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=157",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=155",
"results": [
{
"id": "mp-628810",
"created_at": "2022-09-04T14:47:33.201049Z",
"structure_string": "K8 Eu4 Ge4 Se20\n1.0\n10.065730 0.000000 0.000000\n0.000000 9.012191 0.000000\n0.000000 0.256079 11.907657\nK Eu Ge Se\n8 4 4 20\ndirect\n0.800116 0.460697 0.056788 K\n0.055792 0.125740 0.199868 K\n0.699884 0.960697 0.056788 K\n0.555792 0.374260 0.800132 K\n0.300116 0.039303 0.943212 K\n0.199884 0.539303 0.943212 K\n0.944208 0.874260 0.800132 K\n0.444208 0.625740 0.199868 K\n0.272165 0.105977 0.517282 Eu\n0.727835 0.894023 0.482718 Eu\n0.772165 0.394023 0.482718 Eu\n0.227835 0.605977 0.517282 Eu\n0.521234 0.207714 0.252923 Ge\n0.478766 0.792286 0.747077 Ge\n0.978766 0.707714 0.252923 Ge\n0.021234 0.292286 0.747077 Ge\n0.433791 0.837265 0.413910 Se\n0.754256 0.641245 0.291439 Se\n0.535251 0.637466 0.590926 Se\n0.745744 0.141245 0.291439 Se\n0.867326 0.500752 0.751591 Se\n0.464749 0.362534 0.409074 Se\n0.254256 0.858755 0.708561 Se\n0.987032 0.193523 0.930255 Se\n0.566209 0.162735 0.586090 Se\n0.512968 0.693523 0.930255 Se\n0.964749 0.137466 0.590926 Se\n0.035251 0.862534 0.409074 Se\n0.367326 0.999248 0.248409 Se\n0.487032 0.306477 0.069745 Se\n0.132674 0.499248 0.248409 Se\n0.245744 0.358755 0.708561 Se\n0.012968 0.806477 0.069745 Se\n0.066209 0.337265 0.413910 Se\n0.933791 0.662735 0.586090 Se\n0.632674 0.000752 0.751591 Se\n",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"Eu",
"Ge",
"Se"
],
"chemical_system": "Eu-Ge-K-Se",
"density": 4.289571920223925,
"density_atomic": 0.03332732988101384,
"volume": 1080.1945468937415,
"volume_molar": 18.0696766932737,
"formula_full": "K8 Eu4 Ge4 Se20",
"formula_reduced": "K2EuGeSe5",
"formula_anonymous": "ABC2D5",
"energy": -184.79647619,
"energy_per_atom": -5.133235449722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.35647619,
"band_gap": 0.2239,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.996331,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.288000Z",
"spacegroup": 14
},
{
"id": "mp-1562",
"created_at": "2022-09-04T14:47:33.468452Z",
"structure_string": "Th2 Be26\n1.0\n0.000000 5.169580 5.169580\n5.169580 0.000000 5.169580\n5.169580 5.169580 0.000000\nTh Be\n2 26\ndirect\n0.750000 0.750000 0.750000 Th\n0.250000 0.250000 0.250000 Th\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.437805 0.787887 0.562195 Be\n0.287887 0.937805 0.062195 Be\n0.937805 0.287887 0.712113 Be\n0.712113 0.937805 0.287887 Be\n0.287887 0.062195 0.712113 Be\n0.937805 0.062195 0.287887 Be\n0.712113 0.287887 0.062195 Be\n0.562195 0.437805 0.787887 Be\n0.787887 0.562195 0.437805 Be\n0.437805 0.212113 0.787887 Be\n0.437805 0.562195 0.212113 Be\n0.787887 0.212113 0.562195 Be\n0.212113 0.437805 0.562195 Be\n0.212113 0.787887 0.437805 Be\n0.562195 0.787887 0.212113 Be\n0.062195 0.287887 0.937805 Be\n0.062195 0.712113 0.287887 Be\n0.287887 0.712113 0.937805 Be\n0.062195 0.937805 0.712113 Be\n0.712113 0.062195 0.937805 Be\n0.937805 0.712113 0.062195 Be\n0.787887 0.437805 0.212113 Be\n0.562195 0.212113 0.437805 Be\n0.212113 0.562195 0.787887 Be\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Th",
"Be"
],
"chemical_system": "Be-Th",
"density": 4.197136620361269,
