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{
"id": "mp-1198489",
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"structure_string": "Hg12 H16 I8 O48\n1.0\n-8.914419 0.000000 0.151153\n0.004778 0.000000 -9.740754\n0.000000 -12.388064 0.000000\nHg H I O\n12 16 8 48\ndirect\n0.904185 0.377269 0.884545 Hg\n0.095815 0.122731 0.384545 Hg\n0.095815 0.622731 0.115455 Hg\n0.904185 0.877269 0.615455 Hg\n0.752603 0.490213 0.515740 Hg\n0.247397 0.009787 0.015740 Hg\n0.247397 0.509787 0.484260 Hg\n0.752603 0.990213 0.984260 Hg\n0.402045 0.120401 0.611738 Hg\n0.597955 0.379599 0.111738 Hg\n0.597955 0.879599 0.388262 Hg\n0.402045 0.620401 0.888262 Hg\n0.966894 0.409773 0.274563 H\n0.033106 0.090227 0.774563 H\n0.033106 0.590227 0.725437 H\n0.966894 0.909773 0.225437 H\n0.758377 0.208100 0.678049 H\n0.241623 0.291900 0.178049 H\n0.241623 0.791900 0.321951 H\n0.758377 0.708100 0.821951 H\n0.520182 0.416953 0.726118 H\n0.479818 0.083047 0.226118 H\n0.479818 0.583047 0.273882 H\n0.520182 0.916953 0.773882 H\n0.249174 0.281130 0.828053 H\n0.750826 0.218870 0.328053 H\n0.750826 0.718870 0.171947 H\n0.249174 0.781130 0.671947 H\n0.980046 0.229776 0.129024 I\n0.019954 0.270224 0.629024 I\n0.019954 0.770224 0.870976 I\n0.980046 0.729776 0.370976 I\n0.515371 0.232953 0.867175 I\n0.484629 0.267047 0.367175 I\n0.484629 0.767047 0.132825 I\n0.515371 0.732953 0.632825 I\n0.952635 0.349040 0.500991 O\n0.047365 0.150960 0.000991 O\n0.047365 0.650960 0.499009 O\n0.952635 0.849040 0.999009 O\n0.925703 0.408731 0.716431 O\n0.074297 0.091269 0.216431 O\n0.074297 0.591269 0.283569 O\n0.925703 0.908731 0.783569 O\n0.910916 0.321358 0.262161 O\n0.089084 0.178642 0.762161 O\n0.089084 0.678642 0.737839 O\n0.910916 0.821358 0.237839 O\n0.900441 0.386738 0.054859 O\n0.099559 0.113262 0.554859 O\n0.099559 0.613262 0.945141 O\n0.900441 0.886738 0.445141 O\n0.835385 0.156219 0.638281 O\n0.164615 0.343781 0.138281 O\n0.164615 0.843781 0.361719 O\n0.835385 0.656219 0.861719 O\n0.795476 0.139606 0.130389 O\n0.204524 0.360394 0.630389 O\n0.204524 0.860394 0.869611 O\n0.795476 0.639606 0.369611 O\n0.705135 0.153210 0.857483 O\n0.294865 0.346790 0.357483 O\n0.294865 0.846790 0.142517 O\n0.705135 0.653210 0.642517 O\n0.598909 0.391675 0.940866 O\n0.401091 0.108325 0.440866 O\n0.401091 0.608325 0.059134 O\n0.598909 0.891675 0.559134 O\n0.574943 0.329137 0.733210 O\n0.425057 0.170863 0.233210 O\n0.425057 0.670863 0.266790 O\n0.574943 0.829137 0.766790 O\n0.463168 0.146353 0.995332 O\n0.536832 0.353647 0.495332 O\n0.536832 0.853647 0.004668 O\n0.463168 0.646353 0.504668 O\n0.421766 0.091017 0.780297 O\n0.578234 0.408983 0.280297 O\n0.578234 0.908983 0.219703 O\n0.421766 0.591017 0.719703 O\n0.328323 0.336991 0.865849 O\n0.671677 0.163009 0.365849 O\n0.671677 0.663009 0.134151 O\n0.328323 0.836991 0.634151 O\n",
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],
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"volume": 1075.6858279961668,
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"formula_full": "Hg12 H16 I8 O48",
"formula_reduced": "Hg3H4(IO6)2",
