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{
"count": 146323,
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{
"id": "mp-1247597",
"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",
"nsites": 158,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.371763350075884,
"density_atomic": 0.08998282473720866,
"volume": 1755.890643146988,
"volume_molar": 6.692544691264614,
"formula_full": "Sr4 Ca28 Mn28 Al4 O94",
"formula_reduced": "Sr2Ca14Mn14Al2O47",
"formula_anonymous": "A2B2C14D14E47",
"energy": -1205.54534539,
"energy_per_atom": -7.630033831582279,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1094.26334539,
"band_gap": 0.1513,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 84.0100716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.430000Z",
"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,
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"formation_energy": null,
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"energy_uncorrected": -1097.20502835,
"band_gap": 0.2797999999999998,
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"is_magnetic": true,
"total_magnetization": 84.0000072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.931000Z",
"spacegroup": 1
},
{
"id": "mp-1229228",
"created_at": "2022-09-04T14:39:42.361412Z",
"structure_string": "Ba20 Si138\n1.0\n10.340110 0.000000 0.000000\n0.000000 10.362121 0.000000\n0.000000 0.000000 31.174108\nBa Si\n20 138\ndirect\n0.500000 0.500000 0.166500 Ba\n0.500000 0.500000 0.500129 Ba\n0.500000 0.000000 0.248630 Ba\n0.500000 0.000000 0.583173 Ba\n0.500000 0.000000 0.916709 Ba\n0.000000 0.252949 0.166590 Ba\n0.000000 0.252979 0.500043 Ba\n0.000000 0.250342 0.833369 Ba\n0.749837 0.500000 0.999146 Ba\n0.748517 0.500000 0.333302 Ba\n0.749822 0.500000 0.667547 Ba\n0.500000 0.000000 0.083499 Ba\n0.500000 0.000000 0.417965 Ba\n0.500000 0.000000 0.749997 Ba\n0.000000 0.747051 0.166590 Ba\n0.000000 0.747021 0.500043 Ba\n0.000000 0.749658 0.833369 Ba\n0.250163 0.500000 0.999146 Ba\n0.251483 0.500000 0.333302 Ba\n0.250178 0.500000 0.667547 Ba\n0.000000 0.500000 0.251824 Si\n0.000000 0.500000 0.584809 Si\n0.000000 0.500000 0.916738 Si\n0.500000 0.248436 0.999480 Si\n0.500000 0.246702 0.333332 Si\n0.500000 0.248427 0.667187 Si\n0.752706 0.000000 0.166862 Si\n0.752693 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{
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{
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{
"id": "mp-697332",
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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 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O\n0.820685 0.131574 0.039059 O\n",
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{
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],
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"updated_at": "2021-11-28T01:35:50.340000Z",
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},
{
"id": "mp-1196579",
"created_at": "2022-09-04T14:43:19.739640Z",
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},
{
