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{
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{
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{
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{
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{
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{
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"structure_string": "Ti3 S6\n1.0\n1.710265 -2.962266 0.000000\n1.710265 2.962266 0.000000\n0.000000 0.000000 20.182872\nTi S\n3 6\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.854439 Ti\n0.000000 0.000000 0.145561 Ti\n0.333333 0.666667 0.570195 S\n0.333333 0.666667 0.924432 S\n0.333333 0.666667 0.215751 S\n0.666667 0.333333 0.784249 S\n0.666667 0.333333 0.075568 S\n0.666667 0.333333 0.429805 S\n",
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{
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"structure_string": "Co2 P8 O24\n1.0\n3.962712 6.401850 0.000000\n-3.962712 6.401850 0.000000\n0.000000 4.578715 8.992891\nCo P O\n2 8 24\ndirect\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.755273 0.262677 0.484983 P\n0.737323 0.244727 0.015017 P\n0.689324 0.665785 0.812072 P\n0.262677 0.755273 0.984983 P\n0.244727 0.737323 0.515017 P\n0.334215 0.310676 0.687928 P\n0.665785 0.689324 0.312072 P\n0.310676 0.334215 0.187928 P\n0.678610 0.455220 0.348249 O\n0.203759 0.338515 0.345979 O\n0.796241 0.661485 0.654021 O\n0.816525 0.334260 0.575596 O\n0.334260 0.816525 0.075596 O\n0.455220 0.678610 0.848249 O\n0.312174 0.165072 0.141549 O\n0.208345 0.550454 0.078472 O\n0.550454 0.208345 0.578472 O\n0.085435 0.906504 0.915288 O\n0.321390 0.544780 0.651751 O\n0.338515 0.203759 0.845979 O\n0.834928 0.687826 0.358451 O\n0.093496 0.914565 0.584712 O\n0.906504 0.085435 0.415288 O\n0.665740 0.183475 0.924404 O\n0.661485 0.796241 0.154021 O\n0.183475 0.665740 0.424404 O\n0.914565 0.093496 0.084712 O\n0.449546 0.791655 0.421528 O\n0.791655 0.449546 0.921528 O\n0.687826 0.834928 0.858451 O\n0.544780 0.321390 0.151751 O\n0.165072 0.312174 0.641549 O\n",
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{
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{
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"structure_string": "Li8 Fe4 P4 C4 O28\n1.0\n6.488797 0.000000 0.000000\n0.000000 8.320421 0.000000\n0.000000 0.838677 10.133303\nLi Fe P C O\n8 4 4 4 28\ndirect\n0.753753 0.903466 0.618495 Li\n0.746247 0.903466 0.118495 Li\n0.965675 0.725317 0.874390 Li\n0.534325 0.725317 0.374390 Li\n0.465675 0.274683 0.625610 Li\n0.034325 0.274683 0.125610 Li\n0.253753 0.096534 0.881505 Li\n0.246247 0.096534 0.381505 Li\n0.242182 0.670135 0.600127 Fe\n0.257818 0.670135 0.100127 Fe\n0.742182 0.329865 0.899873 Fe\n0.757818 0.329865 0.399873 Fe\n0.745118 0.579644 0.639275 P\n0.754882 0.579644 0.139275 P\n0.245118 0.420356 0.860725 P\n0.254882 0.420356 0.360725 P\n0.255447 0.960092 0.648993 C\n0.244553 0.960092 0.148993 C\n0.755447 0.039908 0.851007 C\n0.744553 0.039908 0.351007 C\n0.259788 0.923087 0.525848 O\n0.780003 0.897813 0.816241 O\n0.240212 0.923087 0.025848 O\n0.226248 0.837700 0.736738 O\n0.719997 0.897813 0.316241 O\n0.273752 0.837700 0.236738 O\n0.936509 0.681884 0.596439 O\n0.562959 0.695629 0.598230 O\n0.937041 0.695629 0.098230 O\n0.563491 0.681884 0.096439 O\n0.222507 0.579918 0.927083 O\n0.757632 