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{
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{
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{
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{
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{
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"structure_string": "Hf20 Si2 Mo6\n1.0\n4.348800 -7.532343 0.000000\n4.348800 7.532343 0.000000\n0.000000 0.000000 8.748447\nHf Si Mo\n20 2 6\ndirect\n0.200155 0.799845 0.455307 Hf\n0.200155 0.400310 0.455307 Hf\n0.599690 0.799845 0.455307 Hf\n0.799845 0.200155 0.544693 Hf\n0.799845 0.599690 0.544693 Hf\n0.400310 0.200155 0.544693 Hf\n0.799845 0.200155 0.955307 Hf\n0.799845 0.599690 0.955307 Hf\n0.400310 0.200155 0.955307 Hf\n0.200155 0.799845 0.044693 Hf\n0.200155 0.400310 0.044693 Hf\n0.599690 0.799845 0.044693 Hf\n0.538080 0.461920 0.250000 Hf\n0.538080 0.076160 0.250000 Hf\n0.923840 0.461920 0.250000 Hf\n0.461920 0.538080 0.750000 Hf\n0.461920 0.923840 0.750000 Hf\n0.076160 0.538080 0.750000 Hf\n0.000000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.333333 0.666667 0.250000 Si\n0.666667 0.333333 0.750000 Si\n0.884344 0.115656 0.250000 Mo\n0.884344 0.768688 0.250000 Mo\n0.231312 0.115656 0.250000 Mo\n0.115656 0.884344 0.750000 Mo\n0.115656 0.231312 0.750000 Mo\n0.768688 0.884344 0.750000 Mo\n",
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"structure_string": "Ba8 Sn18 Bi6\n1.0\n3.675580 -6.366291 0.000000\n3.675580 6.366291 0.000000\n0.000000 0.000000 22.864643\nBa Sn Bi\n8 18 6\ndirect\n0.333333 0.666667 0.134175 Ba\n0.666667 0.333333 0.865825 Ba\n0.666667 0.333333 0.634175 Ba\n0.333333 0.666667 0.365825 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.192731 0.385463 0.624898 Sn\n0.807269 0.614537 0.375102 Sn\n0.614537 0.807269 0.624898 Sn\n0.807269 0.614537 0.124898 Sn\n0.385463 0.192731 0.375102 Sn\n0.192731 0.385463 0.875102 Sn\n0.192731 0.807269 0.624898 Sn\n0.385463 0.192731 0.124898 Sn\n0.807269 0.192731 0.375102 Sn\n0.614537 0.807269 0.875102 Sn\n0.807269 0.192731 0.124898 Sn\n0.192731 0.807269 0.875102 Sn\n0.528449 0.056899 0.250000 Sn\n0.471551 0.943101 0.750000 Sn\n0.943101 0.471551 0.250000 Sn\n0.056899 0.528449 0.750000 Sn\n0.528449 0.471551 0.250000 Sn\n0.471551 0.528449 0.750000 Sn\n0.500000 0.000000 0.000000 Bi\n0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.500000 0.500000 Bi\n0.500000 0.500000 0.500000 Bi\n",
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"total_magnetization": 0.0125237,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.677000Z",
"spacegroup": 194
},
{
"id": "mp-1194721",
"created_at": "2022-09-04T14:42:03.680003Z",
"structure_string": "Sc6 Mn6 Al14 Si10\n1.0\n4.147502 -7.183684 0.000000\n4.147502 7.183684 0.000000\n0.000000 0.000000 8.971809\nSc Mn Al Si\n6 6 14 10\ndirect\n0.200357 0.799643 0.250000 Sc\n0.200357 0.400714 0.250000 Sc\n0.599286 0.799643 0.250000 Sc\n0.799643 0.200357 0.750000 Sc\n0.799643 0.599286 0.750000 Sc\n0.400714 0.200357 0.750000 Sc\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.163590 0.836410 0.920491 Al\n0.163590 0.327180 0.920491 Al\n0.672820 0.836410 0.920491 Al\n0.836410 0.163590 0.079509 Al\n0.836410 0.672820 0.079509 Al\n0.327180 0.163590 0.079509 Al\n0.836410 0.163590 0.420491 Al\n0.836410 0.672820 0.420491 Al\n0.327180 0.163590 0.420491 Al\n0.163590 0.836410 0.579509 Al\n0.163590 0.327180 0.579509 Al\n0.672820 0.836410 0.579509 Al\n0.000000 0.000000 0.250000 Al\n0.000000 0.000000 0.750000 Al\n0.559840 0.440160 0.250000 Si\n0.559840 0.119680 0.250000 Si\n0.880320 0.440160 0.250000 Si\n0.440160 0.559840 0.750000 Si\n0.440160 0.880320 0.750000 Si\n0.119680 0.559840 0.750000 Si\n0.333333 0.666667 0.460088 Si\n0.666667 0.333333 0.539912 Si\n0.666667 0.333333 0.960088 Si\n0.333333 0.666667 0.039912 Si\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Sc",
"Mn",
"Al",
"Si"
],
"chemical_system": "Al-Mn-Sc-Si",
"density": 3.9072588864102356,
"density_atomic": 0.06733775939782978,
"volume": 534.6183229428962,
"volume_molar": 8.943185537881273,
"formula_full": "Sc6 Mn6 Al14 Si10",
"formula_reduced": "Sc3Mn3Al7Si5",
"formula_anonymous": "A3B3C5D7",
"energy": -217.62735062,
"energy_per_atom": -6.045204183888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.33735062,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0114425,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.898000Z",
"spacegroup": 194
}
]
}