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{
"id": "mp-1103827",
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{
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{
"id": "mp-1103834",
"created_at": "2022-09-04T14:47:27.877930Z",
"structure_string": "Li1 Mo6 S8\n1.0\n4.528636 -4.691235 0.000000\n4.528636 4.691235 0.000000\n-0.331037 0.000000 6.512039\nLi Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.783527 0.592239 0.449299 Mo\n0.449299 0.783527 0.592239 Mo\n0.592239 0.449299 0.783527 Mo\n0.216473 0.407761 0.550701 Mo\n0.550701 0.216473 0.407761 Mo\n0.407761 0.550701 0.216473 Mo\n0.779053 0.779053 0.779053 S\n0.220947 0.220947 0.220947 S\n0.269598 0.616499 0.867280 S\n0.867280 0.269598 0.616499 S\n0.616499 0.867280 0.269598 S\n0.730402 0.383501 0.132720 S\n0.132720 0.730402 0.383501 S\n0.383501 0.132720 0.730402 S\n",
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{
"id": "mp-1103835",
"created_at": "2022-09-04T14:41:02.744793Z",
"structure_string": "Lu1 Mn6 Sn6\n1.0\n2.721229 -4.713308 0.000000\n2.721229 4.713308 0.000000\n0.000000 0.000000 8.998531\nLu Mn Sn\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.752142 Mn\n0.500000 0.000000 0.752142 Mn\n0.000000 0.500000 0.752142 Mn\n0.500000 0.500000 0.247858 Mn\n0.500000 0.000000 0.247858 Mn\n0.000000 0.500000 0.247858 Mn\n0.666667 0.333333 0.000000 Sn\n0.333333 0.666667 0.000000 Sn\n0.666667 0.333333 0.500000 Sn\n0.333333 0.666667 0.500000 Sn\n0.000000 0.000000 0.668481 Sn\n0.000000 0.000000 0.331519 Sn\n",
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"formula_full": "Lu1 Mn6 Sn6",
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{
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"structure_string": "Np2 Se2 O10\n1.0\n4.265440 0.000000 0.000000\n0.000000 9.490062 0.000000\n-0.140147 0.000000 5.874944\nNp Se O\n2 2 10\ndirect\n0.500000 0.500000 0.000000 Np\n0.500000 0.000000 0.000000 Np\n0.086503 0.250000 0.289509 Se\n0.913497 0.750000 0.710491 Se\n0.471347 0.250000 0.199457 O\n0.528653 0.750000 0.800543 O\n0.991083 0.396467 0.123515 O\n0.008917 0.896467 0.876485 O\n0.008917 0.603533 0.876485 O\n0.991083 0.103533 0.123515 O\n0.495947 0.409260 0.733387 O\n0.504053 0.909260 0.266613 O\n0.504053 0.590740 0.266613 O\n0.495947 0.090740 0.733387 O\n",
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"formula_full": "Np2 Se2 O10",
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"formula_anonymous": "ABC5",
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{
"id": "mp-1103837",
"created_at": "2022-09-04T14:43:08.992537Z",
"structure_string": "Ho1 Zn12\n1.0\n-4.380085 4.380085 2.705549\n4.380085 -4.380085 2.705549\n4.380085 4.380085 -2.705549\nHo Zn\n1 12\ndirect\n0.000000 0.000000 0.000000 Ho\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.351698 0.351698 Zn\n0.000000 0.648302 0.648302 Zn\n0.648302 0.000000 0.648302 Zn\n0.351698 0.000000 0.351698 Zn\n0.500000 0.281558 0.781558 Zn\n0.500000 0.718442 0.218442 Zn\n0.718442 0.500000 0.218442 Zn\n0.281558 0.500000 0.781558 Zn\n",
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"elements": [
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{
"id": "mp-1103838",
"created_at": "2022-09-04T14:44:28.091374Z",
