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{
"id": "mp-867517",
"created_at": "2022-09-04T14:39:31.882305Z",
"structure_string": "V8 Sn16 H96 C32 O36\n1.0\n12.849004 0.000000 0.000000\n0.000000 13.565765 0.000000\n0.000000 0.000000 13.716361\nV Sn H C O\n8 16 96 32 36\ndirect\n0.476454 0.748332 0.369871 V\n0.523546 0.748332 0.630129 V\n0.976454 0.751668 0.130129 V\n0.023546 0.751668 0.869871 V\n0.523546 0.251668 0.630129 V\n0.476454 0.251668 0.369871 V\n0.023546 0.248332 0.869871 V\n0.976454 0.248332 0.130129 V\n0.130084 0.500000 0.214869 Sn\n0.869916 0.500000 0.785131 Sn\n0.630084 0.000000 0.285131 Sn\n0.369916 0.000000 0.714869 Sn\n0.377814 0.500000 0.301833 Sn\n0.622186 0.500000 0.698167 Sn\n0.877814 0.000000 0.198167 Sn\n0.122186 0.000000 0.801833 Sn\n0.207842 0.743860 0.269326 Sn\n0.792158 0.743860 0.730674 Sn\n0.707842 0.756140 0.230674 Sn\n0.292158 0.756140 0.769326 Sn\n0.792158 0.256140 0.730674 Sn\n0.207842 0.256140 0.269326 Sn\n0.292158 0.243860 0.769326 Sn\n0.707842 0.243860 0.230674 Sn\n0.229639 0.500000 0.042460 H\n0.770361 0.500000 0.957540 H\n0.729639 0.000000 0.457540 H\n0.270361 0.000000 0.542460 H\n0.110350 0.566657 0.029586 H\n0.889650 0.566657 0.970414 H\n0.610350 0.933343 0.470414 H\n0.389650 0.933343 0.529586 H\n0.889650 0.433343 0.970414 H\n0.110350 0.433343 0.029586 H\n0.389650 0.066657 0.529586 H\n0.610350 0.066657 0.470414 H\n0.050695 0.500000 0.396866 H\n0.949305 0.500000 0.603134 H\n0.550695 0.000000 0.103134 H\n0.449305 0.000000 0.896866 H\n0.964672 0.433521 0.317463 H\n0.035328 0.433521 0.682537 H\n0.464672 0.066479 0.182537 H\n0.535328 0.066479 0.817463 H\n0.035328 0.566479 0.682537 H\n0.964672 0.566479 0.317463 H\n0.535328 0.933521 0.817463 H\n0.464672 0.933521 0.182537 H\n0.376479 0.500000 0.104083 H\n0.623521 0.500000 0.895917 H\n0.876479 0.000000 0.395917 H\n0.123521 0.000000 0.604083 H\n0.488206 0.434213 0.147405 H\n0.511794 0.434213 0.852595 H\n0.988206 0.065787 0.352595 H\n0.011794 0.065787 0.647405 H\n0.511794 0.565787 0.852595 H\n0.488206 0.565787 0.147405 H\n0.011794 0.934213 0.647405 H\n0.988206 0.934213 0.352595 H\n0.263773 0.500000 0.467418 H\n0.736227 0.500000 0.532582 H\n0.763773 0.000000 0.032582 H\n0.236227 0.000000 0.967418 H\n0.383294 0.565859 0.487443 H\n0.616706 0.565859 0.512557 H\n0.883294 0.934141 0.012557 H\n0.116706 0.934141 0.987443 H\n0.616706 0.434141 0.512557 H\n0.383294 0.434141 0.487443 H\n0.116706 0.065859 0.987443 H\n0.883294 0.065859 0.012557 H\n0.304331 0.771629 0.097103 H\n0.695669 0.771629 0.902897 H\n0.804331 0.728371 0.402897 H\n0.195669 0.728371 0.597103 H\n0.695669 0.228371 0.902897 H\n0.304331 0.228371 0.097103 H\n0.195669 0.271629 0.597103 H\n0.804331 0.271629 0.402897 H\n0.306671 0.885043 0.164324 H\n0.693329 0.885043 0.835676 H\n0.806671 0.614957 0.335676 H\n0.193329 0.614957 0.664324 H\n0.693329 0.114957 0.835676 H\n0.306671 0.114957 0.164324 H\n0.193329 0.385043 0.664324 H\n0.806671 0.385043 0.335676 H\n0.191041 0.848624 0.101107 H\n0.808959 0.848624 0.898893 H\n0.691041 0.651376 0.398893 H\n0.308959 0.651376 0.601107 H\n0.808959 0.151376 0.898893 H\n0.191041 0.151376 0.101107 H\n0.308959 0.348624 0.601107 H\n0.691041 0.348624 0.398893 H\n0.110693 0.713831 0.441736 H\n0.889307 0.713831 0.558264 H\n0.610693 0.786169 0.058264 H\n0.389307 0.786169 0.941736 H\n0.889307 0.286169 0.558264 H\n0.110693 0.286169 0.441736 H\n0.389307 0.213831 0.941736 H\n0.610693 0.213831 0.058264 H\n0.037973 0.802041 0.373171 H\n0.962027 0.802041 0.626829 H\n0.537973 0.697959 0.126829 H\n0.462027 0.697959 0.873171 H\n0.962027 0.197959 0.626829 H\n0.037973 0.197959 0.373171 H\n0.462027 0.302041 0.873171 H\n0.537973 0.302041 0.126829 H\n0.154251 0.839379 0.435964 H\n0.845749 0.839379 0.564036 H\n0.654251 0.660621 0.064036 H\n0.345749 0.660621 0.935964 H\n0.845749 0.160621 0.564036 H\n0.154251 0.160621 0.435964 H\n0.345749 0.339379 0.935964 H\n0.654251 0.339379 0.064036 H\n0.146301 0.500000 0.059293 C\n0.853699 0.500000 0.940707 C\n0.646301 0.000000 0.440707 C\n0.353699 0.000000 0.559293 C\n0.012056 0.500000 0.325633 C\n0.987944 0.500000 0.674367 C\n0.512056 0.000000 0.174367 