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{
"id": "jvasp-14409",
"created_at": "2022-09-04T14:37:05.548620Z",
"updated_at": "2022-09-04T14:37:05.548649Z",
"structure_string": "Ta2 Pd1 Se6\n1.0\n3.352524 0.000000 0.596763\n1.492253 6.263773 1.332110\n-0.006858 -0.006769 9.753887\nTa Pd Se\n2 1 6\ndirect\n0.680320 0.929629 0.709728 Ta\n0.319678 0.070371 0.290272 Ta\n0.000000 0.000000 0.000000 Pd\n0.218333 0.690691 0.872640 Se\n0.781665 0.309308 0.127360 Se\n0.659318 0.220206 0.461156 Se\n0.007780 0.222968 0.761471 Se\n0.992218 0.777031 0.238529 Se\n0.340680 0.779793 0.538844 Se\n",
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{
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"structure_string": "Ta4 Pd6 Se16\n1.0\n3.596523 0.000000 0.000000\n0.000000 10.793212 0.000000\n0.000000 -0.000000 15.385684\nTa Pd Se\n4 6 16\ndirect\n0.500000 0.785500 0.882508 Ta\n0.500000 0.285500 0.617491 Ta\n0.500000 0.714500 0.382508 Ta\n0.500000 0.214500 0.117491 Ta\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.000000 0.622251 0.783978 Pd\n0.000000 0.377749 0.216022 Pd\n0.000000 0.122251 0.716021 Pd\n0.000000 0.877749 0.283978 Pd\n0.000000 0.043921 0.156800 Se\n0.000000 0.956079 0.843200 Se\n0.000000 0.730884 0.507753 Se\n0.500000 0.954158 0.384082 Se\n0.000000 0.769115 0.007754 Se\n0.000000 0.456079 0.656800 Se\n0.000000 0.543921 0.343200 Se\n0.500000 0.752300 0.716486 Se\n0.500000 0.247700 0.283513 Se\n0.500000 0.252300 0.783513 Se\n0.500000 0.747700 0.216486 Se\n0.500000 0.545841 0.884082 Se\n0.500000 0.454158 0.115918 Se\n0.500000 0.045842 0.615918 Se\n0.000000 0.230884 -0.007754 Se\n0.000000 0.269115 0.492246 Se\n",
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{
"id": "jvasp-107516",
"created_at": "2022-09-04T14:36:55.338211Z",
"updated_at": "2022-09-04T14:36:55.338237Z",
"structure_string": "Te1 Pd1 Se1\n1.0\n3.956840 0.000000 0.000000\n-1.978420 3.426724 0.000000\n-0.000000 -0.000000 5.032463\nTe Pd Se\n1 1 1\ndirect\n0.000000 0.000000 0.726046 Te\n0.333333 0.666666 0.009478 Pd\n0.666666 0.333333 0.264475 Se\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Pd-Se-Te",
"density": 7.616535620660874,
"density_atomic": 0.04396560447347246,
"volume": 68.23515873209729,
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"formula_full": "Te1 Pd1 Se1",
"formula_reduced": "TePdSe",
"formula_anonymous": "ABC",
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"spacegroup": 156
},
{
"id": "jvasp-35433",
"created_at": "2022-09-04T14:37:40.604391Z",
"updated_at": "2022-09-04T14:37:40.604400Z",
"structure_string": "Tl1 Pd5 Se1\n1.0\n4.090218 0.000000 -0.000000\n0.000000 4.090218 -0.000000\n-0.000000 -0.000000 7.245192\nTl Pd Se\n1 5 1\ndirect\n0.500000 0.500000 0.000000 Tl\n0.000000 0.500000 0.283830 Pd\n0.000000 0.500000 0.716170 Pd\n0.500000 0.000000 0.283830 Pd\n0.500000 0.000000 0.716170 Pd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Se\n",
"nsites": 7,
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"elements": [
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"density": 11.171205889390263,
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"volume": 121.21121655570259,
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"formula_full": "Tl1 Pd5 Se1",
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"spacegroup": 123
},
{
"id": "jvasp-4519",
"created_at": "2022-09-04T14:36:36.319053Z",
"updated_at": "2022-09-04T14:36:36.319075Z",
"structure_string": "Tl2 Pd4 Se6\n1.0\n3.743343 -6.483659 0.000000\n3.743343 6.483659 0.000000\n0.000000 0.000000 5.783702\nTl Pd Se\n2 4 6\ndirect\n0.666667 0.333333 0.355039 Tl\n0.333333 0.666667 0.644960 Tl\n0.000000 0.000000 0.000000 Pd\n0.500000 -0.000000 0.000000 Pd\n-0.000000 0.500000 0.000000 Pd\n0.500000 0.500000 0.000000 Pd\n0.830928 0.169071 0.776723 Se\n0.338143 0.169071 0.776723 Se\n0.830928 0.661856 0.776723 Se\n0.169071 0.338143 0.223276 Se\n0.169071 0.830928 0.223276 Se\n0.661856 0.830928 0.223276 Se\n",
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"volume": 280.74736741312296,
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"formula_full": "Tl2 Pd4 Se6",
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"formula_anonymous": "AB2C3",
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"spacegroup": 164
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{
"id": "jvasp-25438",
"created_at": "2022-09-04T14:37:32.640172Z",
"updated_at": "2022-09-04T14:37:32.640209Z",
