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{
"id": "jvasp-41061",
"created_at": "2022-09-04T14:38:36.723331Z",
"updated_at": "2022-09-04T14:38:36.723349Z",
"structure_string": "Yb8 Al4 Ge12\n1.0\n4.166518 0.000000 0.000000\n0.000000 6.929623 0.000000\n0.000000 0.000000 18.309896\nYb Al Ge\n8 4 12\ndirect\n0.750000 0.661112 0.919644 Yb\n0.250000 0.838888 0.419643 Yb\n0.750000 0.161112 0.580357 Yb\n0.250000 0.338888 0.080357 Yb\n0.750000 0.696971 0.700232 Yb\n0.250000 0.803028 0.200231 Yb\n0.750000 0.196971 0.799769 Yb\n0.250000 0.303028 0.299769 Yb\n0.750000 0.461446 0.439884 Al\n0.250000 0.038554 0.939884 Al\n0.750000 0.961446 0.060116 Al\n0.250000 0.538554 0.560116 Al\n0.750000 0.123085 0.187509 Ge\n0.750000 0.744978 0.534833 Ge\n0.250000 0.755022 0.034833 Ge\n0.750000 0.244978 0.965167 Ge\n0.250000 0.255022 0.465167 Ge\n0.750000 0.985834 0.313943 Ge\n0.250000 0.514165 0.813943 Ge\n0.750000 0.485834 0.186057 Ge\n0.250000 0.014166 0.686057 Ge\n0.750000 0.623084 0.312491 Ge\n0.250000 0.876915 0.812491 Ge\n0.250000 0.376915 0.687509 Ge\n",
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{
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"updated_at": "2022-09-04T14:38:36.355687Z",
"structure_string": "Rb12 Co4 O8\n1.0\n6.164626 0.000000 0.000000\n-0.000000 7.670757 0.000000\n0.000000 0.000000 12.274174\nRb Co O\n12 4 8\ndirect\n0.792003 0.750000 0.100089 Rb\n0.320796 0.999112 0.138250 Rb\n0.179204 0.500889 0.638249 Rb\n0.679204 0.499112 0.861750 Rb\n0.179204 0.999112 0.638249 Rb\n0.679204 0.000889 0.861750 Rb\n0.820797 0.000889 0.361750 Rb\n0.320796 0.500889 0.138250 Rb\n0.707998 0.750000 0.600088 Rb\n0.207998 0.250000 0.899911 Rb\n0.292003 0.250000 0.399911 Rb\n0.820797 0.499112 0.361750 Rb\n0.193601 0.750000 0.881611 Co\n0.693601 0.250000 0.618388 Co\n0.806400 0.250000 0.118388 Co\n0.306400 0.750000 0.381612 Co\n0.516618 0.750000 0.285425 O\n0.587448 0.250000 0.027523 O\n0.087448 0.750000 0.472477 O\n0.412552 0.750000 0.972477 O\n0.912553 0.250000 0.527523 O\n0.016617 0.250000 0.214575 O\n0.483383 0.250000 0.714575 O\n0.983383 0.750000 0.785425 O\n",
"nsites": 24,
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"volume": 580.413137864619,
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"spacegroup": 62
},
{
"id": "jvasp-55811",
"created_at": "2022-09-04T14:38:36.343687Z",
"updated_at": "2022-09-04T14:38:36.343735Z",
"structure_string": "Ni4 Se4 O12\n1.0\n4.985961 0.000000 0.000000\n0.000000 5.899569 0.000000\n0.000000 0.000000 7.518077\nNi Se O\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.980326 0.015695 0.250000 Se\n0.480326 0.484305 0.750000 Se\n0.519673 0.515695 0.250000 Se\n0.019673 0.984305 0.750000 Se\n0.826903 0.426992 0.750000 O\n0.326904 0.073008 0.250000 O\n0.859447 0.183368 0.072696 O\n0.359447 0.316632 0.927305 O\n0.640552 0.683368 0.427304 O\n0.359447 0.316632 0.572696 O\n0.140553 0.816633 0.927305 O\n0.640552 0.683368 0.072696 O\n0.673096 0.926992 0.750000 O\n0.859447 0.183368 0.427304 O\n0.140553 0.816633 0.572696 O\n0.173096 0.573008 0.250000 O\n",
"nsites": 20,
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"volume": 221.14439246479523,
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"formula_full": "Ni4 Se4 O12",
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},
{
"id": "jvasp-26946",
"created_at": "2022-09-04T14:38:36.342802Z",
"updated_at": "2022-09-04T14:38:36.342831Z",
