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{
"id": "jvasp-44296",
"created_at": "2022-09-04T14:36:07.842439Z",
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"structure_string": "Mn8 O14 F2\n1.0\n4.381567 -5.412545 -0.019271\n4.381567 5.412545 -0.019271\n-0.021161 0.000000 4.883059\nMn O F\n8 14 2\ndirect\n0.426938 0.064540 0.272163 Mn\n0.073547 0.427975 0.741890 Mn\n0.935235 0.079906 0.232823 Mn\n0.579906 0.435236 0.732823 Mn\n0.421333 0.584563 0.253964 Mn\n0.084563 0.921333 0.753964 Mn\n0.564540 0.926938 0.772164 Mn\n0.927976 0.573547 0.241890 Mn\n0.941196 0.826694 0.073918 O\n0.825319 0.440878 0.910839 O\n0.940878 0.325319 0.410839 O\n0.439775 0.826442 0.434788 O\n0.326443 0.939774 0.934788 O\n0.673398 0.559692 0.412375 O\n0.556544 0.673949 0.923801 O\n0.058153 0.673178 0.575117 O\n0.560100 0.173541 0.591025 O\n0.173178 0.558153 0.075117 O\n0.673540 0.060100 0.091025 O\n0.173948 0.056544 0.423801 O\n0.059692 0.173397 0.912375 O\n0.326694 0.441196 0.573918 O\n0.438074 0.319040 0.077298 F\n0.819041 0.938074 0.577298 F\n",
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{
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{
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"created_at": "2022-09-04T14:35:45.508125Z",
"updated_at": "2022-09-04T14:35:45.508144Z",
"structure_string": "Mn2 H8 C4 O12\n1.0\n5.364629 0.000146 1.940825\n2.618321 5.667154 1.147761\n0.042008 0.012767 8.268410\nMn H C O\n2 8 4 12\ndirect\n0.938542 0.249995 0.750003 Mn\n0.061460 0.750004 0.249996 Mn\n0.010817 0.798915 0.856674 H\n0.666417 0.701078 0.643317 H\n0.156220 0.802048 0.649566 H\n0.333583 0.298922 0.356682 H\n0.843779 0.197953 0.350433 H\n0.392174 0.302047 0.149571 H\n0.989184 0.201086 0.143326 H\n0.607825 0.697954 0.850427 H\n0.511655 0.751933 0.350171 C\n0.386242 0.251928 0.850174 C\n0.488347 0.248070 0.649829 C\n0.613756 0.748073 0.149825 C\n0.671288 0.755789 0.423170 O\n0.328711 0.244213 0.576830 O\n0.277353 0.750868 0.425101 O\n0.149755 0.255786 0.923176 O\n0.722648 0.249133 0.574898 O\n0.850247 0.744217 0.076823 O\n0.250546 0.364821 0.260828 O\n0.876187 0.135194 0.239171 O\n0.123813 0.864805 0.760829 O\n0.546684 0.250863 0.925102 O\n0.453317 0.749139 0.074898 O\n0.749453 0.635179 0.739170 O\n",
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{
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"structure_string": "Al4 Cu2 O8\n1.0\n2.776957 4.966405 -0.000000\n-3.047288 4.963454 0.000172\n2.689709 -1.503946 4.671635\nAl Cu O\n4 2 8\ndirect\n0.012338 0.975322 0.987661 Al\n0.237661 0.524677 0.262339 Al\n0.125000 0.250000 0.625000 Al\n0.625000 0.250000 0.625000 Al\n0.625000 0.750000 0.125000 Cu\n0.625000 0.750000 0.625000 Cu\n0.357748 0.789523 0.394763 O\n0.852728 0.789523 0.394763 O\n0.397272 0.710477 0.855238 O\n0.359609 0.280782 0.406296 O\n0.359609 0.280782 0.874487 O\n0.892251 0.710477 0.855238 O\n0.890392 0.219217 0.375514 O\n0.890392 0.219217 0.843705 O\n",
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"structure_string": "Re1 N2\n1.0\n1.458509 -2.526211 0.000000\n1.458509 2.526211 -0.000000\n-0.000000 0.000000 3.928106\nRe N\n1 2\ndirect\n0.666667 0.333333 0.500001 Re\n0.000000 0.000000 0.827548 N\n0.000000 0.000000 0.172453 N\n",
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{
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"structure_string": "Zn1 H1 C1\n1.0\n3.473288 0.000000 -0.000000\n-1.736644 3.007955 0.000000\n-0.000000 0.000000 2.770536\nZn H C\n1 1 1\ndirect\n0.666667 0.333334 0.000000 Zn\n0.333334 0.666668 0.000000 H\n0.000000 0.000000 0.000000 C\n",
