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{
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{
"id": "mp-697332",
"created_at": "2022-09-04T14:41:56.578415Z",
"structure_string": "La7 Ti27 Al5 Cu24 O96\n1.0\n6.090186 -0.004281 -2.156283\n-3.049232 5.288222 -2.157490\n-0.018732 -0.044871 51.696745\nLa Ti Al Cu O\n7 27 5 24 96\ndirect\n0.000525 0.001199 0.875863 La\n0.006735 0.005759 0.750866 La\n0.003432 0.004006 0.625781 La\n0.001394 0.001607 0.500335 La\n0.999742 0.999755 0.374941 La\n0.997670 0.997953 0.249486 La\n0.991238 0.990514 0.122821 La\n0.003148 0.006251 0.940543 Ti\n0.998358 0.502693 0.874944 Ti\n0.522554 0.516339 0.939856 Ti\n0.001317 0.499824 0.751233 Ti\n0.000622 0.000503 0.812817 Ti\n0.001765 0.502582 0.625704 Ti\n0.001981 0.002428 0.688061 Ti\n0.505652 0.503711 0.688489 Ti\n0.006842 0.998278 0.563548 Ti\n0.000011 0.500901 0.500264 Ti\n0.502307 0.505760 0.564000 Ti\n-0.000115 0.499699 0.374935 Ti\n0.000586 0.999614 0.437594 Ti\n0.503389 0.005110 0.500708 Ti\n0.998723 0.999762 0.312224 Ti\n0.500763 0.500402 0.437614 Ti\n0.000019 0.498254 0.249552 Ti\n0.498368 0.498802 0.312204 Ti\n0.499743 0.999546 0.374934 Ti\n0.998421 0.495559 0.123436 Ti\n0.991869 0.999690 0.185974 Ti\n0.496163 0.993663 0.249152 Ti\n0.494745 0.492208 0.185557 Ti\n0.996204 0.992954 0.059265 Ti\n0.473544 0.481917 0.059615 Ti\n0.499560 0.998922 0.999967 Ti\n0.000062 0.500234 0.999863 Ti\n0.502024 0.500275 0.812620 Al\n0.500005 0.996842 0.874918 Al\n0.503032 0.007830 0.750673 Al\n0.503120 0.004230 0.625619 Al\n0.494718 0.993280 0.124032 Al\n0.498419 0.001673 0.937214 Cu\n0.500441 0.000133 0.812518 Cu\n0.501096 0.500165 0.874737 Cu\n0.998091 0.495666 0.937002 Cu\n0.500398 0.000226 0.687514 Cu\n0.499824 0.500144 0.750516 Cu\n0.999755 0.500399 0.812613 Cu\n0.499931 0.499359 0.625198 Cu\n-0.000248 0.499932 0.687583 Cu\n0.501714 0.001153 0.563092 Cu\n0.499937 0.999906 0.437491 Cu\n0.499833 0.500323 0.500098 Cu\n0.002873 0.502458 0.562880 Cu\n0.499774 0.999878 0.312447 Cu\n0.499847 0.499885 0.374968 Cu\n0.000309 0.500016 0.437527 Cu\n0.497924 0.998754 0.186872 Cu\n0.499907 0.499540 0.249850 Cu\n0.999583 0.499701 0.312426 Cu\n0.499472 0.500342 0.124665 Cu\n0.501511 0.998434 0.062845 Cu\n0.997336 0.497293 0.187080 Cu\n0.499960 0.499938 0.999984 Cu\n0.002126 0.504178 0.062873 Cu\n0.178414 0.868046 0.960906 O\n0.132187 0.312107 0.977546 O\n0.174300 0.480146 0.912687 O\n0.179193 0.876138 0.837314 O\n0.305206 0.823917 0.890603 O\n0.508025 0.687223 0.977362 O\n0.304774 0.175193 0.935114 O\n0.127109 0.303338 0.852834 O\n0.686559 0.821443 0.938673 O\n0.182425 0.480135 0.787963 O\n0.481237 0.300306 0.896664 O\n0.308069 0.826123 0.766038 O\n0.181842 0.878705 0.712645 O\n0.688219 0.180362 0.983442 O\n0.518009 0.696282 0.852494 O\n0.821451 0.509218 0.961281 O\n0.123203 0.301022 0.727508 O\n0.308637 0.179585 0.810278 O\n0.871300 