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{
"id": "mp-10154",
"created_at": "2022-09-04T14:42:05.560209Z",
"structure_string": "Mn1 Sb1 Ir1\n1.0\n0.000000 3.058001 3.058001\n3.058001 0.000000 3.058001\n3.058001 3.058001 0.000000\nMn Sb Ir\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Ir\n",
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{
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"structure_string": "Y12 S18\n1.0\n4.044194 0.000000 0.000000\n0.000000 10.234052 0.000000\n0.000000 2.660591 17.470381\nY S\n12 18\ndirect\n0.250000 0.810832 0.020666 Y\n0.750000 0.189168 0.979334 Y\n0.250000 0.875490 0.430144 Y\n0.750000 0.124510 0.569856 Y\n0.250000 0.170815 0.781067 Y\n0.750000 0.829185 0.218933 Y\n0.250000 0.812735 0.720466 Y\n0.750000 0.187265 0.279534 Y\n0.250000 0.513562 0.398811 Y\n0.750000 0.486438 0.601189 Y\n0.250000 0.450447 0.115085 Y\n0.750000 0.549553 0.884915 Y\n0.250000 0.948600 0.575160 S\n0.750000 0.051400 0.424840 S\n0.250000 0.731783 0.873161 S\n0.750000 0.268217 0.126839 S\n0.250000 0.384983 0.966618 S\n0.750000 0.615017 0.033382 S\n0.250000 0.361730 0.281569 S\n0.750000 0.638270 0.718431 S\n0.250000 0.992524 0.268105 S\n0.750000 0.007476 0.731895 S\n0.250000 0.289528 0.630232 S\n0.750000 0.710472 0.369768 S\n0.250000 0.049336 0.924267 S\n0.750000 0.950664 0.075733 S\n0.250000 0.679539 0.183433 S\n0.750000 0.320461 0.816567 S\n0.250000 0.632286 0.531931 S\n0.750000 0.367714 0.468069 S\n",
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"formula_full": "Y12 S18",
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"updated_at": "2021-11-28T01:35:43.682000Z",
"spacegroup": 11
},
{
"id": "mp-1202647",
"created_at": "2022-09-04T14:42:05.561646Z",
"structure_string": "La8 Sb4 S20 Br4\n1.0\n5.515887 0.000000 0.000000\n0.000000 8.992057 0.000000\n0.000000 0.000000 18.074306\nLa Sb S Br\n8 4 20 4\ndirect\n0.250000 0.274417 0.470319 La\n0.250000 0.774417 0.029681 La\n0.750000 0.725583 0.529681 La\n0.750000 0.225583 0.970319 La\n0.250000 0.344587 0.199826 La\n0.250000 0.844587 0.300174 La\n0.750000 0.655413 0.800174 La\n0.750000 0.155413 0.699826 La\n0.750000 0.513824 0.330937 Sb\n0.750000 0.013824 0.169063 Sb\n0.250000 0.486176 0.669063 Sb\n0.250000 0.986176 0.830937 Sb\n0.061225 0.154865 0.326733 S\n0.438775 0.654865 0.173267 S\n0.561225 0.845135 0.673267 S\n0.938775 0.345135 0.826733 S\n0.938775 0.845135 0.673267 S\n0.561225 0.345135 0.826733 S\n0.438775 0.154865 0.326733 S\n0.061225 0.654865 0.173267 S\n0.750000 0.426477 0.457282 S\n0.750000 0.926477 0.042718 S\n0.250000 0.573523 0.542718 S\n0.250000 0.073523 0.957282 S\n0.250000 0.520332 0.346388 S\n0.250000 0.020332 0.153612 S\n0.750000 0.479668 0.653612 S\n0.750000 0.979668 0.846388 S\n0.750000 0.781807 0.357776 S\n0.750000 0.281807 0.142224 S\n0.250000 0.218193 0.642224 S\n0.250000 0.718193 0.857776 S\n0.250000 0.403681 0.028014 Br\n0.250000 0.903681 0.471986 Br\n0.750000 0.596319 0.971986 Br\n0.750000 0.096319 0.528014 Br\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"S",
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],
"chemical_system": "Br-La-S-Sb",
"density": 4.7404245809190515,
"density_atomic": 0.040157480615724266,
"volume": 896.4705815210842,
"volume_molar": 14.996311191997291,
"formula_full": "La8 Sb4 S20 Br4",
"formula_reduced": "La2SbS5Br",
"formula_anonymous": "ABC2D5",
"energy": -207.89765612,
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"spacegroup": 62
},
{
"id": "mp-1226628",
"created_at": "2022-09-04T14:42:47.326508Z",
"structure_string": "Ce2 Mn2 Al2\n1.0\n-3.885255 0.012167 -3.773787\n3.897422 -3.897422 0.000000\n-3.873088 -3.873088 0.000000\nCe Mn Al\n2 2 2\ndirect\n0.221798 0.110899 0.139101 Ce\n0.778202 0.889101 0.860899 Ce\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Al-Ce-Mn",
"density": 6.472312780964126,
"density_atomic": 0.05266342176945915,
