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{
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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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{
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{
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{
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"structure_string": "K2 Al22 O34\n1.0\n2.830392 4.889157 0.000000\n-2.830392 4.889157 0.000000\n0.000000 3.164189 22.991612\nK Al O\n2 22 34\ndirect\n0.914328 0.914328 0.255606 K\n0.335601 0.335601 0.752047 K\n0.999326 0.999326 0.000042 Al\n0.801677 0.296019 0.606560 Al\n0.500492 0.500492 0.500245 Al\n0.796247 0.301529 0.105728 Al\n0.796208 0.796208 0.105805 Al\n0.301529 0.796247 0.105728 Al\n0.674848 0.674848 0.975084 Al\n0.722837 0.722837 0.824949 Al\n0.774089 0.774089 0.674973 Al\n0.296019 0.801677 0.606560 Al\n0.296971 0.296971 0.604866 Al\n0.825087 0.825087 0.525273 Al\n0.175009 0.175009 0.475340 Al\n0.702611 0.702611 0.394473 Al\n0.702556 0.200656 0.394573 Al\n0.224920 0.224920 0.324806 Al\n0.275205 0.275205 0.175002 Al\n0.324853 0.324853 0.025119 Al\n0.699849 0.202240 0.893604 Al\n0.201606 0.201606 0.895644 Al\n0.202240 0.699849 0.893604 Al\n0.200656 0.702556 0.394573 Al\n0.830653 0.359652 0.450767 O\n0.546345 0.546345 0.359851 O\n0.949753 0.453737 0.143926 O\n0.648256 0.648256 0.054789 O\n0.859163 0.859163 0.950334 O\n0.859430 0.330025 0.950757 O\n0.330025 0.859430 0.950757 O\n0.543473 0.050545 0.855661 O\n0.544493 0.544493 0.855367 O\n0.046811 0.046811 0.859509 O\n0.753146 0.753146 0.749998 O\n0.952438 0.952438 0.643639 O\n0.956342 0.448217 0.644331 O\n0.448217 0.956342 0.644331 O\n0.639668 0.170673 0.549215 O\n0.640604 0.640604 0.549668 O\n0.148240 0.148240 0.554957 O\n0.851781 0.851781 0.445218 O\n0.359652 0.830653 0.450767 O\n0.359391 0.359391 0.450652 O\n0.552657 0.045425 0.355519 O\n0.045425 0.552657 0.355519 O\n0.045795 0.045795 0.355629 O\n0.249965 0.249965 0.249974 O\n0.953583 0.953583 0.140455 O\n0.453369 0.453369 0.143825 O\n0.453737 0.949753 0.143926 O\n0.670170 0.139931 0.049259 O\n0.139931 0.670170 0.049259 O\n0.140174 0.140174 0.049332 O\n0.351394 0.351394 0.945121 O\n0.050545 0.543473 0.855661 O\n0.453419 0.453419 0.640662 O\n0.170673 0.639668 0.549215 O\n",
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"id": "mp-849547",
"created_at": "2022-09-04T14:47:36.090818Z",
"structure_string": "Li10 Cr8 O16\n1.0\n2.967054 -5.287213 0.000000\n2.967054 5.287213 0.000000\n0.000000 0.000000 9.963387\nLi Cr O\n10 8 16\ndirect\n0.114665 0.324409 0.062847 Li\n0.675591 0.885335 0.062847 Li\n0.705168 0.294832 0.050292 Li\n0.816282 0.183718 0.276921 Li\n0.510983 0.489017 0.986755 Li\n0.294832 0.705168 0.550292 Li\n0.489017 0.510983 0.486755 Li\n0.324409 0.114665 0.562847 Li\n0.183718 0.816282 0.776921 Li\n0.885335 0.675591 0.562847 Li\n0.838066 0.161934 0.526410 Cr\n0.684009 0.820870 0.785832 Cr\n0.161934 0.838066 0.026410 Cr\n0.820870 0.684009 0.285832 Cr\n0.179130 0.315991 0.785832 Cr\n0.317073 0.682927 0.285856 Cr\n0.682927 0.317073 0.785856 Cr\n0.315991 0.179130 0.285832 Cr\n0.482390 0.517610 0.175455 O\n0.168126 0.356570 0.401927 O\n0.012302 0.987698 0.674294 O\n0.006019 0.468370 0.667762 O\n0.844698 0.155302 0.900036 O\n0.643430 0.831874 0.401927 O\n0.531630 0.993981 0.667762 O\n0.356250 0.643750 0.898729 O\n0.643750 0.356250 0.398729 O\n0.468370 0.006019 0.167762 O\n0.993981 0.531630 0.167762 O\n0.155302 0.844698 0.400036 O\n0.517610 0.482390 0.675455 O\n0.356570 0.168126 0.901927 O\n0.987698 0.012302 0.174294 O\n0.831874 0.643430 0.901927 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.9381693191437313,
"density_atomic": 0.10876512532257245,
"volume": 312.6002006540588,
"volume_molar": 5.536830617479372,
"formula_full": "Li10 Cr8 O16",
"formula_reduced": "Li5Cr4O8",
"formula_anonymous": "A4B5C8",
"energy": -250.93384802000003,
"energy_per_atom": -7.380407294705883,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.94984802,
"band_gap": 1.1098999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.485000Z",
"spacegroup": 36
}
]
}