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_theoretical&page=44",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=42",
"results": [
{
"id": "mp-1210224",
"created_at": "2022-09-04T14:42:58.973855Z",
"structure_string": "Na5 Cu3 As4 H1 O16\n1.0\n-5.392745 -0.002754 -0.030938\n-2.333584 7.393841 -3.852954\n-0.047920 -0.037358 -9.473890\nNa Cu As H O\n5 3 4 1 16\ndirect\n0.340419 0.356632 0.636836 Na\n0.659581 0.643368 0.363164 Na\n0.702958 0.548212 0.735912 Na\n0.297042 0.451788 0.264088 Na\n0.000000 0.000000 0.000000 Na\n0.832658 0.253016 0.206326 Cu\n0.167342 0.746984 0.793674 Cu\n0.500000 0.000000 0.500000 Cu\n0.260161 0.310877 0.979104 As\n0.739839 0.689123 0.020896 As\n0.935161 0.175831 0.574009 As\n0.064839 0.824169 0.425991 As\n0.500000 0.000000 0.000000 H\n0.930937 0.331252 0.989476 O\n0.069063 0.668748 0.010524 O\n0.771226 0.800255 0.497720 O\n0.228774 0.199745 0.502280 O\n0.276686 0.502802 0.809464 O\n0.723314 0.497198 0.190536 O\n0.574850 0.742311 0.847933 O\n0.425150 0.257689 0.152067 O\n0.975424 0.991147 0.755274 O\n0.024576 0.008853 0.244726 O\n0.785765 0.364267 0.594359 O\n0.214235 0.635733 0.405641 O\n0.737912 0.161279 0.434190 O\n0.262088 0.838721 0.565810 O\n0.369616 0.150673 0.909336 O\n0.630384 0.849327 0.090664 O\n",
"nsites": 29,
"nelements": 5,
"elements": [
"Na",
"Cu",
"As",
"H",
"O"
],
"chemical_system": "As-Cu-H-Na-O",
"density": 3.782158746906094,
"density_atomic": 0.07660278835713943,
"volume": 378.5762975728178,
"volume_molar": 7.8615163875281215,
"formula_full": "Na5 Cu3 As4 H1 O16",
"formula_reduced": "Na5Cu3As4HO16",
"formula_anonymous": "AB3C4D5E16",
"energy": -169.54631732,
"energy_per_atom": -5.846424735172414,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.55431732,
"band_gap": 0.5751999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0013074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.741000Z",
"spacegroup": 2
},
{
"id": "mp-1212184",
"created_at": "2022-09-04T14:42:58.191168Z",
"structure_string": "Mn24 Zn12 Si4 As8 O80\n1.0\n0.000000 8.546223 -0.000000\n0.000000 0.000000 11.501489\n15.096000 -4.273112 0.000000\nMn Zn Si As O\n24 12 4 8 80\ndirect\n0.098126 0.000000 0.196252 Mn\n0.901874 0.000000 0.803748 Mn\n0.401874 0.500000 0.803748 Mn\n0.598126 0.500000 0.196252 Mn\n0.410040 0.133826 0.309470 Mn\n0.589960 0.866174 0.690530 Mn\n0.089960 0.633826 0.690530 Mn\n0.600571 0.366174 0.690530 Mn\n0.910040 0.366174 0.309470 Mn\n0.399429 0.633826 0.309470 Mn\n0.899429 0.866174 0.309470 Mn\n0.100571 0.133826 0.690530 Mn\n0.198411 0.000000 0.396823 Mn\n0.801589 0.000000 0.603177 Mn\n0.301589 0.500000 0.603177 Mn\n0.698411 0.500000 0.396823 Mn\n0.312730 0.124233 0.096187 Mn\n0.687270 0.875767 0.903813 Mn\n0.187270 0.624233 0.903813 Mn\n0.716542 0.375767 0.903813 Mn\n0.812730 0.375767 0.096187 Mn\n0.283458 0.624233 0.096187 Mn\n0.783458 0.875767 0.096187 Mn\n0.216542 0.124233 0.903813 Mn\n0.402674 0.379017 0.000000 Zn\n0.597326 0.620983 1.000000 Zn\n0.097326 0.879017 1.000000 Zn\n0.902674 0.120983 0.000000 Zn\n0.434177 0.115383 0.592034 Zn\n0.565823 