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{
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"structure_string": "La2 Co18 Si8\n1.0\n6.782850 0.000000 -3.803540\n-2.132867 6.438782 -3.803540\n0.004685 0.006488 7.958050\nLa Co Si\n2 18 8\ndirect\n0.250000 0.250000 0.500000 La\n0.750000 0.750000 0.500000 La\n0.500000 0.000000 -0.000000 Co\n0.550793 0.050793 0.359484 Co\n-0.000000 0.500000 -0.000000 Co\n0.429761 0.700127 -0.000000 Co\n0.070239 0.200128 -0.000000 Co\n0.200127 0.929761 -0.000000 Co\n0.449207 0.949207 0.640516 Co\n0.799872 0.070239 -0.000000 Co\n0.570239 0.299872 -0.000000 Co\n0.929761 0.799872 -0.000000 Co\n0.308691 0.550793 0.359483 Co\n0.808691 0.308691 0.359484 Co\n0.050793 0.808691 0.359483 Co\n0.191309 0.691309 0.640516 Co\n0.299872 0.429761 -0.000000 Co\n0.691310 0.449207 0.640517 Co\n0.700127 0.570239 -0.000000 Co\n0.949208 0.191309 0.640517 Co\n0.709695 0.209694 0.757406 Si\n0.290306 0.790306 0.242594 Si\n0.452288 0.290306 0.242594 Si\n0.952288 0.452288 0.242594 Si\n0.790306 0.952288 0.242594 Si\n0.047712 0.547712 0.757406 Si\n0.547712 0.709694 0.757406 Si\n0.209695 0.047712 0.757406 Si\n",
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"created_at": "2022-09-04T14:38:13.040720Z",
"updated_at": "2022-09-04T14:38:13.040745Z",
"structure_string": "Ba4 H4 Br4 O4\n1.0\n4.402759 -0.000000 0.000000\n-0.000000 7.598955 0.000000\n0.000000 0.000000 10.390086\nBa H Br O\n4 4 4 4\ndirect\n0.750000 0.303114 0.405164 Ba\n0.750000 0.803115 0.094836 Ba\n0.250000 0.696886 0.594836 Ba\n0.250000 0.196886 0.905165 Ba\n0.750000 0.245472 0.098028 H\n0.750000 0.745472 0.401973 H\n0.250000 0.754529 0.901973 H\n0.250000 0.254529 0.598028 H\n0.250000 0.467089 0.175995 Br\n0.250000 0.967090 0.324006 Br\n0.750000 0.532911 0.824006 Br\n0.750000 0.032911 0.675995 Br\n0.750000 0.142074 0.042183 O\n0.750000 0.642074 0.457817 O\n0.250000 0.857927 0.957817 O\n0.250000 0.357926 0.542183 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ba",
"H",
"Br",
"O"
],
"chemical_system": "Ba-Br-H-O",
"density": 4.475784231853023,
"density_atomic": 0.046027994674009455,
"volume": 347.614535747626,
"volume_molar": 13.083647903089098,
"formula_full": "Ba4 H4 Br4 O4",
"formula_reduced": "BaHBrO",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.6366208937499999,
"spacegroup": 62
},
{
"id": "jvasp-88387",
"created_at": "2022-09-04T14:35:44.781740Z",
"updated_at": "2022-09-04T14:35:44.781767Z",
"structure_string": "Zr4 P4 O18\n1.0\n6.116397 -0.000000 2.680880\n2.990866 6.881353 1.494059\n0.021281 0.030340 8.269132\nZr P O\n4 4 18\ndirect\n0.942628 0.213270 0.901474 Zr\n0.057373 0.786729 0.098526 Zr\n0.316301 0.731763 0.635636 Zr\n0.683700 0.268236 0.364363 Zr\n0.408451 0.344904 0.838195 P\n0.170958 0.204831 0.453253 P\n0.591550 0.655096 0.161805 P\n0.829043 0.795168 0.546747 P\n0.273524 0.980077 0.472875 O\n0.620589 0.238225 0.897282 O\n0.624763 0.725755 0.645796 O\n0.885406 0.071902 0.157287 O\n0.966056 0.707354 0.360534 O\n0.033945 0.292645 0.639465 O\n0.726477 0.019922 0.527124 O\n0.484440 0.396245 0.634876 O\n0.375238 0.274245 0.354204 O\n0.267468 0.557947 0.907118 O\n0.003687 0.725755 0.645796 O\n0.379412 0.761775 0.102718 O\n0.243904 0.238225 0.897282 O\n0.515561 0.603754 0.365123 O\n0.756097 0.761775 0.102718 O\n0.996314 0.274245 0.354203 O\n0.732533 0.442053 0.092882 O\n0.114595 0.928097 0.842713 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Zr",
"P",
"O"
],
"chemical_system": "O-P-Zr",
"density": 3.710654041393637,
"density_atomic": 0.07479568467002261,
"volume": 347.61363726670385,
"volume_molar": 8.051454821983354,
"formula_full": "Zr4 P4 O18",
"formula_reduced": "Zr2P2O9",
"formula_anonymous": "A2B2C9",
"energy_above_hull": 3.1976278076923075,
"spacegroup": 12
}
]
}