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{
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"results": [
{
"id": "jvasp-20142",
"created_at": "2022-09-04T14:38:08.415453Z",
"updated_at": "2022-09-04T14:38:08.415481Z",
"structure_string": "Sb8 Pd4\n1.0\n6.577213 -0.000000 -0.000000\n-0.000000 6.577213 0.000000\n0.000000 -0.000000 6.577213\nSb Pd\n8 4\ndirect\n0.373345 0.373345 0.373345 Sb\n0.126655 0.626655 0.873344 Sb\n0.873344 0.126655 0.626655 Sb\n0.626655 0.873344 0.126655 Sb\n0.626655 0.626655 0.626655 Sb\n0.873344 0.373345 0.126655 Sb\n0.126655 0.873344 0.373345 Sb\n0.373345 0.126655 0.873344 Sb\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n",
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{
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"structure_string": "Ce1 Co2 As2\n1.0\n3.758056 0.000000 -1.377869\n-0.505188 3.723945 -1.377869\n0.030824 0.035289 5.897945\nCe Co As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.249999 0.750001 0.500000 Co\n0.750000 0.250000 0.500000 Co\n0.366392 0.366393 0.732785 As\n0.633608 0.633608 0.267214 As\n",
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"Co",
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{
"id": "jvasp-20375",
"created_at": "2022-09-04T14:37:39.325692Z",
"updated_at": "2022-09-04T14:37:39.325710Z",
"structure_string": "Ni12 B4\n1.0\n4.411370 0.000000 0.000000\n-0.000000 5.184946 0.000000\n0.000000 0.000000 6.644315\nNi B\n12 4\ndirect\n0.657488 0.820218 0.937250 Ni\n0.157488 0.679783 0.062750 Ni\n0.842512 0.320218 0.562751 Ni\n0.342512 0.179783 0.437250 Ni\n0.866860 0.027267 0.250000 Ni\n0.366860 0.472733 0.750001 Ni\n0.633140 0.527268 0.250000 Ni\n0.133140 0.972733 0.750001 Ni\n0.657488 0.820218 0.562751 Ni\n0.157488 0.679783 0.437250 Ni\n0.842512 0.320218 0.937250 Ni\n0.342512 0.179783 0.062750 Ni\n0.559221 0.118028 0.750001 B\n0.059221 0.381973 0.250000 B\n0.940779 0.618028 0.750001 B\n0.440779 0.881973 0.250000 B\n",
"nsites": 16,
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"elements": [
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"density": 8.168268491231547,
"density_atomic": 0.10528149562241212,
"volume": 151.97352493341623,
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"formula_full": "Ni12 B4",
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"formula_anonymous": "AB3",
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"spacegroup": 62
},
{
"id": "jvasp-36398",
"created_at": "2022-09-04T14:36:48.582938Z",
"updated_at": "2022-09-04T14:36:48.582956Z",
"structure_string": "Ag1 N1\n1.0\n1.562350 -2.706069 0.000000\n1.562350 2.706069 -0.000000\n-0.000000 0.000000 2.930136\nAg N\n1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.333333 0.666667 0.500001 N\n",
"nsites": 2,
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"elements": [
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"N"
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"density": 8.168238274501729,
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"volume": 24.77621561551638,
"volume_molar": 7.460292896837484,
"formula_full": "Ag1 N1",
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"formula_anonymous": "AB",
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"spacegroup": 187
},
{
"id": "jvasp-59538",
"created_at": "2022-09-04T14:37:12.752818Z",
"updated_at": "2022-09-04T14:37:12.752847Z",
"structure_string": "Fe12 As5\n1.0\n5.813247 0.003258 3.246266\n1.906831 5.491616 3.246266\n0.004577 0.003259 6.658233\nFe As\n12 5\ndirect\n0.118231 0.589907 0.354042 Fe\n0.858185 0.077432 0.369640 Fe\n0.630688 0.849951 0.338509 Fe\n0.849950 0.338510 0.630688 Fe\n0.854069 0.854070 0.854069 Fe\n0.469980 0.469980 0.469980 Fe\n0.338509 0.630689 0.849950 Fe\n0.369640 0.858185 0.077432 Fe\n0.077432 0.369640 0.858184 Fe\n0.354042 0.118232 0.589907 Fe\n0.589907 0.354043 0.118232 Fe\n0.238138 0.238139 0.238138 Fe\n0.709993 0.709994 0.709992 As\n0.202501 0.854053 0.505639 As\n0.854052 0.505640 0.202501 As\n0.505639 0.202502 0.854051 As\n0.998144 0.998145 0.998143 As\n",
