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{
"id": "mp-532289",
"created_at": "2022-09-04T14:47:03.068102Z",
"structure_string": "Ta32 Cu16 O96\n1.0\n7.588694 0.000000 0.000000\n0.000000 7.586088 0.000000\n0.000000 0.000000 30.398351\nCu O Ta\n16 96 32\ndirect\n0.000000 0.500000 0.000319 Cu\n0.000000 0.000000 0.125273 Cu\n0.000000 0.500000 0.249700 Cu\n0.000000 0.500000 0.375388 Cu\n0.000000 0.000000 0.374776 Cu\n0.000000 0.000000 0.625603 Cu\n0.000000 0.500000 0.624590 Cu\n0.000000 0.500000 0.875993 Cu\n0.000000 0.000000 0.874988 Cu\n0.500000 0.000000 0.248817 Cu\n0.500000 0.000000 0.750325 Cu\n0.500000 0.000000 0.124882 Cu\n0.500000 0.000000 0.625212 Cu\n0.500000 0.500000 0.499926 Cu\n0.500000 0.000000 0.376284 Cu\n0.500000 0.000000 0.873629 Cu\n0.000000 0.688762 0.046008 O\n0.000000 0.307459 0.294820 O\n0.000000 0.691150 0.205607 O\n0.000000 0.692541 0.294820 O\n0.000000 0.296427 0.449594 O\n0.000000 0.295431 0.550014 O\n0.000000 0.703573 0.449594 O\n0.000000 0.704569 0.550014 O\n0.000000 0.286155 0.796762 O\n0.000000 0.714166 0.701742 O\n0.000000 0.713845 0.796762 O\n0.000000 0.687870 0.954025 O\n0.178498 0.000000 0.077261 O\n0.178328 0.000000 0.174119 O\n0.181511 0.000000 0.327980 O\n0.186077 0.000000 0.421343 O\n0.185940 0.000000 0.578113 O\n0.188778 0.000000 0.670185 O\n0.187290 0.000000 0.829791 O\n0.180180 0.000000 0.922138 O\n0.202955 0.700918 0.125356 O\n0.202955 0.299082 0.125356 O\n0.189224 0.683317 0.374572 O\n0.189224 0.316683 0.374572 O\n0.191274 0.319211 0.624588 O\n0.191274 0.680789 0.624588 O\n0.185246 0.314408 0.874909 O\n0.185246 0.685592 0.874909 O\n0.296162 0.195092 0.999843 O\n0.312295 0.182304 0.250906 O\n0.296162 0.804908 0.999843 O\n0.293546 0.193448 0.499800 O\n0.312295 0.817696 0.250906 O\n0.311283 0.181286 0.749936 O\n0.293546 0.806552 0.499800 O\n0.311283 0.818714 0.749936 O\n0.309075 0.500000 0.053417 O\n0.306737 0.500000 0.199188 O\n0.305939 0.500000 0.301444 O\n0.321091 0.500000 0.451702 O\n0.321153 0.500000 0.547484 O\n0.304464 0.500000 0.801586 O\n0.303837 0.500000 0.698562 O\n0.309054 0.500000 0.946711 O\n0.500000 0.184921 0.078660 O\n0.500000 0.184351 0.172119 O\n0.500000 0.188526 0.330275 O\n0.500000 0.188648 0.579401 O\n0.500000 0.815079 0.078660 O\n0.500000 0.189117 0.420533 O\n0.500000 0.811474 0.330275 O\n0.500000 0.188764 0.670541 O\n0.500000 0.188914 0.828935 O\n0.500000 0.810883 0.420533 O\n0.500000 0.811352 0.579401 O\n0.500000 0.187389 0.919970 O\n0.500000 0.815649 0.172119 O\n0.500000 0.811086 0.828935 O\n0.500000 0.812611 0.919970 O\n0.500000 0.811236 0.670541 O\n0.690925 0.500000 0.053417 O\n0.693263 0.500000 0.199188 O\n0.694061 0.500000 0.301444 O\n0.678909 0.500000 0.451702 O\n0.678847 0.500000 0.547484 O\n0.696163 0.500000 0.698562 O\n0.695536 0.500000 0.801586 O\n0.690946 0.500000 0.946711 O\n0.703838 0.195092 0.999843 O\n0.703838 0.804908 0.999843 O\n0.687705 0.182304 0.250906 O\n0.706454 0.193448 0.499800 O\n0.687705 0.817696 0.250906 O\n0.706454 0.806552 0.499800 O\n0.688717 0.181286 0.749936 O\n0.688717 0.818714 0.749936 O\n0.797045 0.299082 0.125356 O\n0.797045 0.700918 0.125356 O\n0.810776 0.316683 0.374572 O\n0.808726 0.319211 0.624588 O\n0.810776 0.683317 0.374572 O\n0.808726 0.680789 0.624588 O\n0.814754 0.314408 0.874909 O\n0.814754 0.685592 0.874909 O\n0.821502 0.000000 0.077261 O\n0.818489 0.000000 0.327980 O\n0.814060 0.000000 0.578113 O\n0.821672 0.000000 0.174119 O\n0.813923 0.000000 0.421343 O\n0.811222 0.000000 0.670185 O\n0.812710 0.000000 0.829791 O\n0.819820 0.000000 0.922138 O\n0.000000 0.311238 0.046008 O\n0.000000 0.308850 0.205607 O\n0.000000 0.285834 0.701742 O\n0.000000 0.312130 0.954025 O\n0.248333 0.742861 0.185335 Ta\n0.247741 0.750574 0.439255 Ta\n0.248152 0.744883 0.688626 Ta\n0.255194 0.748526 0.939694 Ta\n0.252242 0.746788 0.061641 Ta\n0.248333 0.257139 0.185335 Ta\n0.252949 0.746668 0.311465 Ta\n0.247741 0.249426 0.439255 Ta\n0.247765 0.750342 0.561490 Ta\n0.245664 0.743504 0.812393 Ta\n0.248152 0.255117 0.688626 Ta\n0.255194 0.251474 0.939694 Ta\n0.252242 0.253212 0.061641 Ta\n0.252949 0.253331 0.311465 Ta\n0.247765 0.249658 0.561490 Ta\n0.245664 0.256496 0.812393 Ta\n0.751667 0.742861 0.185335 Ta\n0.752259 0.750574 0.439255 Ta\n0.751848 0.744883 0.688626 Ta\n0.744806 0.748526 0.939694 Ta\n0.751667 0.257139 0.185335 Ta\n0.747758 0.746788 0.061641 Ta\n0.747051 0.746668 0.311465 Ta\n0.752235 0.750342 0.561490 Ta\n0.754336 0.743504 0.812393 Ta\n0.752259 0.249426 0.439255 Ta\n0.751848 0.255117 0.688626 Ta\n0.744806 0.251474 0.939694 Ta\n0.747758 0.253212 0.061641 Ta\n0.747051 0.253331 0.311465 Ta\n0.752235 0.249658 0.561490 Ta\n0.754336 0.256496 0.812393 Ta\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Cu",
