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{
"id": "mp-1195948",
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{
"id": "mp-996958",
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"density": 4.216910870486556,
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"formula_full": "Ag2 H2 O4",
"formula_reduced": "AgHO2",
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{
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"created_at": "2022-09-04T14:45:16.034339Z",
"structure_string": "Ag4 Hg4 S4 I4\n1.0\n7.265918 0.000000 0.000000\n0.000000 7.882773 0.000000\n0.000000 0.000000 8.791262\nAg Hg S I\n4 4 4 4\ndirect\n0.094143 0.172082 0.393416 Ag\n0.594143 0.327918 0.606584 Ag\n0.405857 0.827918 0.893416 Ag\n0.905857 0.672082 0.106584 Ag\n0.249849 0.266554 0.988372 Hg\n0.250151 0.733446 0.488373 Hg\n0.750151 0.766554 0.511628 Hg\n0.749849 0.233446 0.011628 Hg\n0.001788 0.356159 0.149912 S\n0.498212 0.643841 0.649912 S\n0.998212 0.856159 0.350088 S\n0.501788 0.143841 0.850088 S\n0.007331 0.877801 0.860757 I\n0.507331 0.622199 0.139243 I\n0.492669 0.122199 0.360757 I\n0.992669 0.377801 0.639243 I\n",
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{
"id": "mp-558446",
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"structure_string": "Ag4 Hg4 S4 I4\n1.0\n4.685474 0.000000 0.000000\n0.000000 10.161083 0.000000\n0.000000 0.000000 10.370884\nAg Hg S I\n4 4 4 4\ndirect\n0.000000 0.208266 0.427923 Ag\n0.000000 0.791734 0.927923 Ag\n0.000000 0.791734 0.572077 Ag\n0.000000 0.208266 0.072077 Ag\n0.500000 0.236980 0.750000 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.763020 0.250000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.261321 0.516693 S\n0.500000 0.738679 0.483307 S\n0.500000 0.261321 0.983307 S\n0.500000 0.738679 0.016693 S\n0.000000 0.537424 0.750000 I\n0.000000 0.995375 0.250000 I\n0.000000 0.462576 0.250000 I\n0.000000 0.004625 0.750000 I\n",
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"density": 6.2880241129071415,
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"volume": 493.75250024985075,
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"formula_full": "Ag4 Hg4 S4 I4",
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"updated_at": "2021-11-28T01:36:21.682000Z",
"spacegroup": 51
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{
"id": "mp-560067",
"created_at": "2022-09-04T14:41:15.784633Z",
"structure_string": "Ag4 Hg4 S4 Br4\n1.0\n4.677544 0.000000 0.000000\n0.000000 9.804695 0.000000\n0.000000 0.000000 9.963082\nAg Hg S Br\n4 4 4 4\ndirect\n0.000000 0.209328 0.415212 Ag\n0.000000 0.790672 0.584788 Ag\n0.000000 0.209328 0.084788 Ag\n0.000000 0.790672 0.915212 Ag\n0.500000 0.229300 0.750000 Hg\n0.500000 0.770700 0.250000 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.254252 0.991671 S\n0.500000 0.745748 0.008329 S\n0.500000 0.745748 0.491671 S\n0.500000 0.254252 0.508329 S\n0.000000 0.012433 0.750000 Br\n0.000000 0.535219 0.750000 Br\n0.000000 0.464781 0.250000 Br\n0.000000 0.987567 0.250000 Br\n",
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"elements": [
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"density": 6.111590113044165,
"density_atomic": 0.03501662684136063,
"volume": 456.92579335201015,
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"formula_full": "Ag4 Hg4 S4 Br4",
"formula_reduced": "AgHgSBr",
"formula_anonymous": "ABCD",
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{
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"structure_string": "Ag1 Hg1 Pd2\n1.0\n0.000000 3.267248 3.267248\n3.267248 0.000000 3.267248\n3.267248 3.267248 0.000000\nAg Hg Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Hg\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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"formula_full": "Ag1 Hg1 Pd2",
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"updated_at": "2021-11-28T01:34:45.406000Z",
