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{
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{
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{
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"created_at": "2022-09-04T14:41:10.670673Z",
"structure_string": "La3 Ti2 N3 O4\n1.0\n-1.977456 1.977456 10.382151\n1.977456 -1.977456 10.382151\n1.977456 1.977456 -10.382151\nLa Ti N O\n3 2 3 4\ndirect\n0.000000 0.000000 0.000000 La\n0.182072 0.182072 0.000000 La\n0.817928 0.817928 0.000000 La\n0.406802 0.406802 0.000000 Ti\n0.593198 0.593198 0.000000 Ti\n0.500000 0.500000 0.000000 N\n0.099958 0.599958 0.500000 N\n0.400042 0.900042 0.500000 N\n0.294911 0.294911 0.000000 O\n0.705089 0.705089 0.000000 O\n0.604800 0.104800 0.500000 O\n0.895200 0.395200 0.500000 O\n",
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{
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"structure_string": "Sm4 Cu4 O10\n1.0\n3.766614 0.000000 0.000000\n0.000000 5.789798 0.000000\n0.000000 0.000000 9.891871\nSm Cu O\n4 4 10\ndirect\n0.500000 0.144459 0.849603 Sm\n0.500000 0.355541 0.349603 Sm\n0.500000 0.644459 0.650397 Sm\n0.500000 0.855541 0.150397 Sm\n0.000000 0.189037 0.592962 Cu\n0.000000 0.310963 0.092962 Cu\n0.000000 0.689037 0.907038 Cu\n0.000000 0.810963 0.407038 Cu\n0.000000 0.000000 0.000000 O\n0.000000 0.099202 0.300940 O\n0.500000 0.234058 0.602466 O\n0.500000 0.265942 0.102466 O\n0.000000 0.400798 0.800940 O\n0.000000 0.500000 0.500000 O\n0.000000 0.599202 0.199060 O\n0.500000 0.734058 0.897534 O\n0.500000 0.765942 0.397534 O\n0.000000 0.900798 0.699060 O\n",
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{
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"structure_string": "Tb4 Nb4 O14\n1.0\n0.000000 5.205230 5.205230\n5.205230 0.000000 5.205230\n5.205230 5.205230 0.000000\nTb Nb O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Tb\n0.125000 0.125000 0.625000 Tb\n0.625000 0.125000 0.125000 Tb\n0.125000 0.125000 0.125000 Tb\n0.625000 0.625000 0.625000 Nb\n0.125000 0.625000 0.625000 Nb\n0.625000 0.125000 0.625000 Nb\n0.625000 0.625000 0.125000 Nb\n0.280603 0.719397 0.719397 O\n0.530603 0.969397 0.969397 O\n0.719397 0.280603 0.719397 O\n0.719397 0.719397 0.280603 O\n0.280603 0.280603 0.719397 O\n0.000000 0.000000 0.000000 O\n0.280603 0.719397 0.280603 O\n0.969397 0.530603 0.969397 O\n0.969397 0.969397 0.530603 O\n0.250000 0.250000 0.250000 O\n0.530603 0.969397 0.530603 O\n0.530603 0.530603 0.969397 O\n0.719397 0.280603 0.280603 O\n0.969397 0.530603 0.530603 O\n",
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{
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"structure_string": "K2 Ge2 P2 C2 O14\n1.0\n6.241186 0.000000 0.000000\n0.000000 5.129530 0.000000\n0.000000 0.401272 10.428487\nK Ge P C O\n2 2 2 2 14\ndirect\n0.638896 0.765232 0.799647 K\n0.138896 0.234768 0.200353 K\n0.221065 0.219992 0.640610 Ge\n0.721065 0.780008 0.359390 Ge\n0.724847 0.272964 0.553912 P\n0.224847 0.727036 0.446088 P\n0.255434 0.294684 0.861457 C\n0.755434 0.705316 0.138543 C\n0.791321 0.667877 0.024603 O\n0.233348 0.059915 0.809685 O\n0.240396 0.482571 0.767656 O\n0.916867 0.216903 0.644759 O\n0.532045 0.211341 0.642310 O\n0.226613 0.890986 0.566102 O\n0.721318 0.568907 0.512665 O\n0.221318 0.431093 0.487335 O\n0.726613 0.109014 0.433898 O\n0.032045 0.788659 0.357690 O\n0.416867 0.783097 0.355241 O\n0.740396 0.517429 0.232344 O\n0.733348 0.940085 0.190315 O\n0.291321 0.332123 0.975397 O\n",