"O",
"Ta"
],
"chemical_system": "Cu-O-Ta",
"density": 7.91656802768695,
"density_atomic": 0.08228630277805056,
"volume": 1749.9874844104825,
"volume_molar": 7.318521499554328,
"formula_full": "Ta32 Cu16 O96",
"formula_reduced": "Ta2CuO6",
"formula_anonymous": "AB2C6",
"energy": -1319.20224481,
"energy_per_atom": -9.161126700069444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1253.25024481,
"band_gap": 0.3456999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.7119213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.498000Z",
"spacegroup": 25
},
{
"id": "mp-1076134",
"created_at": "2022-09-04T14:42:17.254897Z",
"structure_string": "Sr12 Ca20 Ti12 Mn20 O80\n1.0\n-0.020394 -0.006026 11.052928\n11.300150 -0.001772 -0.020792\n-5.642310 15.568873 -5.524402\nSr Ca Ti Mn O\n12 20 12 20 80\ndirect\n0.305403 0.560837 0.613416 Sr\n0.809339 0.061472 0.609294 Sr\n0.812669 0.563220 0.612872 Sr\n0.191119 0.433798 0.384841 Sr\n0.195230 0.439086 0.890990 Sr\n0.696253 0.932777 0.383658 Sr\n0.061177 0.298954 0.610838 Sr\n0.058042 0.801912 0.613650 Sr\n0.557995 0.299134 0.612972 Sr\n0.442722 0.198509 0.886175 Sr\n0.946677 0.201308 0.385832 Sr\n0.949310 0.203819 0.890849 Sr\n0.302021 0.069385 0.112113 Ca\n0.301416 0.065870 0.607487 Ca\n0.301366 0.564877 0.114674 Ca\n0.802786 0.067237 0.107745 Ca\n0.805638 0.567933 0.112417 Ca\n0.188331 0.933473 0.386875 Ca\n0.196195 0.935087 0.893725 Ca\n0.699994 0.433542 0.388162 Ca\n0.696010 0.438358 0.891245 Ca\n0.691614 0.932953 0.888468 Ca\n0.056760 0.292856 0.109938 Ca\n0.049787 0.797168 0.112770 Ca\n0.550591 0.291893 0.110426 Ca\n0.557918 0.793689 0.109998 Ca\n0.557493 0.796073 0.610470 Ca\n0.444568 0.205664 0.387739 Ca\n0.444965 0.704547 0.387388 Ca\n0.444167 0.706676 0.891079 Ca\n0.940764 0.703004 0.387223 Ca\n0.944543 0.706560 0.894100 Ca\n0.002855 0.999541 0.999189 Ti\n0.004397 0.500318 0.004038 Ti\n0.503924 0.999373 0.002117 Ti\n0.499587 0.998029 0.497708 Ti\n0.504013 0.502598 0.002650 Ti\n0.502879 0.500255 0.496747 Ti\n0.255992 0.753070 0.007927 Ti\n0.253771 0.751232 0.498829 Ti\n0.749778 0.252351 0.999587 Ti\n0.751913 0.250824 0.497067 Ti\n0.754424 0.749506 0.000308 Ti\n0.753391 0.747051 0.496322 Ti\n0.004701 0.995930 0.496431 Mn\n0.001431 0.500407 0.496840 Mn\n0.257746 0.249634 0.003167 Mn\n0.253934 0.246939 0.498393 Mn\n0.109618 0.092078 0.246821 Mn\n0.114365 0.092885 0.755260 Mn\n0.108789 0.596963 0.248728 Mn\n0.113760 0.604679 0.757108 Mn\n0.602630 0.097044 0.246676 Mn\n0.606440 0.093950 0.748365 Mn\n0.607035 0.590002 0.247319 Mn\n0.612574 0.603576 0.753096 Mn\n0.358867 0.403959 0.248370 Mn\n0.368759 0.407331 0.753307 Mn\n0.357025 0.904966 0.250588 Mn\n0.367535 0.902713 0.750490 Mn\n0.851256 0.403091 0.244247 Mn\n0.859699 0.410143 0.753823 Mn\n0.858974 0.903815 0.244656 Mn\n0.856747 0.900280 0.751048 Mn\n0.126730 0.114325 0.489508 O\n0.124863 0.113023 0.990780 O\n0.122644 0.625669 0.488315 O\n0.126260 0.626632 0.989630 O\n0.622422 0.121934 0.485065 O\n0.629078 0.120327 0.988080 O\n0.623042 0.615952 0.482919 O\n0.627306 0.621357 0.985495 O\n0.135873 0.389189 0.019765 O\n0.126054 0.381908 0.504280 O\n0.142856 0.880633 0.017427 O\n0.137796 0.881424 0.509432 O\n0.641389 0.381071 0.017514 O\n0.634830 0.377936 0.507985 O\n0.642905 0.879606 0.017108 O\n0.633125 0.870268 0.507676 O\n0.374932 0.106434 0.483172 O\n0.376927 0.106835 0.986192 O\n0.376895 0.619807 0.485031 O\n0.380484 0.620985 0.989029 O\n0.877002 0.116004 0.489981 O\n0.875413 0.115675 0.991093 O\n0.872910 0.616538 0.486884 O\n0.874589 0.616718 0.985840 O\n0.392306 0.391165 0.017195 O\n0.385140 0.381302 0.506267 O\n0.391464 0.882450 0.015209 O\n0.388640 0.881846 0.513794 O\n0.888407 0.387762 0.017926 O\n0.881067 0.380290 0.505834 O\n0.893528 0.885101 0.017907 O\n0.884939 0.875706 0.506813 O\n0.084011 0.092717 0.131335 O\n0.084103 0.083034 0.640418 O\n0.078650 0.602856 0.127810 O\n0.074960 0.591708 0.641726 O\n0.583422 0.095925 0.125139 O\n0.580497 0.084886 0.624424 O\n0.588705 0.597130 0.127028 O\n0.574872 0.591333 0.624929 O\n0.450565 0.405181 0.370538 O\n0.458544 0.411320 0.876952 O\n0.450168 0.901852 0.371553 O\n0.463314 0.906353 0.875320 O\n0.933095 0.412237 0.357562 O\n0.952409 0.413889 0.876882 O\n0.948412 0.897688 0.362890 O\n0.954065 0.905564 0.876224 O\n0.334160 0.280918 0.127047 O\n0.324137 0.288437 0.628112 O\n0.334196 0.780283 0.128113 O\n0.329045 0.786971 0.625300 O\n0.828696 0.286984 0.128648 O\n0.823459 0.296693 0.627254 O\n0.834622 0.777365 0.125281 