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{
"id": "mp-20463",
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{
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"structure_string": "Zn16 Ge40 N64\n1.0\n11.287947 -0.000000 0.000000\n-0.000000 10.420533 0.000000\n0.000000 0.000000 14.138947\nZn Ge N\n16 40 64\ndirect\n0.073228 0.130283 0.017839 Zn\n0.573228 0.369717 0.982161 Zn\n0.926772 0.630283 0.482161 Zn\n0.426772 0.869717 0.517839 Zn\n0.926772 0.869717 0.982161 Zn\n0.426772 0.630283 0.017839 Zn\n0.073228 0.369717 0.517839 Zn\n0.573228 0.130283 0.482161 Zn\n0.341878 0.106407 0.034556 Zn\n0.841878 0.393593 0.965444 Zn\n0.658122 0.606407 0.465444 Zn\n0.158122 0.893593 0.534556 Zn\n0.658122 0.893593 0.965444 Zn\n0.158122 0.606407 0.034556 Zn\n0.341878 0.393593 0.534556 Zn\n0.841878 0.106407 0.465444 Zn\n0.398633 0.238773 0.839185 Ge\n0.898633 0.261227 0.160815 Ge\n0.601367 0.738773 0.660815 Ge\n0.101367 0.761227 0.339185 Ge\n0.601367 0.761227 0.160815 Ge\n0.101367 0.738773 0.839185 Ge\n0.398633 0.261227 0.339185 Ge\n0.898633 0.238773 0.660815 Ge\n0.163970 0.241247 0.718442 Ge\n0.663970 0.258753 0.281558 Ge\n0.836030 0.741247 0.781558 Ge\n0.336030 0.758753 0.218442 Ge\n0.836030 0.758753 0.281558 Ge\n0.336030 0.741247 0.718442 Ge\n0.163970 0.258753 0.218442 Ge\n0.663970 0.241247 0.781558 Ge\n0.253738 0.982140 0.836621 Ge\n0.753738 0.517860 0.163379 Ge\n0.746262 0.482140 0.663379 Ge\n0.246262 0.017860 0.336621 Ge\n0.746262 0.017860 0.163379 Ge\n0.246262 0.482140 0.836621 Ge\n0.253738 0.517860 0.336621 Ge\n0.753738 0.982140 0.663379 Ge\n0.984444 0.006145 0.784839 Ge\n0.484444 0.493855 0.215161 Ge\n0.015556 0.506145 0.715161 Ge\n0.515556 0.993855 0.284839 Ge\n0.015556 0.993855 0.215161 Ge\n0.515556 0.506145 0.784839 Ge\n0.984444 0.493855 0.284839 Ge\n0.484444 0.006145 0.715161 Ge\n0.822397 0.137889 0.961005 Ge\n0.322397 0.362111 0.038995 Ge\n0.177603 0.637889 0.538995 Ge\n0.677603 0.862111 0.461005 Ge\n0.177603 0.862111 0.038995 Ge\n0.677603 0.637889 0.961005 Ge\n0.822397 0.362111 0.461005 Ge\n0.322397 0.137889 0.538995 Ge\n0.923950 0.249049 0.031164 N\n0.423950 0.250951 0.968836 N\n0.076050 0.749049 0.468836 N\n0.576050 0.750951 0.531164 N\n0.076050 0.750951 0.968836 N\n0.576050 0.749049 0.031164 N\n0.923950 0.250951 0.531164 N\n0.423950 0.249049 0.468836 N\n0.945237 0.041550 0.908285 N\n0.445237 0.458450 0.091715 N\n0.054763 0.541550 0.591715 N\n0.554763 0.958450 0.408285 N\n0.054763 0.958450 0.091715 N\n0.554763 0.541550 0.908285 N\n0.945237 0.458450 0.408285 N\n0.445237 0.041550 0.591715 N\n0.725937 0.265362 0.903444 N\n0.225937 0.234638 0.096556 N\n0.274063 0.765362 0.596556 N\n0.774063 0.734638 0.403444 N\n0.274063 0.734638 0.096556 N\n0.774063 0.765362 0.903444 N\n0.725937 0.234638 0.403444 N\n0.225937 0.265362 0.596556 N\n0.258884 0.977965 0.966329 N\n0.758884 0.522035 0.033671 N\n0.741116 0.477965 0.533671 N\n0.241116 0.022035 0.466329 N\n0.741116 0.022035 0.033671 N\n0.241116 0.477965 0.966329 N\n0.258884 0.522035 0.466329 N\n0.758884 0.977965 0.533671 N\n0.024015 0.146032 0.708989 N\n0.524015 0.353968 0.291011 N\n0.975985 0.646032 0.791011 N\n0.475985 0.853968 0.208989 N\n0.975985 0.853968 0.291011 N\n0.475985 0.646032 0.708989 N\n0.024015 0.353968 0.208989 N\n0.524015 0.146032 0.791011 N\n0.375942 0.898773 0.774685 N\n0.875942 0.601227 0.225315 N\n0.624058 0.398773 0.725315 N\n0.124058 0.101227 0.274685 N\n0.624058 0.101227 0.225315 N\n0.124058 0.398773 0.774685 N\n0.375942 0.601227 0.274685 N\n0.875942 0.898773 0.725315 N\n0.260978 0.155025 0.803274 N\n0.760978 0.344975 0.196726 N\n0.739022 0.655025 0.696726 N\n0.239022 0.844975 0.303274 N\n0.739022 0.844975 0.196726 N\n0.239022 0.655025 0.803274 N\n0.260978 0.344975 0.303274 N\n0.760978 0.155025 0.696726 N\n0.118935 0.903720 0.789774 N\n0.618935 0.596280 0.210226 N\n0.881065 0.403720 0.710226 N\n0.381065 0.096280 0.289774 N\n0.881065 0.096280 0.210226 N\n0.381065 0.403720 0.789774 N\n0.118935 0.596280 0.289774 N\n0.618935 0.903720 0.710226 N\n",
