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{
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{
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{
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"structure_string": "Na24 Pb4 O16\n1.0\n-5.649759 5.649759 5.649759\n5.649759 -5.649759 5.649759\n5.649759 5.649759 -5.649759\nNa Pb O\n24 4 16\ndirect\n0.467519 0.742758 0.467519 Na\n0.724761 0.724761 0.257242 Na\n0.233840 0.453574 0.453574 Na\n0.257242 0.724761 0.724761 Na\n0.780266 0.000000 0.546426 Na\n0.532481 0.000000 0.275239 Na\n0.453574 0.453574 0.233840 Na\n0.766160 0.219734 0.219734 Na\n0.546426 0.000000 0.780266 Na\n0.453574 0.233840 0.453574 Na\n0.724761 0.257242 0.724761 Na\n0.000000 0.780266 0.546426 Na\n0.742758 0.467519 0.467519 Na\n0.467519 0.467519 0.742758 Na\n0.000000 0.275239 0.532481 Na\n0.532481 0.275239 0.000000 Na\n0.275239 0.532481 0.000000 Na\n0.546426 0.780266 0.000000 Na\n0.219734 0.766160 0.219734 Na\n0.275239 0.000000 0.532481 Na\n0.219734 0.219734 0.766160 Na\n0.000000 0.546426 0.780266 Na\n0.780266 0.546426 0.000000 Na\n0.000000 0.532481 0.275239 Na\n0.000000 0.000000 0.253929 Pb\n0.000000 0.253929 0.000000 Pb\n0.746071 0.746071 0.746071 Pb\n0.253929 0.000000 0.000000 Pb\n0.000000 0.768841 0.286469 O\n0.500000 0.500000 0.000000 O\n0.000000 0.286469 0.768841 O\n0.231159 0.231159 0.517628 O\n0.713531 0.713531 0.482372 O\n0.768841 0.286469 0.000000 O\n0.768841 0.000000 0.286469 O\n0.231159 0.517628 0.231159 O\n0.000000 0.500000 0.500000 O\n0.517628 0.231159 0.231159 O\n0.482372 0.713531 0.713531 O\n0.286469 0.768841 0.000000 O\n0.286469 0.000000 0.768841 O\n0.000000 0.000000 0.000000 O\n0.713531 0.482372 0.713531 O\n0.500000 0.000000 0.500000 O\n",
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{
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"chemical_system": "Na-Ni-O",
"density": 4.5994493272715795,
"density_atomic": 0.09745971661932414,
"volume": 164.17039321482645,
"volume_molar": 6.179107603526461,
"formula_full": "Na4 Ni4 O8",
"formula_reduced": "NaNiO2",
"formula_anonymous": "ABC2",
"energy": -89.40122769,
"energy_per_atom": -5.587576730625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.74122769,
"band_gap": 0.6227999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.001117,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.205000Z",
"spacegroup": 12
},
{
"id": "mp-1397123",
"created_at": "2022-09-04T14:45:56.542234Z",
"structure_string": "Mg2 Ti3 O8\n1.0\n2.993793 5.245122 0.000000\n-2.993793 5.245122 0.000000\n0.000000 1.849235 4.617113\nMg Ti O\n2 3 8\ndirect\n0.723349 0.723349 0.344652 Mg\n0.276651 0.276651 0.655348 Mg\n0.000000 0.000000 0.500000 Ti\n0.732235 0.267765 0.000000 Ti\n0.267765 0.732235 0.000000 Ti\n0.393991 0.393991 0.925549 O\n0.606009 0.606009 0.074451 O\n0.891624 0.891624 0.920956 O\n0.108376 0.108376 0.079044 O\n0.340501 0.889569 0.591832 O\n0.889569 0.340501 0.591832 O\n0.110431 0.659499 0.408168 O\n0.659499 0.110431 0.408168 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Ti",
"density": 3.6669160891575476,
"density_atomic": 0.08965313696968014,
"volume": 145.00329201415985,
"volume_molar": 6.717155655174266,
"formula_full": "Mg2 Ti3 O8",
"formula_reduced": "Mg2Ti3O8",
"formula_anonymous": "A2B3C8",
"energy": -109.9923183,
"energy_per_atom": -8.460947561538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.4963183,
"band_gap": 2.4521,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.87e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.869000Z",
"spacegroup": 12
}
]
}