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{
"id": "jvasp-57838",
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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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{
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{
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"updated_at": "2022-09-04T14:36:19.717472Z",
"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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{
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"updated_at": "2022-09-04T14:35:59.091399Z",
"structure_string": "Ho8 Si4 Se4 O16\n1.0\n6.014057 0.000000 0.000000\n0.000000 6.918050 0.000000\n0.000000 0.000000 10.782173\nHo Si Se O\n8 4 4 16\ndirect\n0.132779 0.473336 0.250000 Ho\n0.867221 0.973336 0.250000 Ho\n0.867221 0.526664 0.750000 Ho\n0.392586 0.750000 0.000000 Ho\n0.392586 0.750000 0.500000 Ho\n0.607415 0.250000 0.000000 Ho\n0.607415 0.250000 0.500000 Ho\n0.132779 0.026664 0.750000 Ho\n0.112084 0.250000 0.000000 Si\n0.887916 0.750000 0.000000 Si\n0.887916 0.750000 0.500000 Si\n0.112084 0.250000 0.500000 Si\n0.423653 0.127262 0.250000 Se\n0.423653 0.372738 0.750000 Se\n0.576347 0.627262 0.250000 Se\n0.576347 0.872738 0.750000 Se\n0.276827 0.432752 0.031947 O\n0.944172 0.242060 0.121355 O\n0.944172 0.257940 0.878645 O\n0.944172 0.257940 0.621354 O\n0.944172 0.242060 0.378645 O\n0.055828 0.742060 0.378645 O\n0.055828 0.742060 0.121355 O\n0.276827 0.432752 0.468053 O\n0.276827 0.067248 0.531946 O\n0.723174 0.932752 0.031947 O\n0.723174 0.567248 0.968053 O\n0.723174 0.567248 0.531946 O\n0.723174 0.932752 0.468053 O\n0.276827 0.067248 0.968053 O\n0.055828 0.757940 0.621354 O\n0.055828 0.757940 0.878645 O\n",
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{
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"created_at": "2022-09-04T14:36:04.253595Z",
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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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{
"id": "jvasp-57533",
"created_at": "2022-09-04T14:38:32.739655Z",
"updated_at": "2022-09-04T14:38:32.739685Z",
"structure_string": "Ho4 Te4 Cl4 O12\n1.0\n6.960790 -0.000000 0.000000\n0.000000 7.215885 0.000000\n0.000000 0.000000 9.113693\nHo Te Cl O\n4 4 4 12\ndirect\n0.250000 0.592078 0.963501 Ho\n0.750000 0.407923 0.036499 Ho\n0.750000 0.907923 0.463501 Ho\n0.250000 0.092078 0.536499 Ho\n0.750000 0.827420 0.870276 Te\n0.250000 0.672581 0.370276 Te\n0.750000 0.327420 0.629723 Te\n0.250000 0.172581 0.129723 Te\n0.750000 0.561044 0.315211 Cl\n0.750000 0.061043 0.184789 Cl\n0.250000 0.938957 0.815210 Cl\n0.250000 0.438957 0.684789 Cl\n0.250000 0.240969 0.328162 O\n0.250000 0.740969 0.171838 O\n0.750000 0.759032 0.671838 O\n0.565747 0.650403 0.937780 O\n0.934253 0.650403 0.937780 O\n0.434253 0.349598 0.062220 O\n0.065747 0.349598 0.062220 O\n0.434253 0.849598 0.437780 O\n0.565747 0.150402 0.562220 O\n0.934253 0.150402 0.562220 O\n0.750000 0.259031 0.828162 O\n0.065747 0.849598 0.437780 O\n",
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{