0.694557 0.896891 O\n0.690630 0.820279 0.814616 O\n0.176719 0.479014 0.662452 O\n0.183192 0.879670 0.587704 O\n0.480122 0.301364 0.772588 O\n0.301784 0.821304 0.639857 O\n0.690489 0.171534 0.858554 O\n0.817975 0.123733 0.912361 O\n0.518409 0.700726 0.727721 O\n0.818095 0.519824 0.836863 O\n0.300989 0.178166 0.684877 O\n0.122629 0.299738 0.602444 O\n0.176567 0.478305 0.537365 O\n0.697819 0.821194 0.689865 O\n0.877096 0.698068 0.772156 O\n0.479086 0.297302 0.647029 O\n0.300705 0.821471 0.515332 O\n0.177607 0.878693 0.462307 O\n0.820140 0.122282 0.787482 O\n0.697973 0.177903 0.734879 O\n0.518238 0.701975 0.602704 O\n0.121118 0.300126 0.477565 O\n0.300557 0.178697 0.559745 O\n0.823060 0.520858 0.712349 O\n0.876139 0.697923 0.647028 O\n0.179183 0.478471 0.412463 O\n0.698248 0.820718 0.564764 O\n0.477406 0.298700 0.522059 O\n0.299807 0.821202 0.390112 O\n0.178853 0.878307 0.337531 O\n0.697749 0.177226 0.609950 O\n0.520461 0.699261 0.477565 O\n0.817941 0.120366 0.662182 O\n0.120516 0.300289 0.352719 O\n0.299725 0.179466 0.434865 O\n0.819985 0.520097 0.586970 O\n0.179350 0.479299 0.287775 O\n0.699830 0.820351 0.440042 O\n0.877814 0.698690 0.522054 O\n0.177202 0.874734 0.212375 O\n0.300197 0.821920 0.265313 O\n0.478671 0.299051 0.397329 O\n0.700003 0.178482 0.484752 O\n0.521441 0.701349 0.352733 O\n0.822243 0.123340 0.537556 O\n0.300312 0.179740 0.309986 O\n0.123236 0.302236 0.228116 O\n0.820119 0.520894 0.462359 O\n0.879577 0.700086 0.397339 O\n0.179421 0.480217 0.163392 O\n0.700476 0.820777 0.315187 O\n0.182063 0.877687 0.087692 O\n0.303486 0.824335 0.140351 O\n0.479732 0.301673 0.272447 O\n0.821345 0.120517 0.412473 O\n0.700353 0.179073 0.359942 O\n0.523138 0.701586 0.228119 O\n0.124827 0.303503 0.103158 O\n0.302821 0.179045 0.185346 O\n0.821998 0.521400 0.337542 O\n0.699344 0.822089 0.190324 O\n0.178747 0.491121 0.038653 O\n0.878034 0.699830 0.272453 O\n0.310124 0.818185 0.016170 O\n0.482453 0.298760 0.147339 O\n0.823218 0.122940 0.287823 O\n0.699128 0.178507 0.234647 O\n0.520833 0.702550 0.103145 O\n0.824879 0.521666 0.212549 O\n0.312109 0.180606 0.061417 O\n0.697419 0.823334 0.065018 O\n0.876839 0.700782 0.147689 O\n0.492407 0.312775 0.022703 O\n0.696591 0.178126 0.110005 O\n0.818263 0.123327 0.162548 O\n0.823770 0.519538 0.087331 O\n0.868282 0.687842 0.022481 O\n0.820685 0.131574 0.039059 O\n",
"nsites": 159,
"nelements": 5,
"elements": [
"La",
"Ti",
"Al",
"Cu",
"O"
],
"chemical_system": "Al-Cu-La-O-Ti",
"density": 5.452012853732166,
"density_atomic": 0.09559968692128466,
"volume": 1663.1853630537325,
"volume_molar": 6.299331047975649,
"formula_full": "La7 Ti27 Al5 Cu24 O96",
"formula_reduced": "La7Ti27Al5(CuO4)24",
"formula_anonymous": "A5B7C24D27E96",
"energy": -1272.4773477,
"energy_per_atom": -8.003002186792454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1206.5253477,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.5055722,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.203000Z",