0.538833 0.791461 O\n0.277493 0.579918 0.427083 O\n0.742368 0.538833 0.291461 O\n0.257632 0.461167 0.708539 O\n0.722507 0.420082 0.572917 O\n0.242368 0.461167 0.208539 O\n0.777493 0.420082 0.072917 O\n0.436509 0.318116 0.903561 O\n0.062959 0.304371 0.901770 O\n0.437041 0.304371 0.401770 O\n0.063491 0.318116 0.403561 O\n0.726248 0.162300 0.763262 O\n0.280003 0.102187 0.683759 O\n0.773752 0.162300 0.263262 O\n0.759788 0.076913 0.974152 O\n0.219997 0.102187 0.183759 O\n0.740212 0.076913 0.474152 O\n",
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{
"id": "mp-1182873",
"created_at": "2022-09-04T14:41:03.047443Z",
"structure_string": "Al8 P16\n1.0\n-3.616283 4.311690 6.943387\n3.616283 -4.311690 6.943387\n3.616283 4.311690 -6.943387\nAl P\n8 16\ndirect\n0.504831 0.585318 0.331291 Al\n0.995169 0.326460 0.080487 Al\n0.745973 0.914682 0.419513 Al\n0.754027 0.173540 0.168709 Al\n0.495169 0.414682 0.668709 Al\n0.004831 0.673540 0.919513 Al\n0.254027 0.085318 0.580487 Al\n0.245973 0.826460 0.831291 Al\n0.500000 0.500000 0.000000 P\n0.000000 0.000000 0.000000 P\n0.500000 0.000000 0.500000 P\n0.000000 0.500000 0.500000 P\n0.250000 0.614762 0.364762 P\n0.750000 0.885238 0.135238 P\n0.750000 0.385238 0.635238 P\n0.250000 0.114762 0.864762 P\n0.817692 0.750000 0.567692 P\n0.682308 0.250000 0.932308 P\n0.182308 0.250000 0.432308 P\n0.317692 0.750000 0.067692 P\n0.516494 0.266494 0.250000 P\n0.983506 0.233506 0.750000 P\n0.483506 0.733506 0.750000 P\n0.016494 0.766494 0.250000 P\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Al",
"P"
],
"chemical_system": "Al-P",
"density": 2.727981980106281,
"density_atomic": 0.05542043624539727,
"volume": 433.0532494138068,
"volume_molar": 10.866281768938885,
"formula_full": "Al8 P16",
"formula_reduced": "AlP2",
"formula_anonymous": "AB2",
"energy": -115.83401234,
"energy_per_atom": -4.826417180833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.83401234,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.62e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.547000Z",
"spacegroup": 73
},
{
"id": "mp-755633",
"created_at": "2022-09-04T14:46:03.652046Z",
"structure_string": "K10 Se6\n1.0\n-6.520340 6.520340 3.095272\n6.520340 -6.520340 3.095272\n6.520340 6.520340 -3.095272\nK Se\n10 6\ndirect\n0.089467 0.215554 0.305021 K\n0.274948 0.408614 0.683562 K\n0.784446 0.089467 0.873913 K\n0.408614 0.725052 0.133667 K\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.591386 0.274948 0.866333 K\n0.215554 0.910533 0.126087 K\n0.725052 0.591386 0.316438 K\n0.910533 0.784446 0.694979 K\n0.656000 0.847158 0.503158 Se\n0.847158 0.344000 0.191159 Se\n0.152842 0.656000 0.808841 Se\n0.344000 0.152842 0.496842 Se\n0.702668 0.702668 0.000000 Se\n0.297332 0.297332 0.000000 Se\n",
"nsites": 16,
"nelements": 2,
"elements": [
"K",
"Se"
],
"chemical_system": "K-Se",
"density": 2.727952835555706,
"density_atomic": 0.03039629756916874,
"volume": 526.3798975382106,
"volume_molar": 19.81208647630926,
"formula_full": "K10 Se6",
"formula_reduced": "K5Se3",
"formula_anonymous": "A3B5",
"energy": -51.34984582,
"energy_per_atom": -3.20936536375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.51784582,
"band_gap": 0.4279,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022903,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.009000Z",
"spacegroup": 87
}
]
}