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{
"id": "mp-1006593",
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"structure_string": "K24 Hf16 Se88\n1.0\n11.233478 0.444758 -1.092736\n-3.768476 11.574022 -4.463973\n-2.892564 -2.347078 36.472970\nK Hf Se\n24 16 88\ndirect\n0.214517 0.067673 -0.003516 K\n0.238431 0.062862 0.295183 K\n0.384626 0.114438 0.615484 K\n0.121191 0.457821 0.056681 K\n0.127156 0.462271 0.430740 K\n0.923897 0.422069 0.680011 K\n0.549661 0.215883 0.269763 K\n0.337894 0.051730 0.868456 K\n0.263470 0.201680 0.522442 K\n0.395196 0.638864 0.631746 K\n0.389699 0.566528 0.286238 K\n0.401603 0.616892 0.931107 K\n0.641743 0.451234 0.062419 K\n0.444018 0.516346 0.726954 K\n0.602278 0.490922 0.403287 K\n0.728039 0.823515 0.090172 K\n0.777007 0.874516 0.826067 K\n0.649491 0.873691 0.460239 K\n0.673387 0.477301 0.525093 K\n0.840034 0.260751 0.144469 K\n0.665385 0.343643 0.792475 K\n0.825236 0.053013 0.747071 K\n0.777971 0.039531 0.380084 K\n0.470462 0.042391 0.128544 K\n0.244485 0.805303 0.161484 Hf\n0.205889 0.703618 0.801970 Hf\n0.311414 0.824576 0.509733 Hf\n0.169679 0.814934 0.046522 Hf\n0.275875 0.855376 0.423749 Hf\n0.110921 0.811057 0.724525 Hf\n0.168973 0.087784 0.694033 Hf\n0.469026 0.131415 0.409712 Hf\n0.680236 0.909409 0.248801 Hf\n0.660198 0.046216 0.004441 Hf\n0.895653 0.168114 0.257348 Hf\n0.758501 0.978522 0.587678 Hf\n0.759538 0.209793 0.947270 Hf\n0.896127 0.227233 0.512369 Hf\n0.070563 0.301538 0.930658 Hf\n0.702680 0.482216 0.240917 Hf\n0.046030 0.043855 0.434738 Se\n0.781144 0.014561 0.058940 Se\n0.098967 0.030500 0.746396 Se\n0.956171 0.885332 0.190029 Se\n0.886443 0.726735 0.496850 Se\n0.060908 0.914406 0.892005 Se\n0.167364 0.816038 0.557361 Se\n0.264968 0.734672 0.220739 Se\n0.206250 0.800750 0.879486 Se\n0.976883 0.518187 0.789176 Se\n0.993799 0.503658 0.135836 Se\n0.863255 0.521986 0.471404 Se\n0.445704 0.763149 0.193034 Se\n0.329970 0.615011 0.837900 Se\n0.505085 0.843324 0.564999 Se\n0.135194 0.347959 0.200870 Se\n0.035067 0.399935 0.585142 Se\n0.117138 0.389443 0.877859 Se\n0.194330 0.024236 0.078434 Se\n0.363192 0.683602 0.396274 Se\n0.445478 0.919467 0.772665 Se\n0.142074 0.292177 0.277601 Se\n0.143838 0.276563 0.604312 Se\n0.297776 0.368627 0.981776 Se\n0.771365 0.264076 0.025789 Se\n0.598961 0.088657 0.688089 Se\n0.523468 0.198428 0.359875 Se\n0.483710 0.447280 0.139524 Se\n0.340172 0.245924 0.447398 Se\n0.288382 0.307456 0.754713 Se\n0.310848 0.021924 0.196770 Se\n0.797489 0.108455 0.552371 Se\n0.625922 0.220615 0.879120 Se\n0.936796 0.415356 0.966778 Se\n0.162083 0.292641 0.692194 Se\n0.059603 0.268939 0.331008 Se\n0.293322 0.927383 0.368595 Se\n0.207005 0.878389 0.667606 Se\n0.391202 0.817116 0.028836 Se\n0.365765 0.340902 0.071119 Se\n0.408831 0.681787 0.463269 Se\n0.430474 0.195149 0.714900 Se\n0.646785 0.396223 0.958751 Se\n0.813446 0.332962 0.244195 Se\n0.896173 0.686254 0.666206 Se\n0.629542 0.989669 0.928820 Se\n0.689712 0.145961 0.640798 Se\n0.755161 0.117882 0.305548 Se\n0.624387 0.773628 0.720973 Se\n0.675682 0.507855 0.312686 Se\n0.963876 0.723029 0.985371 Se\n0.205382 0.646940 0.722337 Se\n0.447440 0.824138 0.818086 Se\n0.297148 0.739574 0.093432 Se\n0.417538 0.001638 0.495517 Se\n0.706368 0.713326 0.259882 Se\n0.414276 0.449418 0.459982 Se\n0.934304 0.819064 