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{
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{
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{
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{
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"created_at": "2022-09-04T14:41:17.265386Z",
"structure_string": "K6 Ni2 P2 C2 O14\n1.0\n0.004473 0.000079 5.634109\n9.522976 -0.000076 0.006783\n-0.000054 6.893816 0.000096\nK Ni P C O\n6 2 2 2 14\ndirect\n0.753527 0.069751 0.250102 K\n0.246358 0.930184 0.750177 K\n0.254378 0.295744 0.010877 K\n0.254384 0.295739 0.489131 K\n0.745633 0.704149 0.510868 K\n0.745650 0.704137 0.989074 K\n0.244243 0.652648 0.249849 Ni\n0.755618 0.347206 0.749818 Ni\n0.742850 0.419918 0.249992 P\n0.257063 0.580130 0.749991 P\n0.746893 0.082861 0.750063 C\n0.253192 0.917133 0.250021 C\n0.256125 0.052179 0.250205 O\n0.743925 0.947897 0.750198 O\n0.946032 0.154040 0.749969 O\n0.054090 0.846006 0.249911 O\n0.550712 0.157572 0.749985 O\n0.449410 0.842497 0.249927 O\n0.502287 0.500802 0.249947 O\n0.497590 0.499189 0.749973 O\n0.047529 0.474701 0.749986 O\n0.952386 0.525304 0.249951 O\n0.756126 0.323798 0.066908 O\n0.756145 0.323770 0.433093 O\n0.243940 0.676307 0.566952 O\n0.243916 0.676338 0.933031 O\n",
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{
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"created_at": "2022-09-04T14:41:17.268197Z",
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{
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"structure_string": "Li4 Ni8 S12 O48\n1.0\n8.736271 0.000000 0.000000\n0.000000 8.463030 0.000000\n0.000000 8.333759 12.127885\nLi Ni S O\n4 8 12 48\ndirect\n0.782399 0.991258 0.321314 Li\n0.282399 0.008742 0.178686 Li\n0.717601 0.991258 0.821314 Li\n0.217601 0.008742 0.678686 Li\n0.533568 0.366358 0.883175 Ni\n0.962109 0.143512 0.109288 Ni\n0.033568 0.633642 0.616825 Ni\n0.462109 0.856488 0.390712 Ni\n0.537891 0.143512 0.609288 Ni\n0.966432 0.366358 0.383175 Ni\n0.037891 0.856488 0.890712 Ni\n0.466432 0.633642 0.116825 Ni\n0.250862 0.457006 0.006812 S\n0.383424 0.746488 0.649701 S\n0.111596 0.035925 0.354161 S\n0.611596 0.964075 0.145839 S\n0.883424 0.253512 0.850299 S\n0.750862 0.542994 0.493188 S\n0.249138 0.457006 0.506812 S\n0.116576 0.746488 0.149701 S\n0.388404 0.035925 0.854161 S\n0.888404 0.964075 0.645839 S\n0.616576 0.253512 0.350299 S\n0.749138 0.542994 0.993188 S\n0.868055 0.397709 0.059750 O\n0.875344 0.815108 0.622507 O\n0.583146 0.108391 0.324563 O\n0.690290 0.530678 0.902580 O\n0.373450 0.483051 0.930459 O\n0.214886 0.712259 0.671891 O\n0.416664 0.831433 0.532971 O\n0.992714 0.092117 0.267756 O\n0.182496 0.260653 0.061570 O\n0.261878 0.015298 0.313235 O\n0.063702 0.849726 0.453370 O\n0.475551 0.571786 0.720064 O\n0.975551 0.428214 0.779936 O\n0.563702 0.150274 0.046630 O\n0.761878 0.984702 0.186765 O\n0.682496 0.739347 0.438430 O\n0.916664 0.168567 0.967029 O\n0.492714 0.907883 0.232244 O\n0.714886 0.287741 0.828109 O\n0.873450 0.516949 0.569541 O\n0.190290 0.469322 0.597420 O\n0.375344 0.184892 0.877493 O\n0.083146 0.891609 0.175437 O\n0.368055 0.602291 0.440250 O\n0.631945 0.397709 0.559750 O\n0.916854 0.108391 0.824563 O\n0.624656 0.815108 0.122507 O\n0.809710 0.530678 0.402580 O\n0.126550 0.483051 0.430459 O\n0.285114 0.712259 0.171891 O\n0.507286 0.092117 0.767756 O\n0.083336 0.831433 0.032971 O\n0.317504 0.260653 0.561570 O\n0.238122 0.015298 0.813235 O\n0.436298 0.849726 0.953370 O\n0.024449 0.571786 0.220064 O\n0.524449 0.428214 0.279936 O\n0.936298 0.150274 0.546630 O\n0.738122 0.984702 0.686765 O\n0.817504 0.739347 0.938430 O\n0.007286 0.907883 0.732244 O\n0.583336 0.168567 0.467029 O\n0.785114 0.287741 0.328109 O\n0.626550 0.516949 0.069541 O\n0.309710 0.469322 0.097420 O\n0.416854 0.891609 0.675437 O\n0.124656 0.184892 0.377493 O\n0.131945 0.602291 0.940250 O\n",
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"elements": [
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],
"chemical_system": "Li-Ni-O-S",
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"volume_molar": 7.499899675428205,
"formula_full": "Li4 Ni8 S12 O48",
"formula_reduced": "LiNi2(SO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -467.01475894,
"energy_per_atom": -6.486316096388888,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.71075894,
"band_gap": 3.886,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0574792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.973000Z",
"spacegroup": 14
},
{
"id": "mp-1220792",
"created_at": "2022-09-04T14:41:17.297670Z",
"structure_string": "Na2 Ho2 Ti4 O12\n1.0\n5.318431 0.000000 0.000000\n0.000000 5.543034 0.000000\n0.000000 0.000000 7.621794\nNa Ho Ti O\n2 2 4 12\ndirect\n0.495114 0.715577 0.500000 Na\n0.995114 0.284423 0.000000 Na\n0.017906 0.177136 0.500000 Ho\n0.517906 0.822864 0.000000 Ho\n0.513423 0.266249 0.752883 Ti\n0.013423 0.733751 0.252883 Ti\n0.513423 0.266249 0.247117 Ti\n0.013423 0.733751 0.747117 Ti\n0.189254 0.442890 0.696366 O\n0.277580 0.963564 0.290955 O\n0.777580 0.036436 0.209045 O\n0.689254 0.557110 0.803634 O\n0.777580 0.036436 0.790955 O\n0.689254 0.557110 0.196366 O\n0.189254 0.442890 0.303634 O\n0.277580 0.963564 0.709045 O\n0.921493 0.773957 0.500000 O\n0.604973 0.277018 0.500000 O\n0.104973 0.722982 0.000000 O\n0.421493 0.226043 0.000000 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Ho-Na-O-Ti",
"density": 5.611445881240995,
"density_atomic": 0.0890105977203434,
"volume": 224.69234576804772,
"volume_molar": 6.765644669548869,
"formula_full": "Na2 Ho2 Ti4 O12",
"formula_reduced": "NaHoTi2O6",
"formula_anonymous": "ABC2D6",
"energy": -171.66244804,
"energy_per_atom": -8.583122401999999,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -163.41844804,
"band_gap": 2.3878000000000004,
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"updated_at": "2021-11-28T01:35:30.437000Z",
"spacegroup": 31
}
]
}