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{
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{
"id": "jvasp-106853",
"created_at": "2022-09-04T14:36:49.752362Z",
"updated_at": "2022-09-04T14:36:49.752388Z",
"structure_string": "Ag2 Hg1 I4\n1.0\n5.850075 0.020622 -5.210794\n-1.163074 5.733329 -5.210794\n-0.016798 -0.020622 7.834249\nAg Hg I\n2 1 4\ndirect\n0.749999 0.250000 0.500000 Ag\n0.250000 0.750000 0.500001 Ag\n0.500000 0.500000 0.000000 Hg\n0.343597 0.889240 0.000001 I\n0.110760 0.110761 0.454357 I\n0.889239 0.343596 0.000000 I\n0.656403 0.656403 0.545643 I\n",
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{
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"created_at": "2022-09-04T14:38:34.804381Z",
"updated_at": "2022-09-04T14:38:34.804402Z",
"structure_string": "Ag2 Hg7 P8 I6\n1.0\n8.403794 0.003253 1.383295\n1.196005 8.474076 1.507388\n0.017036 0.000602 8.689782\nAg Hg P I\n2 7 8 6\ndirect\n0.500000 -0.000000 0.500000 Ag\n0.500000 0.500000 -0.000000 Ag\n0.235012 0.730640 0.366275 Hg\n0.869263 0.728879 0.728878 Hg\n0.764989 0.269360 0.633724 Hg\n0.130737 0.271121 0.271121 Hg\n0.764989 0.633724 0.269360 Hg\n0.000000 0.000000 0.000000 Hg\n0.235012 0.366276 0.730639 Hg\n0.741378 0.915239 0.915238 P\n0.577890 0.078273 0.761549 P\n0.422111 0.238450 0.921726 P\n0.577890 0.761550 0.078273 P\n0.065596 0.562140 0.562139 P\n0.934404 0.437860 0.437860 P\n0.422111 0.921727 0.238450 P\n0.258622 0.084761 0.084761 P\n0.150767 0.034763 0.639181 I\n0.849234 0.360818 0.965236 I\n0.533756 0.646466 0.646466 I\n0.150767 0.639182 0.034763 I\n0.849234 0.965237 0.360818 I\n0.466245 0.353534 0.353534 I\n",
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],
"chemical_system": "Ag-Hg-I-P",
"density": 7.057409413708405,
"density_atomic": 0.03718088319475432,
"volume": 618.5974625596027,
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"formula_full": "Ag2 Hg7 P8 I6",
"formula_reduced": "Ag2Hg7(P4I3)2",
"formula_anonymous": "A2B6C7D8",
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"spacegroup": 12
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{
"id": "jvasp-57828",
"created_at": "2022-09-04T14:37:16.232008Z",
"updated_at": "2022-09-04T14:37:16.232025Z",
"structure_string": "Ag4 Hg4 S4 I4\n1.0\n4.639588 0.000000 0.000000\n0.000000 10.236913 -0.000000\n0.000000 0.000000 9.960732\nAg Hg S I\n4 4 4 4\ndirect\n0.000000 0.210652 0.416951 Ag\n0.000000 0.789347 0.916951 Ag\n0.000000 0.789347 0.583048 Ag\n0.000000 0.210652 0.083049 Ag\n0.500000 0.235914 0.750000 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.764086 0.250000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.261834 0.507424 S\n0.500000 0.738165 0.492575 S\n0.500000 0.261834 0.992575 S\n0.500000 0.738165 0.007425 S\n0.000000 0.526183 0.750000 I\n0.000000 0.987537 0.250000 I\n0.000000 0.473817 0.250000 I\n0.000000 0.012463 0.750000 I\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ag-Hg-I-S",
"density": 6.56271919489574,
"density_atomic": 0.03382052138562858,
"volume": 473.08555115294325,
"volume_molar": 17.80617362853253,
"formula_full": "Ag4 Hg4 S4 I4",
"formula_reduced": "AgHgSI",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.028380575,
"spacegroup": 51
},
{
"id": "jvasp-25823",
"created_at": "2022-09-04T14:37:48.497130Z",
"updated_at": "2022-09-04T14:37:48.497156Z",
"structure_string": "Ag4 Hg2 S2 I4\n1.0\n7.234449 -0.000000 -0.000000\n0.000000 6.658572 -3.592854\n0.000000 -0.046749 7.879894\nAg Hg S I\n4 2 2 4\ndirect\n0.771840 0.178622 0.672903 Ag\n0.771840 0.505719 0.327097 Ag\n0.271839 0.494280 0.672903 Ag\n0.271839 0.821378 0.327097 Ag\n0.406435 0.025773 0.000000 Hg\n0.906435 0.974227 0.000000 Hg\n0.679060 0.208569 0.000000 S\n0.179060 0.791431 0.000000 S\n0.172514 0.138943 0.690161 I\n0.172514 0.448783 0.309839 I\n0.672514 0.861056 0.309839 I\n0.672514 0.551216 0.690161 I\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Ag-Hg-I-S",
"density": 6.163475576656056,
"density_atomic": 0.0317151519803638,
"volume": 378.36804337023864,
"volume_molar": 18.98821346884468,
"formula_full": "Ag4 Hg2 S2 I4",
"formula_reduced": "Ag2HgSI2",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 0.0,
"spacegroup": 36
},
{
"id": "jvasp-12500",
"created_at": "2022-09-04T14:37:34.606042Z",
"updated_at": "2022-09-04T14:37:34.606071Z",
"structure_string": "Ag4 Hg4 S4 I4\n1.0\n7.174609 0.000000 0.000000\n0.000000 7.721004 0.000000\n0.000000 0.000000 8.570530\nAg Hg S I\n4 4 4 4\ndirect\n0.109770 0.175282 0.394067 Ag\n0.609770 0.324718 0.605933 Ag\n0.390230 0.824718 0.894067 Ag\n0.890230 0.675281 0.105933 Ag\n0.246680 0.274296 0.981947 Hg\n0.253320 0.725703 0.481947 Hg\n0.753320 0.774296 0.518053 Hg\n0.746680 0.225703 0.018053 Hg\n-0.000110 0.362172 0.154692 S\n0.500110 0.637827 0.654692 S\n0.000110 0.862172 0.345308 S\n0.499890 0.137828 0.845308 S\n-0.009474 0.881796 0.852730 I\n0.490526 0.618204 0.147270 I\n0.509474 0.118204 0.352730 I\n0.009474 0.381796 0.647270 I\n",
