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=111",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=109",
"results": [
{
"id": "mp-1205447",
"created_at": "2022-09-04T14:39:07.590242Z",
"structure_string": "Mo8 N8\n1.0\n4.661058 3.885267 0.000000\n-4.661058 3.885267 0.000000\n0.000000 0.976421 5.015550\nMo N\n8 8\ndirect\n0.875052 0.875052 0.767900 Mo\n0.124948 0.124948 0.232100 Mo\n0.398504 0.025301 0.727326 Mo\n0.025301 0.398504 0.727326 Mo\n0.516500 0.516500 0.740291 Mo\n0.601496 0.974699 0.272674 Mo\n0.974699 0.601496 0.272674 Mo\n0.483500 0.483500 0.259709 Mo\n0.314400 0.685600 0.500000 N\n0.685600 0.314400 0.500000 N\n0.200150 0.457795 0.049989 N\n0.542205 0.799850 0.950011 N\n0.131140 0.868860 0.000000 N\n0.457795 0.200150 0.049989 N\n0.868860 0.131140 0.000000 N\n0.799850 0.542205 0.950011 N\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Mo",
"N"
],
"chemical_system": "Mo-N",
"density": 8.04020916087256,
"density_atomic": 0.08807771642686632,
"volume": 181.6577523701503,
"volume_molar": 6.837303468239179,
"formula_full": "Mo8 N8",
"formula_reduced": "MoN",
"formula_anonymous": "AB",
"energy": -155.55013562,
"energy_per_atom": -9.72188347625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.66213562,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.442000Z",
"spacegroup": 12
},
{
"id": "mp-776165",
"created_at": "2022-09-04T14:39:12.179322Z",
"structure_string": "Ag4 Au4 O12\n1.0\n0.000000 5.151928 5.151928\n5.151928 0.000000 5.151928\n5.151928 5.151928 0.000000\nAg Au O\n4 4 12\ndirect\n0.125000 0.125000 0.125000 Ag\n0.625000 0.125000 0.125000 Ag\n0.125000 0.625000 0.125000 Ag\n0.125000 0.125000 0.625000 Ag\n0.625000 0.625000 0.125000 Au\n0.625000 0.625000 0.625000 Au\n0.625000 0.125000 0.625000 Au\n0.125000 0.625000 0.625000 Au\n0.966287 0.533713 0.533713 O\n0.716287 0.716287 0.283713 O\n0.716287 0.283713 0.283713 O\n0.966287 0.533713 0.966287 O\n0.533713 0.966287 0.533713 O\n0.966287 0.966287 0.533713 O\n0.716287 0.283713 0.716287 O\n0.283713 0.716287 0.283713 O\n0.283713 0.283713 0.716287 O\n0.533713 0.966287 0.966287 O\n0.533713 0.533713 0.966287 O\n0.283713 0.716287 0.716287 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ag",
"Au",
"O"
],
"chemical_system": "Ag-Au-O",
"density": 8.569172736555055,
"density_atomic": 0.07312917012883005,
"volume": 273.488677155319,
"volume_molar": 8.234936550477638,
"formula_full": "Ag4 Au4 O12",
"formula_reduced": "AgAuO3",
"formula_anonymous": "ABC3",
"energy": -90.97968762,
"energy_per_atom": -4.548984381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.73568762,
"band_gap": 0.2423000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.77e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.230000Z",
"spacegroup": 227
},
{
"id": "mp-10533",
"created_at": "2022-09-04T14:39:12.180248Z",
"structure_string": "Y4 Cu4 S8\n1.0\n3.962189 0.000000 0.000000\n0.000000 6.264984 0.000000\n0.000000 0.000000 13.488847\nY Cu S\n4 4 8\ndirect\n0.250000 0.500022 0.133515 Y\n0.750000 0.499978 0.866485 Y\n0.750000 0.000022 0.366485 Y\n0.250000 0.999978 0.633515 Y\n0.250000 0.125817 0.955474 Cu\n0.750000 0.625817 0.544526 Cu\n0.750000 0.874183 0.044526 Cu\n0.250000 0.374183 0.455474 Cu\n0.250000 0.258083 0.796397 S\n0.750000 0.741917 0.203603 S\n0.750000 0.758083 0.703603 S\n0.250000 0.241917 0.296397 S\n0.250000 0.747420 0.960513 S\n0.250000 0.752580 0.460513 S\n0.750000 0.247420 0.539487 S\n0.750000 0.252580 0.039487 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Cu",