"density_atomic": 0.10133564922483314,
"volume": 276.3094746437798,
"volume_molar": 5.942766248666047,
"formula_full": "Th2 Be26",
"formula_reduced": "ThBe13",
"formula_anonymous": "AB13",
"energy": -116.44955721,
"energy_per_atom": -4.1589127575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.44955721,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0215388,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.063000Z",
"spacegroup": 226
},
{
"id": "mp-1105081",
"created_at": "2022-09-04T14:47:33.640063Z",
"structure_string": "Tm10 Ir4\n1.0\n0.000000 6.444629 0.000000\n0.000176 0.000000 7.165519\n7.646712 -3.222314 -0.934374\nTm Ir\n10 4\ndirect\n0.969763 0.919154 0.181458 Tm\n0.788304 0.580846 0.818542 Tm\n0.030237 0.080846 0.818542 Tm\n0.211696 0.419154 0.181458 Tm\n0.654048 0.818712 0.443104 Tm\n0.210944 0.681288 0.556896 Tm\n0.345952 0.181288 0.556896 Tm\n0.789056 0.318712 0.443104 Tm\n0.426681 0.750000 0.000000 Tm\n0.573319 0.250000 0.000000 Tm\n0.828110 0.573149 0.218259 Ir\n0.609851 0.926851 0.781741 Ir\n0.171891 0.426851 0.781741 Ir\n0.390149 0.073149 0.218259 Ir\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Tm",
"Ir"
],
"chemical_system": "Ir-Tm",
"density": 11.559697942579769,
"density_atomic": 0.039646643485964396,
"volume": 353.11942623733694,
"volume_molar": 15.189534927797714,
"formula_full": "Tm10 Ir4",
"formula_reduced": "Tm5Ir2",
"formula_anonymous": "A2B5",
"energy": -90.1398172,
"energy_per_atom": -6.438558371428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.1398172,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0365154,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.550000Z",
"spacegroup": 15
},
{
"id": "mp-1093898",
"created_at": "2022-09-04T14:47:38.516960Z",
"structure_string": "Mn2 Be1 Cr1\n1.0\n-4.798721 5.125782 6.790542\n4.798721 -5.125782 6.790542\n4.798721 5.125782 -6.790542\nMn Be Cr\n2 1 1\ndirect\n0.224920 0.000000 0.224920 Mn\n0.775080 0.000000 0.775080 Mn\n0.000000 0.000000 0.000000 Be\n0.500000 0.000000 0.500000 Cr\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Be",
"Cr"
],
"chemical_system": "Be-Cr-Mn",
"density": 0.4247186979490389,
"density_atomic": 0.005987009235313637,
"volume": 668.1132169308329,
"volume_molar": 100.58679589934728,
"formula_full": "Mn2 Be1 Cr1",
"formula_reduced": "Mn2BeCr",
"formula_anonymous": "ABC2",
"energy": -19.86586781,
"energy_per_atom": -4.9664669525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.86586781,
"band_gap": 0.1625999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9993166,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.805000Z",
"spacegroup": 71
},
{
"id": "mp-1304744",
"created_at": "2022-09-04T14:47:32.661138Z",
"structure_string": "Ba4 V4 O10\n1.0\n0.001554 4.031221 0.002070\n0.005965 0.004400 8.099261\n8.308430 0.005435 4.055729\nBa V O\n4 4 10\ndirect\n0.004085 0.999745 0.999315 Ba\n0.996950 0.500607 0.999324 Ba\n0.999841 0.749324 0.498869 Ba\n0.001676 0.249498 0.500579 Ba\n0.511559 0.619385 0.260902 V\n0.512355 0.379385 0.739598 V\n0.488227 0.119967 0.260362 V\n0.490698 0.879770 0.737947 V\n0.505579 0.000101 0.500449 O\n0.493388 0.500001 0.500216 O\n0.499922 0.884306 0.231378 O\n0.498918 0.384452 0.230963 O\n0.497932 0.615906 0.769318 O\n0.500793 0.116128 0.770083 O\n0.007474 0.135666 0.228297 O\n0.991870 0.635638 0.228644 O\n0.006955 0.865227 0.772323 O\n0.991786 0.364895 0.771436 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"V",
