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{
"id": "jvasp-56902",
"created_at": "2022-09-04T14:36:49.710360Z",
"updated_at": "2022-09-04T14:36:49.710391Z",
"structure_string": "Ba1 Si6 N8\n1.0\n4.540896 -0.000000 1.791625\n1.900885 6.095403 1.832475\n0.003002 0.003757 6.642683\nBa Si N\n1 6 8\ndirect\n0.168171 0.000000 -0.000000 Ba\n0.812493 0.540720 0.137669 Si\n0.490882 0.459280 0.862330 Si\n0.490883 0.862330 0.459280 Si\n0.812492 0.137670 0.540719 Si\n0.018411 0.627914 0.627914 Si\n0.274239 0.372086 0.372086 Si\n0.984031 0.317514 0.317513 N\n0.500886 0.119118 0.478940 N\n0.098945 0.880882 0.521060 N\n0.709194 0.785546 0.214454 N\n0.500887 0.478940 0.119117 N\n0.098944 0.521060 0.880882 N\n0.709193 0.214454 0.785545 N\n0.619058 0.682486 0.682486 N\n",
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{
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"structure_string": "Ba1 Si3 Pt1\n1.0\n4.479724 0.000000 -0.000000\n0.000000 4.479724 0.000000\n-2.239862 -2.239862 5.063674\nBa Si Pt\n1 3 1\ndirect\n0.601701 0.601701 0.203404 Ba\n0.994504 0.994504 0.989009 Si\n0.856371 0.356372 0.712742 Si\n0.356372 0.856371 0.712742 Si\n0.249849 0.249849 0.499699 Pt\n",
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"formula_full": "Ba1 Si3 Pt1",
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},
{
"id": "jvasp-92702",
"created_at": "2022-09-04T14:36:15.730705Z",
"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",
"nsites": 5,
"nelements": 3,
"elements": [
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"density": 5.307859976899784,
"density_atomic": 0.04872612628570602,
"volume": 102.61435458017863,
"volume_molar": 12.359161745567727,
"formula_full": "Ba1 Si3 Pd1",
"formula_reduced": "BaSi3Pd",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.210113494,
"spacegroup": 107
},
{
"id": "jvasp-65601",
"created_at": "2022-09-04T14:35:50.739265Z",
"updated_at": "2022-09-04T14:35:50.739296Z",
"structure_string": "Ba1 Si2 Rh1\n1.0\n4.230069 0.000000 0.000000\n0.000000 4.230069 -0.000000\n0.000000 0.000000 4.890054\nBa Si Rh\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 4,
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"elements": [
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"density": 5.625017358002137,
"density_atomic": 0.04571423254993754,
"volume": 87.50010176000352,
"volume_molar": 13.173448232826622,
"formula_full": "Ba1 Si2 Rh1",
"formula_reduced": "BaSi2Rh",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.3124240425,
"spacegroup": 123
},
{
"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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],
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"density": 5.442185021584717,
"density_atomic": 0.0437100864279872,
"volume": 91.51205881484675,
"volume_molar": 13.777462485510148,
"formula_full": "Ba1 Si2 Pd1",
"formula_reduced": "BaSi2Pd",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-69154",
"created_at": "2022-09-04T14:36:12.793541Z",
"updated_at": "2022-09-04T14:36:12.793558Z",
"structure_string": "Ba1 Si2 P1\n1.0\n-2.152061 2.152061 5.267382\n2.152061 -2.152061 5.267382\n2.152061 2.152061 -5.267382\nBa Si P\n1 2 1\ndirect\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.750000 0.250000 0.500000 P\n",
"nsites": 4,
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"elements": [
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"density": 3.819854774731863,
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"volume": 97.58070715547092,
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"formula_full": "Ba1 Si2 P1",
"formula_reduced": "BaSi2P",
"formula_anonymous": "ABC2",
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"spacegroup": 139
},
{
"id": "jvasp-69370",
"created_at": "2022-09-04T14:35:48.758051Z",
"updated_at": "2022-09-04T14:35:48.758080Z",
"structure_string": "Ba1 Si2 Mo1\n1.0\n4.436456 0.000000 -0.000000\n-0.000000 4.436456 0.000000\n-0.000000 0.000000 4.450167\nBa Si Mo\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Si\n0.000000 0.500000 0.000000 Si\n0.000000 0.000000 0.500000 Mo\n",
"nsites": 4,
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],
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"density": 5.487265575158228,
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"volume": 87.58881810540247,
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"formula_full": "Ba1 Si2 Mo1",
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"spacegroup": 123
},
{
"id": "jvasp-68996",
"created_at": "2022-09-04T14:36:11.880288Z",
"updated_at": "2022-09-04T14:36:11.880307Z",
"structure_string": "Ba1 Si2 Ir1\n1.0\n4.332930 0.000000 0.000000\n0.000000 4.332930 0.000000\n0.000000 -0.000000 4.656980\nBa Si Ir\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Ir\n",
"nsites": 4,
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"elements": [
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"Ir"
],
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"density": 7.325679381262431,
"density_atomic": 0.04575012370463965,
"volume": 87.4314575808316,
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"formula_full": "Ba1 Si2 Ir1",
"formula_reduced": "BaSi2Ir",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-68973",
"created_at": "2022-09-04T14:36:03.427881Z",
"updated_at": "2022-09-04T14:36:03.427901Z",
"structure_string": "Ba1 Si2 Br1\n1.0\n-2.137920 2.137920 6.423515\n2.137920 -2.137920 6.423515\n2.137920 2.137920 -6.423515\nBa Si Br\n1 2 1\ndirect\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.750000 0.250000 0.500000 Br\n",
"nsites": 4,
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"elements": [
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],
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"density": 3.865762337384221,
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"volume": 117.43988953903717,
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"formula_full": "Ba1 Si2 Br1",
"formula_reduced": "BaSi2Br",
"formula_anonymous": "ABC2",
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"spacegroup": 139
},
{
"id": "jvasp-69275",
"created_at": "2022-09-04T14:36:18.269263Z",
"updated_at": "2022-09-04T14:36:18.269287Z",
"structure_string": "Ba1 Si2 Br1\n1.0\n4.260626 0.000000 -0.000000\n0.000000 4.260626 0.000000\n-0.000000 -0.000000 6.501962\nBa Si Br\n1 2 1\ndirect\n0.500001 0.500001 0.500000 Ba\n0.000000 0.500001 0.000000 Si\n0.500001 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Br\n",
"nsites": 4,
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},
{
"id": "jvasp-14901",
"created_at": "2022-09-04T14:36:47.417918Z",
"updated_at": "2022-09-04T14:36:47.417928Z",
"structure_string": "Ba1 Si2\n1.0\n2.049029 -3.549022 -0.000000\n2.049029 3.549022 0.000000\n0.000000 -0.000000 5.376213\nBa Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.566689 Si\n0.333333 0.666667 0.433310 Si\n",
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"elements": [
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},
{
"id": "jvasp-36412",
"created_at": "2022-09-04T14:37:19.812939Z",
"updated_at": "2022-09-04T14:37:19.812957Z",
"structure_string": "Ba1 Si2\n1.0\n4.813375 0.000000 -0.000000\n-0.000000 4.813375 0.000000\n-2.406688 -2.406688 4.430977\nBa Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.623608 0.623608 0.247214 Si\n0.376393 0.376393 0.752787 Si\n",
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]
}