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{
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{
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{
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"structure_string": "V1 Cr1 P2 O8 F2\n1.0\n5.101993 0.000000 0.000000\n-0.592033 5.258361 0.000000\n-2.100108 -2.692702 6.478487\nV Cr P O F\n1 1 2 8 2\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Cr\n0.918151 0.604221 0.754960 P\n0.081849 0.395779 0.245040 P\n0.442044 0.308407 0.914138 O\n0.143051 0.624520 0.597850 O\n0.024153 0.994570 0.668025 O\n0.012196 0.580250 0.117790 O\n0.987804 0.419750 0.882210 O\n0.975847 0.005430 0.331975 O\n0.856949 0.375480 0.402150 O\n0.557956 0.691593 0.085862 O\n0.630589 0.797565 0.256141 F\n0.369411 0.202435 0.743859 F\n",
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{
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"structure_string": "Ca1 Mg6 Nb1 O8\n1.0\n8.866461 0.000000 0.000000\n0.000000 4.411051 0.000000\n0.000000 0.000000 4.411051\nCa Mg Nb O\n1 6 1 8\ndirect\n-0.000000 0.000000 -0.000000 Ca\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250171 0.000000 0.500000 Mg\n0.749829 -0.000000 0.500000 Mg\n0.250171 0.500000 0.000000 Mg\n0.749829 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Nb\n0.252471 0.000000 0.000000 O\n0.747529 -0.000000 -0.000000 O\n0.250774 0.500000 0.500000 O\n0.749226 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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{
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"structure_string": "Li36 Ni8 O32\n1.0\n9.138224 0.000000 0.000000\n0.000000 9.139472 0.000000\n0.000000 0.000000 9.408974\nLi Ni O\n36 8 32\ndirect\n0.863994 0.366757 0.644560 Li\n0.363994 0.133243 0.644560 Li\n0.164364 0.888409 0.633477 Li\n0.664364 0.611591 0.633477 Li\n0.642333 0.153904 0.633446 Li\n0.142333 0.346096 0.633446 Li\n0.581171 0.878659 0.588488 Li\n0.081171 0.621341 0.588488 Li\n0.081171 0.121341 0.411512 Li\n0.581171 0.378659 0.411512 Li\n0.142333 0.846096 0.366554 Li\n0.642333 0.653904 0.366554 Li\n0.164364 0.388409 0.366523 Li\n0.664364 0.111591 0.366523 Li\n0.863994 0.866757 0.355440 Li\n0.363994 0.633243 0.355440 Li\n0.640152 0.383094 0.138029 Li\n0.140152 0.116906 0.138029 Li\n0.347674 0.888760 0.142085 Li\n0.847674 0.611240 0.142085 Li\n0.371684 0.347542 0.130487 Li\n0.871684 0.152458 0.130487 Li\n0.102709 0.380835 0.102064 Li\n0.602709 0.119165 0.102064 Li\n0.895491 0.885115 0.089318 Li\n0.395491 0.614885 0.089318 Li\n0.895491 0.385115 0.910682 Li\n0.395491 0.114885 0.910682 Li\n0.602709 0.619165 0.897936 Li\n0.102709 0.880835 0.897936 Li\n0.371684 0.847542 0.869513 Li\n0.871684 0.652458 0.869513 Li\n0.347674 0.388760 0.857915 Li\n0.847674 0.111240 0.857915 Li\n0.640152 0.883094 0.861971 Li\n0.140152 0.616906 0.861971 Li\n0.877629 0.870718 0.628135 Ni\n0.377629 0.629282 0.628135 Ni\n0.877629 0.370718 0.371865 Ni\n0.377629 0.129282 0.371865 Ni\n0.622202 0.850288 0.130169 Ni\n0.122202 0.649712 0.130169 Ni\n0.622202 0.350288 0.869831 Ni\n0.122202 0.149712 0.869831 Ni\n0.504381 0.734913 0.744605 O\n0.004381 