O\n0.822713 0.790312 0.625775 O\n0.191861 0.197868 0.365008 O\n0.193313 0.208821 0.873206 O\n0.204547 0.715564 0.372532 O\n0.204983 0.715822 0.874307 O\n0.696163 0.213059 0.371355 O\n0.700137 0.219272 0.875724 O\n0.703292 0.705574 0.369850 O\n0.711586 0.724276 0.876590 O\n0.414304 0.079219 0.248540 O\n0.417011 0.074216 0.742103 O\n0.419673 0.578282 0.248753 O\n0.430218 0.583260 0.759169 O\n0.925676 0.072128 0.239186 O\n0.934584 0.069737 0.751452 O\n0.919749 0.568435 0.248220 O\n0.936508 0.585907 0.761543 O\n0.168066 0.421138 0.240504 O\n0.184566 0.443318 0.752874 O\n0.168314 0.923291 0.248381 O\n0.186292 0.934762 0.761779 O\n0.669682 0.413110 0.246018 O\n0.676016 0.432306 0.758632 O\n0.671613 0.925510 0.240242 O\n0.669537 0.921410 0.751974 O\n",
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"elements": [
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"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.105207280876245,
"density_atomic": 0.07407201432877786,
"volume": 1944.054057458706,
"volume_molar": 8.130116096573232,
"formula_full": "Sr12 Ca20 Ti12 Mn20 O80",
"formula_reduced": "Sr3Ca5Ti3Mn5O20",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1160.42559813,
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"updated_at": "2021-11-28T01:35:44.742000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:39:23.916680Z",
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"updated_at": "2021-11-28T01:34:28.675000Z",
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{
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{
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"created_at": "2022-09-04T14:39:43.871013Z",
"structure_string": "Ca32 Ti12 Mn20 O80\n1.0\n11.194283 -0.078617 -0.184843\n-0.106328 15.446599 -0.001056\n-0.179291 0.008617 11.332815\nCa Ti Mn O\n32 12 20 80\ndirect\n0.975002 0.124021 0.538463 Ca\n0.974974 0.121934 0.034031 Ca\n0.978983 0.620517 0.539958 Ca\n0.978845 0.621716 0.016280 Ca\n0.545470 0.123427 0.479937 Ca\n0.541936 0.122443 0.982148 Ca\n0.545942 0.626040 0.477508 Ca\n0.552605 0.621318 0.977458 Ca\n0.527732 0.374189 0.986408 Ca\n0.511491 0.371107 0.486843 Ca\n0.527589 0.867101 0.978096 Ca\n0.518901 0.872560 0.477075 Ca\n0.954758 0.382793 0.015443 Ca\n0.954423 0.387468 0.516124 Ca\n0.954774 0.879802 0.011822 Ca\n0.954081 0.879243 0.512964 Ca\n0.242375 0.388787 0.265643 Ca\n0.244680 0.394401 0.714827 Ca\n0.244672 0.887099 0.268124 Ca\n0.241073 0.891406 0.746629 Ca\n0.739753 0.378327 0.259197 Ca\n0.749831 0.376738 0.767034 Ca\n0.734682 0.863077 0.246057 Ca\n0.730457 0.859079 0.747489 Ca\n0.227284 0.120492 0.221685 Ca\n0.228434 0.120032 0.732456 Ca\n0.232283 0.621986 0.217814 Ca\n0.219803 0.615355 0.736956 Ca\n0.758530 0.124210 0.255372 Ca\n0.753440 0.125437 0.753524 Ca\n0.774976 0.617591 0.254191 Ca\n0.768191 0.614532 0.752249 Ca\n0.988143 0.996500 0.273828 Ti\n0.981138 0.996234 0.769642 Ti\n0.001521 0.500580 0.271817 Ti\n0.245639 0.973523 0.018806 Ti\n0.235100 0.984837 0.514046 Ti\n0.246570 0.469506 0.014663 Ti\n0.264158 0.246112 0.941821 Ti\n0.262754 0.232903 0.446916 Ti\n0.265121 0.743260 0.943184 Ti\n0.994006 0.254383 0.283707 Ti\n0.994671 0.255573 0.784114 Ti\n0.005340 0.752370 0.279264 Ti\n0.993982 0.495513 0.761888 Mn\n0.500837 0.991548 0.225184 Mn\n0.496739 0.993171 0.726213 Mn\n0.500826 0.500256 0.233366 Mn\n0.494443 0.490511 0.725932 Mn\n0.228099 0.526306 0.505230 Mn\n0.742182 0.999765 0.993968 Mn\n0.743012 0.999758 0.496166 Mn\n0.750837 0.500635 0.003168 Mn\n0.740928 0.501059 0.502245 Mn\n0.274946 0.735071 0.446373 Mn\n0.744674 0.247977 0.009779 Mn\n0.744604 0.250785 0.507023 Mn\n0.753495 0.747895 0.999533 Mn\n0.752073 0.749447 0.500222 Mn\n0.993572 0.755736 0.773431 Mn\n0.499662 0.252808 0.251458 Mn\n0.500170 0.253691 0.752078 Mn\n0.507531 0.742479 0.245807 Mn\n0.493242 0.746438 0.746050 Mn\n0.567141 0.250530 0.090184 O\n0.569186 0.250868 0.591794 O\n0.599330 0.755760 0.092690 O\n0.555615 0.753609 0.582682 O\n0.385764 0.179400 0.367272 O\n0.384469 0.185713 0.872253 O\n0.397505 0.663201 0.341314 O\n0.391585 0.684880 0.882924 O\n0.921555 0.238466 0.419630 O\n0.919708 0.237394 0.919214 O\n0.934738 0.737434 0.417636 O\n0.908361 0.743974 0.927145 O\n0.172549 0.250294 0.306389 O\n0.175608 0.258367 0.801915 O\n0.175633 0.752904 0.286550 O\n0.184004 0.755851 0.803323 O\n0.654230 0.231953 0.345072 O\n0.654675 0.234681 0.845907 O\n0.664605 0.727244 0.347129 O\n0.650677 0.723830 0.838379 O\n0.876902 0.269361 0.165580 O\n0.880578 0.266995 0.662862 O\n0.887460 0.781543 0.167931 O\n0.859114 0.777376 0.644277 O\n0.357368 0.527256 0.109962 