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{
"id": "jvasp-41286",
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"updated_at": "2022-09-04T14:37:49.618916Z",
"structure_string": "Ti1 Zn1 Pd2\n1.0\n0.000000 3.112410 3.112410\n3.112410 0.000000 3.112410\n3.112410 3.112410 0.000000\nTi Zn Pd\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Zn\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n",
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{
"id": "jvasp-100511",
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"structure_string": "Ti1 Zn2 Pd1\n1.0\n3.783806 -0.000000 2.184582\n1.261269 3.567407 2.184582\n0.000000 -0.000000 4.369163\nTi Zn Pd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.249999 Zn\n0.750001 0.750001 0.749998 Zn\n0.500000 0.500000 0.499999 Pd\n",
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{
"id": "jvasp-51456",
"created_at": "2022-09-04T14:37:02.392221Z",
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"structure_string": "Ti1 Pd3\n1.0\n3.919026 0.000000 -0.000000\n-0.000000 3.919026 0.000000\n-0.000000 0.000000 3.919026\nTi Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n",
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"elements": [
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"volume": 60.191398534705755,
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"formula_full": "Ti1 Pd3",
"formula_reduced": "TiPd3",
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"spacegroup": 221
},
{
"id": "jvasp-90830",
"created_at": "2022-09-04T14:35:41.699650Z",
"updated_at": "2022-09-04T14:35:41.699679Z",
"structure_string": "Ti3 Pd5\n1.0\n3.305489 0.000000 -0.000000\n0.000000 3.305489 -0.000000\n-0.000000 0.000000 11.610474\nTi Pd\n3 5\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.857538 Ti\n0.500000 0.500000 0.142461 Ti\n0.000000 0.000000 0.500000 Pd\n0.000000 0.000000 0.754833 Pd\n0.000000 0.000000 0.245167 Pd\n0.500000 0.500000 0.624702 Pd\n0.500000 0.500000 0.375298 Pd\n",
"nsites": 8,
"nelements": 2,
"elements": [
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],
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"density": 8.844683086781874,
"density_atomic": 0.06306212546034251,
"volume": 126.85902895916362,
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"formula_full": "Ti3 Pd5",
"formula_reduced": "Ti3Pd5",
"formula_anonymous": "A3B5",
"energy_above_hull": 2.8462404375,
"spacegroup": 123
},
{
"id": "jvasp-78482",
"created_at": "2022-09-04T14:36:38.536954Z",
"updated_at": "2022-09-04T14:36:38.536969Z",
"structure_string": "Ti1 Pd2\n1.0\n0.000000 -3.078417 0.000000\n-3.476047 0.000000 0.000000\n1.738024 1.539208 -4.326184\nTi Pd\n1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.341897 0.341898 0.683794 Pd\n0.658103 0.658104 0.316205 Pd\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"chemical_system": "Pd-Ti",
"density": 9.351552453868344,
"density_atomic": 0.06480420382404037,
"volume": 46.29329307317394,
"volume_molar": 9.292824237686215,
"formula_full": "Ti1 Pd2",
"formula_reduced": "TiPd2",
"formula_anonymous": "AB2",
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"spacegroup": 71
},
{
"id": "jvasp-37398",
"created_at": "2022-09-04T14:38:00.686014Z",
"updated_at": "2022-09-04T14:38:00.686026Z",
"structure_string": "Ti2 Pd2\n1.0\n0.000000 2.791158 0.016770\n4.577541 0.000000 0.000000\n0.000000 -0.204195 -4.890351\nTi Pd\n2 2\ndirect\n0.456457 0.250000 0.199119 Ti\n0.543542 0.750000 0.800881 Ti\n0.009511 0.250000 0.686909 Pd\n0.990488 0.750000 0.313091 Pd\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.202773099161222,
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"volume": 62.466579989811486,
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"formula_full": "Ti2 Pd2",
"formula_reduced": "TiPd",
"formula_anonymous": "AB",
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"spacegroup": 11
},
{
"id": "jvasp-78351",
"created_at": "2022-09-04T14:37:56.719161Z",
"updated_at": "2022-09-04T14:37:56.719180Z",
