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{
"id": "mp-1217808",
"created_at": "2022-09-04T14:40:57.090572Z",
"structure_string": "V30 Cu34 O95\n1.0\n-6.479402 11.222653 -0.000000\n-6.479402 -11.222653 0.000000\n0.000000 7.481769 12.104188\nV Cu O\n30 34 95\ndirect\n0.084043 0.799003 0.803451 V\n0.684014 0.198761 0.003246 V\n0.285469 0.597134 0.200983 V\n0.884175 0.998923 0.403344 V\n0.480867 0.404688 0.609324 V\n0.314498 0.519133 0.609324 V\n0.911508 0.915957 0.803451 V\n0.511501 0.315986 0.003246 V\n0.110682 0.714531 0.200983 V\n0.711405 0.115825 0.403344 V\n0.001077 0.288595 0.403344 V\n0.595312 0.685502 0.609324 V\n0.200997 0.088492 0.803451 V\n0.801239 0.488499 0.003246 V\n0.402866 0.889318 0.200983 V\n0.915825 0.201077 0.196656 V\n0.514531 0.602866 0.399017 V\n0.115986 0.001239 0.596754 V\n0.715957 0.400997 0.796549 V\n0.319133 0.795312 0.990676 V\n0.689318 0.485469 0.399017 V\n0.288499 0.884014 0.596754 V\n0.888492 0.284043 0.796549 V\n0.485502 0.680867 0.990676 V\n0.088595 0.084175 0.196656 V\n0.998761 0.711501 0.596754 V\n0.599003 0.111508 0.796549 V\n0.204688 0.514498 0.990676 V\n0.798923 0.911405 0.196656 V\n0.397134 0.310682 0.399017 V\n0.999878 0.000122 0.000367 Cu\n0.599501 0.400499 0.201497 Cu\n0.200499 0.799501 0.398503 Cu\n0.800122 0.199878 0.599633 Cu\n0.502583 0.179394 0.656872 Cu\n0.104160 0.579019 0.857011 Cu\n0.701401 0.977812 0.057254 Cu\n0.303435 0.379150 0.257753 Cu\n0.901894 0.778135 0.457297 Cu\n0.219157 0.298599 0.057254 Cu\n0.817962 0.696565 0.257753 Cu\n0.418944 0.098106 0.457297 Cu\n0.019939 0.497417 0.656872 Cu\n0.617848 0.895840 0.857011 Cu\n0.420981 0.382152 0.857011 Cu\n0.022188 0.780843 0.057254 Cu\n0.620850 0.182038 0.257753 Cu\n0.221865 0.581056 0.457297 Cu\n0.820606 0.980061 0.656872 Cu\n0.898106 0.421865 0.142703 Cu\n0.496565 0.820850 0.342247 Cu\n0.098599 0.222188 0.542746 Cu\n0.695840 0.620981 0.742989 Cu\n0.297417 0.020606 0.943128 Cu\n0.182152 0.304160 0.742989 Cu\n0.780061 0.702583 0.943128 Cu\n0.381056 0.101894 0.142703 Cu\n0.982038 0.503435 0.342247 Cu\n0.580843 0.901401 0.542746 Cu\n0.979394 0.219939 0.943128 Cu\n0.578135 0.618944 0.142703 Cu\n0.179150 0.017962 0.342247 Cu\n0.777812 0.419157 0.542746 Cu\n0.379019 0.817848 0.742989 Cu\n0.900000 0.100000 0.300000 O\n0.500281 0.499719 0.499157 O\n0.100023 0.899977 0.699932 O\n0.699977 0.300023 0.900068 O\n0.299719 0.700281 0.100843 O\n0.821229 0.269648 0.483148 O\n0.423238 0.670676 0.678079 O\n0.021364 0.069504 0.882893 O\n0.621110 0.469469 0.083755 O\n0.220394 0.868922 0.284937 O\n0.569359 0.576762 0.678079 O\n0.165247 0.978636 0.882893 O\n0.764605 0.378890 0.083755 O\n0.363591 0.779606 0.284937 O\n0.965270 0.178771 0.483148 O\n0.930496 0.834753 0.882893 O\n0.530531 0.235395 0.083755 O\n0.131078 0.636409 0.284937 O\n0.730352 0.034730 0.483148 