0.765087 0.744605 O\n0.746643 0.983963 0.722009 O\n0.246643 0.516037 0.722009 O\n0.006891 0.941244 0.498092 O\n0.506891 0.558756 0.498092 O\n0.751587 0.772122 0.511724 O\n0.251587 0.727878 0.511724 O\n0.751587 0.272122 0.488276 O\n0.251587 0.227878 0.488276 O\n0.006891 0.441244 0.501908 O\n0.506891 0.058756 0.501908 O\n0.746643 0.483963 0.277991 O\n0.246643 0.016037 0.277991 O\n0.504381 0.234913 0.255395 O\n0.004381 0.265087 0.255395 O\n0.996498 0.759982 0.229399 O\n0.496498 0.740018 0.229399 O\n0.746862 0.988438 0.214238 O\n0.246862 0.511562 0.214238 O\n0.501778 0.960405 0.005296 O\n0.001778 0.539595 0.005296 O\n0.740572 0.749835 0.003051 O\n0.240572 0.750165 0.003051 O\n0.740572 0.249835 0.996949 O\n0.240572 0.250165 0.996949 O\n0.501778 0.460405 0.994704 O\n0.001778 0.039595 0.994704 O\n0.246862 0.011562 0.785762 O\n0.746862 0.488438 0.785762 O\n0.996498 0.259982 0.770601 O\n0.496498 0.240018 0.770601 O\n",
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{
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"structure_string": "Mg2 Ni4 O8\n1.0\n5.032124 -0.000082 -2.642073\n-1.387176 4.837321 -2.642156\n-0.056697 -0.075345 6.005441\nMg Ni O\n2 4 8\ndirect\n0.375003 0.625001 0.750004 Mg\n0.624997 0.374999 0.249996 Mg\n0.000000 0.000000 0.499999 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.499999 Ni\n0.000000 0.000000 0.000000 Ni\n0.760726 0.786079 0.521459 O\n0.764636 0.239278 0.978548 O\n0.213920 0.239276 0.978543 O\n0.239274 0.213921 0.478542 O\n0.239277 0.764633 0.478547 O\n0.235364 0.760722 0.021452 O\n0.760723 0.235367 0.521454 O\n0.786080 0.760724 0.021457 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Ni",
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],
"chemical_system": "Mg-Ni-O",
"density": 4.737860838257329,
"density_atomic": 0.09710002273036973,
"volume": 144.1812226849382,
"volume_molar": 6.201997271125736,
"formula_full": "Mg2 Ni4 O8",
"formula_reduced": "Mg(NiO2)2",
"formula_anonymous": "AB2C4",
"energy": -87.85264463,
"energy_per_atom": -6.275188902142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.19264463,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9982459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.545000Z",
"spacegroup": 141
},
{
"id": "mp-1212521",
"created_at": "2022-09-04T14:46:27.422139Z",
"structure_string": "Gd4 S4 Br4\n1.0\n6.969797 0.000000 0.000000\n0.000000 6.821569 0.000000\n0.000000 1.099716 6.750710\nGd S Br\n4 4 4\ndirect\n0.964665 0.789601 0.318704 Gd\n0.035335 0.210399 0.681296 Gd\n0.464665 0.710399 0.681296 Gd\n0.535335 0.289601 0.318704 Gd\n0.739787 0.991848 0.554311 S\n0.260213 0.008152 0.445689 S\n0.239787 0.508152 0.445689 S\n0.760213 0.491848 0.554311 S\n0.616025 0.712668 0.084690 Br\n0.383975 0.287332 0.915310 Br\n0.116025 0.787332 0.915310 Br\n0.883975 0.212668 0.084690 Br\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"S",
"Br"
],
"chemical_system": "Br-Gd-S",
"density": 5.57135636214578,
"density_atomic": 0.03738758287701622,
"volume": 320.9621771878953,
"volume_molar": 16.10732841384639,
"formula_full": "Gd4 S4 Br4",
"formula_reduced": "GdSBr",
