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"structure_string": "Mn8 Si4 Se16\n1.0\n6.273149 0.000000 0.000000\n-0.000000 7.757659 0.000000\n0.000000 0.000000 13.286194\nMn Si Se\n8 4 16\ndirect\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.492442 0.750000 0.767102 Mn\n0.992442 0.250000 0.732897 Mn\n0.507558 0.250000 0.232898 Mn\n0.007558 0.750000 0.267102 Mn\n0.593230 0.750000 0.088459 Si\n0.406770 0.250000 0.911541 Si\n0.093230 0.250000 0.411541 Si\n0.906770 0.750000 0.588459 Si\n0.747616 0.982850 0.668336 Se\n0.752385 0.982850 0.168336 Se\n0.252385 0.017151 0.331664 Se\n0.752385 0.517151 0.168336 Se\n0.252385 0.482850 0.331664 Se\n0.247616 0.017151 0.831664 Se\n0.744202 0.750000 0.928981 Se\n0.770687 0.250000 0.908357 Se\n0.255798 0.250000 0.071018 Se\n0.755798 0.750000 0.428981 Se\n0.229314 0.750000 0.091642 Se\n0.729314 0.250000 0.408357 Se\n0.747616 0.517151 0.668336 Se\n0.270687 0.750000 0.591642 Se\n0.244202 0.250000 0.571018 Se\n0.247616 0.482850 0.831664 Se\n",
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"structure_string": "Mg4 Al4 B4 O16\n1.0\n4.359985 0.000000 0.000000\n0.000000 5.716348 0.000000\n0.000000 0.000000 9.922780\nMg Al B O\n4 4 4 16\ndirect\n0.014063 0.750000 0.723959 Mg\n0.514064 0.250000 0.776041 Mg\n0.985938 0.250000 0.276041 Mg\n0.485937 0.750000 0.223959 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500001 0.500000 0.500000 Al\n0.500001 0.000000 0.500000 Al\n0.089708 0.250000 0.587885 B\n0.910293 0.750000 0.412115 B\n0.410293 0.250000 0.087885 B\n0.589708 0.750000 0.912115 B\n0.233895 0.461059 0.649287 O\n0.766106 0.538941 0.350713 O\n0.266105 0.461059 0.149287 O\n0.233895 0.038941 0.649287 O\n0.754931 0.750000 0.055791 O\n0.266105 0.038941 0.149287 O\n0.254930 0.250000 0.444209 O\n0.745071 0.750000 0.555791 O\n0.241104 0.750000 0.418976 O\n0.741105 0.250000 0.081024 O\n0.733896 0.961059 0.850713 O\n0.258896 0.750000 0.918976 O\n0.733896 0.538941 0.850713 O\n0.766106 0.961059 0.350713 O\n0.245070 0.250000 0.944209 O\n0.758897 0.250000 0.581024 O\n",
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"id": "jvasp-51021",
"created_at": "2022-09-04T14:36:35.643356Z",
"updated_at": "2022-09-04T14:36:35.643384Z",
"structure_string": "Ga4 H12 O12\n1.0\n-3.749823 3.782483 3.749823\n3.782483 -3.749823 3.749823\n3.717163 3.717163 -3.717163\nGa H O\n4 12 12\ndirect\n0.500000 -0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.958478 0.698487 0.657977 H\n0.180818 0.545889 0.728335 H\n0.041522 0.301512 0.342022 H\n0.545889 0.365071 0.817553 H\n0.698487 0.740009 0.040511 H\n0.819181 0.454110 0.271664 H\n0.454110 0.634928 0.182447 H\n0.365071 0.819181 0.547517 H\n0.740009 0.041522 0.699499 H\n0.259990 0.958478 0.300501 H\n0.634928 0.180818 0.452482 H\n0.301512 0.259990 0.959489 H\n0.826189 0.322444 0.142667 O\n0.176245 0.310882 0.485280 O\n0.677556 0.503746 0.820222 O\n0.689119 0.865364 0.174399 O\n0.310882 0.134635 0.825600 O\n0.865364 0.176245 0.690964 O\n0.503746 0.826189 0.683523 O\n0.134635 0.823754 0.309035 O\n0.496254 0.173810 0.316477 O\n0.173810 0.677556 0.857333 O\n0.322444 0.496254 0.179777 O\n0.823754 0.689119 0.514719 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ga",
"H",
"O"
],
"chemical_system": "Ga-H-O",
"density": 3.8028640604159536,
"density_atomic": 0.1327671142844564,
"volume": 210.8955982880625,
"volume_molar": 4.535867780554026,
"formula_full": "Ga4 H12 O12",
"formula_reduced": "Ga(HO)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.167544689285714,
"spacegroup": 148
},
{
"id": "jvasp-43071",
"created_at": "2022-09-04T14:36:16.589076Z",
"updated_at": "2022-09-04T14:36:16.589097Z",
"structure_string": "Li4 Ti6 Sb2 O16\n1.0\n5.970515 -0.000052 -0.000031\n-2.985304 5.170617 0.000056\n0.000078 -0.000138 10.394640\nLi Ti Sb O\n4 6 2 16\ndirect\n0.333337 0.666680 0.889469 Li\n0.999993 0.000011 0.994811 Li\n-0.000002 0.000013 0.494810 Li\n0.666667 0.333341 0.389470 Li\n0.170264 0.340540 0.218820 Ti\n0.170264 0.829745 0.218820 Ti\n0.829739 0.659481 0.718820 Ti\n0.340532 0.170276 0.718819 Ti\n0.659470 0.829745 0.218821 Ti\n0.829739 0.170277 0.718821 Ti\n0.333336 0.666678 0.505927 Sb\n0.666667 0.333344 0.005928 Sb\n0.307392 0.153707 0.105972 O\n0.846301 0.692616 0.105973 O\n0.666672 0.333348 0.612001 O\n0.510281 0.020574 0.820793 O\n0.510279 0.489731 0.820788 O\n0.692604 0.846313 0.605973 O\n0.489719 0.510289 0.320790 O\n0.020560 0.510290 0.320791 O\n0.153700 0.307405 0.605972 O\n0.000001 0.000007 0.814963 O\n-0.000001 0.000012 0.314963 O\n0.333334 0.666677 0.112001 O\n0.979441 0.489731 0.820791 O\n0.153703 0.846316 0.605973 O\n0.489717 0.979448 0.320793 O\n0.846297 0.153711 0.105974 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Sb",
"O"
],
"chemical_system": "Li-O-Sb-Ti",
"density": 4.214695171647925,
"density_atomic": 0.08725626090602122,
"volume": 320.8938786657065,
"volume_molar": 6.9016718083830195,
"formula_full": "Li4 Ti6 Sb2 O16",
"formula_reduced": "Li2Ti3SbO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.7876542214285718,
"spacegroup": 186
}
]
}