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{
"id": "jvasp-23800",
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{
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},
{
"id": "jvasp-112484",
"created_at": "2022-09-04T14:38:40.578351Z",
"updated_at": "2022-09-04T14:38:40.578368Z",
"structure_string": "Pr1 Mo6 S8\n1.0\n6.543735 0.007127 0.136043\n0.133392 6.542379 0.136043\n0.007266 0.007127 6.545145\nPr Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Pr\n0.772612 0.579934 0.437155 Mo\n0.437156 0.772613 0.579932 Mo\n0.579933 0.437157 0.772611 Mo\n0.227388 0.420067 0.562843 Mo\n0.562844 0.227388 0.420066 Mo\n0.420067 0.562845 0.227387 Mo\n0.756630 0.756631 0.756629 S\n0.243370 0.243370 0.243369 S\n0.248733 0.624885 0.874773 S\n0.874773 0.248733 0.624883 S\n0.624884 0.874774 0.248732 S\n0.751267 0.375116 0.125226 S\n0.125226 0.751268 0.375115 S\n0.375116 0.125227 0.751267 S\n",
"nsites": 15,
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"elements": [
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"Mo",
"S"
],
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"density": 5.766877783328738,
"density_atomic": 0.05353525487501926,
"volume": 280.1891956061151,
"volume_molar": 11.248925169141325,
"formula_full": "Pr1 Mo6 S8",
"formula_reduced": "Pr(Mo3S4)2",
"formula_anonymous": "AB6C8",
"energy_above_hull": 4.30254835,
"spacegroup": 148
},
{
"id": "jvasp-38908",
"created_at": "2022-09-04T14:37:58.312656Z",
"updated_at": "2022-09-04T14:37:58.312679Z",
"structure_string": "Pr2 Mo6\n1.0\n3.402192 -5.892770 0.000000\n3.402192 5.892770 -0.000000\n0.000000 -0.000000 4.385957\nPr Mo\n2 6\ndirect\n0.333333 0.666667 0.750000 Pr\n0.666667 0.333333 0.250000 Pr\n0.739365 0.869682 0.250000 Mo\n0.130317 0.869682 0.250000 Mo\n0.130317 0.260634 0.250000 Mo\n0.260634 0.130317 0.750000 Mo\n0.869682 0.130317 0.750000 Mo\n0.869682 0.739365 0.750000 Mo\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"density": 8.096324602107218,
"density_atomic": 0.04549014406641616,
"volume": 175.86227004073461,
"volume_molar": 13.238341806980435,
"formula_full": "Pr2 Mo6",
"formula_reduced": "PrMo3",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-100509",
"created_at": "2022-09-04T14:36:59.756947Z",
"updated_at": "2022-09-04T14:36:59.756972Z",
"structure_string": "Ti2 Mo1 Pd1\n1.0\n3.848362 0.000000 2.221853\n1.282787 3.628271 2.221853\n0.000000 0.000000 4.443706\nTi Mo Pd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Mo\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"elements": [
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],
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"density": 7.9777675693834045,
"density_atomic": 0.06446723418786375,
"volume": 62.0470235832301,
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"formula_full": "Ti2 Mo1 Pd1",
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},
{
"id": "jvasp-100370",
"created_at": "2022-09-04T14:36:34.832660Z",
"updated_at": "2022-09-04T14:36:34.832688Z",
"structure_string": "Mo1 Pd1 Ru2\n1.0\n2.772276 0.000000 -0.000000\n-1.386139 2.400861 -0.000000\n-0.000000 -0.000000 8.845873\nMo Pd Ru\n1 1 2\ndirect\n0.333333 0.666667 0.000000 Mo\n0.333333 0.666667 0.500000 Pd\n0.000000 0.000000 0.242334 Ru\n0.000000 0.000000 0.757666 Ru\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Mo-Pd-Ru",
"density": 11.408365887048461,
"density_atomic": 0.06793847736675432,
"volume": 58.876797877095186,
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"formula_full": "Mo1 Pd1 Ru2",
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},
{
"id": "jvasp-102708",
"created_at": "2022-09-04T14:36:46.439900Z",
"updated_at": "2022-09-04T14:36:46.439928Z",
"structure_string": "Mo1 Pd2 Rh1\n1.0\n2.738827 0.002104 8.792522\n1.339468 2.388934 8.792522\n0.003588 0.002104 9.209214\nMo Pd Rh\n1 2 1\ndirect\n0.998171 0.998162 0.998165 Mo\n0.500739 0.500735 0.500736 Pd\n0.747987 0.747980 0.747983 Pd\n0.253113 0.253111 0.253112 Rh\n",
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],