"spacegroup": 1
},
{
"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,
"nelements": 4,
"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,
"is_stable": null,
"decomposes_to": null,
"formation_energy": 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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{
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"created_at": "2022-09-04T14:43:10.765401Z",
"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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{
"id": "mp-1247584",
"created_at": "2022-09-04T14:43:56.878417Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O92\n1.0\n10.935836 -0.002474 -0.032183\n-0.003169 15.459026 -0.016266\n-0.031573 -0.011472 10.823855\nSr Ca Ti Mn O\n4 28 8 24 92\ndirect\n0.005639 0.120149 0.503829 Sr\n0.496530 0.381881 0.996826 Sr\n0.240598 0.386577 0.251541 Sr\n0.247158 0.118742 0.265194 Sr\n0.010510 0.116890 0.997200 Ca\n0.019706 0.625609 0.495860 Ca\n0.020743 0.625706 0.996079 Ca\n0.528560 0.131952 0.506268 Ca\n0.537730 0.121866 0.972303 Ca\n0.525985 0.624563 0.497388 Ca\n0.521609 0.624703 0.994405 Ca\n0.483018 0.385697 0.508660 Ca\n0.486731 0.866715 0.996446 Ca\n0.484736 0.863505 0.514455 Ca\n0.967624 0.388835 0.000990 Ca\n0.974583 0.384060 0.503629 Ca\n0.973203 0.867975 0.004607 Ca\n0.969448 0.867225 0.503787 Ca\n0.227865 0.386368 0.736816 Ca\n0.227640 0.868690 0.246051 Ca\n0.231160 0.863607 0.750072 Ca\n0.734844 0.387182 0.246367 Ca\n0.725549 0.380982 0.746528 Ca\n0.732867 0.864701 0.247839 Ca\n0.725989 0.870411 0.744782 Ca\n0.277833 0.117322 0.737791 Ca\n0.274308 0.626357 0.254314 Ca\n0.273723 0.625031 0.757697 Ca\n0.771851 0.117765 0.250283 Ca\n0.766385 0.125227 0.753165 Ca\n0.769652 0.624579 0.253375 Ca\n0.769953 0.625588 0.754550 Ca\n0.994289 0.991407 0.248375 Ti\n0.988452 0.995553 0.757778 Ti\n0.251013 0.994134 0.994318 Ti\n0.232889 0.989056 0.514533 Ti\n0.255722 0.244179 0.962025 Ti\n0.245788 0.255685 0.503750 Ti\n0.985534 0.252692 0.266201 Ti\n0.988535 0.253725 0.751136 Ti\n0.000561 0.503669 0.249447 Mn\n0.000260 0.502764 0.749997 Mn\n0.508791 0.984788 0.241837 Mn\n0.502707 0.998073 0.748977 Mn\n0.501507 0.506355 0.250762 Mn\n0.500241 0.503203 0.748236 Mn\n0.249532 0.504257 0.001917 Mn\n0.250920 0.506131 0.501614 Mn\n0.747962 0.996587 0.997940 Mn\n0.742675 0.999063 0.499620 Mn\n0.749859 0.504246 0.000274 Mn\n0.750866 0.501871 0.500792 Mn\n0.249922 0.747914 0.003384 Mn\n0.251768 0.747702 0.499589 Mn\n0.750741 0.249790 0.001164 Mn\n0.746564 0.251890 0.502757 Mn\n0.749652 0.749094 0.000300 Mn\n0.750033 0.748053 0.500176 Mn\n0.000339 0.746815 0.250305 Mn\n0.000612 0.748294 0.750994 Mn\n0.519464 0.257876 0.264278 Mn\n0.504449 0.250949 0.744590 Mn\n0.499704 0.748123 0.251621 Mn\n0.500884 0.747587 0.751559 