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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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{
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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-27027",
"created_at": "2022-09-04T14:48:15.149121Z",
"structure_string": "Li6 Fe6 P8 O32\n1.0\n8.131735 0.000000 0.000000\n0.000000 7.755380 0.000000\n0.000000 0.935781 10.110686\nLi Fe P O\n6 6 8 32\ndirect\n0.361617 0.637463 0.920667 Li\n0.631619 0.846383 0.336019 Li\n0.131619 0.153617 0.663981 Li\n0.863574 0.341148 0.583873 Li\n0.861617 0.362537 0.079333 Li\n0.363574 0.658852 0.416127 Li\n0.639348 0.852139 0.829560 Fe\n0.139348 0.147861 0.170440 Fe\n0.517993 0.262330 0.131329 Fe\n0.485401 0.277484 0.620809 Fe\n0.985401 0.722516 0.379191 Fe\n0.017993 0.737670 0.868671 Fe\n0.198283 0.548751 0.145965 P\n0.698283 0.451249 0.854035 P\n0.686601 0.451054 0.360043 P\n0.302618 0.049861 0.888994 P\n0.314075 0.055271 0.396133 P\n0.802618 0.950139 0.111006 P\n0.186601 0.548946 0.639957 P\n0.814075 0.944729 0.603867 P\n0.698283 0.363828 0.226854 O\n0.797285 0.873897 0.972976 O\n0.425702 0.900906 0.406760 O\n0.806364 0.853085 0.475528 O\n0.863007 0.805847 0.723146 O\n0.862030 0.808059 0.215956 O\n0.136795 0.681470 0.032163 O\n0.131588 0.691822 0.530182 O\n0.198283 0.636172 0.773146 O\n0.579807 0.611483 0.844502 O\n0.190628 0.632413 0.277180 O\n0.572158 0.603919 0.345855 O\n0.871003 0.510065 0.897259 O\n0.371003 0.489935 0.102741 O\n0.365521 0.498202 0.599159 O\n0.865521 0.501798 0.400841 O\n0.633323 0.017524 0.151231 O\n0.690628 0.367587 0.722820 O\n0.636795 0.318530 0.967837 O\n0.079807 0.388517 0.155498 O\n0.072158 0.396081 0.654145 O\n0.631588 0.308178 0.469818 O\n0.362030 0.191941 0.784044 O\n0.297285 0.126103 0.027024 O\n0.363007 0.194153 0.276854 O\n0.929392 0.101928 0.097227 O\n0.306364 0.146915 0.524472 O\n0.925702 0.099094 0.593240 O\n0.133323 0.982476 0.848769 O\n0.635984 0.991383 0.656349 O\n0.135984 0.008617 0.343651 O\n0.429392 0.898072 0.902773 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.9596926051104924,
"density_atomic": 0.08155233890037128,
"volume": 637.6273286720323,
"volume_molar": 7.384387549395696,
"formula_full": "Li6 Fe6 P8 O32",
"formula_reduced": "Li3Fe3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -391.64496154,
"energy_per_atom": -7.531633875769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.12496154,
"band_gap": 1.6366,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0029544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:08.989000Z",
"spacegroup": 4
}
]
}