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"energy": -377.86330483000006,
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"updated_at": "2021-11-28T01:37:20.116000Z",
"spacegroup": 14
},
{
"id": "mp-531066",
"created_at": "2022-09-04T14:45:28.127591Z",
"structure_string": "Ti3 Fe33 O48\n1.0\n5.229965 -0.011988 3.017645\n3.513918 9.843001 6.036651\n0.011476 0.010587 18.086062\nTi Fe O\n3 33 48\ndirect\n0.501086 0.250440 0.165965 Ti\n0.499122 0.500016 0.500132 Ti\n0.000330 0.749734 0.833200 Ti\n0.126036 0.065339 0.041206 Fe\n0.499814 0.248548 0.996717 Fe\n0.129999 0.059878 0.374511 Fe\n0.125864 0.562183 0.041404 Fe\n0.503023 0.994948 0.165903 Fe\n0.008767 0.245739 0.499578 Fe\n0.491130 0.750721 0.002592 Fe\n0.118536 0.063292 0.710798 Fe\n0.498875 0.000254 0.500422 Fe\n0.498452 0.251093 0.336130 Fe\n0.498464 0.504874 0.166997 Fe\n0.121548 0.564064 0.376078 Fe\n0.998817 0.251058 0.166758 Fe\n0.500796 0.749928 0.166081 Fe\n0.499876 0.245576 0.500052 Fe\n0.501468 0.247273 0.669227 Fe\n0.127582 0.560341 0.709439 Fe\n0.501133 0.753444 0.330382 Fe\n0.491630 0.004684 0.834549 Fe\n0.874987 0.437136 0.291640 Fe\n0.499371 0.250292 0.833774 Fe\n0.001285 0.750096 0.165884 Fe\n0.498893 0.753473 0.501050 Fe\n0.508626 0.749026 0.664413 Fe\n0.874521 0.434566 0.625665 Fe\n0.508070 0.495681 0.831867 Fe\n0.873048 0.938778 0.291036 Fe\n0.999745 0.250770 0.833341 Fe\n0.990722 0.753369 0.501213 Fe\n0.501126 0.749316 0.833127 Fe\n0.878068 0.436011 0.957027 Fe\n0.874204 0.939495 0.625186 Fe\n0.875556 0.938445 0.956172 Fe\n0.254397 0.129960 0.086370 O\n0.268517 0.133086 0.241286 O\n0.266879 0.363648 0.087202 O\n0.726465 0.134495 0.087068 O\n0.273672 0.366848 0.244056 O\n0.258949 0.626434 0.084668 O\n0.257518 0.128376 0.417504 O\n0.250866 0.128849 0.579715 O\n0.256089 0.868824 0.083882 O\n0.733483 0.137696 0.243826 O\n0.252761 0.367565 0.419458 O\n0.252871 0.628466 0.245225 O\n0.736159 0.367556 0.089899 O\n0.745113 0.370853 0.247521 O\n0.736954 0.126909 0.417838 O\n0.734382 0.627426 0.084062 O\n0.264420 0.873069 0.248486 O\n0.257201 0.128127 0.751970 O\n0.272130 0.378691 0.580047 O\n0.265228 0.620463 0.422967 O\n0.741719 0.136408 0.582348 O\n0.268966 0.135464 0.908872 O\n0.269973 0.362050 0.756834 O\n0.743632 0.633736 0.248414 O\n0.266178 0.619260 0.576633 O\n0.258105 0.862894 0.419348 O\n0.732521 0.379166 0.424937 O\n0.745819 0.873774 0.087213 O\n0.734131 0.379067 0.577748 O\n0.743611 0.872931 0.247432 O\n0.722382 0.135586 0.757578 O\n0.724457 0.620488 0.422803 O\n0.267002 0.871419 0.582538 O\n0.274279 0.366484 0.909270 O\n0.240734 0.633612 0.755038 O\n0.744898 0.631142 0.582121 O\n0.732925 0.136787 0.909424 O\n0.731569 0.364193 0.757677 O\n0.242666 0.630790 0.908875 O\n0.239603 0.863548 0.756075 O\n0.746368 0.870846 0.421982 O\n0.743215 0.872461 0.582809 O\n0.739445 0.371765 0.915318 O\n0.732142 0.626095 0.752781 O\n0.271105 0.873057 0.913170 O\n0.760706 0.635185 0.911200 O\n0.757528 0.868713 0.758057 O\n0.759702 0.865854 0.910938 O\n",
"nsites": 84,
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"elements": [
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"density": 4.9115928861185605,
