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{
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{
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{
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{
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"structure_string": "Bi2 Te3\n1.0\n1.022711 6.375158 28.483073\n-3.461937 4.019199 8.793587\n-1.848092 -5.649681 -13.642466\nBi Te\n2 3\ndirect\n0.240522 0.520504 0.000000 Bi\n0.759478 0.479496 0.000000 Bi\n0.000000 0.000000 0.000000 Te\n0.405872 0.322199 0.000000 Te\n0.594128 0.677801 0.000000 Te\n",
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{
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"created_at": "2022-09-04T14:39:33.484159Z",
"structure_string": "Hf1 Mg6 B1 O7\n1.0\n8.820571 -0.000000 0.000000\n0.000000 4.322303 0.000000\n0.000000 0.000000 4.322303\nHf Mg B O\n1 6 1 7\ndirect\n-0.012374 0.500000 0.500000 Hf\n0.491291 -0.000000 0.000000 Mg\n0.488844 0.500000 0.500000 Mg\n0.245167 -0.000000 0.500000 Mg\n0.736697 0.000000 0.500000 Mg\n0.245167 0.500000 0.000000 Mg\n0.736697 0.500000 -0.000000 Mg\n0.206959 0.000000 -0.000000 B\n0.715093 -0.000000 0.000000 O\n0.228814 0.500000 0.500000 O\n0.743754 0.500000 0.500000 O\n0.976020 -0.000000 0.500000 O\n0.485926 -0.000000 0.500000 O\n0.976020 0.500000 -0.000000 O\n0.485926 0.500000 -0.000000 O\n",
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{
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"created_at": "2022-09-04T14:39:33.485333Z",
"structure_string": "Hf20 Co5 P11\n1.0\n3.594152 0.000000 0.000000\n0.000000 10.224633 0.000000\n0.000000 0.076795 17.080650\nHf Co P\n20 5 11\ndirect\n0.000000 0.014545 0.228727 Hf\n0.000000 0.487336 0.727863 Hf\n0.500000 0.987842 0.772247 Hf\n0.500000 0.512161 0.267622 Hf\n0.000000 0.380199 0.027203 Hf\n0.000000 0.121507 0.523499 Hf\n0.500000 0.621077 0.978004 Hf\n0.500000 0.878538 0.476834 Hf\n0.000000 0.745675 0.332097 Hf\n0.000000 0.753670 0.831881 Hf\n0.500000 0.253002 0.668011 Hf\n0.500000 0.250312 0.168366 Hf\n0.000000 0.440778 0.423074 Hf\n0.000000 0.060597 0.923556 Hf\n0.500000 0.560818 0.576040 Hf\n0.500000 0.940193 0.076306 Hf\n0.000000 0.678464 0.132352 Hf\n0.000000 0.815349 0.631603 Hf\n0.500000 0.314997 0.867553 Hf\n0.500000 0.183600 0.368883 Hf\n0.000000 0.132945 0.087855 Co\n0.000000 0.366311 0.588187 Co\n0.500000 0.864914 0.911151 Co\n0.500000 0.632960 0.413641 Co\n0.500000 0.496669 0.113510 Co\n0.000000 0.689129 0.490559 P\n0.000000 0.812222 0.990885 P\n0.500000 0.311871 0.509163 P\n0.500000 0.187107 0.007785 P\n0.000000 0.312754 0.283312 P\n0.000000 0.185637 0.782169 P\n0.500000 0.685300 0.717718 P\n0.500000 0.818018 0.218220 P\n0.000000 0.993853 0.384376 P\n0.000000 0.504131 0.883830 P\n0.500000 0.005517 0.615920 P\n",
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{
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"structure_string": "Sr1 La3 Cr4 O12\n1.0\n2.789462 1.610662 4.473417\n-5.598671 -3.232463 4.490567\n2.788878 -4.830725 -0.000094\nSr La Cr O\n1 3 4 12\ndirect\n0.500065 0.250017 0.001970 Sr\n0.000034 0.749955 0.496119 La\n0.500021 0.749979 0.000920 La\n0.999851 0.250056 0.500680 La\n0.999711 0.000717 0.999480 Cr\n0.500218 0.001347 0.499610 Cr\n0.000333 0.499274 0.999497 Cr\n0.499721 0.498670 0.499575 Cr\n0.999973 0.749947 0.061068 O\n0.500112 0.249809 0.552968 O\n0.000010 0.250109 0.933337 O\n0.499897 0.750117 0.436350 O\n0.217707 0.535205 0.718289 O\n0.782117 0.964907 0.718064 O\n0.722469 0.023636 0.223328 O\n0.277227 0.476436 0.222784 O\n0.720286 0.536609 0.779537 O\n0.279995 0.963283 0.778998 O\n0.211344 0.027055 0.288791 O\n0.788908 0.472873 0.288634 O\n",
