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{
"id": "mp-1245001",
"created_at": "2022-09-04T14:47:27.677603Z",
"structure_string": "Fe40 O40\n1.0\n10.682780 0.098612 -0.702398\n0.098780 10.332485 0.033999\n-0.706476 0.045329 9.957139\nFe O\n40 40\ndirect\n0.078735 0.915524 0.298945 Fe\n0.106894 0.506004 0.636197 Fe\n0.929136 0.285647 0.665100 Fe\n0.807887 0.147221 0.173733 Fe\n0.168739 0.775226 0.560702 Fe\n0.437943 0.739914 0.672138 Fe\n0.958853 0.435000 0.059171 Fe\n0.839365 0.589604 0.465997 Fe\n0.214643 0.344807 0.932972 Fe\n0.323590 0.237523 0.692208 Fe\n0.316945 0.431137 0.388965 Fe\n0.596187 0.532376 0.573045 Fe\n0.683399 0.787673 0.873423 Fe\n0.757058 0.886719 0.266942 Fe\n0.448647 0.982628 0.781873 Fe\n0.632117 0.428538 0.004568 Fe\n0.853490 0.682628 0.120600 Fe\n0.276989 0.010502 0.998310 Fe\n0.854720 0.064846 0.495602 Fe\n0.325925 0.733140 0.372066 Fe\n0.507501 0.944837 0.275327 Fe\n0.389606 0.505919 0.793527 Fe\n0.849063 0.021061 0.822405 Fe\n0.096824 0.051411 0.718627 Fe\n0.081730 0.611367 0.338088 Fe\n0.619386 0.001695 0.022017 Fe\n0.780980 0.519406 0.787833 Fe\n0.353458 0.057301 0.483645 Fe\n0.189484 0.646133 0.071602 Fe\n0.631063 0.216569 0.723554 Fe\n0.038067 0.854859 0.991671 Fe\n0.621486 0.308385 0.327476 Fe\n0.660255 0.832023 0.580443 Fe\n0.920131 0.761549 0.693345 Fe\n0.438543 0.739924 0.043269 Fe\n0.888135 0.365900 0.335397 Fe\n0.138313 0.226988 0.434192 Fe\n0.059425 0.154109 0.079762 Fe\n0.430633 0.254371 0.105567 Fe\n0.521865 0.562552 0.271871 Fe\n0.435269 0.566122 0.456177 O\n0.480061 0.118719 0.656900 O\n0.028430 0.761433 0.169272 O\n0.244639 0.584363 0.263817 O\n0.234977 0.199729 0.057797 O\n0.193357 0.056010 0.353682 O\n0.543580 0.590205 0.747527 O\n0.707750 0.820772 0.086193 O\n0.682395 0.482443 0.413788 O\n0.666653 0.368028 0.830585 O\n0.784882 0.216492 0.368508 O\n0.772769 0.080206 0.983902 O\n0.327961 0.261634 0.489050 O\n0.134902 0.431423 0.437274 O\n0.752364 0.665243 0.626033 O\n0.394141 0.357394 0.919246 O\n0.117753 0.481889 0.998872 O\n0.461908 0.044925 0.104269 O\n0.024444 0.168411 0.561064 O\n0.941108 0.945689 0.658372 O\n0.904025 0.991286 0.298221 O\n0.964018 0.278165 0.177424 O\n0.792274 0.161003 0.675782 O\n0.659598 0.938321 0.413854 O\n0.173594 0.336549 0.743136 O\n0.534588 0.566270 0.071877 O\n0.242717 0.818706 0.017281 O\n0.439924 0.362862 0.272769 O\n0.463020 0.765190 0.246445 O\n0.006570 0.684342 0.535609 O\n0.046748 0.035540 0.923638 O\n0.926904 0.471159 0.689595 O\n0.796972 0.527079 0.000922 O\n0.874280 0.792527 0.881432 O\n0.279012 0.059044 0.794870 O\n0.264827 0.624453 0.688838 O\n0.493929 0.823893 0.880405 O\n0.898134 0.552977 0.285541 O\n0.634696 0.280232 0.120803 O\n0.334451 0.857359 0.533475 O\n",
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"elements": [
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"formula_full": "Fe40 O40",
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"spacegroup": 1
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{
"id": "mp-1017037",
