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{
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{
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{
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{
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"structure_string": "Li6 Mn4 C8 O24\n1.0\n9.978123 0.000000 0.000000\n0.000000 7.168254 0.000000\n0.000000 3.144916 8.043952\nLi Mn C O\n6 4 8 24\ndirect\n0.182193 0.320807 0.813644 Li\n0.081949 0.265796 0.402954 Li\n0.414062 0.761443 0.903997 Li\n0.682193 0.679193 0.186356 Li\n0.581949 0.734204 0.597046 Li\n0.914062 0.238557 0.096003 Li\n0.366232 0.287369 0.191613 Mn\n0.866232 0.712631 0.808387 Mn\n0.148889 0.795270 0.671869 Mn\n0.648889 0.204730 0.328131 Mn\n0.110291 0.485838 0.031331 C\n0.610291 0.514162 0.968669 C\n0.476405 0.523255 0.389980 C\n0.976405 0.476745 0.610020 C\n0.017724 0.022476 0.883953 C\n0.517724 0.977524 0.116047 C\n0.392820 0.991422 0.532845 C\n0.892820 0.008578 0.467155 C\n0.149535 0.358052 0.172565 O\n0.482552 0.473218 0.990003 O\n0.697509 0.440627 0.086080 O\n0.197509 0.559373 0.913920 O\n0.982552 0.526782 0.009997 O\n0.649535 0.641948 0.827435 O\n0.955175 0.368874 0.526464 O\n0.376570 0.476328 0.312040 O\n0.598979 0.461472 0.376790 O\n0.098979 0.538528 0.623210 O\n0.876570 0.523672 0.687960 O\n0.531624 0.847406 0.046898 O\n0.455175 0.631126 0.473536 O\n0.116306 0.995892 0.796904 O\n0.904158 0.924526 0.902451 O\n0.404158 0.075474 0.097549 O\n0.616306 0.004108 0.203096 O\n0.031624 0.152594 0.953102 O\n0.350947 0.859952 0.671330 O\n0.019105 0.974546 0.485008 O\n0.805165 0.920008 0.582068 O\n0.305165 0.079992 0.417932 O\n0.519105 0.025454 0.514992 O\n0.850947 0.140048 0.328670 O\n",
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"formula_full": "Li6 Mn4 C8 O24",
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{
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"structure_string": "Li3 Cu3 P2 O8\n1.0\n6.216525 0.000000 0.000000\n0.000000 5.115746 0.000000\n0.000000 0.049563 5.482551\nLi Cu P O\n3 3 2 8\ndirect\n0.250313 0.507014 0.326557 Li\n0.500000 0.004246 0.154789 Li\n0.749687 0.507014 0.326557 Li\n0.000000 0.516725 0.817954 Cu\n0.237786 0.001348 0.658451 Cu\n0.762214 0.001348 0.658451 Cu\n0.000000 0.002725 0.184389 P\n0.500000 0.497713 0.835101 P\n0.000000 0.100240 0.914950 O\n0.000000 0.698730 0.198837 O\n0.209285 0.115060 0.304513 O\n0.299060 0.592207 0.685141 O\n0.500000 0.194539 0.846496 O\n0.500000 0.611227 0.098164 O\n0.700940 0.592207 0.685141 O\n0.790715 0.115060 0.304513 O\n",
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{
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"structure_string": "Ba10 Tm4 Zr2 Al4 O26\n1.0\n3.003497 -5.202209 0.000000\n3.003497 5.202209 0.000000\n0.000000 0.000000 25.063995\nBa Tm Zr Al O\n10 4 2 4 26\ndirect\n0.333333 0.666667 0.542609 Ba\n0.666667 0.333333 0.457391 Ba\n0.666667 0.333333 0.042609 Ba\n0.333333 0.666667 0.957391 Ba\n0.000000 0.000000 0.138424 Ba\n0.000000 0.000000 0.861576 Ba\n0.000000 0.000000 0.638424 Ba\n0.000000 0.000000 0.361576 Ba\n0.333333 0.666667 0.250000 Ba\n0.666667 0.333333 0.750000 Ba\n0.333333 0.666667 0.103769 Tm\n0.666667 0.333333 0.896231 Tm\n0.666667 0.333333 0.603769 Tm\n0.333333 0.666667 0.396231 Tm\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.333333 0.666667 0.680811 Al\n0.666667 0.333333 0.319189 Al\n0.666667 0.333333 0.180811 Al\n0.333333 0.666667 0.819189 Al\n0.504542 0.009084 0.158057 O\n0.495458 0.990916 0.841943 O\n0.990916 0.495458 0.158057 O\n0.495458 0.990916 0.658057 O\n0.009084 0.504542 0.841943 O\n0.504542 0.009084 0.341943 O\n0.504542 0.495458 0.158057 O\n0.009084 0.504542 0.658057 O\n0.495458 0.504542 0.841943 O\n0.990916 0.495458 0.341943 O\n0.495458 0.504542 0.658057 O\n0.504542 0.495458 0.341943 O\n0.163209 0.326419 0.051045 O\n0.836791 0.673581 0.948955 O\n0.673581 0.836791 0.051045 O\n0.836791 0.673581 0.551045 O\n0.326419 0.163209 0.948955 O\n0.163209 0.326419 0.448955 O\n0.163209 0.836791 0.051045 O\n0.326419 0.163209 0.551045 O\n0.836791 0.163209 0.948955 O\n0.673581 0.836791 0.448955 O\n0.836791 0.163209 0.551045 O\n0.163209 0.836791 0.448955 O\n0.333333 0.666667 0.750000 O\n0.666667 0.333333 0.250000 O\n",
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"elements": [
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"chemical_system": "Al-Ba-O-Tm-Zr",
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"density_atomic": 0.05873034366952358,
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"formula_full": "Ba10 Tm4 Zr2 Al4 O26",
"formula_reduced": "Ba5Tm2ZrAl2O13",
"formula_anonymous": "AB2C2D5E13",
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -341.21264799,
"band_gap": 2.4931,
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"is_magnetic": false,
"total_magnetization": 3.37e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.532000Z",
"spacegroup": 194
},
{
"id": "mp-1216528",
"created_at": "2022-09-04T14:43:08.046496Z",
"structure_string": "Tl1 Bi1 S2\n1.0\n4.191971 0.000000 0.000000\n0.000000 4.191971 0.000000\n0.000000 0.000000 5.927661\nTl Bi S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
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"elements": [
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],
"chemical_system": "Bi-S-Tl",
"density": 7.611966103952718,
"density_atomic": 0.03840078422328379,
"volume": 104.16453936830423,
"volume_molar": 15.682337956912242,
"formula_full": "Tl1 Bi1 S2",
"formula_reduced": "TlBiS2",
"formula_anonymous": "ABC2",
"energy": -16.36030867,
"energy_per_atom": -4.0900771675,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -15.35430867,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0025138,
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"updated_at": "2021-11-28T01:36:02.807000Z",
"spacegroup": 123
}
]
}