"structure_string": "Rb4 Li4 H16 N8\n1.0\n3.824168 -0.000000 0.000000\n0.000000 7.738761 0.000000\n0.000000 0.000000 11.401553\nRb Li H N\n4 4 16 8\ndirect\n0.750000 0.872015 0.741381 Rb\n0.250000 0.127985 0.258618 Rb\n0.750000 0.372015 0.758618 Rb\n0.250000 0.627985 0.241382 Rb\n0.750000 0.614413 0.000662 Li\n0.250000 0.385587 0.999338 Li\n0.750000 0.114413 0.499338 Li\n0.250000 0.885587 0.500662 Li\n0.958957 0.405800 0.429648 H\n0.458957 0.594200 0.570352 H\n0.541043 0.905800 0.070352 H\n0.041043 0.094200 0.929648 H\n0.041043 0.594200 0.570352 H\n0.541043 0.405800 0.429648 H\n0.458957 0.094200 0.929648 H\n0.958957 0.905800 0.070352 H\n0.250000 0.741192 0.936911 H\n0.750000 0.258808 0.063089 H\n0.250000 0.241192 0.563088 H\n0.750000 0.758808 0.436911 H\n0.250000 0.624189 0.818599 H\n0.750000 0.375811 0.181401 H\n0.250000 0.124189 0.681401 H\n0.750000 0.875811 0.318599 H\n0.750000 0.885621 0.409009 N\n0.250000 0.114379 0.590991 N\n0.750000 0.385621 0.090991 N\n0.250000 0.614379 0.909009 N\n0.750000 0.840991 0.107403 N\n0.250000 0.159009 0.892597 N\n0.750000 0.340991 0.392597 N\n0.250000 0.659009 0.607403 N\n",
"nsites": 32,
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],
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"density_atomic": 0.0948369482729016,
"volume": 337.42123278700626,
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"formula_full": "Rb4 Li4 H16 N8",
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},
{
"id": "jvasp-38758",
"created_at": "2022-09-04T14:38:36.328661Z",
"updated_at": "2022-09-04T14:38:36.328686Z",
"structure_string": "Li4 Yb8 In4 Ge8\n1.0\n4.377306 -0.000000 0.000000\n0.000000 7.142305 0.000000\n0.000000 0.000000 16.615468\nYb Li In Ge\n8 4 4 8\ndirect\n0.750001 0.985127 0.279536 Yb\n0.250000 0.514874 0.779536 Yb\n0.750001 0.485127 0.220464 Yb\n0.250000 0.014873 0.720464 Yb\n0.750001 0.843156 0.062117 Yb\n0.250000 0.656845 0.562117 Yb\n0.750001 0.343155 0.437883 Yb\n0.250000 0.156845 0.937883 Yb\n0.750001 0.490269 0.933071 Li\n0.250000 0.009732 0.433070 Li\n0.750001 0.990269 0.566930 Li\n0.250000 0.509732 0.066930 Li\n0.750001 0.844610 0.846739 In\n0.250000 0.655391 0.346739 In\n0.750001 0.344610 0.653261 In\n0.250000 0.155391 0.153261 In\n0.750001 0.269405 0.060724 Ge\n0.750001 0.731490 0.684229 Ge\n0.250000 0.768511 0.184229 Ge\n0.750001 0.231489 0.815771 Ge\n0.250000 0.268511 0.315771 Ge\n0.750001 0.769406 0.439276 Ge\n0.250000 0.730595 0.939276 Ge\n0.250000 0.230595 0.560724 Ge\n",
"nsites": 24,
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],
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"density_atomic": 0.046201211493805044,
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"formula_full": "Li4 Yb8 In4 Ge8",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 62
},
{
"id": "jvasp-51637",
"created_at": "2022-09-04T14:38:36.313792Z",
"updated_at": "2022-09-04T14:38:36.313813Z",
"structure_string": "Si12 N16\n1.0\n4.585465 0.000000 0.000000\n0.000000 5.589829 0.000000\n0.000000 0.000000 9.529726\nSi N\n12 16\ndirect\n0.559674 0.750000 0.093490 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.988801 0.250000 0.724966 Si\n0.511197 0.250000 0.224966 Si\n0.011198 0.750000 0.275034 Si\n0.440325 0.250000 0.906511 Si\n0.488802 0.750000 0.775035 Si\n0.059674 0.250000 0.406510 Si\n0.940325 0.750000 0.593490 Si\n0.257355 0.495331 0.837403 N\n0.742294 0.750000 0.929348 N\n0.687841 0.250000 0.408163 N\n0.257355 0.004670 0.837403 N\n0.257705 0.250000 0.070653 N\n0.742644 0.995331 0.162598 N\n0.757705 0.750000 0.429347 N\n0.187841 0.750000 0.091837 N\n0.757355 0.995331 0.662598 N\n0.757355 0.504670 0.662598 N\n0.242294 0.250000 0.570653 N\n0.242644 0.004670 0.337402 N\n0.242644 0.495331 0.337402 N\n0.312158 0.750000 0.591838 N\n0.742644 0.504670 0.162598 N\n0.812158 0.250000 0.908163 N\n",