0.884617 0.407966 Zn\n0.065823 0.615383 0.407966 Zn\n0.342142 0.384617 0.407966 Zn\n0.934177 0.384617 0.592034 Zn\n0.657858 0.615383 0.592034 Zn\n0.157858 0.884617 0.592034 Zn\n0.842142 0.115383 0.407966 Zn\n0.636694 0.250000 0.500000 Si\n0.363306 0.750000 0.500000 Si\n0.863306 0.750000 0.500000 Si\n0.136694 0.250000 0.500000 Si\n0.212742 0.364926 0.198047 As\n0.787258 0.635074 0.801953 As\n0.287258 0.864926 0.801953 As\n0.514695 0.135074 0.801953 As\n0.712742 0.135074 0.198047 As\n0.485305 0.864926 0.198047 As\n0.985305 0.635074 0.198047 As\n0.014695 0.364926 0.801953 As\n0.743982 0.128318 0.505476 O\n0.256018 0.871682 0.494524 O\n0.756018 0.628318 0.494524 O\n0.738507 0.371682 0.494524 O\n0.243982 0.371682 0.505476 O\n0.261493 0.628318 0.505476 O\n0.761493 0.871682 0.505476 O\n0.238507 0.128318 0.494524 O\n0.347396 0.247247 0.204689 O\n0.652604 0.752753 0.795311 O\n0.152604 0.747247 0.795311 O\n0.642707 0.252753 0.795311 O\n0.847396 0.252753 0.204689 O\n0.357293 0.747247 0.204689 O\n0.857293 0.752753 0.204689 O\n0.142707 0.247247 0.795311 O\n0.051586 0.364022 0.108068 O\n0.948414 0.635978 0.891932 O\n0.448414 0.864022 0.891932 O\n0.443517 0.135978 0.891932 O\n0.551586 0.135978 0.108068 O\n0.556483 0.864022 0.108068 O\n0.056483 0.635978 0.108068 O\n0.943517 0.364022 0.891932 O\n0.177524 0.106872 0.298976 O\n0.822476 0.893128 0.701024 O\n0.322476 0.606872 0.701024 O\n0.378548 0.393128 0.701024 O\n0.677524 0.393128 0.298976 O\n0.621452 0.606872 0.298976 O\n0.121452 0.893128 0.298976 O\n0.878548 0.106872 0.701024 O\n0.422411 0.014677 0.395715 O\n0.577589 0.985323 0.604285 O\n0.077589 0.514677 0.604285 O\n0.526697 0.485323 0.604285 O\n0.922411 0.485323 0.395715 O\n0.473303 0.514677 0.395715 O\n0.973303 0.985323 0.395715 O\n0.026697 0.014677 0.604285 O\n0.359910 0.130148 0.703320 O\n0.640090 0.869852 0.296680 O\n0.140090 0.630148 0.296680 O\n0.156590 0.369852 0.296680 O\n0.859910 0.369852 0.703320 O\n0.843410 0.630148 0.703320 O\n0.343410 0.869852 0.703320 O\n0.656590 0.130148 0.296680 O\n0.095920 0.113598 0.106544 O\n0.904080 0.886402 0.893456 O\n0.404080 0.613598 0.893456 O\n0.489376 0.386402 0.893456 O\n0.595920 0.386402 0.106544 O\n0.510624 0.613598 0.106544 O\n0.010624 0.886402 0.106544 O\n0.989376 0.113598 0.893456 O\n0.273926 0.236705 1.000000 O\n0.726074 0.763295 0.000000 O\n0.226074 0.736705 0.000000 O\n0.773926 0.263295 1.000000 O\n0.257811 0.012402 0.000000 O\n0.742189 0.987598 1.000000 O\n0.242189 0.512402 1.000000 O\n0.757811 0.487598 0.000000 O\n0.486357 0.251730 0.409919 O\n0.513643 0.748270 0.590081 O\n0.013643 0.751730 0.590081 O\n0.576438 0.248270 0.590081 O\n0.986357 0.248270 0.409919 O\n0.423562 0.751730 0.409919 O\n0.923562 0.748270 0.409919 O\n0.076438 0.251730 0.590081 O\n0.636732 0.010826 0.804470 O\n0.363268 0.989174 0.195530 O\n0.863268 0.510826 0.195530 O\n0.332262 0.489174 0.195530 O\n0.136732 0.489174 0.804470 O\n0.667738 0.510826 0.804470 O\n0.167738 0.989174 0.804470 O\n0.832262 0.010826 0.195530 O\n",
"nsites": 128,
"nelements": 5,
"elements": [
"Mn",
"Zn",
"Si",
"As",
"O"
],
