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{
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"spacegroup": 123
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{
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"structure_string": "Mn4 Tl8 H8 O4 F20\n1.0\n6.400129 -0.130537 0.000009\n-2.673783 12.570702 0.000070\n0.000012 0.000050 8.506299\nMn Tl H O F\n4 8 8 4 20\ndirect\n0.000058 0.499932 0.500200 Mn\n0.999839 0.999934 0.999795 Mn\n0.000397 0.000056 0.499905 Mn\n0.000063 0.500066 0.000258 Mn\n0.889299 0.246136 0.750033 Tl\n0.889206 0.746020 0.749926 Tl\n0.110524 0.253831 0.249938 Tl\n0.110602 0.753947 0.250023 Tl\n0.492671 0.445296 0.750044 Tl\n0.492586 0.945263 0.749902 Tl\n0.507263 0.054689 0.249900 Tl\n0.507342 0.554726 0.250060 Tl\n0.368837 0.184916 0.843268 H\n0.368914 0.685000 0.843267 H\n0.630913 0.314983 0.343237 H\n0.631022 0.815107 0.343214 H\n0.369021 0.185059 0.656666 H\n0.368914 0.684944 0.656658 H\n0.630904 0.315047 0.156706 H\n0.630824 0.814952 0.156675 H\n0.443127 0.222840 0.750009 O\n0.443070 0.722818 0.749957 O\n0.556692 0.277169 0.249959 O\n0.556740 0.777194 0.250006 O\n0.003246 0.002251 0.249833 F\n0.003371 0.502250 0.250467 F\n0.996653 0.497727 0.750453 F\n0.996647 0.997752 0.749847 F\n0.188428 0.405880 0.000575 F\n0.188082 0.905673 0.000232 F\n0.812041 0.094196 0.500404 F\n0.811758 0.594132 0.500519 F\n0.811287 0.094001 0.999333 F\n0.811652 0.594233 0.999685 F\n0.188514 0.405777 0.499618 F\n0.188893 0.905852 0.499521 F\n0.241343 0.120212 0.002457 F\n0.241528 0.620271 0.002855 F\n0.758600 0.379747 0.502769 F\n0.758861 0.879956 0.502648 F\n0.241654 0.120360 0.497244 F\n0.241431 0.620160 0.497396 F\n0.758656 0.379869 0.997483 F\n0.758527 0.879774 0.997054 F\n",
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{
"id": "mp-1112669",
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"structure_string": "Cs2 Li1 Tb1 Cl6\n1.0\n0.000000 5.323155 5.323155\n5.323155 0.000000 5.323155\n5.323155 5.323155 0.000000\nCs Li Tb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tb\n0.750059 0.249941 0.249941 Cl\n0.249941 0.249941 0.750059 Cl\n0.249941 0.750059 0.750059 Cl\n0.249941 0.750059 0.249941 Cl\n0.750059 0.249941 0.750059 Cl\n0.750059 0.750059 0.249941 Cl\n",
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{
"id": "mp-766637",
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"structure_string": "Li10 Fe12 B12 O36\n1.0\n7.831098 -4.556002 -0.016917\n0.001820 -9.059981 -0.016917\n-2.444920 4.250011 -10.219078\nLi Fe B O\n10 12 12 36\ndirect\n0.005446 0.992196 0.834281 Li\n0.133522 0.148948 0.586119 Li\n0.146890 0.174924 0.331042 Li\n0.340461 0.329013 0.839482 Li\n0.316359 0.312056 0.105625 Li\n0.492196 0.505446 0.334281 Li\n0.674924 0.646890 0.831042 Li\n0.648948 0.633522 0.086119 Li\n0.812056 0.816359 0.605625 Li\n0.829013 0.840461 0.339482 Li\n0.021084 0.340592 0.874181 Fe\n0.168107 0.482516 0.613451 Fe\n0.170022 0.841631 0.362193 Fe\n0.341631 0.670022 0.862193 Fe\n0.303971 0.978293 0.115119 Fe\n0.478293 0.803971 0.615119 Fe\n0.508402 0.166670 0.368923 Fe\n0.666670 0.008402 0.868923 Fe\n0.673332 0.307400 0.121778 Fe\n0.807400 0.173332 0.621778 Fe\n0.840592 0.521084 0.374181 Fe\n0.982516 0.668107 0.113451 Fe\n0.002152 0.683340 0.867148 B\n0.144013 0.831069 0.624594 B\n0.183340 0.502152 0.367148 B\n0.349620 0.013488 0.878228 B\n0.331069 0.644013 0.124594 B\n0.486852 0.142650 0.623780 B\n0.513488 0.849620 0.378228 B\n0.685559 0.340861 0.873789 B\n0.642650 0.986852 0.123780 B\n0.831030 0.488882 0.628278 B\n0.840862 