0.924622 Se\n0.333669 0.860343 0.618164 Se\n0.576893 0.823838 0.295487 Se\n0.421529 0.917064 0.984903 Se\n0.708446 0.623951 0.686735 Se\n0.656545 0.678131 0.362900 Se\n0.944917 0.684831 0.044640 Se\n0.942921 0.058195 0.178450 Se\n0.947895 0.024961 0.486601 Se\n0.072972 0.844568 0.792997 Se\n0.992201 0.674008 0.123228 Se\n0.807851 0.566542 0.759240 Se\n0.105198 0.755930 0.446147 Se\n0.496559 0.342045 0.184657 Se\n0.636618 0.085485 0.811741 Se\n0.673554 0.171987 0.463914 Se\n0.025787 0.578342 0.207135 Se\n0.987299 0.459093 0.521941 Se\n0.944371 0.514875 0.857974 Se\n0.679021 -0.002495 0.195566 Se\n0.364709 0.370746 0.620363 Se\n0.420336 0.342267 0.930966 Se\n0.798726 0.576457 0.197340 Se\n0.807990 0.628027 0.871245 Se\n0.711734 0.756093 0.528148 Se\n0.154566 0.163846 0.173545 Se\n0.038365 0.250619 0.465352 Se\n0.081470 0.182077 0.856154 Se\n0.934977 0.113117 0.929488 Se\n0.963375 -0.007590 0.630955 Se\n0.934511 0.963367 0.258219 Se\n",
"nsites": 128,
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"elements": [
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"Hf",
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"density": 3.8403812715888415,
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"volume": 4645.017572479473,
"volume_molar": 21.853866917300692,
"formula_full": "K24 Hf16 Se88",
"formula_reduced": "K3Hf2Se11",
"formula_anonymous": "A2B3C11",
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"updated_at": "2021-11-28T01:36:45.390000Z",
"spacegroup": 1
},
{
"id": "mp-1006594",
"created_at": "2022-09-04T14:47:22.732064Z",
"structure_string": "Ta36 B4 C35\n1.0\n1.582610 2.741094 0.000000\n-1.582610 2.741094 0.000000\n0.000000 0.025230 100.462369\nTa B C\n36 4 35\ndirect\n0.999425 0.999425 0.923561 Ta\n0.333489 0.333489 0.873331 Ta\n0.666698 0.666698 0.899217 Ta\n0.000139 0.000139 0.847506 Ta\n0.666987 0.666987 0.821289 Ta\n0.333562 0.333562 0.795545 Ta\n0.666902 0.666902 0.743817 Ta\n0.000317 0.000317 0.769570 Ta\n0.333539 0.333539 0.718019 Ta\n0.000207 0.000207 0.692352 Ta\n0.666719 0.666719 0.666649 Ta\n0.999994 0.999994 0.615335 Ta\n0.333285 0.333285 0.641028 Ta\n0.333363 0.333363 0.564052 Ta\n0.666658 0.666658 0.589715 Ta\n0.000100 0.000100 0.538455 Ta\n0.333451 0.333451 0.487256 Ta\n0.666712 0.666712 0.512828 Ta\n0.666838 0.666838 0.436063 Ta\n0.000024 0.000024 0.461665 Ta\n0.333643 0.333643 0.410442 Ta\n0.666874 0.666874 0.359353 Ta\n0.000225 0.000225 0.384783 Ta\n0.000097 0.000097 0.308249 Ta\n0.333547 0.333547 0.333859 Ta\n0.333203 0.333203 0.256152 Ta\n0.666836 0.666836 0.282431 Ta\n0.999935 0.999935 0.230313 Ta\n0.666347 0.666347 0.204556 Ta\n0.333503 0.333503 0.178889 Ta\n0.667449 0.667449 0.127382 Ta\n0.999595 0.999595 0.153095 Ta\n0.332714 0.332714 0.101517 Ta\n0.002638 0.002638 0.075448 Ta\n0.337473 0.337473 0.023246 Ta\n0.669042 0.669042 0.049461 Ta\n0.000755 0.000755 0.946280 B\n0.000022 0.000022 0.269291 B\n0.004569 0.004569 0.035867 B\n0.657551 0.657551 0.002883 B\n0.319504 0.319504 0.002524 C\n0.667377 0.667377 0.945035 C\n0.332955 0.332955 0.912374 C\n0.000133 0.000133 0.886101 C\n0.666821 0.666821 0.860552 C\n0.333526 0.333526 0.834500 C\n0.000214 0.000214 0.808429 C\n0.667004 0.667004 0.782531 C\n0.333656 0.333656 0.756696 C\n0.000212 0.000212 0.730901 C\n0.666820 0.666820 0.705176 C\n0.333511 