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{
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{
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{
"id": "mp-1221725",
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"structure_string": "Mn4 Cu1\n1.0\n10.378159 -1.245781 0.000000\n10.378159 1.245781 0.000000\n10.228617 0.000000 2.152568\nMn Cu\n4 1\ndirect\n0.596347 0.596347 0.596347 Mn\n0.200977 0.200977 0.200977 Mn\n0.799023 0.799023 0.799023 Mn\n0.403653 0.403653 0.403653 Mn\n0.000000 0.000000 0.000000 Cu\n",
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{
"id": "mp-1181732",
"created_at": "2022-09-04T14:47:30.297519Z",
"structure_string": "Mo6 Se8\n1.0\n9.616935 1.815960 3.929200\n-3.987451 1.613070 1.946432\n-4.046063 -5.787864 4.783569\nMo Se\n6 8\ndirect\n0.059504 0.770190 0.892057 Mo\n0.468419 0.477065 0.352015 Mo\n0.234082 0.366097 0.976882 Mo\n0.940496 0.229810 0.107943 Mo\n0.531581 0.522935 0.647985 Mo\n0.765918 0.633903 0.023118 Mo\n0.188916 0.253070 0.266639 Se\n0.513411 0.053780 0.322312 Se\n0.884357 0.413129 0.311211 Se\n0.811084 0.746930 0.733361 Se\n0.486589 0.946220 0.677688 Se\n0.115643 0.586871 0.688789 Se\n0.620485 0.845204 0.075717 Se\n0.379515 0.154796 0.924283 Se\n",
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"formula_full": "Mo6 Se8",
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{
"id": "mp-30785",
"created_at": "2022-09-04T14:47:43.031784Z",
"structure_string": "Mn3 Pt1\n1.0\n3.889221 0.000000 0.000000\n0.000000 3.889221 0.000000\n0.000000 0.000000 3.889221\nMn Pt\n3 1\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Pt\n",
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},
{
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"created_at": "2022-09-04T14:47:29.432448Z",
"structure_string": "Si1 Te2\n1.0\n1.894677 -3.281677 0.000000\n1.894677 3.281677 0.000000\n0.000000 0.000000 7.197909\nSi Te\n1 2\ndirect\n0.000000 0.000000 0.000000 Si\n0.333333 0.666667 0.772740 Te\n0.666667 0.333333 0.227260 Te\n",
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{
"id": "mp-1355499",
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"structure_string": "Li1 Te3\n1.0\n-3.104027 3.104027 3.104027\n3.104027 -3.104027 3.104027\n3.104027 3.104027 -3.104027\nLi Te\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.500000 0.500000 Te\n",
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{
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"structure_string": "Ca16 In6\n1.0\n9.583966 0.000000 0.000000\n-4.782631 8.416544 0.000000\n-1.851896 -2.770274 9.153118\nCa In\n16 6\ndirect\n0.922813 0.771724 0.392079 Ca\n0.701609 0.499892 0.608747 Ca\n0.468989 0.299486 0.849265 Ca\n0.531011 0.700514 0.150735 Ca\n0.119595 0.598032 0.851509 Ca\n0.298391 0.500108 0.391253 Ca\n0.334961 0.878663 0.610243 Ca\n0.077187 0.228276 0.607921 Ca\n0.665039 0.121337 0.389757 Ca\n0.880405 0.401968 0.148491 Ca\n0.459553 0.291934 0.203311 Ca\n0.774409 0.154891 0.798678 Ca\n0.042217 0.938950 0.829879 Ca\n0.957783 0.061050 0.170121 Ca\n0.540447 0.708066 0.796689 Ca\n0.225591 0.845109 0.201322 Ca\n0.826778 0.662319 0.000154 In\n0.676771 0.840401 0.527711 In\n0.000000 0.500000 0.500000 In\n0.173222 0.337681 0.999846 In\n0.500000 0.000000 0.000000 In\n0.323229 0.159599 0.472289 In\n",
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{
