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{
"id": "mp-1183222",
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{
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{
"id": "mp-1226574",
"created_at": "2022-09-04T14:43:20.298469Z",
"structure_string": "Ce1 Y4 Mg5\n1.0\n3.810058 0.000000 0.000000\n0.000000 3.810058 0.000000\n0.000000 0.000000 19.119760\nCe Y Mg\n1 4 5\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.199293 Y\n0.000000 0.000000 0.400541 Y\n0.000000 0.000000 0.599459 Y\n0.000000 0.000000 0.800708 Y\n0.500000 0.500000 0.100798 Mg\n0.500000 0.500000 0.300232 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.699768 Mg\n0.500000 0.500000 0.899202 Mg\n",
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{
"id": "mp-17756",
"created_at": "2022-09-04T14:47:12.085475Z",
"structure_string": "Rb3 Ag6 Sb3 S12\n1.0\n3.373879 -5.843729 0.000000\n3.373879 5.843729 0.000000\n0.000000 0.000000 16.957564\nRb Ag Sb S\n3 6 3 12\ndirect\n0.000000 0.559192 0.833333 Rb\n0.559192 0.000000 0.166667 Rb\n0.440808 0.440808 0.500000 Rb\n0.907086 0.593812 0.072314 Ag\n0.686726 0.092914 0.405648 Ag\n0.406188 0.313274 0.738981 Ag\n0.092914 0.686726 0.594352 Ag\n0.593812 0.907086 0.927686 Ag\n0.313274 0.406188 0.261019 Ag\n0.721072 0.000000 0.666667 Sb\n0.000000 0.721072 0.333333 Sb\n0.278928 0.278928 0.000000 Sb\n0.668984 0.763535 0.327584 S\n0.236465 0.905449 0.994251 S\n0.094551 0.331016 0.660917 S\n0.905449 0.236465 0.005749 S\n0.331016 0.094551 0.339083 S\n0.763535 0.668984 0.672416 S\n0.973014 0.499538 0.446691 S\n0.499538 0.973014 0.553309 S\n0.526524 0.026986 0.780024 S\n0.473476 0.500462 0.886643 S\n0.026986 0.526524 0.219976 S\n0.500462 0.473476 0.113357 S\n",
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},
{
"id": "mp-1184701",
"created_at": "2022-09-04T14:44:27.332151Z",
"structure_string": "Ho5 Mg1\n1.0\n1.773204 -9.106328 0.000000\n1.773204 9.106328 0.000000\n0.000000 0.000000 5.583212\nHo Mg\n5 1\ndirect\n0.000930 0.999070 0.500000 Ho\n0.671003 0.328997 0.500000 Ho\n0.333121 0.666879 0.500000 Ho\n0.553292 0.446708 0.000000 Ho\n0.886254 0.113746 0.000000 Ho\n0.222073 0.777927 0.000000 Mg\n",
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{
"id": "mp-1193425",
"created_at": "2022-09-04T14:43:21.312270Z",
"structure_string": "Sm4 Ga18 Ni2 Ge4\n1.0\n5.973862 0.000000 0.000000\n0.000000 5.973862 0.000000\n0.000000 0.000000 15.208336\nSm Ga Ni Ge\n4 18 2 4\ndirect\n0.000000 0.000000 0.748873 Sm\n0.500000 0.500000 0.748873 Sm\n0.500000 0.500000 0.251127 Sm\n0.000000 0.000000 0.251127 Sm\n0.767613 0.267613 0.914495 Ga\n0.232387 0.267613 0.914495 Ga\n0.767613 0.732387 0.914495 Ga\n0.232387 0.732387 0.914495 Ga\n0.732387 0.232387 0.085505 Ga\n0.267613 0.232387 0.085505 Ga\n0.732387 0.767613 0.085505 Ga\n0.267613 0.767613 0.085505 Ga\n0.778665 0.278665 0.582626 Ga\n0.221335 0.278665 0.582626 Ga\n0.778665 0.721335 0.582626 Ga\n0.221335 0.721335 0.582626 Ga\n0.721335 0.221335 0.417374 Ga\n0.278665 0.221335 0.417374 Ga\n0.721335 0.778665 0.417374 Ga\n0.278665 0.778665 0.417374 Ga\n0.000000 0.500000 0.343439 Ga\n0.500000 0.000000 0.656561 Ga\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.180143 Ge\n0.500000 0.000000 0.819857 Ge\n0.000000 0.500000 0.775635 Ge\n0.500000 0.000000 0.224365 Ge\n",
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{
"id": "mp-973142",
"created_at": "2022-09-04T14:40:37.106960Z",
"structure_string": "Sc1 Zn2 Pd1\n1.0\n0.000000 3.174668 3.174668\n3.174668 0.000000 3.174668\n3.174668 3.174668 0.000000\nSc Zn Pd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Pd\n",
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{