O\n0.329324 0.430641 0.678079 O\n0.178890 0.730530 0.516245 O\n0.778636 0.130496 0.717107 O\n0.376762 0.529324 0.921921 O\n0.978771 0.930352 0.116852 O\n0.579606 0.331078 0.315063 O\n0.436409 0.420394 0.315063 O\n0.035395 0.821110 0.516245 O\n0.634753 0.221364 0.717107 O\n0.230641 0.623238 0.921921 O\n0.834730 0.021229 0.116852 O\n0.069648 0.165270 0.116852 O\n0.668922 0.563591 0.315063 O\n0.269469 0.964605 0.516245 O\n0.869504 0.365247 0.717107 O\n0.470676 0.769359 0.921921 O\n0.987528 0.338921 0.303346 O\n0.589096 0.737969 0.501677 O\n0.187503 0.138914 0.703268 O\n0.787473 0.538805 0.903426 O\n0.385512 0.937454 0.103952 O\n0.647196 0.410904 0.501677 O\n0.248143 0.812497 0.703268 O\n0.847906 0.212527 0.903426 O\n0.447990 0.614488 0.103952 O\n0.048047 0.012472 0.303346 O\n0.861086 0.751857 0.703268 O\n0.461195 0.152094 0.903426 O\n0.062546 0.552010 0.103952 O\n0.661079 0.951953 0.303346 O\n0.262031 0.352804 0.501677 O\n0.012527 0.661195 0.696574 O\n0.612497 0.061086 0.896732 O\n0.210904 0.462031 0.098323 O\n0.812472 0.861079 0.296654 O\n0.414488 0.262546 0.496048 O\n0.352010 0.585512 0.496048 O\n0.952094 0.987473 0.696574 O\n0.551857 0.387503 0.896732 O\n0.152804 0.789096 0.098323 O\n0.751953 0.187528 0.296654 O\n0.138921 0.248047 0.296654 O\n0.737454 0.647990 0.496048 O\n0.338805 0.047906 0.696574 O\n0.938914 0.448143 0.896732 O\n0.537969 0.847196 0.098323 O\n0.271020 0.530738 0.289763 O\n0.871127 0.931362 0.490117 O\n0.470518 0.331897 0.690751 O\n0.070600 0.730990 0.890034 O\n0.671157 0.130923 0.089670 O\n0.170629 0.529482 0.690751 O\n0.770356 0.929400 0.890034 O\n0.370097 0.328843 0.089670 O\n0.969955 0.728980 0.289763 O\n0.570118 0.128873 0.490117 O\n0.068638 0.429882 0.490117 O\n0.668103 0.829371 0.690751 O\n0.269010 0.229644 0.890034 O\n0.869077 0.629903 0.089670 O\n0.469262 0.030045 0.289763 O\n0.729400 0.469010 0.709966 O\n0.329482 0.868103 0.909249 O\n0.928873 0.268638 0.109883 O\n0.528980 0.669262 0.310237 O\n0.128843 0.069077 0.510330 O\n0.830045 0.471020 0.310237 O\n0.429903 0.871157 0.510330 O\n0.029644 0.270600 0.709966 O\n0.629371 0.670518 0.909249 O\n0.229882 0.071127 0.109883 O\n0.930923 0.570097 0.510330 O\n0.530990 0.970356 0.709966 O\n0.131897 0.370629 0.909249 O\n0.731362 0.770118 0.109883 O\n0.330738 0.169955 0.310237 O\n",
"nsites": 159,
"nelements": 3,
"elements": [
"V",
"Cu",
"O"
],
"chemical_system": "Cu-O-V",
"density": 4.913451358607312,
"density_atomic": 0.09032355193256164,
"volume": 1760.3382129913837,
"volume_molar": 6.667298430088663,
"formula_full": "V30 Cu34 O95",
"formula_reduced": "V30Cu34O95",
"formula_anonymous": "A30B34C95",
"energy": -1163.9301325400002,
"energy_per_atom": -7.3203152989937115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1047.66513254,
