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{
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"results": [
{
"id": "mp-1094370",
"created_at": "2022-09-04T14:47:44.157231Z",
"structure_string": "Mg8 Ti4\n1.0\n4.970421 0.000000 0.000000\n0.000000 5.465155 0.000000\n0.000000 0.000000 9.178465\nMg Ti\n8 4\ndirect\n0.000000 0.411242 0.000000 Mg\n0.000000 0.409991 0.328280 Mg\n0.000000 0.926473 0.500000 Mg\n0.000000 0.409991 0.671720 Mg\n0.500000 0.073527 0.000000 Mg\n0.500000 0.590009 0.171720 Mg\n0.500000 0.588758 0.500000 Mg\n0.500000 0.590009 0.828280 Mg\n0.000000 0.924321 0.168229 Ti\n0.000000 0.924321 0.831771 Ti\n0.500000 0.075679 0.331771 Ti\n0.500000 0.075679 0.668229 Ti\n",
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"elements": [
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"formula_full": "Mg8 Ti4",
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"spacegroup": 59
},
{
"id": "mp-1209172",
"created_at": "2022-09-04T14:47:43.364986Z",
"structure_string": "Tb4 Sn6 Pb6 S24\n1.0\n-3.956359 0.000000 0.000000\n0.000000 0.000000 -11.690574\n0.000000 -20.548414 0.000000\nTb Sn Pb S\n4 6 6 24\ndirect\n0.500000 0.647837 0.412354 Tb\n0.500000 0.147837 0.587646 Tb\n0.500000 0.825457 0.894842 Tb\n0.500000 0.325457 0.105158 Tb\n0.000000 0.001773 0.750269 Sn\n0.000000 0.501773 0.249731 Sn\n0.000000 0.519294 0.912010 Sn\n0.000000 0.019294 0.087990 Sn\n0.000000 0.993026 0.426235 Sn\n0.000000 0.493026 0.573765 Sn\n0.500000 0.404319 0.741579 Pb\n0.500000 0.904319 0.258421 Pb\n0.500000 0.199273 0.913960 Pb\n0.500000 0.699273 0.086040 Pb\n0.500000 0.771564 0.622151 Pb\n0.500000 0.271564 0.377849 Pb\n0.000000 0.991860 0.875709 S\n0.000000 0.491860 0.124291 S\n0.000000 0.983668 0.626114 S\n0.000000 0.483668 0.373886 S\n0.000000 0.682756 0.509254 S\n0.000000 0.182756 0.490746 S\n0.500000 0.646583 0.258464 S\n0.500000 0.146583 0.741536 S\n0.500000 0.850220 0.757034 S\n0.500000 0.350220 0.242966 S\n0.500000 0.601491 0.841465 S\n0.500000 0.101491 0.158535 S\n0.500000 0.436645 0.982345 S\n0.500000 0.936645 0.017655 S\n0.500000 0.936542 0.492421 S\n0.500000 0.436542 0.507579 S\n0.000000 0.337988 0.842689 S\n0.000000 0.837988 0.157311 S\n0.000000 0.713857 0.970011 S\n0.000000 0.213857 0.029989 S\n0.000000 0.804506 0.360764 S\n0.000000 0.304506 0.639236 S\n0.000000 0.600639 0.676390 S\n0.000000 0.100639 0.323610 S\n",
"nsites": 40,
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"elements": [
"Tb",
"Sn",
"Pb",
"S"
],
"chemical_system": "Pb-S-Sn-Tb",
"density": 5.871807021369029,
"density_atomic": 0.04208721188309221,
"volume": 950.4074565716074,
"volume_molar": 14.308718707069517,
"formula_full": "Tb4 Sn6 Pb6 S24",
"formula_reduced": "Tb2Sn3(PbS4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -209.71869002,
"energy_per_atom": -5.2429672505,
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"band_gap": 0.5314000000000005,
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"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.367000Z",
"spacegroup": 26
},
{
"id": "mp-1206179",
"created_at": "2022-09-04T14:47:43.380058Z",
