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{
"id": "jvasp-92702",
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"updated_at": "2022-09-04T14:36:15.730718Z",
"structure_string": "Ba1 Si3 Pd1\n1.0\n4.470384 -0.000000 -0.000000\n-0.000000 4.470384 -0.000000\n-2.235192 -2.235192 5.134740\nBa Si Pd\n1 3 1\ndirect\n0.615273 0.615273 0.230547 Ba\n0.002686 0.002686 0.005373 Si\n0.868807 0.368808 0.737615 Si\n0.368808 0.868807 0.737615 Si\n0.261125 0.261125 0.522250 Pd\n",
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{
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"structure_string": "Ba4 Si4 Pd4\n1.0\n6.730247 -0.000000 0.000000\n0.000000 6.730247 0.000000\n-0.000000 -0.000000 6.730247\nBa Si Pd\n4 4 4\ndirect\n0.366497 0.866498 0.633503 Ba\n0.866498 0.633503 0.366497 Ba\n0.633503 0.366497 0.866498 Ba\n0.133503 0.133503 0.133503 Ba\n0.657291 0.157290 0.342710 Si\n0.157290 0.342710 0.657291 Si\n0.342710 0.657291 0.157290 Si\n0.842710 0.842710 0.842710 Si\n0.092978 0.592978 0.907022 Pd\n0.592978 0.907022 0.092978 Pd\n0.907022 0.092978 0.592978 Pd\n0.407022 0.407022 0.407022 Pd\n",
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"spacegroup": 198
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{
"id": "jvasp-69135",
"created_at": "2022-09-04T14:36:11.915980Z",
"updated_at": "2022-09-04T14:36:11.916005Z",
"structure_string": "Ba1 Si2 Pd1\n1.0\n4.317474 0.000000 0.000000\n0.000000 4.317474 -0.000000\n0.000000 -0.000000 4.909292\nBa Si Pd\n1 2 1\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 4,
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"elements": [
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"volume": 91.51205881484675,
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"formula_full": "Ba1 Si2 Pd1",
"formula_reduced": "BaSi2Pd",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-66502",
"created_at": "2022-09-04T14:36:03.343975Z",
"updated_at": "2022-09-04T14:36:03.343997Z",
"structure_string": "Ba4 Si1 Pd1\n1.0\n-0.000000 4.803817 4.803817\n4.803817 -0.000000 4.803817\n4.803817 4.803817 -0.000000\nBa Si Pd\n4 1 1\ndirect\n0.124303 0.625232 0.625232 Ba\n0.625232 0.625232 0.625232 Ba\n0.625232 0.124303 0.625232 Ba\n0.625232 0.625232 0.124303 Ba\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"volume": 221.7120817925066,
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"formula_full": "Ba4 Si1 Pd1",
"formula_reduced": "Ba4SiPd",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.7983546966666666,
"spacegroup": 216
},
{
"id": "jvasp-16456",
"created_at": "2022-09-04T14:38:02.654055Z",
"updated_at": "2022-09-04T14:38:02.654081Z",
"structure_string": "Ba1 Sn3 Pd1\n1.0\n4.616811 -0.000000 -1.845137\n-0.737420 4.557538 -1.845137\n-0.020121 -0.023637 6.648203\nBa Sn Pd\n1 3 1\ndirect\n0.000220 0.000220 0.000440 Ba\n0.749434 0.249434 0.498866 Sn\n0.412850 0.412849 0.825697 Sn\n0.249434 0.749434 0.498866 Sn\n0.650064 0.650064 0.300128 Pd\n",
"nsites": 5,
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"elements": [
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],
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"density": 7.141455513018572,
"density_atomic": 0.035846390464660344,
"volume": 139.48405781411432,
"volume_molar": 16.799852598651487,
"formula_full": "Ba1 Sn3 Pd1",
"formula_reduced": "BaSn3Pd",
"formula_anonymous": "ABC3",
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"spacegroup": 107
},
{
"id": "jvasp-63968",
"created_at": "2022-09-04T14:35:51.757827Z",
"updated_at": "2022-09-04T14:35:51.757851Z",
"structure_string": "Ba4 Sn1 Pd1\n1.0\n-0.000000 4.873899 4.873899\n4.873899 -0.000000 4.873899\n4.873899 4.873899 0.000000\nBa Sn Pd\n4 1 1\ndirect\n0.124778 0.625074 0.625074 Ba\n0.625074 0.625074 0.625074 Ba\n0.625074 0.124778 0.625074 Ba\n0.625074 0.625074 0.124778 Ba\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 6,
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"elements": [
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],
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"volume": 231.55788348545997,
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"formula_full": "Ba4 Sn1 Pd1",
"formula_reduced": "Ba4SnPd",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-66155",