"band_gap": 0.0376000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.998805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.529000Z",
"spacegroup": 148
},
{
"id": "mp-1247697",
"created_at": "2022-09-04T14:40:23.860218Z",
"structure_string": "Ca32 Mn28 Al4 O94\n1.0\n10.816324 0.000544 -0.037121\n0.000759 15.080975 0.000675\n-0.036703 0.000474 10.670971\nCa Mn Al O\n32 28 4 94\ndirect\n0.022272 0.125288 0.497333 Ca\n0.020617 0.120370 0.992549 Ca\n0.023966 0.625204 0.494926 Ca\n0.023530 0.625080 0.996344 Ca\n0.525407 0.128390 0.497070 Ca\n0.525017 0.125373 0.995976 Ca\n0.523091 0.624452 0.495432 Ca\n0.521911 0.624963 0.996798 Ca\n0.477551 0.376154 0.005581 Ca\n0.476480 0.374532 0.504510 Ca\n0.476121 0.874305 0.002263 Ca\n0.479466 0.870778 0.506745 Ca\n0.974301 0.378201 0.002125 Ca\n0.978568 0.375387 0.503311 Ca\n0.977062 0.874673 0.005313 Ca\n0.974589 0.874961 0.503816 Ca\n0.234342 0.378396 0.251012 Ca\n0.227544 0.375182 0.747216 Ca\n0.228244 0.875681 0.245971 Ca\n0.229018 0.875937 0.747922 Ca\n0.726284 0.373116 0.243963 Ca\n0.727240 0.374638 0.745702 Ca\n0.729772 0.873748 0.245631 Ca\n0.726762 0.875427 0.744972 Ca\n0.264976 0.128269 0.249368 Ca\n0.270938 0.125935 0.750451 Ca\n0.273120 0.625309 0.254132 Ca\n0.272542 0.625176 0.754396 Ca\n0.770698 0.121884 0.255803 Ca\n0.773045 0.124948 0.754775 Ca\n0.773255 0.624937 0.254684 Ca\n0.772820 0.625209 0.754586 Ca\n0.003824 0.002927 0.249849 Mn\n0.997274 0.998722 0.750965 Mn\n0.000411 0.498280 0.249297 Mn\n0.000064 0.500116 0.749281 Mn\n0.498284 0.000216 0.748092 Mn\n0.500661 0.500511 0.250057 Mn\n0.500160 0.499536 0.749990 Mn\n0.250540 0.002344 0.003386 Mn\n0.249265 0.498134 0.999739 Mn\n0.250376 0.500400 0.500737 Mn\n0.750933 0.999160 0.997459 Mn\n0.747666 0.000216 0.498660 Mn\n0.749536 0.500388 0.999755 Mn\n0.750405 0.499365 0.499677 Mn\n0.249399 0.248055 0.497692 Mn\n0.249814 0.750100 0.000251 Mn\n0.250667 0.752452 0.499059 Mn\n0.752258 0.249619 0.001668 Mn\n0.749393 0.249824 0.502694 Mn\n0.749784 0.750083 0.000030 Mn\n0.750431 0.749596 0.500133 Mn\n0.001462 0.249492 0.752103 Mn\n0.000639 0.750513 0.249939 Mn\n0.000116 0.750283 0.749945 Mn\n0.496512 0.248357 0.249501 Mn\n0.502597 0.249262 0.749034 Mn\n0.499458 0.752924 0.251044 Mn\n0.500030 0.749593 0.750518 Mn\n0.513869 0.998832 0.230036 Al\n0.230198 0.996151 0.513312 Al\n0.269559 0.246525 0.985607 Al\n0.985077 0.249000 0.269557 Al\n0.105196 0.267586 0.603959 O\n0.103844 0.770281 0.102886 O\n0.104466 0.771601 0.602655 O\n0.603958 0.268622 0.104038 O\n0.602982 0.269663 0.601851 O\n0.604180 0.771732 0.103877 O\n0.605355 0.768983 0.604598 O\n0.394944 0.229441 0.396099 O\n0.401696 0.229668 0.890715 O\n0.396254 0.730768 0.397208 O\n0.395869 0.729801 0.897052 O\n0.890492 0.229583 0.402746 O\n0.897573 0.229745 0.898530 O\n0.895811 0.729712 0.396752 O\n0.895878 0.729241 0.896975 O\n0.141189 