0.185559 0.373788 B\n0.988882 0.331030 0.128278 B\n0.020124 0.106583 0.390653 O\n0.168585 0.576520 0.839314 O\n0.076520 0.668585 0.339314 O\n0.267043 0.941088 0.906621 O\n0.112012 0.425609 0.404149 O\n0.280377 0.191897 0.890646 O\n0.077162 0.164181 0.145897 O\n0.216708 0.905513 0.586135 O\n0.057778 0.400982 0.082795 O\n0.248681 0.670529 0.659241 O\n0.170529 0.748681 0.159241 O\n0.318518 0.234935 0.640244 O\n0.356286 0.411754 0.355872 O\n0.510397 0.902593 0.840240 O\n0.402593 0.010397 0.340240 O\n0.441088 0.767043 0.406621 O\n0.609187 0.257541 0.901883 O\n0.606583 0.520124 0.890653 O\n0.419213 0.470527 0.133177 O\n0.405513 0.716708 0.086135 O\n0.552498 0.194197 0.559270 O\n0.600673 0.990633 0.675511 O\n0.490633 0.100673 0.175511 O\n0.664181 0.577162 0.645897 O\n0.691897 0.780377 0.390646 O\n0.841250 0.238090 0.833371 O\n0.738090 0.341250 0.333371 O\n0.925609 0.612012 0.904150 O\n0.757541 0.109187 0.401883 O\n0.911754 0.856286 0.855872 O\n0.734935 0.818518 0.140244 O\n0.900982 0.557778 0.582795 O\n0.694197 0.052498 0.059270 O\n0.934943 0.322532 0.658398 O\n0.822532 0.434943 0.158398 O\n0.970527 0.919213 0.633177 O\n",
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{
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{
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"created_at": "2022-09-04T14:39:38.567773Z",
"structure_string": "K8 V8 F32\n1.0\n7.748286 0.000000 0.000000\n0.000000 7.905281 0.000000\n0.000000 0.000000 12.617795\nK V F\n8 8 32\ndirect\n0.250000 0.624223 0.515685 K\n0.750000 0.375777 0.484315 K\n0.750000 0.124223 0.984315 K\n0.250000 0.875777 0.015685 K\n0.250000 0.125227 0.527860 K\n0.750000 0.874773 0.472140 K\n0.750000 0.625227 0.972140 K\n0.250000 0.374773 0.027860 K\n0.500545 0.625431 0.248546 V\n0.000545 0.374569 0.751454 V\n0.499455 0.125431 0.251454 V\n0.999455 0.874569 0.748546 V\n0.499455 0.374569 0.751454 V\n0.999455 0.625431 0.248546 V\n0.500545 0.874569 0.748546 V\n0.000545 0.125431 0.251454 V\n0.450359 0.375501 0.248390 F\n0.950359 0.624499 0.751610 F\n0.549641 0.875501 0.251610 F\n0.049641 0.124499 0.748390 F\n0.549641 0.624499 0.751610 F\n0.049641 0.375501 0.248390 F\n0.450359 0.124499 0.748390 F\n0.950359 0.875501 0.251610 F\n0.250000 0.421783 0.783682 F\n0.750000 0.578217 0.216318 F\n0.750000 0.921783 0.716318 F\n0.250000 0.078217 0.283682 F\n0.750000 0.327717 0.719788 F\n0.250000 0.672283 0.280212 F\n0.250000 0.827717 0.780212 F\n0.750000 0.172283 0.219788 F\n0.045068 0.117268 0.101336 F\n0.545068 0.882732 0.898664 F\n0.954932 0.617268 0.398664 F\n0.454932 0.382732 0.601336 F\n0.954932 0.882732 0.898664 F\n0.454932 0.117268 0.101336 F\n0.045068 0.382732 0.601336 F\n0.545068 0.617268 0.398664 F\n0.957072 0.133013 0.401837 F\n0.457072 0.866987 0.598163 F\n0.042928 0.633013 0.098163 F\n0.542928 0.366987 0.901837 F\n0.042928 0.866987 0.598163 F\n0.542928 0.133013 0.401837 F\n0.957072 0.366987 0.901837 F\n0.457072 0.633013 0.098163 F\n",
"nsites": 48,
"nelements": 3,
"elements": [
"K",
"V",
"F"
],
"chemical_system": "F-K-V",
"density": 2.8538303840320327,
"density_atomic": 0.0621061796920852,
"volume": 772.869950107672,
"volume_molar": 9.696524226505371,
"formula_full": "K8 V8 F32",
"formula_reduced": "KVF4",
"formula_anonymous": "ABC4",
"energy": -297.74314391,
"energy_per_atom": -6.202982164791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.35914391,
"band_gap": 1.9296,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9988752,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.819000Z",
"spacegroup": 62
}
]
}