0.333511 0.679490 C\n0.999941 0.999941 0.653834 C\n0.666703 0.666703 0.628173 C\n0.333276 0.333276 0.602535 C\n0.000025 0.000025 0.576877 C\n0.666736 0.666736 0.551263 C\n0.333443 0.333443 0.525646 C\n0.000080 0.000080 0.500040 C\n0.666768 0.666768 0.474453 C\n0.333385 0.333385 0.448851 C\n0.000241 0.000241 0.423244 C\n0.666991 0.666991 0.397639 C\n0.333560 0.333560 0.372087 C\n0.000214 0.000214 0.346564 C\n0.666820 0.666820 0.321051 C\n0.333490 0.333490 0.295537 C\n0.666510 0.666510 0.243050 C\n0.333101 0.333101 0.217463 C\n0.999929 0.999929 0.191755 C\n0.666628 0.666628 0.166024 C\n0.333562 0.333562 0.140211 C\n0.000090 0.000090 0.114397 C\n0.667645 0.667645 0.088484 C\n0.335917 0.335917 0.062686 C\n",
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],
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"volume": 871.6281450575024,
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"formula_full": "Ta36 B4 C35",
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"formula_anonymous": "A4B35C36",
"energy": -812.85819543,
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"updated_at": "2021-11-28T01:38:07.259000Z",
"spacegroup": 8
},
{
"id": "mp-1006611",
"created_at": "2022-09-04T14:41:58.724602Z",
"structure_string": "Sb12 S9 N18 O36 F36\n1.0\n7.494460 0.000000 0.000000\n0.255158 17.792247 0.000000\n0.188072 8.834551 15.447443\nSb S N O F\n12 9 18 36 36\ndirect\n0.494807 0.024917 0.815856 Sb\n0.492602 0.158408 0.025906 Sb\n0.495136 0.815984 0.158658 Sb\n0.574552 0.599145 0.867513 Sb\n0.581967 0.526661 0.606378 Sb\n0.622659 0.874592 0.529194 Sb\n0.157038 0.148084 0.492754 Sb\n0.113822 0.366911 0.141452 Sb\n0.160282 0.486641 0.367510 Sb\n0.127254 0.663977 0.667668 Sb\n0.602229 0.333205 0.335071 Sb\n0.884677 0.998258 0.999518 Sb\n0.262441 0.157984 0.865444 S\n0.263616 0.978392 0.158104 S\n0.264317 0.865048 0.977924 S\n0.863376 0.494781 0.784498 S\n0.849921 0.723140 0.497588 S\n0.861811 0.788738 0.712873 S\n0.872261 0.303275 0.495765 S\n0.884380 0.204775 0.298851 S\n0.872183 0.490711 0.198405 S\n0.787838 0.273469 0.776539 N\n0.786917 0.949442 0.273378 N\n0.787731 0.776823 0.949087 N\n0.100756 0.447420 0.606658 N\n0.104674 0.943971 0.448438 N\n0.096547 0.606836 0.945867 N\n0.311249 0.399227 0.840231 N\n0.318944 0.761526 0.399157 N\n0.310627 0.838781 0.761487 N\n0.974595 0.071210 0.724861 N\n0.973801 0.204193 0.071994 N\n0.977394 0.723957 0.204303 N\n0.420985 0.301690 0.603015 N\n0.420287 0.095637 0.302991 N\n0.419736 0.601554 0.095968 N\n0.627769 0.063084 0.588120 N\n0.621088 0.349191 0.063514 N\n0.630633 0.587943 0.349396 N\n0.253872 0.232159 0.781119 O\n0.254305 0.986852 0.233706 O\n0.254635 0.781458 0.986340 O\n0.102692 0.133337 0.920330 O\n0.104780 0.949546 0.132850 O\n0.103084 0.920383 0.949306 O\n0.311565 0.072647 0.864143 O\n0.309506 0.065085 0.074149 O\n0.310930 0.862486 0.064734 O\n0.428358 0.169520 0.911436 O\n0.431976 0.921293 0.167759 O\n0.429498 0.911347 0.920497 O\n0.967495 0.579991 0.761779 O\n0.961199 0.663131 0.578602 O\n0.987168 0.765835 0.657925 O\n0.824951 0.496625 0.701391 O\n0.805803 0.803268 0.510118 O\n0.805402 0.710498 0.791376 O\n0.966135 0.419814 0.842852 O\n0.948140 0.754602 0.418569 O\n0.934454 0.856467 0.722769 O\n0.695480 0.504612 0.825239 O\n0.687592 0.674551 0.506202 O\n0.687769 0.821762 