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=is_gap_direct&page=11553",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=11551",
"results": [
{
"id": "mp-1211819",
"created_at": "2022-09-04T14:40:14.969899Z",
"structure_string": "K6 Hf8 Ag4 F46\n1.0\n11.426323 0.000000 0.000000\n0.000000 7.956289 0.000000\n0.000000 1.319623 10.230931\nK Hf Ag F\n6 8 4 46\ndirect\n0.979776 0.789147 0.636497 K\n0.020224 0.210853 0.363503 K\n0.479776 0.210853 0.863503 K\n0.520224 0.789147 0.136497 K\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.318615 0.973301 0.542059 Hf\n0.681385 0.026699 0.457941 Hf\n0.818615 0.026699 0.957941 Hf\n0.181385 0.973301 0.042059 Hf\n0.306170 0.667908 0.838053 Hf\n0.693830 0.332092 0.161947 Hf\n0.806170 0.332092 0.661947 Hf\n0.193830 0.667908 0.338053 Hf\n0.161447 0.318462 0.686696 Ag\n0.838553 0.681538 0.313304 Ag\n0.661447 0.681538 0.813304 Ag\n0.338553 0.318462 0.186696 Ag\n0.359944 0.482395 0.737537 F\n0.640056 0.517605 0.262463 F\n0.859944 0.517605 0.762463 F\n0.140056 0.482395 0.237537 F\n0.865378 0.849521 0.848450 F\n0.134622 0.150479 0.151550 F\n0.365378 0.150479 0.651550 F\n0.634622 0.849521 0.348450 F\n0.684099 0.856987 0.620862 F\n0.315901 0.143013 0.379138 F\n0.184099 0.143013 0.879138 F\n0.815901 0.856987 0.120862 F\n0.336097 0.889124 0.931289 F\n0.663903 0.110876 0.068711 F\n0.836097 0.110876 0.568711 F\n0.163903 0.889124 0.431289 F\n0.472989 0.639408 0.907277 F\n0.527011 0.360592 0.092723 F\n0.972989 0.360592 0.592723 F\n0.027011 0.639408 0.407277 F\n0.414050 0.811456 0.690183 F\n0.585950 0.188544 0.309817 F\n0.914050 0.188544 0.809817 F\n0.085950 0.811456 0.190183 F\n0.210901 0.821774 0.684701 F\n0.789099 0.178226 0.315299 F\n0.710901 0.178226 0.815299 F\n0.289099 0.821774 0.184701 F\n0.147946 0.764350 0.938821 F\n0.852054 0.235650 0.061179 F\n0.647946 0.235650 0.561179 F\n0.352054 0.764350 0.438821 F\n0.159975 0.116407 0.574320 F\n0.840025 0.883593 0.425680 F\n0.659975 0.883593 0.925680 F\n0.340025 0.116407 0.074320 F\n0.146607 0.526913 0.792329 F\n0.853393 0.473087 0.207671 F\n0.646607 0.473087 0.707671 F\n0.353393 0.526913 0.292329 F\n0.500000 0.000000 0.500000 F\n0.000000 0.000000 0.000000 F\n0.215886 0.499107 0.500042 F\n0.784114 0.500893 0.499958 F\n0.715886 0.500893 0.999958 F\n0.284114 0.499107 0.000042 F\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Hf",
"Ag",
"F"
],
"chemical_system": "Ag-F-Hf-K",
"density": 5.29867762684658,
"density_atomic": 0.06880940015698617,
"volume": 930.1054776525635,
"volume_molar": 8.751915793860583,
"formula_full": "K6 Hf8 Ag4 F46",
"formula_reduced": "K3Hf4Ag2F23",
"formula_anonymous": "A2B3C4D23",
"energy": -407.97323984,
"energy_per_atom": -6.3745818725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.72123984,
"band_gap": 0.6645,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9976487,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.003000Z",
"spacegroup": 14
},
{
"id": "mp-1213605",
"created_at": "2022-09-04T14:40:08.935059Z",