"created_at": "2022-09-04T14:46:29.180912Z",
"structure_string": "Mg12 Cd2 Ga2\n1.0\n5.009100 0.000000 0.000000\n0.000000 6.418970 0.000000\n0.000000 0.000000 10.783931\nMg Cd Ga\n12 2 2\ndirect\n0.500000 0.250174 0.583949 Mg\n0.500000 0.749826 0.583949 Mg\n0.000000 0.246993 0.414935 Mg\n0.000000 0.753007 0.414935 Mg\n0.000000 0.000000 0.667046 Mg\n0.000000 0.000000 0.169031 Mg\n0.500000 0.750174 0.083949 Mg\n0.500000 0.249826 0.083949 Mg\n0.000000 0.746993 0.914935 Mg\n0.000000 0.253007 0.914935 Mg\n0.000000 0.500000 0.167046 Mg\n0.000000 0.500000 0.669031 Mg\n0.500000 0.000000 0.833377 Cd\n0.500000 0.500000 0.333377 Cd\n0.500000 0.000000 0.332783 Ga\n0.500000 0.500000 0.832783 Ga\n",
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"formula_full": "Mg12 Cd2 Ga2",
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{
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"structure_string": "Co4 N1\n1.0\n3.724684 0.000000 0.000000\n0.000000 3.724684 0.000000\n0.000000 0.000000 3.724684\nCo N\n4 1\ndirect\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 N\n",
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{
"id": "mp-1271128",
"created_at": "2022-09-04T14:46:29.187304Z",
"structure_string": "Fe2\n1.0\n2.188900 0.338815 -0.981869\n-0.800792 2.065459 -0.981202\n1.069631 1.855593 3.028954\nFe\n2\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n",
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{
"id": "mp-20483",
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"structure_string": "Pb1\n1.0\n0.000000 2.525267 2.525267\n2.525267 0.000000 2.525267\n2.525267 2.525267 0.000000\nPb\n1\ndirect\n0.000000 0.000000 0.000000 Pb\n",
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{
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"created_at": "2022-09-04T14:46:29.192441Z",
"structure_string": "Hf4 Si4 Pt4\n1.0\n3.908504 0.000000 0.000000\n0.000000 6.594834 0.000000\n0.000000 0.000000 7.576967\nHf Si Pt\n4 4 4\ndirect\n0.750000 0.474331 0.322885 Hf\n0.250000 0.025669 0.822885 Hf\n0.750000 0.974331 0.177115 Hf\n0.250000 0.525669 0.677115 Hf\n0.250000 0.260418 0.122458 Si\n0.250000 0.760418 0.377542 Si\n0.750000 0.739582 0.877542 Si\n0.750000 0.239582 0.622458 Si\n0.250000 0.645719 0.065523 Pt\n0.250000 0.145719 0.434477 Pt\n0.750000 0.854281 0.565523 Pt\n0.750000 0.354281 0.934477 Pt\n",
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"volume": 195.3034094069246,
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"formula_full": "Hf4 Si4 Pt4",
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{
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"structure_string": "Pd1 Au3\n1.0\n4.115718 0.000000 0.000000\n0.000000 4.115718 0.000000\n0.000000 0.000000 4.115718\nPd Au\n1 3\ndirect\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n",
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{
"id": "mp-1222550",
"created_at": "2022-09-04T14:46:29.201109Z",
