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{
"id": "jvasp-40416",
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{
"id": "jvasp-57569",
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"updated_at": "2022-09-04T14:37:20.150693Z",
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{
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{
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"structure_string": "Na4 V4 F16\n1.0\n0.000000 7.660290 0.111015\n5.467316 0.000000 0.000000\n0.000000 -1.792113 -7.823710\nNa V F\n4 4 16\ndirect\n0.901157 0.243946 0.605338 Na\n0.598843 0.743947 0.394663 Na\n0.098843 0.756054 0.394663 Na\n0.401157 0.256054 0.605337 Na\n0.706266 0.748766 0.825456 V\n0.793734 0.248766 0.174545 V\n0.293734 0.251234 0.174545 V\n0.206266 0.751235 0.825456 V\n0.846827 0.495584 0.349996 F\n0.653174 -0.004416 0.650005 F\n0.170258 0.993788 0.645467 F\n0.329742 0.493788 0.354534 F\n0.829742 0.006212 0.354534 F\n0.670259 0.506213 0.645467 F\n0.262088 0.004370 0.997745 F\n0.455933 0.723882 0.824309 F\n0.737912 0.995631 0.002255 F\n0.762088 0.495630 0.997746 F\n0.346827 0.004416 0.349996 F\n0.044068 0.223881 0.175691 F\n0.544068 0.276119 0.175692 F\n0.955933 0.776119 0.824309 F\n0.237912 0.504370 0.002255 F\n0.153174 0.504416 0.650004 F\n",
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{
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"created_at": "2022-09-04T14:37:31.435797Z",
"updated_at": "2022-09-04T14:37:31.435812Z",
"structure_string": "Na4 Al2 H8 Cl2 O8\n1.0\n7.572714 0.000000 0.000000\n0.000000 7.572714 -0.000000\n0.000000 -0.000000 4.984620\nNa Al H Cl O\n4 2 8 2 8\ndirect\n0.250000 0.250000 0.500000 Na\n0.750000 0.750000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.750000 0.250000 0.500000 Na\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.705710 0.105510 H\n0.000000 0.294290 0.105510 H\n0.500000 0.794290 0.894490 H\n0.500000 0.205710 0.894490 H\n0.705710 0.000000 0.894490 H\n0.794290 0.500000 0.105510 H\n0.205710 0.500000 0.105510 H\n0.294290 0.000000 0.894490 H\n0.000000 0.500000 0.768779 Cl\n0.500000 0.000000 0.231221 Cl\n0.000000 0.187239 0.216831 O\n0.312760 0.500000 0.216831 O\n0.687239 0.500000 0.216831 O\n0.812760 0.000000 0.783169 O\n0.187239 0.000000 0.783169 O\n0.500000 0.687239 0.783169 O\n0.500000 0.312760 0.783169 O\n0.000000 0.812760 0.216831 O\n",
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{
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"created_at": "2022-09-04T14:37:50.006120Z",
"updated_at": "2022-09-04T14:37:50.006140Z",
"structure_string": "Pr6 Mn2 Al2 S14\n1.0\n0.000000 9.877131 0.000053\n6.175422 0.000000 0.000000\n0.000000 -4.938435 -8.553943\nPr Mn Al S\n6 2 2 14\ndirect\n0.840201 0.774339 0.215116 Pr\n0.159798 0.274339 0.784884 Pr\n0.374911 0.774334 0.159797 Pr\n0.784887 0.774334 0.625091 Pr\n0.215112 0.274334 0.374909 Pr\n0.625088 0.274335 0.840203 Pr\n0.000000 0.942270 0.000000 Mn\n-0.000000 0.442270 -0.000000 Mn\n0.666668 0.349044 0.333335 Al\n0.333332 0.849044 0.666665 Al\n0.909269 0.488334 0.474367 S\n0.525633 0.488340 0.434898 S\n0.434897 0.988333 0.909265 S\n0.565103 0.488333 0.090735 S\n0.783297 0.687954 0.906254 S\n0.122952 0.687953 0.216701 S\n0.333335 0.489812 0.666662 S\n0.216702 0.187954 0.093746 S\n0.093749 0.687952 0.877047 S\n0.906251 0.187952 0.122953 S\n0.090730 0.988334 0.525633 S\n0.666664 0.989812 0.333338 S\n0.877048 0.187953 0.783299 S\n0.474367 0.988340 0.565102 S\n",