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"density": 11.369482501360606,
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"volume": 60.12761405991384,
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"formula_full": "Mo1 Pd2 Rh1",
"formula_reduced": "MoPd2Rh",
"formula_anonymous": "ABC2",
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"spacegroup": 160
},
{
"id": "jvasp-102193",
"created_at": "2022-09-04T14:36:45.748951Z",
"updated_at": "2022-09-04T14:36:45.748968Z",
"structure_string": "Mo1 Pd1\n1.0\n2.656554 0.001622 4.125476\n1.214588 2.362638 4.125476\n0.002656 0.001622 4.906814\nMo Pd\n1 1\ndirect\n0.000000 0.000000 0.000000 Mo\n0.500001 0.499999 0.500000 Pd\n",
"nsites": 2,
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"elements": [
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"density": 10.92687568819435,
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"volume": 30.752311557843296,
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"formula_full": "Mo1 Pd1",
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},
{
"id": "jvasp-110007",
"created_at": "2022-09-04T14:38:04.825784Z",
"updated_at": "2022-09-04T14:38:04.825811Z",
"structure_string": "Mo3 Pd1\n1.0\n3.957152 -0.000000 0.000000\n0.000000 3.957152 0.000000\n-0.000000 0.000000 3.957152\nMo Pd\n3 1\ndirect\n-0.000000 0.500000 0.500000 Mo\n0.500000 0.500000 -0.000000 Mo\n0.500000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Pd\n",
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],
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},
{
"id": "jvasp-108749",
"created_at": "2022-09-04T14:38:10.533946Z",
"updated_at": "2022-09-04T14:38:10.533975Z",
"structure_string": "Mo1 Pd4\n1.0\n2.765218 0.001792 11.168278\n1.363559 2.405647 11.168278\n0.003073 0.001792 11.505514\nMo Pd\n1 4\ndirect\n0.000000 0.000000 0.000000 Mo\n0.601667 0.601667 0.601667 Pd\n0.200422 0.200422 0.200422 Pd\n0.799578 0.799578 0.799578 Pd\n0.398333 0.398333 0.398333 Pd\n",
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],
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"density": 11.33766417714357,
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"formula_full": "Mo1 Pd4",
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"spacegroup": 166
},
{
"id": "jvasp-116673",
"created_at": "2022-09-04T14:38:32.886735Z",
"updated_at": "2022-09-04T14:38:32.886761Z",
"structure_string": "Mo6 Pb1 Se4 S4\n1.0\n6.695124 -0.071110 0.243455\n0.049759 6.777495 0.127744\n0.088645 -0.076823 6.798069\nMo Pb Se S\n6 1 4 4\ndirect\n0.567356 0.235314 0.422010 Mo\n0.421457 0.554078 0.242030 Mo\n0.235742 0.413384 0.569297 Mo\n0.436838 0.760401 0.583171 Mo\n0.576477 0.434621 0.765622 Mo\n0.768689 0.578391 0.436113 Mo\n-0.005789 0.049748 0.958264 Pb\n0.630981 0.877433 0.248481 Se\n0.240648 0.617504 0.892977 Se\n0.242621 0.221556 0.251483 Se\n0.758268 0.759694 0.760840 Se\n0.132329 0.722564 0.396798 S\n0.386046 0.121731 0.734477 S\n0.738270 0.386111 0.125880 S\n0.870058 0.267479 0.612562 S\n",
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"formula_full": "Mo6 Pb1 Se4 S4",
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},
{
"id": "jvasp-34747",
"created_at": "2022-09-04T14:38:12.719120Z",
"updated_at": "2022-09-04T14:38:12.719158Z",
"structure_string": "Mo6 Pb1 Se8\n1.0\n6.874417 0.013809 0.106426\n0.105005 6.873629 0.106425\n0.013993 0.013810 6.875227\nMo Pb Se\n6 1 8\ndirect\n0.240318 0.421677 0.561162 Mo\n0.578323 0.438839 0.759682 Mo\n0.438838 0.759681 0.578325 Mo\n0.759681 0.578324 0.438840 Mo\n0.421676 0.561161 0.240320 Mo\n0.561161 0.240319 0.421677 Mo\n0.000000 0.000000 0.000000 Pb\n0.880436 0.252754 0.617654 Se\n0.252753 0.617654 0.880437 Se\n0.617653 0.880436 0.252755 Se\n0.119564 0.747247 0.382347 Se\n0.747247 0.382347 0.119565 Se\n0.382346 0.119564 0.747247 Se\n0.756978 0.756979 0.756980 Se\n0.243021 0.243022 0.243022 Se\n",
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"formula_full": "Mo6 Pb1 Se8",
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