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{
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{
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"structure_string": "Sr4 Ca28 Ti8 Mn24 O88\n1.0\n10.922030 -0.027744 -0.104645\n-0.038092 15.774318 0.003729\n-0.102557 0.001830 10.888556\nSr Ca Ti Mn O\n4 28 8 24 88\ndirect\n0.988400 0.116928 0.512058 Sr\n0.501754 0.390906 0.001790 Sr\n0.243312 0.392988 0.247518 Sr\n0.223665 0.119927 0.226380 Sr\n0.980228 0.114722 0.012966 Ca\n0.011064 0.625894 0.495720 Ca\n0.012734 0.626723 0.996548 Ca\n0.546039 0.123877 0.483962 Ca\n0.545873 0.119509 0.983836 Ca\n0.523403 0.624851 0.499918 Ca\n0.523205 0.624828 0.001344 Ca\n0.497836 0.394452 0.504358 Ca\n0.498984 0.852764 0.997507 Ca\n0.497584 0.854122 0.498168 Ca\n0.965193 0.394381 0.000291 Ca\n0.961997 0.393136 0.498612 Ca\n0.966310 0.863213 0.007724 Ca\n0.965976 0.863820 0.509317 Ca\n0.236092 0.397683 0.736223 Ca\n0.231270 0.855642 0.259968 Ca\n0.231443 0.858387 0.758163 Ca\n0.736282 0.398906 0.256647 Ca\n0.730591 0.392621 0.751870 Ca\n0.727556 0.859221 0.247602 Ca\n0.728961 0.858949 0.747618 Ca\n0.223583 0.113854 0.736641 Ca\n0.269086 0.628309 0.258913 Ca\n0.270387 0.628716 0.759145 Ca\n0.770376 0.118079 0.247976 Ca\n0.776527 0.119862 0.754837 Ca\n0.768121 0.625138 0.253823 Ca\n0.769544 0.625302 0.756998 Ca\n0.988283 0.985265 0.260961 Ti\n0.988998 0.986532 0.761041 Ti\n0.233744 0.986447 0.007698 Ti\n0.232753 0.990973 0.513630 Ti\n0.264383 0.235043 0.932872 Ti\n0.271102 0.232840 0.450639 Ti\n0.974578 0.258681 0.271131 Ti\n0.986556 0.258777 0.774919 Ti\n0.003133 0.505417 0.246866 Mn\n0.002521 0.503817 0.748028 Mn\n0.502936 0.988788 0.229557 Mn\n0.505775 0.988275 0.735098 Mn\n0.498787 0.507405 0.252384 Mn\n0.496749 0.507307 0.750683 Mn\n0.249941 0.512073 0.000286 Mn\n0.248255 0.513235 0.504062 Mn\n0.745588 0.993560 0.993776 Mn\n0.739992 0.995077 0.492900 Mn\n0.750584 0.505756 0.001174 Mn\n0.749017 0.506446 0.504842 Mn\n0.250234 0.747673 0.007904 Mn\n0.249010 0.749402 0.507404 Mn\n0.748088 0.251643 0.005687 Mn\n0.744538 0.252594 0.507014 Mn\n0.751453 0.745328 0.000889 Mn\n0.750181 0.746156 0.500407 Mn\n0.000663 0.746680 0.250813 Mn\n0.001778 0.745950 0.750642 Mn\n0.522435 0.258446 0.254012 Mn\n0.515490 0.256476 0.752206 Mn\n0.498644 0.745455 0.254037 Mn\n0.498931 0.745493 0.753512 Mn\n0.107764 0.778282 0.110162 O\n0.110278 0.778501 0.607171 O\n0.586415 0.246833 0.087490 O\n0.584759 0.256200 0.584881 O\n0.609849 0.761812 0.112962 O\n0.611777 0.761224 0.610991 O\n0.397502 0.191013 0.354641 O\n0.396483 0.182076 0.854590 O\n0.395880 0.729597 0.401333 O\n0.393083 0.728699 0.904616 O\n0.905291 0.247924 0.419991 O\n0.918536 0.245128 0.925990 O\n0.897527 0.730794 0.393178 O\n0.894174 0.730972 0.896253 O\n0.156905 