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{
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{
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"structure_string": "Li4 Ni2 C4 O12\n1.0\n5.099380 -0.001468 0.001677\n-2.507786 5.464775 0.012254\n-0.002523 -0.018636 7.848949\nLi Ni C O\n4 2 4 12\ndirect\n0.691409 0.315479 0.057543 Li\n0.815031 0.193154 0.557555 Li\n0.191361 0.815458 0.442203 Li\n0.315004 0.693096 0.942235 Li\n0.503207 0.504317 0.499884 Ni\n0.003208 0.004306 -0.000116 Ni\n0.277568 0.126737 0.735135 C\n0.228857 0.381869 0.235133 C\n0.777561 0.626731 0.764625 C\n0.728824 0.881865 0.264621 C\n0.907641 0.655105 0.910132 O\n0.598733 0.853477 0.410128 O\n0.896149 0.598283 0.624518 O\n0.519628 0.615909 0.753311 O\n0.486796 0.392706 0.246448 O\n0.019629 0.115907 0.746455 O\n0.098785 0.353506 0.089622 O\n0.407656 0.155119 0.589626 O\n0.396154 0.098290 0.875243 O\n0.610241 0.910312 0.124513 O\n0.110249 0.410296 0.375238 O\n0.986772 0.892710 0.253303 O\n",
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"structure_string": "Li4 V4 F14\n1.0\n5.299817 0.036181 0.119089\n0.967528 6.788836 -0.007169\n2.617109 2.399392 7.909272\nLi V F\n4 4 14\ndirect\n0.142213 0.433091 0.261901 Li\n0.594868 0.256163 0.336075 Li\n0.405134 0.743837 0.663924 Li\n0.857788 0.566909 0.738099 Li\n0.295386 -0.003361 0.180113 V\n0.778697 0.771892 0.300437 V\n0.221304 0.228108 0.699563 V\n0.704615 0.003360 0.819887 V\n0.307303 0.094710 0.928058 F\n0.105336 0.943432 0.724621 F\n0.230046 0.506261 0.718033 F\n0.778640 0.673867 0.534819 F\n0.605915 0.135856 0.602882 F\n0.394086 0.864144 0.397118 F\n0.692698 0.905290 0.071942 F\n0.769955 0.493739 0.281967 F\n0.894665 0.056568 0.275378 F\n0.825747 0.277127 0.804040 F\n0.174254 0.722874 0.195959 F\n0.408146 0.261378 0.167827 F\n0.221361 0.326134 0.465181 F\n0.591855 0.738622 0.832173 F\n",
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"structure_string": "Nb6 Cl16\n1.0\n3.396649 -5.883168 0.000000\n3.396649 5.883168 0.000000\n0.000000 0.000000 12.282825\nNb Cl\n6 16\ndirect\n0.527895 0.055791 0.746319 Nb\n0.944209 0.472105 0.746319 Nb\n0.527895 0.472105 0.746319 Nb\n0.472105 0.944209 0.253682 Nb\n0.472105 0.527895 0.253682 Nb\n0.055791 0.527895 0.253682 Nb\n0.167863 0.832137 0.118677 Cl\n0.832137 0.664274 0.881324 Cl\n0.832137 0.167863 0.881324 Cl\n0.335727 0.167863 0.881324 Cl\n0.835834 0.671668 0.364327 Cl\n0.328332 0.164166 0.364327 Cl\n0.835834 0.164166 0.364327 Cl\n0.671668 0.835834 0.635673 Cl\n0.164166 0.835834 0.635673 Cl\n0.664274 0.832137 0.118677 Cl\n0.666667 0.333333 0.142824 Cl\n0.333333 0.666667 0.857176 Cl\n0.333333 0.666667 0.404646 Cl\n0.666667 0.333333 0.595354 Cl\n0.164166 0.328332 0.635673 Cl\n0.167863 0.335727 0.118677 Cl\n",
