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=10209",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=10207",
"results": [
{
"id": "mp-1174762",
"created_at": "2022-09-04T14:41:00.327376Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.970887 0.000000 0.000000\n0.114702 5.083345 0.000000\n0.668435 0.311635 16.765827\nLi Mn Co O\n8 2 4 14\ndirect\n0.918036 0.624916 0.143918 Li\n0.364842 0.788445 0.285817 Li\n0.787607 0.931021 0.427676 Li\n0.216422 0.072658 0.570847 Li\n0.645214 0.215105 0.712816 Li\n0.073984 0.361389 0.855491 Li\n0.489664 0.492348 0.005399 Li\n0.442658 0.158773 0.141649 Li\n0.996703 0.011929 0.005832 Mn\n0.142750 0.708043 0.713109 Mn\n0.868443 0.282506 0.280721 Co\n0.284106 0.426928 0.427155 Co\n0.714356 0.568703 0.567399 Co\n0.560940 0.850888 0.858647 Co\n0.486648 0.845768 0.063442 O\n0.888602 0.998877 0.225092 O\n0.298777 0.135300 0.357395 O\n0.713912 0.267021 0.499164 O\n0.190922 0.410956 0.640681 O\n0.568272 0.541917 0.785288 O\n0.018087 0.707503 0.926640 O\n0.426032 0.458886 0.221042 O\n0.851354 0.570460 0.356244 O\n0.237913 0.725799 0.496547 O\n0.718156 0.873322 0.639763 O\n0.111825 0.011487 0.788211 O\n0.510372 0.154523 0.937129 O\n0.973404 0.304530 0.066886 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.099752846823498,
"density_atomic": 0.11058528249925804,
"volume": 253.19824995869465,
"volume_molar": 5.445698219417583,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.63652549,
"energy_per_atom": -6.522733053214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.13052549,
"band_gap": 0.2601,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9997223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.051000Z",
"spacegroup": 1
},
{
"id": "mp-13399",
"created_at": "2022-09-04T14:40:31.149659Z",
"structure_string": "Lu1 Ni2 Ge2\n1.0\n-2.010579 2.010579 4.879967\n2.010579 -2.010579 4.879967\n2.010579 2.010579 -4.879967\nLu Ni Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.626632 0.626632 0.000000 Ge\n0.373368 0.373368 0.000000 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Lu",
"Ni",
"Ge"
],
"chemical_system": "Ge-Lu-Ni",
"density": 9.209600540240373,
"density_atomic": 0.06336520489946834,
"volume": 78.9076593050195,
"volume_molar": 9.503860627539023,
"formula_full": "Lu1 Ni2 Ge2",
"formula_reduced": "Lu(NiGe)2",
"formula_anonymous": "AB2C2",
"energy": -28.55145968,
"energy_per_atom": -5.710291936,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.55145968,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025225,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.048000Z",
"spacegroup": 139
},
{
"id": "mp-14931",
"created_at": "2022-09-04T14:40:38.585136Z",
"structure_string": "Sr4 Cu4 P8 O28\n1.0\n8.208940 0.000000 0.000000\n0.000000 5.500111 0.000000\n0.000000 5.285934 12.596297\nSr Cu P O\n4 4 8 28\ndirect\n0.656312 0.992224 0.718673 Sr\n0.156312 0.007776 0.781327 Sr\n0.343688 0.007776 0.281327 Sr\n0.843688 0.992224 0.218673 Sr\n0.854420 0.325790 0.887317 Cu\n0.354420 0.674210 0.612683 Cu\n0.145580 0.674210 0.112683 Cu\n0.645580 0.325790 0.387317 Cu\n0.963011 0.594703 0.661398 P\n0.463011 0.405297 0.838602 P\n0.036989 0.405297 0.338602 P\n0.536989 0.594703 0.161398 P\n0.693757 0.669187 0.512183 P\n0.193757 0.330813 0.987817 P\n0.306243 0.330813 0.487817 P\n0.806243 0.669187 0.012183 P\n0.139745 0.519028 0.651252 O\n0.639745 0.480972 0.848748 O\n0.860255 0.480972 0.348748 O\n0.360255 0.519028 0.151252 O\n0.941698 0.821380 