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{
"id": "jvasp-35473",
"created_at": "2022-09-04T14:37:42.867375Z",
"updated_at": "2022-09-04T14:37:42.867392Z",
"structure_string": "Hg1 P1 Pd5\n1.0\n3.982279 -0.000000 -0.000000\n-0.000000 3.982279 -0.000000\n0.000000 0.000000 7.098961\nHg P Pd\n1 1 5\ndirect\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.500000 P\n0.000000 0.500000 0.302040 Pd\n0.000000 0.500000 0.697960 Pd\n0.500000 0.000000 0.302040 Pd\n0.500000 0.000000 0.697960 Pd\n0.000000 0.000000 0.000000 Pd\n",
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{
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"created_at": "2022-09-04T14:37:47.339114Z",
"updated_at": "2022-09-04T14:37:47.339134Z",
"structure_string": "Hg1 P1 Pt5\n1.0\n3.977159 -0.000000 -0.000000\n0.000000 3.977159 0.000000\n0.000000 0.000000 7.259133\nHg P Pt\n1 1 5\ndirect\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.500000 P\n0.000000 0.500000 0.301952 Pt\n0.000000 0.500000 0.698048 Pt\n0.500000 0.000000 0.301952 Pt\n0.500000 0.000000 0.698048 Pt\n0.000000 0.000000 0.000000 Pt\n",
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{
"id": "jvasp-51108",
"created_at": "2022-09-04T14:36:34.732137Z",
"updated_at": "2022-09-04T14:36:34.732164Z",
"structure_string": "Hg1 P1 Rh1\n1.0\n-0.000000 3.121134 3.121134\n3.121134 0.000000 3.121134\n3.121134 3.121134 -0.000000\nHg P Rh\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 P\n0.499999 0.499999 0.499999 Rh\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Hg-P-Rh",
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"volume": 60.80891293361287,
"volume_molar": 12.206661104960043,
"formula_full": "Hg1 P1 Rh1",
"formula_reduced": "HgPRh",
"formula_anonymous": "ABC",
"energy_above_hull": 1.5397477000000002,
"spacegroup": 216
},
{
"id": "jvasp-51104",
"created_at": "2022-09-04T14:36:08.086272Z",
"updated_at": "2022-09-04T14:36:08.086297Z",
"structure_string": "Hg1 P2 Se1\n1.0\n0.000000 3.395665 3.395665\n3.395665 -0.000000 3.395665\n3.395665 3.395665 -0.000000\nHg P Se\n1 2 1\ndirect\n0.499999 0.499999 0.499999 Hg\n0.000000 0.000000 0.000000 P\n0.749999 0.749999 0.749999 P\n0.250000 0.250000 0.250000 Se\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Hg-P-Se",
"density": 7.241560213420329,
"density_atomic": 0.051080540123978696,
"volume": 78.30770759846142,
"volume_molar": 11.789500943771406,
"formula_full": "Hg1 P2 Se1",
"formula_reduced": "HgP2Se",
"formula_anonymous": "ABC2",
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"spacegroup": 216
},
{
"id": "jvasp-31155",
"created_at": "2022-09-04T14:38:28.945695Z",
"updated_at": "2022-09-04T14:38:28.945720Z",
"structure_string": "Hg1 Pb1 F6\n1.0\n6.100253 -0.019188 -0.012774\n3.817151 4.758446 -0.012774\n3.817151 1.824113 4.394950\nHg Pb F\n1 1 6\ndirect\n0.499999 0.500000 0.500001 Hg\n0.000000 0.000000 0.000000 Pb\n0.063453 0.408886 0.763180 F\n0.408885 0.763180 0.063455 F\n0.763179 0.063453 0.408887 F\n0.236819 0.936546 0.591115 F\n0.591114 0.236819 0.936547 F\n0.936545 0.591114 0.236822 F\n",
"nsites": 8,
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"elements": [
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"F"
],
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"density": 6.7593493726812675,
"density_atomic": 0.06241054954845853,
"volume": 128.18345708986936,
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"formula_full": "Hg1 Pb1 F6",
"formula_reduced": "HgPbF6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 148
},
{
"id": "jvasp-111045",
"created_at": "2022-09-04T14:38:37.188628Z",
"updated_at": "2022-09-04T14:38:37.188655Z",
"structure_string": "Hg1 Pb2\n1.0\n3.559696 0.081742 0.176080\n1.722057 3.116511 0.176080\n-0.440994 -0.267035 8.122066\nHg Pb\n1 2\ndirect\n0.000000 0.000000 0.000000 Hg\n0.667474 0.667472 0.674084 Pb\n0.332529 0.332528 0.325916 Pb\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Hg-Pb",
"density": 11.437879063730833,
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"volume": 89.28359137897999,
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"formula_full": "Hg1 Pb2",
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"formula_anonymous": "AB2",
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{
"id": "jvasp-26342",
"created_at": "2022-09-04T14:38:28.820913Z",
