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{
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{
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"structure_string": "K2 Mo24 S28\n1.0\n4.639776 -8.036328 0.000000\n4.639776 8.036328 0.000000\n0.000000 0.000000 16.482434\nK Mo S\n2 24 28\ndirect\n0.666667 0.333333 0.750000 K\n0.333333 0.666667 0.250000 K\n0.668813 0.503175 0.316069 Mo\n0.653463 0.158159 0.458142 Mo\n0.496825 0.165638 0.316069 Mo\n0.346537 0.504696 0.958142 Mo\n0.158159 0.653463 0.958142 Mo\n0.346537 0.841841 0.541858 Mo\n0.504696 0.346537 0.458142 Mo\n0.841841 0.495304 0.458142 Mo\n0.668813 0.165638 0.183931 Mo\n0.834362 0.331187 0.316069 Mo\n0.495304 0.841841 0.958142 Mo\n0.331187 0.496825 0.683931 Mo\n0.495304 0.653463 0.541858 Mo\n0.504696 0.158159 0.041858 Mo\n0.834362 0.503175 0.183931 Mo\n0.158159 0.504696 0.541858 Mo\n0.503175 0.834362 0.683931 Mo\n0.331187 0.834362 0.816069 Mo\n0.653463 0.495304 0.041858 Mo\n0.841841 0.346537 0.041858 Mo\n0.165638 0.496825 0.816069 Mo\n0.496825 0.331187 0.183931 Mo\n0.165638 0.668813 0.683931 Mo\n0.503175 0.668813 0.816069 Mo\n0.339298 0.362155 0.818700 S\n0.362155 0.339298 0.318700 S\n0.957587 0.309402 0.442615 S\n0.362155 0.022857 0.181300 S\n0.637845 0.977143 0.818700 S\n0.351815 0.042413 0.442615 S\n0.637845 0.660702 0.681300 S\n0.690598 0.648185 0.442615 S\n0.666667 0.333333 0.568138 S\n0.351815 0.309402 0.057385 S\n0.339298 0.977143 0.681300 S\n0.957587 0.648185 0.057385 S\n0.648185 0.690598 0.942615 S\n0.977143 0.637845 0.318700 S\n0.660702 0.637845 0.181300 S\n0.690598 0.042413 0.057385 S\n0.333333 0.666667 0.431862 S\n0.666667 0.333333 0.931862 S\n0.022857 0.660702 0.818700 S\n0.977143 0.339298 0.181300 S\n0.042413 0.690598 0.557385 S\n0.042413 0.351815 0.942615 S\n0.309402 0.957587 0.942615 S\n0.333333 0.666667 0.068138 S\n0.022857 0.362155 0.681300 S\n0.309402 0.351815 0.557385 S\n0.660702 0.022857 0.318700 S\n0.648185 0.957587 0.557385 S\n",
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{
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"structure_string": "Ba8 Si46\n1.0\n10.404287 0.000000 0.000000\n0.000000 10.404287 0.000000\n0.000000 0.000000 10.404287\nBa Si\n8 46\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.500000 0.000000 Ba\n0.000000 0.250000 0.500000 Ba\n0.500000 0.000000 0.750000 Ba\n0.500000 0.000000 0.250000 Ba\n0.750000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.750000 0.500000 Ba\n0.185061 0.814939 0.185061 Si\n0.814939 0.185061 0.185061 Si\n0.193567 0.500000 0.620727 Si\n0.500000 0.379273 0.806433 Si\n0.379273 0.193567 0.500000 Si\n0.685061 0.314939 0.314939 Si\n0.000000 0.693567 0.879273 Si\n0.806433 0.500000 0.620727 Si\n0.185061 0.185061 0.814939 Si\n0.693567 0.879273 0.000000 Si\n0.806433 0.500000 0.379273 Si\n0.000000 0.306433 0.120727 Si\n0.000000 0.500000 0.250000 Si\n0.693567 0.120727 0.000000 Si\n0.685061 0.685061 0.314939 Si\n0.500000 0.620727 0.193567 Si\n0.306433 0.879273 0.000000 Si\n0.120727 0.000000 0.306433 Si\n0.306433 0.120727 0.000000 Si\n0.814939 0.814939 0.814939 Si\n0.314939 0.685061 0.314939 Si\n0.185061 0.814939 0.814939 Si\n0.685061 0.314939 0.685061 Si\n0.314939 0.314939 0.314939 Si\n0.500000 0.620727 0.806433 Si\n0.879273 0.000000 0.306433 Si\n0.000000 0.693567 0.120727 Si\n0.814939 0.814939 0.185061 Si\n0.879273 0.000000 0.693567 Si\n0.500000 0.750000 0.000000 Si\n0.685061 0.685061 0.685061 Si\n0.314939 0.314939 0.685061 Si\n0.620727 0.193567 0.500000 Si\n0.250000 0.000000 0.500000 Si\n0.620727 0.806433 0.500000 Si\n0.379273 0.806433 0.500000 Si\n0.193567 0.500000 0.379273 Si\n0.814939 0.185061 0.814939 Si\n0.000000 0.306433 0.879273 Si\n0.120727 0.000000 0.693567 Si\n0.000000 0.500000 0.750000 Si\n0.314939 0.685061 0.685061 Si\n0.500000 0.379273 0.193567 Si\n0.750000 0.000000 0.500000 Si\n0.500000 0.250000 0.000000 Si\n0.185061 0.185061 0.185061 Si\n",
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{
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{