"structure_string": "Fe8 P8 O48\n1.0\n9.602573 0.000000 0.000000\n0.000000 9.603276 0.000000\n0.000000 0.000000 10.622377\nFe P O\n8 8 48\ndirect\n0.801126 0.584635 0.114260 Fe\n0.198874 0.415365 0.885740 Fe\n0.198874 0.915365 0.614260 Fe\n0.301126 0.415365 0.385740 Fe\n0.801126 0.084635 0.385740 Fe\n0.698874 0.584635 0.614260 Fe\n0.698874 0.084635 0.885740 Fe\n0.301126 0.915365 0.114260 Fe\n0.658492 0.910518 0.146057 P\n0.341508 0.089482 0.853943 P\n0.341508 0.589482 0.646057 P\n0.158492 0.089482 0.353943 P\n0.658492 0.410518 0.353943 P\n0.841508 0.910518 0.646057 P\n0.841508 0.410518 0.853943 P\n0.158492 0.589482 0.146057 P\n0.998073 0.590273 0.134790 O\n0.001927 0.409727 0.865210 O\n0.001927 0.909727 0.634790 O\n0.498073 0.409727 0.365210 O\n0.998073 0.090273 0.365210 O\n0.501927 0.590273 0.634790 O\n0.501927 0.090273 0.865210 O\n0.498073 0.909727 0.134790 O\n0.715487 0.762738 0.120109 O\n0.284513 0.237262 0.879891 O\n0.284513 0.737262 0.620109 O\n0.215487 0.237262 0.379891 O\n0.715487 0.262738 0.379891 O\n0.784513 0.762738 0.620109 O\n0.784513 0.262738 0.879891 O\n0.215487 0.737262 0.120109 O\n0.719842 0.515567 0.449707 O\n0.280158 0.484433 0.550293 O\n0.280158 0.984433 0.949707 O\n0.219842 0.484433 0.050293 O\n0.719842 0.015567 0.050293 O\n0.780158 0.515567 0.949707 O\n0.780158 0.015567 0.550293 O\n0.219842 0.984433 0.449707 O\n0.969974 0.889654 0.165869 O\n0.030026 0.110346 0.834131 O\n0.030026 0.610346 0.665869 O\n0.469974 0.110346 0.334131 O\n0.969974 0.389654 0.334131 O\n0.530026 0.889654 0.665869 O\n0.530026 0.389654 0.834131 O\n0.469974 0.610346 0.165869 O\n0.964380 0.829904 0.268354 O\n0.035620 0.170096 0.731646 O\n0.035620 0.670096 0.768354 O\n0.464380 0.170096 0.231646 O\n0.964380 0.329904 0.231646 O\n0.535620 0.829904 0.768354 O\n0.535620 0.329904 0.731646 O\n0.464380 0.670096 0.268354 O\n0.703372 0.958085 0.279421 O\n0.296628 0.041915 0.720579 O\n0.296628 0.541915 0.779421 O\n0.203372 0.041915 0.220579 O\n0.703372 0.458085 0.220579 O\n0.796628 0.958085 0.779421 O\n0.796628 0.458085 0.720579 O\n0.203372 0.541915 0.279421 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 2.4792627593674346,
"density_atomic": 0.06533580326601729,
"volume": 979.5548045750885,
"volume_molar": 9.217213930133555,
"formula_full": "Fe8 P8 O48",
"formula_reduced": "FePO6",
"formula_anonymous": "ABC6",
"energy": -440.85581087,
"energy_per_atom": -6.88837204484375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -415.07981087,
"band_gap": 1.8192,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.500000Z",
"spacegroup": 61
},
{
"id": "mp-761054",
"created_at": "2022-09-04T14:40:15.996109Z",
"structure_string": "Cr8 O2 F22\n1.0\n2.526890 4.712990 0.000000\n-2.526890 4.712990 0.000000\n0.000000 3.841546 16.703942\nCr O F\n8 2 22\ndirect\n0.615201 0.267849 0.691777 Cr\n0.147398 0.739667 0.190316 Cr\n0.732151 0.384799 0.308223 Cr\n0.260333 0.852602 0.809684 Cr\n0.881578 0.495739 0.937073 Cr\n0.371865 0.006619 0.436698 Cr\n0.504261 0.118422 0.062927 Cr\n0.993381 0.628135 0.563302 Cr\n0.471937 0.471339 0.780922 O\n0.528661 0.528063 0.219078 O\n0.774310 0.034205 0.598024 F\n0.561057 0.944050 0.750771 F\n0.194112 0.059096 0.126725 F\n0.687948 0.562847 0.623961 F\n0.969850 0.970267 0.282201 F\n0.285765 0.277013 0.969961 F\n0.965795 0.225690 0.401976 F\n0.475422 0.718570 0.904804 F\n0.281430 0.524578 0.095196 F\n0.217965 0.469190 0.656792 F\n0.055950 0.438943 0.249229 F\n0.940904 0.805888 0.873275 F\n0.779054 0.789759 0.468751 F\n0.029733 0.030150 0.717799 F\n0.722987 0.714235 0.030039 F\n0.530810 0.782035 0.343208 F\n0.735712 0.961065 0.155712 F\n0.038935 0.264288 0.844288 F\n0.305757 0.694243 0.500000 F\n0.810336 0.189664 0.000000 F\n0.437153 0.312052 0.376039 F\n0.210241 0.220946 0.531249 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Cr",