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"structure_string": "Ho4 V2 Fe2 O12\n1.0\n5.578820 0.000000 0.000000\n-0.000000 4.197939 2.974144\n-0.000000 0.003435 9.100418\nHo V Fe O\n4 2 2 12\ndirect\n0.575820 0.727371 0.749514 Ho\n0.075821 0.272631 0.750486 Ho\n0.424179 0.272630 0.250486 Ho\n0.924179 0.727370 0.249514 Ho\n0.000000 0.500000 -0.000000 V\n0.500000 0.500001 0.500000 V\n0.000000 0.000001 0.500000 Fe\n0.500000 0.000000 -0.000000 Fe\n0.694469 0.242173 0.448326 O\n0.194470 0.757828 0.051674 O\n0.700062 0.633250 0.053334 O\n0.200063 0.366751 0.446665 O\n0.305530 0.757828 0.551674 O\n0.466527 0.143630 0.749471 O\n0.533473 0.856371 0.250529 O\n0.033473 0.143630 0.249471 O\n0.799937 0.633251 0.553334 O\n0.966527 0.856371 0.750529 O\n0.805530 0.242174 0.948326 O\n0.299937 0.366751 0.946665 O\n",
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"updated_at": "2022-09-04T14:37:05.605514Z",
"structure_string": "Ho2 Zn2 Bi4 O12\n1.0\n5.581469 0.000000 0.000000\n0.000000 6.404817 0.000000\n0.000000 0.000000 8.539548\nHo Zn Bi O\n2 2 4 12\ndirect\n0.041271 0.162138 0.000000 Ho\n0.541271 0.837862 0.500000 Ho\n0.529822 0.903971 0.000000 Zn\n0.029822 0.096029 0.500000 Zn\n0.010074 0.716622 0.757093 Bi\n0.010074 0.716622 0.242907 Bi\n0.510074 0.283379 0.257093 Bi\n0.510074 0.283379 0.742907 Bi\n0.801807 0.028798 0.668936 O\n0.646870 0.603529 0.679956 O\n0.646870 0.603529 0.320044 O\n0.651926 0.244665 0.000000 O\n0.359441 0.177936 0.500000 O\n0.146870 0.396471 0.820044 O\n0.301807 0.971203 0.831064 O\n0.146870 0.396471 0.179956 O\n0.801807 0.028798 0.331064 O\n0.151926 0.755335 0.500000 O\n0.301807 0.971203 0.168936 O\n0.859441 0.822065 0.000000 O\n",
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{
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{
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"structure_string": "In1 Ag2 Bi1 Se4\n1.0\n6.914846 -0.009776 1.204753\n5.707750 3.903432 1.204753\n0.000157 0.000048 7.100575\nIn Ag Bi Se\n1 2 1 4\ndirect\n0.500001 0.499999 -0.000000 In\n0.254815 0.254814 0.750428 Ag\n0.745187 0.745185 0.249572 Ag\n0.000000 0.000000 0.500000 Bi\n0.126431 0.126430 0.112726 Se\n0.631053 0.631051 0.632876 Se\n0.873571 0.873568 0.887274 Se\n0.368949 0.368947 0.367124 Se\n",
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{
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"created_at": "2022-09-04T14:36:11.605945Z",
"updated_at": "2022-09-04T14:36:11.605971Z",
"structure_string": "In4 Ag4 Ge2 S12\n1.0\n6.857994 0.030294 2.075656\n3.017837 6.158381 2.075656\n0.024866 0.015583 12.339917\nIn Ag Ge S\n4 4 2 12\ndirect\n0.321279 0.514333 0.439833 In\n0.167850 0.301991 0.243755 In\n0.301992 0.167850 0.743755 In\n0.514335 0.321277 0.939834 In\n0.804865 0.988408 0.243741 Ag\n0.808712 0.385538 0.591185 Ag\n0.385539 0.808712 0.091185 Ag\n0.988410 0.804863 0.743741 Ag\n0.932524 0.407308 0.999121 Ge\n0.407310 0.932523 0.499121 Ge\n0.060178 0.517199 0.628654 S\n0.647468 0.165638 0.758625 S\n0.360731 0.829325 0.689641 S\n0.116401 0.602749 0.949969 S\n0.633417 0.608365 0.919758 S\n0.517199 0.060177 0.128654 S\n0.829325 0.360729 0.189641 S\n0.165639 0.647468 0.258624 S\n0.602749 0.116399 0.449969 S\n0.086815 0.097909 0.442921 S\n0.608366 0.633416 0.419758 S\n0.097910 0.086814 0.942921 S\n",
"nsites": 22,
"nelements": 4,
"elements": [
"In",
"Ag",
"Ge",
"S"
],
"chemical_system": "Ag-Ge-In-S",
"density": 4.540636790129262,
"density_atomic": 0.042340495034373316,
"volume": 519.5971370230727,
"volume_molar": 14.22312317111796,
"formula_full": "In4 Ag4 Ge2 S12",
"formula_reduced": "In2Ag2GeS6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 1.1314636736363637,
"spacegroup": 9
}
]
}