0.697648 O\n0.441698 0.178620 0.802352 O\n0.058302 0.178620 0.302352 O\n0.558302 0.821380 0.197648 O\n0.875740 0.337884 0.734690 O\n0.375740 0.662116 0.765310 O\n0.124260 0.662116 0.265310 O\n0.624260 0.337884 0.234690 O\n0.883417 0.682647 0.544795 O\n0.383417 0.317353 0.955205 O\n0.116583 0.317353 0.455205 O\n0.616583 0.682647 0.044795 O\n0.906230 0.726978 0.097355 O\n0.406230 0.273022 0.402645 O\n0.093770 0.273022 0.902645 O\n0.593770 0.726978 0.597355 O\n0.835985 0.380641 0.023416 O\n0.335985 0.619359 0.476584 O\n0.164015 0.619359 0.976584 O\n0.664015 0.380641 0.523416 O\n0.822580 0.878002 0.901048 O\n0.322580 0.121998 0.598952 O\n0.177420 0.121998 0.098952 O\n0.677420 0.878002 0.401048 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sr",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-O-P-Sr",
"density": 3.7969693041380155,
"density_atomic": 0.07736619691873978,
"volume": 568.7238322728288,
"volume_molar": 7.783943117076377,
"formula_full": "Sr4 Cu4 P8 O28",
"formula_reduced": "SrCuP2O7",
"formula_anonymous": "ABC2D7",
"energy": -321.91752496,
"energy_per_atom": -7.316307385454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.68152496,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0107859,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.044000Z",
"spacegroup": 14
},
{
"id": "mp-1216665",
"created_at": "2022-09-04T14:40:26.661086Z",
"structure_string": "Tm6 Ga4 Ge6\n1.0\n-3.888453 3.888453 5.444596\n3.888453 -3.888453 5.444596\n3.888453 3.888453 -5.444596\nTm Ga Ge\n6 4 6\ndirect\n0.662812 0.162812 0.821339 Tm\n0.341473 0.841473 0.178661 Tm\n0.841473 0.662812 0.500000 Tm\n0.162812 0.341473 0.500000 Tm\n0.745300 0.745300 0.000000 Tm\n0.245300 0.245300 0.000000 Tm\n0.956199 0.456199 0.779316 Ga\n0.676883 0.176883 0.220684 Ga\n0.176883 0.956199 0.500000 Ga\n0.456199 0.676883 0.500000 Ga\n0.494289 0.494289 0.000000 Ge\n0.994289 0.994289 0.000000 Ge\n0.040471 0.540471 0.207898 Ge\n0.332574 0.832574 0.792102 Ge\n0.832574 0.040471 0.500000 Ge\n0.540471 0.332574 0.500000 Ge\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Tm",
"Ga",
"Ge"
],
"chemical_system": "Ga-Ge-Tm",
"density": 8.715618882593173,
"density_atomic": 0.048589297891665675,
"volume": 329.29061942145114,
"volume_molar": 12.393965381897303,
"formula_full": "Tm6 Ga4 Ge6",
"formula_reduced": "Tm3Ga2Ge3",
"formula_anonymous": "A2B3C3",
"energy": -77.64311165,
"energy_per_atom": -4.852694478125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.64311165,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011393,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.043000Z",
"spacegroup": 108
},
{
"id": "mp-1234237",
"created_at": "2022-09-04T14:40:32.923935Z",
"structure_string": "Mg1 Sn8 P4 O18\n1.0\n11.187389 0.603307 0.298676\n-1.117675 5.352189 6.333290\n1.461013 -2.433452 6.500769\nMg Sn P O\n1 8 4 18\ndirect\n0.153759 0.867997 0.846809 Mg\n0.098970 0.239692 0.199045 Sn\n0.034021 0.220738 0.728647 Sn\n0.316338 0.546210 0.672976 Sn\n0.424613 0.096171 0.786302 Sn\n0.609737 0.928128 0.183544 Sn\n0.682037 0.456971 0.375860 Sn\n0.947681 0.810363 0.272510 Sn\n0.893124 0.744048 0.822948 Sn\n0.303729 0.982523 0.436116 P\n0.232511 0.624481 0.167346 P\n0.762365 0.365978 0.857053 P\n0.709578 0.026949 0.547049 P\n0.094996 0.655139 0.167254 O\n0.220863 0.788069 0.614862 O\n0.244761 0.074164 0.247089 O\n0.261722 0.572880 0.383304 O\n0.310945 0.813302 0.975134 O\n0.295695 0.086621 0.577576 O\n0.436035 0.962723 0.355811 O\n0.252192 0.477276 0.092469 O\n0.153521 0.340728 0.852750 O\n0.827275 0.685943 0.159239 O\n0.750334 0.503904 0.950471 O\n0.569038 0.994829 0.663513 O\n0.721416 0.935024 0.396065 O\n0.641897 0.215812 0.975660 O\n0.776115 0.471539 0.607881 O\n0.776814 0.935701 0.727332 O\n0.769893 0.231434 0.408889 O\n0.878025 0.280377 0.902199 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Mg",