0.250540 0.328232 O\n0.173475 0.255922 0.790226 O\n0.149413 0.735804 0.354321 O\n0.148671 0.735125 0.855483 O\n0.661292 0.223085 0.356096 O\n0.664073 0.226884 0.853099 O\n0.644450 0.726790 0.357024 O\n0.644503 0.726773 0.859818 O\n0.355850 0.769650 0.149345 O\n0.355653 0.770705 0.646756 O\n0.843117 0.272068 0.161607 O\n0.859621 0.270497 0.660708 O\n0.859281 0.771308 0.144821 O\n0.860754 0.770341 0.643715 O\n0.361779 0.492423 0.137288 O\n0.355170 0.492265 0.642687 O\n0.364693 0.027565 0.108956 O\n0.354265 0.016619 0.637156 O\n0.862971 0.483941 0.141305 O\n0.859260 0.479814 0.643416 O\n0.858304 0.977210 0.143759 O\n0.857759 0.981687 0.646609 O\n0.146236 0.015235 0.364511 O\n0.158902 0.008808 0.857747 O\n0.145818 0.519744 0.354358 O\n0.151750 0.516683 0.848869 O\n0.631287 0.029986 0.346932 O\n0.640070 0.025788 0.847770 O\n0.641808 0.523950 0.363063 O\n0.641722 0.520651 0.857587 O\n0.388898 0.516207 0.399409 O\n0.393351 0.521061 0.894398 O\n0.884880 0.011634 0.389293 O\n0.893611 0.011074 0.896254 O\n0.889257 0.515819 0.394484 O\n0.897888 0.518599 0.889911 O\n0.111681 0.478703 0.098202 O\n0.108146 0.475011 0.600892 O\n0.108433 0.981197 0.115132 O\n0.104775 0.977839 0.613612 O\n0.616666 0.494427 0.120209 O\n0.608697 0.489592 0.614275 O\n0.602369 0.982728 0.082212 O\n0.595388 0.985655 0.580867 O\n0.007834 0.375238 0.278097 O\n0.012634 0.376958 0.787596 O\n0.007951 0.873857 0.295225 O\n0.007769 0.875052 0.794868 O\n0.500337 0.381960 0.279244 O\n0.493839 0.381084 0.771451 O\n0.504270 0.868513 0.283578 O\n0.505794 0.867637 0.784580 O\n0.484187 0.627098 0.215483 O\n0.486043 0.626483 0.712853 O\n0.991003 0.135897 0.226827 O\n0.001933 0.131981 0.740370 O\n0.993011 0.628796 0.212392 O\n0.993706 0.622566 0.711440 O\n0.186437 0.151939 0.013882 O\n0.217874 0.140503 0.534431 O\n0.228663 0.633203 0.043477 O\n0.228698 0.633755 0.543051 O\n0.758501 0.120096 0.032707 O\n0.752562 0.127726 0.540656 O\n0.750036 0.626341 0.037968 O\n0.750233 0.625110 0.541321 O\n0.300222 0.330642 0.529584 O\n0.290660 0.327866 0.022714 O\n0.279804 0.884871 0.469418 O\n0.277924 0.878929 0.973875 O\n0.743035 0.378437 0.472845 O\n0.746980 0.380450 0.970241 O\n0.748048 0.869422 0.463755 O\n0.749766 0.870129 0.961644 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
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"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.056276214046261,
"density_atomic": 0.08103286852201667,
"volume": 1875.7820471171092,
"volume_molar": 7.431726001855385,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O88",
"formula_reduced": "SrCa7Ti2Mn6O22",
"formula_anonymous": "AB2C6D7E22",
"energy": -1203.6212502,
"energy_per_atom": -7.918560856578948,
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"band_gap": 0.0731999999999999,
