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"updated_at": "2022-09-04T14:37:32.133564Z",
"structure_string": "Ta2 Te4 Br10 O1\n1.0\n6.922785 0.020359 0.439596\n2.329350 8.389399 1.236490\n-0.007549 -0.011804 9.216561\nTa Te Br O\n2 4 10 1\ndirect\n0.508891 0.643762 0.633634 Ta\n0.491109 0.356239 0.366366 Ta\n0.921451 0.805136 0.004808 Te\n0.820882 0.098142 0.837726 Te\n0.078550 0.194864 0.995192 Te\n0.179118 0.901859 0.162274 Te\n0.159841 0.805387 0.574362 Br\n0.374549 0.475403 0.840201 Br\n0.840160 0.194613 0.425639 Br\n0.866246 0.478818 0.710010 Br\n0.625451 0.524598 0.159799 Br\n0.479825 0.157094 0.178798 Br\n0.520175 0.842907 0.821203 Br\n0.336143 0.196668 0.559368 Br\n0.663857 0.803333 0.440632 Br\n0.133754 0.521183 0.289990 Br\n0.500000 0.500000 0.500000 O\n",
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{
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"structure_string": "Mg4 H24 C8 O24\n1.0\n7.197630 -0.000000 0.000000\n0.000000 8.507897 0.000000\n0.000000 0.000000 8.731124\nMg H C O\n4 24 8 24\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.347107 0.515465 0.620467 H\n0.642873 0.123730 0.994821 H\n0.847107 0.984536 0.620467 H\n0.417606 0.187823 0.170574 H\n0.152893 0.515465 0.120468 H\n0.357127 0.876270 0.005179 H\n0.857127 0.623730 0.005179 H\n0.642873 0.623730 0.505178 H\n0.582394 0.312178 0.670574 H\n0.082394 0.187823 0.670574 H\n0.652893 0.484535 0.379532 H\n0.142873 0.376270 0.994821 H\n0.347107 0.015465 0.879532 H\n0.857127 0.123730 0.494821 H\n0.652893 0.984536 0.120468 H\n0.357127 0.376270 0.494821 H\n0.917606 0.812178 0.329426 H\n0.417606 0.687823 0.329426 H\n0.082394 0.687823 0.829426 H\n0.582394 0.812178 0.829426 H\n0.142873 0.876270 0.505178 H\n0.152893 0.015465 0.379532 H\n0.917606 0.312178 0.170574 H\n0.847107 0.484535 0.879532 H\n0.520392 0.234807 0.759105 C\n0.979608 0.734807 0.240894 C\n0.979608 0.234807 0.259106 C\n0.020392 0.265194 0.759105 C\n0.479608 0.765194 0.240894 C\n0.479608 0.265194 0.259106 C\n0.520392 0.734807 0.740894 C\n0.020392 0.765194 0.740894 C\n0.478587 0.218368 0.397205 O\n0.978587 0.781633 0.102795 O\n0.218637 0.465040 0.032741 O\n0.454954 0.603151 0.782390 O\n0.718637 0.534960 0.467258 O\n0.521413 0.281633 0.897205 O\n0.954954 0.396850 0.717610 O\n0.954954 0.896850 0.782390 O\n0.021413 0.218368 0.897205 O\n0.521413 0.781633 0.602794 O\n0.545045 0.396850 0.217610 O\n0.021413 0.718368 0.602794 O\n0.045046 0.103150 0.217610 O\n0.454954 0.103150 0.717610 O\n0.218637 0.965040 0.467258 O\n0.281363 0.965040 0.967258 O\n0.545045 0.896850 0.282390 O\n0.978587 0.281633 0.397205 O\n0.718637 0.034960 0.032741 O\n0.781363 0.534960 0.967258 O\n0.045046 0.603151 0.282390 O\n0.478587 0.718368 0.102795 O\n0.281363 0.465040 0.532741 O\n0.781363 0.034960 0.532741 O\n",
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"created_at": "2022-09-04T14:38:10.926103Z",
"updated_at": "2022-09-04T14:38:10.926127Z",
"structure_string": "K16 O8\n1.0\n6.363450 -0.000000 0.000000\n0.000000 6.575013 0.000000\n0.000000 0.000000 12.773143\nK O\n16 8\ndirect\n0.999459 0.261123 0.020874 K\n0.000541 0.738876 0.979125 K\n0.500541 0.761123 0.979125 K\n0.143729 0.119511 0.795893 K\n0.643729 0.380489 0.795893 K\n0.643729 0.880489 0.704107 K\n0.000541 0.238877 0.520874 K\n0.500541 0.261123 0.520874 K\n0.143729 0.619511 0.704107 K\n0.999459 0.761123 0.479126 K\n0.856271 0.380489 0.295893 K\n0.356271 0.119511 0.295893 K\n0.356271 0.619511 0.204107 K\n0.856271 0.880489 0.204107 K\n0.499459 0.238877 0.020874 K\n0.499459 0.738876 0.479126 K\n0.264781 0.471169 0.885066 O\n0.235219 0.971168 0.114934 O\n0.735219 0.528831 0.114934 O\n0.735219 0.028831 0.385066 O\n0.235219 0.471169 0.385066 O\n0.264781 0.971168 0.614934 O\n0.764781 0.528831 0.614934 O\n0.764781 0.028831 0.885066 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"K",
"O"
],
"chemical_system": "K-O",
"density": 2.3414480113100815,
"density_atomic": 0.04490805186378686,
"volume": 534.425320269865,
"volume_molar": 13.409935434888366,
"formula_full": "K16 O8",
"formula_reduced": "K2O",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0094799999999999,
"spacegroup": 61
},
{
"id": "jvasp-98501",
"created_at": "2022-09-04T14:38:13.035322Z",
"updated_at": "2022-09-04T14:38:13.035342Z",
"structure_string": "La6 Mn2 Ga2 S14\n1.0\n10.038149 -0.000000 -0.000000\n-5.019074 8.693291 0.000000\n-0.000000 0.000000 6.123702\nLa Mn Ga S\n6 2 2 14\ndirect\n0.154012 0.373128 0.019041 La\n0.780884 0.154012 0.519040 La\n0.373128 0.219116 0.519040 La\n0.626872 0.780884 0.019041 La\n0.219116 0.845988 0.019041 La\n0.845988 0.626872 0.519040 La\n0.000000 0.000000 0.192959 Mn\n0.000000 0.000000 0.692959 Mn\n0.666667 0.333333 0.096516 Ga\n0.333333 0.666667 0.596515 Ga\n0.477649 0.909962 0.737164 S\n0.567687 0.477648 0.237164 S\n0.909962 0.432313 0.237164 S\n0.090038 0.567686 0.737164 S\n0.432314 0.522352 0.737164 S\n0.522352 0.090038 0.237164 S\n0.089782 0.214243 0.441105 S\n0.910219 0.785756 0.941105 S\n0.875538 0.089782 0.941105 S\n0.124462 0.910218 0.441105 S\n0.333333 0.666667 0.229296 S\n0.214244 0.124462 0.941105 S\n0.785757 0.875538 0.441105 S\n0.666667 0.333333 0.729296 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"La",
"Mn",
"Ga",
"S"
],
"chemical_system": "Ga-La-Mn-S",
"density": 4.759495897368756,
"density_atomic": 0.0449116838494429,
"volume": 534.3821015585837,
"volume_molar": 13.408850980043361,
"formula_full": "La6 Mn2 Ga2 S14",
"formula_reduced": "La3MnGaS7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 2.164757880531609,
"spacegroup": 173
}
]
}