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{
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"structure_string": "Fe24 O32\n1.0\n8.144400 -0.000000 0.000000\n-0.000000 8.144400 0.000000\n-0.000000 -0.000000 8.144400\nFe O\n24 32\ndirect\n0.500000 0.500000 0.500000 Fe\n0.375000 0.375000 0.875000 Fe\n0.625000 0.625000 0.125000 Fe\n0.875000 0.375000 0.375000 Fe\n0.125000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.875000 0.875000 0.875000 Fe\n0.125000 0.125000 0.125000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.750000 0.750000 Fe\n0.500000 0.250000 0.250000 Fe\n0.000000 0.500000 0.000000 Fe\n0.375000 0.875000 0.375000 Fe\n0.750000 0.500000 0.750000 Fe\n0.250000 0.500000 0.250000 Fe\n0.250000 0.750000 0.000000 Fe\n0.750000 0.250000 0.000000 Fe\n0.250000 0.000000 0.750000 Fe\n0.750000 0.000000 0.250000 Fe\n0.000000 0.750000 0.250000 Fe\n0.500000 0.000000 0.000000 Fe\n0.250000 0.250000 0.500000 Fe\n0.750000 0.750000 0.500000 Fe\n0.000000 0.250000 0.750000 Fe\n0.511548 0.511548 0.738452 O\n0.988452 0.988452 0.261548 O\n0.988452 0.261548 0.988452 O\n0.011548 0.738452 0.011548 O\n0.011548 0.011548 0.738452 O\n0.511548 0.738452 0.511548 O\n0.738452 0.011548 0.011548 O\n0.761548 0.261548 0.761548 O\n0.238452 0.738452 0.238452 O\n0.261548 0.488452 0.488452 O\n0.738452 0.511548 0.511548 O\n0.261548 0.988452 0.988452 O\n0.488452 0.488452 0.261548 O\n0.488452 0.261548 0.488452 O\n0.738452 0.238452 0.238452 O\n0.511548 0.011548 0.238452 O\n0.761548 0.988452 0.488452 O\n0.238452 0.011548 0.511548 O\n0.488452 0.761548 0.988452 O\n0.511548 0.238452 0.011548 O\n0.988452 0.488452 0.761548 O\n0.011548 0.511548 0.238452 O\n0.238452 0.511548 0.011548 O\n0.761548 0.488452 0.988452 O\n0.011548 0.238452 0.511548 O\n0.988452 0.761548 0.488452 O\n0.761548 0.761548 0.261548 O\n0.488452 0.988452 0.761548 O\n0.738452 0.738452 0.738452 O\n0.261548 0.261548 0.261548 O\n0.261548 0.761548 0.761548 O\n0.238452 0.238452 0.738452 O\n",
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"structure_string": "Li1 Fe1 Co2 O6\n1.0\n6.239929 0.029214 -0.011358\n0.625648 2.752556 -0.000014\n-1.376502 0.312790 5.624138\nLi Fe Co O\n1 1 2 6\ndirect\n0.333318 0.333336 0.833314 Li\n0.333338 0.333329 0.333325 Fe\n0.675105 0.662447 0.657818 Co\n0.991564 0.004220 0.008862 Co\n0.016370 0.491829 0.228343 O\n0.350653 0.824681 0.560720 O\n0.316019 0.841983 0.105935 O\n0.676928 0.161543 0.877716 O\n0.650302 0.174839 0.438337 O\n0.989740 0.505125 0.788965 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.762907024118483,
"density_atomic": 0.10367981922475217,
"volume": 96.45078545442365,
"volume_molar": 5.8084020641909975,
"formula_full": "Li1 Fe1 Co2 O6",
"formula_reduced": "LiFe(CoO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.87574283,
"spacegroup": 12
},
{
"id": "jvasp-14724",
"created_at": "2022-09-04T14:37:15.500715Z",
"updated_at": "2022-09-04T14:37:15.500748Z",
"structure_string": "Co1 N1\n1.0\n2.606911 0.000000 1.505101\n0.868971 2.457819 1.505101\n-0.000000 -0.000000 3.010202\nCo N\n1 1\ndirect\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.250000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
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],
"chemical_system": "Co-N",
"density": 6.279751950823712,
"density_atomic": 0.10369510457566174,
"volume": 19.28731359290629,
"volume_molar": 5.807545866937151,
"formula_full": "Co1 N1",
"formula_reduced": "CoN",
"formula_anonymous": "AB",
"energy_above_hull": 2.799427075,
"spacegroup": 216
}
]
}