"chemical_system": "As-Mn-O-Si-Zn",
"density": 4.582707591655222,
"density_atomic": 0.08626205365135918,
"volume": 1483.8505992140053,
"volume_molar": 6.981216543185224,
"formula_full": "Mn24 Zn12 Si4 As8 O80",
"formula_reduced": "Mn6Zn3Si(AsO10)2",
"formula_anonymous": "AB2C3D6E20",
"energy": -933.91596464,
"energy_per_atom": -7.29621847375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -838.92396464,
"band_gap": 0.0059999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 87.9999989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.183000Z",
"spacegroup": 64
},
{
"id": "mp-1216221",
"created_at": "2022-09-04T14:42:58.981209Z",
"structure_string": "Y6 Ag1 Ge2 S14\n1.0\n4.939445 -8.555370 0.000000\n4.939445 8.555370 0.000000\n0.000000 0.000000 5.802340\nY Ag Ge S\n6 1 2 14\ndirect\n0.024080 0.469225 0.255153 Y\n0.530775 0.554855 0.255153 Y\n0.445145 0.975920 0.255153 Y\n0.309625 0.198875 0.755042 Y\n0.801125 0.110750 0.755042 Y\n0.889250 0.690375 0.755042 Y\n0.666667 0.333333 0.537345 Ag\n0.000000 0.000000 0.179127 Ge\n0.333333 0.666667 0.673291 Ge\n0.000000 0.000000 0.558730 S\n0.333333 0.666667 0.052595 S\n0.928634 0.433641 0.791851 S\n0.566359 0.494993 0.791851 S\n0.505007 0.071366 0.791851 S\n0.404311 0.230230 0.296782 S\n0.769770 0.174081 0.296782 S\n0.825919 0.595689 0.296782 S\n0.187150 0.756383 0.510727 S\n0.243617 0.430767 0.510727 S\n0.569233 0.812850 0.510727 S\n0.147557 0.911487 0.015756 S\n0.088513 0.236070 0.015756 S\n0.763930 0.852443 0.015756 S\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Y",
"Ag",
"Ge",
"S"
],
"chemical_system": "Ag-Ge-S-Y",
"density": 4.183496137029126,
"density_atomic": 0.046900526303192115,
"volume": 490.399614096326,
"volume_molar": 12.840241324946764,
"formula_full": "Y6 Ag1 Ge2 S14",
"formula_reduced": "Y6Ag(GeS7)2",
"formula_anonymous": "AB2C6D14",
"energy": -148.27481181,
"energy_per_atom": -6.4467309482608695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.23281181,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0050804,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.635000Z",
"spacegroup": 143
},
{
"id": "mp-1100868",
"created_at": "2022-09-04T14:42:58.992649Z",
"structure_string": "Y1 Cu1 Te2\n1.0\n-2.178988 -3.774329 -0.000086\n-2.179078 3.774381 0.000010\n-0.000122 -0.000089 -6.900569\nY Cu Te\n1 1 2\ndirect\n0.000017 0.000012 0.990561 Y\n0.333341 0.666661 0.365326 Cu\n0.333387 0.666698 0.745139 Te\n0.666655 0.333329 0.264974 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Cu",
"Te"
],
"chemical_system": "Cu-Te-Y",
"density": 5.963717512699817,
"density_atomic": 0.035240214243371266,
"volume": 113.50668790988992,
"volume_molar": 17.088831294868683,
"formula_full": "Y1 Cu1 Te2",
"formula_reduced": "YCuTe2",
"formula_anonymous": "ABC2",
"energy": -21.26196732,
"energy_per_atom": -5.31549183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.41796732,
"band_gap": 0.6041999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005155,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.778000Z",
"spacegroup": 156
},
{
"id": "mp-1374245",