O\n0.347753 0.518253 0.643939 O\n0.355526 0.030155 0.115483 O\n0.350540 0.031412 0.617797 O\n0.871729 0.478004 0.163818 O\n0.840864 0.477927 0.647152 O\n0.866340 0.975164 0.169772 O\n0.858651 0.975558 0.667520 O\n0.198765 0.016931 0.361689 O\n0.224592 0.010098 0.868994 O\n0.171453 0.511887 0.337317 O\n0.211924 0.500721 0.865755 O\n0.627833 0.030433 0.341107 O\n0.624692 0.032962 0.841895 O\n0.645859 0.522203 0.348013 O\n0.625038 0.515639 0.838000 O\n0.904431 0.016019 0.410376 O\n0.899255 0.015651 0.908792 O\n0.913905 0.518020 0.401236 O\n0.894763 0.510335 0.902907 O\n0.113466 0.467870 0.102112 O\n0.094509 0.478223 0.620167 O\n0.112734 0.976017 0.108894 O\n0.106251 0.976534 0.612225 O\n0.604156 0.490929 0.091818 O\n0.578144 0.495708 0.584320 O\n0.598962 0.982450 0.081852 O\n0.596898 0.984674 0.583264 O\n0.019955 0.375649 0.306071 O\n0.010545 0.374910 0.808788 O\n0.031838 0.883508 0.316598 O\n0.034335 0.888716 0.815491 O\n0.448336 0.379125 0.290771 O\n0.441653 0.376405 0.794621 O\n0.453633 0.868322 0.280409 O\n0.444382 0.872835 0.787440 O\n0.010460 0.123411 0.238678 O\n0.014822 0.122056 0.745771 O\n0.004814 0.626930 0.227159 O\n0.999736 0.620944 0.745002 O\n0.178391 0.179357 0.035434 O\n0.178401 0.165533 0.544316 O\n0.178669 0.672400 0.028946 O\n0.183638 0.653680 0.545463 O\n0.755674 0.120341 0.047041 O\n0.755828 0.122091 0.544644 O\n0.762292 0.625287 0.044492 O\n0.756437 0.627125 0.542383 O\n0.297490 0.338043 0.510607 O\n0.299410 0.352292 0.021354 O\n0.285897 0.871925 0.496591 O\n0.295048 0.856318 0.014105 O\n0.745267 0.377886 0.464694 O\n0.746153 0.376138 0.975413 O\n0.747094 0.874184 0.455039 O\n0.745370 0.874539 0.957200 O\n",
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"elements": [
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"updated_at": "2021-11-28T01:34:30.571000Z",
"spacegroup": 1
},
{
"id": "mp-32895",
"created_at": "2022-09-04T14:47:24.196245Z",
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{
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{
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{
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"created_at": "2022-09-04T14:48:08.860668Z",
"structure_string": "Sr20 Ca12 Fe16 Co16 O80\n1.0\n-0.008749 -0.008061 10.797821\n11.247176 0.006548 -0.008561\n-5.610154 15.828867 -5.405059\nSr Ca Fe Co O\n20 12 16 16 80\ndirect\n0.305926 0.061148 0.609036 Sr\n0.310001 0.562025 0.609272 Sr\n0.808011 0.068428 0.610018 Sr\n0.808856 0.562537 0.610144 Sr\n0.199117 0.434423 0.386328 Sr\n0.198149 0.440028 0.894118 Sr\n0.697426 0.435941 0.388297 Sr\n0.694784 0.937817 0.386485 Sr\n0.700747 0.935796 0.894082 Sr\n0.055843 0.295992 0.610686 Sr\n0.058344 0.797321 0.610353 Sr\n0.559612 0.298998 0.610631 Sr\n0.558193 0.792839 0.610255 Sr\n0.448754 0.203636 0.387101 Sr\n0.451247 0.208021 0.893154 Sr\n0.445788 0.699790 0.386061 Sr\n0.446772 0.706686 0.894078 Sr\n0.942269 0.202597 0.386766 Sr\n0.951147 0.205459 0.893648 Sr\n0.946076 0.702959 0.385962 Sr\n0.303650 0.066721 0.105712 Ca\n0.299128 0.570787 0.105754 Ca\n0.805239 0.065328 0.106058 Ca\n0.802460 0.569026 0.105309 Ca\n0.194330 0.927893 0.389526 Ca\n0.198696 0.933190 0.896198 Ca\n0.699241 0.433557 0.895800 Ca\n0.057380 0.286242 0.107330 Ca\n0.051794 0.788217 0.106243 Ca\n0.553341 0.288360 0.106195 Ca\n0.548611 0.790399 0.106530 Ca\n0.949686 0.710732 0.896658 Ca\n0.104301 0.085564 0.247318 Fe\n0.111372 0.090819 0.754633 Fe\n0.102072 0.588679 0.242199 Fe\n0.106640 0.596137 0.753098 Fe\n0.601267 0.085983 0.241537 Fe\n0.608692 0.093705 0.750645 Fe\n0.603457 0.587934 0.243803 Fe\n0.612604 0.591404 0.755767 Fe\n0.353318 0.405862 0.242052 Fe\n0.360250 0.409522 0.751329 Fe\n0.350691 0.907652 0.247411 Fe\n0.358106 0.909892 0.755080 Fe\n0.853944 0.407572 0.244316 Fe\n0.858002 0.415437 0.758073 Fe\n0.853757 0.905646 0.242648 Fe\n0.861838 0.907215 0.751775 Fe\n0.011464 0.000864 0.006076 Co\n0.002365 0.998477 0.496300 Co\n0.006874 0.502141 0.004045 Co\n0.005021 0.499489 0.498702 Co\n0.508320 0.001757 0.005757 Co\n0.505202 0.999447 0.498614 Co\n0.509492 0.505005 0.007560 Co\n0.505338 0.498915 0.498372 Co\n0.260951 0.251397 0.005650 Co\n0.253393 0.248578 0.496475 Co\n0.256954 0.754375 0.006341 Co\n0.254516 0.748052 0.499031 Co\n0.760692 0.257089 0.009562 Co\n0.753401 0.251733 0.498916 Co\n0.756775 0.750951 0.002949 Co\n0.753893 0.749645 0.499471 Co\n0.118171 0.110069 0.488554 O\n0.130160 0.115584 0.991714 O\n0.131041 0.627322 0.491861 O\n0.122470 0.630623 0.991211 O\n0.623091 0.125457 0.490522 O\n0.637048 0.134207 0.996613 O\n0.622674 0.620163 0.491036 O\n0.623452 0.616324 0.993337 