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{
"id": "mp-569775",
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"structure_string": "Zr1 Al3\n1.0\n4.106843 0.000000 0.000000\n0.000000 4.106843 0.000000\n0.000000 0.000000 4.106843\nZr Al\n1 3\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n",
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{
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"structure_string": "Ba8 Mn6 O20\n1.0\n2.890837 -6.641973 0.000000\n2.890837 6.641973 0.000000\n0.000000 0.000000 13.082789\nBa Mn O\n8 6 20\ndirect\n0.243235 0.756765 0.887848 Ba\n0.756765 0.243235 0.112152 Ba\n0.256765 0.743235 0.387848 Ba\n0.743235 0.256765 0.612152 Ba\n0.036590 0.963410 0.642338 Ba\n0.963410 0.036590 0.357662 Ba\n0.463410 0.536590 0.142338 Ba\n0.536590 0.463410 0.857662 Ba\n0.374366 0.625634 0.653096 Mn\n0.625634 0.374366 0.346904 Mn\n0.125634 0.874366 0.153096 Mn\n0.874366 0.125634 0.846904 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.136382 0.363618 0.750000 O\n0.363618 0.136382 0.250000 O\n0.863618 0.636382 0.250000 O\n0.636382 0.863618 0.750000 O\n0.384147 0.176901 0.461380 O\n0.176901 0.384147 0.538620 O\n0.115853 0.323099 0.961380 O\n0.323099 0.115853 0.038620 O\n0.615853 0.823099 0.538620 O\n0.823099 0.615853 0.461380 O\n0.884147 0.676901 0.038620 O\n0.676901 0.884147 0.961380 O\n0.235896 0.764104 0.649952 O\n0.764104 0.235896 0.350048 O\n0.965913 0.034087 0.143674 O\n0.034087 0.965913 0.856326 O\n0.534087 0.465913 0.643674 O\n0.465913 0.534087 0.356326 O\n0.735896 0.264104 0.850048 O\n0.264104 0.735896 0.149952 O\n",
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"formula_full": "Ba8 Mn6 O20",
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"updated_at": "2021-11-28T01:37:30.744000Z",
"spacegroup": 64
},
{
"id": "mp-1309047",
"created_at": "2022-09-04T14:46:16.317604Z",
"structure_string": "Li4 V6 W2 O16\n1.0\n-3.023498 5.236794 -0.000020\n-3.053848 -1.763159 9.910545\n3.094238 5.277636 0.010257\nLi V W O\n4 6 2 16\ndirect\n0.304904 0.563836 0.388648 Li\n0.806279 0.063730 0.388903 Li\n0.195203 0.936274 0.611073 Li\n0.693554 0.436170 0.611369 Li\n0.250083 0.749488 0.999118 V\n0.249208 0.250515 0.000881 V\n0.008807 0.499995 0.000014 V\n0.749667 0.250016 0.999563 V\n0.749239 0.749981 0.000441 V\n0.491675 0.000001 0.999987 V\n0.750006 0.749720 0.500087 W\n0.250097 0.250280 0.499903 W\n0.102387 0.631245 0.795045 O\n0.602501 0.131653 0.795788 O\n0.398314 0.868349 0.204201 O\n0.897445 0.368746 0.204970 O\n0.874612 0.858290 0.243519 O\n0.381677 0.358755 0.243879 O\n0.108317 0.632087 0.245009 O\n0.592462 0.134613 0.256709 O\n0.650846 0.634109 0.256335 O\n0.146927 0.131583 0.245524 O\n0.849192 0.865398 0.743271 O\n0.353328 0.367910 0.755012 O\n0.392461 0.868414 0.754453 O\n0.907165 0.365883 0.743691 O\n0.625523 0.641247 0.756155 O\n0.118122 0.141709 0.756448 O\n",
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],
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"formula_full": "Li4 V6 W2 O16",