"Sn",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sn",
"density": 4.0365953217411805,
"density_atomic": 0.05437578639738959,
"volume": 570.106697371612,
"volume_molar": 11.07504122513087,
"formula_full": "Mg1 Sn8 P4 O18",
"formula_reduced": "MgSn8(P2O9)2",
"formula_anonymous": "AB4C8D18",
"energy": -210.12478903,
"energy_per_atom": -6.778219000967741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.75878903,
"band_gap": 1.2158000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.040000Z",
"spacegroup": 1
},
{
"id": "mp-1039633",
"created_at": "2022-09-04T14:40:24.707646Z",
"structure_string": "Cs1 Mg30 Cr1 O32\n1.0\n8.665357 0.000000 0.000000\n0.000000 8.665357 0.000000\n0.000000 0.000000 8.666434\nCs Mg Cr O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252331 0.252331 0.000000 Mg\n0.252331 0.747669 0.000000 Mg\n0.747669 0.252331 0.000000 Mg\n0.747669 0.747669 0.000000 Mg\n0.249358 0.249358 0.500000 Mg\n0.249358 0.750642 0.500000 Mg\n0.750642 0.249358 0.500000 Mg\n0.750642 0.750642 0.500000 Mg\n0.000000 0.253591 0.254967 Mg\n0.000000 0.746409 0.254967 Mg\n0.500000 0.248139 0.251453 Mg\n0.500000 0.751861 0.251453 Mg\n0.000000 0.253591 0.745033 Mg\n0.000000 0.746409 0.745033 Mg\n0.500000 0.248139 0.748547 Mg\n0.500000 0.751861 0.748547 Mg\n0.253591 0.000000 0.254967 Mg\n0.248139 0.500000 0.251453 Mg\n0.746409 0.000000 0.254967 Mg\n0.751861 0.500000 0.251453 Mg\n0.253591 0.000000 0.745033 Mg\n0.248139 0.500000 0.748547 Mg\n0.746409 0.000000 0.745033 Mg\n0.751861 0.500000 0.748547 Mg\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.285071 O\n0.000000 0.500000 0.255882 O\n0.500000 0.000000 0.255882 O\n0.500000 0.500000 0.242238 O\n0.000000 0.000000 0.714929 O\n0.000000 0.500000 0.744118 O\n0.500000 0.000000 0.744118 O\n0.500000 0.500000 0.757762 O\n0.250449 0.250449 0.248917 O\n0.250449 0.749551 0.248917 O\n0.749551 0.250449 0.248917 O\n0.749551 0.749551 0.248917 O\n0.250449 0.250449 0.751083 O\n0.250449 0.749551 0.751083 O\n0.749551 0.250449 0.751083 O\n0.749551 0.749551 0.751083 O\n0.000000 0.285829 0.000000 O\n0.000000 0.714171 0.000000 O\n0.500000 0.263899 0.000000 O\n0.500000 0.736101 0.000000 O\n0.000000 0.257924 0.500000 O\n0.000000 0.742076 0.500000 O\n0.500000 0.254601 0.500000 O\n0.500000 0.745399 0.500000 O\n0.285829 0.000000 0.000000 O\n0.263899 0.500000 0.000000 O\n0.714171 0.000000 0.000000 O\n0.736101 0.500000 0.000000 O\n0.257924 0.000000 0.500000 O\n0.254601 0.500000 0.500000 O\n0.742076 0.000000 0.500000 O\n0.745399 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"Cr",
"O"
],
"chemical_system": "Cr-Cs-Mg-O",
"density": 3.6388581177306163,
"density_atomic": 0.09834824639266877,
"volume": 650.7487662207141,
"volume_molar": 6.123282296214802,
"formula_full": "Cs1 Mg30 Cr1 O32",
"formula_reduced": "CsMg30CrO32",
"formula_anonymous": "ABC30D32",
"energy": -400.64080173,
"energy_per_atom": -6.26001252703125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.65780173,
"band_gap": 2.6196,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0059911,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.039000Z",