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{
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{
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"structure_string": "Sr1 Mg14 Si1\n1.0\n6.556527 0.126559 0.000000\n-3.168660 5.488280 0.000000\n0.000000 0.000000 10.466417\nSr Mg Si\n1 14 1\ndirect\n0.149680 0.824839 0.125000 Sr\n0.158544 0.329271 0.625000 Mg\n0.167393 0.833696 0.625000 Mg\n0.642068 0.331258 0.125000 Mg\n0.664706 0.327012 0.625000 Mg\n0.642068 0.810809 0.125000 Mg\n0.664706 0.837693 0.625000 Mg\n0.338652 0.175724 0.383406 Mg\n0.338652 0.175724 0.866594 Mg\n0.338652 0.662929 0.383406 Mg\n0.338652 0.662929 0.866594 Mg\n0.847132 0.173566 0.357369 Mg\n0.847132 0.173566 0.892631 Mg\n0.828294 0.664147 0.390207 Mg\n0.828294 0.664147 0.859793 Mg\n0.205379 0.352689 0.125000 Si\n",
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{
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.447343 14.705802 0.000000\n-1.447343 14.705802 0.000000\n0.000000 0.885614 5.063668\nLi Mn Co O\n7 2 3 12\ndirect\n0.590507 0.590507 0.094541 Li\n0.745434 0.745434 0.236383 Li\n0.914169 0.914169 0.421392 Li\n0.087943 0.087943 0.585249 Li\n0.247752 0.247752 0.744910 Li\n0.414526 0.414526 0.919189 Li\n0.166945 0.166945 0.166543 Li\n0.999833 0.999833 0.003911 Mn\n0.666891 0.666891 0.665050 Mn\n0.332870 0.332870 0.331871 Co\n0.500542 0.500542 0.502220 Co\n0.832790 0.832790 0.832446 Co\n0.537449 0.537449 0.828255 O\n0.705756 0.705756 0.928658 O\n0.872008 0.872008 0.133313 O\n0.036023 0.036023 0.287513 O\n0.203228 0.203228 0.477258 O\n0.372561 0.372561 0.633596 O\n0.626473 0.626473 0.403165 O\n0.795887 0.795887 0.525672 O\n0.963664 0.963664 0.715467 O\n0.129830 0.129830 0.855003 O\n0.295181 0.295181 0.027448 O\n0.461737 0.461737 0.180946 O\n",
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{
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"structure_string": "Mn4 Al2 O8\n1.0\n0.000000 4.249844 4.249844\n4.249844 0.000000 4.249844\n4.249844 4.249844 0.000000\nMn Al O\n4 2 8\ndirect\n0.125000 0.125000 0.625000 Mn\n0.125000 0.125000 0.125000 Mn\n0.125000 0.625000 0.125000 Mn\n0.625000 0.125000 0.125000 Mn\n0.750000 0.750000 0.750000 Al\n0.500000 0.500000 0.500000 Al\n0.874693 0.375922 0.874693 O\n0.874078 0.375307 0.375307 O\n0.375307 0.375307 0.874078 O\n0.375307 0.375307 0.375307 O\n0.375922 0.874693 0.874693 O\n0.375307 0.874078 0.375307 O\n0.874693 0.874693 0.375922 O\n0.874693 0.874693 0.874693 O\n",
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"density": 4.345235042781955,
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"formula_full": "Mn4 Al2 O8",
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"updated_at": "2021-11-28T01:34:33.394000Z",
"spacegroup": 227
},
{
"id": "mp-676763",
"created_at": "2022-09-04T14:39:33.453265Z",