"structure_string": "Tl4 Pd2 Se4\n1.0\n3.732866 0.000000 0.000000\n0.000000 6.186635 0.000000\n0.000000 0.000000 11.380763\nTl Pd Se\n4 2 4\ndirect\n0.000000 0.611960 0.153104 Tl\n0.000000 0.388039 0.846896 Tl\n0.000000 0.111960 0.346896 Tl\n0.000000 0.888039 0.653104 Tl\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500001 0.681178 0.388614 Se\n0.500001 0.318822 0.611386 Se\n0.500001 0.181178 0.111386 Se\n0.500001 0.818821 0.888614 Se\n",
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"density": 8.50539853965521,
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"volume": 262.825968724473,
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"formula_full": "Tl4 Pd2 Se4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 55
},
{
"id": "jvasp-14198",
"created_at": "2022-09-04T14:36:32.053009Z",
"updated_at": "2022-09-04T14:36:32.053025Z",
"structure_string": "U4 Pd4 Se12\n1.0\n6.399716 0.000000 0.000000\n0.000000 7.825070 0.000000\n0.000000 0.000000 8.841932\nU Pd Se\n4 4 12\ndirect\n0.934763 0.362128 0.250000 U\n0.434763 0.137872 0.750000 U\n0.565238 0.862128 0.250000 U\n0.065237 0.637872 0.750000 U\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.500000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.661923 0.158971 0.441749 Se\n0.161923 0.341029 0.558251 Se\n0.821373 0.936938 0.750000 Se\n0.321373 0.563062 0.250000 Se\n0.678628 0.436938 0.750000 Se\n0.161923 0.341029 0.941748 Se\n0.338078 0.841029 0.558251 Se\n0.661923 0.158971 0.058251 Se\n0.838078 0.658971 0.058251 Se\n0.338078 0.841029 0.941748 Se\n0.178627 0.063062 0.250000 Se\n0.838078 0.658971 0.441749 Se\n",
"nsites": 20,
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"elements": [
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],
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"density": 8.72036988698759,
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"volume": 442.78826614427476,
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"formula_full": "U4 Pd4 Se12",
"formula_reduced": "UPdSe3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.3440743600000005,
"spacegroup": 62
},
{
"id": "jvasp-35414",
"created_at": "2022-09-04T14:37:35.641443Z",
"updated_at": "2022-09-04T14:37:35.641468Z",
"structure_string": "Zn1 Pd5 Se1\n1.0\n3.981270 0.000000 0.000000\n0.000000 3.981270 0.000000\n0.000000 -0.000000 7.103118\nZn Pd Se\n1 5 1\ndirect\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.270010 Pd\n0.000000 0.500000 0.729990 Pd\n0.500000 0.000000 0.270010 Pd\n0.500000 0.000000 0.729990 Pd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Se\n",
"nsites": 7,
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"elements": [
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"formula_full": "Zn1 Pd5 Se1",
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"formula_anonymous": "ABC5",
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"spacegroup": 123
},
{
"id": "jvasp-86830",
"created_at": "2022-09-04T14:36:14.275014Z",
"updated_at": "2022-09-04T14:36:14.275039Z",
"structure_string": "Si3 Pd6\n1.0\n7.809656 0.000000 -0.000000\n-3.904828 6.763361 -0.000000\n-0.000000 -0.000000 2.765870\nSi Pd\n3 6\ndirect\n0.000000 0.000000 0.500000 Si\n0.666667 0.333333 0.000000 Si\n0.333333 0.666667 0.000000 Si\n-0.000000 0.253877 0.000000 Pd\n0.602113 -0.000000 0.000000 Pd\n0.746123 0.746122 0.000000 Pd\n-0.000000 0.602113 0.000000 Pd\n0.397887 0.397887 0.000000 Pd\n0.253878 -0.000000 0.000000 Pd\n",
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},
{
"id": "jvasp-14688",
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"updated_at": "2022-09-04T14:36:48.969077Z",
"structure_string": "Si4 Pd4\n1.0\n3.502011 -0.000000 0.000000\n0.000000 5.664107 0.000000\n0.000000 0.000000 6.165921\nSi Pd\n4 4\ndirect\n0.250000 0.679742 0.075027 Si\n0.750000 0.320259 0.924973 Si\n0.250000 0.179742 0.424973 Si\n0.750000 0.820259 0.575027 Si\n0.250000 0.502331 0.691953 Pd\n0.750000 0.497670 0.308047 Pd\n0.250000 0.002330 0.808047 Pd\n0.750000 0.997670 0.191953 Pd\n",
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{
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"created_at": "2022-09-04T14:36:14.089417Z",
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{
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"created_at": "2022-09-04T14:35:51.046152Z",
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"structure_string": "Si4 Pd4\n1.0\n-0.000000 -0.000000 4.675555\n-4.142089 4.142089 2.337777\n-4.142089 -4.142089 2.337777\nSi Pd\n4 4\ndirect\n0.387460 0.500000 0.725082 Si\n0.612542 0.500000 0.274918 Si\n0.112542 0.274918 0.500000 Si\n0.887460 0.725082 0.500000 Si\n0.178020 0.500000 0.143961 Pd\n0.821982 0.500000 0.856039 Pd\n0.321981 0.856039 0.500000 Pd\n0.678021 0.143961 0.500000 Pd\n",
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}