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{
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{
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"structure_string": "V7 Cu2 S12\n1.0\n6.656198 0.000000 0.000000\n-1.910457 6.429600 0.000000\n-0.008384 -2.592811 7.598343\nV Cu S\n7 2 12\ndirect\n0.051776 0.357969 0.845544 V\n0.715971 0.024861 0.513009 V\n0.384828 0.689887 0.181181 V\n0.615172 0.310113 0.818819 V\n0.284029 0.975139 0.486991 V\n0.948224 0.642031 0.154456 V\n0.000000 0.000000 0.000000 V\n0.666864 0.667327 0.666065 Cu\n0.333136 0.332673 0.333935 Cu\n0.855759 0.403088 0.627717 S\n0.522502 0.069147 0.295688 S\n0.188328 0.739189 0.963430 S\n0.811672 0.260811 0.036570 S\n0.477498 0.930853 0.704312 S\n0.144241 0.596912 0.372283 S\n0.319541 0.298500 0.014260 S\n0.992328 0.969641 0.688124 S\n0.657596 0.636188 0.350027 S\n0.342404 0.363812 0.649973 S\n0.007672 0.030359 0.311876 S\n0.680459 0.701500 0.985740 S\n",
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"structure_string": "Li4 Mn8 F28\n1.0\n7.597611 0.000000 0.000000\n0.000000 7.262092 0.000000\n0.000000 0.265623 9.792862\nLi Mn F\n4 8 28\ndirect\n0.126044 0.387174 0.381674 Li\n0.373956 0.387174 0.881674 Li\n0.626044 0.612826 0.118326 Li\n0.873956 0.612826 0.618326 Li\n0.619591 0.084045 0.111748 Mn\n0.880409 0.084045 0.611748 Mn\n0.628581 0.350800 0.428759 Mn\n0.871419 0.350800 0.928759 Mn\n0.128581 0.649200 0.071241 Mn\n0.371419 0.649200 0.571241 Mn\n0.119591 0.915955 0.388252 Mn\n0.380409 0.915955 0.888252 Mn\n0.352380 0.015555 0.064111 F\n0.147620 0.015555 0.564111 F\n0.154774 0.144467 0.313332 F\n0.889363 0.183486 0.075951 F\n0.568740 0.173401 0.293332 F\n0.345226 0.144467 0.813332 F\n0.610637 0.183486 0.575951 F\n0.931260 0.173401 0.793332 F\n0.579978 0.323424 0.020521 F\n0.920022 0.323424 0.520521 F\n0.356498 0.438667 0.455668 F\n0.143502 0.438667 0.955668 F\n0.205113 0.502119 0.212903 F\n0.294887 0.502119 0.712903 F\n0.705113 0.497881 0.287097 F\n0.794887 0.497881 0.787097 F\n0.856498 0.561333 0.044332 F\n0.643502 0.561333 0.544332 F\n0.079978 0.676576 0.479479 F\n0.420022 0.676576 0.979479 F\n0.068740 0.826599 0.206668 F\n0.389363 0.816514 0.424049 F\n0.654774 0.855533 0.186668 F\n0.431260 0.826599 0.706668 F\n0.110637 0.816514 0.924049 F\n0.845226 0.855533 0.686668 F\n0.852380 0.984445 0.435889 F\n0.647620 0.984445 0.935889 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.070883684591136,
"density_atomic": 0.07403064897428804,
"volume": 540.3167546713335,
"volume_molar": 8.134658879042895,
"formula_full": "Li4 Mn8 F28",
"formula_reduced": "LiMn2F7",
"formula_anonymous": "AB2C7",
"energy": -246.14691961,
"energy_per_atom": -6.15367299025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.86691961,
"band_gap": 1.5734,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0037228,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.531000Z",
"spacegroup": 14
},
{
"id": "mp-1221918",
"created_at": "2022-09-04T14:48:01.393786Z",
"structure_string": "Mn2 Cr1 Ga3 Se8\n1.0\n26.514640 -1.951840 0.000000\n26.514640 1.951840 0.000000\n26.370958 0.000000 3.377631\nMn Cr Ga Se\n2 1 3 8\ndirect\n0.882204 0.882204 0.882204 Mn\n0.382322 0.382322 0.382322 Mn\n0.117435 0.117435 0.117435 Cr\n0.000291 0.000291 0.000291 Ga\n0.499857 0.499857 0.499857 Ga\n0.617877 0.617877 0.617877 Ga\n0.937709 0.937709 0.937709 Se\n0.438400 0.438400 0.438400 Se\n0.561386 0.561386 0.561386 Se\n0.061152 0.061152 0.061152 Se\n0.648295 0.648295 0.648295 Se\n0.148398 0.148398 0.148398 Se\n0.850498 0.850498 0.850498 Se\n0.350175 0.350175 0.350175 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mn",
"Cr",
"Ga",
"Se"
],
"chemical_system": "Cr-Ga-Mn-Se",
"density": 4.762742960007848,
"density_atomic": 0.04004569996799352,
"volume": 349.60058161524165,
"volume_molar": 15.03817080189181,
"formula_full": "Mn2 Cr1 Ga3 Se8",
"formula_reduced": "Mn2CrGa3Se8",
"formula_anonymous": "AB2C3D8",
"energy": -74.22156014,
"energy_per_atom": -5.301540009999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.44556014,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.5068689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.571000Z",
"spacegroup": 160
},
{
"id": "mp-1043473",
"created_at": "2022-09-04T14:48:01.707153Z",
"structure_string": "Ca2 Ti4 P4 O20\n1.0\n0.000000 5.954902 8.156359\n3.639617 0.000000 8.156359\n3.639617 5.954902 0.000000\nCa Ti P O\n2 4 4 20\ndirect\n0.499827 0.000173 0.000173 Ca\n0.249827 0.750173 0.750173 Ca\n0.875055 0.384355 0.393295 Ti\n0.347295 0.393295 0.384355 Ti\n0.865645 0.374945 0.902705 Ti\n0.856705 0.902705 0.374945 Ti\n0.036937 0.546199 0.963206 P\n0.703801 0.213063 0.796342 P\n0.453658 0.963206 0.546199 P\n0.286794 0.796342 0.213063 P\n0.584186 0.720876 0.447867 O\n0.662032 0.169411 0.337882 O\n0.313735 0.655883 0.394442 O\n0.802133 0.002929 0.665814 O\n0.216228 0.083751 0.756869 O\n0.421479 0.104611 0.365381 O\n0.080589 0.587968 0.419326 O\n0.830674 0.337882 0.169411 O\n0.912118 0.419326 0.587968 O\n0.166249 0.033772 0.306848 O\n0.247071 0.447867 0.720876 O\n0.493131 0.306848 0.033772 O\n0.943152 0.756869 0.083751 O\n0.145389 0.828521 0.141470 O\n0.108530 0.365381 0.104611 O\n0.884619 0.141470 0.828521 O\n0.855558 0.614060 0.936265 O\n0.635940 0.394442 0.655883 O\n0.529124 0.665814 0.002929 O\n0.594117 0.936265 0.614060 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"P",
"O"
],
"chemical_system": "Ca-O-P-Ti",
"density": 3.360519203022611,
"density_atomic": 0.0848524961319969,
"volume": 353.5547139748473,
"volume_molar": 7.0971875130602315,
"formula_full": "Ca2 Ti4 P4 O20",
"formula_reduced": "CaTi2(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -251.41041805,
"energy_per_atom": -8.380347268333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -237.67041805,
"band_gap": 2.5527999999999995,
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"total_magnetization": 0.002066,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.909000Z",
"spacegroup": 43
}
]
}