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],
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"volume": 244.26560553569755,
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"formula_full": "Si12 N16",
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"spacegroup": 62
},
{
"id": "jvasp-55807",
"created_at": "2022-09-04T14:38:36.256052Z",
"updated_at": "2022-09-04T14:38:36.256087Z",
"structure_string": "Mn4 Se4 O16\n1.0\n5.008403 -0.000000 0.000000\n-0.000000 6.903886 0.000000\n0.000000 0.000000 9.366667\nMn Se O\n4 4 16\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.520285 0.750000 0.181354 Se\n0.020286 0.250000 0.318646 Se\n0.479714 0.250000 0.818646 Se\n0.979714 0.750000 0.681355 Se\n0.056236 0.250000 0.136818 O\n0.943763 0.750000 0.863182 O\n0.300235 0.750000 0.623262 O\n0.800235 0.250000 0.876739 O\n0.699764 0.250000 0.376738 O\n0.199764 0.750000 0.123262 O\n0.667609 0.952136 0.124530 O\n0.332391 0.047865 0.875471 O\n0.332391 0.452135 0.875471 O\n0.832390 0.547865 0.624530 O\n0.443763 0.250000 0.636818 O\n0.832390 0.952136 0.624530 O\n0.667609 0.547865 0.124530 O\n0.167609 0.452135 0.375471 O\n0.167609 0.047865 0.375471 O\n0.556236 0.750000 0.363182 O\n",
"nsites": 24,
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"density": 4.0585169736097475,
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"volume": 323.8753976088244,
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"formula_full": "Mn4 Se4 O16",
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},
{
"id": "jvasp-54498",
"created_at": "2022-09-04T14:38:36.326671Z",
"updated_at": "2022-09-04T14:38:36.326697Z",
"structure_string": "Na8 Zn4 Cl16\n1.0\n6.423801 -0.000000 0.000000\n0.000000 7.973220 0.000000\n0.000000 0.000000 13.584366\nNa Zn Cl\n8 4 16\ndirect\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.490499 0.750000 0.769895 Na\n0.990499 0.250000 0.730105 Na\n0.009501 0.750000 0.269895 Na\n0.000000 0.000000 0.000000 Na\n0.509501 0.250000 0.230105 Na\n0.000000 0.500000 0.000000 Na\n0.411422 0.250000 0.908198 Zn\n0.911422 0.750000 0.591802 Zn\n0.588578 0.750000 0.091802 Zn\n0.088578 0.250000 0.408198 Zn\n0.237074 0.750000 0.091173 Cl\n0.756122 0.522293 0.666704 Cl\n0.256122 0.022293 0.833296 Cl\n0.243878 0.022293 0.333296 Cl\n0.243878 0.477707 0.333296 Cl\n0.743878 0.977707 0.166704 Cl\n0.265541 0.250000 0.064475 Cl\n0.234459 0.250000 0.564475 Cl\n0.737074 0.250000 0.408827 Cl\n0.762926 0.250000 0.908827 Cl\n0.734459 0.750000 0.935525 Cl\n0.756122 0.977707 0.666704 Cl\n0.765541 0.750000 0.435525 Cl\n0.262926 0.750000 0.591173 Cl\n0.256122 0.477707 0.833296 Cl\n0.743878 0.522293 0.166704 Cl\n",
"nsites": 28,
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],
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},
{
"id": "jvasp-49228",
"created_at": "2022-09-04T14:38:36.195165Z",
"updated_at": "2022-09-04T14:38:36.195191Z",
"structure_string": "Tb8 Se12\n1.0\n4.031983 -0.000000 0.000000\n0.000000 10.972406 0.000000\n0.000000 0.000000 11.169463\nTb Se\n8 12\ndirect\n0.250000 0.187370 0.486804 Tb\n0.749999 0.812630 0.513196 Tb\n0.749999 0.687370 0.013196 Tb\n0.250000 0.312630 0.986803 Tb\n0.250000 0.998605 0.806006 Tb\n0.749999 0.001395 0.193994 Tb\n0.749999 0.498605 0.693994 Tb\n0.250000 0.501396 0.306006 Tb\n0.749999 0.443762 0.118994 Se\n0.250000 0.556238 0.881006 Se\n0.250000 0.874595 0.044888 Se\n0.749999 0.125405 0.955111 Se\n0.749999 0.374595 0.455112 Se\n0.749999 0.696825 0.273447 Se\n0.250000 0.196825 0.226553 Se\n0.749999 0.803175 0.773447 Se\n0.749999 0.056238 0.618993 Se\n0.250000 0.303175 0.726553 Se\n0.250000 0.625405 0.544888 Se\n0.250000 0.943762 0.381006 Se\n",
