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{
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{
"id": "mp-569309",
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"structure_string": "Rb6 Mn6 Cl18\n1.0\n3.616786 -6.264457 0.000000\n3.616786 6.264457 0.000000\n0.000000 0.000000 17.974335\nRb Mn Cl\n6 6 18\ndirect\n0.000000 0.000000 0.250000 Rb\n0.333333 0.666667 0.416683 Rb\n0.666667 0.333333 0.583317 Rb\n0.000000 0.000000 0.750000 Rb\n0.666667 0.333333 0.916683 Rb\n0.333333 0.666667 0.083317 Rb\n0.333333 0.666667 0.661352 Mn\n0.666667 0.333333 0.161352 Mn\n0.333333 0.666667 0.838648 Mn\n0.000000 0.000000 0.000000 Mn\n0.666667 0.333333 0.338648 Mn\n0.000000 0.000000 0.500000 Mn\n0.165526 0.834474 0.917800 Cl\n0.165526 0.331052 0.582200 Cl\n0.834474 0.165526 0.082200 Cl\n0.016619 0.508309 0.750000 Cl\n0.668948 0.834474 0.582200 Cl\n0.508309 0.491691 0.250000 Cl\n0.834474 0.668948 0.417800 Cl\n0.331052 0.165526 0.082200 Cl\n0.331052 0.165526 0.417800 Cl\n0.983381 0.491691 0.250000 Cl\n0.491691 0.983381 0.750000 Cl\n0.834474 0.668948 0.082200 Cl\n0.834474 0.165526 0.417800 Cl\n0.668948 0.834474 0.917800 Cl\n0.491691 0.508309 0.750000 Cl\n0.165526 0.331052 0.917800 Cl\n0.165526 0.834474 0.582200 Cl\n0.508309 0.016619 0.250000 Cl\n",
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{
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"formula_full": "Mg1 Fe1 Pt2",
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"updated_at": "2021-11-28T01:37:05.441000Z",
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},
{
"id": "mp-1198880",
"created_at": "2022-09-04T14:41:45.493072Z",
"structure_string": "Zn4 H28 C12 N4 O28\n1.0\n7.776683 0.000000 0.000000\n0.000000 7.777974 0.000000\n0.000000 0.000000 13.466252\nZn H C N O\n4 28 12 4 28\ndirect\n0.450565 0.995214 0.417992 Zn\n0.049435 0.004786 0.917992 Zn\n0.950565 0.504786 0.582008 Zn\n0.549435 0.495214 0.082008 Zn\n0.451348 0.672490 0.276423 H\n0.048652 0.327510 0.776423 H\n0.951348 0.827510 0.723577 H\n0.548652 0.172490 0.223577 H\n0.634473 0.278310 0.542964 H\n0.865527 0.721690 0.042964 H\n0.134473 0.221690 0.457036 H\n0.365527 0.778310 0.957036 H\n0.767690 0.774408 0.468895 H\n0.732310 0.225592 0.968895 H\n0.267690 0.725592 0.531105 H\n0.232310 0.274408 0.031105 H\n0.799284 0.974372 0.290284 H\n0.700716 0.025628 0.790284 H\n0.299284 0.525628 0.709716 H\n0.200716 0.474372 0.209716 H\n0.908441 0.770004 0.224676 H\n0.591559 0.229996 0.724676 H\n0.408441 0.729996 0.775324 H\n0.091559 0.270004 0.275324 H\n0.092268 0.827736 0.288672 H\n0.407732 0.172264 0.788672 H\n0.592268 0.672264 0.711328 H\n0.907732 0.327736 0.211328 H\n0.059614 0.888817 0.166120 H\n0.440386 0.111183 0.666120 H\n0.559614 0.611183 0.833880 H\n0.940386 0.388817 0.333880 H\n0.577887 0.730480 0.261423 C\n0.922113 0.269520 0.761423 C\n0.077887 0.769520 0.738577 C\n0.422113 0.230480 0.238577 C\n0.707839 0.269432 0.472898 C\n0.792161 0.730568 0.972898 C\n0.207839 0.230568 0.527102 C\n0.292161 0.769432 0.027102 C\n0.686141 0.765918 0.535841 C\n0.813859 0.234082 0.035841 C\n0.186141 0.734082 0.464159 C\n0.313859 0.265918 0.964159 C\n0.000743 0.865438 0.234967 N\n0.499257 0.134562 0.734967 N\n0.500743 0.634562 0.765033 N\n0.999257 0.365438 0.265033 N\n0.616884 0.865608 0.310832 O\n0.883116 0.134392 0.810832 O\n0.116884 0.634392 0.689168 O\n0.383116 0.365608 0.189168 O\n0.675827 0.660722 0.197813 O\n0.824173 0.339278 0.697813 O\n0.175827 0.839278 