0.654331 O\n0.778875 0.297931 0.568719 O\n0.804771 0.142750 0.281484 O\n0.823594 0.564544 0.118422 O\n0.905356 0.215669 0.504321 O\n0.909516 0.291479 0.210284 O\n0.912154 0.503635 0.271309 O\n0.756851 0.357090 0.411118 O\n0.757648 0.231857 0.350663 O\n0.730534 0.419747 0.224854 O\n0.043606 0.351699 0.475010 O\n0.054620 0.180245 0.345626 O\n0.051373 0.447065 0.186619 O\n0.583863 0.134744 0.735486 F\n0.583229 0.128704 0.135937 F\n0.587276 0.735405 0.128276 F\n0.332140 0.011393 0.743806 F\n0.327708 0.243905 0.016204 F\n0.330695 0.744911 0.244440 F\n0.682227 0.964106 0.797589 F\n0.677865 0.236491 0.966343 F\n0.680902 0.796686 0.236983 F\n0.474395 0.680925 0.897717 F\n0.477538 0.416913 0.684866 F\n0.490393 0.878420 0.437659 F\n0.728499 0.548946 0.965192 F\n0.730457 0.482631 0.549743 F\n0.750980 0.978156 0.475890 F\n0.392022 0.513661 0.919681 F\n0.398861 0.570765 0.519775 F\n0.412492 0.897960 0.573030 F\n0.257210 0.155741 0.587288 F\n0.246173 0.266101 0.167521 F\n0.260610 0.580032 0.263383 F\n0.024095 0.045490 0.559432 F\n0.998522 0.400751 0.036881 F\n0.022475 0.559345 0.396409 F\n0.343843 0.084331 0.472218 F\n0.318551 0.435169 0.096778 F\n0.348610 0.468749 0.446557 F\n0.271758 0.666974 0.754187 F\n0.273336 0.573468 0.671033 F\n0.278456 0.746532 0.579838 F\n0.460805 0.255404 0.432225 F\n0.450557 0.313467 0.261701 F\n0.447435 0.426909 0.318045 F\n0.698161 0.032423 0.899937 F\n0.694006 0.064822 0.034646 F\n0.699155 0.898992 0.065424 F\n",
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"formula_full": "Sb12 S9 N18 O36 F36",
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"energy": -577.70489752,
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{
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"created_at": "2022-09-04T14:43:59.853606Z",
"structure_string": "Na4 Al4 Si6 O24\n1.0\n6.693490 0.000000 0.000000\n3.337275 9.213084 0.000000\n3.316712 0.007230 9.355110\nNa Al Si O\n4 4 6 24\ndirect\n0.376917 0.061146 0.437587 Na\n0.882666 0.937766 0.560396 Na\n0.196756 0.437913 0.936011 Na\n0.569074 0.559330 0.064528 Na\n0.265258 0.425895 0.310730 Al\n0.004750 0.574185 0.688331 Al\n0.441100 0.073015 0.810587 Al\n0.326576 0.925043 0.187810 Al\n0.749101 0.499299 0.500277 Si\n0.996252 0.000674 0.000446 Si\n0.491470 0.193673 0.076340 Si\n0.763403 0.805731 0.922706 Si\n0.437135 0.305474 0.575602 Si\n0.320957 0.693413 0.422350 Si\n0.976489 0.454687 0.364733 O\n0.795640 0.543697 0.637250 O\n0.181082 0.043269 0.864775 O\n0.086485 0.956341 0.137958 O\n0.389620 0.361916 0.132727 O\n0.891845 0.637740 0.866467 O\n0.501744 0.137935 0.632993 O\n0.277941 0.861966 0.366143 O\n0.383849 0.301832 0.427734 O\n0.116592 0.697239 0.569731 O\n0.432525 0.196308 0.929597 O\n0.560117 0.802357 0.068844 O\n0.382840 0.087168 0.194904 O\n0.668046 0.911654 0.803001 O\n0.223173 0.412284 0.694220 O\n0.327674 0.588914 0.303007 O\n0.765238 0.140037 0.043463 O\n0.947666 0.861305 0.956719 O\n0.656394 0.360582 0.543553 O\n0.563307 0.637854 0.454053 O\n0.883612 0.390168 0.121222 O\n0.402178 0.606619 0.878271 O\n0.019972 0.110039 0.626583 O\n0.755342 0.892385 0.374578 O\n",
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"formula_full": "Na4 Al4 Si6 O24",
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},
{
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