"O",
"F"
],
"chemical_system": "Cr-F-O",
"density": 3.614109431426788,
"density_atomic": 0.08043001585308689,
"volume": 397.86141604710184,
"volume_molar": 7.4874295325267815,
"formula_full": "Cr8 O2 F22",
"formula_reduced": "Cr4OF11",
"formula_anonymous": "AB4C11",
"energy": -221.32101988,
"energy_per_atom": -6.91628187125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.79101988,
"band_gap": 0.1927000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 21.9998689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.323000Z",
"spacegroup": 5
},
{
"id": "mp-1225798",
"created_at": "2022-09-04T14:40:15.033019Z",
"structure_string": "Cu2 Br1 Cl1\n1.0\n6.141661 -1.855510 0.000000\n6.141661 1.855510 0.000000\n5.581077 0.000000 3.164569\nCu Br Cl\n2 1 1\ndirect\n0.248397 0.248397 0.248397 Cu\n0.751603 0.751603 0.751603 Cu\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.500000 Cl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cu",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Cu",
"density": 5.5818195081249335,
"density_atomic": 0.055458265922249665,
"volume": 72.12630855800369,
"volume_molar": 10.858869565887272,
"formula_full": "Cu2 Br1 Cl1",
"formula_reduced": "Cu2BrCl",
"formula_anonymous": "ABC2",
"energy": -13.35000941,
"energy_per_atom": -3.3375023525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.20200941,
"band_gap": 0.2172,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.93e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.169000Z",
"spacegroup": 166
},
{
"id": "mp-556576",
"created_at": "2022-09-04T14:40:15.073668Z",
"structure_string": "Zn8 S8\n1.0\n25.210022 -1.927074 0.000000\n25.210022 1.927074 0.000000\n25.062715 0.000000 3.334539\nZn S\n8 8\ndirect\n0.541679 0.541679 0.541679 Zn\n0.000019 0.000019 0.000019 Zn\n0.458347 0.458347 0.458347 Zn\n0.833350 0.833350 0.833350 Zn\n0.625020 0.625020 0.625020 Zn\n0.916682 0.916682 0.916682 Zn\n0.750003 0.750003 0.750003 Zn\n0.375011 0.375011 0.375011 Zn\n0.656261 0.656261 0.656261 S\n0.572900 0.572900 0.572900 S\n0.489569 0.489569 0.489569 S\n0.864571 0.864571 0.864571 S\n0.781235 0.781235 0.781235 S\n0.406217 0.406217 0.406217 S\n0.031238 0.031238 0.031238 S\n0.947904 0.947904 0.947904 S\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.996597932340106,
"density_atomic": 0.04938357986333686,
"volume": 323.99433261578207,
"volume_molar": 12.194621727840618,
"formula_full": "Zn8 S8",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -59.96868633,
"energy_per_atom": -3.748042895625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.94468633,
"band_gap": 2.0892,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.301000Z",
"spacegroup": 160
},
{
"id": "mp-1110682",
"created_at": "2022-09-04T14:40:15.101371Z",