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"updated_at": "2021-11-28T01:37:05.279000Z",
"spacegroup": 1
},
{
"id": "mp-1199340",
"created_at": "2022-09-04T14:40:30.706774Z",
"structure_string": "Mg8 Bi32 P16 O96\n1.0\n5.357485 0.000000 0.000000\n0.000000 16.858413 0.000000\n0.000000 0.000000 23.673856\nMg Bi P O\n8 32 16 96\ndirect\n0.886863 0.293675 0.492989 Mg\n0.613137 0.793675 0.507011 Mg\n0.386863 0.706325 0.007011 Mg\n0.113137 0.206325 0.992989 Mg\n0.113137 0.706325 0.507011 Mg\n0.386863 0.206325 0.492989 Mg\n0.613137 0.293675 0.992989 Mg\n0.886863 0.793675 0.007011 Mg\n0.333279 0.328302 0.198503 Bi\n0.166721 0.828302 0.801497 Bi\n0.833279 0.671698 0.301497 Bi\n0.666721 0.171698 0.698503 Bi\n0.666721 0.671698 0.801497 Bi\n0.833279 0.171698 0.198503 Bi\n0.166721 0.328302 0.698503 Bi\n0.333279 0.828302 0.301497 Bi\n0.825317 0.341791 0.305371 Bi\n0.674683 0.841791 0.694629 Bi\n0.325317 0.658209 0.194629 Bi\n0.174683 0.158209 0.805371 Bi\n0.174683 0.658209 0.694629 Bi\n0.325317 0.158209 0.305371 Bi\n0.674683 0.341791 0.805371 Bi\n0.825317 0.841791 0.194629 Bi\n0.299057 0.494238 0.306512 Bi\n0.200943 0.994238 0.693488 Bi\n0.799057 0.505762 0.193488 Bi\n0.700943 0.005762 0.806512 Bi\n0.700943 0.505762 0.693488 Bi\n0.799057 0.005762 0.306512 Bi\n0.200943 0.494238 0.806512 Bi\n0.299057 0.994238 0.193488 Bi\n0.851734 0.506409 0.431962 Bi\n0.648266 0.006409 0.568038 Bi\n0.351734 0.493591 0.068038 Bi\n0.148266 0.993591 0.931962 Bi\n0.148266 0.493591 0.568038 Bi\n0.351734 0.993591 0.431962 Bi\n0.648266 0.506409 0.931962 Bi\n0.851734 0.006409 0.068038 Bi\n0.345775 0.655461 0.410305 P\n0.154225 0.155461 0.589695 P\n0.845775 0.344539 0.089695 P\n0.654225 0.844539 0.910305 P\n0.654225 0.344539 0.589695 P\n0.845775 0.844539 0.410305 P\n0.154225 0.655461 0.910305 P\n0.345775 0.155461 0.089695 P\n0.377182 0.368403 0.421455 P\n0.122818 0.868403 0.578545 P\n0.877182 0.631597 0.078545 P\n0.622818 0.131597 0.921455 P\n0.622818 0.631597 0.578545 P\n0.877182 0.131597 0.421455 P\n0.122818 0.368403 0.921455 P\n0.377182 0.868403 0.078545 P\n0.088740 0.412062 0.251787 O\n0.411260 0.912062 0.748213 O\n0.588740 0.587938 0.248213 O\n0.911260 0.087938 0.751787 O\n0.911260 0.587938 0.748213 O\n0.588740 0.087938 0.251787 O\n0.411260 0.412062 0.751787 O\n0.088740 0.912062 0.248213 O\n0.586603 0.415135 0.249374 O\n0.913397 0.915135 0.750626 O\n0.086603 0.584865 0.250626 O\n0.413397 0.084865 0.749374 O\n0.413397 0.584865 0.750626 O\n0.086603 0.084865 0.249374 O\n0.913397 0.415135 0.749374 O\n0.586603 0.915135 0.250626 O\n0.571633 0.250559 0.253690 O\n0.928367 0.750559 0.746310 O\n0.071633 0.749441 0.246310 O\n0.428367 0.249441 0.753690 O\n0.428367 0.749441 0.746310 O\n0.071633 0.249441 0.253690 