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{
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{
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{
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"structure_string": "Ba2 Ca4 I12\n1.0\n7.694702 0.000000 0.000000\n0.000000 7.694702 0.000000\n0.000000 0.000000 14.695425\nBa Ca I\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.331799 Ca\n0.000000 0.000000 0.668201 Ca\n0.500000 0.500000 0.168201 Ca\n0.500000 0.500000 0.831799 Ca\n0.205176 0.794824 0.179748 I\n0.205176 0.794824 0.820252 I\n0.182359 0.817641 0.500000 I\n0.317641 0.317641 0.000000 I\n0.294824 0.294824 0.320252 I\n0.294824 0.294824 0.679748 I\n0.705176 0.705176 0.320252 I\n0.705176 0.705176 0.679748 I\n0.682359 0.682359 0.000000 I\n0.817641 0.182359 0.500000 I\n0.794824 0.205176 0.179748 I\n0.794824 0.205176 0.820252 I\n",
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{
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{
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"structure_string": "Ba4 Ca4 Ge4\n1.0\n5.111246 0.000000 0.000000\n0.000000 8.634307 0.000000\n0.000000 0.000000 9.257001\nBa Ca Ge\n4 4 4\ndirect\n0.250000 0.028371 0.175885 Ba\n0.750000 0.971629 0.824115 Ba\n0.250000 0.528371 0.324115 Ba\n0.750000 0.471629 0.675885 Ba\n0.750000 0.858614 0.425862 Ca\n0.250000 0.641386 0.925862 Ca\n0.750000 0.358614 0.074138 Ca\n0.250000 0.141386 0.574138 Ca\n0.250000 0.280952 0.891611 Ge\n0.750000 0.219048 0.391611 Ge\n0.250000 0.780952 0.608389 Ge\n0.750000 0.719048 0.108389 Ge\n",
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{
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"formula_full": "Ba4 C8 O16",
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{
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{
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"id": "mp-1214990",
"created_at": "2022-09-04T14:39:26.787809Z",
"structure_string": "Ba4 C8 O24\n1.0\n10.723997 0.000000 0.000000\n0.000000 7.096516 0.000000\n0.000000 1.302037 7.880343\nBa C O\n4 8 24\ndirect\n0.513672 0.731420 0.682452 Ba\n0.486328 0.268580 0.317548 Ba\n0.013672 0.768580 0.317548 Ba\n0.986328 0.231420 0.682452 Ba\n0.748756 0.984991 0.446355 C\n0.251244 0.015009 0.553645 C\n0.248756 0.515009 0.553645 C\n0.751244 0.484991 0.446355 C\n0.701650 0.916300 0.279784 C\n0.298350 0.083700 0.720216 C\n0.201650 0.583700 0.720216 C\n0.798350 0.416300 0.279784 C\n0.865644 0.997686 0.469390 O\n0.134356 0.002314 0.530610 O\n0.365644 0.502314 0.530610 O\n0.634356 0.497686 0.469390 O\n0.781425 0.839035 0.196266 O\n0.218575 0.160965 0.803734 O\n0.281425 0.660965 0.803734 O\n0.718575 0.339035 0.196266 O\n0.834381 0.524645 0.548986 O\n0.165619 0.475355 0.451014 O\n0.334381 0.975355 0.451014 O\n0.665619 0.024645 0.548986 O\n0.426738 0.710257 0.098061 O\n0.573262 0.289743 0.901939 O\n0.926738 0.789743 0.901939 O\n0.073262 0.210257 0.098061 O\n0.586914 0.942428 0.246512 O\n0.413086 0.057572 0.753488 O\n0.086914 0.557572 0.753488 O\n0.913086 0.442428 0.246512 O\n0.323338 0.766016 0.138050 O\n0.676662 0.233984 0.861950 O\n0.823338 0.733984 0.861950 O\n0.176662 0.266016 0.138050 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"C",
"O"
],
"chemical_system": "Ba-C-O",
"density": 2.8502141698740795,
"density_atomic": 0.060028226098813406,
"volume": 599.7178717348708,
"volume_molar": 10.032181777430605,
"formula_full": "Ba4 C8 O24",
"formula_reduced": "Ba(CO3)2",
"formula_anonymous": "AB2C6",
"energy": -252.13500272,
"energy_per_atom": -7.003750075555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.27100272,
"band_gap": 0.8614999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001482,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.551000Z",
"spacegroup": 14
}
]
}