"structure_string": "Rb2 Li1 Nd1 Cl6\n1.0\n0.000000 5.325808 5.325808\n5.325808 0.000000 5.325808\n5.325808 5.325808 0.000000\nRb Li Nd Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Nd\n0.744005 0.255995 0.255995 Cl\n0.255995 0.255995 0.744005 Cl\n0.255995 0.744005 0.744005 Cl\n0.255995 0.744005 0.255995 Cl\n0.744005 0.255995 0.744005 Cl\n0.744005 0.744005 0.255995 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Nd",
"Cl"
],
"chemical_system": "Cl-Li-Nd-Rb",
"density": 2.9395693063235293,
"density_atomic": 0.033098894396108,
"volume": 302.12489518005987,
"volume_molar": 18.19438645874566,
"formula_full": "Rb2 Li1 Nd1 Cl6",
"formula_reduced": "Rb2LiNdCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.10962945,
"energy_per_atom": -4.410962945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.42562945,
"band_gap": 4.8504000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.64e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.850000Z",
"spacegroup": 225
},
{
"id": "mp-1172466",
"created_at": "2022-09-04T14:40:09.026149Z",
"structure_string": "He8 Si8 O16\n1.0\n5.194807 0.000000 0.000000\n0.000000 8.999996 0.000000\n0.000000 5.961963 8.628207\nHe Si O\n8 8 16\ndirect\n0.192935 0.377474 0.042721 He\n0.692935 0.622526 0.457279 He\n0.807065 0.622526 0.957279 He\n0.307065 0.377474 0.542721 He\n0.803268 0.869211 0.044249 He\n0.303268 0.130789 0.455751 He\n0.196732 0.130789 0.955751 He\n0.696732 0.869211 0.544249 He\n0.803717 0.374611 0.316491 Si\n0.303717 0.625389 0.183509 Si\n0.196283 0.625389 0.683509 Si\n0.696283 0.374611 0.816491 Si\n0.699645 0.124920 0.190987 Si\n0.199645 0.875080 0.309013 Si\n0.300355 0.875080 0.809013 Si\n0.800355 0.124920 0.690987 Si\n0.755554 0.240632 0.262400 O\n0.255554 0.759368 0.237600 O\n0.244446 0.759368 0.737600 O\n0.744446 0.240632 0.762400 O\n0.811473 0.258583 0.503823 O\n0.311473 0.741417 0.996177 O\n0.188527 0.741417 0.496177 O\n0.688527 0.258583 0.003823 O\n0.577843 0.524818 0.252085 O\n0.077843 0.475182 0.247915 O\n0.422157 0.475182 0.747915 O\n0.922157 0.524818 0.752085 O\n0.923931 0.975289 0.243754 O\n0.423931 0.024711 0.256246 O\n0.076069 0.024711 0.756246 O\n0.576069 0.975289 0.743754 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"He",
"Si",
"O"
],
"chemical_system": "He-O-Si",
"density": 2.1104548875752167,
"density_atomic": 0.07932638968880129,
"volume": 403.39665180196045,
"volume_molar": 7.591598185200354,
"formula_full": "He8 Si8 O16",
"formula_reduced": "HeSiO2",
"formula_anonymous": "ABC2",
"energy": -200.24340575,
"energy_per_atom": -6.2576064296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.25140575,
"band_gap": 6.518,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.466000Z",
"spacegroup": 14
},
{
"id": "mp-1036469",
"created_at": "2022-09-04T14:40:16.812957Z",