"nsites": 17,
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"elements": [
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"As"
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"chemical_system": "As-Fe",
"density": 8.168050586235964,
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"volume": 212.39399174089533,
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"formula_full": "Fe12 As5",
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"formula_anonymous": "A5B12",
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"spacegroup": 155
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{
"id": "jvasp-18590",
"created_at": "2022-09-04T14:36:31.290484Z",
"updated_at": "2022-09-04T14:36:31.290512Z",
"structure_string": "Mg1 Ag3\n1.0\n4.135571 -0.000000 -0.000000\n-0.000000 4.135571 -0.000000\n-0.000000 -0.000000 4.135571\nMg Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n",
"nsites": 4,
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"elements": [
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"density": 8.16787469038222,
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"volume": 70.73045367914976,
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"formula_full": "Mg1 Ag3",
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"spacegroup": 221
},
{
"id": "jvasp-35599",
"created_at": "2022-09-04T14:37:33.710548Z",
"updated_at": "2022-09-04T14:37:33.710569Z",
"structure_string": "Tb4 C2 Br2\n1.0\n1.844830 -3.195339 0.000000\n1.844830 3.195339 0.000000\n-0.000000 -0.000000 14.132906\nTb C Br\n4 2 2\ndirect\n0.333333 0.666667 0.591056 Tb\n0.666667 0.333333 0.408944 Tb\n0.666667 0.333333 0.091056 Tb\n0.333333 0.666667 0.908944 Tb\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n0.333333 0.666667 0.250000 Br\n0.666667 0.333333 0.750000 Br\n",
"nsites": 8,
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"elements": [
"Tb",
"C",
"Br"
],
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"density": 8.167320887122878,
"density_atomic": 0.0480126004112004,
"volume": 166.62292672099792,
"volume_molar": 12.542833981962685,
"formula_full": "Tb4 C2 Br2",
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"formula_anonymous": "ABC2",
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"spacegroup": 194
},
{
"id": "jvasp-75454",
"created_at": "2022-09-04T14:36:06.631377Z",
"updated_at": "2022-09-04T14:36:06.631404Z",
"structure_string": "Si1 As1 Pd2\n1.0\n-0.000000 3.178409 3.178409\n3.178409 -0.000000 3.178409\n3.178409 3.178409 0.000000\nSi As Pd\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Si\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 Pd\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 4,
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"elements": [
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"As",
"Pd"
],
"chemical_system": "As-Pd-Si",
"density": 8.167076998658379,
"density_atomic": 0.062287464156771784,
"volume": 64.21837931838692,
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"formula_full": "Si1 As1 Pd2",
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"formula_anonymous": "ABC2",
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"spacegroup": 216
},
{
"id": "jvasp-113790",
"created_at": "2022-09-04T14:38:48.691390Z",
"updated_at": "2022-09-04T14:38:48.691418Z",
"structure_string": "Al1 Ga1 Ni6\n1.0\n3.572018 0.000000 0.000000\n0.000000 3.572018 0.000000\n0.000000 0.000000 7.152774\nAl Ga Ni\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.248940 Ni\n0.500000 0.000000 0.751059 Ni\n0.000000 0.500000 0.248940 Ni\n0.000000 0.500000 0.751059 Ni\n",
"nsites": 8,
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"elements": [
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"Ga",
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],
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"volume": 91.2644793682477,