"structure_string": "Ti1 Pd1\n1.0\n2.830542 0.000000 0.000000\n0.000000 2.830542 0.000000\n0.000000 0.000000 3.865629\nTi Pd\n1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Pd\n",
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"elements": [
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"density": 8.272162449605233,
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"volume": 30.971295901078516,
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"formula_full": "Ti1 Pd1",
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"formula_anonymous": "AB",
"energy_above_hull": 1.558727016666667,
"spacegroup": 123
},
{
"id": "jvasp-56447",
"created_at": "2022-09-04T14:37:29.884421Z",
"updated_at": "2022-09-04T14:37:29.884448Z",
"structure_string": "Ti3 Pd5\n1.0\n3.297988 -0.000000 -0.000000\n0.000000 3.297988 0.000000\n0.000000 0.000000 11.476995\nTi Pd\n3 5\ndirect\n0.500000 0.500000 0.136685 Ti\n0.500000 0.500000 0.863316 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.241950 Pd\n0.500000 0.500000 0.619433 Pd\n0.500000 0.500000 0.380567 Pd\n0.000000 0.000000 0.758051 Pd\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 8,
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"elements": [
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"density": 8.988295140027448,
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"volume": 124.83211669852446,
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"formula_full": "Ti3 Pd5",
"formula_reduced": "Ti3Pd5",
"formula_anonymous": "A3B5",
"energy_above_hull": 2.8065516875,
"spacegroup": 123
},
{
"id": "jvasp-17189",
"created_at": "2022-09-04T14:37:52.802789Z",
"updated_at": "2022-09-04T14:37:52.802800Z",
"structure_string": "Ti2 Pd1\n1.0\n2.979076 0.000000 -0.902184\n-0.273217 2.966521 -0.902184\n0.017955 0.019684 5.428943\nTi Pd\n2 1\ndirect\n0.664686 0.664685 0.329373 Ti\n0.335313 0.335313 0.670628 Ti\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 3,
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"volume": 48.084047657627266,
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"formula_full": "Ti2 Pd1",
"formula_reduced": "Ti2Pd",
"formula_anonymous": "AB2",
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"spacegroup": 139
},
{
"id": "jvasp-107515",
"created_at": "2022-09-04T14:36:51.570677Z",
"updated_at": "2022-09-04T14:36:51.570707Z",
"structure_string": "Ti4 Pd1\n1.0\n2.873045 -0.193579 -8.314472\n-0.264233 2.867410 -8.314472\n0.188871 0.193579 8.794837\nTi Pd\n4 1\ndirect\n0.403401 0.403402 -0.000000 Ti\n0.803209 0.803209 -0.000000 Ti\n0.196791 0.196791 -0.000000 Ti\n0.596598 0.596598 -0.000000 Ti\n0.000000 0.000000 0.000000 Pd\n",
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},
{
"id": "jvasp-91577",
"created_at": "2022-09-04T14:36:12.686088Z",
"updated_at": "2022-09-04T14:36:12.686104Z",
"structure_string": "Ti6 Pd2\n1.0\n5.043715 0.000000 -0.000000\n-0.000000 5.043715 -0.000000\n0.000000 -0.000000 5.043715\nTi Pd\n6 2\ndirect\n0.000000 0.500000 0.749999 Ti\n0.500000 0.250000 0.000000 Ti\n0.749999 0.000000 0.500000 Ti\n0.000000 0.500000 0.250000 Ti\n0.500000 0.749999 0.000000 Ti\n0.250000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n",
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},
{
"id": "jvasp-30920",
"created_at": "2022-09-04T14:38:36.541299Z",
"updated_at": "2022-09-04T14:38:36.541326Z",
"structure_string": "Ti4 Pd6\n1.0\n4.626837 0.000000 -0.000000\n-0.000000 4.486736 -1.452788\n-0.000000 -0.035343 7.545574\nTi Pd\n4 6\ndirect\n0.750000 0.336380 0.215735 Ti\n0.250000 0.663622 0.784265 Ti\n0.750000 0.120645 0.784265 Ti\n0.250000 0.879356 0.215735 Ti\n0.250000 0.087616 0.610951 Pd\n0.750000 0.912385 0.389048 Pd\n0.750000 0.523337 0.610951 Pd\n0.250000 0.476665 0.389048 Pd\n0.750000 0.706044 -0.000000 Pd\n0.250000 0.293957 -0.000000 Pd\n",
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"formula_full": "Ti4 Pd6",
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]
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