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"structure_string": "Y6 Ga4 Ni12\n1.0\n7.265011 -0.000000 -2.568570\n-3.632506 6.291685 -2.568570\n0.000000 0.000000 7.705709\nY Ga Ni\n6 4 12\ndirect\n0.708905 0.708906 0.000000 Y\n0.291095 -0.000000 0.291095 Y\n-0.000000 0.291095 0.291095 Y\n0.291095 0.291095 0.000000 Y\n0.708905 -0.000000 0.708905 Y\n-0.000000 0.708906 0.708905 Y\n-0.000000 -0.000000 0.500000 Ga\n-0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 -0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.664187 0.664188 0.328373 Ni\n0.671627 0.335813 0.335813 Ni\n0.335813 -0.000000 0.664187 Ni\n0.335813 0.664188 0.000000 Ni\n-0.000000 0.335813 0.664187 Ni\n0.335813 0.335813 0.671627 Ni\n0.664187 0.335813 -0.000000 Ni\n-0.000000 0.664188 0.335813 Ni\n0.664187 -0.000000 0.335813 Ni\n0.664187 0.328373 0.664187 Ni\n0.335813 0.671627 0.335813 Ni\n0.328373 0.664188 0.664187 Ni\n",
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"structure_string": "Li2 P4 W2 O14\n1.0\n8.478305 0.000000 0.000000\n-0.000000 4.601045 1.642042\n-0.000000 0.012538 7.074897\nLi P W O\n2 4 2 14\ndirect\n0.888223 0.185827 0.329343 Li\n0.388223 0.814173 0.670657 Li\n0.461622 0.806987 0.076161 P\n0.068176 0.591214 0.532964 P\n0.568176 0.408785 0.467036 P\n0.961622 0.193013 0.923839 P\n0.245821 0.215701 0.271778 W\n0.745821 0.784299 0.728223 W\n0.544120 0.875532 0.873319 O\n0.931849 0.921968 0.869834 O\n0.712734 0.208538 0.506455 O\n0.412258 0.241673 0.487537 O\n0.563069 0.607313 0.594279 O\n0.063069 0.392687 0.405721 O\n0.044120 0.124467 0.126681 O\n0.212734 0.791462 0.493546 O\n0.431849 0.078032 0.130166 O\n0.090085 0.392579 0.764752 O\n0.590085 0.607421 0.235248 O\n0.311193 0.631623 0.080477 O\n0.912258 0.758326 0.512463 O\n0.811193 0.368376 0.919523 O\n",
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{
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"structure_string": "Li6 Fe4 O12\n1.0\n4.923934 0.084689 0.005344\n-1.737807 4.574429 0.005377\n-0.009272 -0.013732 8.457751\nLi Fe O\n6 4 12\ndirect\n0.000018 0.250020 0.249991 Li\n0.000020 0.750023 0.749991 Li\n0.999915 0.750067 0.098944 Li\n0.000044 0.249962 0.598966 Li\n-0.000068 0.250059 0.901034 Li\n0.000065 0.749950 0.401053 Li\n0.500003 0.250014 0.417613 Fe\n0.500004 0.750020 0.582394 Fe\n0.499996 0.749971 0.917609 Fe\n0.499997 0.249976 0.082388 Fe\n0.726566 0.011987 0.435020 O\n0.726566 0.511941 0.935004 O\n0.726586 0.011954 0.064993 O\n0.726577 0.512003 0.564997 O\n0.273432 0.988049 0.564998 O\n0.270513 0.541275 0.749994 O\n0.729485 0.958718 0.750009 O\n0.729477 0.458718 0.250005 O\n0.270521 0.041275 0.249998 O\n0.273414 0.488036 0.435009 O\n0.273434 0.488003 0.064982 O\n0.273426 0.987987 0.935006 O\n",
