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{
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{
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{
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{
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"structure_string": "Sr8 Ce5 Nd3 Cu2 O24\n1.0\n10.375960 1.247388 0.000000\n-4.064938 5.804885 0.000000\n0.000000 0.000000 11.212160\nSr Ce Nd Cu O\n8 5 3 2 24\ndirect\n0.358587 0.739578 0.154787 Sr\n0.358587 0.739578 0.845213 Sr\n0.321361 0.293702 0.352713 Sr\n0.321361 0.293702 0.647287 Sr\n0.732556 0.024549 0.728626 Sr\n0.617528 0.371409 0.171020 Sr\n0.617528 0.371409 0.828980 Sr\n0.732556 0.024549 0.271374 Sr\n0.966591 0.260752 0.500000 Ce\n0.239140 0.112533 0.000000 Ce\n0.469136 0.970230 0.500000 Ce\n0.716542 0.808796 0.000000 Ce\n0.684135 0.647873 0.500000 Ce\n0.018740 0.735216 0.351123 Nd\n0.018740 0.735216 0.648877 Nd\n0.005028 0.410128 0.000000 Nd\n0.978696 0.929633 0.151941 Cu\n0.978696 0.929633 0.848059 Cu\n0.169722 0.004122 0.788991 O\n0.172777 0.763570 0.000000 O\n0.216400 0.876808 0.500000 O\n0.508266 0.038109 0.696233 O\n0.224802 0.414529 0.000000 O\n0.182712 0.380736 0.500000 O\n0.520671 0.792544 0.000000 O\n0.485702 0.671386 0.500000 O\n0.169722 0.004122 0.211009 O\n0.493060 0.560009 0.228802 O\n0.493060 0.560009 0.771198 O\n0.455671 0.188262 0.000000 O\n0.513953 0.318466 0.500000 O\n0.819840 0.760074 0.255838 O\n0.819840 0.760074 0.744162 O\n0.508266 0.038109 0.303767 O\n0.778888 0.566291 0.000000 O\n0.842419 0.520743 0.500000 O\n0.978570 0.040235 0.000000 O\n0.770255 0.144186 0.000000 O\n0.726268 0.026473 0.500000 O\n0.960281 0.380703 0.297544 O\n0.960281 0.380703 0.702456 O\n0.953467 0.938651 0.500000 O\n",
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{
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"volume_molar": 6.884046265182199,
"formula_full": "Ti9 O13",
"formula_reduced": "Ti9O13",
"formula_anonymous": "A9B13",
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"updated_at": "2021-11-28T01:37:32.326000Z",
"spacegroup": 12
},
{
"id": "mp-1278892",
"created_at": "2022-09-04T14:46:16.283561Z",
"structure_string": "Mn4 Bi6 O14\n1.0\n-0.000896 -0.000186 -5.824689\n-5.850325 0.052623 -0.000907\n2.831351 10.251216 0.000822\nMn Bi O\n4 6 14\ndirect\n0.011118 0.156000 0.786029 Mn\n0.505713 0.624452 0.788605 Mn\n0.005853 0.375384 0.211430 Mn\n0.511054 0.844017 0.213927 Mn\n0.411822 0.150339 0.999580 Bi\n0.911950 0.849870 0.000423 Bi\n0.038323 0.959141 0.369741 Bi\n0.035116 0.581898 0.627407 Bi\n0.538432 0.040704 0.630239 Bi\n0.535271 0.417984 0.372642 Bi\n0.532485 0.773352 0.995248 O\n0.032395 0.226912 0.004801 O\n0.427716 0.069041 0.433423 O\n0.436524 0.630082 0.574239 O\n0.927650 0.930836 0.566501 O\n0.936368 0.369841 0.425806 O\n0.274579 0.626053 0.254332 O\n0.254271 0.353182 0.744707 O\n0.774757 0.373796 0.745569 O\n0.754369 0.646796 0.255304 O\n0.279947 0.086056 0.186361 O\n0.261961 0.925913 0.811861 O\n0.780187 0.914062 0.813562 O\n0.762139 0.074288 0.188260 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"Bi",
"O"
],
"chemical_system": "Bi-Mn-O",
"density": 8.04980664624535,
"density_atomic": 0.0685339130166699,
"volume": 350.1915904635759,
"volume_molar": 8.787096044749699,
"formula_full": "Mn4 Bi6 O14",
"formula_reduced": "Mn2Bi3O7",
"formula_anonymous": "A2B3C7",
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"total_magnetization": 6.4e-06,
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"updated_at": "2021-11-28T01:37:31.260000Z",
"spacegroup": 4
},
{
"id": "mp-1173137",
"created_at": "2022-09-04T14:46:16.288711Z",
"structure_string": "Sr1 Th1 F6\n1.0\n2.092110 -3.623641 0.000000\n2.092110 3.623641 0.000000\n0.000000 0.000000 7.536189\nSr Th F\n1 1 6\ndirect\n0.666667 0.333333 0.000000 Sr\n0.333333 0.666667 0.500000 Th\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.666667 0.333333 0.345694 F\n0.333333 0.666667 0.793673 F\n0.333333 0.666667 0.206327 F\n0.666667 0.333333 0.654306 F\n",
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"nelements": 3,
"elements": [
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"Th",
"F"
],
"chemical_system": "F-Sr-Th",
"density": 6.301957466043209,
"density_atomic": 0.07001297457733184,
"volume": 114.26453522787712,
"volume_molar": 8.601463937728184,
"formula_full": "Sr1 Th1 F6",
"formula_reduced": "SrThF6",
"formula_anonymous": "ABC6",
"energy": -55.14899976,
"energy_per_atom": -6.89362497,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -52.37699976,
"band_gap": 5.1442000000000005,
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"updated_at": "2021-11-28T01:37:32.529000Z",
"spacegroup": 187
}
]
}