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{
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{
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"structure_string": "Na6 Ti2 Cl12\n1.0\n0.000000 6.578971 -0.014336\n7.072681 0.000000 0.000000\n0.000000 -6.535261 -9.720965\nNa Ti Cl\n6 2 12\ndirect\n0.286556 0.090102 0.751882 Na\n0.713445 0.590102 0.748119 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.713445 0.909898 0.248118 Na\n0.286556 0.409898 0.251882 Na\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.094935 0.047092 0.231612 Cl\n0.905066 0.547092 0.268389 Cl\n0.768807 0.205452 0.429314 Cl\n0.231194 0.705452 0.070687 Cl\n0.231194 0.794547 0.570687 Cl\n0.632288 0.674191 0.435181 Cl\n0.367713 0.325809 0.564820 Cl\n0.367712 0.174191 0.064820 Cl\n0.632289 0.825809 0.935181 Cl\n0.094935 0.452908 0.731612 Cl\n0.768807 0.294547 0.929314 Cl\n0.905066 0.952908 0.768389 Cl\n",
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"structure_string": "Li18 Ta6 O24\n1.0\n6.016368 0.000000 0.000000\n0.000000 5.873939 -1.408941\n0.000000 -0.014448 12.821677\nLi Ta O\n18 6 24\ndirect\n0.123037 0.173735 0.091646 Li\n0.119907 0.500000 0.750000 Li\n0.832865 -0.000000 0.250000 Li\n0.880093 0.500000 0.250000 Li\n0.876963 0.173735 0.591646 Li\n0.374512 0.875989 0.917217 Li\n0.391324 -0.000000 0.250000 Li\n0.375129 0.324723 0.924734 Li\n0.375129 0.675277 0.575267 Li\n0.167136 -0.000000 0.750000 Li\n0.624871 0.675277 0.075266 Li\n0.625488 0.124011 0.082783 Li\n0.374512 0.124011 0.582783 Li\n0.608676 -0.000000 0.750000 Li\n0.123037 0.826265 0.408354 Li\n0.624871 0.324723 0.424734 Li\n0.876963 0.826265 0.908354 Li\n0.625488 0.875989 0.417217 Li\n0.589733 0.500000 0.750000 Ta\n0.122951 0.699211 0.083548 Ta\n0.877049 0.300788 0.916452 Ta\n0.410267 0.500000 0.250000 Ta\n0.877049 0.699211 0.583548 Ta\n0.122951 0.300788 0.416452 Ta\n0.885266 0.091836 0.412020 O\n0.112113 0.429032 0.575393 O\n0.114734 0.908164 0.587980 O\n0.640491 0.565185 0.908848 O\n0.887887 0.429032 0.075393 O\n0.860926 0.729649 0.742353 O\n0.114734 0.091836 0.912021 O\n0.615054 0.258567 0.245253 O\n0.139075 0.270350 0.257648 O\n0.112113 0.570967 0.924607 O\n0.384946 0.741433 0.754747 O\n0.615054 0.741433 0.254747 O\n0.638034 0.095370 0.920522 O\n0.359510 0.434815 0.091152 O\n0.361967 0.904630 0.079478 O\n0.887887 0.570967 0.424607 O\n0.139075 0.729649 0.242352 O\n0.640491 0.434815 0.591152 O\n0.885266 0.908164 0.087980 O\n0.359510 0.565185 0.408848 O\n0.638034 0.904629 0.579478 O\n0.384946 0.258567 0.745253 O\n0.361967 0.095370 0.420522 O\n0.860926 0.270350 0.757648 O\n",
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"structure_string": "Nd8 Bi6\n1.0\n7.901004 -0.000000 -2.793427\n-3.950502 6.842471 -2.793427\n0.000000 0.000000 8.380281\nNd Bi\n8 6\ndirect\n0.143228 0.143228 0.143228 Nd\n0.856771 0.500000 -0.000001 Nd\n0.000000 0.856772 0.500000 Nd\n0.500000 -0.000000 0.856771 Nd\n0.000000 0.356772 0.500000 Nd\n0.500000 -0.000000 0.356772 Nd\n0.356772 0.500000 -0.000000 Nd\n0.643228 0.643228 0.643228 Nd\n0.250000 0.625000 0.375000 Bi\n0.375000 0.250000 0.625000 Bi\n0.125000 0.750000 0.875000 Bi\n0.875000 0.125000 0.749999 Bi\n0.625000 0.375000 0.250000 Bi\n0.750000 0.875000 0.124999 Bi\n",
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"nsites": 20,
"nelements": 3,
"elements": [
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],
"chemical_system": "O-S-Sb",
"density": 4.742119976664352,
"density_atomic": 0.044118286655482106,
"volume": 453.3267612176144,
"volume_molar": 13.649987831636915,
"formula_full": "Sb8 S8 O4",
"formula_reduced": "Sb2S2O",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.86639114,
"spacegroup": 2
},
{
"id": "jvasp-12508",
"created_at": "2022-09-04T14:38:16.293318Z",
"updated_at": "2022-09-04T14:38:16.293343Z",
"structure_string": "Th6 Bi8\n1.0\n7.902853 -0.000000 -2.794080\n-3.951426 6.844071 -2.794080\n-0.000000 -0.000000 8.382241\nTh Bi\n6 8\ndirect\n0.250000 0.625000 0.375000 Th\n0.375000 0.250000 0.625000 Th\n0.125000 0.750000 0.875000 Th\n0.875000 0.125000 0.750000 Th\n0.625000 0.375000 0.250000 Th\n0.749999 0.875000 0.125000 Th\n0.158629 0.158629 0.158629 Bi\n0.841371 0.500000 -0.000000 Bi\n-0.000000 0.841371 0.500000 Bi\n0.500000 0.000000 0.841371 Bi\n-0.000000 0.341371 0.500000 Bi\n0.500000 0.000000 0.341371 Bi\n0.341371 0.500000 -0.000000 Bi\n0.658628 0.658629 0.658629 Bi\n",
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"elements": [
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],
"chemical_system": "Bi-Th",
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"density_atomic": 0.03087944474302448,
"volume": 453.3760278562824,
"volume_molar": 19.502101835430096,
"formula_full": "Th6 Bi8",
"formula_reduced": "Th3Bi4",
"formula_anonymous": "A3B4",
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"spacegroup": 220
}
]
}