"spacegroup": 123
},
{
"id": "mp-1201878",
"created_at": "2022-09-04T14:40:56.837619Z",
"structure_string": "Ba2 U4 P4 O38\n1.0\n16.003877 0.000000 0.000000\n0.000000 7.046348 0.000000\n0.000000 0.108717 7.052490\nBa U P O\n2 4 4 38\ndirect\n0.816500 0.206022 0.555667 Ba\n0.316500 0.793978 0.444333 Ba\n0.567694 0.529110 0.461688 U\n0.067694 0.470890 0.538312 U\n0.673816 0.037875 0.975897 U\n0.173816 0.962125 0.024103 U\n0.622298 0.540653 0.958490 P\n0.122298 0.459347 0.041510 P\n0.617450 0.045019 0.459804 P\n0.117450 0.954981 0.540196 P\n0.681168 0.484256 0.475773 O\n0.181168 0.515744 0.524227 O\n0.562155 0.024526 0.010299 O\n0.062155 0.975474 0.989701 O\n0.574346 0.850889 0.452195 O\n0.074346 0.149111 0.547805 O\n0.552428 0.207148 0.439145 O\n0.052428 0.792852 0.560855 O\n0.563666 0.540369 0.782651 O\n0.063666 0.459631 0.217349 O\n0.688046 0.062923 0.306017 O\n0.188046 0.937077 0.693983 O\n0.569974 0.544967 0.143392 O\n0.069974 0.455033 0.856608 O\n0.680253 0.718524 0.949255 O\n0.180253 0.281476 0.050745 O\n0.677574 0.359317 0.957360 O\n0.177574 0.640683 0.042640 O\n0.664345 0.066564 0.652398 O\n0.164345 0.933436 0.347602 O\n0.452227 0.563365 0.455616 O\n0.952227 0.436635 0.544384 O\n0.787348 0.056651 0.924276 O\n0.287348 0.943349 0.075724 O\n0.847275 0.707770 0.679186 O\n0.347275 0.292230 0.320814 O\n0.917874 0.959781 0.260697 O\n0.417874 0.040219 0.739303 O\n0.851256 0.386886 0.168007 O\n0.351256 0.613114 0.831993 O\n0.895099 0.815899 0.774157 O\n0.395099 0.184101 0.225843 O\n0.398832 0.621798 0.968848 O\n0.898832 0.378202 0.031152 O\n0.810053 0.783556 0.531861 O\n0.310053 0.216444 0.468139 O\n0.417624 0.199943 0.807507 O\n0.917624 0.800057 0.192493 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ba",
"U",
"P",
"O"
],
"chemical_system": "Ba-O-P-U",
"density": 4.0895202568596805,
"density_atomic": 0.06035447346346015,
"volume": 795.3014457007929,
"volume_molar": 9.97795260967015,
"formula_full": "Ba2 U4 P4 O38",
"formula_reduced": "BaU2P2O19",
"formula_anonymous": "AB2C2D19",
"energy": -351.61145324,
"energy_per_atom": -7.325238609166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.61145324,
"band_gap": 0.6748,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0063897,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.033000Z",
"spacegroup": 4
},
{
"id": "mp-1102690",
"created_at": "2022-09-04T14:40:52.368067Z",
"structure_string": "Mn4 Ni4 P4\n1.0\n5.843183 0.000000 0.000000\n0.000000 3.436711 0.000000\n0.000000 0.000000 6.751569\nMn Ni P\n4 4 4\ndirect\n0.031371 0.250000 0.158764 Mn\n0.531371 0.250000 0.341236 Mn\n0.968629 0.750000 0.841236 Mn\n0.468629 0.750000 0.658764 Mn\n0.139285 0.250000 0.564525 Ni\n0.639285 0.250000 0.935475 Ni\n0.860715 0.750000 0.435475 Ni\n0.360715 0.750000 0.064525 Ni\n0.759005 0.250000 0.629532 P\n0.259005 0.250000 0.870468 P\n0.240995 0.750000 0.370468 P\n0.740995 0.750000 0.129532 P\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"Ni",
"P"
],
"chemical_system": "Mn-Ni-P",
"density": 7.08428148283122,
"density_atomic": 0.08850830721707219,
"volume": 135.5804938238085,
"volume_molar": 6.804040150977378,
"formula_full": "Mn4 Ni4 P4",
"formula_reduced": "MnNiP",
"formula_anonymous": "ABC",
"energy": -88.08459001,
"energy_per_atom": -7.340382500833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.08459001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.4430129,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.032000Z",
