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{
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{
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{
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"structure_string": "Ce1 Ir5\n1.0\n2.654249 -4.597295 0.000000\n2.654249 4.597295 0.000000\n0.000000 0.000000 4.355152\nCe Ir\n1 5\ndirect\n0.000000 0.000000 0.000000 Ce\n0.333333 0.666667 0.000000 Ir\n0.666667 0.333333 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n",
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{
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{
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{
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"structure_string": "Ce6 Ir18\n1.0\n2.667520 -4.620281 0.000000\n2.667520 4.620281 0.000000\n0.000000 0.000000 17.686686\nCe Ir\n6 18\ndirect\n0.333333 0.666667 0.957877 Ce\n0.666667 0.333333 0.042123 Ce\n0.666667 0.333333 0.457877 Ce\n0.333333 0.666667 0.542123 Ce\n0.333333 0.666667 0.750000 Ce\n0.666667 0.333333 0.250000 Ce\n0.167379 0.832621 0.373480 Ir\n0.167379 0.334759 0.373480 Ir\n0.665241 0.832621 0.373480 Ir\n0.832621 0.167379 0.626520 Ir\n0.832621 0.665241 0.626520 Ir\n0.334759 0.167379 0.626520 Ir\n0.832621 0.167379 0.873480 Ir\n0.832621 0.665241 0.873480 Ir\n0.334759 0.167379 0.873480 Ir\n0.167379 0.832621 0.126520 Ir\n0.167379 0.334759 0.126520 Ir\n0.665241 0.832621 0.126520 Ir\n0.333333 0.666667 0.250000 Ir\n0.666667 0.333333 0.750000 Ir\n0.000000 0.000000 0.250000 Ir\n0.000000 0.000000 0.750000 Ir\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n",
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{
"id": "mp-582",
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"structure_string": "Ce2 Ir4\n1.0\n0.000000 3.814277 3.814277\n3.814277 0.000000 3.814277\n3.814277 3.814277 0.000000\nCe Ir\n2 4\ndirect\n0.250000 0.250000 0.250000 Ce\n0.000000 0.000000 0.000000 Ce\n0.625000 0.125000 0.625000 Ir\n0.625000 0.625000 0.125000 Ir\n0.125000 0.625000 0.625000 Ir\n0.625000 0.625000 0.625000 Ir\n",
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{
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{
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"updated_at": "2021-11-28T01:36:48.876000Z",
"spacegroup": 14
},
{
"id": "mp-778759",
"created_at": "2022-09-04T14:40:52.740182Z",
"structure_string": "Ce4 I8 O24\n1.0\n11.501034 0.000000 0.000000\n0.000000 7.130532 0.000000\n0.000000 5.474709 7.082330\nCe I O\n4 8 24\ndirect\n0.935543 0.217476 0.782623 Ce\n0.435543 0.782524 0.717377 Ce\n0.564457 0.217476 0.282623 Ce\n0.064457 0.782524 0.217377 Ce\n0.103680 0.781507 0.681093 I\n0.603680 0.218493 0.818907 I\n0.253453 0.277390 0.675902 I\n0.753453 0.722610 0.824098 I\n0.246547 0.277390 0.175902 I\n0.746547 0.722610 0.324098 I\n0.396320 0.781507 0.181093 I\n0.896320 0.218493 0.318907 I\n0.106151 0.399477 0.557241 O\n0.497501 0.459059 0.720838 O\n0.917320 0.070890 0.575455 O\n0.738785 0.384472 0.786471 O\n0.238785 0.615528 0.713529 O\n0.549267 0.070420 0.583187 O\n0.997501 0.540941 0.779162 O\n0.268280 0.045803 0.631524 O\n0.768280 0.954197 0.868476 O\n0.393849 0.399477 0.057241 O\n0.049267 0.929580 0.916813 O\n0.582680 0.070890 0.075455 O\n0.417320 0.929110 0.924545 O\n0.950733 0.070420 0.083187 O\n0.606151 0.600523 0.942759 O\n0.231720 0.045803 0.131524 O\n0.731720 0.954197 0.368476 O\n0.002499 0.459059 0.220838 O\n0.450733 0.929580 0.416813 O\n0.761215 0.384472 0.286471 O\n0.261215 0.615528 0.213529 O\n0.082680 0.929110 0.424545 O\n0.502499 0.540941 0.279162 O\n0.893849 0.600523 0.442759 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ce",
"I",
"O"
],
"chemical_system": "Ce-I-O",
"density": 5.602739963973185,
"density_atomic": 0.061982276266523646,
"volume": 580.8111958521833,
"volume_molar": 9.71590771223827,
"formula_full": "Ce4 I8 O24",
"formula_reduced": "Ce(IO3)2",
"formula_anonymous": "AB2C6",
"energy": -216.50643604,
"energy_per_atom": -6.014067667777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.01843604000004,
"band_gap": 0.4683999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.079000Z",
"spacegroup": 14
}
]
}