Mn\n0.103480 0.265245 0.596331 O\n0.106235 0.771975 0.105317 O\n0.107633 0.772800 0.604039 O\n0.594708 0.252195 0.105907 O\n0.599732 0.269018 0.595401 O\n0.607300 0.772889 0.109112 O\n0.608900 0.766143 0.608064 O\n0.397516 0.221444 0.373054 O\n0.405929 0.229548 0.896432 O\n0.396003 0.725375 0.397240 O\n0.396234 0.731049 0.897367 O\n0.892387 0.235943 0.398879 O\n0.900608 0.234331 0.900397 O\n0.897417 0.730810 0.396058 O\n0.897602 0.730285 0.896167 O\n0.144792 0.244251 0.344807 O\n0.150798 0.230614 0.836290 O\n0.147751 0.730552 0.351858 O\n0.148046 0.731235 0.852477 O\n0.655305 0.221038 0.355851 O\n0.649511 0.231310 0.851519 O\n0.646385 0.728405 0.354341 O\n0.645011 0.729467 0.855831 O\n0.353622 0.261846 0.643433 O\n0.357500 0.773419 0.145476 O\n0.356647 0.768978 0.644166 O\n0.863707 0.271990 0.140263 O\n0.852809 0.271102 0.648001 O\n0.857600 0.769830 0.144456 O\n0.857757 0.771726 0.645417 O\n0.361979 0.491073 0.140878 O\n0.355867 0.484055 0.642640 O\n0.356739 0.993264 0.157615 O\n0.357129 0.981338 0.642102 O\n0.858246 0.482725 0.144542 O\n0.857045 0.478148 0.645473 O\n0.853197 0.979230 0.142618 O\n0.855387 0.979823 0.643814 O\n0.138444 0.004957 0.362866 O\n0.146147 0.022856 0.860783 O\n0.146463 0.522086 0.353977 O\n0.147558 0.516417 0.851650 O\n0.623520 0.029863 0.356601 O\n0.648986 0.019289 0.848739 O\n0.646410 0.520510 0.355863 O\n0.643765 0.519479 0.855643 O\n0.394183 0.022131 0.895274 O\n0.393977 0.521945 0.395821 O\n0.392805 0.516950 0.892122 O\n0.881543 0.014833 0.386465 O\n0.894498 0.013385 0.898131 O\n0.898045 0.518578 0.396269 O\n0.897297 0.518915 0.895735 O\n0.102175 0.485410 0.103928 O\n0.105599 0.479988 0.605695 O\n0.107175 0.984463 0.107712 O\n0.103097 0.975420 0.611381 O\n0.614367 0.486530 0.112326 O\n0.608117 0.483533 0.604853 O\n0.603631 0.985173 0.093736 O\n0.598930 0.980119 0.599287 O\n0.007964 0.377652 0.277292 O\n0.012079 0.375911 0.786200 O\n0.005272 0.871532 0.283630 O\n0.010964 0.873345 0.789762 O\n0.498574 0.379191 0.280201 O\n0.506018 0.375957 0.771338 O\n0.507593 0.871744 0.300463 O\n0.507928 0.873760 0.784088 O\n0.495530 0.124526 0.716622 O\n0.492342 0.628797 0.209854 O\n0.490766 0.625368 0.713089 O\n0.997733 0.129187 0.218603 O\n0.987535 0.123742 0.725823 O\n0.987061 0.626108 0.210185 O\n0.987764 0.625270 0.709754 O\n0.224827 0.148357 0.053775 O\n0.252450 0.116897 0.515962 O\n0.238424 0.630504 0.038175 O\n0.235006 0.626593 0.542874 O\n0.748782 0.122494 0.034651 O\n0.746254 0.126088 0.539960 O\n0.741466 0.627247 0.036967 O\n0.744804 0.624486 0.538433 O\n0.263951 0.375333 0.475753 O\n0.248311 0.356439 0.012062 O\n0.270471 0.875362 0.458902 O\n0.262449 0.878432 0.967170 O\n0.756702 0.375971 0.460755 O\n0.749537 0.376344 0.967980 O\n0.753272 0.873382 0.462628 O\n0.756179 0.873538 0.961097 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.216206413981069,
"density_atomic": 0.0852536044404464,
