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{
"id": "mp-675428",
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"structure_string": "Sr24 Ni19 O54\n1.0\n9.562482 0.000000 0.000000\n-4.780216 -8.328964 0.000000\n-0.076536 0.039856 -15.624320\nSr Ni O\n24 19 54\ndirect\n0.668133 0.692536 0.871179 Sr\n0.668439 0.690942 0.377937 Sr\n0.664463 0.000565 0.748184 Sr\n0.671300 0.010189 0.261772 Sr\n0.028807 0.333734 0.875018 Sr\n0.026972 0.336052 0.375352 Sr\n0.972453 0.307071 0.625758 Sr\n0.951198 0.290615 0.125950 Sr\n0.310492 0.972699 0.871558 Sr\n0.305951 0.971846 0.375948 Sr\n0.005705 0.641914 0.001712 Sr\n0.004279 0.644463 0.501854 Sr\n0.004617 0.669353 0.750119 Sr\n0.996080 0.668779 0.253529 Sr\n0.645739 0.012349 0.990811 Sr\n0.635719 0.998137 0.502454 Sr\n0.696217 0.667813 0.626233 Sr\n0.700177 0.668850 0.122761 Sr\n0.329927 0.015385 0.625083 Sr\n0.326381 0.038237 0.123520 Sr\n0.361962 0.351113 0.989044 Sr\n0.360381 0.354532 0.499662 Sr\n0.332696 0.326692 0.748802 Sr\n0.328182 0.317225 0.260782 Sr\n0.000001 0.999788 0.828332 Ni\n0.995272 0.997290 0.329693 Ni\n0.337712 0.610895 0.620831 Ni\n0.421900 0.785605 0.120654 Ni\n0.336772 0.672401 0.789329 Ni\n0.325764 0.663158 0.287383 Ni\n0.331719 0.664073 0.952452 Ni\n0.994727 0.996107 0.996713 Ni\n0.331942 0.670516 0.452152 Ni\n0.999897 0.001260 0.669681 Ni\n0.998132 0.000552 0.501604 Ni\n0.996950 0.002230 0.169633 Ni\n0.292726 0.524433 0.122370 Ni\n0.665131 0.335172 0.049427 Ni\n0.670166 0.337340 0.878768 Ni\n0.668750 0.335442 0.549857 Ni\n0.668286 0.334770 0.380095 Ni\n0.669391 0.336573 0.710210 Ni\n0.663761 0.333730 0.210690 Ni\n0.850282 0.852697 0.748802 O\n0.846774 0.848535 0.248893 O\n0.837144 0.990198 0.598297 O\n0.834587 0.988019 0.095371 O\n0.488435 0.683816 0.031453 O\n0.492855 0.682625 0.527238 O\n0.491895 0.687917 0.713383 O\n0.486734 0.681834 0.200464 O\n0.353651 0.514228 0.863937 O\n0.352436 0.518741 0.375896 O\n0.151932 0.161816 0.598526 O\n0.153415 0.174828 0.103346 O\n0.489360 0.829854 0.867631 O\n0.483022 0.827260 0.374601 O\n0.186460 0.507759 0.526282 O\n0.165486 0.475031 0.020350 O\n0.188629 0.515514 0.714644 O\n0.167491 0.480728 0.224820 O\n0.000877 0.150781 0.749343 O\n0.990176 0.143882 0.251296 O\n0.317314 0.830118 0.732999 O\n0.331725 0.832829 0.215654 O\n0.316935 0.831041 0.512315 O\n0.330576 0.837947 0.028602 O\n0.848699 0.011704 0.898296 O\n0.843353 0.007815 0.400657 O\n0.176739 0.650435 0.872871 O\n0.163442 0.647549 0.375300 O\n0.812985 0.316999 0.978826 O\n0.818682 0.321827 0.479329 O\n0.822182 0.331938 0.781072 O\n0.810656 0.318670 0.281620 O\n0.149429 0.002027 0.749329 O\n0.145221 0.000778 0.250406 O\n0.828023 0.480379 0.629816 O\n0.825734 0.477538 0.130105 O\n0.009210 0.848174 0.599706 O\n0.013512 0.854767 0.097163 O\n0.988821 0.835380 0.899150 O\n0.987335 0.834597 0.398751 O\n0.654922 0.175898 0.629524 O\n0.644098 0.172079 0.129118 O\n0.687041 0.503143 0.978867 O\n0.682047 0.499634 0.480274 O\n0.676864 0.496452 0.778182 O\n0.679454 0.495125 0.281300 O\n0.512947 0.188998 0.781732 O\n0.505618 0.188524 0.282640 O\n0.502452 0.190370 0.976239 O\n0.506682 0.188275 0.477525 O\n0.521918 0.346972 0.628966 O\n0.520022 0.351563 0.128626 O\n0.161151 0.147545 0.900424 O\n0.160631 0.151088 0.399649 O\n",
"nsites": 97,
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"elements": [
