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{
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{
"id": "mp-1221282",
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{
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"structure_string": "Hf4 Cr4 Ag4 S16\n1.0\n12.096881 0.000000 -0.098798\n0.000000 3.609411 0.000000\n-0.101804 0.000000 12.381540\nHf Cr Ag S\n4 4 4 16\ndirect\n0.893430 0.750000 0.913075 Hf\n0.163906 0.250000 0.692612 Hf\n0.844545 0.750000 0.294078 Hf\n0.346905 0.750000 0.210392 Hf\n0.107447 0.250000 0.077318 Cr\n0.400960 0.750000 0.577709 Cr\n0.606593 0.250000 0.431174 Cr\n0.650451 0.250000 0.798786 Cr\n0.136095 0.750000 0.416188 Ag\n0.856616 0.250000 0.588164 Ag\n0.381478 0.250000 0.911109 Ag\n0.625667 0.750000 0.084359 Ag\n0.038086 0.750000 0.624179 S\n0.955795 0.250000 0.383790 S\n0.451842 0.250000 0.118837 S\n0.550074 0.750000 0.879539 S\n0.042346 0.250000 0.881641 S\n0.969196 0.750000 0.118018 S\n0.471496 0.750000 0.390603 S\n0.531377 0.250000 0.617994 S\n0.201302 0.250000 0.253216 S\n0.778502 0.750000 0.743194 S\n0.300937 0.750000 0.751990 S\n0.700377 0.250000 0.247926 S\n0.227563 0.750000 0.033918 S\n0.761566 0.250000 0.966104 S\n0.275756 0.250000 0.524683 S\n0.729691 0.750000 0.469403 S\n",
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"updated_at": "2021-11-28T01:34:58.471000Z",
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{
"id": "mp-1222766",
"created_at": "2022-09-04T14:41:01.977371Z",
"structure_string": "Mn16 Ge24 Pd32\n1.0\n0.000000 -3.175744 0.000000\n-6.962670 0.000000 0.002217\n0.015888 0.000000 -49.886215\nMn Ge Pd\n16 24 32\ndirect\n0.250000 0.487781 0.263250 Mn\n0.250000 0.486975 0.596473 Mn\n0.250000 0.486972 0.929822 Mn\n0.250000 0.987738 0.236764 Mn\n0.250000 0.988240 0.569931 Mn\n0.250000 0.988265 0.903277 Mn\n0.750000 0.512627 0.070064 Mn\n0.750000 0.512814 0.403411 Mn\n0.750000 0.512647 0.736723 Mn\n0.750000 0.012834 0.096644 Mn\n0.750000 0.012809 0.429924 Mn\n0.750000 0.012841 0.763315 Mn\n0.250000 0.395505 0.188171 Mn\n0.250000 0.395406 0.521513 Mn\n0.250000 0.395265 0.854844 Mn\n0.250000 0.895680 0.311817 Mn\n0.750000 0.300172 0.227876 Ge\n0.750000 0.299955 0.561239 Ge\n0.750000 0.299980 0.894578 Ge\n0.750000 0.800126 0.272134 Ge\n0.750000 0.799558 0.605402 Ge\n0.750000 0.799560 0.938736 Ge\n0.250000 0.700635 0.105377 Ge\n0.250000 0.700585 0.438716 Ge\n0.250000 0.700607 0.772042 Ge\n0.250000 0.200653 0.061277 Ge\n0.250000 0.200584 0.394611 Ge\n0.250000 0.200626 0.727939 Ge\n0.250000 0.251834 0.316199 Ge\n0.250000 0.254630 0.649578 Ge\n0.250000 0.254622 0.982914 Ge\n0.250000 0.751943 0.183816 Ge\n0.250000 0.751999 0.517123 Ge\n0.250000 0.752096 0.850462 Ge\n0.750000 0.745419 0.017077 Ge\n0.750000 0.746090 0.350563 Ge\n0.750000 0.745417 0.683743 Ge\n0.750000 0.246002 0.149454 Ge\n0.750000 0.246069 0.482739 Ge\n0.750000 0.245987 0.816083 Ge\n0.750000 0.039472 0.191595 Pd\n0.750000 