0.233067 0.349794 O\n0.141515 0.231397 0.865117 O\n0.146473 0.730219 0.352771 O\n0.146431 0.729774 0.852959 O\n0.645658 0.229350 0.352294 O\n0.649146 0.229520 0.852593 O\n0.645778 0.730582 0.353742 O\n0.645764 0.729293 0.853582 O\n0.348985 0.268195 0.142464 O\n0.353231 0.269426 0.646580 O\n0.353603 0.770806 0.147292 O\n0.354444 0.771218 0.647003 O\n0.867277 0.270324 0.141454 O\n0.854013 0.271059 0.649154 O\n0.853968 0.770488 0.146925 O\n0.854344 0.770785 0.647038 O\n0.354961 0.480151 0.146158 O\n0.353840 0.479445 0.647625 O\n0.357457 0.983288 0.151313 O\n0.358178 0.981636 0.634290 O\n0.853323 0.479134 0.146902 O\n0.853876 0.479223 0.646881 O\n0.855325 0.980823 0.147029 O\n0.851135 0.979521 0.646898 O\n0.150435 0.019046 0.357053 O\n0.146028 0.020545 0.853775 O\n0.146361 0.519761 0.353244 O\n0.146088 0.520154 0.852618 O\n0.632491 0.020480 0.358535 O\n0.645624 0.020866 0.850736 O\n0.646287 0.520504 0.352858 O\n0.646078 0.520973 0.853095 O\n0.395019 0.021266 0.896277 O\n0.395627 0.520067 0.396654 O\n0.395264 0.518007 0.897217 O\n0.894622 0.022137 0.395214 O\n0.894986 0.019277 0.895835 O\n0.897261 0.518112 0.396771 O\n0.896657 0.519342 0.897766 O\n0.103832 0.479207 0.102895 O\n0.104164 0.479596 0.603133 O\n0.104959 0.980933 0.103785 O\n0.098363 0.979939 0.609199 O\n0.604305 0.479565 0.103346 O\n0.604049 0.479602 0.602976 O\n0.609580 0.979773 0.097403 O\n0.602449 0.979346 0.601462 O\n0.015093 0.370716 0.276939 O\n0.010120 0.375251 0.788911 O\n0.010191 0.876020 0.289487 O\n0.009924 0.874357 0.791543 O\n0.508125 0.374395 0.288743 O\n0.510199 0.374837 0.789875 O\n0.505871 0.880301 0.288228 O\n0.509261 0.875042 0.788695 O\n0.484402 0.120767 0.222436 O\n0.490435 0.124829 0.708930 O\n0.490586 0.626132 0.211371 O\n0.489520 0.624740 0.710595 O\n0.995935 0.130420 0.211837 O\n0.990671 0.124875 0.711526 O\n0.990340 0.624348 0.211001 O\n0.989768 0.625057 0.709982 O\n0.237514 0.129877 0.036666 O\n0.250698 0.120340 0.527788 O\n0.240449 0.624291 0.039018 O\n0.240772 0.626036 0.539197 O\n0.740602 0.125067 0.040326 O\n0.738760 0.124891 0.541267 O\n0.739920 0.625263 0.039875 O\n0.740805 0.624813 0.539308 O\n0.259788 0.374630 0.462641 O\n0.248240 0.370400 0.970681 O\n0.261850 0.879589 0.462023 O\n0.260024 0.876036 0.962511 O\n0.760112 0.374960 0.460065 O\n0.758902 0.375265 0.960809 O\n0.759355 0.875266 0.459726 O\n0.761587 0.874543 0.958628 O\n",
"nsites": 158,
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"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 4.228659917401827,
"density_atomic": 0.09077142802150796,
"volume": 1740.6358305012286,
"volume_molar": 6.634401255175887,
"formula_full": "Ca32 Mn28 Al4 O94",
"formula_reduced": "Ca16Mn14Al2O47",
"formula_anonymous": "A2B14C16D47",
"energy": -1208.48702835,
"energy_per_atom": -7.648652078164557,