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"Ni",
"O"
],
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"density": 5.447054480415669,
"density_atomic": 0.07794872099224295,
"volume": 1244.4078461486613,
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"formula_full": "Sr24 Ni19 O54",
"formula_reduced": "Sr24Ni19O54",
"formula_anonymous": "A19B24C54",
"energy": -613.24210679,
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"updated_at": "2021-11-28T01:38:31.945000Z",
"spacegroup": 1
},
{
"id": "mp-1191778",
"created_at": "2022-09-04T14:48:08.584179Z",
"structure_string": "Al18 Fe4\n1.0\n0.103493 0.000000 -6.109242\n0.000000 -6.308299 0.000000\n-8.656802 0.000000 0.638883\nAl Fe\n18 4\ndirect\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.583757 0.453214 0.231659 Al\n0.416243 0.953214 0.268341 Al\n0.416243 0.546786 0.768341 Al\n0.583757 0.046786 0.731659 Al\n0.920912 0.801018 0.272931 Al\n0.079088 0.301018 0.227069 Al\n0.079088 0.198982 0.727069 Al\n0.920912 0.698982 0.772931 Al\n0.609535 0.686883 0.503935 Al\n0.390465 0.186883 0.996065 Al\n0.390465 0.313117 0.496065 Al\n0.609535 0.813117 0.003935 Al\n0.780323 0.117834 0.453890 Al\n0.219677 0.617834 0.046110 Al\n0.219677 0.882166 0.546110 Al\n0.780323 0.382166 0.953890 Al\n0.736403 0.117928 0.165433 Fe\n0.263597 0.617928 0.334567 Fe\n0.263597 0.882072 0.834567 Fe\n0.736403 0.382072 0.665433 Fe\n",
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"formula_full": "Al18 Fe4",
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"spacegroup": 14
},
{
"id": "mp-1110924",
"created_at": "2022-09-04T14:48:08.593838Z",
"structure_string": "K3 Sb1 Br6\n1.0\n0.000000 5.933807 5.933807\n5.933807 0.000000 5.933807\n5.933807 5.933807 0.000000\nK Sb Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sb\n0.763534 0.236466 0.236466 Br\n0.236466 0.236466 0.763534 Br\n0.236466 0.763534 0.763534 Br\n0.236466 0.763534 0.236466 Br\n0.763534 0.236466 0.763534 Br\n0.763534 0.763534 0.236466 Br\n",
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"volume": 417.859466425951,
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"formula_full": "K3 Sb1 Br6",
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"spacegroup": 225
},
{
"id": "mp-1203169",
"created_at": "2022-09-04T14:48:08.593960Z",
"structure_string": "U2 H26 C6 N12 Cl2 O20\n1.0\n7.368815 0.000000 0.000000\n-3.479907 9.939422 0.000000\n-2.669733 -3.497586 10.447576\nU H C N Cl O\n2 26 6 12 2 20\ndirect\n0.445891 0.416890 0.133583 U\n0.554109 0.583110 0.866417 U\n0.274010 0.312945 0.855399 H\n0.725990 0.687055 0.144601 H\n0.824201 0.040664 0.065956 H\n0.175799 0.959336 0.934044 H\n0.643162 0.090107 0.982329 H\n0.356838 0.909893 0.017671 H\n0.998180 0.363101 0.920486 H\n0.001820 0.636899 0.079514 H\n0.739055 0.274392 0.898362 H\n0.260945 0.725608 0.101638 H\n0.053365 0.754313 0.392600 H\n0.946635 0.245687 0.607400 H\n0.233681 0.678850 0.399903 H\n0.766319 0.321150 0.600097 H\n0.861590 0.326511 0.297054 H\n0.138410 0.673489 0.702946 H\n0.119829 0.429638 0.337489 H\n0.880171 0.570362 0.662511 H\n0.350635 0.108323 0.199737 H\n0.649365 0.891677 0.800263 H\n0.398732 0.058692 0.337365 H\n0.601268 0.941308 0.662635 H\n0.392757 0.362112 0.536345 H\n0.607243 0.637888 0.463655 H\n0.384088 0.194606 0.524997 H\n0.615912 0.805394 0.475003 H\n0.936767 0.203320 0.997936 C\n0.063233 0.796680 0.002064 