"volume": 1829.834656539047,
"volume_molar": 7.063796070002818,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O92",
"formula_reduced": "SrCa7Ti2Mn6O23",
"formula_anonymous": "AB2C6D7E23",
"energy": -1232.43522155,
"energy_per_atom": -7.900225779166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1129.19922155,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0002145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.845000Z",
"spacegroup": 1
},
{
"id": "mp-1247706",
"created_at": "2022-09-04T14:40:00.820442Z",
"structure_string": "Ca32 Mn32 O92\n1.0\n10.909971 -0.005931 -0.027367\n-0.008158 15.266997 -0.014364\n-0.026986 -0.010208 10.718201\nCa Mn O\n32 32 92\ndirect\n0.021277 0.123361 0.500817 Ca\n0.019615 0.117549 0.989594 Ca\n0.023008 0.625608 0.495303 Ca\n0.023413 0.626356 0.994454 Ca\n0.527291 0.129946 0.507525 Ca\n0.532488 0.122094 0.976804 Ca\n0.524224 0.624800 0.496174 Ca\n0.522800 0.625917 0.994142 Ca\n0.485976 0.383060 0.997035 Ca\n0.476968 0.381283 0.510196 Ca\n0.478803 0.870982 0.997490 Ca\n0.479153 0.866372 0.514019 Ca\n0.968572 0.382276 0.999583 Ca\n0.975607 0.376846 0.503574 Ca\n0.976280 0.873169 0.004705 Ca\n0.973626 0.873056 0.505429 Ca\n0.228849 0.390153 0.256618 Ca\n0.225306 0.378761 0.743339 Ca\n0.224679 0.872900 0.242758 Ca\n0.227457 0.874076 0.748162 Ca\n0.732143 0.381050 0.244508 Ca\n0.726447 0.377624 0.745329 Ca\n0.732744 0.868234 0.244512 Ca\n0.726986 0.873202 0.746302 Ca\n0.245584 0.119961 0.256836 Ca\n0.272704 0.122016 0.745220 Ca\n0.272275 0.626706 0.255859 Ca\n0.272715 0.625448 0.755620 Ca\n0.781220 0.120998 0.256418 Ca\n0.775345 0.123705 0.755410 Ca\n0.773201 0.625360 0.255427 Ca\n0.773198 0.625412 0.754630 Ca\n0.999494 0.997961 0.249176 Mn\n0.996676 0.997702 0.750746 Mn\n0.999302 0.501128 0.248826 Mn\n0.999830 0.500514 0.749493 Mn\n0.510112 0.986680 0.241399 Mn\n0.500700 0.998917 0.748723 Mn\n0.499591 0.503058 0.250511 Mn\n0.500305 0.501496 0.749554 Mn\n0.251457 0.001909 0.000676 Mn\n0.240135 0.995102 0.506318 Mn\n0.249625 0.501767 0.001938 Mn\n0.250128 0.501719 0.502212 Mn\n0.751786 0.000033 0.997684 Mn\n0.748610 0.000016 0.500532 Mn\n0.748794 0.501921 0.999867 Mn\n0.750479 0.499857 0.499492 Mn\n0.257487 0.246739 0.973572 Mn\n0.249859 0.250010 0.497162 Mn\n0.249905 0.750066 0.000466 Mn\n0.250144 0.750113 0.499557 Mn\n0.750736 0.249268 0.999129 Mn\n0.752763 0.248911 0.505306 Mn\n0.749669 0.749922 0.999655 Mn\n0.750312 0.749104 0.500272 Mn\n0.993554 0.250516 0.257668 Mn\n0.996957 0.249869 0.747672 Mn\n0.999862 0.749444 0.249729 Mn\n0.000247 0.749786 0.749713 Mn\n0.517170 0.256730 0.263648 Mn\n0.502899 0.251511 0.747130 Mn\n0.498937 0.748103 0.250927 Mn\n0.500266 0.748687 0.750899 Mn\n0.103628 0.268226 0.599037 O\n0.103823 0.770543 0.104174 O\n0.105336 0.771998 0.602730 O\n0.587157 0.260146 0.104709 O\n0.598368 0.268910 0.600027 O\n0.605124 0.772798 