"created_at": "2022-09-04T14:42:58.994445Z",
"structure_string": "Ca4 Cu2 Ir2 O12\n1.0\n4.680233 4.511278 0.000000\n-4.680233 4.511278 0.000000\n0.000000 0.261620 6.481726\nCa Cu Ir O\n4 2 2 12\ndirect\n0.600687 0.399313 0.000000 Ca\n0.405749 0.594251 0.500000 Ca\n0.740133 0.888953 0.125385 Ca\n0.111047 0.259867 0.874615 Ca\n0.836382 0.163618 0.500000 Cu\n0.186653 0.813347 0.000000 Cu\n0.497519 0.999706 0.737975 Ir\n0.000294 0.502481 0.262025 Ir\n0.881446 0.210538 0.205129 O\n0.789462 0.118554 0.794871 O\n0.106885 0.787540 0.286753 O\n0.212460 0.893115 0.713247 O\n0.027183 0.386098 0.542764 O\n0.613902 0.972817 0.457236 O\n0.971020 0.608402 0.967972 O\n0.391598 0.028980 0.032028 O\n0.708645 0.573194 0.300608 O\n0.426806 0.291355 0.699392 O\n0.277331 0.434869 0.178423 O\n0.565131 0.722669 0.821577 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"Ir",
"O"
],
"chemical_system": "Ca-Cu-Ir-O",
"density": 5.240709095272291,
"density_atomic": 0.07307053155513454,
"volume": 273.7081498429942,
"volume_molar": 8.241545027568415,
"formula_full": "Ca4 Cu2 Ir2 O12",
"formula_reduced": "Ca2CuIrO6",
"formula_anonymous": "ABC2D6",
"energy": -131.63538532,
"energy_per_atom": -6.581769266,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.39138532,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0103056,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.296000Z",
"spacegroup": 5
},
{
"id": "mp-1030750",
"created_at": "2022-09-04T14:42:58.994032Z",
"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n1.671574 -2.895250 0.000000\n1.671574 2.895250 0.000000\n0.000000 0.000000 38.028330\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.333333 0.666667 0.331686 Te\n0.333333 0.666667 0.231951 Te\n0.333333 0.666667 0.093876 Mo\n0.333333 0.666667 0.469674 Mo\n0.666667 0.333333 0.281824 Mo\n0.666667 0.333333 0.657538 W\n0.333333 0.666667 0.701517 Se\n0.666667 0.333333 0.050119 Se\n0.666667 0.333333 0.137676 Se\n0.333333 0.666667 0.613539 Se\n0.666667 0.333333 0.429758 S\n0.666667 0.333333 0.509589 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 4.99322449199775,
"density_atomic": 0.03260110486432222,
"volume": 368.08568451716746,
"volume_molar": 18.472198365861125,
"formula_full": "Te2 Mo3 W1 Se4 S2",
"formula_reduced": "Te2Mo3W(Se2S)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -84.41062946,
"energy_per_atom": -7.034219121666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.67262946,
"band_gap": 0.5861000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.615000Z",
"spacegroup": 156
},
{
"id": "mp-1206561",
"created_at": "2022-09-04T14:42:59.002549Z",
"structure_string": "Rb2 Sc2 Br6\n1.0\n0.000000 0.000000 -6.214784\n-3.947243 -6.836826 0.000000\n-3.947243 6.836826 0.000000\nRb Sc Br\n2 2 6\ndirect\n0.250000 0.666667 0.333333 Rb\n0.750000 0.333333 0.666667 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.000000 Sc\n0.750000 0.833410 0.166590 Br\n0.250000 0.166590 0.833410 Br\n0.750000 0.333179 0.166590 Br\n0.250000 0.666821 0.833410 Br\n0.750000 0.833410 0.666821 Br\n0.250000 0.166590 0.333179 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Sc",