C\n0.932423 0.539300 0.338221 C\n0.067577 0.460700 0.661779 C\n0.384117 0.254113 0.364030 C\n0.615883 0.745887 0.635970 C\n0.785772 0.091499 0.003832 N\n0.214228 0.908501 0.996168 N\n0.886623 0.289767 0.937964 N\n0.113377 0.710233 0.062036 N\n0.085642 0.667133 0.372907 N\n0.914358 0.332867 0.627093 N\n0.976227 0.423997 0.327302 N\n0.023773 0.576003 0.672698 N\n0.374497 0.130136 0.295052 N\n0.625503 0.869864 0.704948 N\n0.421789 0.279814 0.492013 N\n0.578211 0.720186 0.507987 N\n0.246614 0.030559 0.686802 Cl\n0.753386 0.969441 0.313198 Cl\n0.122222 0.221263 0.045944 O\n0.877778 0.778737 0.954056 O\n0.748470 0.529122 0.317182 O\n0.251530 0.470878 0.682818 O\n0.365447 0.348846 0.314058 O\n0.634553 0.651154 0.685942 O\n0.315022 0.406157 0.917991 O\n0.684978 0.593843 0.082009 O\n0.541740 0.281606 0.088835 O\n0.458260 0.718394 0.911165 O\n0.343158 0.546663 0.182788 O\n0.656842 0.453337 0.817212 O\n0.099275 0.889452 0.667389 O\n0.900725 0.110548 0.332611 O\n0.404234 0.082218 0.812562 O\n0.595766 0.917782 0.187438 O\n0.343837 0.024927 0.586986 O\n0.656163 0.975073 0.413014 O\n0.145950 0.128854 0.680778 O\n0.854050 0.871146 0.319222 O\n",
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"formula_full": "U2 H26 C6 N12 Cl2 O20",
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{
"id": "mp-1020609",
"created_at": "2022-09-04T14:48:08.596871Z",
"structure_string": "Zn8 Si4 O16\n1.0\n4.849697 0.000000 0.000000\n0.000000 6.099106 0.000000\n0.000000 0.000000 10.437847\nZn Si O\n8 4 16\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.485002 0.750000 0.779961 Zn\n0.014998 0.750000 0.279961 Zn\n0.514998 0.250000 0.220039 Zn\n0.985002 0.250000 0.720039 Zn\n0.926001 0.750000 0.596060 Si\n0.573999 0.750000 0.096060 Si\n0.073999 0.250000 0.403940 Si\n0.426001 0.250000 0.903940 Si\n0.263886 0.750000 0.593675 O\n0.236114 0.750000 0.093675 O\n0.736114 0.250000 0.406325 O\n0.763886 0.250000 0.906325 O\n0.716133 0.750000 0.948985 O\n0.783867 0.750000 0.448985 O\n0.283867 0.250000 0.051015 O\n0.216133 0.250000 0.551015 O\n0.779833 0.966264 0.664394 O\n0.720167 0.533736 0.164394 O\n0.220167 0.466264 0.335606 O\n0.279833 0.033736 0.835606 O\n0.220167 0.033736 0.335606 O\n0.279833 0.466264 0.835606 O\n0.779833 0.533736 0.664394 O\n0.720167 0.966264 0.164394 O\n",
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{
"id": "mp-1073903",
"created_at": "2022-09-04T14:48:08.600238Z",
"structure_string": "Mg12 Si10\n1.0\n4.192658 0.000000 0.000000\n-0.059827 7.075245 0.000000\n-0.019690 -1.994570 14.198369\nMg Si\n12 10\ndirect\n0.407663 0.614483 0.050294 Mg\n0.425702 0.233009 0.455802 Mg\n0.907919 0.708883 0.711938 Mg\n0.414920 0.032494 0.219280 Mg\n0.419547 0.536495 0.290816 Mg\n0.395967 0.459215 0.802819 Mg\n0.937889 0.986122 0.550553 Mg\n0.916675 0.549754 0.480743 Mg\n0.912149 0.357071 0.154021 Mg\n0.415588 0.923974 0.877422 Mg\n0.905996 0.307909 0.940122 Mg\n0.910637 0.948802 0.046737 Mg\n0.418867 0.836151 0.425966 Si\n0.416372 0.720703 0.581444 Si\n0.907915 0.667169 0.901660 Si\n0.907154 0.740397 0.189355 Si\n0.919283 0.267698 0.329709 Si\n0.734224 0.321766 0.644414 Si\n0.951432 0.130833 0.765145 Si\n0.917930 0.925074 0.345804 Si\n0.412293 0.204031 0.045694 Si\n0.447410 0.024274 0.686738 Si\n",
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{
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