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},
{
"id": "mp-1175191",
"created_at": "2022-09-04T14:46:16.330990Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n5.864007 0.267832 0.218118\n-0.434613 5.767753 -1.412633\n-0.209072 0.101537 12.680581\nLi Mn Co O\n14 8 2 24\ndirect\n0.250177 0.666672 0.833394 Li\n0.749827 0.666666 0.833273 Li\n0.999999 0.166668 0.333332 Li\n0.500002 0.166667 0.333332 Li\n0.250143 0.166627 0.833388 Li\n0.749861 0.166706 0.833280 Li\n0.003797 0.478429 0.981884 Li\n0.503837 0.478792 0.982912 Li\n0.996206 0.854907 0.684781 Li\n0.496166 0.854538 0.683756 Li\n0.252088 0.334374 0.167073 Li\n0.746835 0.333188 0.167952 Li\n0.253170 0.000146 0.498713 Li\n0.747915 0.998965 0.499592 Li\n0.993120 0.002135 0.992865 Mn\n0.006883 0.331209 0.673805 Mn\n0.253289 0.833587 0.168307 Mn\n0.746701 0.499750 0.498360 Mn\n0.493579 0.002095 0.992260 Mn\n0.506429 0.331224 0.674410 Mn\n0.748882 0.830746 0.167087 Mn\n0.251108 0.502584 0.499579 Mn\n0.499998 0.666666 0.333332 Co\n0.000000 0.666666 0.333333 Co\n0.250679 0.222010 0.000217 O\n0.751700 0.221865 0.999868 O\n0.248301 0.111466 0.666798 O\n0.749323 0.111321 0.666450 O\n0.482673 0.067893 0.157019 O\n0.978619 0.067624 0.159931 O\n0.021376 0.265710 0.506736 O\n0.517325 0.265437 0.509649 O\n0.501201 0.411955 0.821242 O\n0.000436 0.411784 0.820547 O\n0.999570 0.921551 0.846117 O\n0.498802 0.921376 0.845427 O\n0.262477 0.554678 0.663847 O\n0.763451 0.554475 0.662173 O\n0.236549 0.778859 0.004494 O\n0.737524 0.778654 0.002821 O\n0.478604 0.739209 0.492853 O\n0.980864 0.735734 0.489695 O\n0.019131 0.597599 0.176972 O\n0.521388 0.594121 0.173812 O\n0.275980 0.900622 0.327548 O\n0.756110 0.885365 0.330071 O\n0.243887 0.447968 0.336597 O\n0.724018 0.432715 0.339116 O\n",
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"elements": [
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"volume": 431.53409808242196,
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"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
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"energy": -330.91160816,
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},
{
"id": "mp-707786",
"created_at": "2022-09-04T14:46:16.332539Z",
"structure_string": "Ba4 H72 O40\n1.0\n10.908791 0.000000 0.000000\n0.000000 9.248124 0.000000\n0.000000 7.277870 13.135563\nBa H O\n4 72 40\ndirect\n0.722527 0.751819 0.722915 Ba\n0.777473 0.751819 0.222915 Ba\n0.277473 0.248181 0.277085 Ba\n0.222527 0.248181 0.777085 Ba\n0.030588 0.540694 0.079085 H\n0.469412 0.540694 0.579085 H\n0.969412 0.459306 0.920915 H\n0.530588 0.459306 0.420915 H\n0.139564 0.674397 0.918772 H\n0.360436 0.674397 0.418772 H\n0.860436 0.325603 0.081228 H\n0.639564 0.325603 0.581228 H\n0.627203 0.278260 0.932904 H\n0.872797 0.278260 0.432904 H\n0.372797 0.721740 0.067096 H\n0.127203 0.721740 0.567096 H\n0.513119 0.284904 0.090652 H\n0.986881 0.284904 0.590652 H\n0.486881 0.715096 0.909348 H\n0.013119 0.715096 0.409348 H\n0.915302 0.290383 0.947801 H\n0.584698 0.290383 0.447801 H\n0.084698 