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{
"id": "mp-1341170",
"created_at": "2022-09-04T14:48:12.337002Z",
"structure_string": "Ca4 Sb2 W2 O12\n1.0\n8.111246 0.000000 0.000000\n0.000000 5.708633 0.000000\n0.000000 0.149816 5.900514\nCa Sb W O\n4 2 2 12\ndirect\n0.750000 0.485851 0.559356 Ca\n0.250000 0.514149 0.440644 Ca\n0.750000 0.998728 0.050747 Ca\n0.250000 0.001272 0.949253 Ca\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 W\n0.000000 0.500000 0.000000 W\n0.443971 0.656064 0.711289 O\n0.058413 0.794493 0.174273 O\n0.943971 0.343936 0.288711 O\n0.558413 0.205507 0.825727 O\n0.441587 0.794493 0.174273 O\n0.941587 0.205507 0.825727 O\n0.250000 0.125021 0.556957 O\n0.056029 0.656064 0.711289 O\n0.750000 0.603988 0.954642 O\n0.556029 0.343936 0.288711 O\n0.750000 0.874979 0.443043 O\n0.250000 0.396012 0.045358 O\n",
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{
"id": "mp-978252",
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"structure_string": "Ce4 Zn34\n1.0\n8.987076 0.000086 0.000190\n-4.493464 7.782867 -0.000181\n0.000183 -0.000092 8.808028\nCe Zn\n4 34\ndirect\n0.333275 0.666671 0.749996 Ce\n0.666701 0.333316 0.250005 Ce\n0.999960 0.999970 0.250009 Ce\n0.000032 0.000024 0.749992 Ce\n0.329841 0.959661 0.250002 Zn\n0.669968 0.040197 0.749994 Zn\n0.040305 0.370130 0.249992 Zn\n0.629830 0.670128 0.250010 Zn\n0.370247 0.330067 0.749984 Zn\n0.959791 0.629771 0.750011 Zn\n0.370237 0.040187 0.750003 Zn\n0.669935 0.629780 0.749992 Zn\n0.959790 0.330012 0.750002 Zn\n0.040314 0.670165 0.250006 Zn\n0.329855 0.370177 0.250011 Zn\n0.629842 0.959684 0.249992 Zn\n0.499975 0.999961 0.999915 Zn\n0.499955 0.999918 0.500090 Zn\n0.000071 0.500036 0.999911 Zn\n0.499953 0.500048 0.999907 Zn\n0.499958 0.500036 0.500077 Zn\n0.000055 0.500032 0.500094 Zn\n0.333338 0.666686 0.100663 Zn\n0.666671 0.333324 0.600810 Zn\n0.666676 0.333354 0.899178 Zn\n0.333315 0.666661 0.399354 Zn\n0.162087 0.324192 0.977896 Zn\n0.837947 0.675891 0.477914 Zn\n0.675811 0.837927 0.977919 Zn\n0.162081 0.837912 0.977868 Zn\n0.837946 0.162056 0.477910 Zn\n0.324125 0.162058 0.477913 Zn\n0.837958 0.675872 0.022082 Zn\n0.837950 0.162058 0.022104 Zn\n0.324121 0.162049 0.022073 Zn\n0.675821 0.837910 0.522086 Zn\n0.162085 0.837901 0.522124 Zn\n0.162074 0.324173 0.522111 Zn\n",
"nsites": 38,
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"elements": [
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"chemical_system": "Ce-Zn",
"density": 7.504762179030241,
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"volume": 616.0828352147056,
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"formula_full": "Ce4 Zn34",
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"spacegroup": 194
},
{
"id": "mp-1225558",
"created_at": "2022-09-04T14:48:12.349050Z",
"structure_string": "Er1 Co3 Ni2\n1.0\n2.406444 -4.168083 0.000000\n2.406444 4.168083 0.000000\n0.000000 0.000000 4.027290\nEr Co Ni\n1 3 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.666667 0.333333 0.000000 Ni\n0.333333 0.666667 0.000000 Ni\n",
"nsites": 6,
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"elements": [
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"Co",
"Ni"
],
"chemical_system": "Co-Er-Ni",
"density": 9.4844988159323,