"spacegroup": 62
},
{
"id": "mp-1224044",
"created_at": "2022-09-04T14:40:28.552145Z",
"structure_string": "K4 Nb6 S12\n1.0\n2.967681 -5.140011 0.000000\n2.967681 5.140011 0.000000\n0.000000 0.000000 15.873678\nK Nb S\n4 6 12\ndirect\n0.000024 0.666721 0.500000 K\n0.666721 0.000024 0.500000 K\n0.666593 0.333268 0.000000 K\n0.333268 0.666593 0.000000 K\n0.667238 0.333318 0.250274 Nb\n0.999417 0.999417 0.250300 Nb\n0.333318 0.667238 0.250274 Nb\n0.667238 0.333318 0.749726 Nb\n0.999417 0.999417 0.749700 Nb\n0.333318 0.667238 0.749726 Nb\n0.667939 0.667939 0.153087 S\n0.000185 0.331852 0.153085 S\n0.331852 0.000185 0.153085 S\n0.667939 0.667939 0.846913 S\n0.000185 0.331852 0.846915 S\n0.331852 0.000185 0.846915 S\n0.664835 0.664835 0.347320 S\n0.001982 0.333163 0.347329 S\n0.333163 0.001982 0.347329 S\n0.664835 0.664835 0.652680 S\n0.001982 0.333163 0.652671 S\n0.333163 0.001982 0.652671 S\n",
"nsites": 22,
"nelements": 3,
"elements": [
"K",
"Nb",
"S"
],
"chemical_system": "K-Nb-S",
"density": 3.767076187620366,
"density_atomic": 0.04542907082978441,
"volume": 484.2714059116583,
"volume_molar": 13.256138965650466,
"formula_full": "K4 Nb6 S12",
"formula_reduced": "K2(NbS2)3",
"formula_anonymous": "A2B3C6",
"energy": -147.74421279,
"energy_per_atom": -6.715646035909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.70821279,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007198,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.030000Z",
"spacegroup": 38
},
{
"id": "mp-1045352",
"created_at": "2022-09-04T14:40:25.616744Z",
"structure_string": "Ca2 Fe4 S8\n1.0\n-3.596874 3.629307 5.123245\n3.596874 -3.629307 5.123245\n3.596874 3.629307 -5.123245\nCa Fe S\n2 4 8\ndirect\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.870129 0.620129 0.250000 Fe\n0.129871 0.379871 0.750000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.299946 0.262456 0.037490 S\n0.724967 0.262456 0.462510 S\n0.272781 0.293975 0.521193 S\n0.700054 0.737544 0.962510 S\n0.727219 0.248412 0.021193 S\n0.275033 0.737544 0.537490 S\n0.272781 0.751588 0.978807 S\n0.727219 0.706025 0.478807 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Fe",
"S"
],
"chemical_system": "Ca-Fe-S",
"density": 3.4763740917823593,
"density_atomic": 0.05233280202571065,
"volume": 267.518639516415,
"volume_molar": 11.50739216493964,
"formula_full": "Ca2 Fe4 S8",
"formula_reduced": "Ca(FeS2)2",
"formula_anonymous": "AB2C4",
"energy": -83.46417713,
"energy_per_atom": -5.961726937857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.44017713,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.3452178,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.030000Z",
"spacegroup": 74
},
{
"id": "mp-754059",
"created_at": "2022-09-04T14:40:34.038893Z",
"structure_string": "Li8 Ni4 B4 O16\n1.0\n0.000007 0.000000 6.157633\n0.000000 7.138011 0.000000\n-6.902437 0.000000 -0.000009\nLi Ni B O\n8 4 4 16\ndirect\n0.499971 0.499994 0.179456 Li\n0.500028 0.000007 0.679456 Li\n0.000029 0.499994 0.820544 Li\n0.999972 0.000007 0.320544 Li\n0.750000 0.192344 0.999999 Li\n0.750000 0.692391 0.499999 Li\n0.250000 0.807608 0.000001 Li\n0.250000 0.307656 0.500001 Li\n0.250000 0.688770 0.500000 Ni\n0.750000 0.811231 0.000000 Ni\n0.250000 0.188736 0.000000 Ni\n0.750000 0.311266 0.500000 Ni\n0.000008 0.500001 0.184909 B\n0.999991 0.999997 0.684907 B\n0.499992 0.500001 0.815091 B\n0.500009 0.999997 0.315093 B\n0.200779 0.508661 0.302850 O\n0.200803 0.008646 0.802835 O\n0.799193 0.491354 0.302835 O\n0.799218 0.991341 0.802853 O\n0.700808 0.491354 0.697164 O\n0.700782 0.991340 0.197147 O\n0.299221 0.508661 0.697150 O\n0.299197 0.008646 0.197166 O\n0.009993 0.331971 0.052564 O\n0.009978 0.831994 0.552518 O\n0.990024 0.668004 0.052519 O\n0.990011 0.168031 0.552563 O\n0.490007 0.331971 0.947436 O\n0.490022 0.831995 0.447482 O\n0.509975 0.668003 0.947481 O\n0.509989 0.168031 0.447437 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Ni",