"S"
],
"chemical_system": "Cu-S-Y",
"density": 4.296364951604189,
"density_atomic": 0.047784825005109666,
"volume": 334.8343328303307,
"volume_molar": 12.602621772405879,
"formula_full": "Y4 Cu4 S8",
"formula_reduced": "YCuS2",
"formula_anonymous": "ABC2",
"energy": -101.33538042,
"energy_per_atom": -6.33346127625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.31138042,
"band_gap": 1.7330999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004996,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.945000Z",
"spacegroup": 62
},
{
"id": "mp-974505",
"created_at": "2022-09-04T14:39:07.591748Z",
"structure_string": "Re1 Te1 O3\n1.0\n4.005481 0.000000 0.000000\n0.000000 4.005481 0.000000\n0.000000 0.000000 4.005481\nRe Te O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Re",
"Te",
"O"
],
"chemical_system": "O-Re-Te",
"density": 9.34888621163804,
"density_atomic": 0.07780472576840192,
"volume": 64.26344866098869,
"volume_molar": 7.740070671190147,
"formula_full": "Re1 Te1 O3",
"formula_reduced": "ReTeO3",
"formula_anonymous": "ABC3",
"energy": -35.00012364,
"energy_per_atom": -7.000024728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.93912364,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.104775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.731000Z",
"spacegroup": 221
},
{
"id": "mp-4148",
"created_at": "2022-09-04T14:39:12.156741Z",
"structure_string": "Ho1 Si2 Pd2\n1.0\n-2.067050 2.067050 5.013318\n2.067050 -2.067050 5.013318\n2.067050 2.067050 -5.013318\nHo Si Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.615322 0.615322 0.000000 Si\n0.384678 0.384678 0.000000 Si\n0.250000 0.750000 0.500000 Pd\n0.750000 0.250000 0.500000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ho",
"Si",
"Pd"
],
"chemical_system": "Ho-Pd-Si",
"density": 8.409939949474161,
"density_atomic": 0.058355634554901115,
"volume": 85.68152909546359,
"volume_molar": 10.319724574898347,
"formula_full": "Ho1 Si2 Pd2",
"formula_reduced": "Ho(SiPd)2",
"formula_anonymous": "AB2C2",
"energy": -30.34425913,
"energy_per_atom": -6.068851826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.48625913,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.8e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.108000Z",
"spacegroup": 139
},
{
"id": "mp-662605",
"created_at": "2022-09-04T14:39:12.163267Z",
"structure_string": "Na24 Si48 O108\n1.0\n9.437203 0.000000 0.000000\n0.000000 10.994783 0.000000\n0.000000 0.080424 19.420307\nNa Si O\n24 48 108\ndirect\n0.536558 0.483625 0.615939 Na\n0.551353 0.438239 0.204407 Na\n0.458126 0.669698 0.072542 Na\n0.463442 0.516375 0.384061 Na\n0.041874 0.169698 0.572542 Na\n0.044675 0.563615 0.386082 Na\n0.976624 0.427414 0.227766 Na\n0.541874 0.330302 0.927458 Na\n0.473807 0.105078 0.577283 Na\n0.948647 0.938239 0.704407 Na\n0.963442 0.983625 0.115939 Na\n0.026193 0.605078 0.077283 Na\n0.955325 0.436385 0.613918 Na\n0.023376 0.572586 0.772234 Na\n0.036558 0.016375 0.884061 