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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",
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"volume": 68.23515873209729,
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{
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"created_at": "2022-09-04T14:36:21.841817Z",
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"structure_string": "Te4 Pd6 Pb4\n1.0\n6.038574 -0.000000 0.000000\n-0.000000 6.530267 0.000000\n0.000000 0.000000 8.705158\nTe Pd Pb\n4 6 4\ndirect\n0.250000 0.672431 0.540631 Te\n0.750000 0.327570 0.040631 Te\n0.250000 0.672431 0.959369 Te\n0.750000 0.327570 0.459369 Te\n0.000000 0.000000 0.500000 Pd\n0.750000 0.203547 0.750000 Pd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n0.250000 0.796453 0.250000 Pd\n0.250000 0.250651 0.250000 Pb\n0.750000 0.749350 0.750000 Pb\n0.250000 0.201130 0.750000 Pb\n0.750000 0.798870 0.250000 Pb\n",
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"volume": 343.2748525132229,
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{
"id": "jvasp-37407",
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"updated_at": "2022-09-04T14:35:56.268718Z",
"structure_string": "Te1 Pd1 O3\n1.0\n4.062374 0.000000 -0.000000\n-0.000000 4.062374 0.000000\n-0.000000 -0.000000 4.062374\nTe Pd O\n1 1 3\ndirect\n0.499999 0.499999 0.499999 Te\n0.000000 0.000000 0.000000 Pd\n0.499999 0.499999 0.000000 O\n0.499999 0.000000 0.499999 O\n0.000000 0.499999 0.499999 O\n",
"nsites": 5,
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"elements": [
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"O"
],
"chemical_system": "O-Pd-Te",
"density": 6.98532347132008,
"density_atomic": 0.07458135895654726,
"volume": 67.04088085754927,
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"formula_full": "Te1 Pd1 O3",
"formula_reduced": "TePdO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.034220793333333,
"spacegroup": 221
},
{
"id": "jvasp-29700",
"created_at": "2022-09-04T14:37:58.938695Z",
"updated_at": "2022-09-04T14:37:58.938721Z",
"structure_string": "Te2 Pd2 I4\n1.0\n4.052689 -0.178987 0.337981\n0.072357 6.520547 2.678323\n-0.760861 0.054599 9.430557\nTe Pd I\n2 2 4\ndirect\n0.248286 0.510567 0.149613 Te\n0.751716 0.489433 0.850387 Te\n0.250128 0.241958 0.017271 Pd\n0.749874 0.758042 0.982728 Pd\n0.251778 0.040119 0.812987 I\n0.249606 0.710471 0.578948 I\n0.748223 0.959881 0.187013 I\n0.750395 0.289529 0.421052 I\n",
"nsites": 8,
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"elements": [
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"I"
],
"chemical_system": "I-Pd-Te",
"density": 6.460266711827506,
"density_atomic": 0.03190022756682883,
"volume": 250.78191004250797,
"volume_molar": 18.878049529220508,
"formula_full": "Te2 Pd2 I4",
"formula_reduced": "TePdI2",
"formula_anonymous": "ABC2",
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"spacegroup": 11
},
{
"id": "jvasp-105981",
"created_at": "2022-09-04T14:35:59.337225Z",
"updated_at": "2022-09-04T14:35:59.337249Z",
"structure_string": "Te1 Pb2 S1\n1.0\n4.454312 0.000000 -0.000000\n0.000000 4.454312 0.000000\n0.000000 -0.000000 6.302159\nTe Pb S\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.500000 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Te",
"Pb",
"S"
],
"chemical_system": "Pb-S-Te",
"density": 7.6235902049168445,
"density_atomic": 0.03198964112177688,
"volume": 125.04047747122142,
"volume_molar": 18.825283900732604,
"formula_full": "Te1 Pb2 S1",
"formula_reduced": "TePb2S",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-99923",
"created_at": "2022-09-04T14:36:47.398607Z",
"updated_at": "2022-09-04T14:36:47.398632Z",
"structure_string": "Te1 Pb2 S1\n1.0\n4.237238 -0.000919 6.388179\n1.925350 3.774548 6.388179\n-0.001501 -0.000919 7.665704\nTe Pb S\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Te\n0.258551 0.258551 0.258550 Pb\n0.741450 0.741449 0.741449 Pb\n0.000000 0.000000 0.000000 S\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Pb-S-Te",
"density": 7.771162797244108,
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"volume": 122.6659875927169,
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"formula_full": "Te1 Pb2 S1",
"formula_reduced": "TePb2S",
"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-115287",
"created_at": "2022-09-04T14:38:45.195750Z",
"updated_at": "2022-09-04T14:38:45.195782Z",
"structure_string": "Te1 Pb1 O1\n1.0\n4.966910 -0.895760 0.000000\n-3.665333 5.490840 0.000000\n0.000000 0.000000 3.191509\nTe Pb O\n1 1 1\ndirect\n0.835468 0.688292 0.000000 Te\n-0.132867 0.219271 0.000000 Pb\n0.297399 0.092436 0.000000 O\n",