"B",
"O"
],
"chemical_system": "B-Li-Ni-O",
"density": 3.226754783432694,
"density_atomic": 0.10547669494952108,
"volume": 303.38455348183334,
"volume_molar": 5.709451517116714,
"formula_full": "Li8 Ni4 B4 O16",
"formula_reduced": "Li2NiBO4",
"formula_anonymous": "ABC2D4",
"energy": -209.45836958,
"energy_per_atom": -6.545574049375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.30236958,
"band_gap": 0.9342,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.029000Z",
"spacegroup": 20
},
{
"id": "mp-1179115",
"created_at": "2022-09-04T14:40:53.708712Z",
"structure_string": "Tl8 Te4 S4 O40\n1.0\n6.487615 0.000000 0.000000\n0.000000 9.841540 0.000000\n0.000000 4.423309 12.309686\nTl Te S O\n8 4 4 40\ndirect\n0.520251 0.644550 0.570456 Tl\n0.020251 0.855450 0.429544 Tl\n0.479749 0.355450 0.429544 Tl\n0.979749 0.144550 0.570456 Tl\n0.091321 0.607096 0.087265 Tl\n0.591321 0.892904 0.912735 Tl\n0.908679 0.392904 0.912735 Tl\n0.408679 0.107096 0.087265 Tl\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.989621 0.748089 0.750288 S\n0.489621 0.751911 0.249712 S\n0.010379 0.251911 0.249712 S\n0.510379 0.248089 0.750288 S\n0.764213 0.755790 0.749491 O\n0.264213 0.744210 0.250509 O\n0.235787 0.244210 0.250509 O\n0.735787 0.255790 0.749491 O\n0.570592 0.899109 0.232916 O\n0.070592 0.600891 0.767084 O\n0.429408 0.100891 0.767084 O\n0.929408 0.399109 0.232916 O\n0.578721 0.704559 0.161743 O\n0.078721 0.795441 0.838257 O\n0.421279 0.295441 0.838257 O\n0.921279 0.204559 0.161743 O\n0.058679 0.851295 0.639567 O\n0.558679 0.648705 0.360433 O\n0.941321 0.148705 0.360433 O\n0.441321 0.351295 0.639567 O\n0.293334 0.961570 0.993317 O\n0.793334 0.538430 0.006683 O\n0.706666 0.038430 0.006683 O\n0.206666 0.461570 0.993317 O\n0.425557 0.702946 0.932728 O\n0.925557 0.797054 0.067272 O\n0.574443 0.297054 0.067272 O\n0.074443 0.202946 0.932728 O\n0.090106 0.015829 0.143413 O\n0.590106 0.484171 0.856587 O\n0.909894 0.984171 0.856587 O\n0.409894 0.515829 0.143413 O\n0.417603 0.831060 0.624987 O\n0.917603 0.668940 0.375013 O\n0.582397 0.168940 0.375013 O\n0.082397 0.331060 0.624987 O\n0.201229 0.633812 0.526456 O\n0.701229 0.866188 0.473544 O\n0.798771 0.366188 0.473544 O\n0.298771 0.133812 0.526456 O\n0.319244 0.940943 0.403032 O\n0.819244 0.559057 0.596968 O\n0.680756 0.059057 0.596968 O\n0.180756 0.440943 0.403032 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Tl",
"Te",
"S",
"O"
],
"chemical_system": "O-S-Te-Tl",
"density": 6.156008105623704,
"density_atomic": 0.07125132104419399,
"volume": 785.9503399981274,
"volume_molar": 8.451970674711752,
"formula_full": "Tl8 Te4 S4 O40",
"formula_reduced": "Tl2TeSO10",
"formula_anonymous": "ABC2D10",
"energy": -308.53829362,
"energy_per_atom": -5.509612386071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.05829362,
"band_gap": 0.1636000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0041882,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.029000Z",
"spacegroup": 14
}
]
}