O\n0.137422 0.383515 0.018594 O\n0.134898 0.369544 0.504472 O\n0.132186 0.883490 0.013655 O\n0.130869 0.876091 0.504189 O\n0.641238 0.384820 0.019178 O\n0.633450 0.377217 0.506980 O\n0.637293 0.883806 0.016415 O\n0.627235 0.881044 0.505516 O\n0.367907 0.113643 0.488815 O\n0.379251 0.117601 0.993381 O\n0.374917 0.617484 0.489780 O\n0.374009 0.623747 0.995582 O\n0.871599 0.122526 0.490812 O\n0.886004 0.115232 0.995858 O\n0.876525 0.622488 0.490820 O\n0.873238 0.613268 0.989410 O\n0.392934 0.390737 0.015583 O\n0.385737 0.379362 0.506571 O\n0.384103 0.883900 0.019040 O\n0.373377 0.870715 0.503710 O\n0.881596 0.376224 0.014555 O\n0.882132 0.377399 0.507097 O\n0.890008 0.883483 0.016583 O\n0.885013 0.886793 0.504483 O\n0.095185 0.103720 0.142580 O\n0.085929 0.093683 0.644801 O\n0.086684 0.604686 0.137197 O\n0.081397 0.594448 0.642570 O\n0.591508 0.104279 0.137992 O\n0.578721 0.092865 0.639010 O\n0.592232 0.608158 0.140642 O\n0.588481 0.594945 0.646851 O\n0.435937 0.404641 0.351559 O\n0.449388 0.406166 0.860051 O\n0.437572 0.909155 0.358269 O\n0.447493 0.907768 0.864017 O\n0.939105 0.408340 0.354463 O\n0.944427 0.405378 0.865633 O\n0.941675 0.906500 0.353267 O\n0.948297 0.895752 0.860096 O\n0.342513 0.282784 0.139449 O\n0.330620 0.296424 0.640241 O\n0.338037 0.786102 0.144390 O\n0.331931 0.798483 0.644592 O\n0.845126 0.283398 0.141096 O\n0.835625 0.304081 0.649350 O\n0.840819 0.784031 0.138894 O\n0.832819 0.798294 0.641030 O\n0.188276 0.199562 0.357403 O\n0.194908 0.209502 0.861611 O\n0.185234 0.704151 0.351440 O\n0.193966 0.715389 0.858839 O\n0.685049 0.197221 0.350010 O\n0.691792 0.213864 0.857481 O\n0.686668 0.698518 0.354017 O\n0.700112 0.707749 0.863458 O\n0.420513 0.059913 0.239262 O\n0.431693 0.063683 0.752163 O\n0.421120 0.561446 0.237784 O\n0.432595 0.566392 0.752025 O\n0.921420 0.062312 0.239335 O\n0.932256 0.064517 0.752392 O\n0.921596 0.562231 0.238597 O\n0.930688 0.573866 0.760617 O\n0.171833 0.429910 0.238814 O\n0.182980 0.440803 0.753049 O\n0.169555 0.926178 0.246885 O\n0.181820 0.935067 0.760133 O\n0.672445 0.428337 0.239551 O\n0.679861 0.434188 0.760119 O\n0.672393 0.927868 0.238936 O\n0.685075 0.939539 0.752824 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.621400841799303,
"density_atomic": 0.07491252395450353,
"volume": 1922.2420017172994,
"volume_molar": 8.038897159115097,
"formula_full": "Sr20 Ca12 Fe16 Co16 O80",
"formula_reduced": "Sr5Ca3Fe4(CoO5)4",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1025.98852889,
"energy_per_atom": -7.1249203395138885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -908.72452889,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 129.9412232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.926000Z",
"spacegroup": 1
},
{
"id": "mp-1076862",
"created_at": "2022-09-04T14:40:18.420037Z",
"structure_string": "Sr8 Ca24 Mn20 Fe12 O80\n1.0\n0.000726 0.007292 10.957552\n11.143331 0.003800 0.000732\n-5.567095 15.555059 -5.469092\nSr Ca Mn Fe O\n8 24 20 12 80\ndirect\n0.309271 0.560468 0.610258 Sr\n0.808274 0.058836 0.610719 Sr\n0.199742 0.441576 0.892577 Sr\n0.059232 0.298901 0.609357 Sr\n0.058290 0.801681 0.610532 Sr\n0.559364 0.300931 0.610712 Sr\n0.448884 0.199572 0.890447 Sr\n0.946422 0.198281 0.385313 Sr\n0.304694 0.064529 0.108121 Ca\n0.306043 0.059479 0.604091 Ca\n0.306856 0.565961 0.109516 Ca\n0.805267 0.062039 0.105465 Ca\n0.806571 0.563044 0.107659 Ca\n0.807172 0.561356 0.606186 Ca\n0.199132 0.436546 0.390584 Ca\n0.198500 0.935029 0.390912 Ca\n0.200264 0.937877 0.896393 Ca\n0.695099 0.436335 0.391238 Ca\n0.701034 0.438041 0.895615 Ca\n0.698095 0.935260 0.391067 Ca\n0.700665 0.938248 0.893538 Ca\n0.057839 0.295376 0.109299 Ca\n0.056323 0.793337 0.107271 Ca\n0.555874 0.293856 0.108564 Ca\n0.556523 0.794451 0.108436 Ca\n0.558029 0.794610 0.606024 Ca\n0.449818 0.206234 0.390620 Ca\n0.448635 0.705897 0.391927 Ca\n0.451578 0.707874 0.895958 Ca\n0.951448 0.205226 0.895063 Ca\n0.947254 0.704715 0.390009 Ca\n0.948867 0.707555 0.894452 Ca\n0.004951 0.999341 0.498351 Mn\n0.002256 0.499508 0.496252 Mn\n0.256502 0.250933 0.002888 Mn\n0.253380 0.247924 0.495612 Mn\n0.112443 0.093317 0.246953 Mn\n0.113612 0.095080 0.755458 Mn\n0.109693 0.598404 0.249418 Mn\n0.109258 0.602357 0.751399 Mn\n0.606563 0.096277 0.249402 Mn\n0.609915 0.094403 0.749262 Mn\n0.607486 0.597574 0.249288 Mn\n0.616127 0.605414 0.753517 Mn\n0.359214 0.403499 0.248306 Mn\n0.366972 0.404905 0.751858 Mn\n0.358168 0.901008 0.249630 Mn\n0.363566 0.901020 0.750954 Mn\n0.857581 0.406687 0.248139 Mn\n0.860092 0.406443 0.752881 Mn\n0.858663 0.898470 0.246954 Mn\n0.859121 