C\n0.487944 0.000000 0.825633 C\n0.440307 0.500000 0.156732 C\n0.559693 0.500000 0.843268 C\n0.940307 0.000000 0.343268 C\n0.059693 0.000000 0.656732 C\n0.348022 0.500000 0.455484 C\n0.651978 0.500000 0.544516 C\n0.848022 0.000000 0.044516 C\n0.151978 0.000000 0.955484 C\n0.258459 0.822421 0.142035 C\n0.741541 0.822421 0.857965 C\n0.758459 0.677579 0.357965 C\n0.241541 0.677579 0.642035 C\n0.741541 0.177579 0.857965 C\n0.258459 0.177579 0.142035 C\n0.241541 0.322421 0.642035 C\n0.758459 0.322421 0.357965 C\n0.116092 0.779715 0.395707 C\n0.883908 0.779715 0.604293 C\n0.616092 0.720285 0.104293 C\n0.383908 0.720285 0.895707 C\n0.883908 0.220285 0.604293 C\n0.116092 0.220285 0.395707 C\n0.383908 0.279715 0.895707 C\n0.616092 0.279715 0.104293 C\n0.246909 0.597890 0.265303 O\n0.753091 0.597890 0.734697 O\n0.746909 0.902110 0.234697 O\n0.253091 0.902110 0.765303 O\n0.753091 0.402110 0.734697 O\n0.246909 0.402110 0.265303 O\n0.253091 0.097890 0.765303 O\n0.746909 0.097890 0.234697 O\n0.351004 0.784175 0.345386 O\n0.648996 0.784175 0.654614 O\n0.851004 0.715825 0.154614 O\n0.148996 0.715825 0.845386 O\n0.648996 0.215825 0.654614 O\n0.351004 0.215825 0.345386 O\n0.148996 0.284175 0.845386 O\n0.851004 0.284175 0.154614 O\n0.492502 0.630825 0.330965 O\n0.507498 0.630825 0.669035 O\n0.992502 0.869175 0.169035 O\n0.007498 0.869175 0.830965 O\n0.507498 0.369175 0.669035 O\n0.492502 0.369175 0.330965 O\n0.007498 0.130825 0.830965 O\n0.992502 0.130825 0.169035 O\n0.567827 0.821711 0.308070 O\n0.432173 0.821711 0.691930 O\n0.067827 0.678289 0.191930 O\n0.932173 0.678289 0.808070 O\n0.432173 0.178289 0.691930 O\n0.567827 0.178289 0.308070 O\n0.932173 0.321711 0.808070 O\n0.067827 0.321711 0.191930 O\n0.500000 0.756584 0.500000 O\n0.000000 0.743416 0.000000 O\n0.500000 0.243416 0.500000 O\n0.000000 0.256584 0.000000 O\n",
"nsites": 188,
"nelements": 5,
"elements": [
"V",
"Sn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sn-V",
"density": 2.3364107814941835,
"density_atomic": 0.07863306219983024,
"volume": 2390.851821619709,
"volume_molar": 7.658535216008669,
"formula_full": "V8 Sn16 H96 C32 O36",
"formula_reduced": "V2Sn4H24C8O9",
"formula_anonymous": "A2B4C8D9E24",
"energy": -1068.09469744,
"energy_per_atom": -5.681354773617021,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -1029.76269744,
"band_gap": 3.1644,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0031013,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.127000Z",
"spacegroup": 58
},
{
"id": "mp-1077695",
"created_at": "2022-09-04T14:41:35.767605Z",
"structure_string": "Sr12 Ca20 Ti4 Mn28 O80\n1.0\n-0.003886 -0.001310 10.998933\n11.198979 -0.007151 -0.003934\n-5.606807 15.602226 -5.499214\nSr Ca Ti Mn O\n12 20 4 28 80\ndirect\n0.311332 0.561016 0.609875 Sr\n0.805944 0.057606 0.606867 Sr\n0.806302 0.560276 0.609566 Sr\n0.197953 0.438120 0.388300 Sr\n0.200165 0.440396 0.891302 Sr\n0.697445 0.937495 0.386699 Sr\n0.058356 0.296675 0.607659 Sr\n0.059727 0.801182 0.609936 Sr\n0.559357 0.299893 0.609997 Sr\n0.446928 0.203265 0.888564 Sr\n0.947197 0.197199 0.386612 Sr\n0.947201 0.202009 0.889027 Sr\n0.306250 0.067017 0.111139 Ca\n0.305156 0.059859 0.602787 Ca\n0.312186 0.567911 0.111097 Ca\n0.805171 0.068560 0.109725 Ca\n0.803135 0.562064 0.111775 Ca\n0.198288 0.934412 0.392750 Ca\n0.194674 0.936619 0.892025 Ca\n0.699755 0.436371 0.392695 Ca\n0.695798 0.433433 0.893335 Ca\n0.697985 0.937452 0.890486 Ca\n0.055420 0.292743 0.109552 Ca\n0.058883 0.796252 0.110195 Ca\n0.554984 0.296072 0.109980 Ca\n0.550649 0.792873 0.109768 Ca\n0.556347 0.794020 0.605899 Ca\n0.450209 0.206742 0.392803 Ca\n0.448270 0.706391 0.393619 Ca\n0.441981 0.701221 0.891878 Ca\n0.951512 0.706387 0.392938 Ca\n0.949530 0.707452 0.894292 Ca\n0.007624 0.000623 0.002950 Ti\n0.007374 0.505714 0.006193 Ti\n0.503970 0.998656 0.998680 Ti\n0.754918 0.749491 0.001969 Ti\n0.005581 0.995923 0.497033 Mn\n0.002461 0.499567 0.497133 Mn\n0.502861 0.998006 0.498138 Mn\n0.506856 0.500928 0.003099 Mn\n0.504567 0.500922 0.497619 Mn\n0.256057 0.251607 0.003327 Mn\n0.254461 0.247613 0.496241 Mn\n0.256291 0.753312 0.003081 Mn\n0.256968 