"structure_string": "Ba2 Pu1 Ti1 O6\n1.0\n0.000000 4.215253 4.215253\n4.215253 0.000000 4.215253\n4.215253 4.215253 0.000000\nBa Pu Ti O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Pu\n0.000000 0.000000 0.000000 Ti\n0.762137 0.237863 0.237863 O\n0.237863 0.762137 0.762137 O\n0.237863 0.762137 0.237863 O\n0.762137 0.237863 0.762137 O\n0.237863 0.237863 0.762137 O\n0.762137 0.762137 0.237863 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Pu",
"Ti",
"O"
],
"chemical_system": "Ba-O-Pu-Ti",
"density": 7.344216182813458,
"density_atomic": 0.06675734650902265,
"volume": 149.79624749836995,
"volume_molar": 9.020940877549817,
"formula_full": "Ba2 Pu1 Ti1 O6",
"formula_reduced": "Ba2PuTiO6",
"formula_anonymous": "ABC2D6",
"energy": -90.17648101999998,
"energy_per_atom": -9.017648101999999,
"energy_above_hull": null,
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"energy_uncorrected": -86.05448102,
"band_gap": 0.2333999999999996,
"is_gap_direct": true,
"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:20.886000Z",
"spacegroup": 225
},
{
"id": "mp-1041080",
"created_at": "2022-09-04T14:47:43.383132Z",
"structure_string": "Ho2 Mg2 Mn4 O12\n1.0\n5.172900 0.000000 0.000000\n0.000000 5.442324 0.000000\n0.000000 0.000000 7.520324\nHo Mg Mn O\n2 2 4 12\ndirect\n0.018097 0.682131 0.000000 Ho\n0.518097 0.317869 0.500000 Ho\n0.482940 0.187361 0.000000 Mg\n0.982940 0.812639 0.500000 Mg\n0.000029 0.244146 0.750804 Mn\n0.000029 0.244146 0.249196 Mn\n0.500029 0.755854 0.250804 Mn\n0.500029 0.755854 0.749196 Mn\n0.106331 0.193996 0.500000 O\n0.199678 0.951129 0.810955 O\n0.199678 0.951129 0.189045 O\n0.311174 0.440029 0.811445 O\n0.311174 0.440029 0.188555 O\n0.371062 0.713373 0.500000 O\n0.606331 0.806004 0.000000 O\n0.699678 0.048871 0.310955 O\n0.699678 0.048871 0.689045 O\n0.811174 0.559971 0.688555 O\n0.811174 0.559971 0.311445 O\n0.871062 0.286627 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ho",
"Mg",
"Mn",
"O"
],
"chemical_system": "Ho-Mg-Mn-O",
"density": 6.197830281101158,
"density_atomic": 0.09446587849599833,
"volume": 211.71665704508555,
"volume_molar": 6.374937549810755,
"formula_full": "Ho2 Mg2 Mn4 O12",
"formula_reduced": "HoMgMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -161.49894164,
"energy_per_atom": -8.074947082,
"energy_above_hull": null,
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"energy_uncorrected": -146.58294164,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:18.206000Z",
"spacegroup": 31
},
{
"id": "mp-1196513",
"created_at": "2022-09-04T14:47:43.396438Z",
"structure_string": "Sc12 Ge24 Ru12\n1.0\n8.177216 0.000000 0.000000\n0.000000 9.372194 0.000000\n0.000000 0.000000 10.431541\nSc Ge Ru\n12 24 12\ndirect\n0.240882 0.824267 0.450092 Sc\n0.240882 0.175733 0.549908 Sc\n0.759118 0.324267 0.049908 Sc\n0.759118 0.675733 0.950092 Sc\n0.759118 0.175733 0.549908 Sc\n0.759118 0.824267 0.450092 Sc\n0.240882 0.675733 0.950092 Sc\n0.240882 0.324267 0.049908 Sc\n0.000000 0.835494 0.178360 Sc\n0.000000 0.164506 0.821640 Sc\n0.000000 0.335494 0.321640 Sc\n0.000000 0.664506 0.678360 Sc\n0.344920 0.839201 0.180236 Ge\n0.344920 0.160799 0.819764 Ge\n0.655080 0.339201 0.319764 Ge\n0.655080 0.660799 0.680236 Ge\n0.655080 0.160799 0.819764 Ge\n0.655080 0.839201 0.180236 Ge\n0.344920 0.660799 0.680236 Ge\n0.344920 0.339201 0.319764 Ge\n0.500000 0.537320 0.117141 Ge\n0.500000 0.462680 0.882859 Ge\n0.500000 0.037320 0.382859 Ge\n0.500000 