Na\n0.448647 0.561761 0.795593 Na\n0.455325 0.063615 0.886082 Na\n0.526193 0.894922 0.422717 Na\n0.544675 0.936385 0.113918 Na\n0.523376 0.927414 0.727766 Na\n0.051353 0.061761 0.295593 Na\n0.973807 0.394922 0.922717 Na\n0.958126 0.830302 0.427458 Na\n0.476624 0.072586 0.272234 Na\n0.997344 0.272226 0.758431 Si\n0.235400 0.781017 0.803279 Si\n0.756676 0.876011 0.839450 Si\n0.999378 0.282238 0.079029 Si\n0.494771 0.781129 0.912982 Si\n0.740758 0.663240 0.153212 Si\n0.727808 0.440346 0.043453 Si\n0.772192 0.940346 0.543453 Si\n0.261290 0.693377 0.482639 Si\n0.724550 0.441383 0.754447 Si\n0.264600 0.281017 0.303279 Si\n0.739220 0.596436 0.509709 Si\n0.743324 0.376011 0.339450 Si\n0.224550 0.058617 0.745553 Si\n0.499378 0.217762 0.420971 Si\n0.759242 0.163240 0.653212 Si\n0.260780 0.403564 0.490291 Si\n0.241874 0.849249 0.155400 Si\n0.239220 0.903564 0.990291 Si\n0.774790 0.067376 0.393310 Si\n0.764600 0.218983 0.196721 Si\n0.497344 0.227774 0.741569 Si\n0.240758 0.836760 0.346788 Si\n0.758126 0.150751 0.844600 Si\n0.725210 0.567376 0.893310 Si\n0.735400 0.718983 0.696721 Si\n0.741874 0.650751 0.344600 Si\n0.738710 0.306623 0.517361 Si\n0.256676 0.623989 0.660550 Si\n0.274790 0.432624 0.106690 Si\n0.238710 0.193377 0.982639 Si\n0.258126 0.349249 0.655400 Si\n0.005229 0.281129 0.412982 Si\n0.243324 0.123989 0.160550 Si\n0.227808 0.059654 0.456547 Si\n0.760780 0.096436 0.009709 Si\n0.272192 0.559654 0.956547 Si\n0.259242 0.336760 0.846788 Si\n0.994771 0.718871 0.587018 Si\n0.502656 0.772226 0.258431 Si\n0.002656 0.727774 0.241569 Si\n0.000622 0.717762 0.920971 Si\n0.500622 0.782238 0.579029 Si\n0.761290 0.806623 0.017361 Si\n0.275450 0.558617 0.245553 Si\n0.505229 0.218871 0.087018 Si\n0.225210 0.932624 0.606690 Si\n0.775450 0.941383 0.254447 Si\n0.890179 0.170293 0.375725 O\n0.606614 0.354582 0.720419 O\n0.389593 0.256614 0.666979 O\n0.808998 0.000667 0.467248 O\n0.110004 0.824233 0.294112 O\n0.606339 0.224244 0.166082 O\n0.105487 0.835056 0.957483 O\n0.891866 0.597878 0.881301 O\n0.897352 0.690633 0.316829 O\n0.397396 0.102703 0.125991 O\n0.687357 0.456563 0.837241 O\n0.102604 0.602703 0.625991 O\n0.190492 0.922562 0.781466 O\n0.808855 0.015917 0.816208 O\n0.110407 0.756614 0.166979 O\n0.897396 0.397297 0.374009 O\n0.393791 0.097859 0.458625 O\n0.391866 0.902122 0.618699 O\n0.187357 0.043437 0.662759 O\n0.106188 0.370100 0.813067 O\n0.691002 0.500667 0.967248 O\n0.107544 0.718472 0.845496 O\n0.606209 0.902141 0.541375 O\n0.193790 0.956519 0.395661 O\n0.689749 0.450845 0.512431 O\n0.613891 0.332467 0.048657 O\n0.393386 0.645418 0.279581 O\n0.602648 0.190633 0.816829 O\n0.612271 0.330839 0.385156 O\n0.102648 0.309367 0.683171 O\n0.606188 0.129900 0.686933 O\n0.806210 0.043481 0.604339 O\n0.898838 0.283356 0.490252 O\n0.889996 0.175767 0.705888 O\n0.768063 0.641643 0.429358 O\n0.810251 0.950845 0.012431 O\n0.106614 0.145418 0.779581 O\n0.389996 0.324233 0.794112 O\n0.231937 0.358357 0.570642 O\n0.268063 0.858357 0.070642 O\n0.111291 0.592831 0.262023 O\n0.746304 0.806973 0.765186 O\n0.610004 0.675767 0.205888 O\n0.111861 0.285736 0.004172 O\n0.385271 0.898246 0.946876 O\n0.109821 0.829707 0.624275 O\n0.392456 0.218472 0.345496 O\n0.610407 0.743386 0.333021 O\n0.191002 0.999333 0.532752 