"nsites": 16,
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"density": 6.539488966581538,
"density_atomic": 0.033700806003915375,
"volume": 474.76609307626387,
"volume_molar": 17.869426503628265,
"formula_full": "Ag4 Hg4 S4 I4",
"formula_reduced": "AgHgSI",
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"spacegroup": 19
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{
"id": "jvasp-106955",
"created_at": "2022-09-04T14:36:52.076454Z",
"updated_at": "2022-09-04T14:36:52.076474Z",
"structure_string": "La2 Ag1 Hg1\n1.0\n4.720632 -0.000000 2.725458\n1.573544 4.450655 2.725458\n-0.000000 -0.000000 5.450917\nLa Ag Hg\n2 1 1\ndirect\n0.749999 0.749999 0.750002 La\n0.250000 0.250000 0.250001 La\n0.500000 0.499999 0.500001 Ag\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
"La",
"Ag",
"Hg"
],
"chemical_system": "Ag-Hg-La",
"density": 8.50065686957475,
"density_atomic": 0.03492740705317085,
"volume": 114.5232451384296,
"volume_molar": 17.24187756289022,
"formula_full": "La2 Ag1 Hg1",
"formula_reduced": "La2AgHg",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.350637965,
"spacegroup": 225
},
{
"id": "jvasp-39802",
"created_at": "2022-09-04T14:37:43.491936Z",
"updated_at": "2022-09-04T14:37:43.491967Z",
"structure_string": "Li2 Ag1 Hg1\n1.0\n-0.000000 3.214193 3.214193\n3.214193 -0.000000 3.214193\n3.214193 3.214193 -0.000000\nLi Ag Hg\n2 1 1\ndirect\n0.500001 0.500001 0.500001 Li\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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"elements": [
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"Ag",
"Hg"
],
"chemical_system": "Ag-Hg-Li",
"density": 8.059678534622885,
"density_atomic": 0.06023017747413786,
"volume": 66.41189131009209,
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"formula_full": "Li2 Ag1 Hg1",
"formula_reduced": "Li2AgHg",
"formula_anonymous": "ABC2",
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"spacegroup": 225
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{
"id": "jvasp-41567",
"created_at": "2022-09-04T14:37:53.790787Z",
"updated_at": "2022-09-04T14:37:53.790811Z",
"structure_string": "Lu2 Ag1 Hg1\n1.0\n-0.000000 3.575102 3.575102\n3.575102 0.000000 3.575102\n3.575102 3.575102 0.000000\nLu Ag Hg\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500001 0.500001 0.500001 Lu\n0.250000 0.250000 0.250000 Ag\n0.750001 0.750001 0.750001 Hg\n",
"nsites": 4,
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"elements": [
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"Hg"
],
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"density": 11.962954966421313,
"density_atomic": 0.0437688045139214,
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{
"id": "jvasp-107675",
"created_at": "2022-09-04T14:37:01.153972Z",
"updated_at": "2022-09-04T14:37:01.153994Z",
"structure_string": "Mg2 Ag1 Hg1\n1.0\n4.145149 -0.000000 2.393203\n1.381716 3.908084 2.393203\n-0.000000 -0.000000 4.786406\nMg Ag Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.750001 0.749999 0.750000 Mg\n0.500001 0.499999 0.500000 Ag\n0.000000 0.000000 0.000000 Hg\n",
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"formula_full": "Mg2 Ag1 Hg1",
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{
"id": "jvasp-41149",
"created_at": "2022-09-04T14:37:39.257103Z",
"updated_at": "2022-09-04T14:37:39.257126Z",
"structure_string": "Nd1 Ag1 Hg2\n1.0\n-0.000000 3.606770 3.606770\n3.606770 0.000000 3.606770\n3.606770 3.606770 -0.000000\nNd Ag Hg\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Nd\n0.250000 0.250000 0.250000 Ag\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n",
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{
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"created_at": "2022-09-04T14:38:04.847259Z",
"updated_at": "2022-09-04T14:38:04.847271Z",
"structure_string": "Nd2 Ag1 Hg1\n1.0\n0.000000 3.774747 3.774747\n3.774747 0.000000 3.774747\n3.774747 3.774747 0.000000\nNd Ag Hg\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Hg\n",
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{
"id": "jvasp-36787",
"created_at": "2022-09-04T14:38:00.135799Z",
"updated_at": "2022-09-04T14:38:00.135829Z",
"structure_string": "Ag2 Hg2 O4\n1.0\n0.000000 5.790024 0.042819\n3.685823 0.000000 0.000000\n0.000000 -1.960873 -5.781926\nAg Hg O\n2 2 4\ndirect\n0.500000 0.500000 -0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.283282 0.685039 0.204105 O\n0.716718 0.314960 0.795895 O\n0.283282 0.814960 0.704106 O\n0.716718 0.185039 0.295895 O\n",
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"spacegroup": 14
}
]
}