"structure_string": "Sb5 H35 F55\n1.0\n6.158675 0.000000 0.000000\n0.146016 6.546318 0.000000\n0.577383 1.522108 26.476947\nSb H F\n5 35 55\ndirect\n0.428096 0.455928 0.803337 Sb\n0.856234 0.814816 0.629327 Sb\n0.247597 0.246611 0.422357 Sb\n0.570171 0.613180 0.208477 Sb\n0.837395 0.922004 0.987788 Sb\n0.851214 0.617528 0.906769 H\n0.354129 0.037459 0.756702 H\n0.380478 0.406806 0.683060 H\n0.446737 0.055169 0.912921 H\n0.795568 0.438067 0.547765 H\n0.910739 0.341467 0.771620 H\n0.088662 0.925269 0.076289 H\n0.813346 0.803851 0.810973 H\n0.763695 0.859738 0.507421 H\n0.929980 0.375428 0.701385 H\n0.210725 0.716271 0.339608 H\n0.263080 0.698276 0.572477 H\n0.712156 0.356534 0.894548 H\n0.390232 0.204981 0.616133 H\n0.026062 0.249388 0.308719 H\n0.246722 0.738588 0.499327 H\n0.342075 0.742862 0.897099 H\n0.532177 0.187637 0.153824 H\n0.763426 0.043493 0.397837 H\n0.136569 0.865740 0.716320 H\n0.775237 0.701440 0.435548 H\n0.359685 0.562486 0.108894 H\n0.764211 0.099864 0.288990 H\n0.723543 0.190954 0.675739 H\n0.880197 0.454965 0.135753 H\n0.555464 0.243780 0.548998 H\n0.200956 0.105048 0.204302 H\n0.127645 0.064619 0.911093 H\n0.124242 0.718219 0.252730 H\n0.065564 0.694392 0.432738 H\n0.394803 0.039334 0.096532 H\n0.853693 0.661638 0.289777 H\n0.403515 0.478573 0.986768 H\n0.439210 0.040470 0.275035 H\n0.086020 0.449928 0.090151 H\n0.123517 0.811660 0.983663 F\n0.342154 0.597476 0.901758 F\n0.579578 0.272782 0.888758 F\n0.430661 0.117276 0.783099 F\n0.650094 0.059169 0.681137 F\n0.271894 0.475439 0.084832 F\n0.958937 0.774162 0.701519 F\n0.742422 0.370262 0.800836 F\n0.553400 0.035645 0.974787 F\n0.282839 0.929729 0.720571 F\n0.902483 0.524590 0.563745 F\n0.982010 0.296305 0.456111 F\n0.314341 0.365938 0.992497 F\n0.332237 0.991686 0.894013 F\n0.351303 0.115022 0.481759 F\n0.174593 0.725962 0.615919 F\n0.038641 0.329795 0.747114 F\n0.982071 0.114909 0.923004 F\n0.643219 0.328439 0.524190 F\n0.363717 0.716637 0.339895 F\n0.642420 0.012402 0.299769 F\n0.559620 0.728569 0.810182 F\n0.779678 0.801198 0.922906 F\n0.962168 0.839867 0.815059 F\n0.823028 0.392300 0.673478 F\n0.688683 0.562874 0.281040 F\n0.451355 0.077478 0.387555 F\n0.353512 0.680889 0.538917 F\n0.452829 0.504583 0.728345 F\n0.002331 0.740436 0.293298 F\n0.500711 0.316055 0.200508 F\n0.146786 0.115913 0.170541 F\n0.981736 0.081540 0.619185 F\n0.317896 0.352710 0.652726 F\n0.447269 0.123763 0.588240 F\n0.153727 0.790982 0.468086 F\n0.935680 0.872516 0.072737 F\n0.858643 0.511463 0.180774 F\n0.911822 0.036346 0.386902 F\n0.818500 0.929510 0.535884 F\n0.568043 0.131111 0.121347 F\n0.702469 0.683271 0.016280 F\n0.408278 0.483225 0.427846 F\n0.966929 0.638857 0.405869 F\n0.674743 0.778073 0.457857 F\n0.938514 0.241475 0.279082 F\n0.305335 0.964553 0.072975 F\n0.203771 0.683613 0.219013 F\n0.156145 0.331692 0.355275 F\n0.888992 0.479070 0.895198 F\n0.699044 0.882499 0.202831 F\n0.290043 0.046227 0.261799 F\n0.483882 0.664830 0.135337 F\n0.910262 0.417466 0.098036 F\n0.895437 0.178101 0.013069 F\n",
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"elements": [
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"H",
"F"
],
"chemical_system": "F-H-Sb",
"density": 2.627386139421471,
"density_atomic": 0.08899616950467,
"volume": 1067.4616731118406,
"volume_molar": 6.766741527773275,
"formula_full": "Sb5 H35 F55",
"formula_reduced": "SbH7F11",
"formula_anonymous": "AB7C11",
"energy": -428.04214385,
"energy_per_atom": -4.505706777368421,
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"energy_uncorrected": -402.63214385,
"band_gap": 0.395,
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"updated_at": "2021-11-28T01:34:27.576000Z",
"spacegroup": 1
}
]
}