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{
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"results": [
{
"id": "mp-1074830",
"created_at": "2022-09-04T14:39:23.602086Z",
"structure_string": "Mg14 Si8\n1.0\n-5.547042 0.000000 0.000000\n-0.066404 -6.140630 0.000000\n2.600625 1.597807 12.861216\nMg Si\n14 8\ndirect\n0.983884 0.733359 0.818660 Mg\n0.141418 0.228639 0.752668 Mg\n0.690246 0.909871 0.617212 Mg\n0.567870 0.425484 0.666558 Mg\n0.042627 0.404988 0.004376 Mg\n0.783630 0.709962 0.395864 Mg\n0.248950 0.662586 0.233107 Mg\n0.820373 0.218179 0.457298 Mg\n0.526438 0.547826 0.911389 Mg\n0.424083 0.080724 0.959175 Mg\n0.967720 0.915630 0.043570 Mg\n0.378629 0.176221 0.230268 Mg\n0.307052 0.499671 0.448752 Mg\n0.321053 0.994508 0.425947 Mg\n0.528824 0.821604 0.110938 Si\n0.450435 0.834596 0.769860 Si\n0.718187 0.159284 0.822602 Si\n0.919191 0.358741 0.264155 Si\n0.593815 0.435386 0.114071 Si\n0.169069 0.895209 0.596538 Si\n0.027014 0.531329 0.611097 Si\n0.889592 0.967305 0.249602 Si\n",
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{
"id": "mp-1195516",
"created_at": "2022-09-04T14:39:23.609374Z",
"structure_string": "K4 Sr2 Th4 Mo12 O48\n1.0\n7.884473 0.037238 -1.776571\n-1.480335 8.154054 -1.700675\n0.060519 0.023714 16.178733\nK Sr Th Mo O\n4 2 4 12 48\ndirect\n0.807031 0.285186 0.564478 K\n0.192969 0.714814 0.435522 K\n0.145176 0.496338 0.158400 K\n0.854824 0.503662 0.841600 K\n0.337103 0.370718 0.840548 Sr\n0.662897 0.629282 0.159452 Sr\n0.689743 0.694161 0.496335 Th\n0.310257 0.305839 0.503665 Th\n0.933136 0.997539 0.838541 Th\n0.066864 0.002461 0.161459 Th\n0.473761 0.002806 0.660801 Mo\n0.526239 0.997194 0.339199 Mo\n0.086357 0.051352 0.650829 Mo\n0.913643 0.948648 0.349171 Mo\n0.140846 0.678051 0.665182 Mo\n0.859154 0.321949 0.334818 Mo\n0.537843 0.629405 0.682165 Mo\n0.462157 0.370595 0.317835 Mo\n0.386601 0.165385 0.011828 Mo\n0.613399 0.834615 0.988172 Mo\n0.773980 0.236765 0.004304 Mo\n0.226020 0.763235 0.995696 Mo\n0.275543 0.546655 0.596268 O\n0.724457 0.453345 0.403732 O\n0.402269 0.785633 0.725806 O\n0.597731 0.214367 0.274194 O\n0.343185 0.115448 0.728420 O\n0.656815 0.884552 0.271580 O\n0.078489 0.868481 0.728769 O\n0.921511 0.131519 0.271231 O\n0.482704 0.135730 0.586555 O\n0.517296 0.864270 0.413445 O\n0.028089 0.174129 0.745109 O\n0.971911 0.825871 0.254891 O\n0.871899 0.247210 0.912479 O\n0.128101 0.752790 0.087521 O\n0.590141 0.500778 0.582055 O\n0.409859 0.499222 0.417945 O\n0.876811 0.947184 0.583132 O\n0.123189 0.052816 0.416868 O\n0.955436 0.175376 0.078426 O\n0.044564 0.824624 0.921574 O\n0.504508 0.471949 0.737164 O\n0.495492 0.528051 0.262836 O\n0.213739 0.884092 0.598166 O\n0.786261 0.115908 0.401834 O\n0.532692 0.806085 0.592541 O\n0.467308 0.193915 0.407459 O\n0.614282 0.111138 0.061086 O\n0.385718 0.888862 0.938914 O\n0.136698 0.207990 0.593553 O\n0.863302 0.792010 0.406446 O\n0.202817 0.151840 0.916755 O\n0.797183 0.848160 0.083245 O\n0.802398 0.443648 0.062316 O\n0.197602 0.556352 0.937684 O\n0.109832 0.545821 0.733318 O\n0.890168 0.454179 0.266682 O\n0.747032 0.738281 0.745129 O\n0.252968 0.261719 0.254871 O\n0.537435 0.233191 0.934575 O\n0.462565 0.766809 0.065425 O\n0.674782 0.057411 0.739535 O\n0.325218 0.942589 0.260465 O\n0.404999 0.365901 0.074760 O\n0.595001 0.634099 0.925240 O\n0.268936 0.039447 0.071372 O\n0.731064 0.960553 0.928628 O\n0.945615 0.621152 0.576821 O\n0.054385 0.378848 0.423179 O\n",