"O"
],
"chemical_system": "Ba-O-V",
"density": 5.5912331393509564,
"density_atomic": 0.06637856917317392,
"volume": 271.1718589932258,
"volume_molar": 9.072417250044875,
"formula_full": "Ba4 V4 O10",
"formula_reduced": "Ba2V2O5",
"formula_anonymous": "A2B2C5",
"energy": -141.72102145000002,
"energy_per_atom": -7.873390080555557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.05102145,
"band_gap": 0.0212000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0022321,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.979000Z",
"spacegroup": 67
},
{
"id": "mp-555277",
"created_at": "2022-09-04T14:47:32.885954Z",
"structure_string": "Rh28 Pb12 O60\n1.0\n5.280001 -9.145229 0.000000\n5.280001 9.145229 0.000000\n0.000000 0.000000 13.494652\nRh Pb O\n28 12 60\ndirect\n0.666667 0.333333 0.647583 Rh\n0.831236 0.662471 0.500000 Rh\n0.666667 0.333333 0.852417 Rh\n0.666667 0.333333 0.147583 Rh\n0.337529 0.168764 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.337529 0.168764 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.168764 0.831236 0.500000 Rh\n0.333333 0.666667 0.852417 Rh\n0.662471 0.831236 0.500000 Rh\n0.831236 0.168764 0.500000 Rh\n0.168764 0.831236 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n0.333333 0.666667 0.352417 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n0.662471 0.831236 0.000000 Rh\n0.168764 0.337529 0.500000 Rh\n0.500000 0.000000 0.000000 Rh\n0.333333 0.666667 0.647583 Rh\n0.500000 0.000000 0.500000 Rh\n0.333333 0.666667 0.147583 Rh\n0.666667 0.333333 0.352417 Rh\n0.168764 0.337529 0.000000 Rh\n0.831236 0.662471 0.000000 Rh\n0.831236 0.168764 0.000000 Rh\n0.731737 0.000000 0.250000 Pb\n0.602636 0.602636 0.250000 Pb\n0.000000 0.731737 0.250000 Pb\n0.397364 0.397364 0.750000 Pb\n0.397364 0.000000 0.250000 Pb\n0.000000 0.397364 0.250000 Pb\n0.268263 0.000000 0.750000 Pb\n0.602636 0.000000 0.750000 Pb\n0.000000 0.602636 0.750000 Pb\n0.000000 0.268263 0.750000 Pb\n0.731737 0.731737 0.750000 Pb\n0.268263 0.268263 0.250000 Pb\n0.000000 0.333831 0.922942 O\n0.506751 0.665703 0.081223 O\n0.821806 0.343457 0.750000 O\n0.334297 0.493249 0.918777 O\n0.841049 0.506751 0.918777 O\n0.158951 0.665703 0.581223 O\n0.506751 0.841049 0.581223 O\n0.000000 0.830877 0.574661 O\n0.666169 0.666169 0.577058 O\n0.493249 0.334297 0.581223 O\n0.666169 0.000000 0.077058 O\n0.169123 0.000000 0.074661 O\n0.493249 0.334297 0.918777 O\n0.665703 0.506751 0.081223 O\n0.830877 0.830877 0.074661 O\n0.656543 0.178194 0.250000 O\n0.000000 0.666169 0.422942 O\n0.666169 0.666169 0.922942 O\n0.000000 0.830877 0.925339 O\n0.506751 0.841049 0.918777 O\n0.158951 0.665703 0.918777 O\n0.000000 0.169123 0.425339 O\n0.000000 0.666169 0.077058 O\n0.841049 0.506751 0.581223 O\n0.334297 0.493249 0.581223 O\n0.841049 0.334297 0.081223 O\n0.665703 0.506751 0.418777 O\n0.000000 0.333831 0.577058 O\n0.169123 0.169123 0.574661 O\n0.478349 0.656543 0.750000 O\n0.333831 0.333831 0.077058 O\n0.665703 0.158951 0.581223 O\n0.830877 0.000000 0.925339 O\n0.656543 0.478349 0.750000 O\n0.158951 0.493249 0.418777 O\n0.521651 0.343457 0.250000 O\n0.343457 0.821806 0.750000 O\n0.821806 0.478349 0.250000 O\n0.665703 