0.750614 0.499317 Mn\n0.756369 0.250827 0.002683 Mn\n0.752390 0.248993 0.497101 Mn\n0.753246 0.746262 0.497088 Mn\n0.111019 0.089843 0.247446 Mn\n0.111817 0.092477 0.749809 Mn\n0.110121 0.598654 0.249585 Mn\n0.111252 0.599214 0.750269 Mn\n0.604748 0.096868 0.245602 Mn\n0.603326 0.091988 0.745823 Mn\n0.609674 0.593176 0.251515 Mn\n0.616489 0.603857 0.754887 Mn\n0.360306 0.403899 0.249597 Mn\n0.365360 0.403471 0.749958 Mn\n0.355907 0.906010 0.252771 Mn\n0.366716 0.904949 0.750095 Mn\n0.856322 0.406884 0.251120 Mn\n0.860136 0.409885 0.756311 Mn\n0.860254 0.899812 0.244759 Mn\n0.859298 0.900500 0.750405 Mn\n0.127948 0.116928 0.491386 O\n0.126800 0.120051 0.990431 O\n0.121214 0.624067 0.488976 O\n0.122320 0.626126 0.990882 O\n0.619204 0.121306 0.488699 O\n0.627404 0.117075 0.991968 O\n0.620883 0.617026 0.483806 O\n0.627219 0.623494 0.986407 O\n0.134926 0.384785 0.016192 O\n0.131265 0.377232 0.505126 O\n0.138948 0.882681 0.014758 O\n0.137346 0.880225 0.507656 O\n0.639769 0.376635 0.014046 O\n0.628492 0.377161 0.501544 O\n0.641138 0.881297 0.018316 O\n0.626871 0.871913 0.504919 O\n0.372662 0.115075 0.488208 O\n0.374798 0.113006 0.990034 O\n0.378247 0.622327 0.487966 O\n0.375668 0.628895 0.995318 O\n0.876260 0.118162 0.492707 O\n0.874925 0.116897 0.991894 O\n0.871144 0.615903 0.485577 O\n0.873747 0.615875 0.984385 O\n0.383505 0.380138 0.015531 O\n0.384127 0.378520 0.505135 O\n0.388804 0.883812 0.014092 O\n0.385722 0.882873 0.511529 O\n0.885019 0.386477 0.013521 O\n0.878714 0.379341 0.503024 O\n0.892678 0.886041 0.017603 O\n0.883354 0.874682 0.503344 O\n0.085661 0.094420 0.128465 O\n0.079730 0.078142 0.632972 O\n0.074197 0.597863 0.127847 O\n0.070260 0.583381 0.632861 O\n0.575367 0.093992 0.129473 O\n0.574670 0.082183 0.630370 O\n0.583323 0.595500 0.138061 O\n0.574999 0.591326 0.630852 O\n0.439935 0.410154 0.364442 O\n0.444325 0.413189 0.865194 O\n0.438888 0.909314 0.367425 O\n0.459022 0.906429 0.874793 O\n0.939002 0.415754 0.365396 O\n0.947789 0.414618 0.871492 O\n0.948118 0.906753 0.366854 O\n0.951804 0.908442 0.874582 O\n0.338644 0.288855 0.140263 O\n0.326239 0.295877 0.632634 O\n0.332489 0.793548 0.141965 O\n0.326680 0.791756 0.627806 O\n0.837011 0.293173 0.141179 O\n0.822563 0.309600 0.639644 O\n0.834864 0.775281 0.125421 O\n0.818954 0.794268 0.626554 O\n0.194954 0.200741 0.367776 O\n0.189204 0.204623 0.862039 O\n0.200463 0.710954 0.370835 O\n0.198868 0.711572 0.861943 O\n0.686145 0.199437 0.360466 O\n0.685969 0.205060 0.858980 O\n0.693945 0.700922 0.366704 O\n0.709699 0.724576 0.875499 O\n0.422401 0.072229 0.249756 O\n0.423015 0.076902 0.742301 O\n0.427691 0.572724 0.249587 O\n0.434800 0.571683 0.758375 O\n0.923855 0.068109 0.239875 O\n0.933796 0.068986 0.749188 O\n0.922557 0.568956 0.249506 O\n0.938435 0.576557 0.759564 O\n0.180196 0.423736 0.241076 O\n0.185935 0.437659 0.750459 O\n0.176299 0.915828 0.249411 O\n0.186285 0.935451 0.759826 O\n0.672389 0.420979 0.249070 O\n0.686218 0.432391 0.759938 O\n0.671986 0.931186 0.240363 O\n0.672405 0.929365 0.751194 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.202693368316238,
"density_atomic": 0.07494884401209616,
"volume": 1921.3104871472003,
"volume_molar": 8.035001525878203,
"formula_full": "Sr12 Ca20 Ti4 Mn28 O80",
"formula_reduced": "Sr3Ca5TiMn7O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1130.99426498,
"energy_per_atom": -7.854126840138889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1029.33026498,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.5852959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.584000Z",
"spacegroup": 1
},
{
"id": "mp-24733",
"created_at": "2022-09-04T14:39:43.388974Z",
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"id": "mp-1247573",