"nsites": 3,
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"elements": [
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"Pb",
"O"
],
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"density": 7.608432745750884,
"density_atomic": 0.03918397777225892,
"volume": 76.56190541543003,
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"formula_full": "Te1 Pb1 O1",
"formula_reduced": "TePbO",
"formula_anonymous": "ABC",
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"spacegroup": 6
},
{
"id": "jvasp-115288",
"created_at": "2022-09-04T14:38:44.030955Z",
"updated_at": "2022-09-04T14:38:44.030984Z",
"structure_string": "Te1 Pb1 O1\n1.0\n5.111765 -0.000000 0.000000\n-2.555883 4.426918 -0.000000\n-0.000000 -0.000000 3.122877\nTe Pb O\n1 1 1\ndirect\n0.666668 0.333333 0.000000 Te\n0.333334 0.666666 0.000000 Pb\n0.000000 0.000000 0.000000 O\n",
"nsites": 3,
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"elements": [
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"formula_reduced": "TePbO",
"formula_anonymous": "ABC",
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"spacegroup": 187
},
{
"id": "jvasp-115285",
"created_at": "2022-09-04T14:38:46.071391Z",
"updated_at": "2022-09-04T14:38:46.071416Z",
"structure_string": "Te1 Pb1 O2\n1.0\n3.611352 -0.000000 -0.000000\n0.000000 3.611352 -0.000000\n-0.000000 0.000000 5.532043\nTe Pb O\n1 1 2\ndirect\n0.499999 0.499999 0.522510 Te\n0.000000 0.000000 0.012848 Pb\n0.000000 0.000000 0.583586 O\n0.499999 0.499999 0.891054 O\n",
"nsites": 4,
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"elements": [
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"Pb",
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"density": 8.442125688668227,
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"volume": 72.14814839816545,
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"formula_full": "Te1 Pb1 O2",
"formula_reduced": "TePbO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.3347313966666667,
"spacegroup": 99
},
{
"id": "jvasp-115286",
"created_at": "2022-09-04T14:38:45.647924Z",
"updated_at": "2022-09-04T14:38:45.647962Z",
"structure_string": "Te1 Pb1 O1\n1.0\n3.242298 -0.000000 0.000000\n-0.000000 3.242298 -0.000000\n0.000000 -0.000000 7.644584\nTe Pb O\n1 1 1\ndirect\n0.000000 0.000000 0.737959 Te\n0.000000 0.000000 0.277832 Pb\n0.000000 0.000000 -0.012298 O\n",
"nsites": 3,
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"elements": [
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"spacegroup": 99
},
{
"id": "jvasp-85486",
"created_at": "2022-09-04T14:35:40.898238Z",
"updated_at": "2022-09-04T14:35:40.898266Z",
"structure_string": "Te2 Pb4 O10\n1.0\n5.335403 -0.000803 2.282050\n1.762926 6.141868 3.255544\n0.012907 -0.048641 7.352156\nTe Pb O\n2 4 10\ndirect\n0.048968 0.216168 0.685748 Te\n0.048995 0.716167 0.185750 Te\n0.381840 0.536009 0.684451 Pb\n0.716064 0.896339 0.687068 Pb\n0.397495 0.035967 0.184814 Pb\n0.700492 0.396378 0.186706 Pb\n0.293103 0.696273 0.315879 O\n0.988795 0.422751 0.814623 O\n0.804900 0.736065 0.055609 O\n0.694557 0.196234 0.815963 O\n0.773440 0.922167 0.315207 O\n0.403375 0.236101 0.555524 O\n0.324546 0.510160 0.056303 O\n0.109140 0.009576 0.556887 O\n0.181631 0.966477 0.935946 O\n0.916327 0.465868 0.435556 O\n",
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"formula_full": "Te2 Pb4 O10",
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"formula_anonymous": "AB2C5",
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"spacegroup": 15
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{
"id": "jvasp-34436",
"created_at": "2022-09-04T14:38:12.308226Z",
"updated_at": "2022-09-04T14:38:12.308237Z",
"structure_string": "Te4 Pb4 O12\n1.0\n5.366830 0.000000 0.000000\n-0.000000 5.366830 -0.000000\n-0.000000 0.000000 12.018337\nTe Pb O\n4 4 12\ndirect\n0.252863 0.256932 0.487694 Te\n0.256932 0.747137 0.237694 Te\n0.747137 0.743068 0.987695 Te\n0.743068 0.252863 0.737695 Te\n0.751294 0.243570 0.252223 Pb\n0.243570 0.248706 0.002223 Pb\n0.248706 0.756430 0.752223 Pb\n0.756430 0.751294 0.502223 Pb\n0.605978 0.978746 0.088385 O\n0.978746 0.394022 0.838385 O\n0.877822 0.521757 0.096349 O\n0.122178 0.478243 0.596349 O\n0.021253 0.605978 0.338385 O\n0.521757 0.122178 0.846350 O\n0.119713 0.066478 0.200548 O\n0.478243 0.877822 0.346349 O\n0.880287 0.933522 0.700548 O\n0.394022 0.021253 0.588385 O\n0.066478 0.880287 0.950548 O\n0.933522 0.119713 0.450548 O\n",
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"formula_full": "Te4 Pb4 O12",
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}