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0.591977 Tl\n0.464154 0.386122 0.720000 Tl\n0.434187 0.934082 0.690076 Tl\n0.535846 0.613878 0.280000 Tl\n0.710827 0.639782 0.409838 Tl\n0.669310 0.808426 0.999199 Br\n0.713427 0.181982 0.185120 Br\n0.708269 0.431885 0.500379 Br\n0.558836 0.803526 0.313221 Br\n0.353649 0.275824 0.820771 Br\n0.031768 0.556081 0.579241 Br\n0.308020 0.512607 0.015139 Br\n0.543126 0.326485 0.305010 Br\n0.166624 0.451822 0.922236 Br\n0.291731 0.568115 0.499621 Br\n0.682608 0.993483 0.498303 Br\n0.487393 0.691980 0.484861 Br\n0.666137 0.923006 0.683654 Br\n0.307277 0.066412 0.799460 Br\n0.022385 0.159011 0.514105 Br\n0.235507 0.167960 0.184572 Br\n0.080453 0.037796 0.399758 Br\n0.832040 0.764493 0.315428 Br\n0.764493 0.832040 0.815428 Br\n0.855814 0.047835 0.818739 Br\n0.968232 0.443919 0.420759 Br\n0.692723 0.933588 0.200540 Br\n0.167960 0.235507 0.684572 Br\n0.673515 0.456874 0.194990 Br\n0.081912 0.603419 0.422819 Br\n0.111156 0.411376 0.078452 Br\n0.209814 0.453351 0.702443 Br\n0.888844 0.588624 0.921548 Br\n0.221701 0.937630 0.681675 Br\n0.333863 0.076994 0.316346 Br\n0.076994 0.333863 0.816346 Br\n0.181982 0.713427 0.685120 Br\n0.047835 0.855814 0.318739 Br\n0.803526 0.558836 0.813221 Br\n0.143897 0.694340 0.209247 Br\n0.451822 0.166624 0.422236 Br\n0.396581 0.918088 0.077181 Br\n0.993483 0.682608 0.998303 Br\n0.037796 0.080453 0.899758 Br\n0.840989 0.977615 0.985895 Br\n0.453830 0.505202 0.600404 Br\n0.693143 0.401717 0.682117 Br\n0.933588 0.692723 0.700540 Br\n0.790186 0.546649 0.297557 Br\n0.159011 0.022385 0.014105 Br\n0.806860 0.147594 0.485788 Br\n0.808426 0.669310 0.499199 Br\n0.691980 0.487393 0.984861 Br\n0.598283 0.306857 0.817883 Br\n0.456874 0.673515 0.694990 Br\n0.147594 0.806860 0.985788 Br\n0.977615 0.840989 0.485895 Br\n0.856103 0.305660 0.790753 Br\n0.778299 0.062370 0.318325 Br\n0.694340 0.143897 0.709247 Br\n0.401717 0.693143 0.182117 Br\n0.646351 0.724176 0.179229 Br\n0.305660 0.856103 0.290753 Br\n0.919547 0.962204 0.600242 Br\n0.196474 0.441164 0.186779 Br\n0.556081 0.031768 0.079241 Br\n0.548178 0.833376 0.577764 Br\n0.603419 0.081912 0.922819 Br\n0.286573 0.818018 0.814880 Br\n0.923006 0.666137 0.183654 Br\n0.411376 0.111156 0.578452 Br\n0.724176 0.646351 0.679229 Br\n0.918088 0.396581 0.577181 Br\n0.431885 0.708269 0.000379 Br\n0.006517 0.317392 0.001697 Br\n0.443919 0.968232 0.920759 Br\n0.441164 0.196474 0.686779 Br\n0.306857 0.598283 0.317883 Br\n0.833376 0.548178 0.077764 Br\n0.275824 0.353649 0.320771 Br\n0.505202 0.453830 0.100404 Br\n0.191574 0.330690 0.500801 Br\n0.453351 0.209814 0.202443 Br\n0.066412 0.307277 0.299460 Br\n0.193140 0.852406 0.514212 Br\n0.330690 0.191574 0.000801 Br\n0.317392 0.006517 0.501697 Br\n0.546649 0.790186 0.797557 Br\n0.937630 0.221701 0.181675 Br\n0.062370 0.778299 0.818325 Br\n0.962204 0.919547 0.100242 Br\n0.852406 0.193140 0.014212 Br\n0.588624 0.888844 0.421548 Br\n0.952165 0.144186 0.681261 Br\n0.326485 0.543126 0.805010 Br\n0.568115 0.291731 0.999621 Br\n0.494798 0.546170 0.899596 Br\n0.512607 0.308020 0.515139 Br\n0.144186 0.952165 0.181261 Br\n0.546170 0.494798 0.399596 Br\n0.818018 0.286573 0.314880 Br\n",
"nsites": 160,
"nelements": 2,
"elements": [
"Tl",
"Br"
],
"chemical_system": "Br-Tl",
"density": 6.0646812018361,
