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{
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{
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{
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{
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"structure_string": "Li6 Mn8 B8 O24\n1.0\n-7.869677 0.000000 0.000000\n-0.908757 -7.902332 0.000000\n3.038376 2.855712 8.107534\nLi Mn B O\n6 8 8 24\ndirect\n0.675982 0.015567 0.727615 Li\n0.160945 0.503430 0.731330 Li\n0.421734 0.259861 0.221452 Li\n0.578266 0.740139 0.778548 Li\n0.839055 0.496570 0.268670 Li\n0.324018 0.984433 0.272385 Li\n0.033735 0.210576 0.432850 Mn\n0.469733 0.287182 0.582045 Mn\n0.786748 0.468449 0.921861 Mn\n0.278601 0.970109 0.914327 Mn\n0.721399 0.029891 0.085673 Mn\n0.213252 0.531551 0.078139 Mn\n0.530267 0.712818 0.417955 Mn\n0.966265 0.789424 0.567150 Mn\n0.467861 0.291700 0.913008 B\n0.050100 0.224539 0.109668 B\n0.707844 0.041840 0.412324 B\n0.205926 0.523004 0.407130 B\n0.794074 0.476996 0.592870 B\n0.292156 0.958160 0.587676 B\n0.949900 0.775461 0.890332 B\n0.532139 0.708300 0.086992 B\n0.021958 0.336441 0.016200 O\n0.266840 0.054722 0.480789 O\n0.328227 0.409054 0.889427 O\n0.193476 0.107964 0.121489 O\n0.590221 0.260237 0.820642 O\n0.068648 0.757737 0.800403 O\n0.224791 0.420445 0.511069 O\n0.552953 0.141158 0.376999 O\n0.065752 0.639692 0.385147 O\n0.833969 0.028147 0.331627 O\n0.330168 0.498465 0.321102 O\n0.488842 0.191483 0.017031 O\n0.511158 0.808517 0.982969 O\n0.669832 0.501535 0.678898 O\n0.166031 0.971853 0.668373 O\n0.934248 0.360308 0.614853 O\n0.447047 0.858842 0.623001 O\n0.775209 0.579555 0.488931 O\n0.931352 0.242263 0.199597 O\n0.409779 0.739763 0.179358 O\n0.806524 0.892036 0.878511 O\n0.671773 0.590946 0.110573 O\n0.733160 0.945278 0.519211 O\n0.978042 0.663559 0.983800 O\n",
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"created_at": "2022-09-04T14:46:56.438933Z",
"structure_string": "Sc4 Cd2 S8\n1.0\n0.000000 5.416243 5.416243\n5.416243 0.000000 5.416243\n5.416243 5.416243 0.000000\nSc Cd S\n4 2 8\ndirect\n0.125000 0.125000 0.625000 Sc\n0.125000 0.625000 0.125000 Sc\n0.625000 0.125000 0.125000 Sc\n0.125000 0.125000 0.125000 Sc\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Cd\n0.364227 0.364227 0.364227 S\n0.342680 0.885773 0.885773 S\n0.885773 0.885773 0.342680 S\n0.885773 0.342680 0.885773 S\n0.364227 0.364227 0.907320 S\n0.364227 0.907320 0.364227 S\n0.885773 0.885773 0.885773 S\n0.907320 0.364227 0.364227 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sc",
"Cd",
"S"
],
"chemical_system": "Cd-S-Sc",
"density": 3.454895855329299,
"density_atomic": 0.044055853341571645,
"volume": 317.778432106533,
"volume_molar": 13.66933177598318,
"formula_full": "Sc4 Cd2 S8",
"formula_reduced": "Sc2CdS4",
"formula_anonymous": "AB2C4",
"energy": -86.08252092000001,
"energy_per_atom": -6.148751494285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.05852092,
"band_gap": 0.9581,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002774,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.324000Z",
"spacegroup": 227
},
{
"id": "mp-1184290",
"created_at": "2022-09-04T14:46:56.439099Z",
"structure_string": "Eu1 Mg1 Cd2\n1.0\n0.000000 3.721077 3.721077\n3.721077 0.000000 3.721077\n3.721077 3.721077 0.000000\nEu Mg Cd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Mg\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Eu",
"Mg",
"Cd"
],
"chemical_system": "Cd-Eu-Mg",
"density": 6.463325797827126,
"density_atomic": 0.03881718387668159,
"volume": 103.04714563291378,
"volume_molar": 15.514110397940652,
"formula_full": "Eu1 Mg1 Cd2",
"formula_reduced": "EuMgCd2",
"formula_anonymous": "ABC2",
"energy": -14.81625343,
"energy_per_atom": -3.7040633575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.81625343,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0724093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.741000Z",
"spacegroup": 225
}
]
}