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{
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"structure_string": "Li6 Cu3 Si3 O12\n1.0\n2.520835 -4.366214 0.000000\n2.520835 4.366214 0.000000\n0.000000 0.000000 11.421285\nLi Cu Si O\n6 3 3 12\ndirect\n0.341141 0.896341 0.586082 Li\n0.103659 0.444800 0.919416 Li\n0.555200 0.658859 0.252749 Li\n0.444800 0.103659 0.080584 Li\n0.658859 0.555200 0.747251 Li\n0.896341 0.341141 0.413918 Li\n0.000000 0.449837 0.166667 Cu\n0.550163 0.550163 0.500000 Cu\n0.449837 0.000000 0.833333 Cu\n0.000000 0.190396 0.666667 Si\n0.190396 0.000000 0.333333 Si\n0.809604 0.809604 0.000000 Si\n0.141104 0.853887 0.956611 O\n0.134017 0.443140 0.559107 O\n0.309124 0.865983 0.225774 O\n0.146113 0.287217 0.289944 O\n0.287217 0.146113 0.710056 O\n0.712783 0.858896 0.623277 O\n0.556860 0.690876 0.892440 O\n0.690876 0.556860 0.107560 O\n0.443140 0.134017 0.440893 O\n0.858896 0.712783 0.376723 O\n0.853887 0.141104 0.043389 O\n0.865983 0.309124 0.774226 O\n",
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"id": "mp-1199571",
"created_at": "2022-09-04T14:40:32.797707Z",
"structure_string": "Lu22 Cd90\n1.0\n0.000000 10.853301 10.853301\n10.853301 0.000000 10.853301\n10.853301 10.853301 0.000000\nLu Cd\n22 90\ndirect\n0.000000 0.000000 0.000000 Lu\n0.013794 0.334356 0.638056 Lu\n0.013794 0.013794 0.638056 Lu\n0.334356 0.013794 0.638056 Lu\n0.013794 0.638056 0.334356 Lu\n0.334356 0.638056 0.013794 Lu\n0.013794 0.638056 0.013794 Lu\n0.638056 0.013794 0.013794 Lu\n0.638056 0.334356 0.013794 Lu\n0.638056 0.013794 0.334356 Lu\n0.334356 0.013794 0.013794 Lu\n0.013794 0.013794 0.334356 Lu\n0.013794 0.334356 0.013794 Lu\n0.250000 0.250000 0.250000 Lu\n0.406355 0.406355 0.780936 Lu\n0.406355 0.780936 0.406355 Lu\n0.780936 0.406355 0.406355 Lu\n0.406355 0.406355 0.406355 Lu\n0.661641 0.661641 0.015077 Lu\n0.661641 0.015077 0.661641 Lu\n0.015077 0.661641 0.661641 Lu\n0.661641 0.661641 0.661641 Lu\n0.083240 0.083240 0.750279 Cd\n0.083240 0.750279 0.083240 Cd\n0.750279 0.083240 0.083240 Cd\n0.083240 0.083240 0.083240 Cd\n0.913218 0.913218 0.260346 Cd\n0.913218 0.260346 0.913218 Cd\n0.260346 0.913218 0.913218 Cd\n0.913218 0.913218 0.913218 Cd\n0.156095 0.156095 0.843905 Cd\n0.843905 0.156095 0.843905 Cd\n0.156095 0.843905 0.843905 Cd\n0.843905 0.843905 0.156095 Cd\n0.156095 0.843905 0.156095 Cd\n0.843905 0.156095 0.156095 Cd\n0.390631 0.201309 0.017430 Cd\n0.390631 0.390631 0.017430 Cd\n0.201309 0.390631 0.017430 Cd\n0.390631 0.017430 0.201309 Cd\n0.201309 0.017430 0.390631 Cd\n0.390631 0.017430 0.390631 Cd\n0.017430 0.390631 0.390631 Cd\n0.017430 0.201309 0.390631 Cd\n0.017430 0.390631 0.201309 Cd\n0.201309 0.390631 0.390631 Cd\n0.390631 0.390631 0.201309 Cd\n0.390631 0.201309 0.390631 Cd\n0.163454 0.163454 0.509638 Cd\n0.163454 0.509638 0.163454 Cd\n0.509638 0.163454 0.163454 Cd\n0.163454 0.163454 0.163454 Cd\n0.263180 0.611590 0.862050 Cd\n0.263180 0.263180 0.862050 Cd\n0.611590 0.263180 0.862050 Cd\n0.263180 0.862050 0.611590 Cd\n0.611590 0.862050 0.263180 Cd\n0.263180 0.862050 0.263180 Cd\n0.862050 0.263180 0.263180 Cd\n0.862050 0.611590 0.263180 Cd\n0.862050 0.263180 0.611590 Cd\n0.611590 0.263180 0.263180 Cd\n0.263180 0.263180 0.611590 Cd\n0.263180 0.611590 0.263180 Cd\n0.500000 0.500000 0.500000 Cd\n0.640370 0.450301 0.268960 Cd\n0.640370 0.640370 0.268960 Cd\n0.450301 0.640370 0.268960 Cd\n0.640370 0.268960 0.450301 Cd\n0.450301 0.268960 0.640370 Cd\n0.640370 0.268960 0.640370 Cd\n0.268960 0.640370 0.640370 Cd\n0.268960 