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{
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{
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"structure_string": "Na4 Nd4 Ga16 S32\n1.0\n11.373009 0.022414 -3.159427\n-6.560341 9.290198 -3.159427\n-0.002250 -0.004354 11.846427\nNa Nd Ga S\n4 4 16 32\ndirect\n0.378501 0.621500 0.750000 Na\n0.128501 0.871499 0.250000 Na\n0.621499 0.378501 0.250000 Na\n0.871499 0.128501 0.750000 Na\n0.625000 0.375000 0.750000 Nd\n0.375000 0.625000 0.250000 Nd\n0.875000 0.125000 0.250000 Nd\n0.125000 0.875001 0.750000 Nd\n0.468652 0.968879 0.609908 Ga\n0.531348 0.031121 0.390092 Ga\n0.641257 0.641029 0.609908 Ga\n0.031121 0.531349 0.890092 Ga\n0.358971 0.358744 0.890092 Ga\n0.358744 0.358971 0.390092 Ga\n0.866797 0.861452 0.978139 Ga\n0.883312 0.388658 0.521860 Ga\n0.138549 0.133203 0.521861 Ga\n0.611343 0.116688 0.978140 Ga\n0.133203 0.138549 0.021860 Ga\n0.116688 0.611343 0.478140 Ga\n0.861452 0.866797 0.478139 Ga\n0.388658 0.883312 0.021860 Ga\n0.641029 0.641256 0.109908 Ga\n0.968879 0.468652 0.109908 Ga\n0.149893 0.152295 0.834107 S\n0.318188 0.815786 0.665893 S\n0.091701 0.419225 0.004844 S\n0.586857 0.414381 0.995156 S\n0.908299 0.580776 0.995156 S\n0.847706 0.850108 0.665893 S\n0.184214 0.681813 0.834107 S\n0.345451 0.840303 0.186505 S\n0.653798 0.658945 0.313494 S\n0.414380 0.586857 0.495156 S\n0.580776 0.908299 0.495156 S\n0.413143 0.585620 0.004844 S\n0.078008 0.406370 0.494720 S\n0.911649 0.083287 0.005279 S\n0.593631 0.921992 0.005279 S\n0.916713 0.088351 0.494720 S\n0.921993 0.593631 0.505279 S\n0.088351 0.916713 0.994721 S\n0.406370 0.078008 0.994721 S\n0.083288 0.911649 0.505280 S\n0.850107 0.847706 0.165893 S\n0.681813 0.184214 0.334107 S\n0.152294 0.149893 0.334107 S\n0.815786 0.318187 0.165893 S\n0.658945 0.653798 0.813494 S\n0.840303 0.345451 0.686505 S\n0.346203 0.341055 0.686506 S\n0.419225 0.091701 0.504844 S\n0.341055 0.346202 0.186505 S\n0.159697 0.654550 0.313494 S\n0.585620 0.413143 0.504844 S\n0.654549 0.159697 0.813494 S\n",
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{
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"structure_string": "Ti1 Cr1 Ag1 S4\n1.0\n3.474964 0.000000 0.000000\n0.000000 5.918774 0.176362\n-0.000000 0.028896 6.449928\nTi Cr Ag S\n1 1 1 4\ndirect\n0.499999 0.500000 0.500000 Ti\n-0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Ag\n-0.000000 0.327840 0.717884 S\n0.499999 0.828853 0.713511 S\n0.499999 0.171147 0.286489 S\n-0.000000 0.672161 0.282116 S\n",
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"structure_string": "Ba14 Na14 Li1 N6\n1.0\n10.725912 0.000000 6.192608\n3.575304 10.112487 6.192608\n0.000000 0.000000 12.385216\nBa Na Li N\n14 14 1 6\ndirect\n0.315446 0.894851 0.894852 Ba\n0.105149 0.684554 0.105149 Ba\n0.105149 0.105149 0.684554 Ba\n0.684553 0.105149 0.105149 Ba\n0.105149 0.105149 0.105149 Ba\n0.706876 0.293124 0.293124 Ba\n0.894851 0.894851 0.315447 Ba\n0.706876 0.293124 0.706877 Ba\n0.894851 0.315447 0.894852 Ba\n0.293123 0.293124 0.706877 Ba\n0.293123 0.706877 0.293124 Ba\n0.293123 0.706877 0.706877 Ba\n0.894851 0.894851 0.894852 Ba\n0.706876 0.706877 0.293124 Ba\n-0.000000 0.500000 0.500000 Na\n-0.000000 -0.000000 0.500000 Na\n0.500000 -0.000000 0.000000 Na\n-0.000000 0.500000 0.000000 Na\n0.500000 0.500000 0.000000 Na\n0.328950 0.328951 0.328951 Na\n0.013148 0.328951 0.328951 Na\n0.328951 0.013148 0.328951 Na\n0.986852 0.671050 0.671050 Na\n0.671049 0.671050 0.671050 Na\n0.500000 -0.000000 0.500000 Na\n0.328950 0.328951 0.013148 Na\n0.671049 0.986852 0.671050 Na\n0.671049 0.671050 0.986853 Na\n0.000000 0.000000 0.000000 Li\n0.149745 0.149745 0.850255 N\n0.850254 0.149745 0.149746 N\n0.850254 0.850255 0.149746 N\n0.850254 0.149745 0.850255 N\n0.149745 0.850255 0.850255 N\n0.149745 0.850255 0.149746 N\n",