"structure_string": "Mg14 Al1 Bi1 O16\n1.0\n4.349858 0.000000 0.000000\n0.000000 8.558446 0.000000\n0.000000 0.000000 9.032171\nMg Al Bi O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.240764 Mg\n0.500000 0.000000 0.759236 Mg\n0.500000 0.500000 0.248305 Mg\n0.500000 0.500000 0.751695 Mg\n0.500000 0.252095 0.000000 Mg\n0.500000 0.261323 0.500000 Mg\n0.500000 0.747905 0.000000 Mg\n0.500000 0.738677 0.500000 Mg\n0.000000 0.251305 0.245648 Mg\n0.000000 0.251305 0.754352 Mg\n0.000000 0.748695 0.245648 Mg\n0.000000 0.748695 0.754352 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Bi\n0.000000 0.248898 0.000000 O\n0.000000 0.274860 0.500000 O\n0.000000 0.751102 0.000000 O\n0.000000 0.725140 0.500000 O\n0.500000 0.249883 0.250900 O\n0.500000 0.249883 0.749100 O\n0.500000 0.750117 0.250900 O\n0.500000 0.750117 0.749100 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.193116 O\n0.000000 0.000000 0.806884 O\n0.000000 0.500000 0.243167 O\n0.000000 0.500000 0.756833 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Al",
"Bi",
"O"
],
"chemical_system": "Al-Bi-Mg-O",
"density": 4.1098533052763875,
"density_atomic": 0.09516731851255796,
"volume": 336.2498859918743,
"volume_molar": 6.327950449928186,
"formula_full": "Mg14 Al1 Bi1 O16",
"formula_reduced": "Mg14AlBiO16",
"formula_anonymous": "ABC14D16",
"energy": -197.23176788,
"energy_per_atom": -6.16349274625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.23976788,
"band_gap": 0.1159999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0080843,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.961000Z",
"spacegroup": 47
},
{
"id": "mp-1177035",
"created_at": "2022-09-04T14:40:08.953018Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n4.915942 8.552652 0.000000\n-4.915942 8.552652 0.000000\n0.000000 0.067828 13.929240\nLi V P O\n12 6 16 58\ndirect\n0.914013 0.773621 0.939249 Li\n0.773621 0.914013 0.439249 Li\n0.908190 0.315074 0.440603 Li\n0.665266 0.664971 0.617062 Li\n0.664971 0.665266 0.117062 Li\n0.770826 0.319575 0.937338 Li\n0.315074 0.908190 0.940603 Li\n0.319575 0.770826 0.437338 Li\n0.677748 0.095819 0.060009 Li\n0.095819 0.677748 0.560009 Li\n0.224895 0.095707 0.559851 Li\n0.095707 0.224895 0.059851 Li\n0.567093 0.428477 0.748365 V\n0.428477 0.567093 0.248365 V\n0.567774 0.003084 0.252871 V\n0.433348 0.002611 0.748845 V\n0.003084 0.567774 0.752871 V\n0.002611 0.433348 0.248845 V\n0.909397 0.770811 0.157333 P\n0.770811 0.909397 0.657333 P\n0.908873 0.323010 0.659154 P\n0.666291 0.667274 0.873623 P\n0.667274 0.666291 0.373623 P\n0.769530 0.319246 0.155753 P\n0.683485 0.233381 0.342097 P\n0.323010 0.908873 0.159154 P\n0.680315 0.086223 0.841055 P\n0.319246 0.769530 0.655753 P\n0.233381 0.683485 0.842097 P\n0.334315 0.333526 0.626411 P\n0.333526 0.334315 0.126411 P\n0.086223 0.680315 0.341055 P\n0.231409 0.086778 0.342348 P\n0.086778 0.231409 0.842348 P\n0.998067 0.758312 0.431365 O\n0.920439 0.741813 0.662625 O\n0.758312 0.998067 0.931365 O\n0.741813 0.920439 0.162625 O\n0.886680 0.626856 0.174567 O\n0.814157 0.673925 0.836090 O\n0.889327 0.487293 0.674529 O\n0.996296 0.245574 0.932379 O\n0.919139 0.332321 0.156252 O\n0.673925 0.814157 0.336090 O\n0.626856 0.886680 0.674567 O\n0.817241 0.514528 0.332518 O\n0.663300 0.671820 0.981815 O\n0.671820 0.663300 0.481815 O\n0.671437 0.515565 0.836298 O\n0.487293 0.889327 0.174529 O\n0.514528 0.817241 0.832518 O\n0.743675 0.342752 0.663951 O\n0.785989 0.209287 0.245264 O\n0.769192 0.239608 0.427147 O\n0.755975 0.242874 0.065858 O\n0.627324 0.485403 0.173107 O\n0.515565 0.671437 0.336298 O\n0.666833 0.249411 0.839783 O\n0.485403 0.627324 0.673107 O\n0.332321 0.919139 0.656252 