0.898316 0.752439 Mn\n0.007193 0.002564 0.002288 Fe\n0.005957 0.500377 0.001990 Fe\n0.506385 0.000821 0.002548 Fe\n0.502482 0.998399 0.496779 Fe\n0.506932 0.500975 0.002696 Fe\n0.503045 0.497192 0.494901 Fe\n0.256100 0.752465 0.002150 Fe\n0.252988 0.748857 0.497213 Fe\n0.756695 0.250423 0.001637 Fe\n0.753068 0.249511 0.497577 Fe\n0.756122 0.750330 0.000825 Fe\n0.752624 0.747372 0.496390 Fe\n0.127847 0.117767 0.489364 O\n0.125440 0.122637 0.987630 O\n0.119773 0.619091 0.486622 O\n0.123006 0.625383 0.992835 O\n0.621447 0.119221 0.485716 O\n0.628413 0.119783 0.993534 O\n0.623460 0.619852 0.487809 O\n0.624958 0.620392 0.989001 O\n0.137764 0.378680 0.015178 O\n0.132818 0.376981 0.504179 O\n0.136400 0.881588 0.012250 O\n0.131716 0.880344 0.504654 O\n0.637106 0.381218 0.014477 O\n0.637152 0.381896 0.509599 O\n0.634865 0.878454 0.012664 O\n0.629873 0.874026 0.506095 O\n0.370341 0.118325 0.486980 O\n0.372560 0.119138 0.992591 O\n0.373038 0.618218 0.487312 O\n0.378876 0.623628 0.994008 O\n0.874134 0.115912 0.489667 O\n0.874097 0.117796 0.987230 O\n0.871913 0.617242 0.487687 O\n0.873645 0.617610 0.988428 O\n0.385855 0.382812 0.016603 O\n0.380252 0.375254 0.503729 O\n0.385931 0.883204 0.012274 O\n0.382158 0.881603 0.509324 O\n0.885704 0.382019 0.012028 O\n0.880721 0.383429 0.505088 O\n0.887064 0.882935 0.014003 O\n0.881283 0.877238 0.501950 O\n0.085845 0.099404 0.131909 O\n0.077332 0.079514 0.634105 O\n0.079909 0.593452 0.135131 O\n0.069722 0.584231 0.633248 O\n0.579793 0.094087 0.136334 O\n0.577115 0.084942 0.633877 O\n0.579673 0.594781 0.135652 O\n0.576339 0.589022 0.635096 O\n0.448711 0.402002 0.365711 O\n0.446081 0.410808 0.867900 O\n0.441496 0.906059 0.364381 O\n0.450288 0.910900 0.866275 O\n0.942258 0.414072 0.361809 O\n0.944622 0.405215 0.866018 O\n0.944021 0.909998 0.362608 O\n0.944916 0.904055 0.866549 O\n0.326380 0.285150 0.129290 O\n0.325490 0.295316 0.632726 O\n0.329896 0.792637 0.135923 O\n0.322752 0.797652 0.633593 O\n0.832021 0.290909 0.136209 O\n0.824715 0.301016 0.635602 O\n0.828463 0.786258 0.134278 O\n0.823655 0.796010 0.634098 O\n0.192011 0.207795 0.366258 O\n0.196822 0.210147 0.874260 O\n0.192516 0.707372 0.364551 O\n0.196791 0.709953 0.867325 O\n0.689750 0.207012 0.363943 O\n0.690494 0.206577 0.864134 O\n0.693647 0.706426 0.363342 O\n0.699675 0.714694 0.867159 O\n0.427298 0.071666 0.249299 O\n0.429342 0.066287 0.742888 O\n0.429655 0.578478 0.249833 O\n0.442157 0.576967 0.758332 O\n0.925025 0.056452 0.239678 O\n0.931135 0.065897 0.758030 O\n0.923180 0.575952 0.248509 O\n0.927399 0.575673 0.751808 O\n0.172282 0.432920 0.249804 O\n0.189270 0.442079 0.751147 O\n0.180234 0.920339 0.248957 O\n0.191440 0.928763 0.759566 O\n0.677458 0.426625 0.248942 O\n0.685546 0.436788 0.758983 O\n0.676194 0.927503 0.250033 O\n0.675369 0.923185 0.750507 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.1178499941549465,
"density_atomic": 0.07578926195762342,
"volume": 1900.0053078827411,
"volume_molar": 7.945902367234031,
"formula_full": "Sr8 Ca24 Mn20 Fe12 O80",
"formula_reduced": "Sr2Ca6Mn5Fe3O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1096.53814765,
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"formation_energy": null,
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"energy_uncorrected": -981.14614765,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:50.665000Z",
"spacegroup": 1
},
{
"id": "mp-1076502",
"created_at": "2022-09-04T14:43:20.506105Z",
"structure_string": "Sr16 Ca16 Fe12 Co20 O80\n1.0\n0.018480 -0.008169 10.775164\n11.230821 -0.003312 0.018703\n-5.629296 15.675813 -5.408225\nSr Ca Fe Co O\n16 16 12 20 80\ndirect\n0.307083 0.561796 0.611093 Sr\n0.807853 0.067648 0.608743 Sr\n0.806170 0.564041 0.611662 Sr\n0.189312 0.432425 0.383191 Sr\n0.197896 0.438577 0.896078 Sr\n0.694383 0.434833 0.382434 Sr\n0.694770 0.933840 0.384968 Sr\n0.703236 0.939307 0.895219 Sr\n0.060005 0.293673 0.610144 Sr\n0.056334 0.797523 0.610334 Sr\n0.561801 0.299474 0.610539 Sr\n0.553757 0.797703 0.609674 Sr\n0.447787 0.199903 0.385302 Sr\n0.450956 0.204144 0.894018 Sr\n0.946578 0.199278 0.384446 Sr\n0.950254 0.205108 0.895453 Sr\n0.307834 0.069720 0.105098 Ca\n0.307051 0.065553 0.606122 Ca\n0.302108 0.565906 0.108974 Ca\n0.807185 0.070872 0.106757 Ca\n0.804005 0.563040 0.109932 Ca\n0.197235 0.927229 0.387491 Ca\n0.202586 0.935995 0.898264 Ca\n0.696158 0.435175 0.899070 Ca\n0.054329 0.291478 0.107117 Ca\n0.051692 0.789443 0.108204 Ca\n0.552449 0.292364 0.106152 Ca\n0.553151 0.786465 0.104916 Ca\n0.440738 0.710320 0.387189 Ca\n0.446717 0.715059 0.896941 Ca\n0.940116 0.702171 0.387405 