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{
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{
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{
"id": "mp-569168",
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"structure_string": "Ba12 Na2 Cu6 Te28\n1.0\n7.164207 -12.408770 0.000000\n7.164207 12.408770 0.000000\n0.000000 0.000000 9.135616\nBa Na Cu Te\n12 2 6 28\ndirect\n0.243528 0.792278 0.250000 Ba\n0.451249 0.243528 0.750000 Ba\n0.548751 0.792278 0.750000 Ba\n0.792278 0.548751 0.750000 Ba\n0.756472 0.548751 0.250000 Ba\n0.243528 0.451249 0.750000 Ba\n0.792278 0.243528 0.250000 Ba\n0.756472 0.207722 0.750000 Ba\n0.207722 0.451249 0.250000 Ba\n0.207722 0.756472 0.750000 Ba\n0.548751 0.756472 0.250000 Ba\n0.451249 0.207722 0.250000 Ba\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.807669 0.000000 0.250000 Cu\n0.807669 0.807669 0.750000 Cu\n0.000000 0.807669 0.250000 Cu\n0.192331 0.000000 0.750000 Cu\n0.192331 0.192331 0.250000 Cu\n0.000000 0.192331 0.750000 Cu\n0.171941 0.000000 0.250000 Te\n0.333333 0.666667 0.000000 Te\n0.000000 0.318133 0.526073 Te\n0.828059 0.000000 0.750000 Te\n0.681867 0.681867 0.973927 Te\n0.318133 0.000000 0.973927 Te\n0.000000 0.171941 0.250000 Te\n0.000000 0.681867 0.473927 Te\n0.000000 0.681867 0.026073 Te\n0.000000 0.467623 0.750000 Te\n0.318133 0.318133 0.026073 Te\n0.828059 0.828059 0.250000 Te\n0.467623 0.000000 0.750000 Te\n0.681867 0.000000 0.026073 Te\n0.666667 0.333333 0.500000 Te\n0.666667 0.333333 0.000000 Te\n0.681867 0.000000 0.473927 Te\n0.532377 0.532377 0.750000 Te\n0.467623 0.467623 0.250000 Te\n0.318133 0.000000 0.526073 Te\n0.681867 0.681867 0.526073 Te\n0.000000 0.318133 0.973927 Te\n0.333333 0.666667 0.500000 Te\n0.318133 0.318133 0.473927 Te\n0.000000 0.532377 0.250000 Te\n0.532377 0.000000 0.250000 Te\n0.000000 0.828059 0.750000 Te\n0.171941 0.171941 0.750000 Te\n",
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{
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"created_at": "2022-09-04T14:45:21.140567Z",
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{
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{
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{
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{
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"volume_molar": 20.38362385553063,
"formula_full": "K12 In2 P6",
"formula_reduced": "K6InP3",
"formula_anonymous": "AB3C6",
"energy": -57.89703410999999,
"energy_per_atom": -2.8948517055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.89703410999999,
"band_gap": 0.7701,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.050000Z",
"spacegroup": 1
},
{
"id": "mp-28714",
"created_at": "2022-09-04T14:45:13.304600Z",
"structure_string": "Dy3 Al9 Cl36\n1.0\n5.408237 -9.367341 0.000000\n5.408237 9.367341 0.000000\n0.000000 0.000000 16.035299\nDy Al Cl\n3 9 36\ndirect\n0.990205 0.495103 0.000000 Dy\n0.504897 0.009795 0.666667 Dy\n0.504897 0.495103 0.333333 Dy\n0.731279 0.268721 0.833333 Al\n0.128809 0.763764 0.603513 Al\n0.236236 0.365045 0.936846 Al\n0.634955 0.871191 0.270179 Al\n0.731279 0.462558 0.166667 Al\n0.537442 0.268721 0.500000 Al\n0.128809 0.365045 0.396487 Al\n0.634955 0.763764 0.729821 Al\n0.236236 0.871191 0.063154 Al\n0.008148 0.841928 0.544802 Cl\n0.833780 0.991852 0.211469 Cl\n0.158072 0.166220 0.878135 Cl\n0.790581 0.590064 0.279374 Cl\n0.409936 0.200517 0.612707 Cl\n0.799483 0.209419 0.946040 Cl\n0.409936 0.209419 0.387293 Cl\n0.799483 0.590064 0.053960 Cl\n0.790581 0.200517 0.720626 Cl\n0.226573 0.345656 0.278270 Cl\n0.654344 0.880917 0.611603 Cl\n0.119083 0.773427 0.944937 Cl\n0.654344 0.773427 0.388397 Cl\n0.119083 0.345656 0.055063 Cl\n0.226573 0.880917 0.721730 Cl\n0.504482 0.661872 0.205269 Cl\n0.338128 0.842611 0.538602 Cl\n0.157389 0.495518 0.871935 Cl\n0.338128 0.495518 0.461398 Cl\n0.157389 0.661872 0.128065 Cl\n0.504482 0.842611 0.794731 Cl\n0.662077 0.496729 0.481860 Cl\n0.503271 0.165348 0.815194 Cl\n0.834652 0.337923 0.148527 Cl\n0.503271 0.337923 0.184806 Cl\n0.834652 0.496729 0.851473 Cl\n0.662077 0.165348 0.518140 Cl\n0.030933 0.488899 0.376285 Cl\n0.511101 0.542034 0.709618 Cl\n0.457966 0.969067 0.042952 Cl\n0.511101 0.969067 0.290382 Cl\n0.457966 0.488899 0.957048 Cl\n0.030933 0.542034 0.623715 Cl\n0.008148 0.166220 0.455198 Cl\n0.833780 0.841928 0.788531 Cl\n0.158072 0.991852 0.121865 Cl\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Dy",
"Al",
"Cl"
],
"chemical_system": "Al-Cl-Dy",
"density": 2.050878155106762,
"density_atomic": 0.029543512894081185,
"volume": 1624.7221571818031,
"volume_molar": 20.3839698467493,
"formula_full": "Dy3 Al9 Cl36",
"formula_reduced": "Dy(AlCl4)3",
"formula_anonymous": "AB3C12",
"energy": -218.41324053,
"energy_per_atom": -4.550275844375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.30924053,
"band_gap": 4.211600000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0706793,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.023000Z",
"spacegroup": 151
}
]
}