O\n0.928367 0.250559 0.753690 O\n0.571633 0.750559 0.246310 O\n0.898510 0.486656 0.345391 O\n0.601490 0.986656 0.654609 O\n0.398510 0.513344 0.154609 O\n0.101490 0.013344 0.845391 O\n0.101490 0.513344 0.654609 O\n0.398510 0.013344 0.345391 O\n0.601490 0.486656 0.845391 O\n0.898510 0.986656 0.154609 O\n0.661720 0.366429 0.437639 O\n0.838280 0.866429 0.562361 O\n0.161720 0.633571 0.062361 O\n0.338280 0.133571 0.937639 O\n0.338280 0.633571 0.562361 O\n0.161720 0.133571 0.437639 O\n0.838280 0.366429 0.937639 O\n0.661720 0.866429 0.062361 O\n0.111213 0.615592 0.439765 O\n0.388787 0.115592 0.560235 O\n0.611213 0.384408 0.060235 O\n0.888787 0.884408 0.939765 O\n0.888787 0.384408 0.560235 O\n0.611213 0.884408 0.439765 O\n0.388787 0.615592 0.939765 O\n0.111213 0.115592 0.060235 O\n0.273327 0.687302 0.350934 O\n0.226673 0.187302 0.649066 O\n0.773327 0.312698 0.149066 O\n0.726673 0.812698 0.850934 O\n0.726673 0.312698 0.649066 O\n0.773327 0.812698 0.350934 O\n0.226673 0.687302 0.850934 O\n0.273327 0.187302 0.149066 O\n0.229235 0.302086 0.452356 O\n0.270765 0.802086 0.547644 O\n0.729235 0.697914 0.047644 O\n0.770765 0.197914 0.952356 O\n0.770765 0.697914 0.547644 O\n0.729235 0.197914 0.452356 O\n0.270765 0.302086 0.952356 O\n0.229235 0.802086 0.047644 O\n0.355839 0.357467 0.355973 O\n0.144161 0.857467 0.644027 O\n0.855839 0.642533 0.144027 O\n0.644161 0.142533 0.855973 O\n0.644161 0.642533 0.644027 O\n0.855839 0.142533 0.355973 O\n0.144161 0.357467 0.855973 O\n0.355839 0.857467 0.144027 O\n0.416336 0.720059 0.452829 O\n0.083664 0.220059 0.547171 O\n0.916336 0.279941 0.047171 O\n0.583664 0.779941 0.952829 O\n0.583664 0.279941 0.547171 O\n0.916336 0.779941 0.452829 O\n0.083664 0.720059 0.952829 O\n0.416336 0.220059 0.047171 O\n0.559827 0.595268 0.399388 O\n0.940173 0.095268 0.600612 O\n0.059827 0.404732 0.100612 O\n0.440173 0.904732 0.899388 O\n0.440173 0.404732 0.600612 O\n0.059827 0.904732 0.399388 O\n0.940173 0.595268 0.899388 O\n0.559827 0.095268 0.100612 O\n0.268502 0.450354 0.438831 O\n0.231498 0.950354 0.561169 O\n0.768502 0.549646 0.061169 O\n0.731498 0.049646 0.938831 O\n0.731498 0.549646 0.561169 O\n0.768502 0.049646 0.438831 O\n0.231498 0.450354 0.938831 O\n0.268502 0.950354 0.061169 O\n",
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"elements": [
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"P",
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],
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"formula_full": "Mg8 Bi32 P16 O96",
"formula_reduced": "MgBi4(PO6)2",
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"energy": -1048.72452169,
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"updated_at": "2021-11-28T01:34:49.489000Z",
"spacegroup": 61
},
{