"structure_string": "Pd4 Pb2 O8\n1.0\n-2.973698 2.973698 5.115698\n2.973698 -2.973698 5.115698\n2.973698 2.973698 -5.115698\nPd Pb O\n4 2 8\ndirect\n0.375000 0.125000 0.750000 Pd\n0.375000 0.625000 0.250000 Pd\n0.375000 0.625000 0.750000 Pd\n0.875000 0.625000 0.250000 Pd\n0.000000 0.000000 0.000000 Pb\n0.750000 0.250000 0.500000 Pb\n0.752942 0.614801 0.461359 O\n0.153442 0.291583 0.538641 O\n0.596558 0.958417 0.961359 O\n0.997058 0.635199 0.038641 O\n0.708417 0.247058 0.861859 O\n0.385199 0.846558 0.138141 O\n0.364801 0.403442 0.361859 O\n0.041583 0.002942 0.638141 O\n",
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{
"id": "mp-1103842",
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{
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"structure_string": "Ho1 Mn4 Al8\n1.0\n0.000000 0.000000 -5.147219\n-4.378122 -4.378122 -2.573610\n-4.378122 4.378122 -2.573610\nHo Mn Al\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.662662 0.337338 Al\n0.000000 0.337338 0.662662 Al\n0.662662 0.337338 0.337338 Al\n0.337338 0.662662 0.662662 Al\n0.500000 0.224672 0.775328 Al\n0.500000 0.775328 0.224672 Al\n0.724672 0.775328 0.775328 Al\n0.275328 0.224672 0.224672 Al\n",
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{
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{
"id": "mp-1103846",
"created_at": "2022-09-04T14:43:33.882714Z",
"structure_string": "Na2 Mo6 Se6\n1.0\n4.438979 -7.688537 0.000000\n4.438979 7.688537 0.000000\n0.000000 0.000000 4.522261\nNa Mo Se\n2 6 6\ndirect\n0.666667 0.333333 0.750000 Na\n0.333333 0.666667 0.250000 Na\n0.974475 0.815318 0.750000 Mo\n0.840844 0.025525 0.750000 Mo\n0.184682 0.159156 0.750000 Mo\n0.025525 0.184682 0.250000 Mo\n0.159156 0.974475 0.250000 Mo\n0.815318 0.840844 0.250000 Mo\n0.316238 0.950433 0.750000 Se\n0.634195 0.683762 0.750000 Se\n0.049567 0.365805 0.750000 Se\n0.683762 0.049567 0.250000 Se\n0.365805 0.316238 0.250000 Se\n0.950433 0.634195 0.250000 Se\n",
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{
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"structure_string": "Tm3 Ga8 Ag3\n1.0\n4.360099 0.000000 0.000000\n2.180049 -6.382622 4.771880\n2.180049 -6.382622 -4.771880\nTm Ga Ag\n3 8 3\ndirect\n0.500000 0.500000 0.500000 Tm\n0.204178 0.795822 0.795822 Tm\n0.795822 0.204178 0.204178 Tm\n0.358017 0.361041 0.922925 Ga\n0.641983 0.638959 0.077075 Ga\n0.358017 0.922925 0.361041 Ga\n0.641983 0.077075 0.638959 Ga\n0.157206 0.473194 0.212394 Ga\n0.842794 0.526806 0.787606 Ga\n0.157206 0.212394 0.473194 Ga\n0.842794 0.787606 0.526806 Ga\n0.500000 0.000000 0.000000 Ag\n0.000000 0.812212 0.187788 Ag\n0.000000 0.187788 0.812212 Ag\n",
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"density": 8.679274201926214,
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"volume": 265.5919971758605,
"volume_molar": 11.424517083732532,
"formula_full": "Tm3 Ga8 Ag3",
"formula_reduced": "Tm3Ga8Ag3",
"formula_anonymous": "A3B3C8",
"energy": -52.00584709,
"energy_per_atom": -3.7147033635714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.00584709,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009552,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.563000Z",
"spacegroup": 71
}
]
}