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{
"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",
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{
"id": "jvasp-115286",
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"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",
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{
"id": "jvasp-105981",
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"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",
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"volume": 125.04047747122142,
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"formula_reduced": "TePb2S",
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"spacegroup": 123
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{
"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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"density": 7.771162797244108,
"density_atomic": 0.03260887617259516,
"volume": 122.6659875927169,
"volume_molar": 18.46779609369387,
"formula_full": "Te1 Pb2 S1",
"formula_reduced": "TePb2S",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.6988473516666667,
"spacegroup": 166
},
{
"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"
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"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
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{
"id": "jvasp-37407",
"created_at": "2022-09-04T14:35:56.268686Z",
"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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"density": 6.98532347132008,
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"volume": 67.04088085754927,
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"formula_full": "Te1 Pd1 O3",
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"formula_anonymous": "ABC3",
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"spacegroup": 221
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{
"id": "jvasp-85374",
"created_at": "2022-09-04T14:36:21.841817Z",
"updated_at": "2022-09-04T14:36:21.841836Z",
"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",
"nsites": 14,
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"elements": [
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"Pb"
],
"chemical_system": "Pb-Pd-Te",
"density": 9.566914962609005,
"density_atomic": 0.04078364580889514,
"volume": 343.2748525132229,
"volume_molar": 14.76606772287763,
"formula_full": "Te4 Pd6 Pb4",
"formula_reduced": "Te2Pd3Pb2",
"formula_anonymous": "A2B2C3",
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"spacegroup": 59
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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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"Se"
],
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"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-120722",
"created_at": "2022-09-04T14:38:51.943560Z",
"updated_at": "2022-09-04T14:38:51.943586Z",
"structure_string": "Te12 Rh2 Br6\n1.0\n8.736720 0.089053 -2.855844\n-3.962490 7.786969 -2.855844\n0.053981 0.089053 9.191475\nTe Rh Br\n12 2 6\ndirect\n0.922519 0.169786 0.192802 Te\n0.330213 0.577481 0.307198 Te\n0.577481 0.307198 0.330213 Te\n0.830213 0.807198 0.077482 Te\n0.807198 0.077480 0.830213 Te\n0.077481 0.830213 0.807198 Te\n0.307198 0.330213 0.577481 Te\n0.422519 0.692802 0.669787 Te\n0.692802 0.669787 0.422519 Te\n0.169787 0.192801 0.922518 Te\n0.192802 0.922519 0.169787 Te\n0.669787 0.422518 0.692802 Te\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n0.478384 0.750000 0.021617 Br\n0.978384 0.521616 0.250000 Br\n0.250000 0.978384 0.521616 Br\n0.521616 0.249999 0.978384 Br\n0.750000 0.021616 0.478384 Br\n0.021616 0.478384 0.750000 Br\n",
"nsites": 20,
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"elements": [
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"Br"
],
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"density": 5.814528182232014,
"density_atomic": 0.031596601911167144,
"volume": 632.9794595073664,
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"formula_full": "Te12 Rh2 Br6",
"formula_reduced": "Te6RhBr3",
"formula_anonymous": "AB3C6",
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"spacegroup": 167
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{
"id": "jvasp-3537",
"created_at": "2022-09-04T14:35:51.653750Z",
"updated_at": "2022-09-04T14:35:51.653762Z",
"structure_string": "Te2 Rh2 Cl2\n1.0\n3.576688 0.000000 -1.004082\n-0.878635 5.875399 -3.129831\n-0.024901 -0.036807 6.783689\nTe Rh Cl\n2 2 2\ndirect\n0.868277 0.537073 0.736556 Te\n0.131722 0.462927 0.263445 Te\n0.251384 0.247080 0.502768 Rh\n0.748615 0.752920 0.497232 Rh\n0.369006 0.037652 0.738012 Cl\n0.630993 0.962347 0.261988 Cl\n",
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"volume": 141.96421706635437,
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"formula_full": "Te2 Rh2 Cl2",
"formula_reduced": "TeRhCl",
"formula_anonymous": "ABC",
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"spacegroup": 12
},
{
"id": "jvasp-33871",
"created_at": "2022-09-04T14:38:13.895615Z",
"updated_at": "2022-09-04T14:38:13.895626Z",
"structure_string": "Te12 Rh2 Cl6\n1.0\n7.229053 4.173695 3.273823\n-7.229053 4.173695 3.273823\n0.000000 -8.347389 3.273823\nTe Rh Cl\n12 2 6\ndirect\n0.806560 0.826667 0.082758 Te\n0.582759 0.326667 0.306560 Te\n0.306560 0.582759 0.326668 Te\n0.173333 0.917240 0.193438 Te\n0.917240 0.193440 0.173332 Te\n0.193440 0.173332 0.917239 Te\n0.326667 0.306560 0.582759 Te\n0.693440 0.417239 0.673331 Te\n0.673331 0.693439 0.417239 Te\n0.826667 0.082759 0.806559 Te\n0.082759 0.806559 0.826666 Te\n0.417239 0.673332 0.693438 Te\n0.750000 0.750000 0.749999 Rh\n0.250000 0.250000 0.250000 Rh\n0.250000 0.519878 0.980122 Cl\n0.019877 0.750000 0.480120 Cl\n0.750000 0.480122 0.019876 Cl\n0.480120 0.019877 0.749999 Cl\n0.980122 0.250000 0.519877 Cl\n0.519878 0.980122 0.249998 Cl\n",
"nsites": 20,
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"elements": [
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"density": 5.462793950401801,
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"volume": 592.6639743651356,
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"formula_full": "Te12 Rh2 Cl6",
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"formula_anonymous": "AB3C6",
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"spacegroup": 167
},
{
"id": "jvasp-119071",
"created_at": "2022-09-04T14:38:52.936319Z",
"updated_at": "2022-09-04T14:38:52.936344Z",
"structure_string": "Te2 Rh4 O12\n1.0\n4.648176 -0.000000 0.000000\n0.000000 4.648176 0.000000\n-0.000000 -0.000000 9.544458\nTe Rh O\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.332376 Rh\n0.000000 0.000000 0.667624 Rh\n0.500000 0.500000 0.832376 Rh\n0.500000 0.500000 0.167624 Rh\n0.304326 0.304326 0.668992 O\n0.195675 0.804326 0.168992 O\n0.195675 0.804326 0.831008 O\n0.695675 0.695675 0.331008 O\n0.695675 0.695675 0.668992 O\n0.187892 0.812109 0.500000 O\n0.812109 0.187892 0.500000 O\n0.804326 0.195675 0.168992 O\n0.687893 0.687893 -0.000000 O\n0.312108 0.312108 -0.000000 O\n0.304326 0.304326 0.331008 O\n0.804326 0.195675 0.831008 O\n",
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],
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"formula_full": "Te2 Rh4 O12",
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"spacegroup": 136
}
]
}