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{
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{
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{
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{
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"structure_string": "Ca2 Mg10\n1.0\n5.259202 0.000000 0.000000\n0.000000 3.418626 0.000000\n0.000000 0.000000 17.283990\nCa Mg\n2 10\ndirect\n0.000000 0.500000 0.720624 Ca\n0.000000 0.000000 0.220624 Ca\n0.500000 0.000000 0.001845 Mg\n0.500000 -0.000000 0.659911 Mg\n0.500000 0.500000 0.837925 Mg\n0.000000 0.000000 0.895251 Mg\n0.000000 0.000000 0.551110 Mg\n0.500000 0.500000 0.501845 Mg\n0.500000 0.500000 0.159911 Mg\n0.500000 0.000000 0.337925 Mg\n0.000000 0.500000 0.395251 Mg\n0.000000 0.500000 0.051110 Mg\n",
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{
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{
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{
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{
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"structure_string": "Li5 Co3 O8\n1.0\n1.441735 9.546433 0.000000\n-1.441735 9.546433 0.000000\n0.000000 0.400018 5.040743\nLi Co O\n5 3 8\ndirect\n0.122197 0.122197 0.618202 Li\n0.877803 0.877803 0.381798 Li\n0.621835 0.621835 0.124142 Li\n0.378165 0.378165 0.875858 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.750383 0.750383 0.749880 Co\n0.249617 0.249617 0.250120 Co\n0.554520 0.554520 0.833581 O\n0.310056 0.310056 0.569818 O\n0.055284 0.055284 0.273246 O\n0.808341 0.808341 0.074309 O\n0.689944 0.689944 0.430182 O\n0.445480 0.445480 0.166419 O\n0.191659 0.191659 0.925691 O\n0.944716 0.944716 0.726754 O\n",
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"elements": [
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"O"
],
"chemical_system": "Co-Li-O",
"density": 4.062912591831873,
"density_atomic": 0.11531050145221572,
"volume": 138.75579239095015,
"volume_molar": 5.222543206522742,
"formula_full": "Li5 Co3 O8",
"formula_reduced": "Li5Co3O8",
"formula_anonymous": "A3B5C8",
"energy": -96.92645724,
"energy_per_atom": -6.0579035775,
"energy_above_hull": null,
"is_stable": null,
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"updated_at": "2021-11-28T01:39:40.485000Z",
"spacegroup": 12
},
{
"id": "mp-3953",
"created_at": "2022-09-04T14:48:23.521981Z",
"structure_string": "Ca2 C2 O6\n1.0\n5.949424 -2.525657 0.000000\n5.949424 2.525657 0.000000\n4.877229 0.000000 4.241135\nCa C O\n2 2 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 C\n0.750000 0.750000 0.750000 C\n0.992743 0.507257 0.250000 O\n0.250000 0.992743 0.507257 O\n0.507257 0.250000 0.992743 O\n0.750000 0.007257 0.492743 O\n0.492743 0.750000 0.007257 O\n0.007257 0.492743 0.750000 O\n",
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],
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"density_atomic": 0.07845824985024899,
"volume": 127.45632255482008,
"volume_molar": 7.675599151770894,
"formula_full": "Ca2 C2 O6",
"formula_reduced": "CaCO3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:39:40.468000Z",
"spacegroup": 167
},
{
"id": "mp-557892",
"created_at": "2022-09-04T14:48:29.596178Z",
"structure_string": "Ba2 Li2 B6 S12\n1.0\n4.463776 7.652793 0.000000\n-4.463776 7.652793 0.000000\n0.000000 3.930451 7.457329\nBa Li B S\n2 2 6 12\ndirect\n0.381196 0.137187 0.974967 Ba\n0.137187 0.381196 0.474967 Ba\n0.703676 0.498890 0.931140 Li\n0.498890 0.703676 0.431140 Li\n0.756256 0.842758 0.546936 B\n0.842758 0.756256 0.046936 B\n0.015904 0.020561 0.449408 B\n0.020561 0.015904 0.949408 B\n0.613887 0.244902 0.523017 B\n0.244902 0.613887 0.023017 B\n0.436635 0.420904 0.080374 S\n0.838191 0.245112 0.439937 S\n0.813177 0.986577 0.005772 S\n0.055338 0.560694 0.061403 S\n0.721458 0.647878 0.585315 S\n0.420904 0.436635 0.580374 S\n0.560694 0.055338 0.561403 S\n0.986577 0.813177 0.505772 S\n0.237493 0.006526 0.405232 S\n0.006526 0.237493 0.905232 S\n0.647878 0.721458 0.085315 S\n0.245112 0.838191 0.939937 S\n",
"nsites": 22,
"nelements": 4,
"elements": [
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],
"chemical_system": "B-Ba-Li-S",
"density": 2.4058962219700804,
"density_atomic": 0.043180435931597615,
"volume": 509.48999298780427,
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"formula_full": "Ba2 Li2 B6 S12",
"formula_reduced": "BaLi(BS2)3",
"formula_anonymous": "ABC3D6",
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"updated_at": "2021-11-28T01:39:40.464000Z",
"spacegroup": 9
}
]
}