"density_atomic": 0.09020207367913902,
"volume": 931.2424490239478,
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"formula_full": "Ti3 Fe33 O48",
"formula_reduced": "TiFe11O16",
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{
"id": "mp-566593",
"created_at": "2022-09-04T14:45:21.347479Z",
"structure_string": "Li12 Mn6 Sn18 O48\n1.0\n5.393321 -9.340916 0.000000\n5.393321 9.340916 0.000000\n0.000000 0.000000 10.076087\nLi Mn Sn O\n12 6 18 48\ndirect\n0.982698 0.982698 0.719984 Li\n0.017302 0.017302 0.219984 Li\n0.665318 0.164749 0.993682 Li\n0.334682 0.835251 0.493682 Li\n0.303998 0.664780 0.223368 Li\n0.833578 0.833578 0.495201 Li\n0.835251 0.334682 0.493682 Li\n0.335220 0.696002 0.723368 Li\n0.164749 0.665318 0.993682 Li\n0.696002 0.335220 0.723368 Li\n0.664780 0.303998 0.223368 Li\n0.166422 0.166422 0.995201 Li\n0.000786 0.666719 0.313096 Mn\n0.666719 0.000786 0.313096 Mn\n0.666747 0.666747 0.814023 Mn\n0.333253 0.333253 0.314023 Mn\n0.999214 0.333281 0.813096 Mn\n0.333281 0.999214 0.813096 Mn\n0.321206 0.492588 0.999675 Sn\n0.492588 0.321206 0.999675 Sn\n0.329920 0.329920 0.720573 Sn\n0.670080 0.670080 0.220573 Sn\n0.507412 0.678794 0.499675 Sn\n0.160663 0.986576 0.500157 Sn\n0.504446 0.161824 0.502138 Sn\n0.678794 0.507412 0.499675 Sn\n0.332993 0.997242 0.221171 Sn\n0.997242 0.332993 0.221171 Sn\n0.986576 0.160663 0.500157 Sn\n0.839337 0.013424 0.000157 Sn\n0.161824 0.504446 0.502138 Sn\n0.495554 0.838176 0.002138 Sn\n0.838176 0.495554 0.002138 Sn\n0.667007 0.002758 0.721171 Sn\n0.002758 0.667007 0.721171 Sn\n0.013424 0.839337 0.000157 Sn\n0.851357 0.670002 0.875145 O\n0.333145 0.004574 0.605918 O\n0.183606 0.854174 0.364865 O\n0.661289 0.661289 0.608794 O\n0.487832 0.012901 0.363112 O\n0.659247 0.810497 0.361002 O\n0.664442 0.496790 0.112729 O\n0.996622 0.165340 0.119486 O\n0.663373 0.333766 0.404289 O\n0.003025 0.003025 0.403335 O\n0.666855 0.995426 0.105918 O\n0.333766 0.663373 0.404289 O\n0.340753 0.189503 0.861002 O\n0.830900 0.504981 0.619830 O\n0.670002 0.851357 0.875145 O\n0.834660 0.003378 0.619486 O\n0.816394 0.145826 0.864865 O\n0.335558 0.503210 0.612729 O\n0.666234 0.336627 0.904289 O\n0.004574 0.333145 0.605918 O\n0.987099 0.512168 0.863112 O\n0.329998 0.148643 0.375145 O\n0.854174 0.183606 0.364865 O\n0.189503 0.340753 0.861002 O\n0.012901 0.487832 0.363112 O\n0.503210 0.335558 0.612729 O\n0.996975 0.996975 0.903335 O\n0.003378 0.834660 0.619486 O\n0.810497 0.659247 0.361002 O\n0.512168 0.987099 0.863112 O\n0.661243 0.166661 0.622130 O\n0.336627 0.666234 0.904289 O\n0.504981 0.830900 0.619830 O\n0.840976 0.840976 0.116948 O\n0.518964 0.518964 0.370553 O\n0.496790 0.664442 0.112729 O\n0.165340 0.996622 0.119486 O\n0.338757 0.833339 0.122130 O\n0.148643 0.329998 0.375145 O\n0.995426 0.666855 0.105918 O\n0.833339 0.338757 0.122130 O\n0.481036 0.481036 0.870553 O\n0.338711 0.338711 0.108794 O\n0.166661 0.661243 0.622130 O\n0.145826 0.816394 0.864865 O\n0.495019 0.169100 0.119830 O\n0.169100 0.495019 0.119830 O\n0.159024 0.159024 0.616948 O\n",
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"elements": [