0.158951 0.918777 O\n0.478349 0.821806 0.250000 O\n0.493249 0.158951 0.081223 O\n0.521651 0.178194 0.750000 O\n0.493249 0.158951 0.418777 O\n0.343457 0.521651 0.250000 O\n0.333831 0.000000 0.922942 O\n0.333831 0.000000 0.577058 O\n0.334297 0.841049 0.418777 O\n0.178194 0.656543 0.250000 O\n0.333831 0.333831 0.422942 O\n0.178194 0.521651 0.750000 O\n0.334297 0.841049 0.081223 O\n0.158951 0.493249 0.081223 O\n0.841049 0.334297 0.418777 O\n0.830877 0.000000 0.574661 O\n0.506751 0.665703 0.418777 O\n0.000000 0.169123 0.074661 O\n0.666169 0.000000 0.422942 O\n0.169123 0.000000 0.425339 O\n0.830877 0.830877 0.425339 O\n0.169123 0.169123 0.925339 O\n",
"nsites": 100,
"nelements": 3,
"elements": [
"Rh",
"Pb",
"O"
],
"chemical_system": "O-Pb-Rh",
"density": 8.062615311030326,
"density_atomic": 0.07673256664335405,
"volume": 1303.2276173530183,
"volume_molar": 7.8482201540192955,
"formula_full": "Rh28 Pb12 O60",
"formula_reduced": "Rh7(PbO5)3",
"formula_anonymous": "A3B7C15",
"energy": -674.2688778500001,
"energy_per_atom": -6.742688778500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -633.04887785,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018724,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.126000Z",
"spacegroup": 193
},
{
"id": "mp-863648",
"created_at": "2022-09-04T14:47:32.934803Z",
"structure_string": "Ca2 Hg6\n1.0\n3.378380 -5.851526 0.000000\n3.378380 5.851526 0.000000\n0.000000 0.000000 5.210899\nCa Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Ca\n0.666667 0.333333 0.250000 Ca\n0.163444 0.326889 0.250000 Hg\n0.673111 0.836556 0.250000 Hg\n0.163444 0.836556 0.250000 Hg\n0.836556 0.673111 0.750000 Hg\n0.326889 0.163444 0.750000 Hg\n0.836556 0.163444 0.750000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ca",
"Hg"
],
"chemical_system": "Ca-Hg",
"density": 10.346441289806645,
"density_atomic": 0.03883020642508743,
"volume": 206.025173093887,
"volume_molar": 15.508907405934403,
"formula_full": "Ca2 Hg6",
"formula_reduced": "CaHg3",
"formula_anonymous": "AB3",
"energy": -9.01359242,
"energy_per_atom": -1.1266990525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.01359242,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0106177,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.981000Z",
"spacegroup": 194
},
{
"id": "mp-849682",
"created_at": "2022-09-04T14:47:32.939011Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.435882 0.000000 0.000000\n1.891777 9.999378 0.000000\n1.233157 1.715531 10.100622\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.207697 0.191540 0.365662 Li\n0.125465 0.475416 0.300946 Li\n0.458370 0.143611 0.966174 Li\n0.542427 0.855924 0.034198 Li\n0.875935 0.524903 0.698639 Li\n0.790521 0.808855 0.633703 Li\n0.168036 0.832356 0.332559 Mn\n0.333563 0.666432 0.667674 Mn\n0.667105 0.333486 0.333090 Mn\n0.500259 0.499965 0.000334 V\n0.829805 0.168318 0.666141 V\n0.999215 0.000178 0.000301 V\n0.060805 0.303754 0.070819 P\n0.271173 0.363244 0.595422 P\n0.605460 0.028823 0.262675 P\n0.391053 0.970531 0.738069 P\n0.731423 0.637903 0.404241 P\n0.938790 0.696118 0.928977 P\n0.174149 0.766207 0.105425 H\n0.163838 0.897119 0.563256 H\n0.496968 0.564480 0.230269 H\n0.503034 0.435990 0.770557 H\n0.836488 0.102208 0.436357 H\n0.825856 0.233320 0.894379 H\n0.108336 0.148438 