"Br"
],
"chemical_system": "Br-Rb-Sc",
"density": 3.6646766208696,
"density_atomic": 0.029812306328313068,
"volume": 335.4319484669622,
"volume_molar": 20.20018409069112,
"formula_full": "Rb2 Sc2 Br6",
"formula_reduced": "RbScBr3",
"formula_anonymous": "ABC3",
"energy": -44.18660070999999,
"energy_per_atom": -4.418660071,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.98260071,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2606449,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.591000Z",
"spacegroup": 194
},
{
"id": "mp-1094201",
"created_at": "2022-09-04T14:42:59.019298Z",
"structure_string": "La4 Mg2\n1.0\n6.160918 -3.108297 0.000000\n6.160918 3.108297 0.000000\n4.592725 0.000000 5.150271\nLa Mg\n4 2\ndirect\n0.000000 0.677984 0.322016 La\n0.677984 0.322016 0.000000 La\n0.500000 0.500000 0.500000 La\n0.322016 0.000000 0.677984 La\n0.832633 0.832633 0.832633 Mg\n0.167367 0.167367 0.167367 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"La",
"Mg"
],
"chemical_system": "La-Mg",
"density": 5.086566396808107,
"density_atomic": 0.030417480293079075,
"volume": 197.25499752736545,
"volume_molar": 19.798289345387445,
"formula_full": "La4 Mg2",
"formula_reduced": "La2Mg",
"formula_anonymous": "AB2",
"energy": -22.91326502,
"energy_per_atom": -3.8188775033333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.91326502,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017921,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.804000Z",
"spacegroup": 155
},
{
"id": "mp-1027352",
"created_at": "2022-09-04T14:42:57.784465Z",
"structure_string": "Te4 Mo3 W1 S4\n1.0\n1.678370 -2.907021 0.000000\n1.678370 2.907021 0.000000\n0.000000 0.000000 38.314883\nTe Mo W S\n4 3 1 4\ndirect\n0.000000 0.000000 0.331222 Te\n0.000000 0.000000 0.706939 Te\n0.000000 0.000000 0.232336 Te\n0.000000 0.000000 0.608148 Te\n0.000000 0.000000 0.093915 Mo\n0.333333 0.666667 0.281788 Mo\n0.333333 0.666667 0.657560 Mo\n0.000000 0.000000 0.469672 W\n0.333333 0.666667 0.054411 S\n0.333333 0.666667 0.430034 S\n0.333333 0.666667 0.133422 S\n0.333333 0.666667 0.509300 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 4.931327928335704,
"density_atomic": 0.03209577519463164,
"volume": 373.8809836257555,
"volume_molar": 18.763032590679625,
"formula_full": "Te4 Mo3 W1 S4",
"formula_reduced": "Te4Mo3WS4",
"formula_anonymous": "AB3C4D4",
"energy": -84.06950864000001,
"energy_per_atom": -7.005792386666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.36950864,
"band_gap": 0.6006999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002951,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.835000Z",
"spacegroup": 156
},
{
"id": "mp-1305682",
"created_at": "2022-09-04T14:42:57.619116Z",