"energy_above_hull": null,
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"energy_uncorrected": -1097.20502835,
"band_gap": 0.2797999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 84.0000072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.931000Z",
"spacegroup": 1
},
{
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{
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"structure_string": "Sr4 Ca28 Mn28 Al4 O94\n1.0\n10.835134 -0.000179 -0.046223\n-0.000252 15.121174 -0.001011\n-0.045587 -0.000710 10.717304\nSr Ca Mn Al O\n4 28 28 4 94\ndirect\n0.014156 0.124631 0.500259 Sr\n0.485739 0.375889 0.002667 Sr\n0.239260 0.376757 0.249632 Sr\n0.261302 0.124828 0.251673 Sr\n0.019539 0.119890 0.991553 Ca\n0.023847 0.625483 0.494725 Ca\n0.023131 0.625427 0.996775 Ca\n0.524545 0.128611 0.497012 Ca\n0.525495 0.125420 0.995416 Ca\n0.522949 0.624761 0.495116 Ca\n0.521394 0.625117 0.997557 Ca\n0.477752 0.375051 0.504586 Ca\n0.476246 0.874008 0.002115 Ca\n0.479890 0.870174 0.506494 Ca\n0.974714 0.379305 0.001545 Ca\n0.978283 0.375466 0.503400 Ca\n0.977465 0.874578 0.005965 Ca\n0.974791 0.874837 0.503251 Ca\n0.227170 0.375726 0.745761 Ca\n0.227962 0.874952 0.246282 Ca\n0.228738 0.875008 0.748476 Ca\n0.729295 0.373235 0.245817 Ca\n0.728191 0.374623 0.745576 Ca\n0.731171 0.873428 0.245879 Ca\n0.727134 0.875586 0.744350 Ca\n0.271522 0.125060 0.751098 Ca\n0.273265 0.625767 0.253835 Ca\n0.272862 0.625618 0.754606 Ca\n0.767343 0.121684 0.254530 Ca\n0.772492 0.125060 0.755186 Ca\n0.772242 0.625055 0.254404 Ca\n0.772224 0.625166 0.754915 Ca\n0.001223 0.000839 0.249305 Mn\n0.997393 0.997354 0.753220 Mn\n0.999547 0.499445 0.249744 Mn\n0.999823 0.500626 0.749091 Mn\n0.498341 0.999561 0.747939 Mn\n0.502530 0.502434 0.250691 Mn\n0.500187 0.500616 0.747834 Mn\n0.250887 0.001334 0.001185 Mn\n0.248566 0.499478 0.998480 Mn\n0.249931 0.501408 0.502258 Mn\n0.751071 0.998439 0.996373 Mn\n0.745302 0.999125 0.498136 Mn\n0.751298 0.501768 0.000536 Mn\n0.750424 0.500182 0.500521 Mn\n0.249908 0.248436 0.500692 Mn\n0.249676 0.750101 0.000213 Mn\n0.250906 0.752273 0.499364 Mn\n0.754544 0.249033 0.001928 Mn\n0.747399 0.250571 0.502866 Mn\n0.749905 0.750337 0.999564 Mn\n0.750309 0.749517 0.500421 Mn\n0.001806 0.250146 0.754355 Mn\n0.000127 0.749927 0.249691 Mn\n-0.000008 0.750017 0.749959 Mn\n0.499667 0.246978 0.249479 Mn\n0.502828 0.248330 0.746762 Mn\n0.499920 0.753310 0.251280 Mn\n0.500161 0.749675 0.750589 Mn\n0.515393 0.997443 0.228791 Al\n0.230164 0.994075 0.515635 Al\n0.270262 0.245692 0.982206 Al\n0.982449 0.250323 0.269352 Al\n0.106728 0.268339 0.608506 O\n0.104106 0.770204 0.103085 O\n0.104460 0.771629 0.602875 O\n0.611923 0.264587 0.109738 O\n0.602727 0.268501 0.601057 O\n0.604572 0.772038 0.103982 O\n0.605328 0.769079 0.604760 O\n0.395847 0.233096 0.395963 O\n0.400842 