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{
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"structure_string": "Na2 Sc1 Cu1 F6\n1.0\n5.091839 -0.000000 2.939775\n1.697280 4.800632 2.939775\n-0.000000 -0.000000 5.879549\nNa Sc Cu F\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.499999 Cu\n0.758617 0.241383 0.241382 F\n0.241383 0.241383 0.758617 F\n0.241383 0.758617 0.758616 F\n0.241383 0.758617 0.241382 F\n0.758617 0.241383 0.758616 F\n0.758617 0.758617 0.241382 F\n",
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{
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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",
"nsites": 84,
"nelements": 4,
"elements": [
"Na",
"Si",
"Cu",
"O"
],
"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-86544",
"created_at": "2022-09-04T14:36:16.443940Z",
"updated_at": "2022-09-04T14:36:16.443960Z",
"structure_string": "Na2 Si4 Cu2 O11\n1.0\n5.183654 -0.010741 -0.685371\n-1.266495 6.179721 -0.752270\n-0.024380 -0.055703 8.354892\nNa Si Cu O\n2 4 2 11\ndirect\n0.872841 0.352955 0.193250 Na\n0.127158 0.647046 0.806749 Na\n0.408477 0.654653 0.187043 Si\n0.009663 0.134143 0.679848 Si\n0.591522 0.345348 0.812957 Si\n0.299727 0.110590 0.070608 Si\n0.990335 0.865857 0.320152 Cu\n0.700272 0.889411 0.929391 Cu\n0.768562 0.269311 0.672556 O\n0.726989 0.588697 0.896945 O\n0.231437 0.730689 0.327443 O\n0.001178 0.024870 0.183786 O\n0.715511 0.674847 0.279836 O\n0.402324 0.824879 0.053044 O\n0.597674 0.175121 0.946956 O\n0.000000 0.000000 0.500000 O\n0.284487 0.325153 0.720163 O\n-0.001179 0.975130 0.816214 O\n0.273009 0.411303 0.103055 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
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"Cu",
"O"
],
"chemical_system": "Cu-Na-O-Si",
"density": 2.867949183856907,
"density_atomic": 0.0711200141493506,
"volume": 267.15405258638424,
"volume_molar": 8.467575311998147,
"formula_full": "Na2 Si4 Cu2 O11",
"formula_reduced": "Na2Cu2Si4O11",
"formula_anonymous": "A2B2C4D11",
"energy_above_hull": 2.3215416736842105,
"spacegroup": 1
}
]
}