"created_at": "2022-09-04T14:46:40.925368Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O80\n1.0\n11.077813 -0.028278 -0.167817\n-0.036263 15.561633 -0.043267\n-0.164800 -0.026235 11.220544\nSr Ca Ti Mn O\n4 28 4 28 80\ndirect\n0.998886 0.114412 0.516849 Sr\n0.511589 0.377688 0.001766 Sr\n0.247221 0.385911 0.247908 Sr\n0.229161 0.123868 0.243620 Sr\n0.980286 0.121015 0.020776 Ca\n0.992284 0.614149 0.516238 Ca\n0.982893 0.615772 0.020034 Ca\n0.539466 0.129977 0.478131 Ca\n0.546279 0.121103 0.983302 Ca\n0.546088 0.629820 0.481456 Ca\n0.549634 0.628184 0.978667 Ca\n0.515780 0.375067 0.482599 Ca\n0.526875 0.870790 0.987870 Ca\n0.516945 0.870292 0.476688 Ca\n0.963593 0.385192 0.007931 Ca\n0.955497 0.387047 0.508948 Ca\n0.956872 0.878419 0.005721 Ca\n0.952740 0.880705 0.514551 Ca\n0.236653 0.397763 0.743089 Ca\n0.239227 0.882633 0.283923 Ca\n0.236035 0.891916 0.751539 Ca\n0.760684 0.385709 0.255838 Ca\n0.773799 0.374189 0.767362 Ca\n0.747472 0.867689 0.255290 Ca\n0.747423 0.869991 0.752584 Ca\n0.227828 0.114049 0.739457 Ca\n0.226623 0.619924 0.245978 Ca\n0.224788 0.619690 0.740009 Ca\n0.769374 0.115879 0.250350 Ca\n0.778285 0.122720 0.754412 Ca\n0.779008 0.622126 0.253535 Ca\n0.783609 0.621311 0.756078 Ca\n0.989165 0.990376 0.266275 Ti\n0.245973 0.974003 0.025207 Ti\n0.259570 0.244501 0.944124 Ti\n0.984500 0.253229 0.278431 Ti\n0.992198 0.995429 0.758634 Mn\n0.998888 0.498405 0.259815 Mn\n0.998387 0.497438 0.757211 Mn\n0.503269 0.992125 0.227067 Mn\n0.504696 0.986305 0.726869 Mn\n0.506120 0.503520 0.235813 Mn\n0.502839 0.487799 0.731724 Mn\n0.245957 0.998733 0.517829 Mn\n0.232859 0.517422 0.017040 Mn\n0.244508 0.503923 0.514698 Mn\n0.749680 0.999314 0.993651 Mn\n0.737393 0.001664 0.499432 Mn\n0.747872 0.501985 0.998579 Mn\n0.743085 0.503224 0.501280 Mn\n0.272674 0.249280 0.469683 Mn\n0.271200 0.739043 0.949998 Mn\n0.272277 0.739089 0.463364 Mn\n0.755908 0.247509 0.005599 Mn\n0.745395 0.249626 0.509608 Mn\n0.758577 0.747869 0.001854 Mn\n0.754954 0.747893 0.503996 Mn\n0.997067 0.252539 0.767439 Mn\n0.996973 0.751037 0.268207 Mn\n0.999881 0.754746 0.763439 Mn\n0.522727 0.252673 0.252267 Mn\n0.506909 0.253722 0.757262 Mn\n0.507985 0.745333 0.246298 Mn\n0.509958 0.745679 0.749143 Mn\n0.594399 0.248113 0.098536 O\n0.568116 0.255417 0.592863 O\n0.594651 0.755196 0.092163 O\n0.587653 0.756902 0.591516 O\n0.403603 0.204437 0.351167 O\n0.392300 0.188361 0.875334 O\n0.399140 0.677693 0.352249 O\n0.400626 0.676768 0.851224 O\n0.906460 0.237627 0.413489 O\n0.904339 0.238773 0.920231 O\n0.904921 0.735913 0.421553 O\n0.909563 0.737522 0.918934 O\n0.148776 0.253897 0.324623 O\n0.176621 0.256608 0.797036 O\n0.165665 0.750645 0.310387 O\n0.172976 0.755883 0.792019 O\n0.655229 0.218694 0.349368 O\n0.657564 0.228592 0.858052 O\n0.658232 0.728830 0.354002 O\n0.660460 0.726443 0.853479 O\n0.860911 0.266823 0.153283 O\n0.863034 0.269004 0.652378 O\n0.861012 0.773425 0.150448 O\n0.858849 0.775794 0.650371 O\n0.354995 0.518795 0.143216 O\n0.350884 0.514986 0.660159 O\n0.362716 0.034153 0.115726 O\n0.347922 0.006178 0.661569 O\n0.853876 0.487605 0.139629 O\n0.848699 0.482120 0.643671 O\n0.865482 0.976427 0.154259 O\n0.839457 0.981703 0.642393 O\n0.156719 0.005015 0.366663 O\n0.196770 0.009680 0.878853 O\n0.162270 0.506699 0.363565 O\n0.160168 0.506842 0.861860 O\n0.633651 0.022586 0.348964 O\n0.626074 0.025463 0.834231 O\n0.637517 0.526415 0.352567 O\n0.628797 0.517334 0.846605 O\n0.886142 0.009795 0.396329 O\n0.896589 0.014965 0.899967 O\n0.888304 0.514854 0.396136 O\n0.889845 0.513825 0.892094 O\n0.097851 0.476123 0.120655 O\n0.096460 0.474971 0.619473 O\n0.114102 0.967095 0.121225 O\n0.097740 0.975132 0.624626 O\n0.605229 0.504253 0.093759 O\n0.587559 0.497305 0.584346 O\n0.604967 0.989823 0.083806 O\n0.582258 0.994606 0.576199 O\n0.983252 0.375926 0.293430 O\n0.995957 0.373087 0.798256 O\n0.002240 0.873429 0.303708 O\n0.006603 0.876980 0.803495 O\n0.482679 0.375819 0.268156 O\n0.447988 0.377339 0.788412 O\n0.456158 0.871229 0.275578 O\n0.472371 0.872586 0.786880 O\n0.995074 0.122608 0.235990 O\n0.007340 0.125496 0.737776 O\n0.998326 0.628396 0.229994 O\n0.999867 0.631128 0.725456 O\n0.175076 0.177462 0.040103 O\n0.232434 0.130531 0.533971 O\n0.197221 0.641365 0.038159 O\n0.209888 0.630461 0.534824 O\n0.758503 0.121746 0.038575 O\n0.746941 0.125706 0.542606 O\n0.760484 0.628056 0.035428 O\n0.754546 0.625634 0.544133 O\n0.299952 0.378803 0.498620 O\n0.287990 0.348217 0.014658 O\n0.296080 0.872940 0.492735 O\n0.303714 0.864529 0.004322 O\n0.737765 0.375563 0.467086 O\n0.746985 0.373333 0.976683 O\n0.739134 0.874213 0.465508 O\n0.745894 0.874336 0.961356 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.8488750138511585,
