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{
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{
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"structure_string": "Li4 Zr3 O8\n1.0\n3.073317 -4.519208 0.000000\n3.073317 4.519208 0.000000\n0.000000 0.000000 6.216060\nLi Zr O\n4 3 8\ndirect\n0.500000 0.000000 0.755434 Li\n0.000000 0.500000 0.244566 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.722706 Zr\n0.500000 0.000000 0.277294 Zr\n0.736318 0.780895 0.232251 O\n0.219105 0.263682 0.767749 O\n0.767319 0.232681 0.500000 O\n0.241009 0.758991 0.000000 O\n0.758991 0.241009 0.000000 O\n0.232681 0.767319 0.500000 O\n0.780895 0.736318 0.767749 O\n0.263682 0.219105 0.232251 O\n",
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{
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{
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"structure_string": "Zn1 Ga2 S4\n1.0\n5.242565 0.000000 0.000000\n0.000000 5.242565 0.000000\n0.000000 0.000000 5.455545\nZn Ga S\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.737829 0.737829 0.245159 S\n0.262171 0.262171 0.245159 S\n0.262171 0.737829 0.754841 S\n0.737829 0.262171 0.754841 S\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -97.79616214,
"band_gap": 1.0128000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 21.9989063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.022000Z",
"spacegroup": 74
},
{
"id": "mp-935737",
"created_at": "2022-09-04T14:39:45.554980Z",
"structure_string": "Li6 Cr4 P10 O36\n1.0\n9.358017 0.000000 0.000000\n-1.099760 10.386005 0.000000\n-0.209624 -0.323524 6.391499\nLi Cr P O\n6 4 10 36\ndirect\n0.866516 0.008452 0.065989 Li\n0.133484 0.991548 0.934011 Li\n0.336169 0.876130 0.790197 Li\n0.402441 0.454667 0.734857 Li\n0.597559 0.545333 0.265143 Li\n0.663831 0.123870 0.209803 Li\n0.951503 0.323945 0.775309 Cr\n0.589940 0.769553 0.647179 Cr\n0.410060 0.230447 0.352821 Cr\n0.048497 0.676055 0.224691 Cr\n0.645528 0.272485 0.589897 P\n0.173657 0.181628 0.586559 P\n0.895749 0.828414 0.724293 P\n0.602283 0.774634 0.982296 P\n0.800377 0.480274 0.044130 P\n0.397717 0.225366 0.017704 P\n0.104251 0.171586 0.275707 P\n0.199623 0.519726 0.955870 P\n0.354472 0.727515 0.410103 P\n0.826343 0.818372 0.413441 P\n0.907519 0.897372 0.565728 O\n0.692416 0.583999 0.944555 O\n0.096694 0.334436 0.916863 O\n0.314099 0.027491 0.983209 O\n0.685901 0.972509 0.016791 O\n0.903306 0.665564 0.083137 O\n0.307584 0.416001 0.055445 O\n0.146613 0.683771 0.056640 O\n0.525597 0.710472 0.101570 O\n0.746561 0.393387 0.173374 O\n0.480621 0.220997 0.170345 O\n0.041925 0.985216 0.181291 O\n0.248274 0.195499 0.258145 O\n0.807083 0.995495 0.314787 O\n0.039689 0.371332 0.235124 O\n0.928670 0.666780 0.363168 O\n0.417036 0.935530 0.360472 O\n0.418339 0.533883 0.346400 O\n0.600400 0.266665 0.424980 O\n0.474403 0.289528 0.898430 O\n0.698813 0.714041 0.454186 O\n0.092481 0.102628 0.434272 O\n0.207998 0.711574 0.364476 O\n0.301187 0.285959 0.545814 O\n0.792002 0.288426 0.635524 O\n0.399600 0.733335 0.575020 O\n0.581661 0.466117 0.653600 O\n0.582964 0.064470 0.639528 O\n0.071330 0.333220 0.636832 O\n0.960311 0.628668 0.764876 O\n0.192917 0.004505 0.685213 O\n0.751726 0.804501 0.741855 O\n0.958075 0.014784 0.818709 O\n0.519379 0.779003 0.829655 O\n0.253439 0.606613 0.826626 O\n0.853387 0.316229 0.943360 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.034886193229503,
"density_atomic": 0.09014734584193056,
"volume": 621.20519996444,
"volume_molar": 6.680330633981794,
"formula_full": "Li6 Cr4 P10 O36",
"formula_reduced": "Li3Cr2P5O18",
"formula_anonymous": "A2B3C5D18",
"energy": -249.67594703,
"energy_per_atom": -4.4584990541071425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.94794703,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.3765712,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.085000Z",
"spacegroup": 2
}
]
}