"density_atomic": 0.028160037875270147,
"volume": 5681.810539768852,
"volume_molar": 21.385414276337254,
"formula_full": "Tl64 Br96",
"formula_reduced": "Tl2Br3",
"formula_anonymous": "A2B3",
"energy": -477.11844329,
"energy_per_atom": -2.9819902705625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -425.85444329,
"band_gap": 1.2594,
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"is_magnetic": false,
"total_magnetization": 0.0005032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.001000Z",
"spacegroup": 15
},
{
"id": "mp-604909",
"created_at": "2022-09-04T14:42:23.288111Z",
"structure_string": "Ca32 Si16 H16 C8 O88\n1.0\n23.630185 0.000000 0.000000\n0.000000 7.642999 0.000000\n0.000000 3.783294 11.024577\nCa Si H C O\n32 16 16 8 88\ndirect\n0.693601 0.402955 0.940349 Ca\n0.192395 0.094996 0.556425 Ca\n0.544156 0.938458 0.377241 Ca\n0.806399 0.402955 0.440349 Ca\n0.456671 0.566202 0.625451 Ca\n0.954595 0.188755 0.374538 Ca\n0.191476 0.776521 0.193415 Ca\n0.454418 0.310444 0.127643 Ca\n0.808524 0.223479 0.806585 Ca\n0.455844 0.061542 0.622759 Ca\n0.545582 0.689556 0.872357 Ca\n0.190053 0.277996 0.195860 Ca\n0.043329 0.566202 0.125451 Ca\n0.454595 0.811245 0.125462 Ca\n0.955844 0.938458 0.877241 Ca\n0.809947 0.722004 0.804140 Ca\n0.954418 0.689556 0.372357 Ca\n0.307605 0.094996 0.056425 Ca\n0.543329 0.433798 0.374549 Ca\n0.193601 0.597045 0.559651 Ca\n0.044156 0.061542 0.122759 Ca\n0.309947 0.277996 0.695860 Ca\n0.045582 0.310444 0.627643 Ca\n0.045405 0.811245 0.625462 Ca\n0.692395 0.905004 0.943575 Ca\n0.691476 0.223479 0.306585 Ca\n0.545405 0.188755 0.874538 Ca\n0.956671 0.433798 0.874549 Ca\n0.690053 0.722004 0.304140 Ca\n0.306399 0.597045 0.059651 Ca\n0.807605 0.905004 0.443575 Ca\n0.308524 0.776521 0.693415 Ca\n0.913677 0.101861 0.125799 Si\n0.586102 0.524237 0.623710 Si\n0.086323 0.898139 0.874201 Si\n0.217656 0.393105 0.878439 Si\n0.217874 0.981571 0.872075 Si\n0.782344 0.606895 0.121561 Si\n0.282126 0.981571 0.372075 Si\n0.782126 0.018429 0.127925 Si\n0.413898 0.475763 0.376290 Si\n0.586323 0.101861 0.625799 Si\n0.717656 0.606895 0.621561 Si\n0.717874 0.018429 0.627925 Si\n0.282344 0.393105 0.378439 Si\n0.913898 0.524237 0.123710 Si\n0.413677 0.898139 0.374201 Si\n0.086102 0.475763 0.876290 Si\n0.853482 0.889901 0.963083 H\n0.652327 0.400181 0.453745 H\n0.646518 0.889901 0.463083 H\n0.152327 0.599819 0.046255 H\n0.847673 0.400181 0.953745 H\n0.647564 0.735384 0.786470 H\n0.147564 0.264616 0.713530 H\n0.347673 0.599819 0.546255 H\n0.352436 0.264616 0.213530 H\n0.353482 0.110099 0.536917 H\n0.652571 0.225732 0.794146 H\n0.152571 0.774268 0.705854 H\n0.852436 0.735384 0.286470 H\n0.146518 0.110099 0.036917 H\n0.347429 0.774268 0.205854 H\n0.847429 0.225732 0.294146 H\n0.080996 0.686387 0.376696 C\n0.578886 0.812892 0.123764 C\n0.421114 0.187108 0.876236 C\n0.580996 0.313613 0.123304 C\n0.921114 0.812892 0.623764 C\n0.919004 0.313613 0.623304 C\n0.078886 0.187108 0.376236 C\n0.419004 0.686387 0.876696 C\n0.050887 0.239157 0.274242 O\n0.355930 0.309951 0.125145 O\n0.133183 0.184591 0.378364 O\n0.949113 0.760843 0.725758 O\n0.352257 0.375858 0.375935 O\n0.758331 0.463997 0.246678 O\n0.757659 