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{
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{
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{
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"created_at": "2022-09-04T14:40:55.535603Z",
"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.787145 0.000000 0.000000\n0.000000 8.885582 0.000000\n0.000000 0.093158 10.262464\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.501352 0.083558 0.879343 Na\n0.498648 0.083558 0.379343 Na\n0.248934 0.255451 0.624818 Na\n0.751066 0.255451 0.124818 Na\n0.751437 0.743654 0.876425 Na\n0.248253 0.743242 0.875993 Na\n0.751747 0.743242 0.375993 Na\n0.248563 0.743654 0.376425 Na\n0.733580 0.270437 0.617748 Li\n0.266420 0.270437 0.117748 Li\n0.992599 0.914449 0.626433 Li\n0.007401 0.914449 0.126433 Li\n0.001703 0.359978 0.889122 Mn\n0.998297 0.359978 0.389122 Mn\n0.499079 0.639728 0.612002 Mn\n0.500921 0.639728 0.112002 Mn\n0.504598 0.408938 0.853389 P\n0.495402 0.408938 0.353389 P\n0.995079 0.590710 0.649115 P\n0.004921 0.590710 0.149115 P\n0.999015 0.053156 0.865098 C\n0.000985 0.053156 0.365098 C\n0.508334 0.944839 0.631614 C\n0.491666 0.944839 0.131614 C\n0.525123 0.090486 0.640648 O\n0.474877 0.090486 0.140648 O\n0.999024 0.092511 0.986860 O\n0.000976 0.092511 0.486860 O\n0.998351 0.154639 0.772346 O\n0.001649 0.154639 0.272346 O\n0.319528 0.316799 0.895524 O\n0.686927 0.318104 0.899936 O\n0.313073 0.318104 0.399936 O\n0.680472 0.316799 0.395524 O\n0.511990 0.422687 0.700804 O\n0.981689 0.430179 0.589267 O\n0.488010 0.422687 0.200804 O\n0.018311 0.430179 0.089267 O\n0.499783 0.569701 0.910763 O\n0.998804 0.571508 0.800238 O\n0.500217 0.569701 0.410763 O\n0.001196 0.571508 0.300238 O\n0.816915 0.691955 0.609559 O\n0.181735 0.679809 0.605971 O\n0.818265 0.679809 0.105971 O\n0.183085 0.691955 0.109559 O\n0.498874 0.860856 0.736136 O\n0.501126 0.860856 0.236136 O\n0.499724 0.880626 0.518582 O\n0.500276 0.880626 0.018582 O\n0.000030 0.912000 0.832270 O\n0.999970 0.912000 0.332270 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.8208109871153977,
"density_atomic": 0.08401922869838108,
"volume": 618.9059433843858,
"volume_molar": 7.167574438964158,
"formula_full": "Na8 Li4 Mn4 P4 C4 O28",
"formula_reduced": "Na2LiMnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -375.3467829,
"energy_per_atom": -7.218207363461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.4387829,
"band_gap": 3.3549,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.499000Z",
"spacegroup": 7
},
{
"id": "mp-1188759",
"created_at": "2022-09-04T14:40:28.869857Z",
"structure_string": "Tm4 Ga12 Pd1\n1.0\n-4.302581 4.302581 4.302581\n4.302581 -4.302581 4.302581\n4.302581 4.302581 -4.302581\nTm Ga Pd\n4 12 1\ndirect\n0.000000 0.000000 0.500000 Tm\n0.000000 0.500000 0.000000 Tm\n0.500000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Tm\n0.750000 0.250000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.500000 0.750000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.750000 0.250000 Ga\n0.704027 0.704027 0.000000 Ga\n0.295973 0.000000 0.295973 Ga\n0.000000 0.295973 0.295973 Ga\n0.295973 0.295973 0.000000 Ga\n0.704027 0.000000 0.704027 Ga\n0.000000 0.704027 0.704027 Ga\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Tm",
"Ga",
"Pd"
],
"chemical_system": "Ga-Pd-Tm",
"density": 8.43730885150455,
"density_atomic": 0.05335827301770874,
"volume": 318.60101608532153,
"volume_molar": 11.286236265557827,
"formula_full": "Tm4 Ga12 Pd1",
"formula_reduced": "Tm4Ga12Pd",
"formula_anonymous": "AB4C12",
"energy": -69.27980572,
"energy_per_atom": -4.075282689411765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.27980572,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0138494,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.496000Z",
"spacegroup": 229
}
]
}