Ca\n0.949581 0.715217 0.898584 Ca\n0.113675 0.089859 0.754760 Fe\n0.109347 0.597309 0.755640 Fe\n0.603883 0.083777 0.242009 Fe\n0.605172 0.095055 0.750598 Fe\n0.609684 0.593948 0.757966 Fe\n0.353081 0.413645 0.245027 Fe\n0.362069 0.411862 0.755168 Fe\n0.348438 0.904115 0.244651 Fe\n0.356515 0.907537 0.752273 Fe\n0.858231 0.417067 0.759074 Fe\n0.858540 0.901920 0.243256 Fe\n0.861599 0.908424 0.752437 Fe\n0.012013 0.001841 0.005529 Co\n0.003365 0.994687 0.493197 Co\n0.004541 0.501240 0.002744 Co\n0.001794 0.499260 0.499014 Co\n0.511873 0.003546 0.006454 Co\n0.502770 0.999153 0.496892 Co\n0.506444 0.501485 0.003029 Co\n0.500620 0.494875 0.490675 Co\n0.259005 0.252443 0.005254 Co\n0.255481 0.245651 0.497019 Co\n0.258753 0.753159 0.005635 Co\n0.250378 0.747108 0.495174 Co\n0.758964 0.255208 0.006407 Co\n0.754092 0.248928 0.494261 Co\n0.758334 0.749234 0.003090 Co\n0.749817 0.749056 0.497141 Co\n0.107550 0.088550 0.245121 Co\n0.103115 0.595968 0.246157 Co\n0.606222 0.593989 0.245174 Co\n0.854748 0.408327 0.244907 Co\n0.126812 0.105118 0.489596 O\n0.130196 0.116405 0.994153 O\n0.112554 0.614741 0.486471 O\n0.120112 0.626079 0.994029 O\n0.626391 0.122349 0.488732 O\n0.630105 0.123831 0.996668 O\n0.610945 0.618983 0.487894 O\n0.620172 0.619274 0.988863 O\n0.137698 0.382534 0.020413 O\n0.131760 0.374174 0.505753 O\n0.143527 0.875930 0.013640 O\n0.133476 0.863701 0.500825 O\n0.638540 0.383649 0.017878 O\n0.635835 0.376090 0.505596 O\n0.643538 0.873695 0.015408 O\n0.624769 0.876734 0.501688 O\n0.376459 0.112911 0.489085 O\n0.375575 0.116579 0.992379 O\n0.363430 0.626808 0.486634 O\n0.373371 0.628303 0.993414 O\n0.875526 0.122929 0.489591 O\n0.881316 0.123320 0.998264 O\n0.869698 0.621406 0.487367 O\n0.869941 0.622525 0.990157 O\n0.387624 0.389831 0.017286 O\n0.385333 0.385566 0.502746 O\n0.393748 0.885776 0.017118 O\n0.377970 0.883064 0.507429 O\n0.884053 0.388868 0.015670 O\n0.883897 0.381956 0.503636 O\n0.895611 0.885847 0.018542 O\n0.886293 0.881953 0.502191 O\n0.097187 0.103797 0.143924 O\n0.096282 0.088509 0.643514 O\n0.082853 0.604857 0.141687 O\n0.077479 0.594097 0.641918 O\n0.592926 0.107080 0.139918 O\n0.583819 0.094758 0.639778 O\n0.586236 0.604683 0.140856 O\n0.582264 0.594917 0.646240 O\n0.436203 0.404567 0.355306 O\n0.448685 0.403927 0.863894 O\n0.436151 0.898469 0.355045 O\n0.450352 0.898930 0.860807 O\n0.932064 0.403165 0.352153 O\n0.946533 0.404556 0.866010 O\n0.945105 0.896730 0.354945 O\n0.950953 0.898582 0.861376 O\n0.341988 0.288996 0.140144 O\n0.337178 0.293549 0.644568 O\n0.335499 0.782053 0.138920 O\n0.325498 0.792773 0.641162 O\n0.844231 0.293605 0.142204 O\n0.837924 0.304795 0.648604 O\n0.840706 0.777972 0.137386 O\n0.829394 0.797616 0.640023 O\n0.185679 0.196185 0.353148 O\n0.194073 0.207591 0.864892 O\n0.194180 0.704321 0.353658 O\n0.205135 0.715345 0.863184 O\n0.687993 0.198383 0.352652 O\n0.688110 0.212171 0.861382 O\n0.693241 0.696258 0.353811 O\n0.706969 0.710936 0.865238 O\n0.422374 0.056907 0.238721 O\n0.423260 0.062865 0.744823 O\n0.424227 0.573032 0.247769 O\n0.431080 0.574853 0.760752 O\n0.923249 0.057576 0.238353 O\n0.933535 0.065031 0.751466 O\n0.924456 0.571232 0.248898 O\n0.933075 0.577043 0.762654 O\n0.171726 0.433193 0.239594 O\n0.182679 0.439315 0.753729 O\n0.169940 0.924878 0.246521 O\n0.181543 0.932590 0.761030 O\n0.671686 0.431342 0.237872 O\n0.678624 0.435598 0.761415 O\n0.676069 0.924906 0.238441 O\n0.684082 0.941035 0.753254 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.528937617529501,
"density_atomic": 0.07593772940673711,
"volume": 1896.2905676137384,
"volume_molar": 7.9303671666876605,
"formula_full": "Sr16 Ca16 Fe12 Co20 O80",
"formula_reduced": "Sr4Ca4Fe3(CoO4)5",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1018.62306138,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -903.83106138,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 126.0028474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.582000Z",
"spacegroup": 1
},
{
"id": "mp-1076189",
"created_at": "2022-09-04T14:41:52.937980Z",
