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{
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{
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"structure_string": "Ti6 O10\n1.0\n1.898246 -4.947645 0.000000\n1.898246 4.947645 0.000000\n0.000000 0.000000 10.071208\nTi O\n6 10\ndirect\n0.698288 0.301712 0.250000 Ti\n0.301712 0.698288 0.750000 Ti\n0.369398 0.630602 0.057277 Ti\n0.630602 0.369398 0.942723 Ti\n0.630602 0.369398 0.557277 Ti\n0.369398 0.630602 0.442723 Ti\n0.732517 0.267483 0.750000 O\n0.267483 0.732517 0.250000 O\n0.448517 0.551483 0.877313 O\n0.551483 0.448517 0.122687 O\n0.551483 0.448517 0.377313 O\n0.448517 0.551483 0.622687 O\n0.817072 0.182928 0.430980 O\n0.182928 0.817072 0.569020 O\n0.182928 0.817072 0.930980 O\n0.817072 0.182928 0.069020 O\n",
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"id": "mp-849609",
"created_at": "2022-09-04T14:48:29.210778Z",
"structure_string": "Li8 Mn12 B12 O36\n1.0\n12.714078 0.000000 0.000000\n0.000000 8.268851 0.000000\n0.000000 4.116349 7.184833\nLi Mn B O\n8 12 12 36\ndirect\n0.500000 0.703013 0.277987 Li\n0.000000 0.699946 0.277201 Li\n0.500000 0.279282 0.021862 Li\n0.748449 0.279785 0.018219 Li\n0.251551 0.279785 0.018219 Li\n0.751211 0.021617 0.700267 Li\n0.000000 0.017050 0.701015 Li\n0.248789 0.021617 0.700267 Li\n0.375153 0.980838 0.382678 Mn\n0.624847 0.980838 0.382678 Mn\n0.874468 0.988733 0.360229 Mn\n0.125532 0.988733 0.360229 Mn\n0.374439 0.370613 0.631452 Mn\n0.625561 0.370613 0.631452 Mn\n0.874640 0.379457 0.639103 Mn\n0.125360 0.379457 0.639103 Mn\n0.875171 0.630464 0.996731 Mn\n0.375956 0.649732 0.989922 Mn\n0.624044 0.649732 0.989922 Mn\n0.124829 0.630464 0.996731 Mn\n0.874619 0.000577 0.991686 B\n0.374025 0.006238 0.002464 B\n0.625975 0.006238 0.002464 B\n0.125381 0.000577 0.991686 B\n0.250079 0.327409 0.337688 B\n0.000000 0.334814 0.336720 B\n0.749921 0.327409 0.337688 B\n0.500000 0.332291 0.324400 B\n0.750264 0.669390 0.673554 B\n0.500000 0.657723 0.668870 B\n0.000000 0.669563 0.660325 B\n0.249736 0.669390 0.673554 B\n0.615611 0.816028 0.102458 O\n0.114597 0.809584 0.093546 O\n0.384389 0.816028 0.102458 O\n0.885403 0.809584 0.093546 O\n0.500000 0.776540 0.473874 O\n0.000000 0.784713 0.466871 O\n0.744404 0.784981 0.483917 O\n0.255596 0.784981 0.483917 O\n0.500000 0.449531 0.133757 O\n0.250791 0.441371 0.146707 O\n0.749209 0.441371 0.146707 O\n0.000000 0.459020 0.147037 O\n0.861366 0.100564 0.081742 O\n0.377630 0.111760 0.091918 O\n0.622370 0.111760 0.091918 O\n0.138634 0.100564 0.081742 O\n0.246784 0.395078 0.460137 O\n0.000000 0.411780 0.453008 O\n0.753216 0.395078 0.460137 O\n0.500000 0.409405 0.439434 O\n0.500000 0.731486 0.783182 O\n0.753777 0.745160 0.791717 O\n0.246223 0.745160 0.791717 O\n0.000000 0.744070 0.777357 O\n0.500000 0.464311 0.740540 O\n0.752678 0.476947 0.748537 O\n0.000000 0.477883 0.733693 O\n0.247322 0.476947 0.748537 O\n0.500000 0.140963 0.392899 O\n0.000000 0.144549 0.410236 O\n0.252551 0.134317 0.413864 O\n0.747449 0.134317 0.413864 O\n0.359904 0.095439 0.812084 O\n0.640096 0.095439 0.812084 O\n0.877273 0.089892 0.797468 O\n0.122727 0.089892 0.797468 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1227849142176227,
"density_atomic": 0.09002480656300631,
"volume": 755.3473603123863,
"volume_molar": 6.689423715434747,
"formula_full": "Li8 Mn12 B12 O36",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -548.7383537000001,
"energy_per_atom": -8.069681672058824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -503.9903537,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:28.374000Z",
"spacegroup": 6
},
{
"id": "mp-4169",
"created_at": "2022-09-04T14:48:29.227185Z",
"structure_string": "U2 Si2 O8\n1.0\n-3.507092 3.507092 3.153226\n3.507092 -3.507092 3.153226\n3.507092 3.507092 -3.153226\nU Si O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 U\n0.750000 0.250000 0.500000 U\n0.000000 0.000000 0.000000 Si\n0.250000 0.750000 0.500000 Si\n0.348178 0.167731 0.180447 O\n0.417731 0.737284 0.319553 O\n0.417731 0.098178 0.680447 O\n0.987284 0.167731 0.819553 O\n0.832269 0.651822 0.819553 O\n0.262716 0.582269 0.680447 O\n0.901822 0.582269 0.319553 O\n0.832269 0.012716 0.180447 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"U",
"Si",
"O"
],
"chemical_system": "O-Si-U",
"density": 7.066933595429264,
"density_atomic": 0.07735205187103932,
"volume": 155.13486339064798,
"volume_molar": 7.785366534348777,
"formula_full": "U2 Si2 O8",
"formula_reduced": "USiO4",
"formula_anonymous": "ABC4",
"energy": -114.47056866,
"energy_per_atom": -9.539214055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.97456866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9952751,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:54.041000Z",
"spacegroup": 141
}
]
}