0.450301 0.640370 Cd\n0.268960 0.640370 0.450301 Cd\n0.450301 0.640370 0.640370 Cd\n0.640370 0.640370 0.450301 Cd\n0.640370 0.450301 0.640370 Cd\n0.512601 0.833662 0.141135 Cd\n0.512601 0.512601 0.141135 Cd\n0.833662 0.512601 0.141135 Cd\n0.512601 0.141135 0.833662 Cd\n0.833662 0.141135 0.512601 Cd\n0.512601 0.141135 0.512601 Cd\n0.141135 0.512601 0.512601 Cd\n0.141135 0.833662 0.512601 Cd\n0.141135 0.512601 0.833662 Cd\n0.833662 0.512601 0.512601 Cd\n0.512601 0.512601 0.833662 Cd\n0.512601 0.833662 0.512601 Cd\n0.750000 0.750000 0.750000 Cd\n0.830064 0.830064 0.509808 Cd\n0.830064 0.509808 0.830064 Cd\n0.509808 0.830064 0.830064 Cd\n0.830064 0.830064 0.830064 Cd\n0.910567 0.910567 0.589433 Cd\n0.589433 0.910567 0.589433 Cd\n0.910567 0.589433 0.589433 Cd\n0.589433 0.589433 0.910567 Cd\n0.910567 0.589433 0.910567 Cd\n0.589433 0.910567 0.910567 Cd\n0.764086 0.066839 0.404988 Cd\n0.764086 0.764086 0.404988 Cd\n0.066839 0.764086 0.404988 Cd\n0.764086 0.404988 0.066839 Cd\n0.066839 0.404988 0.764086 Cd\n0.764086 0.404988 0.764086 Cd\n0.404988 0.764086 0.764086 Cd\n0.404988 0.066839 0.764086 Cd\n0.404988 0.764086 0.066839 Cd\n0.066839 0.764086 0.764086 Cd\n0.764086 0.764086 0.066839 Cd\n0.764086 0.066839 0.764086 Cd\n",
"nsites": 112,
"nelements": 2,
"elements": [
"Lu",
"Cd"
],
"chemical_system": "Cd-Lu",
"density": 9.070136142805625,
"density_atomic": 0.043802861648040446,
"volume": 2556.9105712756646,
"volume_molar": 13.748281581208989,
"formula_full": "Lu22 Cd90",
"formula_reduced": "Lu11Cd45",
"formula_anonymous": "A11B45",
"energy": -202.43895507,
"energy_per_atom": -1.807490670267857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.43895507,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.8487061,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.911000Z",
"spacegroup": 216
},
{
"id": "mp-1224590",
"created_at": "2022-09-04T14:40:34.750385Z",
"structure_string": "Hf15 Mo11 As2\n1.0\n-4.198937 -7.269632 0.000000\n-8.397873 0.000000 0.000000\n0.000000 0.000000 -8.900940\nHf Mo As\n15 11 2\ndirect\n0.202437 0.594897 0.535630 Hf\n0.594841 0.202579 0.535376 Hf\n0.202437 0.202666 0.535630 Hf\n0.801362 0.397485 0.452060 Hf\n0.397378 0.801311 0.452248 Hf\n0.801362 0.801153 0.452060 Hf\n0.801362 0.397485 0.047940 Hf\n0.397378 0.801311 0.047752 Hf\n0.801362 0.801153 0.047940 Hf\n0.202437 0.594897 0.964370 Hf\n0.594841 0.202579 0.964624 Hf\n0.202437 0.202666 0.964370 Hf\n0.534281 0.931317 0.750000 Hf\n0.931014 0.534493 0.750000 Hf\n0.534281 0.534403 0.750000 Hf\n0.999962 0.000019 0.493260 Mo\n0.999962 0.000019 0.006740 Mo\n0.890636 0.218535 0.750000 Mo\n0.218193 0.890903 0.750000 Mo\n0.890636 0.890829 0.750000 Mo\n0.114795 0.770541 0.250000 Mo\n0.770486 0.114757 0.250000 Mo\n0.114795 0.114664 0.250000 Mo\n0.464107 0.071763 0.250000 Mo\n0.073177 0.463411 0.250000 Mo\n0.464107 0.464129 0.250000 Mo\n0.333488 0.333256 0.750000 As\n0.666446 0.666777 0.250000 As\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Hf",
"Mo",
"As"
],
"chemical_system": "As-Hf-Mo",
"density": 11.864424382748695,
"density_atomic": 0.05152766094650374,
"volume": 543.3974584848656,
"volume_molar": 11.68719994150756,
"formula_full": "Hf15 Mo11 As2",
"formula_reduced": "Hf15Mo11As2",
"formula_anonymous": "A2B11C15",
"energy": -281.37992596,
"energy_per_atom": -10.04928307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.37992596,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0196461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.076000Z",
"spacegroup": 187
}
]
}