0.802187 O\n0.324173 0.160722 0.302187 O\n0.657281 0.165852 0.407040 O\n0.842719 0.834148 0.907040 O\n0.157281 0.334148 0.592960 O\n0.342719 0.665852 0.092960 O\n0.838802 0.366735 0.463076 O\n0.661198 0.633265 0.963076 O\n0.338802 0.133265 0.536924 O\n0.161198 0.866735 0.036924 O\n0.547631 0.849485 0.539011 O\n0.952369 0.150515 0.039011 O\n0.047631 0.650515 0.460989 O\n0.452369 0.349485 0.960989 O\n0.739892 0.669732 0.606805 O\n0.760108 0.330268 0.106805 O\n0.239892 0.830268 0.393195 O\n0.260108 0.169732 0.893195 O\n0.917615 0.016300 0.269954 O\n0.582385 0.983700 0.769954 O\n0.417615 0.483700 0.730046 O\n0.082385 0.516300 0.230046 O\n",
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"O"
],
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"density": 1.9122417528111253,
"density_atomic": 0.09330522653622468,
"volume": 814.5310056183603,
"volume_molar": 6.454237327918574,
"formula_full": "Zn4 H28 C12 N4 O28",
"formula_reduced": "ZnH7C3NO7",
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"energy": -465.86876108000007,
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"spacegroup": 19
},
{
"id": "mp-570712",
"created_at": "2022-09-04T14:43:03.916340Z",
"structure_string": "Sn2 H32 C8 N4 Cl12\n1.0\n7.388593 0.000000 0.000000\n0.000000 7.502921 0.000000\n0.000000 0.000000 14.693458\nSn H C N Cl\n2 32 8 4 12\ndirect\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.879175 0.654829 0.238977 H\n0.120825 0.654829 0.238977 H\n0.000000 0.941584 0.434275 H\n0.500000 0.558416 0.934275 H\n0.878571 0.065359 0.671208 H\n0.621429 0.565359 0.828792 H\n0.500000 0.964338 0.217717 H\n0.121429 0.934641 0.328792 H\n0.388559 0.852144 0.904340 H\n0.378571 0.565359 0.828792 H\n0.620825 0.154829 0.261023 H\n0.611441 0.147856 0.095660 H\n0.111441 0.647856 0.404340 H\n0.611441 0.852144 0.904340 H\n0.888559 0.647856 0.404340 H\n0.120825 0.345171 0.761023 H\n0.111441 0.352144 0.595660 H\n0.500000 0.441584 0.065725 H\n0.878571 0.934641 0.328792 H\n0.388559 0.147856 0.095660 H\n0.621429 0.434641 0.171208 H\n0.379175 0.154829 0.261023 H\n0.000000 0.464338 0.282283 H\n0.379175 0.845171 0.738977 H\n0.121429 0.065359 0.671208 H\n0.000000 0.058416 0.565725 H\n0.879175 0.345171 0.761023 H\n0.500000 0.035662 0.782283 H\n0.620825 0.845171 0.738977 H\n0.378571 0.434641 0.171208 H\n0.888559 0.352144 0.595660 H\n0.000000 0.535662 0.717717 H\n0.000000 0.609444 0.275336 C\n0.000000 0.109901 0.635238 C\n0.500000 0.890556 0.775336 C\n0.500000 0.109444 0.224664 C\n0.500000 0.609901 0.864762 C\n0.000000 0.890099 0.364762 C\n0.500000 0.390099 0.135238 C\n0.000000 0.390556 0.724664 C\n0.000000 0.691511 0.367736 N\n0.000000 0.308489 0.632264 N\n0.500000 0.191511 0.132264 N\n0.500000 0.808489 0.867736 N\n0.258116 0.308043 0.436626 Cl\n0.758116 0.191957 0.936626 Cl\n0.500000 0.321556 0.641852 Cl\n0.758116 0.808043 0.063374 Cl\n0.500000 0.678444 0.358148 Cl\n0.258116 0.691957 0.563374 Cl\n0.741884 0.691957 0.563374 Cl\n0.241884 0.191957 0.936626 Cl\n0.000000 0.821556 0.858148 Cl\n0.241884 0.808043 0.063374 Cl\n0.741884 0.308043 0.436626 Cl\n0.000000 0.178444 0.141852 Cl\n",
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{
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{
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -353.7626174,
"band_gap": 1.4357,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.999663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.118000Z",
"spacegroup": 14
}
]
}