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{
"id": "mp-1105787",
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"structure_string": "Pb8 O4 F8\n1.0\n8.339212 0.000000 0.000000\n0.000000 8.339212 0.000000\n0.000000 0.000000 5.880751\nPb O F\n8 4 8\ndirect\n0.000000 0.257960 0.794596 Pb\n0.257960 0.000000 0.205404 Pb\n0.000000 0.742040 0.794596 Pb\n0.742040 0.000000 0.205404 Pb\n0.500000 0.237619 0.687819 Pb\n0.237619 0.500000 0.312181 Pb\n0.500000 0.762381 0.687819 Pb\n0.762381 0.500000 0.312181 Pb\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.474957 O\n0.000000 0.500000 0.525043 O\n0.724241 0.275759 0.000000 F\n0.275759 0.275759 0.000000 F\n0.275759 0.724241 0.000000 F\n0.724241 0.724241 0.000000 F\n0.794317 0.205683 0.500000 F\n0.205683 0.205683 0.500000 F\n0.205683 0.794317 0.500000 F\n0.794317 0.794317 0.500000 F\n",
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{
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"structure_string": "Dy14 Rh6\n1.0\n4.900126 -8.487268 0.000000\n4.900126 8.487268 0.000000\n0.000000 0.000000 6.154417\nDy Rh\n14 6\ndirect\n0.666667 0.333333 0.535006 Dy\n0.333333 0.666667 0.035006 Dy\n0.875463 0.750925 0.742273 Dy\n0.249075 0.124537 0.742273 Dy\n0.875463 0.124537 0.742273 Dy\n0.124537 0.249075 0.242273 Dy\n0.750925 0.875463 0.242273 Dy\n0.124537 0.875463 0.242273 Dy\n0.459329 0.918659 0.547280 Dy\n0.081341 0.540671 0.547280 Dy\n0.459329 0.540671 0.547280 Dy\n0.540671 0.081341 0.047280 Dy\n0.918659 0.459329 0.047280 Dy\n0.540671 0.459329 0.047280 Dy\n0.189608 0.379215 0.812351 Rh\n0.620785 0.810392 0.812351 Rh\n0.189608 0.810392 0.812351 Rh\n0.810392 0.620785 0.312351 Rh\n0.379215 0.189608 0.312351 Rh\n0.810392 0.189608 0.312351 Rh\n",
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},
{
"id": "mp-1105785",
"created_at": "2022-09-04T14:47:12.552920Z",
"structure_string": "Li4 H8 N4\n1.0\n3.661257 0.000000 0.000000\n0.000000 3.757186 0.000000\n0.000000 0.067966 8.598198\nLi H N\n4 8 4\ndirect\n0.754616 0.247111 0.493317 Li\n0.254616 0.752889 0.006683 Li\n0.245384 0.752889 0.506683 Li\n0.745384 0.247111 0.993317 Li\n0.394883 0.119210 0.207576 H\n0.894883 0.880790 0.292424 H\n0.605117 0.880790 0.792424 H\n0.105117 0.119210 0.707576 H\n0.570395 0.609414 0.305384 H\n0.070395 0.390586 0.194616 H\n0.429605 0.390586 0.694616 H\n0.929605 0.609414 0.805384 H\n0.756132 0.750029 0.877496 N\n0.256132 0.249971 0.622504 N\n0.243868 0.249971 0.122504 N\n0.743868 0.750029 0.377496 N\n",
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"elements": [
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"formula_full": "Li4 H8 N4",
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},
{
"id": "mp-1105784",
"created_at": "2022-09-04T14:42:19.650824Z",
