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{
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{
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{
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{
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"structure_string": "Dy2 Zr8 O19\n1.0\n3.643589 0.000000 0.000000\n0.000000 3.643589 0.000000\n0.000000 0.000000 25.738058\nDy Zr O\n2 8 19\ndirect\n0.500000 0.000000 0.943583 Dy\n0.000000 0.500000 0.056417 Dy\n0.500000 0.000000 0.152779 Zr\n0.000000 0.500000 0.251977 Zr\n0.500000 0.000000 0.351097 Zr\n0.000000 0.500000 0.450307 Zr\n0.500000 0.000000 0.549693 Zr\n0.500000 0.000000 0.748023 Zr\n0.000000 0.500000 0.648903 Zr\n0.000000 0.500000 0.847221 Zr\n0.500000 0.500000 0.197026 O\n0.000000 0.000000 0.305446 O\n0.500000 0.500000 0.398228 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.601772 O\n0.000000 0.000000 0.694554 O\n0.500000 0.500000 0.802974 O\n0.000000 0.000000 0.792621 O\n0.000000 0.000000 0.891039 O\n0.500000 0.500000 0.902472 O\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.108961 O\n0.500000 0.500000 0.097528 O\n0.000000 0.000000 0.207379 O\n0.500000 0.500000 0.297342 O\n0.000000 0.000000 0.402825 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.597175 O\n0.500000 0.500000 0.702658 O\n",
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{
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"structure_string": "B3 As3 Pb3 O15\n1.0\n3.632894 -6.292357 0.000000\n3.632894 6.292357 0.000000\n0.000000 0.000000 7.012468\nB As Pb O\n3 3 3 15\ndirect\n0.772221 0.426723 0.566404 B\n0.654503 0.227779 0.233071 B\n0.573277 0.345497 0.899738 B\n0.668430 0.738425 0.711210 As\n0.069996 0.331570 0.377877 As\n0.261575 0.930004 0.044543 As\n0.062699 0.331697 0.877560 Pb\n0.268998 0.937301 0.544226 Pb\n0.668303 0.731002 0.210893 Pb\n0.660228 0.376293 0.091495 O\n0.623707 0.283936 0.424828 O\n0.716064 0.339772 0.758162 O\n0.823305 0.924464 0.873598 O\n0.101159 0.176695 0.540265 O\n0.075536 0.898841 0.206932 O\n0.484325 0.997809 0.191285 O\n0.002191 0.486515 0.524618 O\n0.513485 0.515675 0.857952 O\n0.205922 0.731627 0.889484 O\n0.268373 0.474295 0.222818 O\n0.525705 0.794078 0.556151 O\n0.348786 0.149782 0.889330 O\n0.850218 0.199004 0.222663 O\n0.800996 0.651214 0.555996 O\n",
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{
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{
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"structure_string": "Er2 P6 O12\n1.0\n2.863023 7.258700 0.000000\n-2.863023 7.258700 0.000000\n0.000000 5.509037 10.638362\nEr P O\n2 6 12\ndirect\n0.000000 0.000000 0.000000 Er\n0.000000 0.000000 0.500000 Er\n0.597938 0.597938 0.777337 P\n0.402062 0.402062 0.222663 P\n0.322645 0.322645 0.573752 P\n0.677355 0.677355 0.426248 P\n0.834498 0.834498 0.843833 P\n0.165502 0.165502 0.156167 P\n0.355091 0.799764 0.855153 O\n0.799764 0.355091 0.855153 O\n0.644909 0.200236 0.144847 O\n0.200236 0.644909 0.144847 O\n0.607132 0.165133 0.519009 O\n0.165133 0.607132 0.519009 O\n0.392868 0.834867 0.480991 O\n0.834867 0.392868 0.480991 O\n0.870359 0.870359 0.945352 O\n0.129641 0.129641 0.054648 O\n0.924523 0.924523 0.711154 O\n0.075477 0.075477 0.288846 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Er",