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"created_at": "2022-09-04T14:45:24.741606Z",
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"elements": [
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"updated_at": "2021-11-28T01:37:05.727000Z",
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},
{
"id": "mp-686635",
"created_at": "2022-09-04T14:46:57.904263Z",
"structure_string": "Rb16 Er7 Ti9 P24 O96\n1.0\n10.332758 -0.007111 -0.003800\n-0.007074 10.324044 0.004975\n-0.007601 0.009969 20.639447\nRb Er Ti P O\n16 7 9 24 96\ndirect\n0.043679 0.458084 0.269867 Rb\n0.041733 0.456509 0.771813 Rb\n0.179330 0.179815 0.090356 Rb\n0.182102 0.181610 0.588352 Rb\n0.320402 0.820667 0.342047 Rb\n0.321479 0.819005 0.839747 Rb\n0.458364 0.541863 0.021305 Rb\n0.460726 0.545905 0.521741 Rb\n0.542365 0.043260 0.228151 Rb\n0.543597 0.042079 0.729645 Rb\n0.679238 0.320722 0.910482 Rb\n0.680937 0.319169 0.410358 Rb\n0.821359 0.680839 0.160585 Rb\n0.819989 0.679010 0.657722 Rb\n0.957782 0.954257 0.478070 Rb\n0.958059 0.957861 0.979022 Rb\n0.105514 0.599970 0.447949 Er\n0.167805 0.835019 0.168808 Er\n0.333199 0.164119 0.915853 Er\n0.603894 0.903421 0.552623 Er\n0.667216 0.666388 0.832189 Er\n0.836854 0.331600 0.581296 Er\n0.833455 0.336227 0.084150 Er\n0.107073 0.605749 0.946503 Ti\n0.168087 0.836031 0.666742 Ti\n0.334551 0.165320 0.418482 Ti\n0.396157 0.393644 0.196061 Ti\n0.391729 0.393817 0.698479 Ti\n0.607013 0.894213 0.053188 Ti\n0.667445 0.663769 0.332940 Ti\n0.889246 0.105057 0.301323 Ti\n0.895491 0.106087 0.804420 Ti\n0.020485 0.279487 0.431232 P\n0.013658 0.295830 0.934677 P\n0.133201 0.514205 0.102379 P\n0.134624 0.521959 0.609719 P\n0.208891 0.134720 0.262369 P\n0.204694 0.122862 0.754659 P\n0.295174 0.867600 0.007584 P\n0.287886 0.879447 0.509284 P\n0.382651 0.476901 0.351221 P\n0.368919 0.485649 0.853707 P\n0.490566 0.703005 0.188384 P\n0.472393 0.705596 0.686853 P\n0.513582 0.204135 0.065637 P\n0.505206 0.215492 0.563747 P\n0.627360 0.983228 0.391510 P\n0.632936 0.986539 0.897981 P\n0.705356 0.377456 0.245182 P\n0.705169 0.366271 0.741970 P\n0.785662 0.627901 0.488013 P\n0.795545 0.632660 0.992838 P\n0.869261 0.014610 0.146067 P\n0.884971 0.013699 0.651174 P\n0.970987 0.794060 0.312918 P\n0.991062 0.796862 0.811716 P\n0.017585 0.425103 0.116257 O\n0.007052 0.446718 0.619854 O\n0.010450 0.420795 0.408778 O\n0.015341 0.443976 0.917470 O\n0.036958 0.722787 0.368462 O\n0.051402 0.717278 0.868868 O\n0.061428 0.166821 0.261064 O\n0.059272 0.163588 0.757077 O\n0.046515 0.767498 0.250471 O\n0.081102 0.780088 0.751515 O\n0.105287 0.650628 0.127010 O\n0.114920 0.666372 0.630311 O\n0.165542 0.240636 0.440898 O\n0.149592 0.245762 0.949386 O\n0.165610 0.515131 0.028149 O\n0.181714 0.512031 0.539142 O\n0.197665 0.782191 0.476122 