"density_atomic": 0.07446316808668049,
"volume": 1933.8419744963528,
"volume_molar": 8.087408734731504,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O80",
"formula_reduced": "SrCa7TiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1130.54997389,
"energy_per_atom": -7.851041485347222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1028.88597389,
"band_gap": 0.1164999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 116.0000009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.939000Z",
"spacegroup": 1
},
{
"id": "mp-1076207",
"created_at": "2022-09-04T14:39:08.164046Z",
"structure_string": "Ca28 Mg4 Ti4 Mn28 O80\n1.0\n-0.024648 -0.057951 10.914664\n11.155274 0.014015 -0.024895\n-5.545438 15.023059 -5.524998\nCa Mg Ti Mn O\n28 4 4 28 80\ndirect\n0.306147 0.064840 0.605844 Ca\n0.309064 0.565163 0.608139 Ca\n0.807719 0.062112 0.605119 Ca\n0.802092 0.560472 0.109675 Ca\n0.806839 0.564761 0.608838 Ca\n0.195724 0.432206 0.390050 Ca\n0.203321 0.435512 0.895736 Ca\n0.194116 0.936386 0.388177 Ca\n0.190147 0.941622 0.893163 Ca\n0.694501 0.433201 0.391602 Ca\n0.686422 0.430357 0.889637 Ca\n0.690172 0.934116 0.389568 Ca\n0.692378 0.940768 0.889796 Ca\n0.055799 0.293584 0.111726 Ca\n0.051503 0.290181 0.605968 Ca\n0.056623 0.795144 0.608921 Ca\n0.555535 0.299666 0.111200 Ca\n0.557147 0.293511 0.606823 Ca\n0.547554 0.781109 0.112952 Ca\n0.557077 0.792473 0.607573 Ca\n0.441167 0.203292 0.386618 Ca\n0.444733 0.210019 0.892410 Ca\n0.444718 0.707067 0.388060 Ca\n0.432759 0.701195 0.885701 Ca\n0.939128 0.203442 0.386997 Ca\n0.945487 0.199034 0.890769 Ca\n0.953138 0.707395 0.391306 Ca\n0.947513 0.704925 0.890087 Ca\n0.282819 0.084886 0.123819 Mg\n0.276293 0.584585 0.119754 Mg\n0.778031 0.089553 0.121826 Mg\n0.032118 0.785308 0.124084 Mg\n0.013699 0.996718 0.008357 Ti\n0.005165 0.500107 0.996644 Ti\n0.504497 0.002138 0.002389 Ti\n0.758273 0.757765 0.003478 Ti\n0.004825 0.996194 0.496381 Mn\n0.008260 0.500157 0.499793 Mn\n0.503799 0.997714 0.497483 Mn\n0.505082 0.499581 0.000676 Mn\n0.507572 0.499186 0.498839 Mn\n0.260489 0.251692 0.005657 Mn\n0.254353 0.250927 0.498637 Mn\n0.261653 0.751964 0.001975 Mn\n0.259285 0.750173 0.500514 Mn\n0.758621 0.245086 0.000934 Mn\n0.755526 0.248486 0.498262 Mn\n0.755471 0.746685 0.497796 Mn\n0.091886 0.088134 0.245207 Mn\n0.107541 0.101393 0.750921 Mn\n0.108412 0.599912 0.250256 Mn\n0.105793 0.590367 0.750352 Mn\n0.594637 0.088931 0.245781 Mn\n0.610446 0.099738 0.748963 Mn\n0.598140 0.595505 0.247179 Mn\n0.615597 0.592927 0.752164 Mn\n0.355394 0.407104 0.246233 Mn\n0.355783 0.401155 0.748237 Mn\n0.339561 0.900747 0.240866 Mn\n0.364167 0.911224 0.751262 Mn\n0.858773 0.406105 0.251331 Mn\n0.858405 0.399392 0.750472 Mn\n0.850667 0.907378 0.245808 Mn\n0.864203 0.905001 0.750619 Mn\n0.122531 0.121305 0.488752 O\n0.117262 0.129577 0.984664 O\n0.124791 0.618334 0.482832 O\n0.121997 0.625122 0.980498 O\n0.619620 0.117678 0.483315 O\n0.619912 0.123308 0.979580 O\n0.623410 0.617231 0.483434 O\n0.624207 0.636146 0.988019 O\n0.164794 0.400022 0.034185 O\n0.140383 0.383351 0.518224 O\n0.179002 0.911737 0.026224 O\n0.139998 0.881322 0.517427 O\n0.643341 0.377484 0.009591 O\n0.639829 0.381019 0.516931 O\n0.678379 0.907934 0.028456 O\n0.636592 0.879066 0.512822 O\n0.371958 0.117632 0.487763 O\n0.371549 0.108784 0.981721 O\n0.373707 0.615378 0.481459 O\n0.368157 0.614804 0.979793 O\n0.869658 0.111458 0.480817 O\n0.873604 0.101772 0.989339 O\n0.872173 0.613330 0.478930 O\n0.868161 0.598617 0.979802 O\n0.392867 0.370947 0.011733 O\n0.387674 0.383867 0.513567 O\n0.412502 0.872791 0.016589 O\n0.389988 0.885560 0.517534 O\n0.898343 0.376528 0.017173 O\n0.888329 0.383682 0.514630 O\n0.933385 0.860875 0.026255 O\n0.884154 0.878052 0.507263 O\n0.101047 0.106669 0.133149 O\n0.073728 0.092174 0.632122 O\n0.090148 0.612772 0.129860 O\n0.081520 0.599749 0.629438 O\n0.594318 0.105530 0.128698 O\n0.581267 0.094740 0.631866 O\n0.593173 0.587443 0.133095 O\n0.582030 