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"structure_string": "Li4 Si4 Ni2 O12\n1.0\n0.000000 5.325648 0.076025\n4.658578 0.000000 0.000000\n0.000000 -0.482039 -9.529310\nLi Si Ni O\n4 4 2 12\ndirect\n0.670892 0.195773 0.325496 Li\n0.839155 0.708085 0.482123 Li\n0.160845 0.208085 0.517877 Li\n0.329109 0.695774 0.674505 Li\n0.134837 0.218817 0.175475 Si\n0.309889 0.715464 0.343271 Si\n0.690111 0.215464 0.656729 Si\n0.865163 0.718817 0.824526 Si\n0.618464 0.619835 0.110943 Ni\n0.381536 0.119835 0.889057 Ni\n0.850244 0.368548 0.793596 O\n0.728127 0.857794 0.674091 O\n0.394663 0.278845 0.680976 O\n0.802091 0.301388 0.509921 O\n0.197909 0.801388 0.490079 O\n0.329464 0.323290 0.058434 O\n0.271873 0.357794 0.325910 O\n0.149757 0.868549 0.206405 O\n0.843370 0.307862 0.161923 O\n0.156630 0.807862 0.838077 O\n0.605338 0.778846 0.319024 O\n0.670536 0.823290 0.941566 O\n",
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"structure_string": "V4 Si4 O14\n1.0\n0.000004 4.593387 4.593387\n4.593386 0.000006 4.593386\n4.593387 4.593388 0.000005\nV Si O\n4 4 14\ndirect\n0.000001 -0.000001 -0.000000 V\n0.500000 0.000002 0.999999 V\n-0.000001 0.500000 1.000000 V\n0.000001 0.000001 0.500001 V\n0.500001 0.500000 0.000000 Si\n0.500001 -0.000001 0.500000 Si\n-0.000000 0.500000 0.500001 Si\n0.500001 0.500000 0.500000 Si\n0.827875 0.422125 0.827875 O\n0.422125 0.422124 0.827876 O\n0.422126 0.827875 0.422126 O\n0.827875 0.827874 0.422126 O\n0.172125 0.577875 0.577876 O\n0.827876 0.422124 0.422126 O\n0.577875 0.172125 0.577875 O\n0.577876 0.577875 0.172125 O\n0.172126 0.577875 0.172126 O\n0.422125 0.827874 0.827876 O\n0.577875 0.172125 0.172126 O\n0.125000 0.124999 0.125000 O\n0.172125 0.172125 0.577876 O\n0.875001 0.875000 0.875001 O\n",
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"created_at": "2022-09-04T14:38:18.225876Z",
"updated_at": "2022-09-04T14:38:18.225885Z",
"structure_string": "Nb6 Br16\n1.0\n6.875342 -0.006956 11.823066\n3.182436 6.094462 11.823066\n-0.011493 -0.006956 13.676808\nNb Br\n6 16\ndirect\n0.550567 0.145504 0.550567 Nb\n0.145505 0.550565 0.550566 Nb\n0.854496 0.449433 0.449435 Nb\n0.449435 0.854495 0.449434 Nb\n0.449435 0.449433 0.854496 Nb\n0.550567 0.550565 0.145505 Nb\n0.627709 0.118238 0.118239 Br\n0.372293 0.881760 0.881762 Br\n0.881762 0.881760 0.372292 Br\n0.881762 0.372290 0.881762 Br\n0.706139 0.706137 0.205713 Br\n0.635564 0.635562 0.635564 Br\n0.794288 0.293861 0.293863 Br\n0.293863 0.293861 0.794288 Br\n0.293863 0.794287 0.293862 Br\n0.118239 0.627708 0.118239 Br\n0.118239 0.118238 0.627709 Br\n0.214678 0.214678 0.214678 Br\n0.785323 0.785321 0.785323 Br\n0.364437 0.364436 0.364437 Br\n0.205714 0.706137 0.706138 Br\n0.706139 0.205712 0.706139 Br\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Nb",
"Br"
],
"chemical_system": "Br-Nb",
"density": 5.306371990336568,
"density_atomic": 0.03829320476463326,
"volume": 574.5144637337512,
"volume_molar": 15.72639531482075,
"formula_full": "Nb6 Br16",
"formula_reduced": "Nb3Br8",
"formula_anonymous": "A3B8",
"energy_above_hull": 1.649996458181818,
"spacegroup": 166
}
]
}