0.074640 O\n0.014167 0.336365 0.213614 O\n0.023070 0.318839 0.665298 O\n0.166863 0.036293 0.654815 O\n0.164405 0.630303 0.011379 O\n0.310302 0.347935 0.000915 O\n0.195576 0.854216 0.127247 O\n0.336592 0.003906 0.881901 O\n0.320053 0.329370 0.452982 O\n0.224622 0.518792 0.591125 O\n0.142264 0.808443 0.542323 O\n0.551471 0.184530 0.257175 O\n0.473788 0.476640 0.207502 O\n0.497034 0.297872 0.678107 O\n0.350198 0.984089 0.327268 O\n0.640064 0.015131 0.670533 O\n0.512063 0.700339 0.318980 O\n0.526816 0.523706 0.792587 O\n0.441026 0.814845 0.744048 O\n0.860204 0.190152 0.458475 O\n0.783453 0.481842 0.408753 O\n0.681951 0.671105 0.546207 O\n0.662682 0.996100 0.118787 O\n0.805839 0.145901 0.871361 O\n0.689268 0.652090 0.999306 O\n0.835185 0.369641 0.988779 O\n0.823468 0.965750 0.348223 O\n0.986194 0.681824 0.336128 O\n0.984573 0.663198 0.786763 O\n0.891041 0.851666 0.924916 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.1187653609811505,
"density_atomic": 0.0983564022649104,
"volume": 549.0237417850839,
"volume_molar": 6.122774543725313,
"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -397.24084626,
"energy_per_atom": -7.356311967777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.52684626,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.281000Z",
"spacegroup": 1
},
{
"id": "mp-697806",
"created_at": "2022-09-04T14:47:33.182077Z",
"structure_string": "Ni6 P8 O32\n1.0\n3.185716 9.416508 0.000000\n-3.185716 9.416508 0.000000\n0.000000 0.278344 10.646668\nNi P O\n6 8 32\ndirect\n0.365615 0.327196 0.251561 Ni\n0.672804 0.634385 0.248439 Ni\n0.327196 0.365615 0.751561 Ni\n0.634385 0.672804 0.748439 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.183749 0.219211 0.754222 P\n0.816251 0.780789 0.245778 P\n0.247079 0.585296 0.493698 P\n0.585296 0.247079 0.993698 P\n0.219211 0.183749 0.254222 P\n0.752921 0.414704 0.506302 P\n0.780789 0.816251 0.745778 P\n0.414704 0.752921 0.006302 P\n0.034337 0.668663 0.492896 O\n0.788502 0.692459 0.356117 O\n0.525397 0.634112 0.878875 O\n0.985939 0.320445 0.224837 O\n0.775635 0.195260 0.964189 O\n0.634112 0.525397 0.378875 O\n0.668663 0.034337 0.992896 O\n0.588598 0.586257 0.612514 O\n0.014061 0.679555 0.775163 O\n0.761583 0.725729 0.637619 O\n0.725729 0.761583 0.137619 O\n0.965663 0.331337 0.507104 O\n0.052986 0.640606 0.218572 O\n0.195260 0.775635 0.464189 O\n0.586257 0.588598 0.112514 O\n0.474603 0.365888 0.121125 O\n0.692459 0.788502 0.856117 O\n0.640606 0.052986 0.718572 O\n0.359394 0.947014 0.281428 O\n0.274271 0.238417 0.862381 O\n0.320445 0.985939 0.724837 O\n0.411402 0.413743 0.387486 O\n0.679555 0.014061 0.275163 O\n0.238417 0.274271 0.362381 O\n0.365888 0.474603 0.621125 O\n0.413743 0.411402 0.887486 O\n0.211498 0.307541 0.643883 O\n0.947014 0.359394 0.781428 O\n0.331337 0.965663 0.007104 O\n0.224365 0.804740 0.035811 O\n0.804740 0.224365 0.535811 O\n0.307541 0.211498 0.143883 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 2.890589413482496,
"density_atomic": 0.07201404207397748,
"volume": 638.7643114483955,
"volume_molar": 8.362453469579819,
"formula_full": "Ni6 P8 O32",
"formula_reduced": "Ni3(PO4)4",
"formula_anonymous": "A3B4C16",
"energy": -313.65369709000004,