"density_atomic": 0.07426706013410803,
"volume": 80.78951811429559,
"volume_molar": 8.10876416694763,
"formula_full": "Er1 Co3 Ni2",
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"formula_anonymous": "AB2C3",
"energy": -38.683406,
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"spacegroup": 191
},
{
"id": "mp-1222762",
"created_at": "2022-09-04T14:48:14.491325Z",
"structure_string": "La1 Pr1 Al4\n1.0\n0.000000 4.059766 4.059766\n4.059766 0.000000 4.059766\n4.059766 4.059766 0.000000\nLa Pr Al\n1 1 4\ndirect\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Pr\n0.624874 0.624874 0.125378 Al\n0.624874 0.125378 0.624874 Al\n0.125378 0.624874 0.624874 Al\n0.624874 0.624874 0.624874 Al\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Al-La-Pr",
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"density_atomic": 0.04483511091261116,
"volume": 133.82369035943051,
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"formula_full": "La1 Pr1 Al4",
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"formula_anonymous": "ABC4",
"energy": -27.66000935,
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"updated_at": "2021-11-28T01:38:41.053000Z",
"spacegroup": 216
},
{
"id": "mp-779890",
"created_at": "2022-09-04T14:48:12.064342Z",
"structure_string": "Li6 Mn3 Fe3 B6 O18\n1.0\n3.162485 0.000000 0.000000\n0.000000 8.262326 0.000000\n0.000000 0.044769 14.299157\nLi Mn Fe B O\n6 3 3 6 18\ndirect\n0.500000 0.707449 0.990891 Li\n0.500000 0.659685 0.358226 Li\n0.500000 0.634458 0.649914 Li\n0.500000 0.207596 0.490909 Li\n0.500000 0.157471 0.856721 Li\n0.500000 0.132820 0.151135 Li\n0.000000 0.808138 0.180144 Mn\n0.000000 0.365506 0.005853 Mn\n0.000000 0.307382 0.680316 Mn\n0.000000 0.864116 0.504242 Fe\n0.000000 0.824215 0.816288 Fe\n0.000000 0.324107 0.317037 Fe\n0.500000 0.997326 0.665972 B\n0.000000 0.000652 0.998676 B\n0.500000 0.001010 0.334485 B\n0.500000 0.497904 0.168033 B\n0.000000 0.502242 0.499845 B\n0.500000 0.502195 0.833309 B\n0.500000 0.988991 0.431420 O\n0.500000 0.980650 0.762917 O\n0.500000 0.861800 0.608599 O\n0.500000 0.861993 0.280265 O\n0.000000 0.846865 0.958162 O\n0.500000 0.650990 0.126430 O\n0.500000 0.653102 0.789845 O\n0.000000 0.640885 0.444133 O\n0.000000 0.516578 0.596538 O\n0.500000 0.491443 0.930104 O\n0.500000 0.482100 0.264931 O\n0.500000 0.360650 0.111805 O\n0.500000 0.361938 0.779990 O\n0.000000 0.349448 0.458228 O\n0.500000 0.151714 0.625701 O\n0.500000 0.152638 0.291684 O\n0.000000 0.137145 0.941620 O\n0.000000 0.016797 0.095629 O\n",
"nsites": 36,
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"elements": [
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"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2303743777426357,
"density_atomic": 0.09635211791042365,
"volume": 373.6295660202132,
"volume_molar": 6.250138440753991,
"formula_full": "Li6 Mn3 Fe3 B6 O18",
"formula_reduced": "Li2MnFe(BO3)2",
"formula_anonymous": "ABC2D2E6",
"energy": -280.77738028,
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"spacegroup": 6
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{
"id": "mp-16793",
"created_at": "2022-09-04T14:48:12.137544Z",