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{
"id": "mp-997000",
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"structure_string": "Ag2 Hg2 O4\n1.0\n4.067500 0.000000 0.000000\n-0.050327 5.459148 0.000000\n-0.529664 -0.224100 5.915820\nAg Hg O\n2 2 4\ndirect\n0.500000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.500000 Hg\n0.000000 0.500000 0.000000 Hg\n0.701770 0.716380 0.790780 O\n0.660870 0.788110 0.293470 O\n0.298230 0.283620 0.209220 O\n0.339130 0.211890 0.706530 O\n",
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{
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{
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{
"id": "mp-1229053",
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"structure_string": "Ag2 Hg2 As2 O8\n1.0\n0.000000 5.507378 6.155960\n3.159824 0.000000 6.155960\n3.159824 5.507378 0.000000\nAg Hg As O\n2 2 2 8\ndirect\n0.686810 0.813190 0.686810 Ag\n0.436810 0.563190 0.436810 Ag\n0.060678 0.439322 0.060678 Hg\n0.810678 0.189322 0.810678 Hg\n0.379023 0.120977 0.379023 As\n0.129023 0.870977 0.129023 As\n0.052758 0.285862 0.500907 O\n0.387352 0.263991 0.557472 O\n0.500907 0.160473 0.052758 O\n0.557472 0.791185 0.387352 O\n0.458815 0.692528 0.986009 O\n0.089527 0.749093 0.964138 O\n0.986009 0.862648 0.458815 O\n0.964138 0.197242 0.089527 O\n",
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{
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{
"id": "mp-567890",
"created_at": "2022-09-04T14:39:18.659347Z",
"structure_string": "Ag6 Hg18 As12 Cl18\n1.0\n4.693023 12.584400 0.000000\n-4.693023 12.584400 0.000000\n0.000000 8.459627 12.619035\nAg Hg As Cl\n6 18 12 18\ndirect\n0.655421 0.344579 0.750000 Ag\n0.609095 0.053765 0.274390 Ag\n0.053765 0.609095 0.774390 Ag\n0.344579 0.655421 0.250000 Ag\n0.390905 0.946235 0.725610 Ag\n0.946235 0.390905 0.225610 Ag\n0.334484 0.335643 0.498402 Hg\n0.799681 0.200319 0.250000 Hg\n0.456762 0.880912 0.250773 Hg\n0.167405 0.170199 0.999238 Hg\n0.832595 0.829801 0.000762 Hg\n0.880912 0.456762 0.750773 Hg\n0.543238 0.119088 0.749227 Hg\n0.665516 0.664357 0.501598 Hg\n0.829801 0.832595 0.500762 Hg\n0.000000 0.000000 0.500000 Hg\n0.200319 0.799681 0.750000 Hg\n0.170199 0.167405 0.499238 Hg\n0.119088 0.543238 0.249227 Hg\n0.500000 0.500000 0.500000 Hg\n0.335643 0.334484 0.998402 Hg\n0.500000 0.500000 0.000000 Hg\n0.664357 0.665516 0.001598 Hg\n0.000000 0.000000 0.000000 Hg\n0.126916 0.411026 0.446640 As\n0.873084 0.588974 0.553360 As\n0.069649 0.796850 0.948712 As\n0.588974 0.873084 0.053360 As\n0.456988 0.743769 0.448227 As\n0.256231 0.543012 0.051773 As\n0.203150 0.930351 0.551288 As\n0.543012 0.256231 0.551773 As\n0.743769 0.456988 0.948227 As\n0.411026 0.126916 0.946640 As\n0.796850 0.069649 0.448712 As\n0.930351 0.203150 0.051288 As\n0.617228 0.853051 0.758482 Cl\n0.000000 0.500000 0.000000 Cl\n0.652641 0.499420 0.251325 Cl\n0.103838 0.124844 0.748925 Cl\n0.896162 0.875156 0.251075 Cl\n0.321396 0.801443 0.063100 Cl\n0.678604 0.198557 0.936900 Cl\n0.801443 0.321396 0.563100 Cl\n0.853051 0.617228 0.258482 Cl\n0.499420 0.652641 0.751325 Cl\n0.347359 0.500580 0.748675 Cl\n0.382772 0.146949 0.241518 Cl\n0.500000 0.000000 0.500000 Cl\n0.198557 0.678604 0.436900 Cl\n0.124844 0.103838 0.248925 Cl\n0.500580 0.347359 0.248675 Cl\n0.146949 0.382772 0.741518 Cl\n0.875156 0.896162 0.751075 Cl\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Ag",
"Hg",
"As",
"Cl"
],
"chemical_system": "Ag-As-Cl-Hg",
"density": 6.456012730047433,
"density_atomic": 0.0362286726460396,
"volume": 1490.5321132681106,
"volume_molar": 16.62258183963116,
"formula_full": "Ag6 Hg18 As12 Cl18",
"formula_reduced": "AgHg3As2Cl3",
"formula_anonymous": "AB2C3D3",
"energy": -142.18159086,
"energy_per_atom": -2.6329924233333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.12959086,
"band_gap": 0.8397,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001702,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.327000Z",
"spacegroup": 15
}
]
}