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"structure_string": "W4 C6 N12\n1.0\n2.912992 0.000426 -10.327724\n4.371588 2.521936 -0.000001\n0.002297 -0.003982 30.982092\nW C N\n4 6 12\ndirect\n0.000121 0.999958 0.166724 W\n0.000121 0.999923 0.666724 W\n0.999876 0.000056 0.833293 W\n0.999876 0.000069 0.333293 W\n0.007039 0.664259 0.085700 C\n-0.000006 0.664353 0.750007 C\n0.992959 0.671299 0.414318 C\n0.007040 0.328702 0.585700 C\n0.992959 0.335744 0.914318 C\n-0.000005 0.335654 0.250008 C\n0.028180 0.662903 0.386321 N\n0.017093 0.337064 0.549314 N\n0.954918 0.354025 0.195244 N\n0.028180 0.308918 0.886321 N\n0.045074 0.308933 0.304772 N\n0.971814 0.691098 0.113696 N\n0.971814 0.337089 0.613696 N\n0.982906 0.662950 0.450705 N\n0.045074 0.645995 0.804772 N\n0.017092 0.645846 0.049314 N\n0.982907 0.354144 0.950705 N\n0.954917 0.691058 0.695244 N\n",
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{
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"structure_string": "Sr6 Fe4 Cl4 O8\n1.0\n5.419472 -0.000128 1.374225\n0.000116 5.591047 0.000064\n-0.057707 -0.000130 11.600454\nSr Fe Cl O\n6 4 4 8\ndirect\n0.499999 0.500000 0.000001 Sr\n-0.000000 0.000000 0.000001 Sr\n0.151417 0.000000 0.697150 Sr\n0.651417 0.500000 0.697150 Sr\n0.348583 0.500000 0.302849 Sr\n0.848582 -0.000000 0.302849 Sr\n0.430710 -0.000000 0.138617 Fe\n0.069289 0.500000 0.861381 Fe\n0.930711 0.500000 0.138618 Fe\n0.569288 -0.000001 0.861383 Fe\n0.703710 1.000000 0.592577 Cl\n0.203710 0.500000 0.592576 Cl\n0.296290 -0.000000 0.407422 Cl\n0.796290 0.500000 0.407423 Cl\n0.173744 0.249998 0.152527 O\n0.826257 0.249999 0.847473 O\n0.326254 0.749996 0.847472 O\n0.326254 0.250004 0.847472 O\n0.826257 0.750001 0.847473 O\n0.673744 0.250003 0.152527 O\n0.173744 0.750003 0.152527 O\n0.673745 0.749997 0.152527 O\n",
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"structure_string": "Li4 Ni4 Bi2 O12\n1.0\n5.332028 -0.009484 -0.005323\n-2.613236 4.647761 -0.005445\n0.000311 0.000843 9.937691\nLi Ni Bi O\n4 4 2 12\ndirect\n0.650190 0.151673 0.749958 Li\n0.848300 0.349837 0.250045 Li\n0.153487 0.652004 0.749985 Li\n0.348016 0.846489 0.250017 Li\n0.837553 0.162429 0.499998 Ni\n0.333810 0.666207 -0.000001 Ni\n0.662457 0.337563 -0.000002 Ni\n0.166174 0.833802 0.499998 Ni\n0.996889 0.003134 0.000006 Bi\n0.503113 0.496868 0.500004 Bi\n0.970162 0.343145 0.886780 O\n0.656866 0.029857 0.113219 O\n0.029877 0.657664 0.109296 O\n0.843723 0.470734 0.613235 O\n0.529247 0.156266 0.386765 O\n0.145798 0.132258 0.600793 O\n0.867713 0.854172 0.399207 O\n0.631404 0.644928 0.899198 O\n0.355102 0.368624 0.100800 O\n0.157093 0.529311 0.390691 O\n0.342346 0.970141 0.890703 O\n0.470671 0.842894 0.609310 O\n",
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"structure_string": "Ir4 Pb4 O14\n1.0\n6.366018 -0.000000 3.675422\n2.122006 6.001940 3.675422\n-0.000000 -0.000000 7.350845\nIr Pb O\n4 4 14\ndirect\n0.125000 0.625000 0.624999 Ir\n0.625000 0.125000 0.624999 Ir\n0.625001 0.625000 0.124999 Ir\n0.625001 0.625000 0.624999 Ir\n0.625000 0.125000 0.125000 Pb\n0.125000 0.625000 0.124999 Pb\n0.125000 0.125000 0.624999 Pb\n0.125000 0.125000 0.125000 Pb\n0.546337 0.953664 0.953662 O\n0.953664 0.546337 0.546335 O\n0.953664 0.546337 0.953662 O\n0.546337 0.953664 0.546335 O\n0.953664 0.953664 0.546335 O\n0.546337 0.546337 0.953662 O\n0.703664 0.296337 0.703663 O\n0.296337 0.703664 0.703662 O\n0.296337 0.703664 0.296336 O\n0.250000 0.250000 0.250000 O\n0.296337 0.296337 0.703663 O\n0.703664 0.703664 0.296336 O\n0.703664 0.296337 0.296336 O\n0.000000 0.000000 0.000000 O\n",
