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"created_at": "2022-09-04T14:35:53.982430Z",
"updated_at": "2022-09-04T14:35:53.982450Z",
"structure_string": "Rb6 Zn6 F18\n1.0\n2.971187 -5.146247 -0.000000\n2.971187 5.146247 0.000000\n0.000000 -0.000000 14.572833\nRb Zn F\n6 6 18\ndirect\n0.333333 0.666668 0.595900 Rb\n0.666668 0.333333 0.095900 Rb\n0.666668 0.333333 0.404100 Rb\n0.333333 0.666668 0.904100 Rb\n0.000000 0.000000 0.250000 Rb\n0.000000 0.000000 0.750000 Rb\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.333333 0.666668 0.153662 Zn\n0.666668 0.333333 0.846338 Zn\n0.333333 0.666668 0.346338 Zn\n0.666668 0.333333 0.653662 Zn\n0.669034 0.834517 0.419894 F\n0.969425 0.484712 0.750000 F\n0.030576 0.515289 0.250000 F\n0.484712 0.969425 0.250000 F\n0.515289 0.484712 0.750000 F\n0.834517 0.165484 0.919894 F\n0.165484 0.330967 0.419894 F\n0.330967 0.165484 0.919894 F\n0.330967 0.165484 0.580106 F\n0.165484 0.834517 0.080106 F\n0.165484 0.330967 0.080106 F\n0.165484 0.834517 0.419894 F\n0.669034 0.834517 0.080106 F\n0.515289 0.030576 0.750000 F\n0.834517 0.165484 0.580106 F\n0.834517 0.669034 0.580106 F\n0.834517 0.669034 0.919894 F\n0.484712 0.515289 0.250000 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Rb",
"Zn",
"F"
],
"chemical_system": "F-Rb-Zn",
"density": 4.647311311162691,
"density_atomic": 0.06731729523105913,
"volume": 445.6507038351487,
"volume_molar": 8.945904227627791,
"formula_full": "Rb6 Zn6 F18",
"formula_reduced": "RbZnF3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-23084",
"created_at": "2022-09-04T14:37:32.389678Z",
"updated_at": "2022-09-04T14:37:32.389703Z",
"structure_string": "Mn4 Mo2 P24\n1.0\n5.548957 0.000000 1.574488\n2.035770 7.588837 3.390671\n-0.003809 -0.006361 10.578745\nMn Mo P\n4 2 24\ndirect\n0.628239 0.315552 0.045426 Mn\n0.989217 0.184448 0.454574 Mn\n0.371761 0.684448 0.954574 Mn\n0.010783 0.815552 0.545426 Mn\n0.695554 0.750000 0.250000 Mo\n0.304446 0.250000 0.750000 Mo\n0.299347 0.956023 0.166775 P\n0.422145 0.543978 0.333225 P\n0.001989 0.979264 0.664201 P\n0.645455 0.520736 0.835798 P\n0.998011 0.020736 0.335798 P\n0.354545 0.479264 0.164202 P\n0.668297 0.770722 0.996627 P\n0.435645 0.729279 0.503372 P\n0.331703 0.229278 0.003372 P\n0.050687 0.621254 0.924272 P\n0.923039 0.140363 0.925754 P\n0.010845 0.640363 0.425754 P\n0.076961 0.859638 0.074246 P\n0.023581 0.564663 0.740446 P\n0.328689 0.935338 0.759553 P\n0.976419 0.435338 0.259553 P\n0.671311 0.064662 0.240447 P\n0.577855 0.456023 0.666775 P\n0.700653 0.043978 0.833225 P\n0.403788 0.121253 0.424272 P\n0.949314 0.378747 0.075728 P\n0.596212 0.878747 0.575728 P\n0.989155 0.359638 0.574246 P\n0.564355 0.270722 0.496627 P\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Mn",
"Mo",
"P"
],
"chemical_system": "Mn-Mo-P",
"density": 4.3039788646127795,
"density_atomic": 0.06732236669052792,
"volume": 445.6171325334723,
"volume_molar": 8.945230323947152,
"formula_full": "Mn4 Mo2 P24",
"formula_reduced": "Mn2MoP12",
"formula_anonymous": "AB2C12",
"energy_above_hull": 4.131661758850574,
"spacegroup": 15
}
]
}