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{
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{
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{
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{
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"structure_string": "Al16 P16 O64\n1.0\n9.035716 0.000000 0.000000\n0.000000 10.208687 0.000000\n0.000000 0.000000 20.052793\nAl P O\n16 16 64\ndirect\n0.861490 0.346749 0.547500 Al\n0.638510 0.846749 0.452500 Al\n0.695696 0.579973 0.794930 Al\n0.804304 0.579973 0.294930 Al\n0.695696 0.079973 0.705070 Al\n0.195696 0.420027 0.705070 Al\n0.804304 0.079973 0.205070 Al\n0.138510 0.653251 0.452500 Al\n0.304304 0.420027 0.205070 Al\n0.361490 0.153251 0.547500 Al\n0.304304 0.920027 0.294930 Al\n0.138510 0.153251 0.047500 Al\n0.861490 0.846749 0.952500 Al\n0.195696 0.920027 0.794930 Al\n0.361490 0.653251 0.952500 Al\n0.638510 0.346749 0.047500 Al\n0.846099 0.355821 0.705305 P\n0.793917 0.077822 0.047241 P\n0.706083 0.577822 0.952759 P\n0.706083 0.077822 0.547241 P\n0.346099 0.144179 0.705305 P\n0.293917 0.922178 0.452759 P\n0.793917 0.577822 0.452759 P\n0.653901 0.855821 0.294695 P\n0.206083 0.422178 0.547241 P\n0.846099 0.855821 0.794695 P\n0.153901 0.144179 0.205305 P\n0.206083 0.922178 0.952759 P\n0.653901 0.355821 0.205305 P\n0.153901 0.644179 0.294695 P\n0.293917 0.422178 0.047241 P\n0.346099 0.644179 0.794695 P\n0.310178 0.786579 0.775420 O\n0.753087 0.947560 0.254235 O\n0.689822 0.213421 0.224580 O\n0.220637 0.461979 0.620963 O\n0.246913 0.552440 0.754235 O\n0.550776 0.133930 0.533914 O\n0.246913 0.052440 0.745765 O\n0.279363 0.961979 0.379037 O\n0.686404 0.878646 0.369310 O\n0.821028 0.682909 0.971072 O\n0.178972 0.817091 0.471072 O\n0.813596 0.378646 0.630690 O\n0.990149 0.117783 0.220700 O\n0.313596 0.621354 0.869310 O\n0.449224 0.866070 0.466086 O\n0.509851 0.117783 0.720700 O\n0.253087 0.552440 0.254235 O\n0.265540 0.543392 0.003761 O\n0.449224 0.366070 0.033914 O\n0.313596 0.121354 0.630690 O\n0.550776 0.633930 0.966086 O\n0.779363 0.538021 0.379037 O\n0.990149 0.617783 0.279300 O\n0.234460 0.043392 0.996239 O\n0.765540 0.456608 0.496239 O\n0.009851 0.882217 0.779300 O\n0.279363 0.461979 0.120963 O\n0.186404 0.621354 0.369310 O\n0.490149 0.882217 0.279300 O\n0.050776 0.366070 0.533914 O\n0.949224 0.633930 0.466086 O\n0.810178 0.213421 0.724580 O\n0.821028 0.182909 0.528928 O\n0.678972 0.182909 0.028928 O\n0.734460 0.456608 0.996239 O\n0.186404 0.121354 0.130690 O\n0.050776 0.866070 0.966086 O\n0.678972 0.682909 0.471072 O\n0.686404 0.378646 0.130690 O\n0.234460 0.543392 0.503761 O\n0.779363 0.038021 0.120963 O\n0.321028 0.817091 0.971072 O\n0.753087 0.447560 0.245765 O\n0.734460 0.956608 0.503761 O\n0.189822 0.286579 0.224580 O\n0.720637 0.038021 0.620963 O\n0.810178 0.713421 0.775420 O\n0.765540 0.956608 0.003761 O\n0.813596 0.878646 0.869310 O\n0.189822 0.786579 0.275420 O\n0.509851 0.617783 0.779300 O\n0.746913 0.947560 0.754235 O\n0.720637 0.538021 0.879037 O\n0.009851 0.382217 0.720700 O\n0.490149 0.382217 0.220700 O\n0.746913 0.447560 0.745765 O\n0.253087 0.052440 0.245765 O\n0.220637 0.961979 0.879037 O\n0.321028 0.317091 0.528928 O\n0.689822 0.713421 0.275420 O\n0.178972 0.317091 0.028928 O\n0.310178 0.286579 0.724580 O\n0.265540 0.043392 0.496239 O\n0.949224 0.133930 0.033914 O\n",
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{
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"structure_string": "Na4 Li2 Be4 F14\n1.0\n7.698566 0.000000 0.000000\n0.000000 7.698566 0.000000\n0.000000 0.000000 4.896432\nNa Li Be F\n4 2 4 14\ndirect\n0.832237 0.667763 0.495000 Na\n0.332237 0.832237 0.505000 Na\n0.667763 0.167763 0.505000 Na\n0.167763 0.332237 0.495000 Na\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.859502 0.359502 0.929329 Be\n0.359502 0.140498 0.070671 Be\n0.140498 0.640498 0.929329 Be\n0.640498 0.859502 0.070671 Be\n0.583161 0.686291 0.207073 F\n0.416839 0.313709 0.207073 F\n0.313709 0.583161 0.792927 F\n0.686291 0.416839 0.792927 F\n0.000000 0.500000 0.818576 F\n0.500000 0.000000 0.181424 F\n0.357780 0.142220 0.759095 F\n0.857780 0.357780 0.240905 F\n0.142220 0.642220 0.240905 F\n0.642220 0.857780 0.759095 F\n0.083161 0.813709 0.792927 F\n0.186291 0.083161 0.207073 F\n0.813709 0.916839 0.207073 F\n0.916839 0.186291 0.792927 F\n",
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{