"nsites": 70,
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"elements": [
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],
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"volume": 1042.2825713552681,
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"formula_full": "K4 Sr2 Th4 Mo12 O48",
"formula_reduced": "K2SrTh2(MoO4)6",
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"energy": -583.2399189699998,
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},
{
"id": "mp-1188195",
"created_at": "2022-09-04T14:39:23.611448Z",
"structure_string": "Y4 B8 Ru4\n1.0\n0.000000 -5.326399 0.000000\n-5.924459 0.000000 0.000000\n0.000000 0.000000 -6.362677\nY B Ru\n4 8 4\ndirect\n0.750000 0.488810 0.163127 Y\n0.750000 0.988810 0.336873 Y\n0.250000 0.511190 0.836873 Y\n0.250000 0.011190 0.663127 Y\n0.915600 0.130168 0.961451 B\n0.584400 0.630168 0.538549 B\n0.415600 0.869832 0.038549 B\n0.084400 0.369832 0.461451 B\n0.084400 0.869832 0.038549 B\n0.415600 0.369832 0.461451 B\n0.584400 0.130168 0.961451 B\n0.915600 0.630168 0.538549 B\n0.750000 0.318740 0.681648 Ru\n0.750000 0.818740 0.818352 Ru\n0.250000 0.681260 0.318352 Ru\n0.250000 0.181260 0.181648 Ru\n",
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"density": 7.000000449478844,
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"formula_full": "Y4 B8 Ru4",
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"formula_anonymous": "ABC2",
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},
{
"id": "mp-9804",
"created_at": "2022-09-04T14:39:23.612612Z",
"structure_string": "K2 Ho2 C4 O12\n1.0\n4.794781 4.239657 0.000000\n-4.794781 4.239657 0.000000\n0.000000 2.459786 6.605045\nK Ho C O\n2 2 4 12\ndirect\n0.881636 0.118364 0.250000 K\n0.118364 0.881636 0.750000 K\n0.407899 0.592101 0.250000 Ho\n0.592101 0.407899 0.750000 Ho\n0.602530 0.856170 0.751873 C\n0.143830 0.397470 0.748127 C\n0.397470 0.143830 0.248127 C\n0.856170 0.602530 0.251873 C\n0.057086 0.592024 0.234926 O\n0.407976 0.942914 0.265074 O\n0.942914 0.407976 0.765074 O\n0.592024 0.057086 0.734926 O\n0.791417 0.741449 0.123030 O\n0.258551 0.208583 0.376970 O\n0.208583 0.258551 0.876970 O\n0.741449 0.791417 0.623030 O\n0.699609 0.464775 0.399878 O\n0.535225 0.300391 0.100122 O\n0.300391 0.535225 0.600122 O\n0.464775 0.699609 0.899878 O\n",
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{
"id": "mp-1120767",
"created_at": "2022-09-04T14:39:23.617002Z",
"structure_string": "Na6 Cl6\n1.0\n6.799634 0.000000 0.000000\n-3.399818 5.888656 0.000000\n0.000000 0.000000 7.094838\nNa Cl\n6 6\ndirect\n0.000000 0.669200 0.500000 Na\n0.330800 0.330800 0.500000 Na\n0.669200 0.000000 0.500000 Na\n0.000000 0.336571 0.000000 Na\n0.663429 0.663429 0.000000 Na\n0.336571 0.000000 0.000000 Na\n0.666667 0.333333 0.250447 Cl\n0.666667 0.333333 0.749553 Cl\n0.333333 0.666667 0.749553 Cl\n0.333333 0.666667 0.250447 Cl\n0.000000 0.000000 0.750912 Cl\n0.000000 0.000000 0.249088 Cl\n",
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{
"id": "mp-1192419",