"structure_string": "Li6 Mn8 Sn2 O16\n1.0\n-3.543391 -4.334024 -2.576372\n-5.369803 1.690688 -2.564621\n1.934408 0.550668 -10.600250\nLi Mn Sn O\n6 8 2 16\ndirect\n0.750440 0.749830 0.249740 Li\n0.249522 0.250328 0.749816 Li\n0.993856 0.486263 0.015243 Li\n0.506614 0.013248 0.484557 Li\n0.988862 0.498091 0.504167 Li\n0.511416 0.001943 0.995510 Li\n0.003238 0.004521 0.000613 Mn\n0.496787 0.495031 0.499643 Mn\n0.749741 0.250253 0.250201 Mn\n0.250027 0.749929 0.750220 Mn\n0.250162 0.749932 0.250245 Mn\n0.749869 0.250137 0.750058 Mn\n0.749688 0.749866 0.749933 Mn\n0.249895 0.250392 0.250098 Mn\n0.994415 0.998453 0.500203 Sn\n0.505746 0.501538 0.999903 Sn\n0.877055 0.884334 0.374627 O\n0.411574 0.371301 0.868597 O\n0.088387 0.128817 0.631310 O\n0.623262 0.615568 0.125399 O\n0.866311 0.920422 0.861940 O\n0.379611 0.372182 0.364837 O\n0.120282 0.127908 0.135169 O\n0.633499 0.579919 0.637841 O\n0.629609 0.113411 0.614650 O\n0.141053 0.616877 0.114315 O\n0.117877 0.640110 0.615813 O\n0.614798 0.141934 0.118202 O\n0.885182 0.358045 0.381886 O\n0.382100 0.859577 0.884226 O\n0.358923 0.883146 0.385822 O\n0.870199 0.386697 0.885216 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Sn",
"O"
],
"chemical_system": "Li-Mn-O-Sn",
"density": 4.7216024954069855,
"density_atomic": 0.09336441528775478,
"volume": 342.74300226027293,
"volume_molar": 6.450145637863631,
"formula_full": "Li6 Mn8 Sn2 O16",
"formula_reduced": "Li3Mn4SnO8",
"formula_anonymous": "AB3C4D8",
"energy": -238.60825161,
"energy_per_atom": -7.4565078628125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.27225161,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9842384,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.493000Z",
"spacegroup": 2
},
{
"id": "mp-767436",
"created_at": "2022-09-04T14:42:58.989807Z",
"structure_string": "P12 W8 O52\n1.0\n22.742626 0.000000 0.000000\n0.000000 6.475937 0.000000\n0.000000 5.279948 7.001142\nP W O\n12 8 52\ndirect\n0.416315 0.531086 0.852475 P\n0.703174 0.639620 0.585981 P\n0.203174 0.360380 0.914019 P\n0.901210 0.980544 0.297598 P\n0.401210 0.019456 0.202402 P\n0.916315 0.468914 0.647525 P\n0.083685 0.531086 0.352475 P\n0.598790 0.980544 0.797598 P\n0.098790 0.019456 0.702402 P\n0.796826 0.639620 0.085981 P\n0.296826 0.360380 0.414019 P\n0.583685 0.468914 0.147525 P\n0.293958 0.744492 0.544816 W\n0.562453 0.550492 0.725588 W\n0.062453 0.449508 0.774412 W\n0.793958 0.255508 0.955184 W\n0.206042 0.744492 0.044816 W\n0.937547 0.550492 0.225588 W\n0.437547 0.449508 0.274412 W\n0.706042 0.255508 0.455184 W\n0.193110 0.431711 0.052418 O\n0.932021 0.189992 0.292709 O\n0.373472 0.680428 0.683685 O\n0.578731 0.371980 0.028278 O\n0.885754 0.755370 0.514925 O\n0.440105 0.123615 0.282271 O\n0.262009 0.496718 0.806064 O\n0.475071 0.491183 0.790581 O\n0.654283 0.546808 0.731033 O\n0.709726 0.936937 0.464904 O\n0.057875 0.271056 0.020756 O\n0.154283 0.453192 0.768967 O\n0.975071 0.508817 0.709419 O\n0.762009 0.503282 0.693936 O\n0.839450 0.064256 0.198231 O\n0.385754 0.244630 0.985075 O\n0.725708 0.183863 0.062269 O\n0.225708 0.816137 0.437731 O\n0.339450 0.935744 0.301769 O\n0.873472 0.319572 0.816315 O\n0.557875 0.728944 0.479244 O\n0.209726 0.063063 0.035096 O\n0.306890 0.431711 0.552418 O\n0.940105 0.876385 0.217729 O\n0.078731 0.628020 0.471722 O\n0.567979 0.189992 0.792709 O\n0.432021 