0.709617 0.052199 H\n0.415302 0.709617 0.552199 H\n0.524678 0.792330 0.882006 H\n0.975322 0.792330 0.382006 H\n0.475322 0.207670 0.117994 H\n0.024678 0.207670 0.617994 H\n0.429442 0.960927 0.896896 H\n0.070558 0.960927 0.396896 H\n0.570558 0.039073 0.103104 H\n0.929442 0.039073 0.603104 H\n0.268228 0.676498 0.870498 H\n0.231772 0.676498 0.370498 H\n0.731772 0.323502 0.129502 H\n0.768228 0.323502 0.629502 H\n0.631430 0.008605 0.870708 H\n0.868570 0.008605 0.370708 H\n0.368570 0.991395 0.129292 H\n0.131430 0.991395 0.629292 H\n0.763861 0.722920 0.963486 H\n0.736139 0.722920 0.463486 H\n0.236139 0.277080 0.036514 H\n0.263861 0.277080 0.536514 H\n0.071180 0.667991 0.586842 H\n0.428820 0.667991 0.086842 H\n0.928820 0.332009 0.413158 H\n0.571180 0.332009 0.913158 H\n0.705530 0.502737 0.621702 H\n0.794470 0.502737 0.121702 H\n0.294470 0.497263 0.378298 H\n0.205530 0.497263 0.878298 H\n0.498096 0.905590 0.374337 H\n0.001904 0.905590 0.874337 H\n0.501904 0.094410 0.625663 H\n0.998096 0.094410 0.125663 H\n0.291210 0.814810 0.609974 H\n0.208790 0.814810 0.109974 H\n0.708790 0.185190 0.390026 H\n0.791210 0.185190 0.890026 H\n0.315809 0.770525 0.663868 H\n0.184191 0.770525 0.163868 H\n0.684191 0.229475 0.336132 H\n0.815809 0.229475 0.836132 H\n0.885504 0.040278 0.406516 H\n0.614496 0.040278 0.906516 H\n0.114496 0.959722 0.593484 H\n0.385504 0.959722 0.093484 H\n0.593823 0.093730 0.700829 H\n0.906177 0.093730 0.200829 H\n0.406177 0.906270 0.299171 H\n0.093823 0.906270 0.799171 H\n0.301800 0.101100 0.622411 H\n0.198200 0.101100 0.122411 H\n0.698200 0.898900 0.377589 H\n0.801800 0.898900 0.877589 H\n0.178763 0.694880 0.853953 O\n0.321237 0.694880 0.353953 O\n0.821237 0.305120 0.146047 O\n0.678763 0.305120 0.646047 O\n0.115207 0.043406 0.407055 O\n0.384793 0.043406 0.907055 O\n0.884793 0.956594 0.592945 O\n0.615207 0.956594 0.092945 O\n0.460401 0.470611 0.732509 O\n0.039599 0.470611 0.232509 O\n0.539599 0.529389 0.267491 O\n0.960401 0.529389 0.767491 O\n0.268048 0.405115 0.903117 O\n0.231952 0.405115 0.403117 O\n0.731952 0.594885 0.096883 O\n0.768048 0.594885 0.596883 O\n0.370007 0.492875 0.915184 O\n0.129993 0.492875 0.415184 O\n0.629993 0.507125 0.084816 O\n0.870007 0.507125 0.584816 O\n0.790072 0.785629 0.890824 O\n0.709928 0.785629 0.390824 O\n0.209928 0.214371 0.109176 O\n0.290072 0.214371 0.609176 O\n0.452211 0.649051 0.520753 O\n0.047789 0.649051 0.020753 O\n0.547789 0.350949 0.479247 O\n0.952211 0.350949 0.979247 O\n0.487165 0.582588 0.757080 O\n0.012835 0.582588 0.257080 O\n0.512835 0.417412 0.242920 O\n0.987165 0.417412 0.742920 O\n0.536791 0.019170 0.692530 O\n0.963209 0.019170 0.192530 O\n0.463209 0.980830 0.307470 O\n0.036791 0.980830 0.807470 O\n0.757289 0.022018 0.577025 O\n0.742711 0.022018 0.077025 O\n0.242711 0.977982 0.422975 O\n0.257289 0.977982 0.922975 O\n",
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{