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"structure_string": "Rb8 Cu4 Cl12\n1.0\n4.187218 -0.000000 0.000000\n0.000000 12.472052 0.000000\n0.000000 0.000000 12.982358\nRb Cu Cl\n8 4 12\ndirect\n0.750000 0.328017 0.025834 Rb\n0.250000 0.171983 0.525834 Rb\n0.750000 0.828017 0.474166 Rb\n0.250000 0.513929 0.326926 Rb\n0.750000 0.986071 0.826926 Rb\n0.250000 0.671983 0.974166 Rb\n0.750000 0.486071 0.673074 Rb\n0.250000 0.013929 0.173074 Rb\n0.750000 0.744238 0.192118 Cu\n0.250000 0.255762 0.807882 Cu\n0.750000 0.244238 0.307882 Cu\n0.250000 0.755762 0.692118 Cu\n0.250000 0.138898 0.949883 Cl\n0.250000 0.936456 0.639353 Cl\n0.750000 0.361102 0.449883 Cl\n0.250000 0.638898 0.550117 Cl\n0.250000 0.774803 0.280350 Cl\n0.250000 0.436456 0.860647 Cl\n0.750000 0.861102 0.050117 Cl\n0.750000 0.063544 0.360647 Cl\n0.250000 0.274804 0.219650 Cl\n0.750000 0.725196 0.780350 Cl\n0.750000 0.225196 0.719650 Cl\n0.750000 0.563544 0.139353 Cl\n",
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{
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{
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"structure_string": "Cu4 S4 O16\n1.0\n4.871174 0.000000 0.000000\n0.000000 6.710214 0.000000\n0.000000 0.000000 8.468999\nCu S O\n4 4 16\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.953780 0.750000 0.683325 S\n0.453780 0.250000 0.816675 S\n0.046219 0.250000 0.316675 S\n0.546219 0.750000 0.183325 S\n0.067620 0.250000 0.135347 O\n0.567620 0.750000 0.364653 O\n0.241063 0.750000 0.633967 O\n0.741062 0.250000 0.866033 O\n0.758937 0.250000 0.366033 O\n0.258937 0.750000 0.133967 O\n0.684301 0.934426 0.131496 O\n0.315698 0.065574 0.868504 O\n0.315698 0.434426 0.868504 O\n0.815698 0.565573 0.631496 O\n0.432379 0.250000 0.635347 O\n0.815698 0.934426 0.631496 O\n0.684301 0.565573 0.131496 O\n0.184301 0.434426 0.368504 O\n0.184301 0.065574 0.368504 O\n0.932379 0.750000 0.864653 O\n",
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"created_at": "2022-09-04T14:37:50.199381Z",
"updated_at": "2022-09-04T14:37:50.199401Z",
"structure_string": "Lu4 P4 S16\n1.0\n0.000000 8.128957 0.322207\n6.447472 0.000000 0.000000\n0.000000 -6.359142 -10.784139\nLu P S\n4 4 16\ndirect\n0.561474 0.326006 0.166631 Lu\n0.438526 0.826006 0.333369 Lu\n0.438527 0.673993 0.833369 Lu\n0.561474 0.173993 0.666631 Lu\n0.702379 0.225664 0.967320 P\n0.297622 0.725664 0.532680 P\n0.297622 0.774335 0.032680 P\n0.702379 0.274336 0.467320 P\n0.244287 0.553923 0.130335 S\n0.755713 0.053923 0.369665 S\n0.735561 0.953418 0.892282 S\n0.264439 0.453418 0.607718 S\n0.264439 0.046582 0.107717 S\n0.735561 0.546582 0.392282 S\n0.876121 0.245388 0.157884 S\n0.411798 0.266997 0.910615 S\n0.123880 0.754612 0.842115 S\n0.876121 0.254612 0.657884 S\n0.244287 0.946077 0.630335 S\n0.588203 0.766997 0.589385 S\n0.588203 0.733002 0.089385 S\n0.411798 0.233003 0.410615 S\n0.123879 0.745388 0.342115 S\n0.755713 0.446077 0.869665 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Lu",
"P",
"S"
],
"chemical_system": "Lu-P-S",
"density": 4.021406721906529,
"density_atomic": 0.04347831620006959,
"volume": 551.9992975248105,
"volume_molar": 13.8509061213147,
"formula_full": "Lu4 P4 S16",
"formula_reduced": "LuPS4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.0181602083333336,
"spacegroup": 14
}
]
}