0.810008 0.207291 O\n0.921269 0.371980 0.528278 O\n0.059895 0.123615 0.782271 O\n0.693110 0.568289 0.447582 O\n0.790274 0.936937 0.964904 O\n0.442125 0.271056 0.520756 O\n0.126528 0.680428 0.183685 O\n0.660550 0.064256 0.698231 O\n0.774292 0.183863 0.562269 O\n0.274292 0.816137 0.937731 O\n0.614246 0.755370 0.014925 O\n0.160550 0.935744 0.801769 O\n0.237991 0.496718 0.306064 O\n0.024929 0.491183 0.290581 O\n0.845717 0.546808 0.231033 O\n0.942125 0.728944 0.979244 O\n0.290274 0.063063 0.535096 O\n0.345717 0.453192 0.268967 O\n0.524929 0.508817 0.209419 O\n0.737991 0.503282 0.193936 O\n0.559895 0.876385 0.717729 O\n0.114246 0.244630 0.485075 O\n0.421269 0.628020 0.971722 O\n0.626528 0.319572 0.316315 O\n0.067979 0.810008 0.707291 O\n0.806890 0.568289 0.947582 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"P",
"W",
"O"
],
"chemical_system": "O-P-W",
"density": 4.306843777927993,
"density_atomic": 0.06982651794450198,
"volume": 1031.1268858805977,
"volume_molar": 8.624432289157522,
"formula_full": "P12 W8 O52",
"formula_reduced": "P3W2O13",
"formula_anonymous": "A2B3C13",
"energy": -600.4114791,
"energy_per_atom": -8.339048320833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -529.1834791,
"band_gap": 2.1009,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.338494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.611000Z",
"spacegroup": 14
},
{
"id": "mp-1306573",
"created_at": "2022-09-04T14:42:59.735488Z",
"structure_string": "Li4 Nb4 V4 O16\n1.0\n-3.087246 5.331050 -0.008585\n-3.083537 1.771025 5.027901\n9.234405 1.753209 5.024388\nLi Nb V O\n4 4 4 16\ndirect\n0.132093 0.943387 0.190990 Li\n0.126664 0.442084 0.690495 Li\n0.873333 0.557920 0.309509 Li\n0.867919 0.056621 0.809017 Li\n0.499986 0.999975 0.499988 Nb\n0.499989 0.500001 0.999993 Nb\n0.491313 0.747596 0.750147 Nb\n0.508625 0.252400 0.249825 Nb\n0.999994 0.499972 0.000003 V\n0.500025 0.499972 0.500000 V\n0.999982 0.000023 0.500000 V\n0.500017 0.999988 0.999995 V\n0.269050 0.879359 0.391303 O\n0.262082 0.382549 0.893879 O\n0.268912 0.637887 0.629275 O\n0.259983 0.155835 0.123023 O\n0.740026 0.844221 0.876963 O\n0.731108 0.362115 0.370716 O\n0.737933 0.617448 0.106134 O\n0.730983 0.120600 0.608744 O\n0.271976 0.097520 0.623586 O\n0.259291 0.601594 0.120675 O\n0.718268 0.650142 0.622726 O\n0.725212 0.139550 0.122758 O\n0.740690 0.398451 0.879321 O\n0.728017 0.902490 0.376419 O\n0.274836 0.860452 0.877253 O\n0.281691 0.349848 0.377263 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Nb",
"V",
"O"
],
"chemical_system": "Li-Nb-O-V",
"density": 4.32262101875946,
"density_atomic": 0.08483775405821624,
"volume": 330.04174038820275,
"volume_molar": 7.098420776046907,
"formula_full": "Li4 Nb4 V4 O16",
"formula_reduced": "LiNbVO4",
"formula_anonymous": "ABCD4",
"energy": -237.94301085,
"energy_per_atom": -8.497964673214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.15101085,
"band_gap": 0.0596999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0117745,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.168000Z",
"spacegroup": 2
}
]
}