0.039487 0.524919 Pd\n0.750000 0.039474 0.858258 Pd\n0.750000 0.539429 0.308400 Pd\n0.750000 0.537102 0.641823 Pd\n0.750000 0.537125 0.975159 Pd\n0.250000 0.964068 0.141882 Pd\n0.250000 0.964068 0.475226 Pd\n0.250000 0.964149 0.808547 Pd\n0.250000 0.462907 0.024826 Pd\n0.250000 0.464041 0.358112 Pd\n0.250000 0.462916 0.691495 Pd\n0.750000 0.168009 0.276325 Pd\n0.750000 0.169618 0.609746 Pd\n0.750000 0.169608 0.943077 Pd\n0.750000 0.667935 0.223655 Pd\n0.750000 0.667684 0.556946 Pd\n0.750000 0.667650 0.890272 Pd\n0.250000 0.830624 0.056862 Pd\n0.250000 0.830149 0.390214 Pd\n0.250000 0.830598 0.723535 Pd\n0.250000 0.330082 0.109817 Pd\n0.250000 0.330168 0.443118 Pd\n0.250000 0.330041 0.776474 Pd\n0.250000 0.896639 0.645257 Pd\n0.250000 0.896634 0.978593 Pd\n0.750000 0.603424 0.145382 Pd\n0.750000 0.603524 0.478754 Pd\n0.750000 0.603472 0.812054 Pd\n0.750000 0.103433 0.021394 Pd\n0.750000 0.103505 0.354598 Pd\n0.750000 0.103418 0.688061 Pd\n",
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"elements": [
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],
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"formula_full": "Mn16 Ge24 Pd32",
"formula_reduced": "Mn2Ge3Pd4",
"formula_anonymous": "A2B3C4",
"energy": -450.10790753,
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"updated_at": "2021-11-28T01:35:23.520000Z",
"spacegroup": 6
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{
"id": "mp-1073523",
"created_at": "2022-09-04T14:41:03.111556Z",
"structure_string": "Mg4 Si8\n1.0\n3.794989 0.000000 0.000000\n0.000000 6.056730 0.000000\n0.000000 2.264488 10.181973\nMg Si\n4 8\ndirect\n0.500000 0.927190 0.095844 Mg\n0.000000 0.669890 0.878212 Mg\n0.000000 0.941244 0.581914 Mg\n0.500000 0.355938 0.423526 Mg\n0.000000 0.121218 0.843233 Si\n0.500000 0.478660 0.087404 Si\n0.500000 0.822353 0.398160 Si\n0.500000 0.592827 0.662599 Si\n0.000000 0.404015 0.224268 Si\n0.500000 0.319476 0.896923 Si\n0.000000 0.366690 0.623180 Si\n0.000000 0.000810 0.284477 Si\n",
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"elements": [
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"volume": 234.03492737678593,
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"formula_full": "Mg4 Si8",
"formula_reduced": "MgSi2",
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"energy": -47.47637507,
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{
"id": "mp-721011",
"created_at": "2022-09-04T14:41:02.792515Z",
"structure_string": "Pr20 Al1 Si19 N33 Cl2 O19\n1.0\n11.712608 0.000000 0.000000\n0.000000 10.627445 0.000000\n0.000000 0.021394 11.295199\nPr Al Si N Cl O\n20 1 19 33 2 19\ndirect\n0.164817 0.003432 0.000935 Pr\n0.000000 0.897874 0.362518 Pr\n0.500000 0.869137 0.118352 Pr\n0.768665 0.860876 0.605029 Pr\n0.231335 0.860876 0.605029 Pr\n0.756685 0.645319 0.103770 Pr\n0.243315 0.645319 0.103770 Pr\n0.500000 0.624551 0.618986 Pr\n0.000000 0.611174 0.873386 