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{
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{
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"elements": [
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"density_atomic": 0.0303347251692063,
"volume": 2505.3795469078423,
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"formula_full": "Ag8 Hg28 As16 I24",
"formula_reduced": "Ag2Hg7(As2I3)2",
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"spacegroup": 205
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{
"id": "mp-571425",
"created_at": "2022-09-04T14:47:10.769011Z",
"structure_string": "Ag2 Hg7 P8 Br6\n1.0\n5.555512 6.559642 0.000000\n-5.555512 6.559642 0.000000\n0.000000 1.646565 8.111740\nAg Hg P Br\n2 7 8 6\ndirect\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.367021 0.732828 0.235348 Hg\n0.273598 0.273598 0.133293 Hg\n0.732828 0.367021 0.235348 Hg\n0.632979 0.267172 0.764652 Hg\n0.000000 0.000000 0.000000 Hg\n0.726402 0.726402 0.866707 Hg\n0.267172 0.632979 0.764652 Hg\n0.075714 0.762602 0.575216 P\n0.913439 0.913439 0.744096 P\n0.562618 0.562618 0.067792 P\n0.924286 0.237398 0.424784 P\n0.086561 0.086561 0.255904 P\n0.762602 0.075714 0.575216 P\n0.237398 0.924286 0.424784 P\n0.437382 0.437382 0.932208 P\n0.049860 0.638154 0.146820 Br\n0.354716 0.354716 0.456952 Br\n0.645284 0.645284 0.543048 Br\n0.638154 0.049860 0.146820 Br\n0.361846 0.950140 0.853180 Br\n0.950140 0.361846 0.853180 Br\n",
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"density": 6.592176645910806,
"density_atomic": 0.038902686227856996,
"volume": 591.2188136646055,
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"formula_full": "Ag2 Hg7 P8 Br6",
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"updated_at": "2021-11-28T01:37:53.545000Z",
"spacegroup": 12
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{
"id": "mp-672339",
"created_at": "2022-09-04T14:46:54.391862Z",
"structure_string": "Ag2 Hg7 P8 I6\n1.0\n5.615503 6.718143 0.000000\n-5.615503 6.718143 0.000000\n0.000000 1.874693 8.325103\nAg Hg P I\n2 7 8 6\ndirect\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.364502 0.729593 0.234506 Hg\n0.727963 0.727963 0.867762 Hg\n0.635498 0.270407 0.765494 Hg\n0.272037 0.272037 0.132238 Hg\n0.270407 0.635498 0.765494 Hg\n0.000000 0.000000 0.000000 Hg\n0.729593 0.364502 0.234506 Hg\n0.236402 0.921504 0.421023 P\n0.438412 0.438412 0.934327 P\n0.561588 0.561588 0.065673 P\n0.085273 0.085273 0.257768 P\n0.078496 0.763598 0.578977 P\n0.921504 0.236402 0.421023 P\n0.763598 0.078496 0.578977 P\n0.914727 0.914727 0.742232 P\n0.962415 0.359922 0.851739 I\n0.646234 0.646234 0.535070 I\n0.037585 0.640078 0.148261 I\n0.359922 0.962415 0.851739 I\n0.640078 0.037585 0.148261 I\n0.353766 0.353766 0.464930 I\n",
"nsites": 23,
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"elements": [
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"volume": 628.1415451509151,
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{
"id": "mp-1095946",
"created_at": "2022-09-04T14:41:19.489468Z",
"structure_string": "Ag2 Hg1 Au1\n1.0\n-5.347192 5.751045 8.130341\n5.347192 -5.751045 8.130341\n5.347192 5.751045 -8.130341\nAg Hg Au\n2 1 1\ndirect\n0.000000 0.246712 0.246712 Ag\n0.000000 0.753288 0.753288 Ag\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Au\n",
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{
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{
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{
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{
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{
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"updated_at": "2021-11-28T01:34:43.108000Z",
"spacegroup": 8
},
{
"id": "mp-1229122",
"created_at": "2022-09-04T14:41:22.165888Z",
"structure_string": "Ag2 Hg1 I4\n1.0\n-3.312139 3.312139 6.577737\n3.312139 -3.312139 6.577737\n3.312139 3.312139 -6.577737\nAg Hg I\n2 1 4\ndirect\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Hg\n0.373604 0.876049 0.000000 I\n0.123951 0.123951 0.497555 I\n0.876049 0.373604 0.000000 I\n0.626396 0.626396 0.502445 I\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ag",
"Hg",
"I"
],
"chemical_system": "Ag-Hg-I",
"density": 5.315465129379419,
"density_atomic": 0.024251825507853816,
"volume": 288.6380655234836,
"volume_molar": 24.83170084680745,
"formula_full": "Ag2 Hg1 I4",
"formula_reduced": "Ag2HgI4",
"formula_anonymous": "AB2C4",
"energy": -15.67638289,
"energy_per_atom": -2.23948327,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.16038289,
"band_gap": 1.2763999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008033,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.886000Z",
"spacegroup": 121
},
{
"id": "mp-29816",
"created_at": "2022-09-04T14:48:03.422482Z",
"structure_string": "Ag8 Hg4 O8\n1.0\n6.388982 0.000000 0.000000\n0.000000 6.388982 0.000000\n0.000000 0.000000 8.476899\nAg Hg O\n8 4 8\ndirect\n0.498645 0.744819 0.627699 Ag\n0.998645 0.755181 0.622301 Ag\n0.244819 0.001355 0.877699 Ag\n0.755181 0.998645 0.377699 Ag\n0.255181 0.501355 0.872301 Ag\n0.001355 0.244819 0.122301 Ag\n0.501355 0.255181 0.127699 Ag\n0.744819 0.498645 0.372301 Ag\n0.217843 0.217843 0.500000 Hg\n0.282157 0.717843 0.250000 Hg\n0.717843 0.282157 0.750000 Hg\n0.782157 0.782157 0.000000 Hg\n0.247776 0.626896 0.485426 O\n0.752224 0.373104 0.985426 O\n0.626896 0.247776 0.514574 O\n0.126896 0.252224 0.735426 O\n0.747776 0.873104 0.764574 O\n0.373104 0.752224 0.014574 O\n0.873104 0.747776 0.235426 O\n0.252224 0.126896 0.264574 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ag",
"Hg",
"O"
],
"chemical_system": "Ag-Hg-O",
"density": 8.606011099164833,
"density_atomic": 0.05780024214476802,
"volume": 346.01931164764795,
"volume_molar": 10.418885002102217,
"formula_full": "Ag8 Hg4 O8",
"formula_reduced": "Ag2HgO2",
"formula_anonymous": "AB2C2",
"energy": -72.65282191,
"energy_per_atom": -3.6326410955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.15682191,
"band_gap": 0.4102999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.338000Z",
"spacegroup": 96
}
]
}