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{
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{
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{
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"structure_string": "Mg12 Zn2 Co2\n1.0\n4.817376 0.000000 0.000000\n0.000000 6.074827 0.000000\n0.000000 0.000000 10.432294\nMg Zn Co\n12 2 2\ndirect\n0.000000 0.265138 0.092328 Mg\n0.000000 0.734862 0.092328 Mg\n0.000000 0.500000 0.834000 Mg\n0.500000 0.243255 0.912418 Mg\n0.500000 0.756745 0.912418 Mg\n0.500000 0.500000 0.665625 Mg\n0.000000 0.765138 0.592328 Mg\n0.000000 0.234862 0.592328 Mg\n0.000000 0.000000 0.334000 Mg\n0.500000 0.743255 0.412418 Mg\n0.500000 0.256745 0.412418 Mg\n0.500000 0.000000 0.165625 Mg\n0.000000 0.500000 0.324896 Zn\n0.000000 0.000000 0.824896 Zn\n0.500000 0.500000 0.165987 Co\n0.500000 0.000000 0.665987 Co\n",
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{
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"structure_string": "K1 Fe1 P1\n1.0\n0.000000 3.199578 3.199578\n3.199578 0.000000 3.199578\n3.199578 3.199578 0.000000\nK Fe P\n1 1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.750000 0.750000 Fe\n0.500000 0.500000 0.500000 P\n",
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{
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{
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{
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"id": "mp-680539",
"created_at": "2022-09-04T14:40:11.641484Z",
"structure_string": "K22 In12 Bi18\n1.0\n12.286482 0.000000 0.000000\n3.226188 13.177382 0.000000\n6.128470 1.768143 12.412730\nK In Bi\n22 12 18\ndirect\n0.450789 0.254465 0.709388 K\n0.549211 0.745535 0.290612 K\n0.700572 0.691607 0.513912 K\n0.203405 0.456045 0.193490 K\n0.796595 0.543955 0.806510 K\n0.939160 0.011359 0.381545 K\n0.940857 0.284758 0.220876 K\n0.957700 0.256343 0.714070 K\n0.609926 0.990203 0.072362 K\n0.390074 0.009797 0.927638 K\n0.593873 0.978594 0.591047 K\n0.299428 0.308393 0.486088 K\n0.375959 0.546840 0.809366 K\n0.410163 0.718946 0.070556 K\n0.060840 0.988641 0.618455 K\n0.624041 0.453160 0.190634 K\n0.059143 0.715242 0.779124 K\n0.406127 0.021406 0.408953 K\n0.000000 0.500000 0.000000 K\n0.589837 0.281054 0.929444 K\n0.042300 0.743657 0.285930 K\n0.000000 0.000000 0.000000 K\n0.707311 0.144741 0.204902 In\n0.122128 0.242655 0.888193 In\n0.292689 0.855259 0.795098 In\n0.628198 0.447382 0.459993 In\n0.208589 0.785570 0.452555 In\n0.791411 0.214430 0.547445 In\n0.066199 0.550644 0.537831 In\n0.263923 0.152785 0.206919 In\n0.736077 0.847215 0.793081 In\n0.371802 0.552618 0.540007 In\n0.877872 0.757345 0.111807 In\n0.933801 0.449356 0.462169 In\n0.634989 0.229512 0.419917 Bi\n0.154593 0.721584 0.000657 Bi\n0.456430 0.252588 0.214105 Bi\n0.273480 0.927500 0.237829 Bi\n0.693063 0.410392 0.654694 Bi\n0.266343 0.283704 0.997666 Bi\n0.306937 0.589608 0.345306 Bi\n0.365011 0.770488 0.580083 Bi\n0.066670 0.229100 0.424977 Bi\n0.156725 0.449262 0.720942 Bi\n0.726520 0.072500 0.762171 Bi\n0.843275 0.550738 0.279058 Bi\n0.933330 0.770900 0.575023 Bi\n0.758065 0.917974 0.272887 Bi\n0.543570 0.747412 0.785895 Bi\n0.241935 0.082026 0.727113 Bi\n0.845407 0.278416 0.999343 Bi\n0.733657 0.716296 0.002334 Bi\n",
"nsites": 52,
"nelements": 3,
"elements": [
"K",
"In",
"Bi"
],
"chemical_system": "Bi-In-K",
"density": 4.957346414961774,
"density_atomic": 0.025874939928745174,
"volume": 2009.6665013792665,
"volume_molar": 23.27402798454361,
"formula_full": "K22 In12 Bi18",
"formula_reduced": "K11(In2Bi3)3",
"formula_anonymous": "A6B9C11",
"energy": -144.67025927,
"energy_per_atom": -2.7821203705769233,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.67025927,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00054,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.940000Z",
"spacegroup": 2
}
]
}