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"structure_string": "Li9 Ni9 B9 O27\n1.0\n3.125229 0.000000 0.000000\n0.171625 14.082346 0.000000\n0.122965 7.026875 12.207486\nLi Ni B O\n9 9 9 27\ndirect\n0.493993 0.098254 0.126261 Li\n0.512522 0.107798 0.435502 Li\n0.446839 0.455708 0.108290 Li\n0.479564 0.128212 0.772360 Li\n0.546315 0.435741 0.455806 Li\n0.494407 0.441442 0.753604 Li\n0.521009 0.773616 0.098333 Li\n0.523769 0.804617 0.442316 Li\n0.489267 0.752603 0.805588 Li\n0.939629 0.250171 0.201615 Ni\n0.999456 0.200226 0.548260 Ni\n0.003802 0.212922 0.904383 Ni\n0.049177 0.547875 0.250351 Ni\n0.046097 0.581180 0.537316 Ni\n0.951568 0.535993 0.882592 Ni\n0.032363 0.881462 0.213317 Ni\n0.003704 0.882275 0.580548 Ni\n0.968208 0.904613 0.882237 Ni\n0.988269 0.004578 0.335643 B\n0.000805 0.333054 0.333175 B\n0.998216 0.335586 0.658950 B\n0.004608 0.658602 0.005336 B\n0.465092 0.330915 0.992447 B\n0.545965 0.675566 0.331869 B\n0.012401 0.665802 0.667516 B\n0.993839 0.999707 0.000044 B\n0.485269 0.991518 0.676493 B\n0.991613 0.029385 0.080220 O\n0.021610 0.008277 0.432067 O\n0.895408 0.099372 0.237109 O\n0.438110 0.316017 0.096642 O\n0.500823 0.095439 0.586756 O\n0.003608 0.220586 0.396911 O\n0.937384 0.381557 0.221903 O\n0.955032 0.079339 0.890721 O\n0.963264 0.558827 0.008857 O\n0.922146 0.236137 0.662934 O\n0.061510 0.396554 0.380986 O\n0.109922 0.662075 0.099685 O\n0.031586 0.337475 0.756120 O\n0.036402 0.431970 0.559255 O\n0.502954 0.241392 0.977282 O\n0.547746 0.585915 0.317207 O\n0.548598 0.660716 0.436642 O\n0.454766 0.435694 0.902722 O\n0.035642 0.890369 0.029284 O\n0.537555 0.780116 0.241858 O\n0.946231 0.561462 0.684128 O\n0.044535 0.682241 0.756132 O\n0.045362 0.753553 0.561655 O\n0.039566 0.905412 0.338049 O\n0.947402 0.755705 0.907233 O\n0.494067 0.901450 0.661737 O\n0.465187 0.977400 0.780836 O\n",
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"structure_string": "Li12 Mn6 F36\n1.0\n8.467843 0.000000 0.000000\n4.058427 7.441460 0.000000\n0.736925 0.554298 10.085997\nLi Mn F\n12 6 36\ndirect\n0.474303 0.854872 0.456010 Li\n0.376070 0.687006 0.963661 Li\n0.333620 0.622627 0.530408 Li\n0.992228 0.715137 0.769106 Li\n0.984395 0.294010 0.229491 Li\n0.813214 0.194787 0.745983 Li\n0.639834 0.328900 0.036080 Li\n0.111401 0.543058 0.049949 Li\n0.546778 0.128456 0.552545 Li\n0.047522 0.354433 0.565084 Li\n0.725597 0.992350 0.273681 Li\n0.356902 0.048604 0.060770 Li\n0.664972 0.667239 0.707144 Mn\n0.004076 0.994680 0.496962 Mn\n0.663754 0.665660 0.206472 Mn\n0.997372 0.000813 0.000187 Mn\n0.336324 0.332746 0.797084 Mn\n0.331903 0.334961 0.295768 Mn\n0.927107 0.933750 0.661114 F\n0.925994 0.925408 0.155987 F\n0.584923 0.888593 0.609872 F\n0.760690 0.739889 0.829471 F\n0.586055 0.884905 0.113329 F\n0.729344 0.764766 0.333591 F\n0.233138 0.915369 0.553509 F\n0.886189 0.584496 0.617096 F\n0.451378 0.751277 0.801816 F\n0.230417 0.914510 0.055822 F\n0.889446 0.575048 0.122777 F\n0.447146 0.749031 0.298629 F\n0.565612 0.608241 0.572362 F\n0.080344 0.768248 0.938492 F\n0.741187 0.443519 0.791961 F\n0.582772 0.576220 0.076945 F\n0.089183 0.768576 0.443905 F\n0.751120 0.449171 0.299661 F\n0.246067 0.553556 0.699439 F\n0.922636 0.219324 0.567861 F\n0.407994 0.426775 0.929951 F\n0.251056 0.547474 0.199340 F\n0.921350 0.222226 0.068585 F\n0.417703 0.403961 0.427863 F\n0.557820 0.250296 0.705069 F\n0.115754 0.424252 0.884222 F\n0.768875 0.097759 0.937042 F\n0.551051 0.242963 0.198817 F\n0.116916 0.405281 0.387041 F\n0.773878 0.066213 0.437809 F\n0.267921 0.245869 0.663783 F\n0.413801 0.121551 0.892876 F\n0.235543 0.261560 0.165051 F\n0.426369 0.108546 0.386974 F\n0.059269 0.075644 0.841798 F\n0.066269 0.078900 0.341248 F\n",
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"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.865837859707831,
"density_atomic": 0.08496576583396515,
"volume": 635.5500885559422,
"volume_molar": 7.087726098730276,
"formula_full": "Li12 Mn6 F36",
"formula_reduced": "Li2MnF6",
"formula_anonymous": "AB2C6",
"energy": -300.13503544,
"energy_per_atom": -5.558056211851852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.49503544,
"band_gap": 2.084,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0005095,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.820000Z",
"spacegroup": 1
}
]
}