"nsites": 20,
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"volume": 494.14323615271906,
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"formula_full": "Tb8 Se12",
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"spacegroup": 62
},
{
"id": "jvasp-119611",
"created_at": "2022-09-04T14:38:36.184878Z",
"updated_at": "2022-09-04T14:38:36.184896Z",
"structure_string": "Tb12 Os4\n1.0\n6.323032 0.000000 0.000000\n0.000000 7.371460 0.000000\n-0.000000 -0.000000 9.086081\nTb Os\n12 4\ndirect\n0.333438 0.676473 0.062486 Tb\n0.166561 0.176473 0.437514 Tb\n0.666561 0.323527 0.562486 Tb\n0.833438 0.823527 0.937514 Tb\n0.666561 0.323527 0.937514 Tb\n0.833438 0.823527 0.562486 Tb\n0.333438 0.676473 0.437514 Tb\n0.166561 0.176473 0.062486 Tb\n0.870650 0.537367 0.250000 Tb\n0.629349 0.037367 0.250000 Tb\n0.129349 0.462633 0.750000 Tb\n0.370650 0.962633 0.750000 Tb\n0.042637 0.883743 0.250000 Os\n0.457363 0.383743 0.250000 Os\n0.957362 0.116257 0.750000 Os\n0.542637 0.616257 0.750000 Os\n",
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"volume": 423.50203067079275,
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},
{
"id": "jvasp-52193",
"created_at": "2022-09-04T14:38:36.070542Z",
"updated_at": "2022-09-04T14:38:36.070568Z",
"structure_string": "Li4 Ag8 F16\n1.0\n5.516745 -0.000000 0.000000\n0.000000 7.280345 0.000000\n0.000000 0.000000 9.630626\nLi Ag F\n4 8 16\ndirect\n0.525879 0.250000 0.176937 Li\n0.025879 0.749999 0.323063 Li\n0.974120 0.250000 0.676937 Li\n0.474120 0.749999 0.823063 Li\n0.477764 0.250000 0.841484 Ag\n0.977763 0.749999 0.658517 Ag\n0.500000 0.000000 0.500000 Ag\n0.500000 0.500000 0.500000 Ag\n0.522235 0.749999 0.158517 Ag\n0.000000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.022236 0.250000 0.341483 Ag\n0.816757 0.462542 0.620309 F\n0.790643 0.749999 0.878645 F\n0.898705 0.250000 0.867955 F\n0.398705 0.749999 0.632046 F\n0.290644 0.250000 0.621355 F\n0.816757 0.037457 0.620309 F\n0.183242 0.537457 0.379691 F\n0.683241 0.037457 0.120309 F\n0.709355 0.749999 0.378645 F\n0.601294 0.250000 0.367955 F\n0.101294 0.749999 0.132045 F\n0.209356 0.250000 0.121355 F\n0.316758 0.962542 0.879691 F\n0.683241 0.462542 0.120309 F\n0.183242 0.962542 0.379691 F\n0.316758 0.537457 0.879691 F\n",
"nsites": 28,
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],
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"density": 5.128764711149161,
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"volume": 386.80260276885576,
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},
{
"id": "jvasp-12781",
"created_at": "2022-09-04T14:38:36.044127Z",
"updated_at": "2022-09-04T14:38:36.044161Z",
"structure_string": "Zr4 As8\n1.0\n3.737897 -0.000000 0.000000\n-0.000000 6.873619 0.000000\n0.000000 0.000000 9.131610\nZr As\n4 8\ndirect\n0.750001 0.226994 0.838942 Zr\n0.250000 0.773007 0.161058 Zr\n0.750001 0.726994 0.661058 Zr\n0.250000 0.273007 0.338942 Zr\n0.750001 0.119822 0.542678 As\n0.250000 0.880179 0.457322 As\n0.750001 0.619822 0.957322 As\n0.250000 0.380179 0.042678 As\n0.750001 0.081514 0.149338 As\n0.250000 0.918486 0.850662 As\n0.750001 0.581515 0.350662 As\n0.250000 0.418486 0.649338 As\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Zr",
"As"
],
"chemical_system": "As-Zr",
"density": 6.824755097207487,
"density_atomic": 0.05114711067550557,
"volume": 234.61735846882976,
"volume_molar": 11.774156311988925,
"formula_full": "Zr4 As8",
"formula_reduced": "ZrAs2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.3612193333333336,
"spacegroup": 62
}
]
}