0.962680 0.617141 Ge\n0.000000 0.536746 0.117503 Ge\n0.000000 0.463254 0.882497 Ge\n0.000000 0.036746 0.382497 Ge\n0.000000 0.963254 0.617503 Ge\n0.500000 0.630265 0.404468 Ge\n0.500000 0.369735 0.595532 Ge\n0.500000 0.130265 0.095532 Ge\n0.500000 0.869735 0.904468 Ge\n0.000000 0.632736 0.398334 Ge\n0.000000 0.367264 0.601666 Ge\n0.000000 0.132736 0.101666 Ge\n0.000000 0.867264 0.898334 Ge\n0.249154 0.588859 0.238183 Ru\n0.249154 0.411141 0.761817 Ru\n0.750846 0.088859 0.261817 Ru\n0.750846 0.911141 0.738183 Ru\n0.750846 0.411141 0.761817 Ru\n0.750846 0.588859 0.238183 Ru\n0.249154 0.911141 0.738183 Ru\n0.249154 0.088859 0.261817 Ru\n0.246328 0.500000 0.500000 Ru\n0.753672 0.000000 0.000000 Ru\n0.753672 0.500000 0.500000 Ru\n0.246328 0.000000 0.000000 Ru\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Sc",
"Ge",
"Ru"
],
"chemical_system": "Ge-Ru-Sc",
"density": 7.260799317351278,
"density_atomic": 0.06004073893881278,
"volume": 799.4571827125006,
"volume_molar": 10.030091012266077,
"formula_full": "Sc12 Ge24 Ru12",
"formula_reduced": "ScGe2Ru",
"formula_anonymous": "ABC2",
"energy": -330.24343008,
"energy_per_atom": -6.88007146,
"energy_above_hull": null,
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"energy_uncorrected": -330.24343008,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:17.772000Z",
"spacegroup": 55
},
{
"id": "mp-1223707",
"created_at": "2022-09-04T14:47:43.412549Z",
"structure_string": "K2 Na4 Li2 Ti4 Mn2 Fe2 Si16 O48\n1.0\n6.380494 8.316912 0.000000\n-6.380494 8.316912 0.000000\n0.000000 4.386832 9.146573\nK Na Li Ti Mn Fe Si O\n2 4 2 4 2 2 16 48\ndirect\n0.418311 0.580565 0.750271 K\n0.580565 0.418311 0.250271 K\n0.936818 0.537592 0.802394 Na\n0.463808 0.065056 0.691165 Na\n0.065056 0.463808 0.191165 Na\n0.537592 0.936818 0.302394 Na\n0.935919 0.068154 0.745499 Li\n0.068154 0.935919 0.245499 Li\n0.141967 0.035898 0.881539 Ti\n0.035898 0.141967 0.381539 Ti\n0.664281 0.019464 0.896252 Ti\n0.019464 0.664281 0.396252 Ti\n0.966515 0.853274 0.615767 Mn\n0.853274 0.966515 0.115767 Mn\n0.977649 0.343554 0.598932 Fe\n0.343554 0.977649 0.098932 Fe\n0.260584 0.449631 0.558529 Si\n0.552848 0.738724 0.940374 Si\n0.738724 0.552848 0.440374 Si\n0.449631 0.260584 0.058529 Si\n0.252568 0.959679 0.579542 Si\n0.045139 0.744152 0.918824 Si\n0.744152 0.045139 0.418824 Si\n0.959679 0.252568 0.079542 Si\n0.705325 0.752502 0.609542 Si\n0.244219 0.295774 0.888741 Si\n0.295774 0.244219 0.388741 Si\n0.752502 0.705325 0.109542 Si\n0.708554 0.247590 0.583674 Si\n0.749480 0.295538 0.916116 Si\n0.295538 0.749480 0.416116 Si\n0.247590 0.708554 0.083674 Si\n0.812424 0.392950 0.757812 O\n0.610594 0.181675 0.747288 O\n0.181675 0.610594 0.247288 O\n0.392950 0.812424 0.257812 O\n0.094885 0.007252 0.566724 O\n0.011569 0.906402 0.921686 O\n0.906402 0.011569 0.421686 O\n0.007252 0.094885 0.066724 O\n0.873149 0.212184 0.564325 O\n0.776374 0.129916 0.928150 O\n0.129916 0.776374 0.428150 O\n0.212184 0.873149 0.064325 O\n0.290550 0.388862 0.719895 O\n0.610634 0.709530 0.779213 O\n0.709530 0.610634 0.279213 O\n0.388862 0.290550 0.219895 O\n0.061393 0.715487 0.769304 O\n0.274253 0.944309 0.736734 O\n0.944309 0.274253 0.236734 O\n0.715487 0.061393 0.269304 O\n0.100016 0.489123 0.566026 O\n0.523306 0.903168 0.924191 O\n0.903168 