"created_at": "2022-09-04T14:39:23.649691Z",
"structure_string": "Cs4 H4 S4 O16\n1.0\n6.017357 0.000000 0.000000\n0.000000 8.503310 0.000000\n0.000000 5.720878 9.767581\nCs H S O\n4 4 4 16\ndirect\n0.242406 0.712256 0.651321 Cs\n0.742406 0.287744 0.848679 Cs\n0.757594 0.287744 0.348679 Cs\n0.257594 0.712256 0.151321 Cs\n0.988143 0.967881 0.779661 H\n0.488143 0.032119 0.720339 H\n0.011857 0.032119 0.220339 H\n0.511857 0.967881 0.279661 H\n0.737028 0.756791 0.895520 S\n0.237028 0.243209 0.604480 S\n0.262972 0.243209 0.104480 S\n0.762972 0.756791 0.395520 S\n0.748094 0.700658 0.793090 O\n0.248094 0.299342 0.706910 O\n0.251906 0.299342 0.206910 O\n0.751906 0.700658 0.293090 O\n0.742915 0.610910 0.037875 O\n0.242915 0.389090 0.462125 O\n0.257085 0.389090 0.962125 O\n0.757085 0.610910 0.537875 O\n0.548352 0.885051 0.868185 O\n0.048352 0.114949 0.631815 O\n0.451648 0.114949 0.131815 O\n0.951648 0.885051 0.368185 O\n0.957796 0.870547 0.880160 O\n0.457796 0.129453 0.619840 O\n0.042204 0.129453 0.119840 O\n0.542204 0.870547 0.380160 O\n",
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{
"id": "mp-1180635",
"created_at": "2022-09-04T14:39:23.666810Z",
"structure_string": "La2 O3\n1.0\n6.370183 -0.000632 -0.001883\n-3.185642 5.516629 0.001748\n0.001060 -0.000513 3.289894\nLa O\n2 3\ndirect\n0.333316 0.666674 0.501904 La\n0.666663 0.333304 0.498110 La\n0.495410 0.495407 0.999994 O\n0.000008 0.504607 0.000018 O\n0.504603 0.000006 0.999975 O\n",
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{
"id": "mp-1192322",
"created_at": "2022-09-04T14:39:23.682023Z",
"structure_string": "Lu6 Al2 Ni16\n1.0\n2.483387 -4.301353 0.000000\n2.483387 4.301353 0.000000\n0.000000 0.000000 15.808126\nLu Al Ni\n6 2 16\ndirect\n0.333333 0.666667 0.958462 Lu\n0.666667 0.333333 0.041538 Lu\n0.666667 0.333333 0.458462 Lu\n0.333333 0.666667 0.541538 Lu\n0.333333 0.666667 0.750000 Lu\n0.666667 0.333333 0.250000 Lu\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.750000 Al\n0.166616 0.833384 0.374863 Ni\n0.166616 0.333233 0.374863 Ni\n0.666767 0.833384 0.374863 Ni\n0.833384 0.166616 0.625137 Ni\n0.833384 0.666767 0.625137 Ni\n0.333233 0.166616 0.625137 Ni\n0.833384 0.166616 0.874863 Ni\n0.833384 0.666767 0.874863 Ni\n0.333233 0.166616 0.874863 Ni\n0.166616 0.833384 0.125137 Ni\n0.166616 0.333233 0.125137 Ni\n0.666767 0.833384 0.125137 Ni\n0.000000 0.000000 0.250000 Ni\n0.000000 0.000000 0.750000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n",
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{
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"created_at": "2022-09-04T14:39:23.769494Z",
"structure_string": "Lu4 Si4 Pt4\n1.0\n4.244416 0.000000 0.000000\n0.000000 6.866864 0.000000\n0.000000 0.000000 7.413309\nLu Si Pt\n4 4 4\ndirect\n0.250000 0.996647 0.800540 Lu\n0.250000 0.496647 0.699460 Lu\n0.750000 0.003353 0.199460 Lu\n0.750000 0.503353 0.300540 Lu\n0.250000 0.814505 0.411260 Si\n0.250000 0.314505 0.088740 Si\n0.750000 0.185495 0.588740 Si\n0.750000 0.685495 0.911260 Si\n0.250000 0.201915 0.413665 Pt\n0.250000 0.701915 0.086335 Pt\n0.750000 0.798085 0.586335 Pt\n0.750000 0.298085 0.913665 Pt\n",
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{
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"spacegroup": 194
