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{
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{
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{
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{
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"structure_string": "Cr8 O30\n1.0\n0.000000 -7.941671 0.000000\n-9.019276 0.000000 -0.102969\n-0.416764 0.000000 -9.308276\nCr O\n8 30\ndirect\n0.112261 0.564136 0.441124 Cr\n0.887739 0.564136 0.941124 Cr\n0.919758 0.880309 0.306754 Cr\n0.080242 0.880309 0.806754 Cr\n0.440560 0.557139 0.670241 Cr\n0.559440 0.557139 0.170241 Cr\n0.419054 0.212578 0.721293 Cr\n0.580946 0.212578 0.221293 Cr\n0.981442 0.540879 0.569314 O\n0.018558 0.540879 0.069314 O\n0.316792 0.569869 0.804259 O\n0.683208 0.569869 0.304259 O\n0.061313 0.728695 0.338037 O\n0.938687 0.728695 0.838037 O\n0.537985 0.379521 0.684844 O\n0.462015 0.379521 0.184844 O\n0.796617 0.904361 0.439133 O\n0.203383 0.904361 0.939133 O\n0.101894 0.423387 0.345124 O\n0.898106 0.423387 0.845124 O\n0.322372 0.575863 0.509443 O\n0.677628 0.575863 0.009442 O\n0.559069 0.040089 0.731051 O\n0.440931 0.040089 0.231051 O\n0.049725 0.060279 0.285712 O\n0.950275 0.060279 0.785712 O\n0.818397 0.869785 0.158925 O\n0.181603 0.869785 0.658925 O\n0.329869 0.218099 0.874291 O\n0.670131 0.218099 0.374291 O\n0.582803 0.681492 0.673710 O\n0.417197 0.681492 0.173710 O\n0.284730 0.194556 0.595203 O\n0.715271 0.194556 0.095203 O\n0.420087 0.956294 0.344259 O\n0.579913 0.956294 0.844259 O\n0.924587 0.130680 0.665675 O\n0.075413 0.130680 0.165675 O\n",
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{
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"elements": [
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"chemical_system": "C-O",
"density": 1.7516818305552737,
"density_atomic": 0.07688604020979223,
"volume": 1092.5260264515707,
"volume_molar": 7.832554184827194,
"formula_full": "C48 O36",
"formula_reduced": "C4O3",
"formula_anonymous": "A3B4",
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"energy_uncorrected": -533.53982339,
"band_gap": 0.0519,
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"updated_at": "2021-11-28T01:38:48.906000Z",
"spacegroup": 1
},
{
"id": "mp-21423",
"created_at": "2022-09-04T14:48:20.381983Z",
"structure_string": "Pu2 O3\n1.0\n1.880634 -3.257353 0.000000\n1.880634 3.257353 0.000000\n0.000000 0.000000 5.972689\nPu O\n2 3\ndirect\n0.333333 0.666667 0.243634 Pu\n0.666667 0.333333 0.756366 Pu\n0.000000 0.000000 0.000000 O\n0.333333 0.666667 0.641503 O\n0.666667 0.333333 0.358497 O\n",
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"formula_full": "Pu2 O3",
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"updated_at": "2021-11-28T01:39:04.258000Z",
"spacegroup": 164
},
{
"id": "mp-1111931",
"created_at": "2022-09-04T14:48:20.507390Z",
"structure_string": "K2 Sc1 Hg1 F6\n1.0\n0.000000 4.585524 4.585524\n4.585524 0.000000 4.585524\n4.585524 4.585524 0.000000\nK Sc Hg F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Hg\n0.778812 0.221188 0.221188 F\n0.221188 0.221188 0.778812 F\n0.221187 0.778812 0.778812 F\n0.221188 0.778812 0.221188 F\n0.778812 0.221187 0.778812 F\n0.778812 0.778813 0.221187 F\n",
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]
}