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{
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{
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{
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"structure_string": "K4 Mn4 Cl12\n1.0\n7.027723 0.000000 0.000000\n0.000000 7.157819 0.000000\n0.000000 0.000000 10.080137\nK Mn Cl\n4 4 12\ndirect\n0.987327 0.049591 0.250000 K\n0.487327 0.450409 0.750000 K\n0.512673 0.549591 0.250000 K\n0.012673 0.950409 0.750000 K\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.707192 0.292018 0.469143 Cl\n0.207192 0.207982 0.530857 Cl\n0.792808 0.792018 0.030857 Cl\n0.292808 0.707982 0.969143 Cl\n0.292808 0.707982 0.530857 Cl\n0.792808 0.792018 0.469143 Cl\n0.207192 0.207982 0.969143 Cl\n0.707192 0.292018 0.030857 Cl\n0.060472 0.493572 0.250000 Cl\n0.560472 0.006428 0.750000 Cl\n0.439528 0.993572 0.250000 Cl\n0.939528 0.506428 0.750000 Cl\n",
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{
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"structure_string": "Ca12 Sn12 S36\n1.0\n7.033019 0.000000 0.000000\n0.000000 8.879264 0.000000\n0.000000 5.706211 24.359281\nCa Sn S\n12 12 36\ndirect\n0.240649 0.942022 0.547444 Ca\n0.740649 0.057978 0.952556 Ca\n0.759351 0.057978 0.452556 Ca\n0.259351 0.942022 0.047444 Ca\n0.849009 0.648797 0.674054 Ca\n0.349009 0.351203 0.825946 Ca\n0.150991 0.351203 0.325946 Ca\n0.650991 0.648797 0.174054 Ca\n0.327911 0.860419 0.712853 Ca\n0.827911 0.139581 0.787147 Ca\n0.672089 0.139581 0.287147 Ca\n0.172089 0.860419 0.212853 Ca\n0.781868 0.179830 0.600487 Sn\n0.281868 0.820170 0.899513 Sn\n0.218132 0.820170 0.399513 Sn\n0.718132 0.179830 0.100487 Sn\n0.723629 0.580945 0.484740 Sn\n0.223629 0.419055 0.015260 Sn\n0.276371 0.419055 0.515260 Sn\n0.776371 0.580945 0.984740 Sn\n0.379164 0.373343 0.650755 Sn\n0.879164 0.626657 0.849245 Sn\n0.620836 0.626657 0.349245 Sn\n0.120836 0.373343 0.150755 Sn\n0.750012 0.465100 0.596209 S\n0.250012 0.534900 0.903791 S\n0.249988 0.534900 0.403791 S\n0.749988 0.465100 0.096209 S\n0.474285 0.825647 0.468907 S\n0.974285 0.174353 0.031093 S\n0.525715 0.174353 0.531093 S\n0.025715 0.825647 0.968907 S\n0.989141 0.776466 0.488675 S\n0.489141 0.223534 0.011325 S\n0.010859 0.223534 0.511325 S\n0.510859 0.776466 0.988675 S\n0.531914 0.814591 0.621836 S\n0.031914 0.185409 0.878164 S\n0.468086 0.185409 0.378164 S\n0.968086 0.814591 0.121836 S\n0.998846 0.959992 0.638538 S\n0.498846 0.040008 0.861462 S\n0.001154 0.040008 0.361462 S\n0.501154 0.959992 0.138538 S\n0.598044 0.118054 0.694700 S\n0.098044 0.881946 0.805300 S\n0.401956 0.881946 0.305300 S\n0.901956 0.118054 0.194700 S\n0.086358 0.376916 0.729975 S\n0.586358 0.623084 0.770025 S\n0.913642 0.623084 0.270025 S\n0.413642 0.376916 0.229975 S\n0.595558 0.422476 0.735549 S\n0.095558 0.577524 0.764451 S\n0.404442 0.577524 0.264451 S\n0.904442 0.422476 0.235549 S\n0.289146 0.674590 0.632680 S\n0.789146 0.325410 0.867320 S\n0.710854 0.325410 0.367320 S\n0.210854 0.674590 0.132680 S\n",
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{
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"structure_string": "Zn1 Sb3\n1.0\n0.000000 3.701316 3.701316\n3.701316 0.000000 3.701316\n3.701316 3.701316 0.000000\nZn Sb\n1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Sb\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.750000 Sb\n",
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{
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"structure_string": "Cd1 Cu2 Sn1 Se4\n1.0\n-2.956888 2.956888 5.799675\n2.956888 -2.956888 5.799675\n2.956888 2.956888 -5.799675\nCd Cu Sn Se\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Sn\n0.396658 0.885788 0.000000 Se\n0.885788 0.396658 0.000000 Se\n0.114212 0.114212 0.510870 Se\n0.603342 0.603342 0.489130 Se\n",
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{
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{
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{
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"id": "mp-1026823",
"created_at": "2022-09-04T14:45:20.494213Z",
"structure_string": "Cs1 Li1 Mg14\n1.0\n6.582687 -0.000000 0.000000\n-3.291343 5.700773 0.000000\n-0.000000 -0.000000 10.810682\nCs Li Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Cs\n0.166667 0.333333 0.125000 Li\n0.165307 0.832653 0.125000 Mg\n0.171056 0.835528 0.625000 Mg\n0.667347 0.334693 0.125000 Mg\n0.664472 0.328944 0.625000 Mg\n0.667347 0.832653 0.125000 Mg\n0.664472 0.835528 0.625000 Mg\n0.338577 0.161423 0.355145 Mg\n0.338577 0.161423 0.894855 Mg\n0.338577 0.677154 0.355145 Mg\n0.338577 0.677154 0.894855 Mg\n0.822846 0.161423 0.355145 Mg\n0.822846 0.161423 0.894855 Mg\n0.833333 0.666667 0.380059 Mg\n0.833333 0.666667 0.869941 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cs",
"Li",
"Mg"
],
"chemical_system": "Cs-Li-Mg",
"density": 1.965194949717788,
"density_atomic": 0.039439367062877206,
"volume": 405.6860236750655,
"volume_molar": 15.269364618349606,
"formula_full": "Cs1 Li1 Mg14",
"formula_reduced": "CsLiMg14",
"formula_anonymous": "ABC14",
"energy": -22.35427275,
"energy_per_atom": -1.397142046875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.35427275,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.754000Z",
"spacegroup": 187
}
]
}