"structure_string": "Ba24 Sr8 Cu32 O80\n1.0\n0.003626 -0.003902 11.293911\n11.224549 -0.000058 0.003668\n-5.613628 16.798646 -5.653568\nBa Sr Cu O\n24 8 32 80\ndirect\n0.307167 0.056807 0.112918 Ba\n0.307103 0.059575 0.616521 Ba\n0.307070 0.554776 0.112148 Ba\n0.807214 0.057608 0.115220 Ba\n0.806070 0.555581 0.113146 Ba\n0.808429 0.555724 0.613657 Ba\n0.192487 0.442976 0.387690 Ba\n0.193384 0.946886 0.389163 Ba\n0.193293 0.942428 0.883669 Ba\n0.696078 0.442932 0.388150 Ba\n0.692205 0.441697 0.884023 Ba\n0.695767 0.945986 0.388353 Ba\n0.691683 0.943070 0.885591 Ba\n0.057210 0.307016 0.112512 Ba\n0.058011 0.805484 0.112903 Ba\n0.555718 0.307754 0.112897 Ba\n0.555760 0.805712 0.112756 Ba\n0.557545 0.807164 0.614338 Ba\n0.444287 0.193855 0.388237 Ba\n0.444175 0.693545 0.387869 Ba\n0.442172 0.692145 0.884468 Ba\n0.943055 0.192821 0.883907 Ba\n0.943871 0.694111 0.388072 Ba\n0.944109 0.692906 0.885241 Ba\n0.305759 0.555110 0.608114 Sr\n0.809026 0.058320 0.608468 Sr\n0.199157 0.441335 0.889518 Sr\n0.057283 0.302675 0.609231 Sr\n0.057094 0.799617 0.607688 Sr\n0.556233 0.300688 0.607508 Sr\n0.448381 0.199251 0.891624 Sr\n0.950541 0.199661 0.395441 Sr\n0.000939 0.999897 0.999229 Cu\n0.004139 0.003835 0.506000 Cu\n0.000581 0.498151 0.996699 Cu\n0.005392 0.502003 0.505980 Cu\n0.499582 0.999205 0.997027 Cu\n0.504777 0.003141 0.505329 Cu\n0.498727 0.497451 0.995419 Cu\n0.503996 0.502195 0.506307 Cu\n0.249672 0.247742 0.995161 Cu\n0.254440 0.253805 0.506369 Cu\n0.249834 0.747418 0.996562 Cu\n0.253257 0.752008 0.504836 Cu\n0.749438 0.248338 0.996718 Cu\n0.755689 0.252034 0.505410 Cu\n0.750961 0.749506 0.999158 Cu\n0.755653 0.753987 0.506451 Cu\n0.113162 0.099149 0.252688 Cu\n0.112036 0.097564 0.745855 Cu\n0.115272 0.597983 0.250769 Cu\n0.115646 0.590431 0.748489 Cu\n0.618035 0.098865 0.251180 Cu\n0.612909 0.099374 0.750679 Cu\n0.616391 0.598666 0.250671 Cu\n0.608047 0.587984 0.745390 Cu\n0.365826 0.401585 0.250465 Cu\n0.358060 0.403008 0.747457 Cu\n0.364973 0.903149 0.250527 Cu\n0.359641 0.904865 0.749008 Cu\n0.866017 0.398779 0.251269 Cu\n0.863903 0.399124 0.746960 Cu\n0.866639 0.907079 0.252823 Cu\n0.865191 0.906214 0.746697 Cu\n0.120604 0.130068 0.499472 O\n0.123977 0.124459 0.996173 O\n0.127205 0.625447 0.503380 O\n0.125262 0.619062 0.993411 O\n0.628685 0.127384 0.503985 O\n0.619629 0.125700 0.994662 O\n0.624866 0.625354 0.499480 O\n0.622610 0.623337 0.996514 O\n0.127018 0.375165 0.996951 O\n0.128580 0.377555 0.508128 O\n0.125704 0.874693 0.001002 O\n0.125830 0.875928 0.507197 O\n0.621437 0.372037 0.998172 O\n0.626440 0.373876 0.506282 O\n0.625684 0.875439 0.001412 O\n0.632727 0.881978 0.507241 O\n0.378417 0.128530 0.502315 O\n0.374627 0.124714 0.992746 O\n0.372385 0.622399 0.501158 O\n0.369235 0.617356 0.992829 O\n0.878327 0.127088 0.500322 O\n0.873287 0.123187 0.997479 O\n0.879371 0.626410 0.501430 O\n0.873779 0.622883 0.996979 O\n0.372962 0.373136 0.995499 O\n0.379093 0.380327 0.509654 O\n0.375000 0.876075 0.000733 O\n0.376854 0.878725 0.504388 O\n0.875278 0.376247 0.000312 O\n0.883822 0.373334 0.505066 O\n0.875604 0.876859 0.001845 O\n0.881248 0.882351 0.510292 O\n0.071252 0.082779 0.146129 O\n0.067441 0.092776 0.640740 O\n0.072983 0.582379 0.144517 O\n0.082536 0.587446 0.644578 O\n0.572097 0.084147 0.144849 O\n0.578721 0.091173 0.645695 O\n0.571984 0.581619 0.144178 O\n0.566570 0.580123 0.640072 O\n0.429006 0.416149 0.356665 O\n0.422939 0.410733 0.853317 O\n0.429309 0.918354 0.356637 O\n0.424814 0.918853 0.855073 O\n0.929219 0.406933 0.356495 O\n0.933004 0.418444 0.853656 O\n0.929195 0.918622 0.358591 O\n0.928373 0.918739 0.852495 O\n0.322246 0.311698 0.143942 O\n0.322001 0.311052 0.641095 O\n0.322118 0.810926 0.144422 O\n0.320300 0.804190 0.644114 O\n0.821615 0.311686 0.144294 O\n0.827307 0.302014 0.641555 O\n0.825731 0.814324 0.146691 O\n0.829264 0.809848 0.641838 O\n0.177107 0.191172 0.359313 O\n0.184476 0.190428 0.851589 O\n0.178225 0.690200 0.356809 O\n0.178825 0.684630 0.854356 O\n0.688552 0.188307 0.357430 O\n0.675405 0.189351 0.857765 O\n0.679813 0.690556 0.356671 O\n0.675165 0.681614 0.850991 O\n0.466559 0.038587 0.251324 O\n0.461290 0.047891 0.756879 O\n0.465834 0.536654 0.250492 O\n0.449502 0.541292 0.742486 O\n0.962084 0.052898 0.260131 O\n0.954931 0.046093 0.742007 O\n0.965614 0.535265 0.251533 O\n0.961352 0.537444 0.747796 O\n0.215348 0.463279 0.250917 O\n0.200064 0.441656 0.749180 O\n0.213743 0.964427 0.251059 O\n0.199926 0.951261 0.738767 O\n0.716414 0.463602 0.251228 O\n0.704623 0.447741 0.739870 O\n0.712163 0.959478 0.249022 O\n0.713251 0.964310 0.749619 O\n",
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"elements": [
"Ba",
"Sr",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-Sr",
"density": 5.700907549128461,
"density_atomic": 0.06762795152704593,
"volume": 2129.297084244984,
"volume_molar": 8.90481025082005,
"formula_full": "Ba24 Sr8 Cu32 O80",
"formula_reduced": "Ba3Sr(Cu2O5)2",
"formula_anonymous": "AB3C4D10",
"energy": -850.62446664,
"energy_per_atom": -5.907114351666667,
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"updated_at": "2021-11-28T01:35:34.755000Z",
"spacegroup": 1
}
]
}