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"formula_full": "Al1 Ga1 Ni6",
"formula_reduced": "AlGaNi6",
"formula_anonymous": "ABC6",
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"spacegroup": 123
},
{
"id": "jvasp-8459",
"created_at": "2022-09-04T14:37:08.842019Z",
"updated_at": "2022-09-04T14:37:08.842029Z",
"structure_string": "Ce1 Co2 Ge2\n1.0\n3.806289 0.000000 -1.415091\n-0.526098 3.769756 -1.415091\n-0.031441 -0.036134 5.742022\nCe Co Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.750001 0.500000 Co\n0.750000 0.250001 0.500000 Co\n0.631646 0.631647 0.263292 Ge\n0.368355 0.368356 0.736709 Ge\n",
"nsites": 5,
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"formula_full": "Ce1 Co2 Ge2",
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"spacegroup": 139
},
{
"id": "jvasp-21578",
"created_at": "2022-09-04T14:37:41.022519Z",
"updated_at": "2022-09-04T14:37:41.022538Z",
"structure_string": "Zn3 Ni20 B6\n1.0\n6.447678 0.000000 3.722569\n2.149226 6.078929 3.722569\n0.000000 0.000000 7.445137\nZn Ni B\n3 20 6\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750001 0.750000 0.750000 Zn\n0.250000 0.250000 0.250000 Zn\n0.383212 0.383212 0.850365 Ni\n0.850365 0.383212 0.383212 Ni\n0.383212 0.850365 0.383212 Ni\n0.149635 0.616788 0.616788 Ni\n0.616789 0.616788 0.149635 Ni\n0.383212 0.383212 0.383212 Ni\n0.661882 -0.000000 -0.000000 Ni\n0.616789 0.149635 0.616789 Ni\n0.661882 -0.000000 0.338119 Ni\n0.000000 0.661881 -0.000000 Ni\n0.661882 0.338119 -0.000000 Ni\n-0.000000 -0.000000 0.661882 Ni\n0.338119 -0.000000 0.661882 Ni\n0.000000 0.338119 0.661881 Ni\n0.338119 0.661881 -0.000000 Ni\n-0.000000 -0.000000 0.338119 Ni\n0.338119 -0.000000 -0.000000 Ni\n0.616789 0.616788 0.616788 Ni\n0.000000 0.661881 0.338119 Ni\n0.000000 0.338119 -0.000000 Ni\n0.724895 0.275106 0.275106 B\n0.724895 0.724895 0.275105 B\n0.275106 0.275106 0.724895 B\n0.724895 0.275106 0.724895 B\n0.275106 0.724895 0.275105 B\n0.275106 0.724895 0.724895 B\n",
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"volume": 291.81197181555603,
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"formula_full": "Zn3 Ni20 B6",
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{
"id": "jvasp-97784",
"created_at": "2022-09-04T14:35:56.740934Z",
"updated_at": "2022-09-04T14:35:56.740957Z",
"structure_string": "Ba8 Ir6 O20\n1.0\n5.798186 0.007907 0.000000\n-2.823537 6.788276 0.000000\n0.000000 0.000000 13.281229\nBa Ir O\n8 6 20\ndirect\n0.263720 0.518350 0.387259 Ba\n0.965079 0.917038 0.362693 Ba\n0.534923 0.082963 0.862693 Ba\n0.034922 0.082963 0.637307 Ba\n0.465078 0.917038 0.137307 Ba\n0.736280 0.481651 0.612741 Ba\n0.763721 0.518350 0.112741 Ba\n0.236280 0.481651 0.887259 Ba\n0.631646 0.243565 0.349591 Ir\n0.000000 0.000000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.131645 0.243565 0.150409 Ir\n0.368355 0.756436 0.650409 Ir\n0.868355 0.756436 0.849591 Ir\n0.838930 0.227503 0.475391 O\n0.661071 0.772498 0.975391 O\n0.526472 0.073694 0.651290 O\n0.067551 0.766840 0.725690 O\n0.026471 0.073693 0.848710 O\n0.338930 0.227503 0.024609 O\n0.161071 0.772498 0.524609 O\n0.135347 0.787425 0.959954 O\n0.364653 0.212576 0.459954 O\n0.864653 0.212576 0.040046 O\n0.635348 0.787425 0.540046 O\n0.728107 0.465572 0.846053 O\n0.771894 0.534429 0.346053 O\n0.271893 0.534429 0.153948 O\n0.228107 0.465572 0.653948 O\n0.567551 0.766840 0.774310 O\n0.932450 0.233162 0.274310 O\n0.432449 0.233161 0.225690 O\n0.473529 0.926307 0.348710 O\n0.973529 0.926308 0.151290 O\n",
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"elements": [
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],
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"density": 8.165222385281163,
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"volume": 523.0415274814195,
"volume_molar": 9.264205005348579,
"formula_full": "Ba8 Ir6 O20",
"formula_reduced": "Ba4Ir3O10",
"formula_anonymous": "A3B4C10",
"energy_above_hull": 2.6108871870588235,
"spacegroup": 14
}
]
}