Pr\n0.172758 0.498859 0.497744 Pr\n0.827242 0.498859 0.497744 Pr\n0.000000 0.364313 0.124539 Pr\n0.500000 0.359891 0.384425 Pr\n0.772355 0.353226 0.895822 Pr\n0.227645 0.353226 0.895822 Pr\n0.763183 0.141295 0.400781 Pr\n0.236817 0.141295 0.400781 Pr\n0.500000 0.126145 0.880729 Pr\n0.000000 0.139313 0.626839 Pr\n0.835183 0.003432 0.000935 Pr\n0.000000 0.780878 0.108424 Al\n0.750764 0.884408 0.257109 Si\n0.249236 0.884408 0.257109 Si\n0.364100 0.850060 0.855404 Si\n0.635900 0.850060 0.855404 Si\n0.000000 0.706605 0.610702 Si\n0.366736 0.650344 0.356252 Si\n0.633264 0.650344 0.356252 Si\n0.246643 0.616202 0.756981 Si\n0.753357 0.616202 0.756981 Si\n0.754555 0.386720 0.243395 Si\n0.245445 0.386720 0.243395 Si\n0.364018 0.348437 0.647792 Si\n0.635982 0.348437 0.647792 Si\n0.000000 0.281549 0.384887 Si\n0.000000 0.215451 0.893062 Si\n0.364977 0.152681 0.145162 Si\n0.635023 0.152681 0.145162 Si\n0.242825 0.113722 0.738747 Si\n0.757175 0.113722 0.738747 Si\n0.715036 0.976466 0.807698 N\n0.284964 0.976466 0.807698 N\n0.500000 0.899056 0.884964 N\n0.871162 0.828747 0.186366 N\n0.128838 0.828747 0.186366 N\n0.355757 0.772249 0.255556 N\n0.644243 0.772249 0.255556 N\n0.350374 0.730470 0.751568 N\n0.649626 0.730470 0.751568 N\n0.878148 0.667184 0.685131 N\n0.121852 0.667184 0.685131 N\n0.500000 0.595777 0.390829 N\n0.718248 0.527907 0.305888 N\n0.281752 0.527907 0.305888 N\n0.715857 0.476316 0.695161 N\n0.284143 0.476316 0.695161 N\n0.500000 0.398500 0.619054 N\n0.000000 0.380997 0.901863 N\n0.876924 0.337005 0.318381 N\n0.123076 0.337005 0.318381 N\n0.350722 0.274701 0.245904 N\n0.649278 0.274701 0.245904 N\n0.348574 0.229799 0.750491 N\n0.651426 0.229799 0.750491 N\n0.877369 0.167669 0.818599 N\n0.122631 0.167669 0.818599 N\n0.000000 0.153424 0.035098 N\n0.000000 0.120996 0.401471 N\n0.500000 0.103800 0.110118 N\n0.802097 0.080279 0.599350 N\n0.197903 0.080279 0.599350 N\n0.713842 0.025232 0.194615 N\n0.286158 0.025232 0.194615 N\n0.500000 0.577115 0.050785 Cl\n0.500000 0.079483 0.450727 Cl\n0.794049 0.913770 0.396068 O\n0.205951 0.913770 0.396068 O\n0.000000 0.861563 0.581158 O\n0.000000 0.849333 0.963662 O\n0.313389 0.818129 0.990851 O\n0.686611 0.818129 0.990851 O\n0.685867 0.682076 0.491859 O\n0.314133 0.682076 0.491859 O\n0.000000 0.639384 0.477515 O\n0.000000 0.613840 0.083796 O\n0.794754 0.584507 0.895865 O\n0.205246 0.584507 0.895865 O\n0.797529 0.418937 0.104804 O\n0.202471 0.418937 0.104804 O\n0.000000 0.348122 0.522819 O\n0.687278 0.323413 0.510613 O\n0.312722 0.323413 0.510613 O\n0.312647 0.185926 0.009956 O\n0.687353 0.185926 0.009956 O\n",
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"formula_full": "Pr20 Al1 Si19 N33 Cl2 O19",
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},
{
"id": "mp-1215584",
