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{
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{
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{
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"structure_string": "Dy2 Ti1 Cu1 O6\n1.0\n0.000056 -3.637859 0.000012\n-3.150582 1.818979 0.000001\n0.000026 0.000037 -11.368133\nDy Ti Cu O\n2 1 1 6\ndirect\n0.000021 0.000010 0.271940 Dy\n0.999994 0.999999 0.723955 Dy\n0.666738 0.333368 0.998008 Ti\n0.333234 0.666614 0.498036 Cu\n0.666689 0.333344 0.162209 O\n0.333311 0.666656 0.666760 O\n0.999950 0.999974 0.997953 O\n0.000058 0.000029 0.497914 O\n0.333339 0.666670 0.329391 O\n0.666667 0.333335 0.833834 O\n",
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{
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"structure_string": "Lu1 In1 Ag2\n1.0\n0.000000 3.466309 3.466309\n3.466309 0.000000 3.466309\n3.466309 3.466309 0.000000\nLu In Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 In\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
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{
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"structure_string": "Ba1 Mg30 Ni1 O32\n1.0\n8.651054 0.000000 0.000000\n0.000000 8.651054 0.000000\n0.000000 0.000000 8.651988\nBa Mg Ni O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.241650 0.241650 0.000000 Mg\n0.241650 0.758350 0.000000 Mg\n0.758350 0.241650 0.000000 Mg\n0.758350 0.758350 0.000000 Mg\n0.248743 0.248743 0.500000 Mg\n0.248743 0.751257 0.500000 Mg\n0.751257 0.248743 0.500000 Mg\n0.751257 0.751257 0.500000 Mg\n0.000000 0.248338 0.250484 Mg\n0.000000 0.751662 0.250484 Mg\n0.500000 0.242155 0.257466 Mg\n0.500000 0.757845 0.257466 Mg\n0.000000 0.248338 0.749516 Mg\n0.000000 0.751662 0.749516 Mg\n0.500000 0.242155 0.742534 Mg\n0.500000 0.757845 0.742534 Mg\n0.248338 0.000000 0.250484 Mg\n0.242155 0.500000 0.257466 Mg\n0.751662 0.000000 0.250484 Mg\n0.757845 0.500000 0.257466 Mg\n0.248338 0.000000 0.749516 Mg\n0.242155 0.500000 0.742534 Mg\n0.751662 0.000000 0.749516 Mg\n0.757845 0.500000 0.742534 Mg\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.252560 O\n0.000000 0.500000 0.255770 O\n0.500000 0.000000 0.255770 O\n0.500000 0.500000 0.278948 O\n0.000000 0.000000 0.747440 O\n0.000000 0.500000 0.744230 O\n0.500000 0.000000 0.744230 O\n0.500000 0.500000 0.721052 O\n0.249801 0.249801 0.249513 O\n0.249801 0.750199 0.249513 O\n0.750199 0.249801 0.249513 O\n0.750199 0.750199 0.249513 O\n0.249801 0.249801 0.750487 O\n0.249801 0.750199 0.750487 O\n0.750199 0.249801 0.750487 O\n0.750199 0.750199 0.750487 O\n0.000000 0.245026 0.000000 O\n0.000000 0.754974 0.000000 O\n0.500000 0.220942 0.000000 O\n0.500000 0.779058 0.000000 O\n0.000000 0.247768 0.500000 O\n0.000000 0.752232 0.500000 O\n0.500000 0.244006 0.500000 O\n0.500000 0.755994 0.500000 O\n0.245026 0.000000 0.000000 O\n0.220942 0.500000 0.000000 O\n0.754974 0.000000 0.000000 O\n0.779058 0.500000 0.000000 O\n0.247768 0.000000 0.500000 O\n0.244006 0.500000 0.500000 O\n0.752232 0.000000 0.500000 O\n0.755994 0.500000 0.500000 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:42:12.774150Z",
"structure_string": "Lu12 Al8\n1.0\n8.055012 0.000000 0.000000\n0.000000 8.055012 0.000000\n0.000000 0.000000 7.445947\nLu Al\n12 8\ndirect\n0.500000 0.000000 0.250000 Lu\n0.500000 0.000000 0.750000 Lu\n0.000000 0.500000 0.250000 Lu\n0.000000 0.500000 0.750000 Lu\n0.349572 0.349572 0.000000 Lu\n0.849572 0.150428 0.500000 Lu\n0.150428 0.849572 0.500000 Lu\n0.650428 0.650428 0.000000 Lu\n0.797463 0.202537 0.000000 Lu\n0.702537 0.702537 0.500000 Lu\n0.297463 0.297463 0.500000 Lu\n0.202537 0.797463 0.000000 Lu\n0.119793 0.119793 0.197588 Al\n0.619793 0.380207 0.697588 Al\n0.380207 0.619793 0.697588 Al\n0.880207 0.880207 0.197588 Al\n0.380207 0.619793 0.302412 Al\n0.619793 0.380207 0.302412 Al\n0.119793 0.119793 0.802412 Al\n0.880207 0.880207 0.802412 Al\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Lu",
"Al"
],
"chemical_system": "Al-Lu",
"density": 7.95853927631842,
"density_atomic": 0.04139783903534716,
"volume": 483.11700480122124,
"volume_molar": 14.54699303231275,
"formula_full": "Lu12 Al8",
"formula_reduced": "Lu3Al2",
"formula_anonymous": "A2B3",
"energy": -90.75244085,
"energy_per_atom": -4.5376220425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.75244085,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1481612,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.114000Z",
"spacegroup": 136
},
{
"id": "mp-1176034",
"created_at": "2022-09-04T14:42:08.025629Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.166845 0.000000 0.000000\n-1.964982 -5.575883 0.000000\n-1.864114 0.196241 -9.857990\nLi Mn Co O\n9 2 5 16\ndirect\n0.993433 0.505042 0.999625 Li\n0.999116 0.252665 0.253145 Li\n0.499489 0.619604 0.870777 Li\n0.507156 0.377238 0.128370 Li\n0.993890 0.733050 0.742985 Li\n0.486007 0.875748 0.624996 Li\n0.012862 0.006252 0.504533 Li\n0.503739 0.127361 0.376399 Li\n0.500080 0.375872 0.625539 Li\n0.999665 0.998322 0.000200 Mn\n0.500711 0.128911 0.870946 Mn\n0.998444 0.747236 0.253908 Co\n0.999465 0.502306 0.499646 Co\n0.006441 0.253468 0.742903 Co\n0.499755 0.873806 0.125317 Co\n0.500167 0.624707 0.376937 Co\n0.249641 0.283997 0.925792 O\n0.228500 0.053424 0.184817 O\n0.738344 0.417709 0.817341 O\n0.720876 0.171621 0.058274 O\n0.215100 0.544490 0.678789 O\n0.758558 0.663942 0.544213 O\n0.231927 0.798437 0.440604 O\n0.729083 0.911937 0.304474 O\n0.767961 0.702534 0.063624 O\n0.773424 0.446124 0.319652 O\n0.279720 0.824786 0.945203 O\n0.268009 0.585467 0.195591 O\n0.746497 0.967392 0.818278 O\n0.256733 0.061415 0.701735 O\n0.790444 0.212875 0.564513 O\n0.244764 0.352260 0.440875 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.227278062456561,
"density_atomic": 0.11267369050798133,
"volume": 284.00596319984083,
"volume_molar": 5.344762147090067,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.33916575,
"energy_per_atom": -6.5105989296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.82116575,
"band_gap": 0.7864,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9999697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.520000Z",
"spacegroup": 1
}
]
}