O\n0.789640 0.997030 0.749168 O\n0.764106 0.989851 0.566226 O\n0.245574 0.996296 0.432379 O\n0.661967 0.087683 0.341282 O\n0.524656 0.385397 0.323294 O\n0.342752 0.743675 0.163951 O\n0.480676 0.328050 0.671610 O\n0.385397 0.524656 0.823294 O\n0.239608 0.769192 0.927147 O\n0.242874 0.755975 0.565858 O\n0.209287 0.785989 0.745264 O\n0.249411 0.666833 0.339783 O\n0.484166 0.186005 0.167319 O\n0.520569 0.098516 0.825337 O\n0.328050 0.480676 0.171610 O\n0.328805 0.329104 0.019881 O\n0.329104 0.328805 0.519881 O\n0.186005 0.484166 0.667319 O\n0.382115 0.094472 0.322837 O\n0.332557 0.180675 0.669184 O\n0.087683 0.661967 0.841282 O\n0.997030 0.789640 0.249168 O\n0.989851 0.764106 0.066226 O\n0.098516 0.520569 0.325337 O\n0.180675 0.332557 0.169184 O\n0.094472 0.382115 0.822837 O\n0.250557 0.084885 0.842476 O\n0.243339 0.999372 0.069928 O\n0.212638 0.999422 0.250157 O\n0.084885 0.250557 0.342476 O\n0.999372 0.243339 0.569928 O\n0.999422 0.212638 0.750157 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5695607125619344,
"density_atomic": 0.07854578034890165,
"volume": 1171.2914378256155,
"volume_molar": 7.667045553878962,
"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -696.14391349,
"energy_per_atom": -7.566781668369566,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -646.09791349,
"band_gap": 1.3452,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9885535,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.128000Z",
"spacegroup": 9
},
{
"id": "mp-867113",
"created_at": "2022-09-04T14:40:15.454208Z",
"structure_string": "Ca2 As1 Au1\n1.0\n0.000000 3.638552 3.638552\n3.638552 0.000000 3.638552\n3.638552 3.638552 0.000000\nCa As Au\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"As",
"Au"
],
"chemical_system": "As-Au-Ca",
"density": 6.0677894042587095,
"density_atomic": 0.04151874693554184,
"volume": 96.34202126114329,
"volume_molar": 14.50463032843794,
"formula_full": "Ca2 As1 Au1",
"formula_reduced": "Ca2AsAu",
"formula_anonymous": "ABC2",
"energy": -15.83859019,
"energy_per_atom": -3.9596475475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.83859019,
"band_gap": 0.1981000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.420000Z",
"spacegroup": 225
},
{
"id": "mp-1200298",
"created_at": "2022-09-04T14:40:21.016673Z",
"structure_string": "Rb4 Au4 C16 S16 O48 F48\n1.0\n21.921700 0.000000 0.000000\n0.000000 9.628125 0.000000\n0.000000 9.584563 11.227788\nRb Au C S O F\n4 4 16 16 48 48\ndirect\n0.751356 0.097413 0.888445 Rb\n0.748644 0.097413 0.388445 Rb\n0.248644 0.902587 0.111555 Rb\n0.251356 0.902587 0.611555 Rb\n0.750130 0.598587 0.387145 Au\n0.749870 0.598587 0.887145 Au\n0.249870 0.401413 0.612855 Au\n0.250130 0.401413 0.112855 Au\n0.583269 0.580700 0.248700 C\n0.916731 0.580700 0.748700 C\n0.416731 0.419300 0.751300 C\n0.083269 0.419300 0.251300 C\n0.916066 0.891781 0.253106 C\n0.583934 0.891781 0.753106 C\n0.083934 0.108219 0.746894 C\n0.416066 0.108219 0.246894 C\n0.914983 0.296835 0.526352 C\n0.585017 0.296835 0.026352 C\n0.085017 0.703165 0.473648 C\n0.414983 0.703165 0.973648 C\n0.585245 0.610451 0.534328 C\n0.914755 0.610451 0.034328 C\n0.414755 0.389549 0.465672 C\n0.085245 0.389549 0.965672 C\n0.667370 0.547302 