"structure_string": "Be6 Cd8 Si6 Se2 O24\n1.0\n8.611327 0.000000 0.000000\n0.000000 8.611327 0.000000\n0.000000 0.000000 8.611327\nBe Cd Si Se O\n6 8 6 2 24\ndirect\n0.250000 0.500000 0.000000 Be\n0.500000 0.000000 0.750000 Be\n0.500000 0.000000 0.250000 Be\n0.000000 0.250000 0.500000 Be\n0.000000 0.750000 0.500000 Be\n0.750000 0.500000 0.000000 Be\n0.323690 0.676310 0.323690 Cd\n0.676310 0.323690 0.323690 Cd\n0.823690 0.823690 0.176310 Cd\n0.176310 0.823690 0.823690 Cd\n0.823690 0.176310 0.823690 Cd\n0.676310 0.676310 0.676310 Cd\n0.176310 0.176310 0.176310 Cd\n0.323690 0.323690 0.676310 Cd\n0.750000 0.000000 0.500000 Si\n0.500000 0.750000 0.000000 Si\n0.500000 0.250000 0.000000 Si\n0.250000 0.000000 0.500000 Si\n0.000000 0.500000 0.250000 Si\n0.000000 0.500000 0.750000 Si\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.500000 Se\n0.855116 0.432654 0.855221 O\n0.855116 0.567346 0.144779 O\n0.432654 0.855221 0.855116 O\n0.567346 0.855221 0.144884 O\n0.855221 0.855116 0.432654 O\n0.144779 0.144884 0.432654 O\n0.355116 0.355221 0.932654 O\n0.144884 0.432654 0.144779 O\n0.144884 0.567346 0.855221 O\n0.567346 0.144779 0.855116 O\n0.432654 0.144779 0.144884 O\n0.855221 0.144884 0.567346 O\n0.144779 0.855116 0.567346 O\n0.932654 0.355116 0.355221 O\n0.355221 0.932654 0.355116 O\n0.644779 0.067346 0.355116 O\n0.932654 0.644884 0.644779 O\n0.644779 0.932654 0.644884 O\n0.067346 0.644884 0.355221 O\n0.067346 0.355116 0.644779 O\n0.355221 0.067346 0.644884 O\n0.355116 0.644779 0.067346 O\n0.644884 0.355221 0.067346 O\n0.644884 0.644779 0.932654 O\n",
"nsites": 46,
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],
"chemical_system": "Be-Cd-O-Se-Si",
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"density_atomic": 0.07203566808652903,
"volume": 638.5725463772327,
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"formula_full": "Be6 Cd8 Si6 Se2 O24",
"formula_reduced": "Be3Cd4Si3SeO12",
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"spacegroup": 218
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{
"id": "mp-29566",
"created_at": "2022-09-04T14:48:12.157572Z",
"structure_string": "Cs8 Na8 Ge16\n1.0\n9.856654 0.000000 0.000000\n0.000000 8.620402 0.000000\n0.000000 4.881649 12.563247\nCs Na Ge\n8 8 16\ndirect\n0.981575 0.491740 0.278291 Cs\n0.481575 0.508260 0.221709 Cs\n0.018425 0.508260 0.721709 Cs\n0.518425 0.491740 0.778291 Cs\n0.204028 0.653878 0.965735 Cs\n0.704028 0.346122 0.534265 Cs\n0.795972 0.346122 0.034265 Cs\n0.295972 0.653878 0.465735 Cs\n0.099670 0.053890 0.396176 Na\n0.535622 0.950845 0.684050 Na\n0.035622 0.049155 0.815950 Na\n0.400330 0.053890 0.896176 Na\n0.900330 0.946110 0.603824 Na\n0.599670 0.946110 0.103824 Na\n0.464378 0.049155 0.315950 Na\n0.964378 0.950845 0.184050 Na\n0.597783 0.763357 0.941187 Ge\n0.164830 0.188310 0.987861 Ge\n0.335170 0.188310 0.487861 Ge\n0.664830 0.811690 0.512139 Ge\n0.689656 0.781519 0.328935 Ge\n0.189656 0.218481 0.171065 Ge\n0.310344 0.218481 0.671065 Ge\n0.810344 0.781519 0.828935 Ge\n0.776829 0.055294 0.354439 Ge\n0.402217 0.236643 0.058813 Ge\n0.902217 0.763357 0.441187 Ge\n0.723171 0.055294 0.854439 Ge\n0.223171 0.944706 0.645561 Ge\n0.276829 0.944706 0.145561 Ge\n0.835170 0.811690 0.012139 Ge\n0.097783 0.236643 0.558813 Ge\n",
"nsites": 32,
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],
