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"structure_string": "Na8 Si16 Cu12 O48\n1.0\n7.601954 -0.000000 0.000000\n0.000000 10.284774 0.000000\n0.000000 0.000000 13.679632\nNa Si Cu O\n8 16 12 48\ndirect\n0.039923 0.750000 0.166470 Na\n0.185315 0.750000 0.486969 Na\n0.460077 0.250000 0.666470 Na\n0.814684 0.250000 0.513030 Na\n0.314684 0.250000 0.986969 Na\n0.539923 0.750000 0.333530 Na\n0.960076 0.250000 0.833530 Na\n0.685315 0.750000 0.013030 Na\n0.678923 0.035160 0.876919 Si\n0.321077 0.535160 0.123081 Si\n0.778486 0.470533 0.662350 Si\n0.221514 0.970532 0.337650 Si\n0.278486 0.029467 0.837650 Si\n0.778486 0.029467 0.662350 Si\n0.821076 0.535160 0.376919 Si\n0.721513 0.970532 0.162350 Si\n0.721513 0.529467 0.162350 Si\n0.178923 0.035160 0.623081 Si\n0.678923 0.464839 0.876919 Si\n0.178923 0.464839 0.623081 Si\n0.321077 0.964839 0.123081 Si\n0.221514 0.529467 0.337650 Si\n0.821076 0.964839 0.376919 Si\n0.278486 0.470533 0.837650 Si\n0.264121 0.250000 0.218708 Cu\n0.251388 0.750000 0.939035 Cu\n0.248612 0.250000 0.439035 Cu\n0.000000 0.500000 0.000000 Cu\n0.751388 0.750000 0.560965 Cu\n0.748611 0.250000 0.060965 Cu\n0.735878 0.750000 0.781292 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.764121 0.250000 0.281292 Cu\n0.000000 0.000000 0.000000 Cu\n0.235878 0.750000 0.718708 Cu\n0.371684 0.594973 0.405083 O\n0.371684 0.905027 0.405083 O\n0.761232 0.405423 0.773027 O\n0.206872 0.619697 0.619172 O\n0.261233 0.094577 0.726973 O\n0.970105 0.081071 0.618486 O\n0.284032 0.109388 0.533702 O\n0.268145 0.871257 0.828411 O\n0.784031 0.390611 0.966298 O\n0.261233 0.405423 0.726973 O\n0.793127 0.119697 0.380828 O\n0.128316 0.094973 0.905083 O\n0.293128 0.119697 0.119172 O\n0.784031 0.109388 0.966298 O\n0.628316 0.405027 0.594916 O\n0.029894 0.918928 0.381514 O\n0.284032 0.390611 0.533702 O\n0.470106 0.418928 0.881514 O\n0.715968 0.890611 0.466298 O\n0.731855 0.371257 0.171589 O\n0.715968 0.609388 0.466298 O\n0.768145 0.871257 0.671589 O\n0.029894 0.581071 0.381514 O\n0.238767 0.594577 0.226973 O\n0.761232 0.094577 0.773027 O\n0.793127 0.380303 0.380828 O\n0.970105 0.418928 0.618486 O\n0.731855 0.128743 0.171589 O\n0.738767 0.905422 0.273027 O\n0.231855 0.371257 0.328411 O\n0.529894 0.918928 0.118486 O\n0.706872 0.880302 0.880828 O\n0.215968 0.609388 0.033702 O\n0.706872 0.619697 0.880828 O\n0.871683 0.905027 0.094916 O\n0.238767 0.905422 0.226973 O\n0.529894 0.581071 0.118486 O\n0.738767 0.594577 0.273027 O\n0.268145 0.628743 0.828411 O\n0.470106 0.081071 0.881514 O\n0.871683 0.594973 0.094916 O\n0.628316 0.094973 0.594916 O\n0.293128 0.380303 0.119172 O\n0.768145 0.628743 0.671589 O\n0.128316 0.405027 0.905083 O\n0.231855 0.128743 0.328411 O\n0.215968 0.890611 0.033702 O\n0.206872 0.880302 0.619172 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Cu-Na-O-Si",
"density": 3.3594925843236045,
"density_atomic": 0.07853891213451696,
"volume": 1069.5335307946411,
"volume_molar": 7.667716035696576,
"formula_full": "Na8 Si16 Cu12 O48",
"formula_reduced": "Na2Cu3(SiO3)4",
"formula_anonymous": "A2B3C4D12",
"energy_above_hull": 2.23864455952381,
"spacegroup": 62
},
{
"id": "jvasp-19093",
"created_at": "2022-09-04T14:36:30.993473Z",
"updated_at": "2022-09-04T14:36:30.993503Z",
"structure_string": "Ca4 Sc8 O16\n1.0\n3.151166 0.000000 0.000000\n-0.000000 9.475965 0.000000\n0.000000 0.000000 11.144598\nCa Sc O\n4 8 16\ndirect\n0.750001 0.755481 0.652874 Ca\n0.250000 0.244519 0.347126 Ca\n0.750001 0.255481 0.847126 Ca\n0.250000 0.744519 0.152874 Ca\n0.250000 0.070674 0.112205 Sc\n0.750001 0.929327 0.887795 Sc\n0.750001 0.429327 0.612205 Sc\n0.250000 0.570674 0.387795 Sc\n0.250000 0.580193 0.893022 Sc\n0.750001 0.919807 0.393022 Sc\n0.250000 0.080193 0.606979 Sc\n0.750001 0.419807 0.106979 Sc\n0.250000 0.375958 0.975947 O\n0.250000 0.792100 0.827697 O\n0.750001 0.207901 0.172303 O\n0.750001 0.124042 0.475947 O\n0.250000 0.875958 0.524053 O\n0.750001 0.624043 0.024053 O\n0.750001 0.521817 0.783906 O\n0.750001 0.919833 0.075828 O\n0.750001 0.021816 0.716095 O\n0.250000 0.978184 0.283906 O\n0.750001 0.419833 0.424172 O\n0.250000 0.580168 0.575828 O\n0.750001 0.707901 0.327697 O\n0.250000 0.080168 0.924172 O\n0.250000 0.478184 0.216095 O\n0.250000 0.292100 0.672303 O\n",
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"elements": [
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"density_atomic": 0.08413929987146673,
"volume": 332.78147123607505,
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"formula_full": "Ca4 Sc8 O16",
"formula_reduced": "CaSc2O4",
"formula_anonymous": "AB2C4",
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"spacegroup": 62
}
]
}