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"structure_string": "Ho4 Sn6 Pb6 S24\n1.0\n3.926752 0.000000 0.000000\n0.000000 11.606761 0.000000\n0.000000 0.000000 20.335538\nHo Sn Pb S\n4 6 6 24\ndirect\n0.000000 0.866919 0.106694 Ho\n0.000000 0.366919 0.893306 Ho\n0.000000 0.551467 0.411869 Ho\n0.000000 0.051467 0.588131 Ho\n0.500000 0.674899 0.909842 Sn\n0.500000 0.692437 0.249463 Sn\n0.500000 0.203354 0.428684 Sn\n0.500000 0.192438 0.750537 Sn\n0.500000 0.703354 0.571316 Sn\n0.500000 0.174899 0.090158 Sn\n0.000000 0.424488 0.620919 Pb\n0.000000 0.924488 0.379081 Pb\n0.000000 0.787388 0.738126 Pb\n0.000000 0.989386 0.916036 Pb\n0.000000 0.287388 0.261874 Pb\n0.000000 0.489386 0.083965 Pb\n0.500000 0.978480 0.032817 S\n0.000000 0.255443 0.497559 S\n0.000000 0.345903 0.757158 S\n0.500000 0.357573 0.159587 S\n0.000000 0.547341 0.262587 S\n0.000000 0.091064 0.160793 S\n0.500000 0.597290 0.676607 S\n0.500000 0.511147 0.508968 S\n0.000000 0.845903 0.242842 S\n0.500000 0.011147 0.491032 S\n0.500000 0.714222 0.373978 S\n0.500000 0.214222 0.626022 S\n0.000000 0.755443 0.502441 S\n0.000000 0.756944 0.982466 S\n0.500000 0.857573 0.840413 S\n0.000000 0.256944 0.017534 S\n0.500000 0.700759 0.123697 S\n0.000000 0.591064 0.839207 S\n0.500000 0.478480 0.967184 S\n0.500000 0.392697 0.363059 S\n0.500000 0.097290 0.323393 S\n0.500000 0.892697 0.636941 S\n0.500000 0.200759 0.876303 S\n0.000000 0.047341 0.737413 S\n",
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{
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{
"id": "jvasp-86286",
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"updated_at": "2022-09-04T14:35:49.144344Z",
"structure_string": "Ho2 Si2 Ru4 C2\n1.0\n3.784122 0.000000 -0.000000\n-1.892061 5.584228 -0.000000\n0.000000 -0.000000 7.133756\nHo Si Ru C\n2 2 4 2\ndirect\n0.953220 0.906442 0.250000 Ho\n0.046779 0.093560 0.750000 Ho\n0.231256 0.462511 0.250000 Si\n0.768744 0.537490 0.750000 Si\n0.663509 0.327018 0.444130 Ru\n0.336491 0.672982 0.944130 Ru\n0.336491 0.672982 0.555870 Ru\n0.663509 0.327018 0.055870 Ru\n0.500000 -0.000000 0.500000 C\n0.500000 -0.000000 0.000000 C\n",
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{
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"created_at": "2022-09-04T14:36:19.717451Z",
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"structure_string": "Ho2 Si2 Ru4 C2\n1.0\n3.784169 0.000000 -0.000000\n-1.892084 5.584174 -0.000000\n-0.000000 0.000000 7.133654\nHo Si Ru C\n2 2 4 2\ndirect\n0.953216 0.906430 0.250000 Ho\n0.046785 0.093571 0.750000 Ho\n0.231254 0.462506 0.250000 Si\n0.768747 0.537494 0.750000 Si\n0.663508 0.327014 0.444126 Ru\n0.336493 0.672985 0.944125 Ru\n0.336493 0.672985 0.555874 Ru\n0.663508 0.327014 0.055874 Ru\n0.500000 -0.000000 0.500000 C\n0.500000 -0.000000 0.000000 C\n",
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"structure_string": "Ho2 Si2 Os4 C2\n1.0\n5.915881 -0.007880 0.000000\n-4.657969 3.647058 0.000000\n-0.000000 0.000000 7.116080\nHo Si Os C\n2 2 4 2\ndirect\n0.547339 0.452661 0.250000 Ho\n0.452661 0.547340 0.750000 Ho\n0.268955 0.731046 0.250000 Si\n0.731045 0.268955 0.750000 Si\n0.835335 0.164665 0.056960 Os\n0.164665 0.835336 0.943040 Os\n0.164665 0.835336 0.556960 Os\n0.835335 0.164665 0.443040 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"structure_string": "Ho6 Se8 O24 F2\n1.0\n10.361663 -0.000000 -0.000000\n-5.180831 8.973463 -0.000000\n0.000000 0.000000 6.743179\nHo Se O F\n6 8 24 2\ndirect\n0.076539 0.538270 0.203856 Ho\n0.461730 0.923460 0.203856 Ho\n0.538270 0.076539 0.703856 Ho\n0.923460 0.461730 0.703856 Ho\n0.461730 0.538270 0.203856 Ho\n0.538270 0.461730 0.703856 Ho\n0.153186 0.306372 0.435648 Se\n0.666667 