"P",
"O"
],
"chemical_system": "Er-O-P",
"density": 2.6751992713527266,
"density_atomic": 0.045231558414530734,
"volume": 442.1691558072639,
"volume_molar": 13.314024480008573,
"formula_full": "Er2 P6 O12",
"formula_reduced": "Er(PO2)3",
"formula_anonymous": "AB3C6",
"energy": -151.62857535,
"energy_per_atom": -7.5814287675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.38457535,
"band_gap": 2.7034,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.8e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.055000Z",
"spacegroup": 12
},
{
"id": "mp-1232275",
"created_at": "2022-09-04T14:40:27.147401Z",
"structure_string": "Pm16 Mg8 S32\n1.0\n7.763702 0.000000 0.000000\n0.000000 12.951214 0.000000\n0.000000 0.000000 12.968233\nPm Mg S\n16 8 32\ndirect\n0.884656 0.110048 0.684163 Pm\n0.115344 0.889952 0.184163 Pm\n0.884656 0.389952 0.184163 Pm\n0.115344 0.610048 0.684163 Pm\n0.382857 0.127497 0.326420 Pm\n0.617143 0.872503 0.826420 Pm\n0.382857 0.372503 0.826420 Pm\n0.617143 0.627497 0.326420 Pm\n0.629433 0.134306 0.993791 Pm\n0.370567 0.865694 0.493791 Pm\n0.629433 0.365694 0.493791 Pm\n0.370567 0.634306 0.993791 Pm\n0.129284 0.135217 0.992598 Pm\n0.870716 0.864783 0.492598 Pm\n0.129284 0.364783 0.492598 Pm\n0.870716 0.635217 0.992598 Pm\n0.384664 0.110687 0.692704 Mg\n0.615336 0.889313 0.192704 Mg\n0.384664 0.389313 0.192704 Mg\n0.615336 0.610687 0.692704 Mg\n0.879389 0.125769 0.320121 Mg\n0.120611 0.874231 0.820121 Mg\n0.879389 0.374231 0.820121 Mg\n0.120611 0.625769 0.320121 Mg\n0.880481 0.011482 0.878744 S\n0.119519 0.988518 0.378744 S\n0.880481 0.488518 0.378744 S\n0.119519 0.511482 0.878744 S\n0.380290 0.029754 0.129279 S\n0.619710 0.970246 0.629279 S\n0.380290 0.470246 0.629279 S\n0.619710 0.529754 0.129279 S\n0.371240 0.023549 0.867401 S\n0.628760 0.976451 0.367401 S\n0.371240 0.476451 0.367401 S\n0.628760 0.523549 0.867401 S\n0.872483 0.044783 0.139474 S\n0.127517 0.955217 0.639474 S\n0.872483 0.455217 0.639474 S\n0.127517 0.544783 0.139474 S\n0.879510 0.210863 0.496995 S\n0.120490 0.789137 0.996995 S\n0.879510 0.289137 0.996995 S\n0.120490 0.710863 0.496995 S\n0.380539 0.211092 0.523269 S\n0.619461 0.788908 0.023269 S\n0.380539 0.288908 0.023269 S\n0.619461 0.711092 0.523269 S\n0.129531 0.233375 0.775171 S\n0.870469 0.766625 0.275171 S\n0.129531 0.266625 0.275171 S\n0.870469 0.733375 0.775171 S\n0.631519 0.230712 0.776870 S\n0.368481 0.769288 0.276870 S\n0.631519 0.269288 0.276870 S\n0.368481 0.730712 0.776870 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Pm",
"Mg",
"S"
],
"chemical_system": "Mg-Pm-S",
"density": 4.508748469429309,
"density_atomic": 0.04294651081898655,
"volume": 1303.9476067341548,
"volume_molar": 14.022421484675364,
"formula_full": "Pm16 Mg8 S32",
"formula_reduced": "Pm2MgS4",
"formula_anonymous": "AB2C4",
"energy": -340.66465153,
"energy_per_atom": -6.08329734875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.56865153,
"band_gap": 1.3694000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.012437,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.186000Z",
"spacegroup": 29
}
]
}