0.597899 0.629150 O\n0.452213 0.401480 0.368465 O\n0.447248 0.406390 0.866016 O\n0.438957 0.906173 0.367854 O\n0.465786 0.900561 0.873955 O\n0.954175 0.399655 0.370575 O\n0.969175 0.396673 0.875546 O\n0.955736 0.904715 0.368332 O\n0.960918 0.904095 0.876004 O\n0.340068 0.264170 0.130433 O\n0.329613 0.287851 0.632173 O\n0.338175 0.761734 0.127531 O\n0.336580 0.781768 0.630510 O\n0.825717 0.272622 0.129377 O\n0.832456 0.277335 0.627217 O\n0.848710 0.770524 0.130694 O\n0.835948 0.782994 0.627706 O\n0.194119 0.211462 0.369179 O\n0.197077 0.214698 0.869895 O\n0.200137 0.721209 0.371245 O\n0.203304 0.726547 0.871683 O\n0.694960 0.216437 0.368508 O\n0.707945 0.210210 0.867906 O\n0.679166 0.711167 0.364998 O\n0.714829 0.728267 0.876656 O\n0.400097 0.074975 0.238664 O\n0.428639 0.087600 0.750908 O\n0.406826 0.581659 0.236525 O\n0.423923 0.565595 0.749843 O\n0.897440 0.082371 0.237429 O\n0.925673 0.081460 0.749794 O\n0.921596 0.575890 0.249065 O\n0.917037 0.575260 0.750462 O\n0.169014 0.427801 0.249615 O\n0.174651 0.415468 0.750635 O\n0.147432 0.908901 0.239678 O\n0.176735 0.939649 0.751857 O\n0.669274 0.437034 0.251227 O\n0.669099 0.415433 0.752119 O\n0.662281 0.916498 0.248123 O\n0.676024 0.936515 0.749495 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mg-Mn-O-Ti",
"density": 3.8450120356208535,
"density_atomic": 0.07884320072966014,
"volume": 1826.409870062878,
"volume_molar": 7.63812314095275,
"formula_full": "Ca28 Mg4 Ti4 Mn28 O80",
"formula_reduced": "Ca7MgTiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1130.30321861,
"energy_per_atom": -7.849327907013889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1028.63921861,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.5892299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.471000Z",
"spacegroup": 1
},
{
"id": "mp-1247599",
"created_at": "2022-09-04T14:45:39.813826Z",
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{
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"structure_string": "Sr16 Ca16 Ti4 Mn28 O80\n1.0\n-0.007829 -0.007498 11.043066\n11.233300 -0.006289 -0.007877\n-5.620583 15.708383 -5.527803\nSr Ca Ti Mn O\n16 16 4 28 80\ndirect\n0.309673 0.561219 0.610491 Sr\n0.806735 0.058112 0.607914 Sr\n0.806978 0.560751 0.610336 Sr\n0.197502 0.439133 0.388852 Sr\n0.199446 0.440611 0.891086 Sr\n0.697231 0.439379 0.388482 Sr\n0.698454 0.938238 0.387926 Sr\n0.698079 0.938965 0.889819 Sr\n0.058798 0.297257 0.608796 Sr\n0.059906 0.801385 0.609965 Sr\n0.558404 0.300579 0.610208 Sr\n0.557169 0.799517 0.609157 Sr\n0.446678 0.199628 0.388835 Sr\n0.446751 0.202437 0.888371 Sr\n0.948692 0.197509 0.388144 Sr\n0.946943 0.201429 0.889283 Sr\n0.305657 0.065815 0.109107 Ca\n0.305690 0.060044 0.603822 Ca\n0.310528 0.566352 0.109999 Ca\n0.805824 0.067816 0.109872 Ca\n0.803585 0.562622 0.110986 Ca\n0.198816 0.934892 0.393528 Ca\n0.195997 0.935655 0.891335 Ca\n0.695477 0.434825 0.892398 Ca\n0.055920 0.292578 0.108846 Ca\n0.059337 0.795124 0.109570 Ca\n0.555979 0.295388 0.107753 Ca\n0.551227 0.793168 0.109018 Ca\n0.447766 0.706249 0.393660 Ca\n0.442370 0.701328 0.891854 Ca\n0.951471 0.706767 0.393100 Ca\n0.950333 0.705878 0.893861 Ca\n0.008224 0.000167 0.002954 Ti\n0.006525 0.504425 0.005123 Ti\n0.502684 0.998832 0.999455 Ti\n0.754077 0.748568 0.002077 Ti\n0.006092 0.996651 0.497747 Mn\n0.003670 0.500257 0.498596 Mn\n0.503078 0.998723 0.498592 Mn\n0.506010 0.500583 0.002295 Mn\n0.504477 0.501310 0.499474 Mn\n0.255933 0.251532 0.002875 Mn\n0.254104 0.248061 0.497895 Mn\n0.255586 0.752150 0.001985 Mn\n0.255142 0.750234 0.498699 Mn\n0.756407 0.252069 0.003167 Mn\n0.754411 0.249654 0.499542 Mn\n0.754910 0.748166 0.498725 Mn\n0.108164 0.091162 0.246859 Mn\n0.112120 0.095028 0.749651 Mn\n0.109634 0.599035 0.248875 Mn\n0.111094 0.599681 0.750692 Mn\n0.607138 0.092900 0.244340 Mn\n0.606595 0.098301 0.747281 Mn\n0.608982 0.595596 0.248868 Mn\n0.614498 0.598690 0.754806 Mn\n0.357585 0.405317 0.248844 Mn\n0.364175 0.403023 0.750805 Mn\n0.356387 0.901662 0.250102 Mn\n0.361201 0.904047 0.750316 Mn\n0.860165 0.405333 0.249472 Mn\n0.861296 0.407682 0.755701 Mn\n0.860859 0.899521 0.245951 