0.577635 S\n0.832630 0.547302 0.077635 S\n0.332630 0.452698 0.422365 S\n0.167370 0.452698 0.922365 S\n0.835270 0.923678 0.200335 S\n0.664730 0.923678 0.700335 S\n0.164730 0.076322 0.799665 S\n0.335270 0.076322 0.299665 S\n0.664682 0.649350 0.199292 S\n0.835318 0.649350 0.699292 S\n0.335318 0.350650 0.800708 S\n0.164682 0.350650 0.300708 S\n0.833763 0.270438 0.575261 S\n0.666237 0.270438 0.075261 S\n0.166237 0.729562 0.424739 S\n0.333763 0.729562 0.924739 S\n0.815838 0.727133 0.256782 O\n0.684162 0.727133 0.756782 O\n0.184162 0.272867 0.743218 O\n0.315838 0.272867 0.243218 O\n0.815922 0.468600 0.517293 O\n0.684078 0.468600 0.017293 O\n0.184078 0.531400 0.482707 O\n0.315922 0.531400 0.982707 O\n0.684052 0.730724 0.257524 O\n0.815948 0.730724 0.757524 O\n0.315948 0.269276 0.742476 O\n0.184052 0.269276 0.242476 O\n0.684738 0.466785 0.518054 O\n0.815262 0.466785 0.018054 O\n0.315262 0.533215 0.481946 O\n0.184738 0.533215 0.981946 O\n0.839797 0.032618 0.073282 O\n0.660203 0.032618 0.573282 O\n0.160203 0.967382 0.926718 O\n0.339797 0.967382 0.426718 O\n0.661461 0.794769 0.072165 O\n0.838539 0.794769 0.572165 O\n0.338539 0.205231 0.927835 O\n0.161461 0.205231 0.427835 O\n0.837140 0.161859 0.702493 O\n0.662860 0.161859 0.202493 O\n0.162860 0.838141 0.297507 O\n0.337140 0.838141 0.797507 O\n0.666168 0.402430 0.704965 O\n0.833832 0.402430 0.204965 O\n0.333832 0.597570 0.295035 O\n0.166168 0.597570 0.795035 O\n0.800689 0.206654 0.524129 O\n0.699311 0.206654 0.024129 O\n0.199311 0.793346 0.475871 O\n0.300689 0.793346 0.975871 O\n0.699102 0.715646 0.524573 O\n0.800898 0.715646 0.024573 O\n0.300898 0.284354 0.475427 O\n0.199102 0.284354 0.975427 O\n0.802278 0.989078 0.250630 O\n0.697722 0.989078 0.750630 O\n0.197722 0.010922 0.749370 O\n0.302278 0.010922 0.249370 O\n0.696669 0.482204 0.250149 O\n0.803331 0.482204 0.750149 O\n0.303331 0.517796 0.749851 O\n0.196669 0.517796 0.249851 O\n0.580795 0.451269 0.368374 F\n0.919205 0.451269 0.868374 F\n0.419205 0.548731 0.631626 F\n0.080795 0.548731 0.131626 F\n0.917980 0.406868 0.406722 F\n0.582020 0.406868 0.906722 F\n0.082020 0.593132 0.593278 F\n0.417980 0.593132 0.093278 F\n0.917043 0.782564 0.372844 F\n0.582957 0.782564 0.872844 F\n0.082957 0.217436 0.627156 F\n0.417043 0.217436 0.127156 F\n0.579837 0.736908 0.414985 F\n0.920163 0.736908 0.914985 F\n0.420163 0.263092 0.585015 F\n0.079837 0.263092 0.085015 F\n0.560868 0.511387 0.200097 F\n0.939132 0.511387 0.700097 F\n0.439132 0.488613 0.799903 F\n0.060868 0.488613 0.299903 F\n0.938778 0.057027 0.205683 F\n0.561222 0.057027 0.705683 F\n0.061222 0.942973 0.794317 F\n0.438778 0.942973 0.294317 F\n0.936634 0.130202 0.574579 F\n0.563366 0.130202 0.074579 F\n0.063366 0.869798 0.425421 F\n0.436634 0.869798 0.925421 F\n0.563976 0.680372 0.583248 F\n0.936024 0.680372 0.083248 F\n0.436024 0.319628 0.416752 F\n0.063976 0.319628 0.916752 F\n0.950413 0.818351 0.217993 F\n0.549587 0.818351 0.717993 F\n0.049587 0.181649 0.782007 F\n0.450413 0.181649 0.282007 F\n0.549597 0.725944 0.212105 F\n0.950403 0.725944 0.712105 F\n0.450403 0.274056 0.787895 F\n0.049597 0.274056 0.287895 F\n0.552672 0.460927 0.575833 F\n0.947328 0.460927 0.075833 F\n0.447328 0.539073 0.424167 F\n0.052672 0.539073 0.924167 F\n0.948933 0.366895 0.564255 F\n0.551067 0.366895 0.064255 F\n0.051067 0.633105 0.435745 F\n0.448933 0.633105 0.935745 F\n",
