2 H8 O14",
"formula_reduced": "KVH4O7",
"formula_anonymous": "ABC4D7",
"energy": -155.6957047,
"energy_per_atom": -5.988296334615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.6777047,
"band_gap": 2.7133,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:51.970000Z",
"spacegroup": 1
}
]
}