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{
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"structure_string": "Ce3 Th3 O11\n1.0\n3.932595 0.000000 0.000000\n0.000000 6.873752 0.000000\n0.000000 0.007351 9.675671\nCe Th O\n3 3 11\ndirect\n0.500000 0.169748 0.655865 Ce\n0.500000 0.515473 0.000211 Ce\n0.000000 0.987169 0.006288 Ce\n0.000000 0.661808 0.672680 Th\n0.000000 0.332131 0.328556 Th\n0.500000 0.833132 0.335595 Th\n0.500000 0.166928 0.413111 O\n0.000000 0.668455 0.917959 O\n0.500000 0.483587 0.758546 O\n0.000000 0.337915 0.576038 O\n0.000000 0.019677 0.767787 O\n0.500000 0.828691 0.589072 O\n0.000000 0.666040 0.417599 O\n0.500000 0.502875 0.245316 O\n0.000000 0.313966 0.065693 O\n0.000000 0.996918 0.254833 O\n0.500000 0.848819 0.078185 O\n",
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{
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"structure_string": "Ca2 Gd4 O8\n1.0\n1.685272 -5.624560 0.000000\n1.685272 5.624560 0.000000\n0.000000 0.000000 11.062383\nCa Gd O\n2 4 8\ndirect\n0.889035 0.110965 0.250000 Ca\n0.110965 0.889035 0.750000 Ca\n0.632147 0.367853 0.425120 Gd\n0.632147 0.367853 0.074880 Gd\n0.367853 0.632147 0.574880 Gd\n0.367853 0.632147 0.925120 Gd\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.733262 0.266738 0.613968 O\n0.528783 0.471217 0.250000 O\n0.471217 0.528783 0.750000 O\n0.266738 0.733262 0.386032 O\n0.733262 0.266738 0.886032 O\n0.266738 0.733262 0.113968 O\n",
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{
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"formula_reduced": "Mn5OF11",
"formula_anonymous": "AB5C11",
"energy": -117.74282745,
"energy_per_atom": -6.926048673529412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.63382745,
"band_gap": 1.0959,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0050947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:45.026000Z",
"spacegroup": 1
},
{
"id": "mp-754179",
"created_at": "2022-09-04T14:40:56.070227Z",
"structure_string": "Li2 Mn2 P4 O16\n1.0\n-4.704312 0.000000 0.000000\n-2.352156 4.471899 -0.042076\n0.000000 -2.078637 -13.419795\nLi Mn P O\n2 2 4 16\ndirect\n0.955893 0.000000 0.750000 Li\n0.044107 0.000000 0.250000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.676829 0.694450 0.111297 P\n0.628721 0.694450 0.611297 P\n0.371279 0.305550 0.388703 P\n0.323171 0.305550 0.888703 P\n0.868828 0.879242 0.117334 O\n0.746241 0.730247 0.715218 O\n0.771731 0.790103 0.529845 O\n0.937622 0.357375 0.085073 O\n0.705002 0.357375 0.585073 O\n0.438166 0.790103 0.029845 O\n0.523513 0.730247 0.215218 O\n0.251930 0.879242 0.617334 O\n0.748070 0.120758 0.382666 O\n0.476487 0.269753 0.784782 O\n0.561834 0.209897 0.970155 O\n0.294998 0.642625 0.414927 O\n0.062378 0.642625 0.914927 O\n0.228269 0.209897 0.470155 O\n0.253759 0.269753 0.284782 O\n0.131172 0.120758 0.882666 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9580526759171657,
"density_atomic": 0.08488770291828378,
"volume": 282.7264630202485,
"volume_molar": 7.094243987020297,
"formula_full": "Li2 Mn2 P4 O16",
"formula_reduced": "LiMn(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -177.42892585,
"energy_per_atom": -7.392871910416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.10092585,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0049404,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.167000Z",
"spacegroup": 15
}
]
}