"created_at": "2022-09-04T14:36:10.270816Z",
"updated_at": "2022-09-04T14:36:10.270845Z",
"structure_string": "Ba4 Ta1 Pd1\n1.0\n-0.000000 4.826250 4.826250\n4.826250 0.000000 4.826250\n4.826250 4.826250 0.000000\nBa Ta Pd\n4 1 1\ndirect\n0.125883 0.624705 0.624705 Ba\n0.624705 0.624705 0.624705 Ba\n0.624705 0.125883 0.624705 Ba\n0.624705 0.624705 0.125883 Ba\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 6,
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"elements": [
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"volume": 224.83268117578123,
"volume_molar": 22.56623422481261,
"formula_full": "Ba4 Ta1 Pd1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-65513",
"created_at": "2022-09-04T14:36:09.174081Z",
"updated_at": "2022-09-04T14:36:09.174097Z",
"structure_string": "Ba1 Tc1 Pd2\n1.0\n3.298298 0.000000 0.000000\n-0.000000 3.298298 -0.000000\n0.000000 0.000000 7.669572\nBa Tc Pd\n1 1 2\ndirect\n0.500000 0.500000 0.756297 Ba\n0.000000 0.000000 0.420672 Tc\n0.000000 0.000000 0.061983 Pd\n0.500000 0.500000 0.261049 Pd\n",
"nsites": 4,
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"elements": [
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"Tc",
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],
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"density": 8.919449698418592,
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"volume": 83.43550746105645,
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"formula_full": "Ba1 Tc1 Pd2",
"formula_reduced": "BaTcPd2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.2216197175000003,
"spacegroup": 99
},
{
"id": "jvasp-66295",
"created_at": "2022-09-04T14:35:50.123082Z",
"updated_at": "2022-09-04T14:35:50.123115Z",
"structure_string": "Ba4 Tc1 Pd1\n1.0\n0.000000 4.790872 4.790872\n4.790872 0.000000 4.790872\n4.790872 4.790872 0.000000\nBa Tc Pd\n4 1 1\ndirect\n0.125379 0.624873 0.624873 Ba\n0.624873 0.624873 0.624873 Ba\n0.624873 0.125379 0.624873 Ba\n0.624873 0.624873 0.125379 Ba\n0.000000 0.000000 0.000000 Tc\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 6,
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],
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"density": 5.691019157392388,
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"volume": 219.9245433859623,
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"formula_full": "Ba4 Tc1 Pd1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-69332",
"created_at": "2022-09-04T14:36:04.865660Z",
"updated_at": "2022-09-04T14:36:04.865681Z",
"structure_string": "Ba1 Te1 Pd2\n1.0\n4.827441 0.000000 0.000000\n0.000000 4.827441 -0.000000\n0.000000 -0.000000 4.222185\nBa Te Pd\n1 1 2\ndirect\n0.000000 0.000000 0.500001 Ba\n0.500000 0.500000 0.500001 Te\n0.500000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n",
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"volume": 98.39458713552936,
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"formula_full": "Ba1 Te1 Pd2",
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"spacegroup": 123
},
{
"id": "jvasp-115606",
"created_at": "2022-09-04T14:38:47.367649Z",
"updated_at": "2022-09-04T14:38:47.367674Z",
"structure_string": "Ba1 Te1 Pd1\n1.0\n3.351107 -0.000000 0.000000\n-0.000000 3.351107 -0.000000\n0.000000 -0.000000 8.804653\nBa Te Pd\n1 1 1\ndirect\n0.000000 0.000000 0.373534 Ba\n0.000000 0.000000 -0.011010 Te\n0.000000 0.000000 0.687924 Pd\n",
"nsites": 3,
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"formula_full": "Ba1 Te1 Pd1",
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},
{
"id": "jvasp-115607",
"created_at": "2022-09-04T14:38:45.503820Z",
"updated_at": "2022-09-04T14:38:45.503836Z",
"structure_string": "Ba1 Te1 Pd1\n1.0\n0.000000 3.592167 3.592167\n3.592167 0.000000 3.592167\n3.592167 3.592167 0.000000\nBa Te Pd\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Te\n0.750000 0.750000 0.750000 Pd\n",
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"formula_full": "Ba1 Te1 Pd1",
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"formula_anonymous": "ABC",
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}
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}