0.026185 0.256113 O\n0.759598 0.160777 0.001081 O\n0.647974 0.999663 0.630954 O\n0.143296 0.064255 0.125297 O\n0.048863 0.374962 0.996461 O\n0.741669 0.463997 0.746678 O\n0.396532 0.688182 0.372539 O\n0.451137 0.374962 0.496461 O\n0.240402 0.839223 0.998919 O\n0.364685 0.685698 0.879077 O\n0.144070 0.309951 0.625145 O\n0.642599 0.181767 0.880200 O\n0.742341 0.026185 0.756113 O\n0.852026 0.999663 0.130954 O\n0.856704 0.935745 0.874703 O\n0.759581 0.600398 0.991757 O\n0.896532 0.311818 0.127461 O\n0.547918 0.507841 0.743402 O\n0.366817 0.184591 0.878364 O\n0.242341 0.973815 0.743887 O\n0.949063 0.364696 0.522842 O\n0.952969 0.001162 0.243754 O\n0.449602 0.880239 0.495907 O\n0.550398 0.119761 0.504093 O\n0.741802 0.812606 0.624585 O\n0.553022 0.261916 0.225561 O\n0.047031 0.998838 0.756246 O\n0.449113 0.239157 0.774242 O\n0.357401 0.818233 0.119800 O\n0.047918 0.492159 0.756598 O\n0.950785 0.863065 0.522789 O\n0.857401 0.181767 0.380200 O\n0.952082 0.507841 0.243402 O\n0.740419 0.600398 0.491757 O\n0.449063 0.635304 0.977158 O\n0.356704 0.064255 0.625297 O\n0.858517 0.443690 0.868213 O\n0.446978 0.738084 0.774439 O\n0.949602 0.119761 0.004093 O\n0.643296 0.935745 0.374703 O\n0.550887 0.760843 0.225758 O\n0.241669 0.536003 0.753322 O\n0.050937 0.635304 0.477158 O\n0.450785 0.136935 0.977211 O\n0.049215 0.136935 0.477211 O\n0.852257 0.624142 0.124065 O\n0.855930 0.690049 0.374855 O\n0.740402 0.160777 0.501081 O\n0.547031 0.001162 0.743754 O\n0.641483 0.443690 0.368213 O\n0.603468 0.311818 0.627461 O\n0.866817 0.815409 0.621636 O\n0.258198 0.187394 0.375415 O\n0.147974 0.000337 0.869046 O\n0.259598 0.839223 0.498919 O\n0.241802 0.187394 0.875415 O\n0.142599 0.818233 0.619800 O\n0.549215 0.863065 0.022789 O\n0.452082 0.492159 0.256598 O\n0.647743 0.624142 0.624065 O\n0.259581 0.399602 0.508243 O\n0.258331 0.536003 0.253322 O\n0.548863 0.625038 0.503539 O\n0.141483 0.556310 0.131787 O\n0.946978 0.261916 0.725561 O\n0.452969 0.998838 0.256246 O\n0.050398 0.880239 0.995907 O\n0.240419 0.399602 0.008243 O\n0.103468 0.688182 0.872539 O\n0.053022 0.738084 0.274439 O\n0.758198 0.812606 0.124585 O\n0.644070 0.690049 0.874855 O\n0.352026 0.000337 0.369046 O\n0.135315 0.685698 0.379077 O\n0.147743 0.375858 0.875935 O\n0.635315 0.314302 0.120923 O\n0.358517 0.556310 0.631787 O\n0.951137 0.625038 0.003539 O\n0.633183 0.815409 0.121636 O\n0.550937 0.364696 0.022842 O\n0.257659 0.973815 0.243887 O\n0.864685 0.314302 0.620923 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Ca",
"Si",
"H",
"C",
"O"
],
"chemical_system": "C-Ca-H-O-Si",
"density": 2.7121266021870554,
"density_atomic": 0.08035763065232751,
"volume": 1991.0990244629081,
"volume_molar": 7.494174120258948,
"formula_full": "Ca32 Si16 H16 C8 O88",
"formula_reduced": "Ca4Si2H2CO11",
"formula_anonymous": "AB2C2D4E11",
"energy": -1184.7718427,
"energy_per_atom": -7.404824016875,
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"energy_uncorrected": -1124.3158427,
"band_gap": 4.6256,
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"is_magnetic": false,
"total_magnetization": 0.0013466,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.644000Z",
"spacegroup": 14
}
]
}