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{
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{
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"structure_string": "Sn2 B2\n1.0\n1.847830 -3.200535 0.000000\n1.847830 3.200535 0.000000\n0.000000 0.000000 6.364891\nSn B\n2 2\ndirect\n0.666667 0.333333 0.865704 Sn\n0.333333 0.666667 0.365704 Sn\n0.666667 0.333333 0.509296 B\n0.333333 0.666667 0.009296 B\n",
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{
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{
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"structure_string": "Tl4 O2\n1.0\n13.214454 -1.812205 0.000000\n13.214454 1.812205 0.000000\n12.965931 0.000000 3.128978\nTl O\n4 2\ndirect\n0.288257 0.288257 0.288257 Tl\n0.711743 0.711743 0.711743 Tl\n0.878478 0.878478 0.878478 Tl\n0.121522 0.121522 0.121522 Tl\n0.583242 0.583242 0.583242 O\n0.416758 0.416758 0.416758 O\n",
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{
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"structure_string": "Na4 Sn8 Cl20\n1.0\n8.639932 0.000000 0.000000\n0.000000 8.829674 0.000000\n0.000000 0.000000 12.174295\nNa Sn Cl\n4 8 20\ndirect\n0.000000 0.251523 0.500000 Na\n0.500000 0.248477 0.000000 Na\n0.000000 0.748477 0.500000 Na\n0.500000 0.751523 0.000000 Na\n0.945526 0.000000 0.833345 Sn\n0.053865 0.500000 0.173346 Sn\n0.553865 0.000000 0.326654 Sn\n0.946135 0.500000 0.826654 Sn\n0.446135 0.000000 0.673346 Sn\n0.554474 0.500000 0.333345 Sn\n0.054474 0.000000 0.166655 Sn\n0.445526 0.500000 0.666655 Sn\n0.161196 0.500000 0.603443 Cl\n0.500000 0.702530 0.500000 Cl\n0.000000 0.797470 0.000000 Cl\n0.500000 0.297470 0.500000 Cl\n0.000000 0.202530 0.000000 Cl\n0.838804 0.500000 0.396557 Cl\n0.338804 0.000000 0.103443 Cl\n0.165120 0.720535 0.293156 Cl\n0.834880 0.279465 0.706844 Cl\n0.334880 0.220535 0.793156 Cl\n0.165120 0.279465 0.293156 Cl\n0.665120 0.220535 0.206844 Cl\n0.834880 0.720535 0.706844 Cl\n0.665120 0.779465 0.206844 Cl\n0.685155 0.500000 0.933670 Cl\n0.334880 0.779465 0.793156 Cl\n0.814845 0.000000 0.433670 Cl\n0.314845 0.500000 0.066330 Cl\n0.185155 0.000000 0.566330 Cl\n0.661196 0.000000 0.896557 Cl\n",
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{
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{
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"id": "mp-772438",
"created_at": "2022-09-04T14:48:02.092401Z",
"structure_string": "Li8 Co8 P8 O32\n1.0\n10.700560 0.000000 0.000000\n0.000000 5.706775 0.000000\n0.000000 0.292865 9.906380\nLi Co P O\n8 8 8 32\ndirect\n0.855985 0.873482 0.883502 Li\n0.644015 0.873482 0.383502 Li\n0.339325 0.612239 0.640726 Li\n0.160675 0.612239 0.140726 Li\n0.839325 0.387761 0.859274 Li\n0.660675 0.387761 0.359274 Li\n0.355985 0.126518 0.616498 Li\n0.144015 0.126518 0.116498 Li\n0.098513 0.883255 0.734723 Co\n0.401487 0.883255 0.234723 Co\n0.627814 0.651069 0.992748 Co\n0.872186 0.651069 0.492748 Co\n0.127814 0.348931 0.507252 Co\n0.372186 0.348931 0.007252 Co\n0.598513 0.116745 0.765277 Co\n0.901487 0.116745 0.265277 Co\n0.358638 0.872505 0.909331 P\n0.141362 0.872505 0.409331 P\n0.606077 0.623561 0.662362 P\n0.893923 0.623561 0.162362 P\n0.106077 0.376439 0.837638 