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"chemical_system": "Ge-N-Zn",
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"volume": 1663.1137777860201,
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"formula_full": "Zn16 Ge40 N64",
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"updated_at": "2021-11-28T01:36:49.302000Z",
"spacegroup": 61
},
{
"id": "mp-1211061",
"created_at": "2022-09-04T14:45:03.070317Z",
"structure_string": "Na8 Hf2 C16 O38\n1.0\n3.768125 -9.499910 0.000000\n3.768125 9.499910 0.000000\n0.000000 0.000000 12.262817\nNa Hf C O\n8 2 16 38\ndirect\n0.020988 0.557798 0.331851 Na\n0.979012 0.442202 0.831851 Na\n0.442202 0.979012 0.168149 Na\n0.557798 0.020988 0.668149 Na\n0.140031 0.140031 0.000000 Na\n0.859969 0.859969 0.500000 Na\n0.586476 0.413524 0.250000 Na\n0.413524 0.586476 0.750000 Na\n0.391433 0.608567 0.250000 Hf\n0.608567 0.391433 0.750000 Hf\n0.038227 0.228527 0.358630 C\n0.961773 0.771473 0.858630 C\n0.771473 0.961773 0.141370 C\n0.228527 0.038227 0.641370 C\n0.180505 0.215144 0.341155 C\n0.819495 0.784856 0.841155 C\n0.784856 0.819495 0.158845 C\n0.215144 0.180505 0.658845 C\n0.145166 0.551619 0.066937 C\n0.854834 0.448381 0.566937 C\n0.448381 0.854834 0.433063 C\n0.551619 0.145166 0.933063 C\n0.227172 0.482705 0.016879 C\n0.772828 0.517295 0.516879 C\n0.517295 0.772828 0.483121 C\n0.482705 0.227172 0.983121 C\n0.215748 0.628437 0.161858 O\n0.784252 0.371563 0.661858 O\n0.371563 0.784252 0.338142 O\n0.628437 0.215748 0.838142 O\n0.329452 0.357528 0.286346 O\n0.670548 0.642472 0.786346 O\n0.642472 0.670548 0.213654 O\n0.357528 0.329452 0.713654 O\n0.895832 0.578452 0.172843 O\n0.104168 0.421548 0.672843 O\n0.421548 0.104168 0.327157 O\n0.578452 0.895832 0.827157 O\n0.109244 0.389947 0.324011 O\n0.890756 0.610053 0.824011 O\n0.610053 0.890756 0.175989 O\n0.389947 0.109244 0.675989 O\n0.323843 0.485401 0.086786 O\n0.676157 0.514599 0.586786 O\n0.514599 0.676157 0.413214 O\n0.485401 0.323843 0.913214 O\n0.805961 0.573001 0.420905 O\n0.194039 0.426999 0.920905 O\n0.426999 0.194039 0.079095 O\n0.573001 0.805961 0.579095 O\n0.906489 0.120094 0.100873 O\n0.093511 0.879906 0.600873 O\n0.879906 0.093511 0.399127 O\n0.120094 0.906489 0.899127 O\n0.078614 0.144258 0.622388 O\n0.921386 0.855742 0.122388 O\n0.855742 0.921386 0.877612 O\n0.144258 0.078614 0.377612 O\n0.023708 0.528793 0.018000 O\n0.976292 0.471207 0.518000 O\n0.471207 0.976292 0.482000 O\n0.528793 0.023708 0.982000 O\n0.708696 0.291304 0.250000 O\n0.291304 0.708696 0.750000 O\n",
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"spacegroup": 20
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{
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"structure_string": "Mn8 Si4 O16\n1.0\n4.948533 0.000000 -0.000007\n0.000000 6.340876 0.000001\n-0.000015 0.000001 10.758265\nMn Si O\n8 4 16\ndirect\n0.988870 0.249998 0.279922 Mn\n0.011147 0.750000 0.720067 Mn\n0.000007 0.500005 0.999999 Mn\n0.000004 0.999999 0.000003 Mn\n0.488862 0.750000 0.220050 Mn\n0.511155 0.250000 0.779960 Mn\n0.499996 0.499999 0.500000 Mn\n0.499985 0.999995 0.500005 Mn\n0.927063 0.750000 0.404006 Si\n0.427069 0.250000 0.095989 Si\n0.072934 0.250000 0.595993 Si\n0.572929 0.750000 0.904011 Si\n0.710560 0.750000 0.046632 O\n0.210579 0.250000 0.453372 O\n0.289437 0.250000 0.953367 O\n0.789418 0.750000 0.546627 O\n0.241829 0.750000 0.906274 O\n0.741839 0.250000 0.593720 O\n0.758169 0.250000 0.093726 O\n0.258158 0.750000 0.406279 O\n0.213154 0.458450 0.663445 O\n0.713141 0.541541 0.836548 O\n0.786844 0.958450 0.336555 O\n0.286856 0.041541 0.163452 O\n0.786844 0.541550 0.336555 O\n0.286856 0.458459 0.163452 O\n0.213154 0.041550 0.663445 O\n0.713141 0.958459 0.836548 O\n",