"structure_string": "Dy4 Si4 Pd8\n1.0\n5.544401 0.000000 0.000000\n0.000000 6.964993 0.000000\n0.000000 0.000000 7.353945\nDy Si Pd\n4 4 8\ndirect\n0.355847 0.750000 0.029906 Dy\n0.144153 0.750000 0.529906 Dy\n0.644153 0.250000 0.970094 Dy\n0.855847 0.250000 0.470094 Dy\n0.645108 0.750000 0.378507 Si\n0.854892 0.750000 0.878507 Si\n0.354892 0.250000 0.621493 Si\n0.145108 0.250000 0.121493 Si\n0.906261 0.551108 0.178051 Pd\n0.593739 0.948892 0.678051 Pd\n0.093739 0.051108 0.821949 Pd\n0.406261 0.448892 0.321949 Pd\n0.093739 0.448892 0.821949 Pd\n0.406261 0.051108 0.321949 Pd\n0.906261 0.948892 0.178051 Pd\n0.593739 0.551108 0.678051 Pd\n",
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"formula_full": "Dy4 Si4 Pd8",
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{
"id": "mp-1105782",
"created_at": "2022-09-04T14:45:22.804757Z",
"structure_string": "Ni2 C4 O12\n1.0\n0.000000 -5.272275 0.000000\n-5.574305 -2.636137 0.000000\n-0.051150 -2.636137 -8.076260\nNi C O\n2 4 12\ndirect\n0.173291 0.250000 0.750000 Ni\n0.826709 0.750000 0.250000 Ni\n0.720461 0.251520 0.653038 C\n0.625019 0.248480 0.846962 C\n0.279539 0.748480 0.346962 C\n0.374981 0.751520 0.153038 C\n0.542043 0.251201 0.582171 O\n0.375415 0.248799 0.917829 O\n0.457957 0.748799 0.417829 O\n0.624585 0.751201 0.082171 O\n0.968629 0.253982 0.581655 O\n0.804266 0.246018 0.918345 O\n0.031371 0.746018 0.418345 O\n0.195734 0.753982 0.081655 O\n0.332067 0.934014 0.749890 O\n0.015972 0.565986 0.750110 O\n0.667933 0.065986 0.250110 O\n0.984028 0.434014 0.249890 O\n",
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"formula_full": "Ni2 C4 O12",
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{
"id": "mp-1105780",
"created_at": "2022-09-04T14:47:26.588482Z",
"structure_string": "Bi8 O12\n1.0\n3.928519 -6.804395 0.000000\n3.928519 6.804395 0.000000\n0.000000 0.000000 6.131552\nBi O\n8 12\ndirect\n0.801583 0.145453 0.749170 Bi\n0.854547 0.656130 0.749170 Bi\n0.343870 0.198417 0.749170 Bi\n0.145453 0.801583 0.249170 Bi\n0.656130 0.854547 0.249170 Bi\n0.198417 0.343870 0.249170 Bi\n0.333333 0.666667 0.745490 Bi\n0.666667 0.333333 0.245490 Bi\n0.579064 0.075776 0.449461 O\n0.924224 0.503288 0.449461 O\n0.496712 0.420936 0.449461 O\n0.075776 0.579064 0.949461 O\n0.503288 0.924224 0.949461 O\n0.420936 0.496712 0.949461 O\n0.136574 0.882339 0.627772 O\n0.117661 0.254235 0.627772 O\n0.745765 0.863426 0.627772 O\n0.882339 0.136574 0.127772 O\n0.254235 0.117661 0.127772 O\n0.863426 0.745765 0.127772 O\n",
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"formula_full": "Bi8 O12",
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{
"id": "mp-1105779",
"created_at": "2022-09-04T14:48:14.563922Z",