O\n0.690492 0.577438 0.718534 O\n0.608134 0.097878 0.381301 O\n0.394513 0.335056 0.457483 O\n0.388709 0.092831 0.762023 O\n0.258356 0.215945 0.897837 O\n0.893386 0.854582 0.220419 O\n0.312643 0.543437 0.162759 O\n0.893791 0.402141 0.041375 O\n0.114729 0.398246 0.446876 O\n0.390179 0.329707 0.124275 O\n0.888709 0.407169 0.737977 O\n0.387729 0.669161 0.614844 O\n0.812643 0.956563 0.337241 O\n0.758356 0.284055 0.602163 O\n0.398838 0.216644 0.009748 O\n0.691145 0.515917 0.316208 O\n0.885271 0.601754 0.553124 O\n0.611861 0.214264 0.495828 O\n0.310251 0.549155 0.487569 O\n0.887729 0.830839 0.885156 O\n0.605487 0.664944 0.542517 O\n0.601162 0.783356 0.990252 O\n0.607544 0.781528 0.654504 O\n0.893661 0.724244 0.666082 O\n0.614729 0.101754 0.053124 O\n0.753696 0.306973 0.265186 O\n0.309508 0.422562 0.281466 O\n0.889593 0.243386 0.833021 O\n0.693790 0.543481 0.104339 O\n0.393661 0.775756 0.833918 O\n0.112271 0.169161 0.114844 O\n0.306210 0.456519 0.895661 O\n0.108134 0.402122 0.118699 O\n0.393812 0.870100 0.313067 O\n0.191145 0.984083 0.183792 O\n0.731937 0.141643 0.929358 O\n0.397352 0.809367 0.183171 O\n0.253696 0.193027 0.234814 O\n0.106339 0.275756 0.333918 O\n0.388139 0.785736 0.504172 O\n0.386109 0.667533 0.951343 O\n0.888139 0.714264 0.995828 O\n0.602604 0.897297 0.874009 O\n0.106209 0.597859 0.958625 O\n0.609821 0.670293 0.875725 O\n0.886109 0.832467 0.548657 O\n0.894513 0.164944 0.042517 O\n0.809508 0.077438 0.218534 O\n0.308855 0.484083 0.683792 O\n0.113891 0.167533 0.451343 O\n0.611291 0.907169 0.237977 O\n0.189749 0.049155 0.987569 O\n0.308998 0.499333 0.032752 O\n0.101162 0.716644 0.509748 O\n0.892456 0.281528 0.154504 O\n0.741644 0.784055 0.102163 O\n0.246304 0.693027 0.734814 O\n0.241644 0.715945 0.397837 O\n0.893812 0.629900 0.186933 O\n",
"nsites": 180,
"nelements": 3,
"elements": [
"Na",
"Si",
"O"
],
"chemical_system": "Na-O-Si",
"density": 2.9895486474916035,
"density_atomic": 0.08932776226918449,
"volume": 2015.051037073777,
"volume_molar": 6.741622768801258,
"formula_full": "Na24 Si48 O108",
"formula_reduced": "Na2Si4O9",
"formula_anonymous": "A2B4C9",
"energy": -1364.72204754,
"energy_per_atom": -7.581789153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1290.52604754,
"band_gap": 4.810700000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003073,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.873000Z",
"spacegroup": 14
},
{
"id": "mp-1211748",
"created_at": "2022-09-04T14:39:12.171474Z",
"structure_string": "K6 Ta4 As2 S22\n1.0\n6.421676 7.315290 0.000000\n-6.421676 7.315290 0.000000\n0.000000 1.601676 9.529329\nK Ta As S\n6 4 2 22\ndirect\n0.908191 0.074522 0.076390 K\n0.074522 0.908191 0.576390 K\n0.539593 0.689765 0.667063 K\n0.689765 0.539593 0.167063 K\n0.301025 0.434815 0.332341 K\n0.434815 0.301025 0.832341 K\n0.340152 0.798797 0.054371 Ta\n0.798797 0.340152 0.554371 Ta\n0.467471 0.046443 0.238557 Ta\n0.046443 0.467471 0.738557 Ta\n0.683408 0.984817 0.501119 As\n0.984817 0.683408 0.001119 As\n0.367996 0.778664 0.307493 S\n0.778664 0.367996 0.807493 S\n0.674181 0.873064 0.306241 S\n0.873064 0.674181 0.806241 S\n0.569495 0.899375 0.028306 S\n0.899375 0.569495 0.528306 S\n0.948897 0.453758 0.357474 S\n0.453758 0.948897 0.857474 S\n0.218436 0.126483 0.295384 S\n0.126483 0.218436 0.795384 S\n0.459331 0.077961 0.491294 S\n0.077961 0.459331 0.991294 S\n0.165238 0.770851 0.259893 S\n0.770851 0.165238 0.759893 S\n0.420606 0.582847 0.001501 S\n0.582847 0.420606 0.501501 S\n0.572770 0.234309 0.150420 S\n0.234309 0.572770 0.650420 S\n0.273749 0.081108 0.090567 S\n0.081108 0.273749 0.590567 S\n0.835249 0.141415 0.406886 S\n0.141415 0.835249 0.906886 S\n",
