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{
"id": "mp-686372",
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"structure_string": "Na34 Pd30 F96\n1.0\n6.529708 -0.071681 -2.065721\n-0.948170 6.044373 -3.262108\n0.171506 1.232894 59.447929\nNa Pd F\n34 30 96\ndirect\n0.497589 0.237851 0.874299 Na\n0.491411 0.756502 0.874255 Na\n0.000239 0.500250 0.625063 Na\n0.001130 0.001662 0.562844 Na\n0.499403 0.240469 0.749832 Na\n0.500167 0.759333 0.750111 Na\n0.998885 0.498475 0.937085 Na\n0.996961 0.489648 0.873307 Na\n0.499839 0.240701 0.624950 Na\n0.500609 0.759895 0.625225 Na\n0.998933 0.998442 0.812212 Na\n0.999056 0.499731 0.812282 Na\n0.000770 0.501251 0.312812 Na\n0.999788 0.499718 0.749928 Na\n0.508742 0.243685 0.500718 Na\n0.502333 0.761795 0.500660 Na\n0.999958 -0.000004 0.687483 Na\n-0.000012 0.499851 0.687482 Na\n0.506242 0.241706 0.375250 Na\n0.494716 0.759127 0.374968 Na\n0.000945 0.500524 0.562756 Na\n0.002973 0.510404 0.501703 Na\n0.506009 0.242287 0.250344 Na\n0.500666 0.760040 0.250312 Na\n0.999291 0.506066 0.999811 Na\n0.001048 0.500846 0.437815 Na\n0.000537 0.500851 0.375179 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F\n0.880571 0.855129 0.016655 F\n0.886092 0.279957 0.017939 F\n",
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{
"id": "mp-21991",
"created_at": "2022-09-04T14:48:16.811874Z",
"structure_string": "Rh34 S30\n1.0\n10.019205 0.000000 0.000000\n0.000000 10.019205 0.000000\n0.000000 0.000000 10.019205\nRh S\n34 30\ndirect\n0.357299 0.357299 0.142369 Rh\n0.357299 0.857631 0.357299 Rh\n0.357299 0.142369 0.642701 Rh\n0.142369 0.357299 0.642701 Rh\n0.857631 0.357299 0.357299 Rh\n0.642701 0.357299 0.142369 Rh\n0.357299 0.642701 0.142369 Rh\n0.142369 0.357299 0.357299 Rh\n0.357299 0.142369 0.357299 Rh\n0.642701 0.857631 0.357299 Rh\n0.142369 0.642701 0.642701 Rh\n0.642701 0.142369 0.642701 Rh\n0.857631 0.642701 0.357299 Rh\n0.857631 0.357299 0.642701 Rh\n0.357299 0.857631 0.642701 Rh\n0.357299 0.642701 0.857631 Rh\n0.642701 0.357299 0.857631 Rh\n0.642701 0.642701 0.142369 Rh\n0.357299 0.357299 0.857631 Rh\n0.642701 0.642701 0.857631 Rh\n0.142369 0.642701 0.357299 Rh\n0.857631 0.642701 0.642701 Rh\n0.642701 0.142369 0.357299 Rh\n0.642701 0.857631 0.642701 Rh\n0.000000 0.238578 0.000000 Rh\n0.000000 0.000000 0.238578 Rh\n0.000000 0.000000 0.761422 Rh\n0.761422 0.000000 0.000000 Rh\n0.238578 0.000000 0.000000 Rh\n0.000000 0.761422 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.500000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n0.169608 0.500000 0.169608 S\n0.169608 0.830392 0.500000 S\n0.169608 0.169608 0.500000 S\n0.169608 0.500000 0.830392 S\n0.830392 0.500000 0.169608 S\n0.500000 0.169608 0.169608 S\n0.500000 0.830392 0.169608 S\n0.500000 0.169608 0.830392 S\n0.830392 0.830392 0.500000 S\n0.830392 0.169608 0.500000 S\n0.500000 0.830392 0.830392 S\n0.830392 0.500000 0.830392 S\n0.229337 0.229337 0.000000 S\n0.229337 0.000000 0.229337 S\n0.229337 0.000000 0.770663 S\n0.000000 0.229337 0.770663 S\n0.000000 0.229337 0.229337 S\n0.770663 0.229337 0.000000 S\n0.229337 0.770663 0.000000 S\n0.770663 0.000000 0.229337 S\n0.000000 0.770663 0.770663 S\n0.770663 0.000000 0.770663 S\n0.000000 0.770663 0.229337 S\n0.770663 0.770663 0.000000 S\n0.500000 0.500000 0.262797 S\n0.500000 0.737203 0.500000 S\n0.500000 0.262797 0.500000 S\n0.262797 0.500000 0.500000 S\n0.737203 0.500000 0.500000 S\n0.500000 0.500000 0.737203 S\n",
