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{
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{
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{
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{
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"created_at": "2022-09-04T14:40:56.465607Z",
"structure_string": "Ta5 Se10\n1.0\n7.802667 0.000000 0.000000\n-2.633451 7.796802 0.000000\n-1.320818 -1.539098 9.548419\nTa Se\n5 10\ndirect\n0.000000 0.000000 0.000000 Ta\n0.035413 0.188511 0.249119 Ta\n0.964587 0.811489 0.750881 Ta\n0.651447 0.137829 0.132368 Ta\n0.348553 0.862171 0.867632 Ta\n0.041413 0.898767 0.245099 Se\n0.958587 0.101233 0.754901 Se\n0.772558 0.673318 0.919138 Se\n0.227442 0.326682 0.080862 Se\n0.405521 0.856655 0.124530 Se\n0.594479 0.143345 0.875470 Se\n0.840622 0.280325 0.392008 Se\n0.159378 0.719675 0.607992 Se\n0.467103 0.644972 0.760932 Se\n0.532897 0.355028 0.239068 Se\n",
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{
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{
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"structure_string": "Li4 Ni2 P4 O14\n1.0\n2.788004 7.232635 0.000000\n-2.788004 7.232635 0.000000\n0.000000 3.669732 6.997399\nLi Ni P O\n4 2 4 14\ndirect\n0.935274 0.627942 0.805746 Li\n0.372058 0.064726 0.694254 Li\n0.627942 0.935274 0.305746 Li\n0.064726 0.372058 0.194254 Li\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.531306 0.245365 0.857934 P\n0.245365 0.531306 0.357934 P\n0.754635 0.468694 0.642066 P\n0.468694 0.754635 0.142066 P\n0.706991 0.059652 0.713687 O\n0.258402 0.351964 0.919830 O\n0.116606 0.664971 0.528110 O\n0.059652 0.706991 0.213687 O\n0.351964 0.258402 0.419830 O\n0.664971 0.116606 0.028110 O\n0.335029 0.883394 0.971890 O\n0.648036 0.741598 0.580170 O\n0.940348 0.293009 0.786313 O\n0.883394 0.335029 0.471890 O\n0.741598 0.648036 0.080170 O\n0.293009 0.940348 0.286313 O\n0.503120 0.496880 0.750000 O\n0.496880 0.503120 0.250000 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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],
"chemical_system": "Li-Ni-O-P",
"density": 2.9011649956591095,
"density_atomic": 0.0850461515996568,
"volume": 282.1997180187146,
"volume_molar": 7.081026768087531,
"formula_full": "Li4 Ni2 P4 O14",
"formula_reduced": "Li2NiP2O7",
"formula_anonymous": "AB2C2D7",
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"energy_per_atom": -7.0456952345833335,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -154.39668563,
"band_gap": 2.3814,
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"total_magnetization": 4.0001114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.057000Z",
"spacegroup": 15
},
{
"id": "mp-567",
"created_at": "2022-09-04T14:40:57.113298Z",
"structure_string": "La6 S8\n1.0\n-4.370138 4.370138 4.370138\n4.370138 -4.370138 4.370138\n4.370138 4.370138 -4.370138\nLa S\n6 8\ndirect\n0.875000 0.125000 0.750000 La\n0.375000 0.250000 0.625000 La\n0.125000 0.750000 0.875000 La\n0.750000 0.875000 0.125000 La\n0.250000 0.625000 0.375000 La\n0.625000 0.375000 0.250000 La\n0.650100 0.650100 0.650100 S\n0.500000 0.000000 0.349900 S\n0.000000 0.349900 0.500000 S\n0.349900 0.500000 0.000000 S\n0.000000 0.849900 0.500000 S\n0.849900 0.500000 0.000000 S\n0.150100 0.150100 0.150100 S\n0.500000 0.000000 0.849900 S\n",
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"elements": [
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],
"chemical_system": "La-S",
"density": 5.421398752978808,
"density_atomic": 0.041935573858080596,
"volume": 333.84543746507785,
"volume_molar": 14.36045868927483,
"formula_full": "La6 S8",
"formula_reduced": "La3S4",
"formula_anonymous": "A3B4",
"energy": -96.99115902,
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"formation_energy": null,
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"energy_uncorrected": -92.96715902,
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"total_magnetization": 0.9350552,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.906000Z",
"spacegroup": 220
}
]
}