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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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"structure_string": "Y4 Si4 O14\n1.0\n4.708312 0.511039 0.000000\n-0.011775 5.614642 0.000000\n0.000000 0.000000 10.901747\nY Si O\n4 4 14\ndirect\n0.112854 0.092793 0.150420 Y\n0.887147 0.907207 0.849580 Y\n0.112854 0.592793 0.349580 Y\n0.887146 0.407207 0.650420 Y\n0.640833 0.143787 0.387617 Si\n0.359167 0.356213 0.887618 Si\n0.359168 0.856213 0.612383 Si\n0.640833 0.643787 0.112383 Si\n0.382415 0.752210 0.203112 O\n0.617586 0.747789 0.703112 O\n0.617585 0.247790 0.796888 O\n0.794381 0.867415 0.051465 O\n0.500000 0.500000 0.000000 O\n0.879069 0.459171 0.182511 O\n0.120931 0.040829 0.682511 O\n0.120931 0.540829 0.817490 O\n0.879070 0.959171 0.317489 O\n0.794380 0.367416 0.448535 O\n0.205620 0.132585 0.948535 O\n0.205620 0.632584 0.551465 O\n0.500000 0.000000 0.500000 O\n0.382415 0.252210 0.296888 O\n",
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"created_at": "2022-09-04T14:36:08.300321Z",
"updated_at": "2022-09-04T14:36:08.300342Z",
"structure_string": "Na10 P6 H4 O22\n1.0\n10.698082 0.064896 -1.643838\n-0.683893 6.864147 -5.250240\n0.040453 -0.137504 6.860797\nNa P H O\n10 6 4 22\ndirect\n0.244953 0.000879 0.085108 Na\n0.755047 0.999123 0.914894 Na\n0.250493 0.583967 0.539854 Na\n0.749506 0.416035 0.460147 Na\n0.246700 0.562385 0.013936 Na\n0.753299 0.437616 0.986066 Na\n0.495715 0.779242 0.451731 Na\n0.504285 0.220759 0.548271 Na\n0.006525 0.815546 0.521070 Na\n-0.006525 0.184455 0.478932 Na\n0.027399 0.317424 0.116520 P\n0.466369 0.311426 0.110901 P\n0.972601 0.682577 0.883481 P\n0.280563 0.048348 0.623468 P\n0.719437 0.951654 0.376533 P\n0.533631 0.688575 0.889101 P\n0.500000 0.000000 0.000000 H\n0.000000 0.500000 0.000000 H\n0.975203 0.975413 0.943188 H\n0.024797 0.024589 0.056814 H\n0.807051 0.792256 0.320159 O\n0.192949 0.207746 0.679843 O\n0.871130 0.714175 0.735115 O\n0.128870 0.285827 0.264886 O\n0.065658 0.518415 0.174776 O\n0.894830 0.318619 0.175958 O\n0.934342 0.481587 0.825225 O\n0.600675 0.387069 0.156447 O\n0.105170 0.681382 0.824044 O\n0.399325 0.612933 0.843555 O\n0.581669 0.825034 0.193831 O\n0.543308 0.844151 0.841888 O\n0.378993 0.472988 0.243509 O\n0.621007 0.527013 0.756493 O\n0.758163 0.082602 0.315081 O\n0.241837 0.917400 0.684920 O\n0.680418 0.065309 0.635780 O\n0.319582 0.934693 0.364221 O\n0.418331 0.174968 0.806170 O\n0.994323 0.841744 0.178550 O\n0.456692 0.155851 0.158114 O\n0.005677 0.158257 0.821452 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Na",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P",
"density": 2.5802056979257775,
"density_atomic": 0.08456154684159271,
"volume": 496.67965604600016,
"volume_molar": 7.121606669850948,
"formula_full": "Na10 P6 H4 O22",
"formula_reduced": "Na5P3H2O11",
"formula_anonymous": "A2B3C5D11",
"energy_above_hull": 2.14017619047619,
"spacegroup": 2
}
]
}