"energy_per_atom": -6.818558632391305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.42369709,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5337038,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.634000Z",
"spacegroup": 15
},
{
"id": "mp-680237",
"created_at": "2022-09-04T14:47:33.234857Z",
"structure_string": "K20 Th6 P20 S72\n1.0\n4.584277 16.634716 0.000000\n-4.584277 16.634716 0.000000\n0.000000 17.238293 22.430727\nK Th P S\n20 6 20 72\ndirect\n0.289310 0.696564 0.073329 K\n0.459699 0.731244 0.626926 K\n0.696564 0.289310 0.573329 K\n0.135215 0.742575 0.663477 K\n0.864785 0.257425 0.336523 K\n0.540301 0.268756 0.373074 K\n0.710690 0.303436 0.926671 K\n0.268756 0.540301 0.873074 K\n0.257425 0.864785 0.836523 K\n0.532111 0.893878 0.263658 K\n0.805457 0.751842 0.399351 K\n0.467889 0.106122 0.736342 K\n0.731244 0.459699 0.126926 K\n0.893878 0.532111 0.763658 K\n0.303436 0.710690 0.426671 K\n0.106122 0.467889 0.236342 K\n0.742575 0.135215 0.163477 K\n0.751842 0.805457 0.899351 K\n0.194543 0.248158 0.600649 K\n0.248158 0.194543 0.100649 K\n0.885093 0.777210 0.055432 Th\n0.222790 0.114907 0.444568 Th\n0.215409 0.784591 0.250000 Th\n0.777210 0.885093 0.555432 Th\n0.784591 0.215409 0.750000 Th\n0.114907 0.222790 0.944568 Th\n0.866493 0.977542 0.899804 P\n0.863156 0.487452 0.391118 P\n0.570561 0.821711 0.651754 P\n0.022458 0.133507 0.600196 P\n0.821711 0.570561 0.151754 P\n0.136844 0.512548 0.608882 P\n0.293327 0.512799 0.246419 P\n0.429439 0.178289 0.348246 P\n0.706673 0.487201 0.753581 P\n0.723408 0.470917 0.970406 P\n0.512548 0.136844 0.108882 P\n0.133507 0.022458 0.100196 P\n0.178289 0.429439 0.848246 P\n0.470917 0.723408 0.470406 P\n0.512799 0.293327 0.746419 P\n0.977542 0.866493 0.399804 P\n0.529083 0.276592 0.529594 P\n0.276592 0.529083 0.029594 P\n0.487452 0.863156 0.891118 P\n0.487201 0.706673 0.253581 P\n0.575443 0.752071 0.162348 S\n0.794322 0.503225 0.986557 S\n0.451615 0.471689 0.239065 S\n0.024468 0.917389 0.820303 S\n0.210005 0.327418 0.670885 S\n0.913854 0.255224 0.755608 S\n0.205678 0.496775 0.013443 S\n0.328888 0.902645 0.409165 S\n0.921566 0.364176 0.191173 S\n0.635824 0.078434 0.308827 S\n0.834587 0.863197 0.442130 S\n0.247929 0.424557 0.337652 S\n0.744776 0.086146 0.744392 S\n0.902645 0.328888 0.909165 S\n0.503225 0.794322 0.486557 S\n0.338792 0.795168 0.123528 S\n0.062854 0.567359 0.547194 S\n0.097355 0.671112 0.090835 S\n0.567359 0.062854 0.047194 S\n0.146547 0.369580 0.823170 S\n0.346982 0.606102 0.961313 S\n0.548385 0.528311 0.760935 S\n0.358253 0.426780 0.188871 S\n0.672582 0.789995 0.829115 S\n0.528311 0.548385 0.260935 S\n0.513191 0.689969 0.936223 S\n0.392646 0.121677 0.439203 S\n0.671112 0.097355 0.590835 S\n0.364176 0.921566 0.691173 S\n0.082611 0.975532 0.679697 S\n0.795168 0.338792 0.623528 S\n0.310031 0.486809 0.563777 S\n0.393898 0.653018 0.538687 S\n0.287861 0.030826 0.863985 S\n0.975532 0.082611 0.179697 S\n0.327418 0.210005 0.170885 S\n0.432641 0.937146 0.952806 S\n0.641747 0.573220 0.811129 S\n0.204832 0.661208 0.376472 S\n0.689969 0.513191 0.436223 S\n0.496775 0.205678 0.513443 S\n0.078434 0.635824 0.808827 S\n0.369580 0.146547 0.323170 S\n0.030826 0.287861 0.363985 S\n0.917389 0.024468 0.320303 S\n0.426780 0.358253 0.688871 S\n0.937146 0.432641 0.452806 S\n0.789995 0.672582 0.329115 S\n0.878323 0.607354 0.060797 S\n0.573220 0.641747 0.311129 S\n0.712139 0.969174 0.136015 S\n0.606102 