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{
"id": "mp-554129",
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"structure_string": "Br12 N4 O16 F40\n1.0\n8.511809 0.000000 0.000000\n0.000000 9.100600 0.000000\n0.000000 0.000000 15.523596\nBr N O F\n12 4 16 40\ndirect\n0.601997 0.278959 0.436717 Br\n0.398003 0.778959 0.063283 Br\n0.980094 0.500000 0.500000 Br\n0.601997 0.721041 0.563283 Br\n0.814987 0.772889 0.300759 Br\n0.185013 0.272889 0.199241 Br\n0.185013 0.727111 0.800759 Br\n0.814987 0.227111 0.699241 Br\n0.003711 0.500000 0.000000 Br\n0.996289 0.000000 0.500000 Br\n0.398003 0.221041 0.936717 Br\n0.019906 0.000000 0.000000 Br\n0.685254 0.280428 0.171013 N\n0.314746 0.780428 0.328987 N\n0.685254 0.719572 0.828987 N\n0.314746 0.219572 0.671013 N\n0.468341 0.374671 0.391363 O\n0.719451 0.839612 0.837476 O\n0.280549 0.339612 0.662524 O\n0.649588 0.599891 0.819660 O\n0.269910 0.576284 0.775898 O\n0.719451 0.160388 0.162524 O\n0.649588 0.400109 0.180340 O\n0.269910 0.423716 0.224102 O\n0.531659 0.874671 0.108637 O\n0.531659 0.125329 0.891363 O\n0.730090 0.076284 0.724102 O\n0.350412 0.900109 0.319660 O\n0.468341 0.625329 0.608637 O\n0.280549 0.660388 0.337476 O\n0.350412 0.099891 0.680340 O\n0.730090 0.923716 0.275898 O\n0.627143 0.340140 0.704008 F\n0.270144 0.000000 0.000000 F\n0.018700 0.051654 0.119932 F\n0.862167 0.687340 0.198313 F\n0.846326 0.364882 0.028841 F\n0.833445 0.851145 0.463371 F\n0.019942 0.148939 0.702917 F\n0.846326 0.635118 0.971159 F\n0.456570 0.591830 0.088888 F\n0.264465 0.231571 0.838512 F\n0.805168 0.000000 0.000000 F\n0.372857 0.840140 0.795992 F\n0.981300 0.551654 0.380068 F\n0.833445 0.148855 0.536629 F\n0.495220 0.252874 0.542507 F\n0.543430 0.091830 0.411112 F\n0.862167 0.312660 0.801687 F\n0.504780 0.247126 0.042507 F\n0.456570 0.408170 0.911112 F\n0.153674 0.864882 0.471159 F\n0.980058 0.351061 0.202917 F\n0.729856 0.500000 0.500000 F\n0.627143 0.659860 0.295992 F\n0.019942 0.851061 0.297083 F\n0.504780 0.752874 0.957493 F\n0.166555 0.351145 0.036629 F\n0.018700 0.948346 0.880068 F\n0.495220 0.747126 0.457493 F\n0.543430 0.908170 0.588888 F\n0.372857 0.159860 0.204008 F\n0.166555 0.648855 0.963371 F\n0.153674 0.135118 0.528841 F\n0.137833 0.187340 0.301687 F\n0.264465 0.768429 0.161488 F\n0.980058 0.648939 0.797083 F\n0.194832 0.500000 0.500000 F\n0.981300 0.448346 0.619932 F\n0.735535 0.268429 0.338512 F\n0.137833 0.812660 0.698313 F\n0.735535 0.731571 0.661488 F\n",
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"spacegroup": 18
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{
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"elements": [
"Tl",
"Ni",
"H",
"Se",
"O"
],
"chemical_system": "H-Ni-O-Se-Tl",
"density": 3.906819422517969,
"density_atomic": 0.08466372048191878,
"volume": 732.3089470565027,
"volume_molar": 7.113012191905883,
"formula_full": "Tl4 Ni2 H24 Se4 O28",
"formula_reduced": "Tl2NiH12(SeO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -333.62273546,
"energy_per_atom": -5.381011862258065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.30473546,
"band_gap": 3.8339,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9995658,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.707000Z",
"spacegroup": 14
}
]
}