0.105371 O\n0.607463 0.767772 0.605882 O\n0.394397 0.212928 0.367648 O\n0.407315 0.231133 0.898945 O\n0.396249 0.727284 0.397716 O\n0.396493 0.730129 0.896444 O\n0.893091 0.228097 0.405284 O\n0.896478 0.229966 0.900804 O\n0.895663 0.729865 0.397133 O\n0.895571 0.729399 0.896724 O\n0.150916 0.237951 0.340179 O\n0.136160 0.227673 0.854340 O\n0.146130 0.730289 0.352271 O\n0.146109 0.729875 0.852763 O\n0.651822 0.221538 0.355327 O\n0.648237 0.228407 0.852423 O\n0.646792 0.729113 0.353070 O\n0.645881 0.729182 0.854392 O\n0.352987 0.268985 0.645429 O\n0.355660 0.771943 0.146775 O\n0.354751 0.770952 0.646507 O\n0.858827 0.273512 0.143425 O\n0.849733 0.272118 0.649243 O\n0.855237 0.769849 0.146297 O\n0.854937 0.771094 0.646059 O\n0.356982 0.480669 0.144809 O\n0.354799 0.479456 0.646669 O\n0.356014 0.996620 0.163833 O\n0.357820 0.979737 0.639950 O\n0.854868 0.479755 0.145467 O\n0.854656 0.479061 0.646018 O\n0.852579 0.980604 0.149444 O\n0.849353 0.978599 0.647572 O\n0.143829 0.015092 0.356292 O\n0.146491 0.023855 0.857139 O\n0.147353 0.519378 0.352185 O\n0.147727 0.517666 0.852973 O\n0.625955 0.030219 0.355553 O\n0.646879 0.021396 0.850781 O\n0.646652 0.519503 0.352208 O\n0.645923 0.520583 0.853421 O\n0.394443 0.021073 0.896149 O\n0.395077 0.521202 0.396844 O\n0.396393 0.517062 0.897359 O\n0.892361 0.022659 0.394899 O\n0.893464 0.019133 0.896197 O\n0.897239 0.518505 0.396738 O\n0.896804 0.518786 0.898393 O\n0.104174 0.478435 0.104262 O\n0.105185 0.478721 0.603747 O\n0.105107 0.981015 0.104677 O\n0.096669 0.979240 0.609622 O\n0.606844 0.479927 0.105665 O\n0.605866 0.480574 0.603356 O\n0.604403 0.985162 0.094430 O\n0.600147 0.980881 0.598984 O\n0.014599 0.375275 0.281657 O\n0.011018 0.375402 0.787833 O\n0.009626 0.874595 0.290232 O\n0.010323 0.874227 0.791514 O\n0.497895 0.377806 0.286009 O\n0.509995 0.375620 0.785052 O\n0.507629 0.871612 0.299232 O\n0.510708 0.874697 0.786655 O\n0.488988 0.125275 0.716967 O\n0.488959 0.626547 0.208537 O\n0.488758 0.624708 0.711140 O\n0.000308 0.126811 0.208635 O\n0.988124 0.124461 0.711783 O\n0.989156 0.624767 0.209622 O\n0.989397 0.624964 0.710514 O\n0.241647 0.137373 0.047554 O\n0.248611 0.122334 0.527046 O\n0.239441 0.624100 0.039823 O\n0.238525 0.625485 0.540226 O\n0.740752 0.125680 0.041915 O\n0.739876 0.124492 0.543928 O\n0.739028 0.625527 0.040146 O\n0.740252 0.624753 0.539277 O\n0.265368 0.374424 0.463872 O\n0.257712 0.367061 0.988125 O\n0.266901 0.875772 0.457328 O\n0.263113 0.877536 0.966211 O\n0.757489 0.374295 0.459347 O\n0.753173 0.374892 0.962240 O\n0.758101 0.876188 0.458064 O\n0.759615 0.875072 0.961195 O\n",
"nsites": 156,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.197265474758913,
"density_atomic": 0.08738336084307213,
"volume": 1785.2368974472545,
"volume_molar": 6.891633260495546,
"formula_full": "Ca32 Mn32 O92",
"formula_reduced": "Ca8Mn8O23",