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"structure_string": "Ti39 O65\n1.0\n10.960920 0.054574 -0.188351\n0.052162 10.585673 0.069408\n-0.185724 0.070308 11.003096\nTi O\n39 65\ndirect\n0.532758 0.542047 0.250098 Ti\n0.632179 0.861581 0.589925 Ti\n0.462715 0.055808 0.121150 Ti\n0.546384 0.589653 0.657209 Ti\n0.080139 0.687711 0.136568 Ti\n0.195324 0.153423 0.980951 Ti\n0.721096 0.299310 0.133310 Ti\n0.740902 0.181429 0.682643 Ti\n0.588019 0.908939 0.842024 Ti\n0.348785 0.564310 0.794940 Ti\n0.892002 0.563211 0.274552 Ti\n0.155144 0.324672 0.505912 Ti\n0.628778 0.478773 0.949057 Ti\n0.069397 0.944454 0.916692 Ti\n0.676383 0.820840 0.202152 Ti\n0.876455 0.503745 0.623896 Ti\n0.405378 0.044650 0.410584 Ti\n0.337785 0.849357 0.755131 Ti\n0.617698 0.290446 0.448800 Ti\n0.119627 0.628285 0.617819 Ti\n0.882282 0.860492 0.646410 Ti\n0.716479 0.621899 0.461482 Ti\n0.902070 0.906514 0.184159 Ti\n0.246315 0.098692 0.686663 Ti\n0.692950 0.054397 0.354237 Ti\n0.843456 0.711273 0.871627 Ti\n0.985461 0.240557 0.800477 Ti\n0.151464 0.511539 0.932997 Ti\n0.529152 0.156973 0.911340 Ti\n0.366374 0.702789 0.472121 Ti\n0.030202 0.144847 0.271299 Ti\n0.436420 0.302628 0.707340 Ti\n0.381941 0.739805 0.059456 Ti\n0.243444 0.501908 0.233105 Ti\n0.166439 0.910201 0.477418 Ti\n0.205298 0.990207 0.163174 Ti\n0.936679 0.112547 0.553997 Ti\n0.884986 0.474315 0.975963 Ti\n0.364200 0.380046 0.010367 Ti\n0.844374 0.032205 0.689209 O\n0.218830 0.013302 0.856200 O\n0.966109 0.679529 0.624387 O\n0.281851 0.397831 0.847623 O\n0.356150 0.867950 0.414558 O\n0.793681 0.915897 0.313299 O\n0.720465 0.806994 0.763544 O\n0.583408 0.990241 0.477975 O\n0.264755 0.070436 0.501149 O\n0.405167 0.444238 0.174402 O\n0.384960 0.587009 0.352620 O\n0.012923 0.110984 0.919773 O\n0.864571 0.432776 0.157786 O\n0.490384 0.904716 0.695906 O\n0.748088 0.607269 0.981488 O\n0.342122 0.908508 0.094770 O\n0.133598 0.164952 0.142727 O\n0.284183 0.272944 0.616462 O\n0.217777 0.389432 0.375175 O\n0.890611 0.102873 0.194739 O\n0.078097 0.458668 0.589175 O\n0.514330 0.342296 0.877984 O\n0.872412 0.519605 0.438973 O\n0.418673 0.473534 0.645564 O\n0.399900 0.138944 0.777004 O\n0.761009 0.164146 0.503192 O\n0.362520 0.696271 0.658728 O\n0.695077 0.229594 0.294811 O\n0.535984 0.983031 0.983829 O\n0.069616 0.544817 0.250869 O\n0.344222 0.074756 0.255758 O\n0.021523 0.382262 0.898064 O\n0.202390 0.407802 0.080127 O\n0.944977 0.737258 0.236729 O\n0.619012 0.446126 0.124515 O\n0.369542 0.194730 0.020509 O\n0.700894 0.523105 0.621920 O\n0.070262 0.878546 0.081543 O\n0.609149 0.462115 0.391300 O\n0.480537 0.210155 0.414942 O\n0.964411 0.839128 0.823729 O\n0.777505 0.862667 0.070549 O\n0.174189 0.624943 0.783782 O\n0.428372 0.797971 0.898088 O\n0.550565 0.711332 0.514340 O\n0.871071 0.558537 0.797993 O\n0.072041 0.169983 0.665997 O\n0.777806 0.775944 0.523570 O\n0.756687 0.347750 0.954231 O\n0.004493 0.621757 0.995460 O\n0.251896 0.687752 0.171522 O\n0.523091 0.707885 0.151840 O\n0.719093 0.654474 0.278647 O\n0.648910 0.084037 0.806394 O\n0.026476 0.221234 0.429322 O\n0.599860 0.187826 0.076023 O\n0.863003 0.318769 0.681507 O\n0.206375 0.912107 0.651739 O\n0.996107 0.941935 0.527480 O\n0.329400 0.586307 0.972287 O\n0.586245 0.275013 0.629796 O\n0.576927 0.974684 0.236625 O\n0.182248 0.721447 0.484067 O\n0.537683 0.586205 0.828765 O\n0.094515 0.981690 0.309067 O\n",
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{
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],
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"density": 5.48826915184629,
"density_atomic": 0.22457477063481782,
"volume": 17.811439765441953,
"volume_molar": 2.681574935143821,
"formula_full": "Fe1 H3",
"formula_reduced": "FeH3",
"formula_anonymous": "AB3",
"energy": -18.05953845,
"energy_per_atom": -4.5148846125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.52253845,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6534773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.665000Z",
"spacegroup": 221
}
]
}