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{
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{
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{
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"structure_string": "Al2 P2 H16 C6 Cl6\n1.0\n-6.290200 0.000000 2.699734\n0.006528 0.000000 -7.993512\n0.000000 -10.833024 0.000000\nAl P H C Cl\n2 2 16 6 6\ndirect\n0.403242 0.923106 0.749781 Al\n0.596758 0.076894 0.249781 Al\n0.424791 0.234793 0.748623 P\n0.575209 0.765207 0.248623 P\n0.367194 0.256344 0.531249 H\n0.632806 0.743656 0.031249 H\n0.628838 0.741546 0.468170 H\n0.371162 0.258454 0.968170 H\n0.121856 0.193399 0.614656 H\n0.878144 0.806601 0.114656 H\n0.870280 0.802956 0.383364 H\n0.129720 0.197044 0.883364 H\n0.315348 0.425338 0.618428 H\n0.684652 0.574662 0.118428 H\n0.681588 0.571747 0.381548 H\n0.318412 0.428253 0.881548 H\n0.721482 0.542623 0.766014 H\n0.278518 0.457377 0.266014 H\n0.802356 0.379104 0.677096 H\n0.197644 0.620896 0.177096 H\n0.292649 0.281479 0.614644 C\n0.707351 0.718521 0.114644 C\n0.699622 0.714508 0.383788 C\n0.300378 0.285492 0.883788 C\n0.686401 0.403550 0.735054 C\n0.313599 0.596450 0.235054 C\n0.718561 0.926403 0.749990 Cl\n0.281439 0.073597 0.249990 Cl\n0.230843 0.793289 0.587098 Cl\n0.769157 0.206711 0.087098 Cl\n0.769381 0.206179 0.412798 Cl\n0.230619 0.793821 0.912798 Cl\n",
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"formula_full": "Al2 P2 H16 C6 Cl6",
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{
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{
"id": "mp-1101664",
"created_at": "2022-09-04T14:39:34.735356Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n6.232353 0.000000 0.000000\n-0.241321 10.408132 0.000000\n-0.012309 -4.792419 9.289598\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.954772 0.763795 0.757075 Na\n0.556018 0.761980 0.257396 Na\n0.039491 0.232763 0.737149 Na\n0.041159 0.234755 0.237724 Na\n0.250136 0.654087 0.934647 Mn\n0.250387 0.654220 0.435111 Mn\n0.733867 0.345876 0.566055 Mn\n0.737033 0.345688 0.065437 Mn\n0.747111 0.563731 0.920349 P\n0.751914 0.564053 0.420634 P\n0.240655 0.436079 0.580508 P\n0.242157 0.435776 0.079849 P\n0.254418 0.911585 0.094226 C\n0.264405 0.911837 0.594726 C\n0.752595 0.090047 0.405718 C\n0.740314 0.088713 0.905698 C\n0.769283 0.960276 0.322974 O\n0.748257 0.958609 0.823262 O\n0.248488 0.851934 0.952229 O\n0.273874 0.852279 0.452957 O\n0.263418 0.808450 0.136020 O\n0.258964 0.808603 0.636694 O\n0.941713 0.665776 0.932465 O\n0.555650 0.662413 0.939395 O\n0.945286 0.671401 0.448245 O\n0.559192 0.657211 0.424838 O\n0.745052 0.523687 0.546624 O\n0.239407 0.575719 0.723829 O\n0.749451 0.523883 0.046756 O\n0.247363 0.574984 0.223677 O\n0.746770 0.424806 0.776528 O\n0.232827 0.475325 0.953244 O\n0.764779 0.426317 0.276444 O\n0.233228 0.475255 0.453593 O\n0.430176 0.337471 0.565268 O\n0.044657 0.334562 0.567072 O\n0.433431 0.338265 0.065126 O\n0.047653 0.332624 0.064467 O\n0.746073 0.193636 0.364587 O\n0.739507 0.192252 0.864107 O\n0.740240 0.147585 0.547123 O\n0.734579 0.147658 0.047530 O\n0.251529 0.041892 0.176216 O\n0.256922 0.042140 0.676429 O\n",
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{
"id": "mp-1039230",
"created_at": "2022-09-04T14:39:29.346401Z",
"structure_string": "Ca3 Mg1\n1.0\n0.000000 4.159925 4.159925\n4.159925 0.000000 4.159925\n4.159925 4.159925 0.000000\nCa Mg\n3 1\ndirect\n0.500000 0.500000 0.500000 Ca\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Mg\n",
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{
