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"created_at": "2022-09-04T14:38:34.014706Z",
"updated_at": "2022-09-04T14:38:34.014738Z",
"structure_string": "Cd8 P4 Cl8\n1.0\n0.000000 7.805580 -0.016001\n9.042126 0.000000 0.000000\n0.000000 -3.987420 -6.972719\nCd P Cl\n8 4 8\ndirect\n0.432873 0.423802 0.727337 Cd\n0.567127 0.923802 0.772663 Cd\n0.567127 0.576199 0.272662 Cd\n0.432873 0.076198 0.227337 Cd\n0.973212 0.296971 0.795238 Cd\n0.026788 0.796972 0.704762 Cd\n0.026788 0.703029 0.204762 Cd\n0.973212 0.203029 0.295238 Cd\n0.068213 0.391725 0.557590 P\n0.931787 0.608275 0.442410 P\n0.068213 0.108275 0.057590 P\n0.931787 0.891726 0.942410 P\n0.240380 0.033162 0.694285 Cl\n0.240380 0.466839 0.194285 Cl\n0.759620 0.533162 0.805715 Cl\n0.759620 0.966839 0.305715 Cl\n0.580642 0.199071 0.575032 Cl\n0.419358 0.699071 0.924968 Cl\n0.419358 0.800929 0.424968 Cl\n0.580642 0.300929 0.075032 Cl\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cd",
"P",
"Cl"
],
"chemical_system": "Cd-Cl-P",
"density": 4.404269149003444,
"density_atomic": 0.04059226464990717,
"volume": 492.7047104292501,
"volume_molar": 14.835685596599921,
"formula_full": "Cd8 P4 Cl8",
"formula_reduced": "Cd2PCl2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.1908343666666668,
"spacegroup": 14
},
{
"id": "jvasp-95362",
"created_at": "2022-09-04T14:36:01.752030Z",
"updated_at": "2022-09-04T14:36:01.752055Z",
"structure_string": "K12 N4 O16\n1.0\n5.681209 -0.000000 0.000000\n-0.000000 7.949375 0.000000\n0.000000 0.000000 10.909675\nK N O\n12 4 16\ndirect\n0.628239 0.750000 0.930563 K\n0.371761 0.250000 0.069437 K\n0.871762 0.750000 0.430563 K\n0.176382 0.992419 0.856244 K\n0.676382 0.007580 0.643757 K\n0.823619 0.492420 0.143757 K\n0.323618 0.507580 0.356243 K\n0.823619 0.007580 0.143757 K\n0.323618 0.992419 0.356243 K\n0.176382 0.507580 0.856244 K\n0.676382 0.492420 0.643757 K\n0.128239 0.250000 0.569437 K\n0.284325 0.750000 0.616361 N\n0.215676 0.750000 0.116360 N\n0.715676 0.250000 0.383640 N\n0.784325 0.250000 0.883640 N\n0.855033 0.104841 0.391426 O\n0.355032 0.604841 0.108575 O\n0.855033 0.395159 0.391426 O\n0.644968 0.104841 0.891426 O\n0.144968 0.895158 0.608575 O\n0.644968 0.395159 0.891426 O\n0.092317 0.750000 0.227674 O\n0.907683 0.250000 0.772327 O\n0.051944 0.750000 0.019163 O\n0.551944 0.250000 0.480837 O\n0.948056 0.250000 0.980838 O\n0.448056 0.750000 0.519163 O\n0.407683 0.750000 0.727674 O\n0.355032 0.895158 0.108575 O\n0.592317 0.250000 0.272326 O\n0.144968 0.604841 0.608575 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"N",
"O"
],
"chemical_system": "K-N-O",
"density": 2.6328370990889276,
"density_atomic": 0.06494779544142669,
"volume": 492.7034055968731,
"volume_molar": 9.272278941986691,
"formula_full": "K12 N4 O16",
"formula_reduced": "K3NO4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 1.59980015625,
"spacegroup": 62
}
]
}