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"structure_string": "Rb12 Mg4 Nb20 O60\n1.0\n6.639277 0.000000 0.000000\n0.000000 11.715738 0.000000\n0.000000 0.000000 19.658076\nRb Mg Nb O\n12 4 20 60\ndirect\n0.296277 0.418626 0.447594 Rb\n0.291310 0.073766 0.441575 Rb\n0.290793 0.757079 0.443453 Rb\n0.791310 0.426234 0.558425 Rb\n0.796277 0.081374 0.552406 Rb\n0.790793 0.742921 0.556547 Rb\n0.708690 0.573766 0.058425 Rb\n0.709207 0.257079 0.056547 Rb\n0.703723 0.918626 0.052406 Rb\n0.203723 0.581374 0.947594 Rb\n0.209207 0.242921 0.943453 Rb\n0.208690 0.926234 0.941575 Rb\n0.804563 0.416492 0.214733 Mg\n0.304563 0.083508 0.785267 Mg\n0.195437 0.916492 0.285267 Mg\n0.695437 0.583508 0.714733 Mg\n0.269855 0.416575 0.135040 Nb\n0.262133 0.081287 0.143349 Nb\n0.262233 0.752009 0.142947 Nb\n0.762133 0.418713 0.856651 Nb\n0.769855 0.083425 0.864960 Nb\n0.762233 0.747991 0.857053 Nb\n0.737867 0.581287 0.356651 Nb\n0.737767 0.252009 0.357053 Nb\n0.730145 0.916575 0.364960 Nb\n0.230145 0.583425 0.635040 Nb\n0.237767 0.247991 0.642947 Nb\n0.237867 0.918713 0.643349 Nb\n0.811387 0.083637 0.220761 Nb\n0.811628 0.749821 0.220544 Nb\n0.311387 0.416363 0.779239 Nb\n0.311628 0.750179 0.779456 Nb\n0.188613 0.583637 0.279239 Nb\n0.188372 0.249821 0.279456 Nb\n0.688372 0.250179 0.720544 Nb\n0.688613 0.916363 0.720761 Nb\n0.340893 0.417631 0.045107 O\n0.332367 0.083528 0.054729 O\n0.332181 0.749116 0.053997 O\n0.832367 0.416472 0.945271 O\n0.840893 0.082369 0.954893 O\n0.832181 0.750884 0.946003 O\n0.667633 0.583528 0.445271 O\n0.667819 0.249116 0.446003 O\n0.659107 0.917631 0.454893 O\n0.159107 0.582369 0.545107 O\n0.167819 0.250884 0.553997 O\n0.167633 0.916472 0.554729 O\n0.978079 0.417092 0.130790 O\n0.959429 0.080664 0.134868 O\n0.959376 0.752546 0.134301 O\n0.459429 0.419336 0.865132 O\n0.478079 0.082908 0.869210 O\n0.459376 0.747454 0.865699 O\n0.040571 0.580664 0.365132 O\n0.040624 0.252546 0.365699 O\n0.021921 0.917092 0.369210 O\n0.521921 0.582908 0.630790 O\n0.540624 0.247454 0.634301 O\n0.540571 0.919336 0.634868 O\n0.148859 0.416659 0.260719 O\n0.143717 0.087444 0.258223 O\n0.143532 0.745966 0.257841 O\n0.643717 0.412556 0.741777 O\n0.648859 0.083341 0.739281 O\n0.643532 0.754034 0.742159 O\n0.856283 0.587444 0.241777 O\n0.856468 0.245966 0.242159 O\n0.851141 0.916659 0.239281 O\n0.351141 0.583341 0.760719 O\n0.356468 0.254034 0.757841 O\n0.356283 0.912556 0.758223 O\n0.737008 0.416453 0.331571 O\n0.746833 0.087513 0.328511 O\n0.746952 0.745993 0.328258 O\n0.246833 0.412487 0.671489 O\n0.237008 0.083547 0.668429 O\n0.246952 0.754007 0.671742 O\n0.253167 0.587513 0.171489 O\n0.253048 0.245993 0.171742 O\n0.262992 0.916453 0.168429 O\n0.762992 0.583547 0.831571 O\n0.753048 0.254007 0.828258 O\n0.753167 0.912487 0.828511 O\n0.532062 0.416988 0.175857 O\n0.558702 0.083834 0.180228 O\n0.558832 0.749383 0.179957 O\n0.058702 0.416166 0.819772 O\n0.032062 0.083012 0.824143 O\n0.058832 0.750617 0.820043 O\n0.441298 0.583834 0.319772 O\n0.441168 0.249383 0.320043 O\n0.467938 0.916988 0.324143 O\n0.967938 0.583012 0.675857 O\n0.941168 0.250617 0.679957 O\n0.941298 0.916166 0.680228 O\n",
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