"nsites": 34,
"nelements": 4,
"elements": [
"K",
"Ta",
"As",
"S"
],
"chemical_system": "As-K-S-Ta",
"density": 3.363809600858748,
"density_atomic": 0.03797577650285812,
"volume": 895.3075652696951,
"volume_molar": 15.85784759278527,
"formula_full": "K6 Ta4 As2 S22",
"formula_reduced": "K3Ta2AsS11",
"formula_anonymous": "AB2C3D11",
"energy": -193.70949861,
"energy_per_atom": -5.697338194411764,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.64349861,
"band_gap": 1.8918,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012173,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.400000Z",
"spacegroup": 9
},
{
"id": "mp-1408906",
"created_at": "2022-09-04T14:39:12.194092Z",
"structure_string": "Mg1 Mn4 O8\n1.0\n-5.279668 0.000000 0.000000\n1.807911 5.531635 0.000000\n-0.045743 -2.897729 -5.226537\nMg Mn O\n1 4 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.958058 0.741460 0.742809 Mn\n0.002198 0.747801 0.253744 Mn\n0.041942 0.258540 0.257191 Mn\n0.997802 0.252199 0.746256 Mn\n0.781048 0.365816 0.865121 O\n0.795579 0.908557 0.335022 O\n0.819244 0.373725 0.392899 O\n0.784266 0.877834 0.903018 O\n0.180756 0.626275 0.607101 O\n0.215734 0.122166 0.096982 O\n0.218952 0.634184 0.134879 O\n0.204421 0.091443 0.664978 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.047427010928092,
"density_atomic": 0.08516657718807144,
"volume": 152.64203903947427,
"volume_molar": 7.071014192224071,
"formula_full": "Mg1 Mn4 O8",
"formula_reduced": "MgMn4O8",
"formula_anonymous": "AB4C8",
"energy": -76.75960942,
"energy_per_atom": -5.904585340000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.59160942,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6212019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.312000Z",
"spacegroup": 2
},
{
"id": "mp-562004",
"created_at": "2022-09-04T14:39:12.198071Z",
"structure_string": "Ca4 Co8 Te12 Cl8 O32\n1.0\n9.291518 0.000000 0.000000\n0.000000 6.594132 0.000000\n0.000000 5.410614 18.390848\nCa Co Te Cl O\n4 8 12 8 32\ndirect\n0.113673 0.509713 0.730959 Ca\n0.386327 0.509713 0.230959 Ca\n0.886327 0.490287 0.269041 Ca\n0.613673 0.490287 0.769041 Ca\n0.243769 0.063888 0.323179 Co\n0.756231 0.936112 0.676821 Co\n0.457610 0.191688 0.680000 Co\n0.957610 0.808312 0.820000 Co\n0.256231 0.063888 0.823179 Co\n0.542390 0.808312 0.320000 Co\n0.042390 0.191688 0.180000 Co\n0.743769 0.936112 0.176821 Co\n0.296307 0.542499 0.891386 Te\n0.080897 0.777016 0.111704 Te\n0.392050 0.091636 0.138917 Te\n0.107950 0.091636 0.638917 Te\n0.419103 0.777016 0.611704 Te\n0.607950 0.908364 0.861083 Te\n0.580897 0.222984 0.388296 Te\n0.892050 0.908364 0.361083 Te\n0.919103 0.222984 0.888296 Te\n0.796307 0.457501 0.608614 Te\n0.703693 0.457501 0.108614 Te\n0.203693 0.542499 0.391386 Te\n0.675476 0.095890 0.046068 Cl\n0.824524 0.095890 0.546068 Cl\n0.324524 0.904110 