0.228680 0.886452 O\n0.396439 0.730986 0.397408 O\n0.396024 0.730007 0.897015 O\n0.883121 0.233843 0.397038 O\n0.897500 0.231083 0.899167 O\n0.895584 0.729834 0.396771 O\n0.895817 0.728947 0.896673 O\n0.135681 0.237788 0.355943 O\n0.141294 0.232010 0.864431 O\n0.146536 0.730375 0.352918 O\n0.146383 0.729831 0.852789 O\n0.644345 0.229109 0.354689 O\n0.648028 0.230433 0.853391 O\n0.645974 0.730667 0.354010 O\n0.645440 0.729061 0.853780 O\n0.356167 0.262417 0.135671 O\n0.352957 0.267834 0.647422 O\n0.353858 0.770799 0.147230 O\n0.354720 0.771228 0.647137 O\n0.869872 0.270637 0.138631 O\n0.854974 0.270194 0.647758 O\n0.854111 0.770530 0.146309 O\n0.854568 0.771146 0.646797 O\n0.358085 0.487367 0.142172 O\n0.353374 0.481396 0.647859 O\n0.359877 0.981948 0.149057 O\n0.358446 0.980341 0.635410 O\n0.853859 0.479838 0.146365 O\n0.853935 0.479330 0.646885 O\n0.855383 0.980004 0.144995 O\n0.852710 0.980219 0.645929 O\n0.144164 0.011839 0.362152 O\n0.146444 0.018707 0.853608 O\n0.144270 0.521506 0.355454 O\n0.145629 0.520677 0.851873 O\n0.630406 0.020044 0.360019 O\n0.645671 0.020807 0.850743 O\n0.646049 0.521498 0.354789 O\n0.644676 0.520495 0.854507 O\n0.395564 0.020868 0.894976 O\n0.394691 0.519511 0.396063 O\n0.393404 0.519542 0.893741 O\n0.886920 0.017791 0.388832 O\n0.895089 0.017868 0.896688 O\n0.896220 0.518911 0.397155 O\n0.896418 0.519571 0.897559 O\n0.101685 0.482605 0.101789 O\n0.103378 0.480247 0.603938 O\n0.106046 0.981603 0.104873 O\n0.099957 0.978384 0.612822 O\n0.610315 0.484647 0.109200 O\n0.604158 0.481238 0.602191 O\n0.610727 0.978974 0.096995 O\n0.602304 0.978881 0.601711 O\n0.007502 0.372712 0.277056 O\n0.009567 0.375758 0.789195 O\n0.009065 0.874662 0.287999 O\n0.009655 0.873676 0.792596 O\n0.507505 0.374954 0.285177 O\n0.510749 0.374903 0.779095 O\n0.506809 0.880221 0.288332 O\n0.509976 0.874864 0.788805 O\n0.492317 0.119752 0.222627 O\n0.491235 0.124057 0.708100 O\n0.491333 0.627628 0.212903 O\n0.489672 0.625330 0.709847 O\n0.996712 0.130437 0.214543 O\n0.990186 0.124601 0.722634 O\n0.989014 0.624935 0.211240 O\n0.988931 0.625160 0.709661 O\n0.237012 0.128790 0.027758 O\n0.257358 0.118562 0.524501 O\n0.239443 0.625475 0.038173 O\n0.240863 0.626459 0.539762 O\n0.742521 0.124187 0.038690 O\n0.740867 0.124711 0.540380 O\n0.740695 0.626169 0.039350 O\n0.740810 0.625241 0.539855 O\n0.260113 0.375394 0.472478 O\n0.242225 0.369779 0.973616 O\n0.263288 0.878761 0.462662 O\n0.259992 0.875790 0.962266 O\n0.758222 0.375943 0.461772 O\n0.756217 0.375673 0.962114 O\n0.758221 0.874537 0.460402 O\n0.762073 0.874198 0.957778 O\n",
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{
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},
{
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{
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