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"structure_string": "Zn2 Ga1 Ag1 Se4\n1.0\n-2.042544 -3.537721 0.000010\n-6.234184 3.599245 0.009995\n0.008253 -0.004749 -6.784958\nZn Ga Ag Se\n2 1 1 4\ndirect\n0.499993 0.833558 0.514914 Zn\n0.000004 0.673495 0.985548 Zn\n0.500003 0.157899 0.985507 Ga\n0.999999 0.337043 0.503948 Ag\n0.999996 0.331910 0.111940 Se\n0.499998 0.835929 0.133115 Se\n0.500007 0.152002 0.634753 Se\n0.999999 0.678164 0.626275 Se\n",
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"formula_full": "Zn2 Ga1 Ag1 Se4",
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{
"id": "mp-1229073",
"created_at": "2022-09-04T14:41:03.215189Z",
"structure_string": "Ba8 Pb4 S12 O48\n1.0\n5.543789 0.000000 0.000000\n0.000000 11.397404 0.000000\n0.000000 2.182266 16.834419\nBa Pb S O\n8 4 12 48\ndirect\n0.500000 0.156297 0.342310 Ba\n0.500000 0.490037 0.676246 Ba\n0.000000 0.568732 0.887163 Ba\n0.000000 0.902857 0.219066 Ba\n0.000000 0.235629 0.553462 Ba\n0.000000 0.173879 0.991229 Ba\n0.000000 0.510033 0.323973 Ba\n0.000000 0.843025 0.658358 Ba\n0.500000 0.428893 0.118316 Pb\n0.500000 0.763304 0.451292 Pb\n0.500000 0.094520 0.786380 Pb\n0.500000 0.818242 0.008762 Pb\n0.000000 0.937754 0.874541 S\n0.000000 0.275107 0.205779 S\n0.000000 0.608316 0.539462 S\n0.000000 0.308186 0.750993 S\n0.000000 0.646949 0.082997 S\n0.000000 0.974923 0.417709 S\n0.500000 0.396433 0.457665 S\n0.500000 0.731432 0.792554 S\n0.500000 0.060899 0.123507 S\n0.500000 0.020678 0.584298 S\n0.500000 0.354176 0.917837 S\n0.500000 0.687777 0.249403 S\n0.221199 0.988974 0.909513 O\n0.220263 0.328208 0.239613 O\n0.220115 0.661230 0.573429 O\n0.780112 0.276828 0.706014 O\n0.778893 0.616986 0.037343 O\n0.780103 0.943395 0.372708 O\n0.718423 0.344208 0.422970 O\n0.718022 0.677868 0.758464 O\n0.718275 0.008777 0.089003 O\n0.281719 0.048412 0.630748 O\n0.281783 0.381813 0.964332 O\n0.281900 0.715598 0.295926 O\n0.281577 0.344208 0.422970 O\n0.281978 0.677868 0.758464 O\n0.281725 0.008777 0.089003 O\n0.718281 0.048412 0.630748 O\n0.718217 0.381813 0.964332 O\n0.718100 0.715598 0.295926 O\n0.778801 0.988974 0.909513 O\n0.779737 0.328208 0.239613 O\n0.779885 0.661230 0.573429 O\n0.219888 0.276828 0.706014 O\n0.221107 0.616986 0.037343 O\n0.219897 0.943395 0.372708 O\n0.000000 0.975667 0.787333 O\n0.000000 0.308341 0.118414 O\n0.000000 0.641638 0.452043 O\n0.000000 0.438764 0.753246 O\n0.000000 0.776503 0.086950 O\n0.000000 0.105462 0.419747 O\n0.500000 0.360784 0.545174 O\n0.500000 0.698183 0.880500 O\n0.500000 0.026146 0.211267 O\n0.500000 0.891389 0.576461 O\n0.500000 0.225024 0.909716 O\n0.500000 0.558304 0.242025 O\n0.000000 0.479239 0.563506 O\n0.000000 0.808569 0.895486 O\n0.000000 0.146145 0.230128 O\n0.000000 0.240787 0.830739 O\n0.000000 0.575859 0.161631 O\n0.000000 0.907716 0.497440 O\n0.500000 0.860580 0.768999 O\n0.500000 0.191010 0.102001 O\n0.500000 0.526101 0.436040 O\n0.500000 0.094734 0.506424 O\n0.500000 0.428624 0.840023 O\n0.500000 0.761761 0.171278 O\n",
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