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"structure_string": "Sr10 P6 Cl2 O24\n1.0\n4.961990 -8.594418 0.000000\n4.961990 8.594418 0.000000\n-0.000000 -0.000000 7.215029\nSr P Cl O\n10 6 2 24\ndirect\n0.990853 0.743252 0.750000 Sr\n0.333333 0.666667 0.498889 Sr\n0.333333 0.666667 0.001111 Sr\n0.256748 0.247599 0.750000 Sr\n0.247599 0.990853 0.250000 Sr\n0.752401 0.009147 0.750000 Sr\n0.743252 0.752401 0.250000 Sr\n0.666667 0.333333 0.998889 Sr\n0.666667 0.333333 0.501111 Sr\n0.009147 0.256748 0.250000 Sr\n0.372131 0.965593 0.750000 P\n0.965593 0.593461 0.250000 P\n0.406539 0.372131 0.250000 P\n0.593461 0.627869 0.750000 P\n0.627869 0.034407 0.250000 P\n0.034407 0.406539 0.750000 P\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.910436 0.644269 0.424100 O\n0.119715 0.587774 0.750000 O\n0.145112 0.664464 0.250000 O\n0.266167 0.910436 0.575900 O\n0.266167 0.910436 0.924100 O\n0.355731 0.266167 0.075900 O\n0.355731 0.266167 0.424100 O\n0.412226 0.531942 0.750000 O\n0.335537 0.480649 0.250000 O\n0.910436 0.644269 0.075900 O\n0.089564 0.355731 0.575900 O\n0.880285 0.412226 0.250000 O\n0.664464 0.519352 0.750000 O\n0.587774 0.468059 0.250000 O\n0.644269 0.733833 0.575900 O\n0.644269 0.733833 0.924100 O\n0.733833 0.089564 0.075900 O\n0.733833 0.089564 0.424100 O\n0.854888 0.335537 0.750000 O\n0.480649 0.145112 0.750000 O\n0.519352 0.854888 0.250000 O\n0.468059 0.880285 0.750000 O\n0.089564 0.355731 0.924100 O\n0.531942 0.119715 0.250000 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Sr",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-O-P-Sr",
"density": 4.093317183102736,
"density_atomic": 0.06825097450178497,
"volume": 615.3758287935005,
"volume_molar": 8.82352347927648,
"formula_full": "Sr10 P6 Cl2 O24",
"formula_reduced": "Sr5P3ClO12",
"formula_anonymous": "AB3C5D12",
"energy_above_hull": 1.9733330532142856,
"spacegroup": 176
},
{
"id": "jvasp-98206",
"created_at": "2022-09-04T14:35:46.264361Z",
"updated_at": "2022-09-04T14:35:46.264387Z",
"structure_string": "Ca4 Mn2 Al2 O10\n1.0\n5.042428 0.000000 -1.655469\n-0.597441 5.254425 -1.819758\n-0.083073 -0.127085 8.254118\nCa Mn Al O\n4 2 2 10\ndirect\n0.618398 0.079671 0.219831 Ca\n0.898567 0.359841 0.780172 Ca\n0.398567 0.920329 0.780169 Ca\n0.118394 0.640159 0.219828 Ca\n0.997975 -0.000000 -0.000000 Mn\n0.497973 0.500000 -0.000000 Mn\n0.788715 0.675946 0.499998 Al\n0.288717 0.324054 0.500002 Al\n0.735718 0.731709 0.971866 O\n0.623024 0.393424 0.500003 O\n0.235718 0.740154 0.971867 O\n0.820101 0.924759 0.706344 O\n0.113757 0.075241 0.293656 O\n0.320111 0.281600 0.706357 O\n0.613753 0.718400 0.293643 O\n0.123021 0.606576 0.499997 O\n0.263851 0.259846 0.028133 O\n0.763851 0.268291 0.028134 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.710291689594944,
"density_atomic": 0.083072228344691,
"volume": 216.67891133620168,
"volume_molar": 7.249282798834256,
"formula_full": "Ca4 Mn2 Al2 O10",
"formula_reduced": "Ca2MnAlO5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 1.9230375979310343,
"spacegroup": 46
}
]
}