0.953932 Cl\n0.109432 0.256545 0.049464 Cl\n0.175476 0.904110 0.453932 Cl\n0.609432 0.743455 0.450536 Cl\n0.390568 0.256545 0.549464 Cl\n0.890568 0.743455 0.950536 Cl\n0.012584 0.625404 0.354007 O\n0.268188 0.173318 0.206373 O\n0.806734 0.235543 0.175108 O\n0.231812 0.173318 0.706373 O\n0.021900 0.101232 0.824340 O\n0.228888 0.804156 0.649252 O\n0.979806 0.903824 0.704607 O\n0.512584 0.374596 0.145993 O\n0.736825 0.635087 0.169515 O\n0.057104 0.503066 0.177093 O\n0.728888 0.195844 0.850748 O\n0.020194 0.096176 0.295393 O\n0.768188 0.826682 0.293627 O\n0.193266 0.764457 0.824892 O\n0.271112 0.804156 0.149252 O\n0.693266 0.235543 0.675108 O\n0.978100 0.898768 0.175660 O\n0.236825 0.364913 0.330485 O\n0.521900 0.898768 0.675660 O\n0.442896 0.503066 0.677093 O\n0.306734 0.764457 0.324892 O\n0.557104 0.496934 0.322907 O\n0.731812 0.826682 0.793627 O\n0.263175 0.364913 0.830485 O\n0.479806 0.096176 0.795393 O\n0.771112 0.195844 0.350748 O\n0.987416 0.374596 0.645993 O\n0.942896 0.496934 0.822907 O\n0.478100 0.101232 0.324340 O\n0.520194 0.903824 0.204607 O\n0.487416 0.625404 0.854007 O\n0.763175 0.635087 0.669515 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Ca",
"Co",
"Te",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-Co-O-Te",
"density": 4.360002084802474,
"density_atomic": 0.056798113329163846,
"volume": 1126.7979911427487,
"volume_molar": 10.60271267304198,
"formula_full": "Ca4 Co8 Te12 Cl8 O32",
"formula_reduced": "CaCo2Te3(ClO4)2",
"formula_anonymous": "AB2C2D3E8",
"energy": -387.64146808,
"energy_per_atom": -6.05689793875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.64146808,
"band_gap": 2.1672,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0009588,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.363000Z",
"spacegroup": 14
},
{
"id": "mp-555322",
"created_at": "2022-09-04T14:39:12.199849Z",
"structure_string": "Eu8 Si4 Cl8 O12\n1.0\n-5.614256 5.614256 4.823034\n5.614256 -5.614256 4.823034\n5.614256 5.614256 -4.823034\nEu Si Cl O\n8 4 8 12\ndirect\n0.691788 0.023305 0.169088 Eu\n0.145783 0.477300 0.169088 Eu\n0.854217 0.522700 0.830912 Eu\n0.522700 0.691788 0.668483 Eu\n0.023305 0.854217 0.331517 Eu\n0.308212 0.976695 0.830912 Eu\n0.477300 0.308212 0.331517 Eu\n0.976695 0.145783 0.668483 Eu\n0.317127 0.596990 0.914117 Si\n0.682873 0.403010 0.085883 Si\n0.596990 0.682873 0.279863 Si\n0.403010 0.317127 0.720137 Si\n0.797568 0.797568 0.000000 Cl\n0.095791 0.251959 0.347749 Cl\n0.251959 0.904209 0.156168 Cl\n0.904209 0.748041 0.652251 Cl\n0.750000 0.250000 0.500000 Cl\n0.748041 0.095791 0.843832 Cl\n0.250000 0.750000 0.500000 Cl\n0.202432 0.202432 0.000000 Cl\n0.550763 0.334738 0.885502 O\n0.483284 0.598991 0.375277 O\n0.449237 0.665262 0.114498 O\n0.108007 0.483284 0.884293 O\n0.598991 0.223714 0.115707 O\n0.891993 0.516716 0.115707 O\n0.223714 0.108007 0.624723 O\n0.334738 0.449237 0.783975 O\n0.401009 0.776286 0.884293 O\n0.776286 0.891993 0.375277 O\n0.516716 0.401009 0.624723 O\n0.665262 0.550763 0.216025 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Eu",
"Si",
"Cl",
"O"
],
"chemical_system": "Cl-Eu-O-Si",
"density": 4.925401445416529,
"density_atomic": 0.05262416767238219,
"volume": 608.0856271061555,
"volume_molar": 11.443678876769187,