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"structure_string": "Dy3 Ag3 Ge3\n1.0\n3.584392 -6.208348 0.000000\n3.584392 6.208348 0.000000\n0.000000 0.000000 4.228551\nDy Ag Ge\n3 3 3\ndirect\n0.000000 0.583225 0.000000 Dy\n0.583225 0.000000 0.000000 Dy\n0.416775 0.416775 0.000000 Dy\n0.750117 0.750117 0.500000 Ag\n0.249883 0.000000 0.500000 Ag\n0.000000 0.249883 0.500000 Ag\n0.000000 0.000000 0.000000 Ge\n0.666667 0.333333 0.500000 Ge\n0.333333 0.666667 0.500000 Ge\n",
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{
"id": "mp-1233265",
"created_at": "2022-09-04T14:39:43.936915Z",
"structure_string": "K4 Mg1 Mn4 O8\n1.0\n3.085870 0.000344 0.008639\n0.000066 6.552662 0.638589\n0.010229 1.286939 13.621450\nK Mg Mn O\n4 1 4 8\ndirect\n0.242725 0.436241 0.099134 K\n0.249614 0.068054 0.658018 K\n0.748624 0.501396 0.842725 K\n0.752134 0.020627 0.365296 K\n0.254667 0.654188 0.280970 Mg\n0.246170 0.952004 0.096002 Mn\n0.749124 0.009070 0.907601 Mn\n0.752446 0.448973 0.427998 Mn\n0.250132 0.595078 0.591648 Mn\n0.755408 0.769726 0.198328 O\n0.249728 0.164711 0.836774 O\n0.253231 0.352980 0.336254 O\n0.749311 0.739995 0.641224 O\n0.745568 0.155455 0.039002 O\n0.248793 0.813943 0.958024 O\n0.750495 0.396048 0.581395 O\n0.252043 0.692344 0.425324 O\n",
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{
"id": "mp-680173",
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"structure_string": "Bi54 Rh12 Br18\n1.0\n13.883281 0.000000 0.000000\n0.000000 9.437831 0.000000\n0.000000 3.855692 19.872757\nBi Rh Br\n54 12 18\ndirect\n0.750000 0.702304 0.360690 Bi\n0.365243 0.527106 0.395119 Bi\n0.533988 0.507475 0.116412 Bi\n0.865298 0.203210 0.261867 Bi\n0.468980 0.058151 0.391262 Bi\n0.134757 0.527106 0.395119 Bi\n0.466012 0.492525 0.883588 Bi\n0.250000 0.030221 0.303049 Bi\n0.532317 0.745541 0.944580 Bi\n0.750000 0.524664 0.886589 Bi\n0.537185 0.753124 0.447342 Bi\n0.035558 0.965699 0.215643 Bi\n0.535558 0.034301 0.784357 Bi\n0.250000 0.786432 0.444834 Bi\n0.464442 0.965699 0.215643 Bi\n0.462815 0.246876 0.552658 Bi\n0.750000 0.934308 0.217686 Bi\n0.134702 0.796790 0.738133 Bi\n0.037185 0.246876 0.552658 Bi\n0.531020 0.941849 0.608738 Bi\n0.967683 0.745541 0.944580 Bi\n0.034533 0.335679 0.722896 Bi\n0.250000 0.968454 0.609002 Bi\n0.250000 0.065692 0.782314 Bi\n0.465467 0.335679 0.722896 Bi\n0.964442 0.034301 0.784357 Bi\n0.966012 0.507475 0.116412 Bi\n0.634702 0.203210 0.261867 Bi\n0.250000 0.710443 0.938812 Bi\n0.865243 0.472894 0.604881 Bi\n0.750000 0.289557 0.061188 Bi\n0.965467 0.664321 0.277104 Bi\n0.634793 0.218167 0.933841 Bi\n0.865207 0.218167 0.933841 Bi\n0.365207 0.781833 0.066159 Bi\n0.750000 0.213568 0.555166 Bi\n0.031020 0.058151 0.391262 Bi\n0.250000 0.705623 0.268959 Bi\n0.750000 0.969779 0.696951 Bi\n0.032317 0.254459 0.055420 Bi\n0.750000 0.294377 0.731041 Bi\n0.134793 0.781833 0.066159 Bi\n0.750000 0.643547 0.030300 Bi\n0.033988 0.492525 0.883588 Bi\n0.250000 0.475336 0.113411 Bi\n0.634757 0.472894 0.604881 Bi\n0.365298 0.796790 0.738133 Bi\n0.467683 0.254459 0.055420 Bi\n0.968980 0.941849 0.608738 Bi\n0.250000 0.356453 0.969700 Bi\n0.534533 0.664321 0.277104 Bi\n0.250000 0.297696 0.639310 Bi\n0.750000 0.031546 0.390998 Bi\n0.962815 0.753124 0.447342 Bi\n0.601192 0.465201 0.988970 Rh\n0.399504 0.819101 0.342821 Rh\n0.101192 0.534799 0.011030 Rh\n0.899735 0.912925 0.320369 Rh\n0.398808 0.534799 0.011030 Rh\n0.100265 0.087075 0.679631 Rh\n0.898808 0.465201 0.988970 Rh\n0.899504 0.180899 0.657179 Rh\n0.600265 0.912925 0.320369 Rh\n0.600496 0.180899 0.657179 Rh\n0.100496 0.819101 0.342821 Rh\n0.399735 0.087075 0.679631 Rh\n0.603854 0.644040 0.739292 Br\n0.103854 0.355960 0.260708 Br\n0.250000 0.425130 0.799875 Br\n0.396146 0.355960 0.260708 Br\n0.250000 0.103126 0.127688 Br\n0.750000 0.896874 0.872312 Br\n0.893951 0.937523 0.074084 Br\n0.393951 0.062477 0.925916 Br\n0.750000 0.827636 0.542841 Br\n0.395142 0.635897 0.588576 Br\n0.895142 0.364103 0.411424 Br\n0.250000 0.172364 0.457159 Br\n0.896146 0.644040 0.739292 Br\n0.106049 0.062477 0.925916 Br\n0.750000 0.574870 0.200125 Br\n0.606049 0.937523 0.074084 Br\n0.604858 0.364103 0.411424 Br\n0.104858 0.635897 0.588576 Br\n",