0.346982 0.461313 S\n0.086146 0.744776 0.244392 S\n0.255224 0.913854 0.255608 S\n0.946003 0.928387 0.458422 S\n0.136803 0.165413 0.057870 S\n0.471689 0.451615 0.739065 S\n0.071613 0.053997 0.041578 S\n0.853453 0.630420 0.176830 S\n0.121677 0.392646 0.939203 S\n0.752071 0.575443 0.662348 S\n0.630420 0.853453 0.676830 S\n0.928387 0.946003 0.958422 S\n0.863197 0.834587 0.942130 S\n0.607354 0.878323 0.560797 S\n0.969174 0.712139 0.636015 S\n0.486809 0.310031 0.063777 S\n0.661208 0.204832 0.876472 S\n0.053997 0.071613 0.541578 S\n0.653018 0.393898 0.038687 S\n0.424557 0.247929 0.837652 S\n0.165413 0.136803 0.557870 S\n",
"nsites": 118,
"nelements": 4,
"elements": [
"K",
"Th",
"P",
"S"
],
"chemical_system": "K-P-S-Th",
"density": 2.476621974246818,
"density_atomic": 0.034492321045946274,
"volume": 3421.05130712472,
"volume_molar": 17.459366541260216,
"formula_full": "K20 Th6 P20 S72",
"formula_reduced": "K10Th3(P5S18)2",
"formula_anonymous": "A3B10C10D36",
"energy": -615.8220704,
"energy_per_atom": -5.218831105084746,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -579.6060704,
"band_gap": 2.1956999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001894,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.497000Z",
"spacegroup": 15
},
{
"id": "mp-1245668",
"created_at": "2022-09-04T14:47:33.354159Z",
"structure_string": "Cu2 As3\n1.0\n4.057333 0.000000 0.000000\n-2.028667 3.513753 0.000000\n0.000000 0.000000 6.090212\nCu As\n2 3\ndirect\n0.333333 0.666667 0.783031 Cu\n0.666667 0.333333 0.216969 Cu\n0.000000 0.000000 0.000000 As\n0.333333 0.666667 0.350662 As\n0.666667 0.333333 0.649338 As\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Cu",
"As"
],
"chemical_system": "As-Cu",
"density": 6.729313366635031,
"density_atomic": 0.05758716660588935,
"volume": 86.82490031535356,
"volume_molar": 10.45743542344055,
"formula_full": "Cu2 As3",
"formula_reduced": "Cu2As3",
"formula_anonymous": "A2B3",
"energy": -21.30224266,
"energy_per_atom": -4.260448532,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.30224266,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.340000Z",
"spacegroup": 164
},
{
"id": "mp-30828",
"created_at": "2022-09-04T14:47:33.462220Z",
"structure_string": "Sr8 Pb4\n1.0\n5.490783 0.000000 0.000000\n0.000000 8.496139 0.000000\n0.000000 0.000000 10.268539\nSr Pb\n8 4\ndirect\n0.250000 0.980683 0.318260 Sr\n0.750000 0.019317 0.681740 Sr\n0.250000 0.480683 0.181740 Sr\n0.750000 0.519317 0.818260 Sr\n0.750000 0.657031 0.425753 Sr\n0.250000 0.342969 0.574247 Sr\n0.750000 0.157031 0.074247 Sr\n0.250000 0.842969 0.925753 Sr\n0.250000 0.250760 0.894718 Pb\n0.750000 0.749240 0.105282 Pb\n0.250000 0.750760 0.605282 Pb\n0.750000 0.249240 0.394718 Pb\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Sr",
"Pb"
],
"chemical_system": "Pb-Sr",
"density": 5.302831800138086,
"density_atomic": 0.025050517365917468,
"volume": 479.03202256120363,
"volume_molar": 24.039985570092195,
"formula_full": "Sr8 Pb4",
"formula_reduced": "Sr2Pb",
"formula_anonymous": "AB2",
"energy": -34.85146944,
"energy_per_atom": -2.90428912,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.85146944,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012033,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.475000Z",
"spacegroup": 62
}
]
}