Mn\n0.866296 0.902101 0.751664 Mn\n0.127849 0.116351 0.491485 O\n0.127025 0.118514 0.990904 O\n0.120786 0.623449 0.488472 O\n0.121820 0.625380 0.990290 O\n0.623307 0.121046 0.492101 O\n0.625204 0.120326 0.994396 O\n0.621100 0.622478 0.488316 O\n0.627859 0.623415 0.988299 O\n0.134109 0.384236 0.015256 O\n0.132217 0.377108 0.506654 O\n0.137445 0.881425 0.013599 O\n0.136613 0.880568 0.507918 O\n0.640456 0.378270 0.013784 O\n0.630544 0.378300 0.505205 O\n0.639078 0.879794 0.015958 O\n0.628383 0.874328 0.503187 O\n0.371469 0.114658 0.490628 O\n0.374424 0.113455 0.991325 O\n0.375215 0.621290 0.487778 O\n0.374781 0.628188 0.993059 O\n0.877203 0.118086 0.492610 O\n0.877944 0.119903 0.993903 O\n0.875264 0.621142 0.489211 O\n0.875789 0.617818 0.987358 O\n0.383545 0.379853 0.014666 O\n0.381953 0.379414 0.506805 O\n0.387939 0.882998 0.014235 O\n0.381116 0.882432 0.507549 O\n0.885938 0.387774 0.013906 O\n0.881889 0.379888 0.506053 O\n0.890844 0.883770 0.015120 O\n0.884165 0.876516 0.504442 O\n0.081762 0.091578 0.128352 O\n0.080449 0.080964 0.633613 O\n0.074627 0.596994 0.127325 O\n0.073034 0.585077 0.634105 O\n0.577445 0.091792 0.130034 O\n0.573498 0.083335 0.631508 O\n0.581133 0.598197 0.137302 O\n0.575309 0.585210 0.633251 O\n0.437752 0.414854 0.363423 O\n0.444850 0.411797 0.864917 O\n0.439559 0.910541 0.365382 O\n0.450932 0.907480 0.875424 O\n0.938178 0.414918 0.364511 O\n0.946079 0.415535 0.872448 O\n0.947857 0.906260 0.367297 O\n0.950303 0.908494 0.874490 O\n0.334802 0.289007 0.140226 O\n0.326580 0.293980 0.635733 O\n0.329440 0.789078 0.139999 O\n0.321646 0.792822 0.628444 O\n0.838345 0.291376 0.140536 O\n0.825868 0.305469 0.640208 O\n0.832154 0.778470 0.125820 O\n0.823677 0.796988 0.630414 O\n0.188264 0.199422 0.365169 O\n0.189422 0.204733 0.862107 O\n0.198343 0.710849 0.369407 O\n0.195514 0.711760 0.861885 O\n0.686128 0.193357 0.359249 O\n0.687730 0.208096 0.860884 O\n0.693501 0.696959 0.363876 O\n0.706066 0.713267 0.875441 O\n0.424587 0.062245 0.241642 O\n0.427284 0.071260 0.743661 O\n0.429721 0.572331 0.248650 O\n0.432964 0.571094 0.758403 O\n0.924491 0.067340 0.240573 O\n0.937298 0.069643 0.750241 O\n0.924112 0.568433 0.248550 O\n0.938384 0.574502 0.759117 O\n0.179504 0.424545 0.240927 O\n0.185705 0.438379 0.751218 O\n0.178840 0.921659 0.248440 O\n0.183344 0.936418 0.759573 O\n0.674644 0.426370 0.240752 O\n0.686278 0.430708 0.758755 O\n0.673833 0.929284 0.240480 O\n0.686556 0.943842 0.751965 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.307729601256873,
"density_atomic": 0.0739307553020124,
"volume": 1947.768549255986,
"volume_molar": 8.145650258000376,
"formula_full": "Sr16 Ca16 Ti4 Mn28 O80",
"formula_reduced": "Sr4Ca4TiMn7O20",
"formula_anonymous": "AB4C4D7E20",
"energy": -1129.13615259,
"energy_per_atom": -7.841223281874999,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1027.47215259,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.5522249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.597000Z",
"spacegroup": 1
},
{
"id": "mp-560013",
"created_at": "2022-09-04T14:48:13.196280Z",
"structure_string": "K8 Mo16 P24 O96\n1.0\n9.376176 0.000000 0.000000\n0.000000 12.503608 0.000000\n0.000000 0.000000 18.007556\nK Mo P O\n8 16 24 96\ndirect\n0.333022 0.750000 0.900668 K\n0.833022 0.750000 0.599332 K\n0.666978 0.250000 0.099332 K\n0.159360 0.250000 0.920795 K\n0.340640 0.750000 0.420795 K\n0.166978 0.250000 0.400668 K\n0.840640 0.750000 0.079205 K\n0.659360 0.250000 0.579205 K\n0.527042 0.399679 0.875334 Mo\n0.470531 0.600564 0.621527 Mo\n0.472958 0.899679 0.124666 Mo\n0.027042 0.100321 0.624666 Mo\n0.529469 0.100564 0.378473 Mo\n0.472958 0.600321 0.124666 Mo\n0.970531 0.600564 0.878473 Mo\n0.972958 0.899679 0.375334 Mo\n0.027042 0.399679 0.624666 Mo\n0.470531 0.899436 0.621527 Mo\n0.527042 0.100321 0.875334 Mo\n0.972958 0.600321 0.375334 Mo\n0.029469 0.100564 0.121527 Mo\n0.529469 0.399436 0.378473 Mo\n0.970531 0.899436 0.878473 Mo\n0.029469 0.399436 0.121527 Mo\n0.247320 0.498680 0.484639 P\n0.129969 0.868648 0.198258 P\n0.370031 0.368648 0.698258 P\n0.139664 0.630024 0.705948 P\n0.370031 0.131352 0.698258 P\n0.870031 