"volume": 113.93107015084902,
"volume_molar": 11.435149023097454,
"formula_full": "Ce2 Mn2 Al2",
"formula_reduced": "CeMnAl",
"formula_anonymous": "ABC",
"energy": -38.91941212,
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"updated_at": "2021-11-28T01:36:06.590000Z",
"spacegroup": 74
},
{
"id": "mp-758499",
"created_at": "2022-09-04T14:42:05.917677Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.081759 0.000000 0.000000\n0.000000 6.734085 0.000000\n0.000000 0.000000 10.367894\nLi Fe Si O\n4 4 4 16\ndirect\n0.183803 0.787198 0.156780 Li\n0.683803 0.287198 0.343220 Li\n0.316197 0.787198 0.656780 Li\n0.816197 0.287198 0.843220 Li\n0.182985 0.285905 0.159509 Fe\n0.682985 0.785905 0.340491 Fe\n0.317015 0.285905 0.659509 Fe\n0.817015 0.785905 0.840491 Fe\n0.682496 0.536990 0.091873 Si\n0.182496 0.036990 0.408127 Si\n0.817504 0.536990 0.591873 Si\n0.317504 0.036990 0.908127 Si\n0.242652 0.049721 0.061876 O\n0.361263 0.524067 0.113730 O\n0.815726 0.339506 0.159694 O\n0.794805 0.734790 0.167984 O\n0.294805 0.234790 0.332016 O\n0.315726 0.839506 0.340306 O\n0.861263 0.024067 0.386270 O\n0.742652 0.549721 0.438124 O\n0.257348 0.049721 0.561876 O\n0.138737 0.524067 0.613730 O\n0.684274 0.339506 0.659694 O\n0.705195 0.734790 0.667984 O\n0.205195 0.234790 0.832016 O\n0.184274 0.839506 0.840306 O\n0.638737 0.024067 0.886270 O\n0.757348 0.549721 0.938124 O\n",
"nsites": 28,
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"elements": [
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"Si",
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"chemical_system": "Fe-Li-O-Si",
"density": 2.899283313605324,
"density_atomic": 0.07891777350406876,
"volume": 354.7996700458916,
"volume_molar": 7.63090555220684,
"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -212.96461346,
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"updated_at": "2021-11-28T01:35:34.546000Z",
"spacegroup": 33
},
{
"id": "mp-1046824",
"created_at": "2022-09-04T14:42:05.920600Z",
"structure_string": "Sr4 Y2 Al2 Co4 O14\n1.0\n-2.771711 2.863140 11.064372\n2.771711 -2.863140 11.064372\n2.771711 2.863140 -11.064372\nSr Y Al Co O\n4 2 2 4 14\ndirect\n0.819906 0.837510 0.964171 Sr\n0.180094 0.144264 0.017604 Sr\n0.626661 0.644264 0.964171 Sr\n0.373339 0.337510 0.017604 Sr\n0.500000 0.482525 0.982525 Y\n0.000000 0.982525 0.982525 Y\n0.172247 0.761872 0.434118 Al\n0.827753 0.261872 0.589625 Al\n0.922641 0.399353 0.485903 Co\n0.077359 0.563262 0.476712 Co\n0.586550 0.063262 0.485903 Co\n0.413450 0.899353 0.476712 Co\n0.910618 0.578288 0.988907 O\n0.089382 0.078288 0.667670 O\n0.713650 0.688293 0.531243 O\n0.286350 0.817592 0.974643 O\n0.342949 0.317592 0.531243 O\n0.657051 0.188293 0.974643 O\n0.150091 0.128765 0.416605 O\n0.849909 0.266514 0.978674 O\n0.787840 0.766514 0.416605 O\n0.212160 0.628765 0.978674 O\n0.377985 0.775805 0.513945 O\n0.622015 0.135960 0.397820 O\n0.238140 0.635960 0.513945 O\n0.761860 0.275805 0.397820 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Al-Co-O-Sr-Y",
"density": 4.926413245210178,
"density_atomic": 0.07402800709167107,
"volume": 351.21842423507945,
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"formula_full": "Sr4 Y2 Al2 Co4 O14",
"formula_reduced": "Sr2YAlCo2O7",
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"energy": -194.2872575,
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"spacegroup": 46
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{
"id": "mp-1213215",
"created_at": "2022-09-04T14:42:05.923407Z",
"structure_string": "Er4 Nb4 O8\n1.0\n-3.091964 3.091964 5.708868\n3.091964 -3.091964 5.708868\n3.091964 3.091964 -5.708868\nEr Nb O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Er\n0.375000 0.625000 0.750000 Er\n0.375000 0.625000 0.250000 Er\n0.375000 0.125000 0.750000 Er\n0.375000 0.125000 0.250000 Nb\n0.875000 0.125000 0.750000 Nb\n0.875000 0.125000 0.250000 Nb\n0.875000 0.625000 0.750000 Nb\n0.174856 0.412627 0.237771 O\n0.174856 0.937085 0.762229 O\n0.162627 0.424856 0.737771 O\n0.575144 0.837373 0.262229 O\n0.687085 0.424856 0.262229 O\n0.575144 0.312915 0.737771 O\n0.587373 0.825144 0.762229 O\n0.062915 0.825144 0.237771 O\n",