"nsites": 136,
"nelements": 6,
"elements": [
"Rb",
"Au",
"C",
"S",
"O",
"F"
],
"chemical_system": "Au-C-F-O-Rb-S",
"density": 2.462889361342578,
"density_atomic": 0.057389012844507425,
"volume": 2369.791590046774,
"volume_molar": 10.49354303465139,
"formula_full": "Rb4 Au4 C16 S16 O48 F48",
"formula_reduced": "RbAuC4S4(OF)12",
"formula_anonymous": "ABC4D4E12F12",
"energy": -797.0073135800001,
"energy_per_atom": -5.860347893970589,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -741.85531358,
"band_gap": 1.8291,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0481229,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.308000Z",
"spacegroup": 14
},
{
"id": "mp-1228258",
"created_at": "2022-09-04T14:40:16.955649Z",
"structure_string": "Ba10 Li4 Te6 O30\n1.0\n-6.612581 6.612581 4.143919\n6.612581 -6.612581 4.143919\n6.612581 6.612581 -4.143919\nBa Li Te O\n10 4 6 30\ndirect\n0.750000 0.250000 0.500000 Ba\n0.543123 0.645553 0.692769 Ba\n0.952785 0.850354 0.307231 Ba\n0.149646 0.456877 0.102430 Ba\n0.354447 0.047215 0.897570 Ba\n0.850354 0.543123 0.897570 Ba\n0.645553 0.952785 0.102430 Ba\n0.047215 0.149646 0.692769 Ba\n0.250000 0.750000 0.500000 Ba\n0.456877 0.354447 0.307231 Ba\n0.401405 0.198832 0.600238 Li\n0.801168 0.401405 0.202573 Li\n0.198832 0.598595 0.797427 Li\n0.598595 0.801168 0.399762 Li\n0.307898 0.898328 0.206226 Te\n0.101672 0.307898 0.409570 Te\n0.500000 0.500000 0.000000 Te\n0.692102 0.101672 0.793774 Te\n0.898328 0.692102 0.590430 Te\n0.000000 0.000000 0.000000 Te\n0.527216 0.133275 0.197242 O\n0.329974 0.527216 0.393941 O\n0.756911 0.756911 0.000000 O\n0.936032 0.329974 0.802758 O\n0.133275 0.936032 0.606059 O\n0.250286 0.763546 0.013831 O\n0.046377 0.138881 0.185257 O\n0.453432 0.362880 0.816312 O\n0.657984 0.959870 0.617854 O\n0.852910 0.555248 0.408158 O\n0.138881 0.953623 0.092504 O\n0.959870 0.342016 0.301885 O\n0.362880 0.546568 0.909448 O\n0.555248 0.147090 0.702338 O\n0.763546 0.749714 0.513260 O\n0.063968 0.670026 0.197242 O\n0.866725 0.063968 0.393941 O\n0.243089 0.243089 0.000000 O\n0.472784 0.866725 0.802758 O\n0.670026 0.472784 0.606059 O\n0.342016 0.040130 0.382146 O\n0.147090 0.444752 0.591842 O\n0.546568 0.637120 0.183688 O\n0.749714 0.236454 0.986169 O\n0.953623 0.861119 0.814743 O\n0.444752 0.852910 0.297662 O\n0.236454 0.250286 0.486740 O\n0.637120 0.453432 0.090552 O\n0.861119 0.046377 0.907496 O\n0.040130 0.657984 0.698115 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Ba",
"Li",
"Te",
"O"
],
"chemical_system": "Ba-Li-O-Te",
"density": 6.063547334524845,
"density_atomic": 0.06898532988172522,
"volume": 724.791779436651,
"volume_molar": 8.729596234916773,
"formula_full": "Ba10 Li4 Te6 O30",
"formula_reduced": "Ba5Li2(TeO5)3",
"formula_anonymous": "A2B3C5D15",
"energy": -316.24023147,
"energy_per_atom": -6.324804629400001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.63023147,
"band_gap": 1.2111999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010106,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.961000Z",
"spacegroup": 87
}
]
}