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{
"id": "mp-21765",
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"structure_string": "Pd34 Se30\n1.0\n10.778299 0.000000 0.000000\n0.000000 10.778299 0.000000\n0.000000 0.000000 10.778299\nPd Se\n34 30\ndirect\n0.149970 0.352427 0.647573 Pd\n0.352427 0.352427 0.850030 Pd\n0.352427 0.149970 0.647573 Pd\n0.149970 0.647573 0.352427 Pd\n0.352427 0.647573 0.149970 Pd\n0.352427 0.850030 0.352427 Pd\n0.850030 0.352427 0.352427 Pd\n0.647573 0.352427 0.149970 Pd\n0.647573 0.149970 0.352427 Pd\n0.850030 0.647573 0.647573 Pd\n0.647573 0.647573 0.850030 Pd\n0.647573 0.850030 0.647573 Pd\n0.850030 0.647573 0.352427 Pd\n0.647573 0.647573 0.149970 Pd\n0.647573 0.850030 0.352427 Pd\n0.850030 0.352427 0.647573 Pd\n0.647573 0.352427 0.850030 Pd\n0.647573 0.149970 0.647573 Pd\n0.149970 0.647573 0.647573 Pd\n0.352427 0.647573 0.850030 Pd\n0.352427 0.850030 0.647573 Pd\n0.149970 0.352427 0.352427 Pd\n0.352427 0.352427 0.149970 Pd\n0.352427 0.149970 0.352427 Pd\n0.239877 0.000000 0.000000 Pd\n0.000000 0.000000 0.760123 Pd\n0.000000 0.239877 0.000000 Pd\n0.000000 0.000000 0.239877 Pd\n0.000000 0.760123 0.000000 Pd\n0.760123 0.000000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.500000 0.169140 0.830860 Se\n0.169140 0.169140 0.500000 Se\n0.169140 0.500000 0.830860 Se\n0.500000 0.830860 0.169140 Se\n0.169140 0.830860 0.500000 Se\n0.169140 0.500000 0.169140 Se\n0.500000 0.169140 0.169140 Se\n0.830860 0.169140 0.500000 Se\n0.830860 0.500000 0.169140 Se\n0.500000 0.830860 0.830860 Se\n0.830860 0.830860 0.500000 Se\n0.830860 0.500000 0.830860 Se\n0.000000 0.230355 0.769645 Se\n0.230355 0.230355 0.000000 Se\n0.230355 0.000000 0.769645 Se\n0.000000 0.769645 0.230355 Se\n0.230355 0.769645 0.000000 Se\n0.230355 0.000000 0.230355 Se\n0.000000 0.230355 0.230355 Se\n0.769645 0.230355 0.000000 Se\n0.769645 0.000000 0.230355 Se\n0.000000 0.769645 0.769645 Se\n0.769645 0.769645 0.000000 Se\n0.769645 0.000000 0.769645 Se\n0.259698 0.500000 0.500000 Se\n0.500000 0.500000 0.740302 Se\n0.500000 0.259698 0.500000 Se\n0.500000 0.500000 0.259698 Se\n0.500000 0.740302 0.500000 Se\n0.740302 0.500000 0.500000 Se\n",
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"spacegroup": 221
},
{
"id": "mp-686149",
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{
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{
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{
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"chemical_system": "F-O-Tl",
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"density_atomic": 0.06890156751614457,
"volume": 696.6459796252524,
"volume_molar": 8.74020864414867,
"formula_full": "Tl16 O15 F17",
"formula_reduced": "Tl16O15F17",
"formula_anonymous": "A15B16C17",
"energy": -220.37084344,
"energy_per_atom": -4.591059238333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.21184344,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.816000Z",
"spacegroup": 8
}
]
}