0.333333 0.262255 Se\n0.693627 0.846813 0.435648 Se\n0.153186 0.846813 0.435648 Se\n0.333333 0.666667 0.762256 Se\n0.846814 0.153186 0.935648 Se\n0.306372 0.153186 0.935648 Se\n0.846813 0.693627 0.935648 Se\n0.580395 0.160791 0.380254 O\n0.583517 0.664137 0.507643 O\n0.416483 0.080621 0.007643 O\n0.080621 0.664137 0.507643 O\n0.919379 0.583517 0.007643 O\n0.181802 0.363605 0.190987 O\n0.160791 0.580395 0.880254 O\n0.080621 0.416483 0.507643 O\n0.818197 0.181802 0.690987 O\n0.583517 0.919379 0.507643 O\n0.818197 0.636395 0.690987 O\n0.664137 0.080621 0.007643 O\n0.419604 0.580395 0.880254 O\n0.363605 0.181802 0.690987 O\n0.416483 0.335862 0.007643 O\n0.839209 0.419604 0.380254 O\n0.664137 0.583517 0.007643 O\n0.181802 0.818197 0.190987 O\n0.636395 0.818197 0.190987 O\n0.335862 0.919379 0.507643 O\n0.419604 0.839209 0.880254 O\n0.919379 0.335862 0.007643 O\n0.335862 0.416483 0.507643 O\n0.580395 0.419604 0.380254 O\n0.666667 0.333333 0.754623 F\n0.333333 0.666667 0.254623 F\n",
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"structure_string": "Ho4 Se4 O12 F4\n1.0\n0.000000 6.602497 0.030501\n6.866468 0.000000 0.000000\n0.000000 -1.104126 -7.070181\nHo Se O F\n4 4 12 4\ndirect\n0.137752 0.140663 0.823854 Ho\n0.862248 0.859337 0.176146 Ho\n0.862247 0.640664 0.676146 Ho\n0.137753 0.359337 0.323854 Ho\n0.643750 0.383298 0.208626 Se\n0.356250 0.616703 0.791374 Se\n0.356251 0.883298 0.291374 Se\n0.643749 0.116702 0.708626 Se\n0.824868 0.535200 0.352383 O\n0.824868 0.964800 0.852383 O\n0.175132 0.035200 0.147617 O\n0.823049 0.304348 0.716695 O\n0.514535 0.811921 0.136886 O\n0.514534 0.688080 0.636886 O\n0.485465 0.311921 0.363114 O\n0.823049 0.195652 0.216695 O\n0.175132 0.464800 0.647617 O\n0.485465 0.188079 0.863114 O\n0.176951 0.695652 0.283305 O\n0.176951 0.804348 0.783305 O\n0.169203 0.110583 0.523331 F\n0.830797 0.610583 0.976669 F\n0.169203 0.389417 0.023331 F\n0.830797 0.889417 0.476669 F\n",
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{
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"created_at": "2022-09-04T14:37:31.588421Z",
"updated_at": "2022-09-04T14:37:31.588439Z",
"structure_string": "Ho4 Ni2 B8 O20\n1.0\n0.000000 4.589043 -0.026664\n7.255706 0.000000 0.000000\n0.000000 -0.153633 -9.297882\nHo Ni B O\n4 2 8 20\ndirect\n0.001862 0.391918 0.166906 Ho\n0.998138 0.891918 0.333093 Ho\n0.001862 0.108082 0.666906 Ho\n0.998138 0.608083 0.833093 Ho\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.525951 0.899998 0.839670 B\n0.474050 0.399998 0.660329 B\n0.525950 0.600003 0.339671 B\n0.474050 0.100003 0.160329 B\n0.455627 0.728845 0.078937 B\n0.455627 0.771156 0.578937 B\n0.544373 0.271156 0.921062 B\n0.544373 0.228845 0.421062 B\n0.649969 0.835527 0.699507 O\n0.779413 0.389596 0.955109 O\n0.220587 0.889597 0.544890 O\n0.220587 0.610404 0.044890 O\n0.779413 0.110404 0.455109 O\n0.649968 0.664474 0.199507 O\n0.350031 0.164474 0.300492 O\n0.350032 0.335527 0.800492 O\n0.630056 0.731419 0.449416 O\n0.683372 0.082988 0.869673 O\n0.369944 0.268581 0.550583 O\n0.630056 0.768582 0.949416 O\n0.788345 0.084193 0.163302 O\n0.316628 0.917012 0.130326 O\n0.316628 0.582989 0.630326 O\n0.683372 0.417012 0.369674 O\n0.211655 0.584193 0.336697 O\n0.788345 0.415808 0.663302 O\n0.369944 0.231419 0.050583 O\n0.211655 0.915808 0.836697 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Ho",
"Ni",
"B",
"O"
],
"chemical_system": "B-Ho-Ni-O",
"density": 6.347762726364079,
"density_atomic": 0.10981240154256848,
"volume": 309.6189457874664,
"volume_molar": 5.484026098514504,
"formula_full": "Ho4 Ni2 B8 O20",
"formula_reduced": "Ho2Ni(B2O5)2",
"formula_anonymous": "AB2C4D10",
"energy_above_hull": 3.21299522745098,
"spacegroup": 14
}
]
}