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{
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{
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{
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{
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"structure_string": "Cu1 Te2\n1.0\n-2.011744 -3.484443 0.000000\n-2.011744 3.484443 0.000000\n0.000000 0.000000 -5.098070\nCu Te\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.666667 0.333333 0.727611 Te\n0.333333 0.666667 0.272389 Te\n",
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{
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{
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"id": "mp-1238367",
"created_at": "2022-09-04T14:48:17.784494Z",
"structure_string": "Mn4 H32 Cl8 O16\n1.0\n10.165395 0.000000 0.000000\n0.000000 7.094567 0.000000\n0.000000 4.628510 10.679677\nMn H Cl O\n4 32 8 16\ndirect\n0.268647 0.222377 0.247172 Mn\n0.231353 0.222377 0.747172 Mn\n0.731353 0.777623 0.752828 Mn\n0.768647 0.777623 0.252828 Mn\n0.357418 0.982395 0.117883 H\n0.142582 0.982395 0.617883 H\n0.642582 0.017605 0.882117 H\n0.857418 0.017605 0.382117 H\n0.450821 0.908875 0.238105 H\n0.049179 0.908875 0.738105 H\n0.549179 0.091125 0.761895 H\n0.950821 0.091125 0.261895 H\n0.304253 0.397024 0.435164 H\n0.195747 0.397024 0.935164 H\n0.695747 0.602976 0.564836 H\n0.804253 0.602976 0.064836 H\n0.254871 0.751683 0.291739 H\n0.245129 0.751683 0.791739 H\n0.745129 0.248317 0.708261 H\n0.754871 0.248317 0.208261 H\n0.636566 0.394363 0.411462 H\n0.863434 0.394363 0.911462 H\n0.363434 0.605637 0.588538 H\n0.136566 0.605637 0.088538 H\n0.320419 0.698827 0.571602 H\n0.179581 0.698827 0.071602 H\n0.679581 0.301173 0.428398 H\n0.820419 0.301173 0.928398 H\n0.421907 0.555696 0.092018 H\n0.078093 0.555696 0.592018 H\n0.578093 0.444304 0.907982 H\n0.921907 0.444304 0.407982 H\n0.528528 0.386995 0.164186 H\n0.971472 0.386995 0.664186 H\n0.471472 0.613005 0.835814 H\n0.028528 0.613005 0.335814 H\n0.162236 0.996814 0.435205 Cl\n0.337764 0.996814 0.935205 Cl\n0.837764 0.003186 0.564795 Cl\n0.662236 0.003186 0.064795 Cl\n0.098571 0.229636 0.103180 Cl\n0.401429 0.229636 0.603180 Cl\n0.901429 0.770364 0.896820 Cl\n0.598571 0.770364 0.396820 Cl\n0.360563 0.955618 0.209124 O\n0.139437 0.955618 0.709124 O\n0.639437 0.044382 0.790876 O\n0.860563 0.044382 0.290876 O\n0.272717 0.457154 0.346006 O\n0.227283 0.457154 0.846006 O\n0.727283 0.542846 0.653994 O\n0.772717 0.542846 0.153994 O\n0.695697 0.366071 0.158621 O\n0.804303 0.366071 0.658621 O\n0.304303 0.633929 0.841379 O\n0.195697 0.633929 0.341379 O\n0.432401 0.411623 0.148128 O\n0.067599 0.411623 0.648128 O\n0.567599 0.588377 0.851872 O\n0.932401 0.588377 0.351872 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Mn",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-Mn-O",
"density": 1.7067029780461123,
"density_atomic": 0.07790099040257542,
"volume": 770.2084362462276,
"volume_molar": 7.730506029357115,
"formula_full": "Mn4 H32 Cl8 O16",
"formula_reduced": "MnH8(ClO2)2",
"formula_anonymous": "AB2C4D8",
"energy": -301.72869861000004,
"energy_per_atom": -5.028811643500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.15269861,
"band_gap": 3.9712,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9947583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:01.482000Z",
"spacegroup": 14
},
{
"id": "mp-772072",
"created_at": "2022-09-04T14:48:18.232760Z",
"structure_string": "Li8 Fe4 Si4 C4 O28\n1.0\n0.203994 -0.000100 5.147606\n17.114115 -0.000115 0.269219\n-0.000042 6.297227 -0.000122\nLi Fe Si C O\n8 4 4 4 28\ndirect\n0.212171 0.113332 0.508908 Li\n0.212370 0.613113 0.509425 Li\n0.212175 0.113338 0.991110 Li\n0.212382 0.613117 0.990592 Li\n0.787716 0.386715 0.491054 Li\n0.787606 0.886920 0.490421 Li\n0.787713 0.386710 0.008932 Li\n0.787593 0.886916 0.009564 Li\n0.795153 0.673885 0.750002 Fe\n0.204654 0.326052 0.250003 Fe\n0.795178 0.173938 0.750004 Fe\n0.204959 0.826083 0.249994 Fe\n0.714061 0.215894 0.249995 Si\n0.714069 0.715936 0.249998 Si\n0.285810 0.284119 0.750002 Si\n0.286006 0.784044 0.750002 Si\n0.731411 0.026350 0.749997 C\n0.731245 0.526470 0.750001 C\n0.268567 0.473628 0.250004 C\n0.268870 0.973519 0.250000 C\n0.291468 0.047050 0.250001 O\n0.291617 0.547180 0.250003 O\n0.708492 0.452951 0.750002 O\n0.708458 0.952821 0.749998 O\n0.959835 0.056347 0.750002 O\n0.959676 0.556546 0.750004 O\n0.040105 0.443654 0.249996 O\n0.040514 0.943432 0.249996 O\n0.534293 0.077482 0.749991 O\n0.534116 0.577639 0.749996 O\n0.465701 0.422482 0.250011 O\n0.465997 0.922401 0.250003 O\n0.168229 0.197240 0.749991 O\n0.168255 0.697240 0.750001 O\n0.831651 0.302768 0.250009 O\n0.831802 0.802743 0.249998 O\n0.393504 0.228156 0.249981 O\n0.393499 0.728179 0.249988 O\n0.606407 0.271832 0.750016 O\n0.606576 0.771792 0.750012 O\n0.817847 0.161493 0.050061 O\n0.817975 0.661524 0.050101 O\n0.817836 0.161493 0.449936 O\n0.817963 0.661525 0.449902 O\n0.182059 0.338516 0.550071 O\n0.182190 0.838459 0.550095 O\n0.182051 0.338516 0.949928 O\n0.182178 0.838460 0.949899 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Si",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-Si",
"density": 2.6574772803600215,
"density_atomic": 0.08657708629663231,
"volume": 554.4192124408223,
"volume_molar": 6.955813619514531,
"formula_full": "Li8 Fe4 Si4 C4 O28",
"formula_reduced": "Li2FeSiCO7",
"formula_anonymous": "ABCD2E7",
"energy": -351.7970926,
"energy_per_atom": -7.329106095833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.5370926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0055209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:48.740000Z",
"spacegroup": 11
}
]
}