"formula_anonymous": "A8B8C23",
"energy": -1202.59572299,
"energy_per_atom": -7.70894694224359,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1086.01572299,
"band_gap": 0.0,
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"total_magnetization": 104.0000062,
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"updated_at": "2021-11-28T01:35:06.189000Z",
"spacegroup": 1
},
{
"id": "mp-1199849",
"created_at": "2022-09-04T14:40:25.678563Z",
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"elements": [
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},
{
"id": "mp-1247681",
"created_at": "2022-09-04T14:40:22.485024Z",
"structure_string": "Ca32 Ti8 Mn24 O92\n1.0\n10.916153 -0.003079 -0.032141\n-0.004136 15.410424 -0.008786\n-0.031504 -0.006269 10.764671\nCa Ti Mn O\n32 8 24 92\ndirect\n0.009329 0.119754 0.504941 Ca\n0.011940 0.117485 0.999129 Ca\n0.019827 0.625680 0.496267 Ca\n0.022061 0.625538 0.995560 Ca\n0.528927 0.132012 0.504660 Ca\n0.536976 0.122659 0.973208 Ca\n0.526581 0.624567 0.498261 Ca\n0.522203 0.624474 0.993308 Ca\n0.491619 0.384596 0.997136 Ca\n0.481463 0.385107 0.506701 Ca\n0.488016 0.866544 0.995913 Ca\n0.483853 0.863702 0.513676 Ca\n0.967821 0.387506 0.001041 Ca\n0.974848 0.382857 0.504286 Ca\n0.973312 0.868647 0.005387 Ca\n0.968729 0.868018 0.504923 Ca\n0.231099 0.391007 0.252554 Ca\n0.229789 0.384158 0.739668 Ca\n0.228536 0.870511 0.244974 Ca\n0.232882 0.864439 0.751060 Ca\n0.729394 0.384310 0.244650 Ca\n0.724282 0.380184 0.747019 Ca\n0.730455 0.865654 0.246598 Ca\n0.724759 0.870555 0.744897 Ca\n0.242115 0.120594 0.264614 Ca\n0.276229 0.119661 0.736803 Ca\n0.274592 0.626455 0.255158 Ca\n0.272922 0.624410 0.758374 Ca\n0.774435 0.118350 0.252699 Ca\n0.767336 0.124761 0.752738 Ca\n0.770526 0.624728 0.254620 Ca\n0.771555 0.625677 0.754571 Ca\n0.995877 0.992966 0.249531 Ti\n0.989242 0.996248 0.757178 Ti\n0.251560 0.996560 0.996394 Ti\n0.232012 0.990803 0.512065 Ti\n0.257351 0.243708 0.966611 Ti\n0.244996 0.254376 0.498289 Ti\n0.987859 0.251596 0.266748 Ti\n0.988734 0.252569 0.749703 Ti\n0.999963 0.502942 0.249894 Mn\n0.001431 0.501655 0.750246 Mn\n0.506698 0.987649 0.243956 Mn\n0.501917 0.999027 0.748455 Mn\n0.499497 0.503890 0.250969 Mn\n0.500295 0.501582 0.749995 Mn\n0.249887 0.502186 0.004433 Mn\n0.251257 0.504470 0.500475 Mn\n0.747114 0.997431 0.998978 Mn\n0.744412 -0.000062 0.500571 Mn\n0.748660 0.502950 0.000370 Mn\n0.751216 0.500787 0.500497 Mn\n0.250665 0.748108 0.004027 Mn\n0.251223 0.747593 0.499659 Mn\n0.749462 0.250799 0.000425 Mn\n0.747852 0.251608 0.501807 Mn\n0.749953 0.748630 0.000634 Mn\n0.750173 0.748300 0.500196 Mn\n0.000723 0.747270 0.250754 Mn\n0.001267 0.748557 0.751084 Mn\n0.516006 0.255931 0.259427 Mn\n0.504302 0.251533 0.744490 Mn\n0.499628 0.747471 0.251524 Mn\n0.500419 0.747227 0.751407 Mn\n0.103155 0.264327 0.591337 O\n0.106499 0.771851 0.105688 