0.368648 0.801742 P\n0.139664 0.869976 0.705948 P\n0.247320 0.001320 0.484639 P\n0.252680 0.998680 0.984639 P\n0.747320 0.498680 0.015361 P\n0.639664 0.630024 0.794052 P\n0.752680 0.998680 0.515361 P\n0.747320 0.001320 0.015361 P\n0.360336 0.369976 0.205948 P\n0.360336 0.130024 0.205948 P\n0.629969 0.868648 0.301742 P\n0.752680 0.501320 0.515361 P\n0.129969 0.631352 0.198258 P\n0.870031 0.131352 0.801742 P\n0.252680 0.501320 0.984639 P\n0.639664 0.869976 0.794052 P\n0.860336 0.369976 0.294052 P\n0.629969 0.631352 0.301742 P\n0.860336 0.130024 0.294052 P\n0.834323 0.431351 0.572139 O\n0.545785 0.562441 0.845724 O\n0.454215 0.062441 0.154276 O\n0.710157 0.122529 0.812586 O\n0.856516 0.572539 0.471169 O\n0.595055 0.619538 0.220307 O\n0.015091 0.250000 0.606077 O\n0.652343 0.920462 0.556571 O\n0.289843 0.622529 0.187414 O\n0.299570 0.880755 0.693862 O\n0.610493 0.881181 0.711435 O\n0.334323 0.431351 0.927861 O\n0.460281 0.437520 0.645290 O\n0.023080 0.250000 0.104734 O\n0.954215 0.062441 0.345724 O\n0.110493 0.618819 0.788565 O\n0.332961 0.921120 0.532328 O\n0.484909 0.750000 0.106077 O\n0.984909 0.750000 0.393923 O\n0.143484 0.072539 0.528831 O\n0.110493 0.881181 0.788565 O\n0.580399 0.750000 0.328675 O\n0.643484 0.072539 0.971169 O\n0.832961 0.578880 0.967672 O\n0.847657 0.079538 0.056571 O\n0.408311 0.250000 0.180244 O\n0.832961 0.921120 0.967672 O\n0.454215 0.437559 0.154276 O\n0.289843 0.877471 0.187414 O\n0.095055 0.880462 0.279693 O\n0.476920 0.750000 0.604734 O\n0.165677 0.931351 0.427861 O\n0.039719 0.937520 0.145290 O\n0.591689 0.750000 0.819756 O\n0.700430 0.119245 0.306138 O\n0.539719 0.562480 0.354710 O\n0.789843 0.877471 0.312586 O\n0.356516 0.927461 0.028831 O\n0.045785 0.562441 0.654276 O\n0.332961 0.578880 0.532328 O\n0.799570 0.880755 0.806138 O\n0.389507 0.381181 0.288565 O\n0.152343 0.579538 0.943429 O\n0.523080 0.250000 0.395266 O\n0.039719 0.562480 0.145290 O\n0.167039 0.078880 0.032328 O\n0.789843 0.622529 0.312586 O\n0.167039 0.421120 0.032328 O\n0.347657 0.420462 0.443429 O\n0.665677 0.568649 0.072139 O\n0.960281 0.062480 0.854710 O\n0.919601 0.250000 0.828675 O\n0.856516 0.927461 0.471169 O\n0.165677 0.568649 0.427861 O\n0.539719 0.937520 0.354710 O\n0.960281 0.437520 0.854710 O\n0.356516 0.572539 0.028831 O\n0.700430 0.380755 0.306138 O\n0.045785 0.937559 0.654276 O\n0.889507 0.118819 0.211435 O\n0.334323 0.068649 0.927861 O\n0.080399 0.750000 0.171325 O\n0.347657 0.079538 0.443429 O\n0.889507 0.381181 0.211435 O\n0.834323 0.068649 0.572139 O\n0.460281 0.062480 0.645290 O\n0.545785 0.937559 0.845724 O\n0.210157 0.377471 0.687414 O\n0.847657 0.420462 0.056571 O\n0.515091 0.250000 0.893923 O\n0.299570 0.619245 0.693862 O\n0.152343 0.920462 0.943429 O\n0.667039 0.078880 0.467672 O\n0.904945 0.380462 0.720307 O\n0.595055 0.880462 0.220307 O\n0.610493 0.618819 0.711435 O\n0.710157 0.377471 0.812586 O\n0.904945 0.119538 0.720307 O\n0.652343 0.579538 0.556571 O\n0.976920 0.750000 0.895266 O\n0.143484 0.427461 0.528831 O\n0.210157 0.122529 0.687414 O\n0.667039 0.421120 0.467672 O\n0.799570 0.619245 0.806138 O\n0.404945 0.380462 0.779693 O\n0.954215 0.437559 0.345724 O\n0.095055 0.619538 0.279693 O\n0.643484 0.427461 0.971169 O\n0.665677 0.931351 0.072139 O\n0.389507 0.118819 0.288565 O\n0.908311 0.250000 0.319756 O\n0.091689 0.750000 0.680244 O\n0.404945 0.119538 0.779693 O\n0.200430 0.380755 0.193862 O\n0.200430 0.119245 0.193862 O\n0.419601 0.250000 0.671325 O\n",
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"elements": [
"K",
"Mo",
"P",
"O"
],
"chemical_system": "K-Mo-O-P",
"density": 3.2462527316530405,
"density_atomic": 0.06820977508814977,
"volume": 2111.134361811104,
"volume_molar": 8.828852979235581,
"formula_full": "K8 Mo16 P24 O96",
"formula_reduced": "KMo2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -1144.51964128,
"energy_per_atom": -7.948053064444445,
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"formation_energy": null,
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"band_gap": 0.8635000000000002,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.637000Z",
"spacegroup": 62
}
]
}