O\n0.218736 0.749649 0.977776 O\n0.236505 0.010969 0.223683 O\n0.223405 0.001850 0.710265 O\n0.251724 0.454821 0.140549 O\n0.237603 0.457168 0.654878 O\n0.246153 0.898608 0.075770 O\n0.242481 0.898811 0.581311 O\n0.259519 0.115004 0.333019 O\n0.256107 0.091856 0.822114 O\n0.274480 0.545530 0.388095 O\n0.250626 0.544305 0.891810 O\n0.275005 0.011228 0.470507 O\n0.269298 0.982831 0.962470 O\n0.284273 0.247374 0.229077 O\n0.285874 0.234929 0.723719 O\n0.344575 0.477321 0.277597 O\n0.332611 0.481512 0.780010 O\n0.355672 0.754292 0.204082 O\n0.330270 0.756443 0.695487 O\n0.402326 0.336911 0.377687 O\n0.398827 0.349144 0.877704 O\n0.423628 0.231007 0.008025 O\n0.422437 0.229927 0.500004 O\n0.443513 0.833230 0.009648 O\n0.427363 0.831793 0.504537 O\n0.455801 0.279905 0.125458 O\n0.444770 0.308045 0.616036 O\n0.486457 0.556631 0.168228 O\n0.473890 0.556343 0.671764 O\n0.484839 0.574713 0.866974 O\n0.508469 0.559356 0.360576 O\n0.498940 0.061900 0.384857 O\n0.517752 0.076011 0.883989 O\n0.515112 0.056069 0.082788 O\n0.496990 0.076116 0.589663 O\n0.551654 0.782031 0.131498 O\n0.537580 0.775409 0.630709 O\n0.559998 0.336102 0.243482 O\n0.556797 0.331918 0.740611 O\n0.578967 0.718900 0.249233 O\n0.547755 0.733380 0.749378 O\n0.603774 0.850333 0.873625 O\n0.606111 0.840492 0.368626 O\n0.649225 0.254409 0.051076 O\n0.645345 0.255567 0.548997 O\n0.678604 0.992238 0.460864 O\n0.665463 0.985516 0.972272 O\n0.718903 0.750589 0.022604 O\n0.699503 0.729968 0.519553 O\n0.724980 0.498883 0.289371 O\n0.730952 0.483599 0.786060 O\n0.729302 0.048953 0.345500 O\n0.752169 0.044847 0.860196 O\n0.745798 0.601837 0.924859 O\n0.743198 0.612661 0.414500 O\n0.755990 0.408375 0.177669 O\n0.753464 0.395388 0.673434 O\n0.751169 0.955479 0.108242 O\n0.773369 0.950254 0.613434 O\n0.769350 0.517573 0.038008 O\n0.764029 0.496760 0.522375 O\n0.787148 0.265742 0.275763 O\n0.781231 0.249102 0.772172 O\n0.833011 0.018244 0.219833 O\n0.845191 0.016212 0.724553 O\n0.828176 0.744313 0.303684 O\n0.856235 0.745070 0.795754 O\n0.914307 0.149388 0.625095 O\n0.899321 0.151090 0.122442 O\n0.947303 0.256050 0.495272 O\n0.923745 0.269088 0.992286 O\n0.927707 0.670045 0.493600 O\n0.943732 0.667068 0.990646 O\n0.954112 0.190693 0.379176 O\n0.956062 0.219934 0.874843 O\n0.970186 0.942776 0.328935 O\n0.987048 0.942837 0.832444 O\n0.985961 0.926511 0.133242 O\n0.006501 0.924112 0.641999 O\n",
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"elements": [
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],
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"formula_full": "Rb16 Er7 Ti9 P24 O96",
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"updated_at": "2021-11-28T01:37:46.824000Z",
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}
]
}