"structure_string": "Mg4 Fe14 O24\n1.0\n4.263656 4.280437 0.000000\n-4.263656 4.280437 0.000000\n0.000000 4.236406 12.826246\nMg Fe O\n4 14 24\ndirect\n0.166842 0.666251 0.666248 Mg\n0.833158 0.333749 0.333752 Mg\n0.666251 0.166842 0.166248 Mg\n0.333749 0.833158 0.833752 Mg\n0.628434 0.371566 0.750000 Fe\n0.298650 0.037780 0.415264 Fe\n0.962220 0.701350 0.084736 Fe\n0.371566 0.628434 0.250000 Fe\n0.037780 0.298650 0.915264 Fe\n0.701350 0.962220 0.584736 Fe\n0.500000 0.000000 0.000000 Fe\n0.167921 0.164935 0.666831 Fe\n0.832079 0.835065 0.333169 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.164935 0.167921 0.166831 Fe\n0.835065 0.832079 0.833169 Fe\n0.254203 0.254806 0.505272 O\n0.918846 0.926093 0.171807 O\n0.584715 0.592708 0.839046 O\n0.259400 0.737848 0.503019 O\n0.919498 0.398246 0.170690 O\n0.587533 0.066648 0.833727 O\n0.407292 0.415285 0.660954 O\n0.073907 0.081154 0.328193 O\n0.745194 0.745797 0.994728 O\n0.933352 0.412467 0.666273 O\n0.601754 0.080502 0.329310 O\n0.262152 0.740600 0.996981 O\n0.745797 0.745194 0.494728 O\n0.415285 0.407292 0.160954 O\n0.081154 0.073907 0.828193 O\n0.740600 0.262152 0.496981 O\n0.412467 0.933352 0.166273 O\n0.080502 0.601754 0.829310 O\n0.592708 0.584715 0.339046 O\n0.254806 0.254203 0.005272 O\n0.926093 0.918846 0.671807 O\n0.066648 0.587533 0.333727 O\n0.737848 0.259400 0.003019 O\n0.398246 0.919498 0.670690 O\n",
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{
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{
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"id": "mp-554574",
"created_at": "2022-09-04T14:46:29.237669Z",
"structure_string": "Sb8 Au2 Xe8 F44\n1.0\n8.159569 0.000000 0.000000\n-0.759639 9.396798 0.000000\n-0.837388 -3.118158 17.588396\nSb Au Xe F\n8 2 8 44\ndirect\n0.786788 0.299108 0.416908 Sb\n0.704351 0.834082 0.915331 Sb\n0.896249 0.392467 0.126369 Sb\n0.643639 0.946366 0.634695 Sb\n0.103751 0.607533 0.873631 Sb\n0.356361 0.053634 0.365305 Sb\n0.295649 0.165918 0.084669 Sb\n0.213212 0.700892 0.583092 Sb\n0.600280 0.721034 0.256612 Au\n0.399720 0.278966 0.743388 Au\n0.632436 0.304788 0.867023 Xe\n0.842604 0.742090 0.375499 Xe\n0.367564 0.695212 0.132977 Xe\n0.816459 0.890600 0.181700 Xe\n0.157396 0.257910 0.624501 Xe\n0.380111 0.555753 0.331859 Xe\n0.183541 0.109400 0.818300 Xe\n0.619889 0.444247 0.668141 Xe\n0.841757 0.117555 0.365044 F\n0.692858 0.462657 0.470358 F\n0.511391 0.979080 0.720630 F\n0.307142 0.537343 0.529642 F\n0.612205 0.713994 0.981161 F\n0.998833 0.397206 0.416300 F\n0.247380 0.096947 0.456723 F\n0.182114 0.046553 0.998534 F\n0.023406 0.443622 0.915011 F\n0.813880 0.086032 0.683691 F\n0.031722 0.468349 0.216375 F\n0.781029 0.312123 0.031915 F\n0.904323 0.704736 0.917622 F\n0.186120 0.913968 0.316309 F\n0.727810 0.786697 0.670118 F\n0.168073 0.761579 0.488295 F\n0.838681 0.221859 0.165396 F\n0.829274 0.936848 0.850806 F\n0.170726 0.063152 0.149194 F\n0.548224 0.198393 0.418905 F\n0.476030 0.052035 0.087866 F\n0.218971 0.687877 0.968085 F\n0.968278 0.531651 0.783625 F\n0.376907 0.307695 0.169698 F\n0.817886 0.953447 0.001466 F\n0.752620 