"id": "mp-561075",
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"structure_string": "Na2 Cd1 Sn1 S4\n1.0\n5.249161 4.501790 0.000000\n-5.249161 4.501790 0.000000\n0.000000 4.475480 4.667744\nNa Cd Sn S\n2 1 1 4\ndirect\n0.523980 0.476020 0.500000 Na\n0.777702 0.222298 0.000000 Na\n0.011244 0.988756 0.500000 Cd\n0.261340 0.738660 0.000000 Sn\n0.924135 0.652775 0.971949 S\n0.613265 0.845940 0.559654 S\n0.154060 0.386735 0.440346 S\n0.347225 0.075865 0.028051 S\n",
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{
"id": "mp-1192675",
"created_at": "2022-09-04T14:39:42.673036Z",
"structure_string": "Hg2 Br12 N8\n1.0\n9.021363 0.000000 0.000000\n0.000000 9.021363 0.000000\n0.000000 0.000000 10.337020\nHg Br N\n2 12 8\ndirect\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.738922 Br\n0.000000 0.000000 0.238922 Br\n0.500000 0.500000 0.261078 Br\n0.000000 0.000000 0.761078 Br\n0.362982 0.839485 0.500000 Br\n0.637018 0.160515 0.500000 Br\n0.137018 0.339485 0.000000 Br\n0.862982 0.660515 0.000000 Br\n0.839485 0.637018 0.500000 Br\n0.160515 0.362982 0.500000 Br\n0.339485 0.862982 0.000000 Br\n0.660515 0.137018 0.000000 Br\n0.956129 0.543871 0.750000 N\n0.043871 0.456129 0.750000 N\n0.543871 0.043871 0.250000 N\n0.456129 0.956129 0.250000 N\n0.543871 0.043871 0.750000 N\n0.456129 0.956129 0.750000 N\n0.043871 0.456129 0.250000 N\n0.956129 0.543871 0.250000 N\n",
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"formula_full": "Hg2 Br12 N8",
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{
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"created_at": "2022-09-04T14:41:30.179637Z",
"structure_string": "Mo2 Br8 N4\n1.0\n-5.336222 5.336222 4.317317\n5.336222 -5.336222 4.317317\n5.336222 5.336222 -4.317317\nMo Br N\n2 8 4\ndirect\n0.850662 0.850662 0.000000 Mo\n0.149338 0.149338 0.000000 Mo\n0.787581 0.012350 0.224768 Br\n0.787581 0.562813 0.775232 Br\n0.562813 0.787581 0.775232 Br\n0.012350 0.787581 0.224768 Br\n0.212419 0.987650 0.775232 Br\n0.212419 0.437187 0.224768 Br\n0.437187 0.212419 0.224768 Br\n0.987650 0.212419 0.775232 Br\n0.270573 0.270573 0.541147 N\n0.729427 0.729427 0.458853 N\n0.729427 0.270573 0.000000 N\n0.270573 0.729427 0.000000 N\n",
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{
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"structure_string": "Ga8 As8\n1.0\n7.053114 0.000000 0.000000\n0.000000 7.053114 0.000000\n0.000000 0.000000 7.053114\nGa As\n8 8\ndirect\n0.341641 0.341641 0.341641 Ga\n0.158359 0.658359 0.841641 Ga\n0.841641 0.158359 0.658359 Ga\n0.658359 0.841641 0.158359 Ga\n0.658359 0.658359 0.658359 Ga\n0.841641 0.341641 0.158359 Ga\n0.158359 0.841641 0.341641 Ga\n0.341641 0.158359 0.841641 Ga\n0.140985 0.140985 0.140985 As\n0.359015 0.859015 0.640985 As\n0.640985 0.359015 0.859015 As\n0.859015 0.640985 0.359015 As\n0.859015 0.859015 0.859015 As\n0.640985 0.140985 0.359015 As\n0.359015 0.640985 0.140985 As\n0.140985 0.359015 0.640985 As\n",
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{
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"K",
"Hg",
"Pd",
"F"
],
"chemical_system": "F-Hg-K-Pd",
"density": 4.626357650351459,
"density_atomic": 0.05581078394818142,
"volume": 179.17684168860072,
"volume_molar": 10.790281615809898,
"formula_full": "K2 Hg1 Pd1 F6",
"formula_reduced": "K2HgPdF6",
"formula_anonymous": "ABC2D6",
"energy": -40.52143653,
"energy_per_atom": -4.052143653,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.74943653,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8228404,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.819000Z",
"spacegroup": 225
}
]
}