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{
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"created_at": "2022-09-04T14:44:57.038390Z",
"structure_string": "Na3 Li1 Mn5 O9\n1.0\n5.341104 0.000000 0.000000\n-2.587435 4.684178 0.000000\n-2.655900 -1.473977 7.912902\nNa Li Mn O\n3 1 5 9\ndirect\n0.298071 0.151378 0.478702 Na\n0.642632 0.821420 0.481712 Na\n0.967393 0.474354 0.479822 Na\n0.771361 0.051084 0.169480 Li\n0.447001 0.396235 0.154053 Mn\n0.109173 0.734144 0.153703 Mn\n0.198978 0.930441 0.819494 Mn\n0.528112 0.602426 0.820143 Mn\n0.867645 0.269989 0.823679 Mn\n0.674774 0.394470 0.993228 O\n0.322958 0.678446 0.962930 O\n0.830690 0.736863 0.284059 O\n0.494072 0.073441 0.284093 O\n0.198657 0.448214 0.267108 O\n0.431273 0.876583 0.693547 O\n0.748617 0.555413 0.687791 O\n0.109882 0.197467 0.687867 O\n0.049934 0.017880 0.993181 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Na",
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-Na-O",
"density": 4.148572881989059,
"density_atomic": 0.0909226936475148,
"volume": 197.9703776681059,
"volume_molar": 6.623363781264968,
"formula_full": "Na3 Li1 Mn5 O9",
"formula_reduced": "Na3LiMn5O9",
"formula_anonymous": "AB3C5D9",
"energy": -132.21333493,
"energy_per_atom": -7.345185273888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.69033493,
"band_gap": 0.2566000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0014266,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.778000Z",
"spacegroup": 1
},
{
"id": "mp-760948",
"created_at": "2022-09-04T14:44:57.045940Z",
"structure_string": "Li4 Ti3 Mn2 Nb3 O16\n1.0\n3.013772 5.294655 0.000000\n-3.013772 5.294655 0.000000\n0.000000 0.064494 10.129730\nLi Ti Mn Nb O\n4 3 2 3 16\ndirect\n0.666663 0.666663 0.895811 Li\n0.006982 0.006982 0.996567 Li\n0.004793 0.004793 0.497319 Li\n0.331549 0.331549 0.388364 Li\n0.831091 0.337030 0.216014 Ti\n0.337030 0.831091 0.216014 Ti\n0.164270 0.164270 0.721606 Ti\n0.672452 0.672452 0.495395 Mn\n0.333002 0.333002 0.000573 Mn\n0.831270 0.831270 0.214959 Nb\n0.645567 0.188327 0.710954 Nb\n0.188327 0.645567 0.710954 Nb\n0.840279 0.315091 0.606663 O\n0.518205 0.518205 0.323393 O\n0.665869 0.665869 0.105986 O\n0.002330 0.002330 0.316226 O\n0.003874 0.003874 0.815277 O\n0.315091 0.840279 0.606663 O\n0.968624 0.511839 0.327532 O\n0.511839 0.968624 0.327532 O\n0.154891 0.154891 0.109740 O\n0.847097 0.847097 0.598867 O\n0.479625 0.032278 0.825036 O\n0.032278 0.479625 0.825036 O\n0.314636 0.314636 0.596266 O\n0.691606 0.157486 0.105619 O\n0.484705 0.484705 0.847824 O\n0.157486 0.691606 0.105619 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Mn",
"Nb",
"O"
],
"chemical_system": "Li-Mn-Nb-O-Ti",
"density": 4.1911871485113945,
"density_atomic": 0.08661280537521109,
"volume": 323.2778326334377,
"volume_molar": 6.952945045379584,
"formula_full": "Li4 Ti3 Mn2 Nb3 O16",
"formula_reduced": "Li4Ti3Mn2Nb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -238.76109685,
"energy_per_atom": -8.527182030357142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.43309685,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.4332068,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.990000Z",
"spacegroup": 8
},
{
"id": "mp-29005",
"created_at": "2022-09-04T14:44:56.161276Z",
"structure_string": "U1 Cr6 P4\n1.0\n3.515329 -6.088728 0.000000\n3.515329 6.088728 0.000000\n0.000000 0.000000 3.331958\nU Cr P\n1 6 4\ndirect\n0.000000 0.000000 0.000000 U\n0.800020 0.600040 0.500000 Cr\n0.073818 0.536909 0.000000 Cr\n0.463091 0.926182 0.000000 Cr\n0.800020 0.199980 0.500000 Cr\n0.463091 0.536909 0.000000 Cr\n0.399960 0.199980 0.500000 Cr\n0.666667 0.333333 0.000000 P\n0.187904 0.812096 0.500000 P\n0.187904 0.375809 0.500000 P\n0.624191 0.812096 0.500000 P\n",
"nsites": 11,
"nelements": 3,
"elements": [
"U",
"Cr",
"P"
],
"chemical_system": "Cr-P-U",
"density": 7.845540146468479,
"density_atomic": 0.07712063925646863,
"volume": 142.63367246501858,
"volume_molar": 7.808727751818892,
"formula_full": "U1 Cr6 P4",
"formula_reduced": "U(Cr3P2)2",
"formula_anonymous": "AB4C6",
"energy": -96.71765111,
"energy_per_atom": -8.792513737272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.71765111,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.3553257,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.986000Z",
"spacegroup": 187
}
]
}