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"formula_full": "Li12 Mn6 Sn18 O48",
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{
"id": "mp-556103",
"created_at": "2022-09-04T14:45:26.763178Z",
"structure_string": "Cs18 Ga12 F54\n1.0\n5.556799 -9.624658 0.000000\n5.556799 9.624658 0.000000\n0.000000 0.000000 15.215299\nCs Ga F\n18 12 54\ndirect\n0.680267 0.680267 0.182001 Cs\n0.655395 0.655395 0.499478 Cs\n0.000000 0.680267 0.682001 Cs\n0.319733 0.000000 0.182001 Cs\n0.000000 0.662831 0.352024 Cs\n0.319733 0.319733 0.682001 Cs\n0.344605 0.000000 0.499478 Cs\n0.655395 0.000000 0.999478 Cs\n0.000000 0.344605 0.499478 Cs\n0.662831 0.000000 0.352024 Cs\n0.337169 0.000000 0.852024 Cs\n0.662831 0.662831 0.852024 Cs\n0.680267 0.000000 0.682001 Cs\n0.000000 0.319733 0.182001 Cs\n0.000000 0.337169 0.852024 Cs\n0.344605 0.344605 0.999478 Cs\n0.337169 0.337169 0.352024 Cs\n0.000000 0.655395 0.999478 Cs\n0.000000 0.000000 0.406980 Ga\n0.666667 0.333333 0.274084 Ga\n0.000000 0.000000 0.906980 Ga\n0.333333 0.666667 0.274084 Ga\n0.333333 0.666667 0.584120 Ga\n0.333333 0.666667 0.084120 Ga\n0.666667 0.333333 0.584120 Ga\n0.666667 0.333333 0.774084 Ga\n0.333333 0.666667 0.774084 Ga\n0.000000 0.000000 0.096949 Ga\n0.666667 0.333333 0.084120 Ga\n0.000000 0.000000 0.596949 Ga\n0.186251 0.517455 0.330650 F\n0.201106 0.663616 0.179455 F\n0.516430 0.329619 0.527938 F\n0.186811 0.670381 0.527938 F\n0.851166 0.851166 0.351856 F\n0.798894 0.336384 0.679455 F\n0.148733 0.148733 0.152310 F\n0.798894 0.462510 0.179455 F\n0.482545 0.668796 0.330650 F\n0.000000 0.851166 0.851856 F\n0.813749 0.331204 0.330650 F\n0.331204 0.517455 0.830650 F\n0.663616 0.201106 0.179455 F\n0.663616 0.462510 0.679455 F\n0.517455 0.331204 0.830650 F\n0.851166 0.000000 0.851856 F\n0.186251 0.668796 0.830650 F\n0.329619 0.813189 0.027938 F\n0.462510 0.798894 0.179455 F\n0.537490 0.201106 0.679455 F\n0.000000 0.148733 0.652310 F\n0.336384 0.798894 0.679455 F\n0.000000 0.148834 0.351856 F\n0.851267 0.851267 0.652310 F\n0.537490 0.336384 0.179455 F\n0.130849 0.130849 0.501765 F\n0.668796 0.482545 0.330650 F\n0.329619 0.516430 0.527938 F\n0.851267 0.000000 0.152310 F\n0.483570 0.813189 0.527938 F\n0.670381 0.483570 0.027938 F\n0.000000 0.869151 0.501765 F\n0.148733 0.000000 0.652310 F\n0.331204 0.813749 0.330650 F\n0.186811 0.516430 0.027938 F\n0.000000 0.851267 0.152310 F\n0.483570 0.670381 0.027938 F\n0.869151 0.000000 0.501765 F\n0.148834 0.148834 0.851856 F\n0.462510 0.663616 0.679455 F\n0.869151 0.869151 0.001765 F\n0.517455 0.186251 0.330650 F\n0.670381 0.186811 0.527938 F\n0.516430 0.186811 0.027938 F\n0.336384 0.537490 0.179455 F\n0.482545 0.813749 0.830650 F\n0.000000 0.130849 0.001765 F\n0.201106 0.537490 0.679455 F\n0.813189 0.483570 0.527938 F\n0.130849 0.000000 0.001765 F\n0.668796 0.186251 0.830650 F\n0.148834 0.000000 0.351856 F\n0.813749 0.482545 0.830650 F\n0.813189 0.329619 0.027938 F\n",
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"formula_full": "Cs18 Ga12 F54",
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{
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