"formula_anonymous": "ABC",
"energy": -107.57389479,
"energy_per_atom": -8.9644912325,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -103.42589479,
"band_gap": 1.6455,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.707000Z",
"spacegroup": 14
},
{
"id": "mp-1222112",
"created_at": "2022-09-04T14:46:25.445885Z",
"structure_string": "Mn10 Cr8 O24\n1.0\n6.172223 0.000000 0.000000\n-0.028135 8.525053 0.000000\n-3.076305 -4.249233 9.203577\nMn Cr O\n10 8 24\ndirect\n0.415698 0.041468 0.333532 Mn\n0.085678 0.708367 0.667405 Mn\n0.749807 0.374523 0.001035 Mn\n0.914322 0.291633 0.332595 Mn\n0.584302 0.958532 0.666468 Mn\n0.250193 0.625477 0.998965 Mn\n0.837453 0.335232 0.669735 Mn\n0.500000 0.000000 0.000000 Mn\n0.162547 0.664768 0.330265 Mn\n0.500000 0.500000 0.500000 Mn\n0.167572 0.165758 0.833503 Cr\n0.832428 0.834242 0.166497 Cr\n0.669902 0.666246 0.834035 Cr\n0.330098 0.333754 0.165965 Cr\n0.000000 0.000000 0.500000 Cr\n0.334472 0.333428 0.667172 Cr\n0.000000 0.000000 0.000000 Cr\n0.665528 0.666572 0.332828 Cr\n0.631894 0.427457 0.335182 O\n0.303480 0.094309 0.666455 O\n0.969666 0.761923 0.001750 O\n0.356318 0.576350 0.179352 O\n0.023360 0.242951 0.513237 O\n0.688220 0.910271 0.847143 O\n0.493220 0.725875 0.481650 O\n0.165422 0.394158 0.815283 O\n0.831079 0.061797 0.148817 O\n0.175468 0.432687 0.321254 O\n0.862031 0.101526 0.666363 O\n0.527864 0.769260 0.999612 O\n0.696520 0.905691 0.333545 O\n0.368106 0.572543 0.664818 O\n0.030334 0.238077 0.998250 O\n0.976640 0.757049 0.486763 O\n0.643682 0.423650 0.820648 O\n0.311780 0.089729 0.152857 O\n0.834578 0.605842 0.184717 O\n0.506780 0.274125 0.518350 O\n0.168921 0.938203 0.851183 O\n0.137969 0.898474 0.333637 O\n0.824532 0.567313 0.678746 O\n0.472136 0.230740 0.000388 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Mn-O",
"density": 4.626722884286907,
"density_atomic": 0.08672692415862114,
"volume": 484.27867594131624,
"volume_molar": 6.943796079964362,
"formula_full": "Mn10 Cr8 O24",
"formula_reduced": "Mn5Cr4O12",
"formula_anonymous": "A4B5C12",
"energy": -381.08912799,
"energy_per_atom": -9.073550666428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -331.92912799,
"band_gap": 0.1472000000000002,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.385000Z",
"spacegroup": 2
},
{
"id": "mp-1206675",
"created_at": "2022-09-04T14:46:22.406769Z",
"structure_string": "Pu1 C2\n1.0\n3.660055 0.000000 0.000000\n0.000000 3.660055 0.000000\n-1.830027 -1.830027 3.067775\nPu C\n1 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.391983 0.391983 0.783967 C\n0.608017 0.608017 0.216033 C\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"C"
],
"chemical_system": "C-Pu",
"density": 10.82978517004411,
"density_atomic": 0.07299994409077518,
"volume": 41.09592188549502,
"volume_molar": 8.249514208547186,
"formula_full": "Pu1 C2",
"formula_reduced": "PuC2",
"formula_anonymous": "AB2",
"energy": -32.69385494,
"energy_per_atom": -10.897951646666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -32.69385494,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:31.197000Z",
"spacegroup": 139
}
]
}