"updated_at": "2022-09-04T14:38:28.820939Z",
"structure_string": "Hg1 Pb2 Cl2 O2\n1.0\n3.793530 -0.000034 1.099267\n1.483365 5.742831 1.976133\n-0.002534 -0.035645 7.104249\nHg Pb Cl O\n1 2 2 2\ndirect\n-0.000000 -0.000000 0.000000 Hg\n0.819310 0.611106 0.750283 Pb\n0.180690 0.388895 0.249717 Pb\n0.430201 0.795541 0.344070 Cl\n0.569799 0.204460 0.655930 Cl\n0.193279 0.680292 0.933160 O\n0.806720 0.319709 0.066840 O\n",
"nsites": 7,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Hg-O-Pb",
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"density_atomic": 0.045162518583100886,
"volume": 154.9957845490772,
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"formula_full": "Hg1 Pb2 Cl2 O2",
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"formula_anonymous": "AB2C2D2",
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"spacegroup": 12
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{
"id": "jvasp-29371",
"created_at": "2022-09-04T14:37:01.219533Z",
"updated_at": "2022-09-04T14:37:01.219544Z",
"structure_string": "Hg1 Pb2 Cl2 O2\n1.0\n3.793555 -0.000033 1.099273\n1.483441 5.742755 1.975916\n-0.002546 -0.035937 7.104328\nHg Pb Cl O\n1 2 2 2\ndirect\n-0.000001 0.000001 0.000000 Hg\n0.819312 0.611087 0.750293 Pb\n0.180685 0.388912 0.249708 Pb\n0.430209 0.795525 0.344068 Cl\n0.569788 0.204475 0.655933 Cl\n0.193278 0.680279 0.933173 O\n0.806720 0.319719 0.066828 O\n",
"nsites": 7,
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"elements": [
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"volume": 154.99822415879402,
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"formula_full": "Hg1 Pb2 Cl2 O2",
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"formula_anonymous": "AB2C2D2",
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"spacegroup": 12
},
{
"id": "jvasp-104737",
"created_at": "2022-09-04T14:38:47.771482Z",
"updated_at": "2022-09-04T14:38:47.771515Z",
"structure_string": "Hg1 Pb3\n1.0\n3.628746 0.000000 -0.000000\n0.000000 3.628746 -0.000000\n-0.000000 0.000000 9.090867\nHg Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500001 0.500001 0.238015 Pb\n0.500001 0.500001 0.761985 Pb\n0.000000 -0.000000 0.500000 Pb\n",
"nsites": 4,
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"elements": [
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"volume": 119.70669605103112,
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"formula_full": "Hg1 Pb3",
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"formula_anonymous": "AB3",
"energy_above_hull": 0.1608272133333333,
"spacegroup": 123
},
{
"id": "jvasp-38839",
"created_at": "2022-09-04T14:37:59.447113Z",
"updated_at": "2022-09-04T14:37:59.447153Z",
"structure_string": "Hg1 Pd2 Au1\n1.0\n0.000000 3.258026 3.258026\n3.258026 0.000000 3.258026\n3.258026 3.258026 -0.000000\nHg Pd Au\n1 2 1\ndirect\n0.750001 0.750001 0.750001 Hg\n0.000000 0.000000 0.000000 Pd\n0.500001 0.500001 0.500001 Pd\n0.249999 0.249999 0.249999 Au\n",
"nsites": 4,
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"formula_full": "Hg1 Pd2 Au1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-40954",
"created_at": "2022-09-04T14:37:36.803196Z",
"updated_at": "2022-09-04T14:37:36.803215Z",
"structure_string": "Hg1 Pd3\n1.0\n4.044363 -0.000000 0.000000\n-0.000000 4.044363 -0.000000\n-0.000000 0.000000 4.044363\nHg Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n",
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"formula_full": "Hg1 Pd3",
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},
{
"id": "jvasp-94858",
"created_at": "2022-09-04T14:36:34.054540Z",
"updated_at": "2022-09-04T14:36:34.054564Z",
"structure_string": "Hg1 Pd5 Se1\n1.0\n4.066825 0.000000 -0.000000\n-0.000000 4.066825 0.000000\n-0.000000 -0.000000 7.204922\nHg Pd Se\n1 5 1\ndirect\n0.500001 0.500001 0.000000 Hg\n0.000000 0.000000 0.000000 Pd\n0.500001 0.000000 0.715218 Pd\n0.000000 0.500001 0.715218 Pd\n0.500001 0.000000 0.284781 Pd\n0.000000 0.500001 0.284781 Pd\n0.000000 0.000000 0.500000 Se\n",
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"formula_full": "Hg1 Pd5 Se1",
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"formula_anonymous": "ABC5",
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]
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