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"volume": 1067.4779895122135,
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"formula_full": "Cs8 Na8 Ge16",
"formula_reduced": "CsNaGe2",
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"energy": -97.89618673,
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{
"id": "mp-766179",
"created_at": "2022-09-04T14:48:12.158301Z",
"structure_string": "Li4 Si12 Bi4 O32\n1.0\n6.464920 4.273727 0.000000\n-6.464920 4.273727 0.000000\n0.000000 2.613248 12.691369\nLi Si Bi O\n4 12 4 32\ndirect\n0.586946 0.863050 0.823445 Li\n0.863050 0.586946 0.323445 Li\n0.198007 0.065239 0.623395 Li\n0.065239 0.198007 0.123395 Li\n0.372905 0.109896 0.838017 Si\n0.935627 0.824168 0.877000 Si\n0.276113 0.448490 0.896061 Si\n0.109896 0.372905 0.338017 Si\n0.552442 0.723507 0.598490 Si\n0.824168 0.935627 0.377000 Si\n0.448490 0.276113 0.396061 Si\n0.127021 0.411869 0.671362 Si\n0.884194 0.648068 0.664891 Si\n0.723507 0.552442 0.098490 Si\n0.648068 0.884194 0.164891 Si\n0.411869 0.127021 0.171362 Si\n0.643322 0.182762 0.584022 Bi\n0.806842 0.210635 0.933809 Bi\n0.182762 0.643322 0.084022 Bi\n0.210635 0.806842 0.433809 Bi\n0.165896 0.922040 0.870388 O\n0.421840 0.650089 0.913872 O\n0.569341 0.884499 0.671895 O\n0.423810 0.166322 0.708793 O\n0.527450 0.051603 0.889652 O\n0.362015 0.288249 0.890527 O\n0.841916 0.976843 0.872391 O\n0.650089 0.421840 0.413872 O\n0.922040 0.165896 0.370388 O\n0.166322 0.423810 0.208793 O\n0.884499 0.569341 0.171895 O\n0.066763 0.211508 0.636774 O\n0.670771 0.594931 0.632857 O\n0.051603 0.527449 0.389652 O\n0.651202 0.850552 0.479988 O\n0.388919 0.101598 0.499923 O\n0.927724 0.455865 0.667649 O\n0.976843 0.841916 0.372391 O\n0.288249 0.362015 0.390527 O\n0.878545 0.706390 0.780462 O\n0.156544 0.433033 0.795242 O\n0.325024 0.587463 0.596585 O\n0.056079 0.814073 0.582511 O\n0.211508 0.066763 0.136774 O\n0.594931 0.670771 0.132857 O\n0.101598 0.388919 0.999923 O\n0.850552 0.651202 0.979988 O\n0.455865 0.927724 0.167649 O\n0.433033 0.156544 0.295242 O\n0.706390 0.878545 0.280462 O\n0.814073 0.056079 0.082511 O\n0.587463 0.325024 0.096585 O\n",
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"elements": [
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],
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"volume": 701.3073631526427,
"volume_molar": 8.121868571018561,
"formula_full": "Li4 Si12 Bi4 O32",
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"spacegroup": 9
},
{
"id": "mp-559521",
"created_at": "2022-09-04T14:48:12.229500Z",
"structure_string": "In1 Bi2 S4 Cl1\n1.0\n1.971382 6.301410 0.000000\n-1.971382 6.301410 0.000000\n0.000000 3.711059 7.771656\nIn Bi S Cl\n1 2 4 1\ndirect\n0.000000 0.000000 0.000000 In\n0.795659 0.795659 0.724841 Bi\n0.204341 0.204341 0.275159 Bi\n0.163400 0.163400 0.683118 S\n0.374586 0.374586 0.945921 S\n0.836600 0.836600 0.316882 S\n0.625414 0.625414 0.054079 S\n0.500000 0.500000 0.500000 Cl\n",
"nsites": 8,
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"elements": [
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"S",
"Cl"
],
"chemical_system": "Bi-Cl-In-S",
"density": 5.98980957658576,
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"volume": 193.0865795780102,
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}