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{
"id": "jvasp-64721",
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"updated_at": "2022-09-04T14:35:43.884895Z",
"structure_string": "Ba4 Nb1 Hg1\n1.0\n-0.000000 4.968883 4.968883\n4.968883 0.000000 4.968883\n4.968883 4.968883 -0.000000\nBa Nb Hg\n4 1 1\ndirect\n0.125039 0.624987 0.624987 Ba\n0.624987 0.624987 0.624987 Ba\n0.624987 0.125039 0.624987 Ba\n0.624987 0.624987 0.125039 Ba\n0.000000 0.000000 0.000000 Nb\n0.250000 0.250000 0.250000 Hg\n",
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"elements": [
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{
"id": "jvasp-66165",
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"updated_at": "2022-09-04T14:35:43.590266Z",
"structure_string": "Ba1 Nb1 Hg1\n1.0\n-0.000000 3.898353 3.898353\n3.898353 0.000000 3.898353\n3.898353 3.898353 -0.000000\nBa Nb Hg\n1 1 1\ndirect\n0.749999 0.749999 0.749999 Ba\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Hg\n",
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"elements": [
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"density_atomic": 0.025319071306662666,
"volume": 118.48775824611528,
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{
"id": "jvasp-65711",
"created_at": "2022-09-04T14:35:44.967440Z",
"updated_at": "2022-09-04T14:35:44.967459Z",
"structure_string": "Ba1 Na2 Hg1\n1.0\n4.183490 -0.000000 -0.000000\n0.000000 4.183490 -0.000000\n0.000000 0.000000 8.036710\nBa Na Hg\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.685436 Na\n0.000000 0.000000 0.314564 Na\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Na",
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],
"chemical_system": "Ba-Hg-Na",
"density": 4.532183923958307,
"density_atomic": 0.028438338779605686,
"volume": 140.65519195757545,
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"formula_full": "Ba1 Na2 Hg1",
"formula_reduced": "BaNa2Hg",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 123
},
{
"id": "jvasp-69208",
"created_at": "2022-09-04T14:35:49.108224Z",
"updated_at": "2022-09-04T14:35:49.108251Z",
"structure_string": "Ba1 Na1 Hg2\n1.0\n5.595588 0.000000 0.000000\n0.000000 5.595588 -0.000000\n0.000000 -0.000000 4.114227\nBa Na Hg\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Hg\n0.000000 0.500000 0.000000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Na",
"Hg"
],
"chemical_system": "Ba-Hg-Na",
"density": 7.2379678384117705,
"density_atomic": 0.03105133531594429,
"volume": 128.81893674782074,
"volume_molar": 19.39414424122283,
"formula_full": "Ba1 Na1 Hg2",
"formula_reduced": "BaNaHg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0161649999999999,
"spacegroup": 123
},
{
"id": "jvasp-65717",
"created_at": "2022-09-04T14:36:03.661623Z",
"updated_at": "2022-09-04T14:36:03.661648Z",
"structure_string": "Ba1 Na2 Hg1\n1.0\n4.184438 0.000000 0.000000\n0.000000 4.182853 0.000000\n0.000000 0.000000 8.034539\nBa Na Hg\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.685452 Na\n0.000000 0.000000 0.314548 Na\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Na",
"Hg"
],
"chemical_system": "Ba-Hg-Na",
"density": 4.533071726723441,
"density_atomic": 0.028443909523473972,
"volume": 140.62764461752033,
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"formula_full": "Ba1 Na2 Hg1",
"formula_reduced": "BaNa2Hg",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.500000000016378e-06,
"spacegroup": 123
},
{
"id": "jvasp-40260",
"created_at": "2022-09-04T14:38:01.053822Z",
"updated_at": "2022-09-04T14:38:01.053844Z",
"structure_string": "Ba1 Na1 Hg2\n1.0\n0.000000 3.976464 3.976464\n3.976464 0.000000 3.976464\n3.976464 3.976464 0.000000\nBa Na Hg\n1 1 2\ndirect\n0.249999 0.249999 0.249999 Ba\n0.749999 0.749999 0.749999 Na\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Na",
"Hg"
],
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"density": 7.414386110047021,
"density_atomic": 0.03180818074973217,
"volume": 125.75381256388516,
"volume_molar": 18.932679009159322,
"formula_full": "Ba1 Na1 Hg2",
"formula_reduced": "BaNaHg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-66475",
"created_at": "2022-09-04T14:36:18.576465Z",
"updated_at": "2022-09-04T14:36:18.576494Z",