O\n0.107271 0.773003 0.604478 O\n0.590290 0.259986 0.099714 O\n0.599660 0.270303 0.595337 O\n0.607674 0.772078 0.108660 O\n0.608169 0.765479 0.607509 O\n0.396919 0.210955 0.365129 O\n0.405032 0.229036 0.896448 O\n0.396068 0.725365 0.397137 O\n0.396372 0.731566 0.897609 O\n0.900784 0.231409 0.404285 O\n0.902223 0.233109 0.900242 O\n0.897454 0.730931 0.396255 O\n0.897704 0.730157 0.896591 O\n0.152145 0.244021 0.333647 O\n0.151533 0.230483 0.839191 O\n0.147607 0.730253 0.352116 O\n0.148539 0.731651 0.852995 O\n0.656357 0.223957 0.351511 O\n0.651244 0.230906 0.850161 O\n0.646213 0.728659 0.354220 O\n0.645314 0.729678 0.855604 O\n0.354129 0.264179 0.638098 O\n0.357752 0.773252 0.145843 O\n0.356204 0.768979 0.644044 O\n0.862358 0.271901 0.143641 O\n0.851913 0.272022 0.649962 O\n0.857731 0.770247 0.145275 O\n0.857457 0.771667 0.645964 O\n0.357306 0.484629 0.147130 O\n0.356343 0.481204 0.643375 O\n0.353103 0.999831 0.163243 O\n0.355500 0.983846 0.640850 O\n0.855957 0.481424 0.145798 O\n0.857588 0.477643 0.645855 O\n0.851708 0.980658 0.145844 O\n0.852913 0.979384 0.645831 O\n0.142910 0.009980 0.357755 O\n0.145805 0.025530 0.860604 O\n0.148150 0.520798 0.352117 O\n0.148933 0.515253 0.852838 O\n0.627492 0.029521 0.356632 O\n0.648370 0.019432 0.848730 O\n0.646590 0.519208 0.354028 O\n0.645377 0.520177 0.854428 O\n0.393993 0.022899 0.896086 O\n0.395611 0.523356 0.397464 O\n0.395740 0.513154 0.897307 O\n0.888807 0.019391 0.393585 O\n0.894349 0.015858 0.897567 O\n0.898921 0.518342 0.396881 O\n0.898023 0.518311 0.896683 O\n0.102613 0.483152 0.105156 O\n0.107800 0.478602 0.604716 O\n0.104833 0.984192 0.106111 O\n0.100227 0.977151 0.607144 O\n0.607182 0.481251 0.107625 O\n0.607622 0.481784 0.605633 O\n0.601698 0.985461 0.094205 O\n0.598324 0.980370 0.598673 O\n0.012497 0.377156 0.278418 O\n0.014454 0.375278 0.785185 O\n0.006501 0.872556 0.285497 O\n0.012405 0.874410 0.789767 O\n0.496885 0.377278 0.284671 O\n0.505638 0.375195 0.782464 O\n0.505862 0.872721 0.298571 O\n0.506136 0.874162 0.782716 O\n0.494095 0.125660 0.715550 O\n0.491792 0.626803 0.208710 O\n0.488871 0.623978 0.714658 O\n0.998490 0.129110 0.217288 O\n0.988550 0.124254 0.715734 O\n0.987934 0.625786 0.209927 O\n0.989741 0.624930 0.710780 O\n0.226729 0.148509 0.061650 O\n0.244653 0.119561 0.515158 O\n0.240743 0.628989 0.037813 O\n0.234936 0.625674 0.542990 O\n0.745784 0.124179 0.036950 O\n0.744081 0.126239 0.540498 O\n0.740567 0.626005 0.038055 O\n0.745410 0.623875 0.537729 O\n0.264600 0.375136 0.464164 O\n0.252685 0.356639 0.014811 O\n0.269096 0.876394 0.458490 O\n0.263703 0.880211 0.969888 O\n0.759105 0.374854 0.459249 O\n0.751623 0.375996 0.965992 O\n0.753789 0.875044 0.461797 O\n0.756244 0.874095 0.961942 O\n",
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"updated_at": "2021-11-28T01:34:52.310000Z",
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}
]
}