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"formula_full": "Er4 Nb4 O8",
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"updated_at": "2021-11-28T01:35:44.357000Z",
"spacegroup": 141
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{
"id": "mp-532650",
"created_at": "2022-09-04T14:42:05.925674Z",
"structure_string": "Ca8 Mn6 B6 C2 O30\n1.0\n5.366217 -9.294561 0.000000\n5.366217 9.294561 0.000000\n0.000000 0.000000 5.988606\nCa Mn B C O\n8 6 6 2 30\ndirect\n0.698068 0.868717 0.179964 Ca\n0.868717 0.170649 0.679964 Ca\n0.131283 0.829351 0.179964 Ca\n0.666667 0.333333 0.684685 Ca\n0.333333 0.666667 0.184685 Ca\n0.170649 0.301932 0.179964 Ca\n0.829351 0.698068 0.679964 Ca\n0.301932 0.131283 0.679964 Ca\n0.500284 0.499746 0.930538 Mn\n0.499716 0.500254 0.430538 Mn\n0.499746 0.999462 0.430538 Mn\n0.500254 0.000538 0.930538 Mn\n0.000538 0.500284 0.430538 Mn\n0.999462 0.499716 0.930538 Mn\n0.553024 0.783173 0.680487 B\n0.230148 0.446976 0.680487 B\n0.783173 0.230148 0.180487 B\n0.216827 0.769852 0.680487 B\n0.446976 0.216827 0.180487 B\n0.769852 0.553024 0.180487 B\n0.000000 0.000000 0.495470 C\n0.000000 0.000000 0.995470 C\n0.471458 0.170124 0.976511 O\n0.861922 0.950030 0.499387 O\n0.399736 0.315866 0.182461 O\n0.088108 0.138078 0.499387 O\n0.170124 0.698666 0.476511 O\n0.095758 0.474278 0.180060 O\n0.916130 0.600264 0.182461 O\n0.684134 0.083870 0.182461 O\n0.300577 0.467030 0.884541 O\n0.138078 0.049970 0.999387 O\n0.166453 0.699423 0.884541 O\n0.528542 0.829876 0.476511 O\n0.315866 0.916130 0.682461 O\n0.829876 0.301334 0.976511 O\n0.911892 0.861922 0.999387 O\n0.833547 0.300577 0.384541 O\n0.301334 0.471458 0.476511 O\n0.532970 0.833547 0.884541 O\n0.467030 0.166453 0.384541 O\n0.600264 0.684134 0.682461 O\n0.083870 0.399736 0.682461 O\n0.049970 0.911892 0.499387 O\n0.525722 0.621480 0.180060 O\n0.621480 0.095758 0.680060 O\n0.474278 0.378520 0.680060 O\n0.699423 0.532970 0.384541 O\n0.904242 0.525722 0.680060 O\n0.698666 0.528542 0.976511 O\n0.950030 0.088108 0.999387 O\n0.378520 0.904242 0.180060 O\n",
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"volume": 597.382986276016,
"volume_molar": 6.918316213429456,
"formula_full": "Ca8 Mn6 B6 C2 O30",
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"spacegroup": 173
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{
"id": "mp-674412",
"created_at": "2022-09-04T14:42:05.928086Z",
"structure_string": "Ce8 U2 O21\n1.0\n2.720197 -13.602563 0.000000\n2.720197 13.602563 0.000000\n0.000000 0.000000 5.442657\nCe U O\n8 2 21\ndirect\n0.403356 0.596644 0.000000 Ce\n0.300009 0.699991 0.500000 Ce\n0.200019 0.799981 0.000000 Ce\n0.897171 0.102829 0.500000 Ce\n0.102829 0.897171 0.500000 Ce\n0.799981 0.200019 0.000000 Ce\n0.699991 0.300009 0.500000 Ce\n0.596644 0.403356 0.000000 Ce\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 U\n0.102635 0.401663 0.247836 O\n0.000000 0.500000 0.749731 O\n0.598337 0.897365 0.752164 O\n0.500000 0.000000 0.250269 O\n0.284859 0.187412 0.736238 O\n0.401664 0.102635 0.752164 O\n0.187412 0.284859 0.263762 O\n0.284859 0.187412 0.263762 O\n0.897365 0.598337 0.247836 O\n0.812588 0.715141 0.263762 O\n0.500000 0.500000 0.000000 O\n0.102635 0.401663 0.752164 O\n0.187412 0.284859 0.736238 O\n0.812588 0.715141 0.736238 O\n0.715141 0.812588 0.736238 O\n0.715141 0.812588 0.263762 O\n0.598337 0.897365 0.247836 O\n0.500000 0.000000 0.749731 O\n0.401664 0.102635 0.247836 O\n0.000000 0.500000 0.250269 O\n0.897365 0.598337 0.752164 O\n",
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"formula_full": "Ce8 U2 O21",
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