"structure_string": "Ba1 Na1 Hg1\n1.0\n-0.000000 4.021650 4.021650\n4.021650 -0.000000 4.021650\n4.021650 4.021650 0.000000\nBa Na Hg\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ba",
"Na",
"Hg"
],
"chemical_system": "Ba-Hg-Na",
"density": 4.6068207527021166,
"density_atomic": 0.023061016362033136,
"volume": 130.08966963568426,
"volume_molar": 26.113943398932953,
"formula_full": "Ba1 Na1 Hg1",
"formula_reduced": "BaNaHg",
"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-65683",
"created_at": "2022-09-04T14:36:00.433085Z",
"updated_at": "2022-09-04T14:36:00.433109Z",
"structure_string": "Ba1 Na2 Hg1\n1.0\n4.183602 0.000000 0.000000\n0.000000 4.183602 0.000000\n0.000000 0.000000 8.038561\nBa Na Hg\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.185411 Na\n0.000000 0.000000 0.814589 Na\n0.500000 0.500000 0.000000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Na",
"Hg"
],
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"density": 4.530897715422767,
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"volume": 140.69512044853388,
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"formula_full": "Ba1 Na2 Hg1",
"formula_reduced": "BaNa2Hg",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.250000000003638e-05,
"spacegroup": 123
},
{
"id": "jvasp-66105",
"created_at": "2022-09-04T14:35:57.140008Z",
"updated_at": "2022-09-04T14:35:57.140032Z",
"structure_string": "Ba4 Hg1 Mo1\n1.0\n0.000000 4.959475 4.959475\n4.959475 0.000000 4.959475\n4.959475 4.959475 -0.000000\nBa Hg Mo\n4 1 1\ndirect\n0.125121 0.624960 0.624960 Ba\n0.624960 0.624960 0.624960 Ba\n0.624960 0.125121 0.624960 Ba\n0.624960 0.624960 0.125121 Ba\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Hg",
"Mo"
],
"chemical_system": "Ba-Hg-Mo",
"density": 5.757039085216765,
"density_atomic": 0.0245931488611139,
"volume": 243.97038516231063,
"volume_molar": 24.4870666786475,
"formula_full": "Ba4 Hg1 Mo1",
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"formula_anonymous": "ABC4",
"energy_above_hull": 0.7827023966666664,
"spacegroup": 216
},
{
"id": "jvasp-65335",
"created_at": "2022-09-04T14:36:22.378437Z",
"updated_at": "2022-09-04T14:36:22.378470Z",
"structure_string": "Ba1 Mn2 Hg1\n1.0\n4.691819 -0.000000 -0.000000\n-0.000000 4.691819 -0.000000\n0.000000 0.000000 4.801305\nBa Mn Hg\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Mn",
"Hg"
],
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"density": 7.035333520332626,
"density_atomic": 0.03784584417560422,
"volume": 105.69192171906782,
"volume_molar": 15.91229074467819,
"formula_full": "Ba1 Mn2 Hg1",
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"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-66217",
"created_at": "2022-09-04T14:35:59.579615Z",
"updated_at": "2022-09-04T14:35:59.579641Z",
"structure_string": "Ba4 Mn1 Hg1\n1.0\n-0.000000 4.949698 4.949698\n4.949698 0.000000 4.949698\n4.949698 4.949698 0.000000\nBa Mn Hg\n4 1 1\ndirect\n0.124756 0.625082 0.625082 Ba\n0.625082 0.625082 0.625082 Ba\n0.625082 0.124756 0.625082 Ba\n0.625082 0.625082 0.124756 Ba\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Hg\n",
"nsites": 6,
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"elements": [
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"Mn",
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],
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"density": 5.5104924884808035,
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"volume": 242.53035417870367,
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"formula_full": "Ba4 Mn1 Hg1",
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},
{
"id": "jvasp-81475",
"created_at": "2022-09-04T14:37:11.398273Z",
"updated_at": "2022-09-04T14:37:11.398291Z",
"structure_string": "Ba1 Mg1 Hg2\n1.0\n-10.802033 0.000001 -6.236557\n-7.170864 0.211441 -0.052813\n-6.090639 3.266777 -1.923817\nBa Mg Hg\n1 1 2\ndirect\n0.500000 -0.000000 -0.000000 Ba\n0.000000 0.000000 0.000000 Mg\n0.776707 -0.000001 -0.000000 Hg\n0.223293 -0.000000 -0.000000 Hg\n",
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"elements": [
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"formula_full": "Ba1 Mg1 Hg2",
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"formula_anonymous": "ABC2",
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"spacegroup": 71
}
]
}