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{
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{
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"structure_string": "Li4 Cu4 S4\n1.0\n4.927142 0.000000 0.000000\n0.000000 5.080250 0.000000\n0.000000 0.000000 8.271639\nLi Cu S\n4 4 4\ndirect\n0.248699 0.514322 0.132850 Li\n0.748699 0.014322 0.367150 Li\n0.248699 0.985678 0.632850 Li\n0.748699 0.485678 0.867150 Li\n0.998382 0.999907 0.999846 Cu\n0.498382 0.000093 0.000154 Cu\n0.998382 0.500093 0.499846 Cu\n0.498382 0.499907 0.500154 Cu\n0.748518 0.716586 0.133123 S\n0.248518 0.216586 0.366878 S\n0.748518 0.783414 0.633123 S\n0.248518 0.283414 0.866878 S\n",
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{
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"structure_string": "Ge4 S4\n1.0\n3.689719 -0.000000 0.000000\n0.000000 4.378765 0.000000\n0.000000 0.000000 10.715452\nGe S\n4 4\ndirect\n0.250000 0.365176 0.875639 Ge\n0.750000 0.634823 0.124361 Ge\n0.750000 0.865175 0.624361 Ge\n0.250000 0.134823 0.375639 Ge\n0.250000 0.495241 0.651057 S\n0.750000 0.504758 0.348942 S\n0.750000 -0.004758 0.848942 S\n0.250000 0.004758 0.151057 S\n",
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{
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"structure_string": "Li16 Tb4 F32\n1.0\n5.735732 0.000000 -0.000000\n0.000000 9.866378 0.000000\n0.000000 0.000000 9.846700\nTb Li F\n4 16 32\ndirect\n0.863929 0.365408 0.750000 Tb\n0.636070 0.865408 0.750000 Tb\n0.136071 0.634592 0.250000 Tb\n0.363929 0.134592 0.250000 Tb\n0.632833 0.397049 0.419980 Li\n0.132833 0.102951 0.580020 Li\n0.867167 0.897049 0.080020 Li\n0.367167 0.602951 0.919980 Li\n0.367167 0.602951 0.580020 Li\n0.867167 0.897049 0.419980 Li\n0.119382 0.369548 0.058909 Li\n0.632833 0.397049 0.080020 Li\n0.119382 0.369548 0.441091 Li\n0.619381 0.130452 0.558909 Li\n0.380618 0.869548 0.058909 Li\n0.880618 0.630452 0.941091 Li\n0.880618 0.630452 0.558909 Li\n0.380618 0.869548 0.441091 Li\n0.619381 0.130452 0.941091 Li\n0.132833 0.102951 0.919980 Li\n0.863297 0.266441 0.528402 F\n0.136703 0.733559 0.028402 F\n0.636702 0.766441 0.971598 F\n0.636702 0.766441 0.528402 F\n0.136703 0.733559 0.471598 F\n0.863297 0.266441 0.971598 F\n0.886654 0.691291 0.750000 F\n0.113346 0.308709 0.250000 F\n0.613345 0.191291 0.750000 F\n0.386654 0.808709 0.250000 F\n0.627569 0.301766 0.250000 F\n0.127569 0.198235 0.750000 F\n0.363297 0.233559 0.471598 F\n0.363297 0.233559 0.028402 F\n0.613215 0.019525 0.386582 F\n0.366641 0.511877 0.110499 F\n0.886784 0.519525 0.113418 F\n0.386785 0.980475 0.886582 F\n0.386785 0.980475 0.613418 F\n0.886784 0.519525 0.386582 F\n0.113215 0.480475 0.886582 F\n0.613215 0.019525 0.113418 F\n0.133358 0.011877 0.389501 F\n0.633358 0.488123 0.610499 F\n0.872430 0.801766 0.250000 F\n0.866641 0.988123 0.889501 F\n0.866641 0.988123 0.610499 F\n0.366641 0.511877 0.389501 F\n0.633358 0.488123 0.889501 F\n0.133358 0.011877 0.110499 F\n0.113215 0.480475 0.613418 F\n0.372431 0.698235 0.750000 F\n",
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{
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"created_at": "2022-09-04T14:35:56.552594Z",
"updated_at": "2022-09-04T14:35:56.552615Z",