"formula_full": "Eu8 Si4 Cl8 O12",
"formula_reduced": "Eu2SiCl2O3",
"formula_anonymous": "AB2C2D3",
"energy": -279.19444294,
"energy_per_atom": -8.724826341875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.03844294,
"band_gap": 0.6427999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.9990084,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.153000Z",
"spacegroup": 87
},
{
"id": "mp-1029288",
"created_at": "2022-09-04T14:39:12.535400Z",
"structure_string": "Mg4 Mn2 N6\n1.0\n2.906817 -4.986377 0.000000\n2.906817 4.986377 0.000000\n0.000000 0.000000 4.965843\nMg Mn N\n4 2 6\ndirect\n0.664200 0.990769 0.529317 Mg\n0.990769 0.664200 0.529317 Mg\n0.335800 0.009231 0.029317 Mg\n0.009231 0.335800 0.029317 Mg\n0.331979 0.331979 0.519719 Mn\n0.668021 0.668021 0.019719 Mn\n0.670033 0.966060 0.098185 N\n0.966060 0.670033 0.098185 N\n0.329967 0.033940 0.598185 N\n0.033940 0.329967 0.598185 N\n0.375521 0.375521 0.153278 N\n0.624479 0.624479 0.653278 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"N"
],
"chemical_system": "Mg-Mn-N",
"density": 3.3583013058316307,
"density_atomic": 0.08335956957560567,
"volume": 143.95467804228775,
"volume_molar": 7.224294451926151,
"formula_full": "Mg4 Mn2 N6",
"formula_reduced": "Mg2MnN3",
"formula_anonymous": "AB2C3",
"energy": -83.52499411,
"energy_per_atom": -6.960416175833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.35899411,
"band_gap": 0.1131999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0013444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.648000Z",
"spacegroup": 36
},
{
"id": "mp-1193525",
"created_at": "2022-09-04T14:39:13.882621Z",
"structure_string": "U4 Br4 O20\n1.0\n9.361398 0.000000 0.000000\n0.000000 6.174728 0.000000\n-2.489830 0.000000 10.517476\nU Br O\n4 4 20\ndirect\n0.155855 0.871730 0.580986 U\n0.844145 0.371730 0.919014 U\n0.844145 0.128270 0.419014 U\n0.155855 0.628270 0.080986 U\n0.322871 0.095553 0.908950 Br\n0.677129 0.595553 0.591050 Br\n0.677129 0.904447 0.091050 Br\n0.322871 0.404447 0.408950 Br\n0.020119 0.145032 0.582661 O\n0.979881 0.645032 0.917339 O\n0.979881 0.854968 0.417339 O\n0.020119 0.354968 0.082661 O\n0.276990 0.028242 0.500877 O\n0.723010 0.528242 0.999123 O\n0.723010 0.971758 0.499123 O\n0.276990 0.471758 0.000877 O\n0.266690 0.551481 0.524963 O\n0.733310 0.051481 0.975037 O\n0.733310 0.448519 0.475037 O\n0.266690 0.948519 0.024963 O\n0.057912 0.708906 0.674447 O\n0.942088 0.208906 0.825553 O\n0.942088 0.291094 0.325553 O\n0.057912 0.791094 0.174447 O\n0.337183 0.938490 0.779965 O\n0.662817 0.438490 0.720035 O\n0.662817 0.061510 0.220035 O\n0.337183 0.561510 0.279965 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"U",
"Br",
"O"
],
"chemical_system": "Br-O-U",
"density": 4.34756017350834,
"density_atomic": 0.046056184958651485,
"volume": 607.9530908853601,
"volume_molar": 13.075639602816828,
"formula_full": "U4 Br4 O20",
"formula_reduced": "UBrO5",
"formula_anonymous": "ABC5",
"energy": -205.99222173,
"energy_per_atom": -7.356865061785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.25222173,
"band_gap": 0.0279,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0326603,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.880000Z",
"spacegroup": 14
}
]
}