},
{
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"elements": [
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{
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"structure_string": "Yb12 Zn68\n1.0\n-7.061458 7.061458 7.061458\n7.061458 -7.061458 7.061458\n7.061458 7.061458 -7.061458\nYb Zn\n12 68\ndirect\n0.301962 0.117905 0.815944 Yb\n0.698038 0.882095 0.184056 Yb\n0.698038 0.513982 0.815944 Yb\n0.301962 0.486018 0.184056 Yb\n0.117905 0.815944 0.301962 Yb\n0.882095 0.184056 0.698038 Yb\n0.513982 0.815944 0.698038 Yb\n0.486018 0.184056 0.301962 Yb\n0.815944 0.301962 0.117905 Yb\n0.184056 0.698038 0.882095 Yb\n0.815944 0.698038 0.513982 Yb\n0.184056 0.301962 0.486018 Yb\n0.591082 0.000000 0.591082 Zn\n0.408918 0.000000 0.408918 Zn\n0.000000 0.591082 0.591082 Zn\n0.000000 0.408918 0.408918 Zn\n0.591082 0.591082 0.000000 Zn\n0.408918 0.408918 0.000000 Zn\n0.306190 0.500000 0.806190 Zn\n0.693810 0.500000 0.193810 Zn\n0.500000 0.806190 0.306190 Zn\n0.500000 0.193810 0.693810 Zn\n0.806190 0.306190 0.500000 Zn\n0.193810 0.693810 0.500000 Zn\n0.000000 0.000000 0.674285 Zn\n0.674285 0.000000 0.000000 Zn\n0.000000 0.674285 0.000000 Zn\n0.325715 0.325715 0.325715 Zn\n0.000000 0.000000 0.325715 Zn\n0.325715 0.000000 0.000000 Zn\n0.000000 0.325715 0.000000 Zn\n0.674285 0.674285 0.674285 Zn\n0.092086 0.857904 0.765818 Zn\n0.907914 0.142096 0.234182 Zn\n0.907914 0.673732 0.765818 Zn\n0.092086 0.326268 0.234182 Zn\n0.857904 0.765818 0.092086 Zn\n0.142096 0.234182 0.907914 Zn\n0.673732 0.765818 0.907914 Zn\n0.326268 0.234182 0.092086 Zn\n0.765818 0.092086 0.857904 Zn\n0.234182 0.907914 0.142096 Zn\n0.765818 0.907914 0.673732 Zn\n0.234182 0.092086 0.326268 Zn\n0.348576 0.944942 0.596366 Zn\n0.651424 0.055058 0.403634 Zn\n0.651424 0.247789 0.596366 Zn\n0.348576 0.752211 0.403634 Zn\n0.944942 0.596366 0.348576 Zn\n0.055058 0.403634 0.651424 Zn\n0.247789 0.596366 0.651424 Zn\n0.752211 0.403634 0.348576 Zn\n0.596366 0.348576 0.944942 Zn\n0.403634 0.651424 0.055058 Zn\n0.596366 0.651424 0.247789 Zn\n0.403634 0.348576 0.752211 Zn\n0.138713 0.228083 0.683980 Zn\n0.455898 0.771917 0.910630 Zn\n0.861287 0.545268 0.089370 Zn\n0.544102 0.454732 0.316020 Zn\n0.228083 0.683980 0.138713 Zn\n0.771917 0.910630 0.455898 Zn\n0.545268 0.089370 0.861287 Zn\n0.454732 0.316020 0.544102 Zn\n0.683980 0.138713 0.228083 Zn\n0.910630 0.455898 0.771917 Zn\n0.089370 0.861287 0.545268 Zn\n0.316020 0.544102 0.454732 Zn\n0.861287 0.771917 0.316020 Zn\n0.544102 0.228083 0.089370 Zn\n0.138713 0.454732 0.910630 Zn\n0.455898 0.545268 0.683980 Zn\n0.771917 0.316020 0.861287 Zn\n0.228083 0.089370 0.544102 Zn\n0.454732 0.910630 0.138713 Zn\n0.545268 0.683980 0.455898 Zn\n0.316020 0.861287 0.771917 Zn\n0.089370 0.544102 0.228083 Zn\n0.910630 0.138713 0.454732 Zn\n0.683980 0.455898 0.545268 Zn\n",
"nsites": 80,
"nelements": 2,
"elements": [
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],
"chemical_system": "Yb-Zn",
"density": 7.692001407517473,
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"formula_full": "Yb12 Zn68",
"formula_reduced": "Yb3Zn17",
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"updated_at": "2021-11-28T01:34:28.988000Z",
"spacegroup": 204
}
]
}