0.903053 0.543277 F\n0.288949 0.649556 0.676224 F\n0.158243 0.882445 0.634956 F\n0.976594 0.556378 0.084989 F\n0.529244 0.088351 0.594368 F\n0.488609 0.020920 0.279370 F\n0.161319 0.778141 0.834604 F\n0.288577 0.511281 0.834747 F\n0.623093 0.692305 0.830302 F\n0.470756 0.911649 0.405632 F\n0.711051 0.350444 0.323776 F\n0.711423 0.488719 0.165253 F\n0.387795 0.286006 0.018839 F\n0.523970 0.947965 0.912134 F\n0.001167 0.602794 0.583700 F\n0.272190 0.213303 0.329882 F\n0.451776 0.801607 0.581095 F\n0.095677 0.295264 0.082378 F\n0.831927 0.238421 0.511705 F\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Sb",
"Au",
"Xe",
"F"
],
"chemical_system": "Au-F-Sb-Xe",
"density": 4.007112976481627,
"density_atomic": 0.045974640716850916,
"volume": 1348.569538190548,
"volume_molar": 13.098831586502703,
"formula_full": "Sb8 Au2 Xe8 F44",
"formula_reduced": "Sb4Au(Xe2F11)2",
"formula_anonymous": "AB4C4D22",
"energy": -257.10677182,
"energy_per_atom": -4.146883416451613,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.77877182,
"band_gap": 0.3779999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8527324,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.215000Z",
"spacegroup": 2
},
{
"id": "mp-1291343",
"created_at": "2022-09-04T14:46:29.240657Z",
"structure_string": "Li6 Mn8 Sn2 O16\n1.0\n1.856313 -2.714474 -5.292231\n-8.905418 -2.672620 -5.138830\n0.063691 3.322702 -5.308516\nLi Mn Sn O\n6 8 2 16\ndirect\n0.747629 0.253354 0.752753 Li\n0.249256 0.747513 0.249296 Li\n0.753463 0.249096 0.250133 Li\n0.246920 0.750929 0.747504 Li\n0.237593 0.263898 0.734711 Li\n0.758406 0.735546 0.268660 Li\n0.749837 0.748317 0.748077 Mn\n0.248514 0.250881 0.255491 Mn\n0.001715 0.001163 0.001408 Mn\n0.498411 0.498455 0.497608 Mn\n0.000719 0.999601 0.502768 Mn\n0.499890 0.502395 0.994670 Mn\n0.504710 0.997660 0.000231 Mn\n0.995662 0.502342 0.499862 Mn\n0.501144 0.000354 0.501182 Sn\n0.999788 0.499392 0.999173 Sn\n0.877897 0.381935 0.873936 O\n0.346756 0.890209 0.389179 O\n0.655849 0.109985 0.612633 O\n0.120466 0.617819 0.124391 O\n0.362540 0.378124 0.370420 O\n0.889406 0.891400 0.834343 O\n0.119657 0.114162 0.170277 O\n0.631201 0.616546 0.620998 O\n0.878640 0.376803 0.355193 O\n0.379638 0.880668 0.855893 O\n0.355387 0.373245 0.880664 O\n0.853338 0.877098 0.369531 O\n0.150504 0.125996 0.627710 O\n0.642275 0.623212 0.121807 O\n0.617860 0.122323 0.147609 O\n0.124930 0.619580 0.641890 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Sn",
"O"
],
"chemical_system": "Li-Mn-O-Sn",
"density": 4.718843426116649,
"density_atomic": 0.09330985777443569,
"volume": 342.94340130016906,
"volume_molar": 6.453916985446203,
"formula_full": "Li6 Mn8 Sn2 O16",
"formula_reduced": "Li3Mn4SnO8",
"formula_anonymous": "AB3C4D8",
"energy": -238.59981749,
"energy_per_atom": -7.4562442965625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.26381749,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9985512,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.057000Z",
"spacegroup": 1
}
]
}