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"structure_string": "Tb2 In2 Ge4 O14\n1.0\n5.642382 0.028986 0.676397\n-1.541286 5.427867 0.676397\n-0.026013 -0.034612 9.843209\nTb In Ge O\n2 2 4 14\ndirect\n0.709269 0.290720 0.249993 Tb\n0.709281 0.290732 0.750008 Tb\n0.315490 0.684498 0.250008 In\n0.315503 0.684511 0.749992 In\n0.772441 0.772093 0.957769 Ge\n0.227908 0.227559 0.042231 Ge\n0.227904 0.227577 0.542233 Ge\n0.772423 0.772097 0.457768 Ge\n0.387472 0.057499 0.140958 O\n0.942502 0.612529 0.859043 O\n0.940445 0.059556 0.500000 O\n0.940442 0.059559 0.000000 O\n0.942471 0.612573 0.359000 O\n0.387428 0.057530 0.641000 O\n0.406590 0.384641 0.384551 O\n0.581448 0.898839 0.856837 O\n0.615360 0.593411 0.615449 O\n0.101160 0.418633 0.643121 O\n0.406581 0.384648 0.884553 O\n0.615352 0.593420 0.115448 O\n0.101162 0.418552 0.143164 O\n0.581367 0.898841 0.356880 O\n",
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"structure_string": "Na1 Dy3 Ti2 Sb2 O14\n1.0\n6.312309 0.002006 3.551793\n2.051147 5.969761 3.551793\n0.003888 0.002776 7.196117\nNa Dy Ti Sb O\n1 3 2 2 14\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Dy\n0.500000 0.000000 -0.000000 Dy\n0.000000 0.500000 -0.000000 Dy\n0.500000 0.500001 0.499999 Ti\n0.500000 0.500000 -0.000001 Ti\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000001 0.500000 Sb\n0.421209 0.825836 0.420094 O\n0.823547 0.436678 0.826142 O\n0.436677 0.823548 0.826142 O\n0.825836 0.421209 0.420094 O\n0.831821 0.831821 0.424878 O\n0.428600 0.428600 0.819162 O\n0.174165 0.578792 0.579905 O\n0.176453 0.563323 0.173857 O\n0.563323 0.176454 0.173857 O\n0.867534 0.867534 0.870448 O\n0.168179 0.168180 0.575121 O\n0.571401 0.571401 0.180837 O\n0.578792 0.174165 0.579905 O\n0.132467 0.132467 0.129550 O\n",
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"created_at": "2022-09-04T14:38:47.491116Z",
"updated_at": "2022-09-04T14:38:47.491142Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.601780 -0.008361 0.977961\n-0.005760 5.275444 0.023328\n-0.105185 0.026280 7.845097\nLi Mn B O\n2 4 4 12\ndirect\n0.046174 0.656071 0.257553 Li\n0.953736 0.344298 0.742675 Li\n0.194694 0.822783 0.559893 Mn\n0.350484 0.704193 0.918265 Mn\n0.650403 0.296169 0.083557 Mn\n0.804481 0.177591 0.437585 Mn\n0.152590 0.174749 0.094867 B\n0.321106 0.322593 0.419462 B\n0.678102 0.676198 0.581025 B\n0.848307 0.826440 0.904638 B\n0.860806 0.803614 0.471705 O\n0.692553 0.424355 0.612926 O\n0.488402 0.815733 0.667638 O\n0.334401 0.323373 0.005419 O\n0.666306 0.676613 0.993274 O\n0.168898 0.917541 0.104784 O\n0.308214 0.574356 0.385879 O\n0.138567 0.197008 0.529522 O\n0.044504 0.695314 0.811232 O\n0.957120 0.307205 0.188542 O\n0.509000 0.180328 0.333202 O\n0.831158 0.083469 0.896362 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.350511035292622,
"density_atomic": 0.09467412117244772,
"volume": 232.376067794992,
"volume_molar": 6.360915406894294,
"formula_full": "Li2 Mn4 B4 O12",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 3.390803695402299,
"spacegroup": 2
}
]
}