"structure_string": "Zn2 Hg6 S4 Cl8\n1.0\n3.720316 -6.429688 0.000000\n3.720316 6.429688 0.000000\n0.000000 0.000000 12.146834\nZn Hg S Cl\n2 6 4 8\ndirect\n0.999135 0.000865 0.768603 Zn\n0.000865 0.999135 0.268603 Zn\n0.484960 0.515040 0.012265 Hg\n0.480642 0.969956 0.012763 Hg\n0.030044 0.519358 0.012763 Hg\n0.515040 0.484960 0.512265 Hg\n0.519358 0.030044 0.512763 Hg\n0.969956 0.480642 0.512763 Hg\n0.333746 0.666254 0.134191 S\n0.666254 0.333746 0.634191 S\n0.995218 0.004782 0.587099 S\n0.004782 0.995218 0.087099 S\n0.667127 0.332873 0.931290 Cl\n0.332873 0.667127 0.431290 Cl\n0.170797 0.342471 0.846105 Cl\n0.657529 0.829203 0.846105 Cl\n0.170852 0.829148 0.843204 Cl\n0.829203 0.657529 0.346105 Cl\n0.342471 0.170797 0.346105 Cl\n0.829148 0.170852 0.343204 Cl\n",
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{
"id": "mp-1105778",
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"structure_string": "Sc14 P6\n1.0\n4.489881 -7.776703 0.000000\n4.489881 7.776703 0.000000\n0.000000 0.000000 5.714099\nSc P\n14 6\ndirect\n0.333333 0.666667 0.415713 Sc\n0.666667 0.333333 0.915713 Sc\n0.122590 0.877410 0.240846 Sc\n0.754819 0.877410 0.240846 Sc\n0.122590 0.245181 0.240846 Sc\n0.877410 0.122590 0.740846 Sc\n0.245181 0.122590 0.740846 Sc\n0.877410 0.754819 0.740846 Sc\n0.537146 0.462854 0.471283 Sc\n0.925708 0.462854 0.471283 Sc\n0.537146 0.074292 0.471283 Sc\n0.462854 0.537146 0.971283 Sc\n0.074292 0.537146 0.971283 Sc\n0.462854 0.925708 0.971283 Sc\n0.808498 0.191502 0.175561 P\n0.383005 0.191502 0.175561 P\n0.808498 0.616995 0.175561 P\n0.191502 0.808498 0.675561 P\n0.616995 0.808498 0.675561 P\n0.191502 0.383005 0.675561 P\n",
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{
"id": "mp-1105777",
"created_at": "2022-09-04T14:48:02.067929Z",
"structure_string": "U6 Sb8 Ir6\n1.0\n-4.805936 4.805936 4.805936\n4.805936 -4.805936 4.805936\n4.805936 4.805936 -4.805936\nU Sb Ir\n6 8 6\ndirect\n0.875000 0.250000 0.125000 U\n0.625000 0.750000 0.375000 U\n0.250000 0.125000 0.875000 U\n0.750000 0.375000 0.625000 U\n0.125000 0.875000 0.250000 U\n0.375000 0.625000 0.750000 U\n0.675722 0.500000 0.000000 Sb\n0.500000 0.000000 0.675722 Sb\n0.000000 0.675722 0.500000 Sb\n0.824278 0.824278 0.824278 Sb\n0.500000 0.000000 0.175722 Sb\n0.175722 0.500000 0.000000 Sb\n0.000000 0.175722 0.500000 Sb\n0.324278 0.324278 0.324278 Sb\n0.375000 0.250000 0.625000 Ir\n0.125000 0.750000 0.875000 Ir\n0.250000 0.625000 0.375000 Ir\n0.750000 0.875000 0.125000 Ir\n0.625000 0.375000 0.250000 Ir\n0.875000 0.125000 0.750000 Ir\n",
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{
"id": "mp-1105776",
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"structure_string": "Rb4 Mn6 S8\n1.0\n-6.083005 0.000000 0.000000\n-3.041502 -5.714242 6.875199\n-3.041502 5.714242 6.875199\nRb Mn S\n4 6 8\ndirect\n0.736863 0.378533 0.621467 Rb\n0.263137 0.621467 0.378533 Rb\n0.763137 0.878533 0.121467 Rb\n0.236863 0.121467 0.878533 Rb\n0.750000 0.750000 0.750000 Mn\n0.250000 0.250000 0.250000 Mn\n0.250000 0.525596 0.974404 Mn\n0.250000 0.974404 0.525596 Mn\n0.750000 0.474404 0.025596 Mn\n0.750000 0.025596 0.474404 Mn\n0.566635 0.285744 0.016941 S\n0.130680 0.016941 0.285744 S\n0.933365 0.483059 0.214256 S\n0.369320 0.214256 0.483059 S\n0.433365 0.714256 0.983059 S\n0.869320 0.983059 0.714256 S\n0.066635 0.516941 0.785744 S\n0.630680 0.785744 0.516941 S\n",
