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{
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{
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{
"id": "mp-1186866",
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{
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{
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"structure_string": "K1 Ce1 Nb1 Sn1 O6\n1.0\n-0.000000 -4.250584 -4.250584\n4.250584 0.000000 -4.250584\n4.250584 -4.250584 0.000000\nK Ce Nb Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n-0.000000 -0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 Nb\n0.750000 0.750000 0.750000 Sn\n0.737033 0.262967 0.262967 O\n0.262967 0.737033 0.737033 O\n0.737033 0.262967 0.737033 O\n0.262967 0.737033 0.262967 O\n0.737033 0.737033 0.262967 O\n0.262967 0.262967 0.737033 O\n",
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{
"id": "mp-1045403",
"created_at": "2022-09-04T14:47:35.127482Z",
"structure_string": "Ti4 Al2 O8\n1.0\n-2.832475 3.040785 4.066116\n2.832475 -3.040785 4.066116\n2.832475 3.040785 -4.066116\nTi Al O\n4 2 8\ndirect\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.734382 0.247930 0.013548 O\n0.284032 0.752726 0.531306 O\n0.734382 0.720834 0.486452 O\n0.278580 0.247274 0.031306 O\n0.265618 0.279166 0.513548 O\n0.715968 0.247274 0.468694 O\n0.721420 0.752726 0.968694 O\n0.265618 0.752070 0.986452 O\n",
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{
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"id": "mp-690868",
"created_at": "2022-09-04T14:47:34.358092Z",
"structure_string": "Li12 Mn12 P12 O48\n1.0\n7.579820 0.000000 0.000000\n0.000000 8.524243 0.000000\n0.000000 8.348112 14.921941\nLi Mn P O\n12 12 12 48\ndirect\n0.331138 0.343279 0.592514 Li\n0.818614 0.320556 0.758994 Li\n0.172910 0.984881 0.420060 Li\n0.827090 0.015119 0.579940 Li\n0.672910 0.015119 0.079940 Li\n0.181386 0.679444 0.241006 Li\n0.668862 0.656721 0.407486 Li\n0.168862 0.343279 0.092514 Li\n0.831138 0.656721 0.907486 Li\n0.327090 0.984881 0.920060 Li\n0.681386 0.320556 0.258994 Li\n0.318614 0.679444 0.741006 Li\n0.457006 0.000574 0.255950 Mn\n0.957006 0.999426 0.244050 Mn\n0.968195 0.305732 0.926863 Mn\n0.468195 0.694268 0.573137 Mn\n0.042994 0.000574 0.755950 Mn\n0.531805 0.305732 0.426863 Mn\n0.031805 0.694268 0.073137 Mn\n0.464612 0.650774 0.087339 Mn\n0.964612 0.349226 0.412661 Mn\n0.035388 0.650774 0.587339 Mn\n0.542994 0.999426 0.744050 Mn\n0.535388 0.349226 0.912661 Mn\n0.270453 0.031828 0.077261 P\n0.764095 0.353830 0.089266 P\n0.230775 0.312314 0.769179 P\n0.729547 0.968172 0.922739 P\n0.769225 0.687686 0.230821 P\n0.770453 0.968172 0.422739 P\n0.735905 0.353830 0.589266 P\n0.235905 0.646170 0.910734 P\n0.269225 0.312314 0.269179 P\n0.730775 0.687686 0.730821 P\n0.229547 0.031828 0.577261 P\n0.264095 0.646170 0.410734 P\n0.777532 0.144824 0.139126 O\n0.235575 0.516687 0.699377 O\n0.890145 0.407776 0.630569 O\n0.118657 0.171143 0.047419 O\n0.735575 0.483313 0.800623 O\n0.263872 0.582774 0.012561 O\n0.751780 0.797532 0.781918 O\n0.109855 0.592224 0.369431 O\n0.764425 0.483313 0.300623 O\n0.251780 0.202468 0.718082 O\n0.719400 0.074531 0.818202 O\n0.062887 0.565820 0.896868 O\n0.237691 0.893557 0.043408 O\n0.248220 0.202468 0.218082 O\n0.445977 0.132840 0.040151 O\n0.123663 0.253821 0.340968 O\n0.762309 0.106443 0.956592 O\n0.609855 0.407776 0.130569 O\n0.876337 0.746179 0.659032 O\n0.390145 0.592224 0.869431 O\n0.881343 0.828857 0.952581 O\n0.280600 0.925469 0.181798 O\n0.437113 0.565820 0.396868 O\n0.737691 0.106443 0.456592 O\n0.623663 0.746179 0.159032 O\n0.945977 0.867160 0.459849 O\n0.562887 0.434180 0.603132 O\n0.222468 0.855176 0.860874 O\n0.722468 0.144824 0.639126 O\n0.264425 0.516687 0.199377 O\n0.618657 0.828857 0.452581 O\n0.262309 0.893557 0.543408 O\n0.277532 0.855176 0.360874 O\n0.549857 0.741044 0.681187 O\n0.950143 0.741044 0.181187 O\n0.236128 0.582774 0.512561 O\n0.554023 0.867160 0.959849 O\n0.937113 0.434180 0.103132 O\n0.780600 0.074531 0.318202 O\n0.049857 0.258956 0.818813 O\n0.381343 0.171143 0.547419 O\n0.219400 0.925469 0.681798 O\n0.450143 0.258956 0.318813 O\n0.736128 0.417226 0.987439 O\n0.748220 0.797532 0.281918 O\n0.376337 0.253821 0.840968 O\n0.054023 0.132840 0.540151 O\n0.763872 0.417226 0.487439 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.241723437166737,
"density_atomic": 0.08712429031343775,
"volume": 964.1398477715247,
"volume_molar": 6.912126042387016,
"formula_full": "Li12 Mn12 P12 O48",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -652.91552996,
"energy_per_atom": -7.772803928095238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -599.92352996,
"band_gap": 3.2117,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 60.0056033,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.249000Z",
"spacegroup": 14
}
]
}