"nsites": 84,
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"elements": [
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"density": 8.901277403197007,
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"volume": 2603.8887926566417,
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"formula_full": "Bi54 Rh12 Br18",
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"energy": -362.79062415,
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{
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{
"id": "mp-1218618",
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"structure_string": "Sr12 Ca2 Mn8 O26\n1.0\n9.911678 0.000000 0.000000\n0.000000 6.902188 0.000000\n0.000000 0.715946 10.172641\nSr Ca Mn O\n12 2 8 26\ndirect\n0.641460 0.664103 0.445702 Sr\n0.141460 0.335897 0.554298 Sr\n0.359720 0.336836 0.050759 Sr\n0.859720 0.663164 0.949241 Sr\n0.512697 0.837826 0.089167 Sr\n0.012697 0.162174 0.910833 Sr\n0.489349 0.163565 0.409812 Sr\n0.989349 0.836435 0.590188 Sr\n0.499379 0.499141 0.749815 Sr\n0.999379 0.500859 0.250185 Sr\n0.675303 0.993159 0.712987 Sr\n0.175303 0.006841 0.287013 Sr\n0.322493 0.006159 0.789279 Ca\n0.822493 0.993841 0.210721 Ca\n0.675239 0.224893 0.970978 Mn\n0.175239 0.775107 0.029022 Mn\n0.322630 0.774277 0.532930 Mn\n0.822630 0.225723 0.467070 Mn\n0.668254 0.427396 0.174063 Mn\n0.168254 0.572604 0.825937 Mn\n0.334537 0.574407 0.327318 Mn\n0.834537 0.425593 0.672682 Mn\n0.523058 0.147967 0.871065 O\n0.023058 0.852033 0.128935 O\n0.467479 0.851950 0.637356 O\n0.967479 0.148050 0.362644 O\n0.606902 0.492714 0.975557 O\n0.106902 0.507286 0.024443 O\n0.394064 0.507169 0.525475 O\n0.894064 0.492831 0.474525 O\n0.597144 0.157532 0.170447 O\n0.097144 0.842468 0.829553 O\n0.408678 0.840754 0.332863 O\n0.908678 0.159246 0.667137 O\n0.672063 0.324808 0.580564 O\n0.172063 0.675192 0.419436 O\n0.328492 0.678782 0.915955 O\n0.828492 0.321218 0.084045 O\n0.748178 0.671672 0.206480 O\n0.248178 0.328328 0.793520 O\n0.252649 0.337128 0.292504 O\n0.752649 0.662872 0.707496 O\n0.771628 0.991607 0.950976 O\n0.271628 0.008393 0.049024 O\n0.227760 0.007948 0.556323 O\n0.727760 0.992052 0.443677 O\n0.500842 0.499041 0.249971 O\n0.000842 0.500959 0.750029 O\n",
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},
{
"id": "mp-1208806",
"created_at": "2022-09-04T14:39:06.502850Z",
"structure_string": "Sr8 Mg12 Al4\n1.0\n3.118386 -5.401203 0.000000\n3.118386 5.401203 0.000000\n0.000000 0.000000 20.814588\nSr Mg Al\n8 12 4\ndirect\n0.333333 0.666667 0.655138 Sr\n0.666667 0.333333 0.344862 Sr\n0.666667 0.333333 0.155138 Sr\n0.333333 0.666667 0.844862 Sr\n0.000000 0.000000 0.096584 Sr\n0.000000 0.000000 0.903416 Sr\n0.000000 0.000000 0.596584 Sr\n0.000000 0.000000 0.403416 Sr\n0.167746 0.335493 0.250000 Mg\n0.832254 0.664507 0.750000 Mg\n0.664507 0.832254 0.250000 Mg\n0.335493 0.167746 0.750000 Mg\n0.167746 0.832254 0.250000 Mg\n0.832254 0.167746 0.750000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.333333 0.666667 0.130883 Al\n0.666667 0.333333 0.869117 Al\n0.666667 0.333333 0.630883 Al\n0.333333 0.666667 0.369117 Al\n",
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"formula_full": "Sr8 Mg12 Al4",
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"updated_at": "2021-11-28T01:34:24.019000Z",
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]
}