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{
"id": "mp-1105775",
"created_at": "2022-09-04T14:39:32.669480Z",
"structure_string": "Sc8 Os2 Cl8\n1.0\n5.676406 5.745270 0.000000\n-5.676406 5.745270 0.000000\n0.000000 0.077715 6.158719\nSc Os Cl\n8 2 8\ndirect\n0.104026 0.740837 0.983613 Sc\n0.259163 0.895974 0.516387 Sc\n0.895974 0.259163 0.016387 Sc\n0.740837 0.104026 0.483613 Sc\n0.742562 0.897090 0.013167 Sc\n0.102910 0.257438 0.486833 Sc\n0.257438 0.102910 0.986833 Sc\n0.897090 0.742562 0.513167 Sc\n0.009215 0.990785 0.250000 Os\n0.990785 0.009215 0.750000 Os\n0.421746 0.819185 0.897813 Cl\n0.180815 0.578254 0.602187 Cl\n0.578254 0.180815 0.102187 Cl\n0.819185 0.421746 0.397813 Cl\n0.806790 0.581672 0.895292 Cl\n0.418328 0.193210 0.604708 Cl\n0.193210 0.418328 0.104708 Cl\n0.581672 0.806790 0.395292 Cl\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Sc",
"Os",
"Cl"
],
"chemical_system": "Cl-Os-Sc",
"density": 4.231855197916363,
"density_atomic": 0.04480930691003768,
"volume": 401.7022632404931,
"volume_molar": 13.439486515804573,
"formula_full": "Sc8 Os2 Cl8",
"formula_reduced": "Sc4OsCl4",
"formula_anonymous": "AB4C4",
"energy": -119.12848457,
"energy_per_atom": -6.618249142777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.21648457,
"band_gap": 0.6479999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.973000Z",
"spacegroup": 15
},
{
"id": "mp-1105772",
"created_at": "2022-09-04T14:47:56.199420Z",
"structure_string": "Pu4 Si8 Mo6\n1.0\n6.820340 0.000000 0.000000\n0.000000 6.746541 0.000000\n0.000000 2.338104 6.381710\nPu Si Mo\n4 8 6\ndirect\n0.654977 0.946177 0.675927 Pu\n0.154977 0.553823 0.324073 Pu\n0.345023 0.053823 0.324073 Pu\n0.845023 0.446177 0.675927 Pu\n0.632690 0.134715 0.994544 Si\n0.132690 0.365285 0.005456 Si\n0.367310 0.865285 0.005456 Si\n0.867310 0.634715 0.994544 Si\n0.541819 0.370571 0.412970 Si\n0.041819 0.129429 0.587030 Si\n0.458181 0.629429 0.587030 Si\n0.958181 0.870571 0.412970 Si\n0.500000 0.500000 0.000000 Mo\n0.000000 0.000000 0.000000 Mo\n0.666828 0.752579 0.250922 Mo\n0.166828 0.747421 0.749078 Mo\n0.333172 0.247421 0.749078 Mo\n0.833172 0.252579 0.250922 Mo\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Pu",
"Si",
"Mo"
],
"chemical_system": "Mo-Pu-Si",
"density": 10.044932598711336,
"density_atomic": 0.06129827469487695,
"volume": 293.6461114052263,
"volume_molar": 9.824323425049522,
"formula_full": "Pu4 Si8 Mo6",
"formula_reduced": "Pu2Si4Mo3",
"formula_anonymous": "A2B3C4",
"energy": -168.26738419999998,
"energy_per_atom": -9.34818801111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.8353842,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4437197,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.407000Z",
"spacegroup": 14
}
]
}