"structure_string": "K4 N4 O4 F8\n1.0\n6.302075 0.000000 0.000000\n0.000000 6.890843 0.000000\n0.000000 0.000000 7.227023\nK N O F\n4 4 4 8\ndirect\n0.750001 0.885230 0.617170 K\n0.750001 0.385230 0.882829 K\n0.250000 0.614770 0.117171 K\n0.250000 0.114770 0.382829 K\n0.250000 0.019857 0.795351 N\n0.750001 0.980143 0.204648 N\n0.250000 0.519857 0.704648 N\n0.750001 0.480143 0.295352 N\n0.250000 0.050671 0.949431 O\n0.750001 0.949329 0.050569 O\n0.750001 0.449329 0.449431 O\n0.250000 0.550671 0.550568 O\n0.481253 0.672085 0.812030 F\n0.981254 0.327914 0.187970 F\n0.018747 0.672085 0.812030 F\n0.981254 0.827914 0.312030 F\n0.481253 0.172086 0.687970 F\n0.518747 0.827914 0.312030 F\n0.018747 0.172086 0.687970 F\n0.518747 0.327914 0.187970 F\n",
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{
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"structure_string": "K8 Se4 O16\n1.0\n5.964567 -0.000000 0.000000\n-0.000000 7.634883 0.000000\n0.000000 0.000000 10.422801\nK Se O\n8 4 16\ndirect\n0.750000 0.161920 0.918042 K\n0.250000 0.838079 0.081958 K\n0.750000 0.661920 0.581958 K\n0.250000 0.338079 0.418042 K\n0.750000 -0.004287 0.295349 K\n0.250000 0.004287 0.704651 K\n0.750000 0.495712 0.204651 K\n0.250000 0.504287 0.795349 K\n0.750000 0.222295 0.580375 Se\n0.750000 0.722295 0.919625 Se\n0.250000 0.277705 0.080375 Se\n0.250000 0.777705 0.419625 Se\n0.021082 0.206698 0.157418 O\n0.521082 0.793302 0.842582 O\n0.250000 0.495583 0.073308 O\n0.021082 0.706698 0.342582 O\n0.521082 0.293302 0.657418 O\n0.478918 0.206698 0.157418 O\n0.978918 0.793302 0.842582 O\n0.750000 0.311283 0.432851 O\n0.250000 0.688717 0.567149 O\n0.750000 0.811283 0.067149 O\n0.250000 0.188717 0.932851 O\n0.750000 0.004417 0.573308 O\n0.250000 0.995583 0.426692 O\n0.750000 0.504416 0.926692 O\n0.978918 0.293302 0.657418 O\n0.478918 0.706698 0.342582 O\n",
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"structure_string": "Tb4 Si4\n1.0\n3.856337 -0.000000 0.000000\n-0.000000 5.727966 0.000000\n0.000000 0.000000 7.967884\nTb Si\n4 4\ndirect\n0.750001 0.614448 0.320782 Tb\n0.250000 0.114448 0.179218 Tb\n0.750001 0.885553 0.820782 Tb\n0.250000 0.385553 0.679217 Tb\n0.750001 0.369827 0.961636 Si\n0.750001 0.130173 0.461636 Si\n0.250000 0.869828 0.538363 Si\n0.250000 0.630173 0.038364 Si\n",
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"structure_string": "Li8 Mn4 F16\n1.0\n2.941253 0.000000 0.000000\n-0.000000 9.234757 0.000000\n0.000000 0.000000 10.129333\nLi Mn F\n8 4 16\ndirect\n0.749999 0.079773 0.391880 Li\n0.749999 0.059665 0.880630 Li\n0.250000 0.440335 0.380630 Li\n0.250000 0.420227 0.891880 Li\n0.749999 0.579773 0.108119 Li\n0.749999 0.559665 0.619370 Li\n0.250000 0.940336 0.119370 Li\n0.250000 0.920228 0.608119 Li\n0.250000 0.747846 0.345112 Mn\n0.749999 0.752154 0.845112 Mn\n0.250000 0.247846 0.154888 Mn\n0.749999 0.252154 0.654888 Mn\n0.749999 0.876726 0.456475 F\n0.749999 0.803039 0.188819 F\n0.250000 0.696962 0.688818 F\n0.250000 0.623274 0.956475 F\n0.749999 0.600486 0.435260 F\n0.250000 0.553407 0.222290 F\n0.749999 0.446593 0.777710 F\n0.749999 0.100486 0.064740 F\n0.749999 0.376726 0.043525 F\n0.749999 0.303038 0.311181 F\n0.250000 0.196962 0.811181 F\n0.250000 0.123274 0.543525 F\n0.250000 0.899515 0.935259 F\n0.250000 0.053407 0.277710 F\n0.250000 0.399515 0.564740 F\n0.749999 0.946594 0.722290 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.4960682976756225,
"density_atomic": 0.1017698952268047,
"volume": 275.1304787884385,
"volume_molar": 5.917408823679182,
"formula_full": "Li8 Mn4 F16",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.4230440530541869,
"spacegroup": 62
}
]
}