0.523306 0.424191 O\n0.489123 0.100016 0.066026 O\n0.322952 0.816400 0.531326 O\n0.184153 0.667258 0.976360 O\n0.667258 0.184153 0.476360 O\n0.816400 0.322952 0.031326 O\n0.661286 0.417010 0.525215 O\n0.580633 0.344972 0.977528 O\n0.344972 0.580633 0.477528 O\n0.417010 0.661286 0.025215 O\n0.659770 0.919763 0.547167 O\n0.079033 0.347754 0.958134 O\n0.347754 0.079033 0.458134 O\n0.919763 0.659770 0.047167 O\n0.655050 0.672091 0.525954 O\n0.328163 0.338662 0.973996 O\n0.338662 0.328163 0.473996 O\n0.672091 0.655050 0.025954 O\n0.869109 0.708928 0.589999 O\n0.278708 0.131706 0.901502 O\n0.131706 0.278708 0.401502 O\n0.708928 0.869109 0.089999 O\n0.073756 0.172381 0.756981 O\n0.798140 0.941186 0.777330 O\n0.941186 0.798140 0.277330 O\n0.172381 0.073756 0.256981 O\n",
"nsites": 80,
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"elements": [
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"Na",
"Li",
"Ti",
"Mn",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-K-Li-Mn-Na-O-Si-Ti",
"density": 3.1037015155838357,
"density_atomic": 0.08241099838587654,
"volume": 970.7442157830994,
"volume_molar": 7.3074478867520485,
"formula_full": "K2 Na4 Li2 Ti4 Mn2 Fe2 Si16 O48",
"formula_reduced": "KNa2LiTi2MnFe(SiO3)8",
"formula_anonymous": "ABCDE2F2G8H24",
"energy": -644.6206112599999,
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"updated_at": "2021-11-28T01:38:21.085000Z",
"spacegroup": 9
},
{
"id": "mp-1219191",
"created_at": "2022-09-04T14:47:43.422865Z",
"structure_string": "Sm3 Si3 Ni1\n1.0\n-1.991786 2.122701 8.910798\n1.991786 -2.122701 8.910798\n1.991786 2.122701 -8.910798\nSm Si Ni\n3 3 1\ndirect\n0.815297 0.315297 0.500000 Sm\n0.181653 0.681653 0.500000 Sm\n0.000523 0.000523 0.000000 Sm\n0.635957 0.135957 0.500000 Si\n0.358919 0.858919 0.500000 Si\n0.440561 0.440561 0.000000 Si\n0.567091 0.567091 0.000000 Ni\n",
"nsites": 7,
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"density": 6.545597749953311,
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"volume": 150.69820868316071,
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"formula_full": "Sm3 Si3 Ni1",
"formula_reduced": "Sm3Si3Ni",
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"energy": -41.28129443,
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"updated_at": "2021-11-28T01:38:12.303000Z",
"spacegroup": 44
},
{
"id": "mp-1102064",
"created_at": "2022-09-04T14:47:43.449519Z",
"structure_string": "Mg4 Al8\n1.0\n-2.057891 2.057891 13.068317\n2.057891 -2.057891 13.068317\n2.057891 2.057891 -13.068317\nMg Al\n4 8\ndirect\n0.831514 0.331514 0.500000 Mg\n0.918486 0.918486 0.000000 Mg\n0.668486 0.168486 0.500000 Mg\n0.081514 0.081514 0.000000 Mg\n0.000289 0.500289 0.500000 Al\n0.749711 0.749711 0.000000 Al\n0.499711 0.999711 0.500000 Al\n0.250289 0.250289 0.000000 Al\n0.169541 0.669541 0.500000 Al\n0.580459 0.580459 0.000000 Al\n0.330459 0.830459 0.500000 Al\n0.419541 0.419541 0.000000 Al\n",
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"elements": [
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"formula_full": "Mg4 Al8",
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"energy": -35.87871395,
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{
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