P\n0.393923 0.376439 0.337638 P\n0.858638 0.127495 0.590669 P\n0.641362 0.127495 0.090669 P\n0.212233 0.913120 0.543249 O\n0.936676 0.900815 0.622326 O\n0.287767 0.913120 0.043249 O\n0.563324 0.900815 0.122326 O\n0.272869 0.833676 0.788353 O\n0.524285 0.850142 0.651166 O\n0.227131 0.833676 0.288353 O\n0.975715 0.850142 0.151166 O\n0.443506 0.653586 0.924892 O\n0.691543 0.632861 0.791001 O\n0.056494 0.653586 0.424892 O\n0.687337 0.611812 0.531458 O\n0.017811 0.593460 0.829093 O\n0.808457 0.632861 0.291001 O\n0.812663 0.611812 0.031458 O\n0.482189 0.593460 0.329093 O\n0.517811 0.406540 0.670907 O\n0.187337 0.388188 0.968542 O\n0.191543 0.367139 0.708999 O\n0.982189 0.406540 0.170907 O\n0.312663 0.388188 0.468542 O\n0.943506 0.346414 0.575108 O\n0.308457 0.367139 0.208999 O\n0.556494 0.346414 0.075108 O\n0.024285 0.149858 0.848834 O\n0.772869 0.166324 0.711647 O\n0.475715 0.149858 0.348834 O\n0.727131 0.166324 0.211647 O\n0.436676 0.099185 0.877674 O\n0.712233 0.086880 0.956751 O\n0.063324 0.099185 0.377674 O\n0.787767 0.086880 0.456751 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.5321237730715005,
"density_atomic": 0.09257117736469873,
"volume": 604.9399132019157,
"volume_molar": 6.5054166225787835,
"formula_full": "Li8 Co8 P8 O32",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -404.73046618,
"energy_per_atom": -7.227329753214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.64246618,
"band_gap": 2.8127000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.000025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.565000Z",
"spacegroup": 14
},
{
"id": "mp-1228059",
"created_at": "2022-09-04T14:48:02.176193Z",
"structure_string": "Ba3 Sr1 Mg2 Si4 O14\n1.0\n5.888806 5.796764 0.000000\n-5.888806 5.796764 0.000000\n0.000000 0.046375 5.416568\nBa Sr Mg Si O\n3 1 2 4 14\ndirect\n0.166486 0.834346 0.490102 Ba\n0.662603 0.662603 0.511767 Ba\n0.834346 0.166486 0.490102 Ba\n0.331648 0.331648 0.509014 Sr\n0.499227 0.002330 0.997081 Mg\n0.002330 0.499227 0.997081 Mg\n0.143771 0.143771 0.949742 Si\n0.361249 0.631012 0.048339 Si\n0.864066 0.864066 0.955413 Si\n0.631012 0.361249 0.048339 Si\n0.494810 0.494810 0.154545 O\n0.003734 0.003734 0.862663 O\n0.150703 0.150703 0.250003 O\n0.358803 0.629421 0.748002 O\n0.860502 0.860502 0.254831 O\n0.629421 0.358803 0.748002 O\n0.311030 0.086195 0.809994 O\n0.192620 0.572328 0.187931 O\n0.695420 0.922856 0.822385 O\n0.803713 0.421648 0.172175 O\n0.572328 0.192620 0.187931 O\n0.922856 0.695420 0.822385 O\n0.421648 0.803713 0.172175 O\n0.086195 0.311030 0.809994 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Mg",
"Si",
"O"
],
"chemical_system": "Ba-Mg-O-Si-Sr",
"density": 3.971931690541277,
"density_atomic": 0.06489992270683127,
"volume": 369.80013224998487,
"volume_molar": 9.279118539483434,
"formula_full": "Ba3 Sr1 Mg2 Si4 O14",
"formula_reduced": "Ba3SrMg2(Si2O7)2",
"formula_anonymous": "AB2C3D4E14",
"energy": -182.57127959,
"energy_per_atom": -7.607136649583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.95327959,
"band_gap": 4.4968,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003482,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.198000Z",
"spacegroup": 8
}
]
}