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{
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{
"id": "mp-762052",
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"structure_string": "Na4 Ga22 O34\n1.0\n22.989381 0.000000 0.000000\n0.000000 5.960157 0.000000\n0.000000 2.970878 5.182542\nNa Ga O\n4 22 34\ndirect\n0.250000 0.292624 0.139089 Na\n0.250000 0.619743 0.502586 Na\n0.750000 0.380257 0.497414 Na\n0.750000 0.707376 0.860911 Na\n0.109018 0.335051 0.332091 Ga\n0.390982 0.335051 0.332091 Ga\n0.974335 0.166378 0.167033 Ga\n0.824761 0.164229 0.172036 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.675239 0.164229 0.172036 Ga\n0.389931 0.837645 0.329415 Ga\n0.525665 0.166378 0.167033 Ga\n0.110069 0.837645 0.329415 Ga\n0.389420 0.333258 0.833421 Ga\n0.110580 0.333258 0.833421 Ga\n0.889420 0.666742 0.166579 Ga\n0.610580 0.666742 0.166579 Ga\n0.889931 0.162355 0.670585 Ga\n0.610069 0.162355 0.670585 Ga\n0.324761 0.835771 0.827964 Ga\n0.175239 0.835771 0.827964 Ga\n0.025665 0.833622 0.832967 Ga\n0.474335 0.833622 0.832967 Ga\n0.890982 0.664949 0.667909 Ga\n0.609018 0.664949 0.667909 Ga\n0.553510 0.343224 0.345648 O\n0.946490 0.343224 0.345648 O\n0.347214 0.013718 0.480166 O\n0.152786 0.013718 0.480166 O\n0.750000 0.249808 0.196542 O\n0.849205 0.496559 0.501700 O\n0.650795 0.496559 0.501700 O\n0.945924 0.810675 0.344144 O\n0.349205 0.503441 0.498300 O\n0.150795 0.503441 0.498300 O\n0.554076 0.810675 0.344144 O\n0.441817 0.165313 0.163967 O\n0.058183 0.165313 0.163967 O\n0.348831 0.485913 0.009815 O\n0.151169 0.485913 0.009815 O\n0.446440 0.657447 0.188317 O\n0.053560 0.657447 0.188317 O\n0.343585 0.009364 0.006140 O\n0.156415 0.009364 0.006140 O\n0.843585 0.990636 0.993860 O\n0.656415 0.990636 0.993860 O\n0.946440 0.342553 0.811683 O\n0.553560 0.342553 0.811683 O\n0.651169 0.514087 0.990185 O\n0.848831 0.514087 0.990185 O\n0.558183 0.834687 0.836033 O\n0.445924 0.189325 0.655856 O\n0.054076 0.189325 0.655856 O\n0.941817 0.834687 0.836033 O\n0.250000 0.750192 0.803458 O\n0.847214 0.986282 0.519834 O\n0.652786 0.986282 0.519834 O\n0.446490 0.656776 0.654352 O\n0.053510 0.656776 0.654352 O\n",
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"formula_full": "Na4 Ga22 O34",
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"updated_at": "2021-11-28T01:38:03.871000Z",
"spacegroup": 11
},
{
"id": "mp-1226113",
"created_at": "2022-09-04T14:47:20.958454Z",
"structure_string": "Cu1 H18 Pd1 C4 N4 O11\n1.0\n7.154944 0.000000 0.000000\n0.000000 7.382984 -0.040673\n3.577472 3.654097 7.525077\nCu H Pd C N O\n1 18 1 4 4 11\ndirect\n0.521379 0.500000 0.000000 Cu\n0.783642 0.190142 0.831402 H\n0.387611 0.980510 0.828690 H\n0.615044 0.809858 0.168598 H\n0.216301 0.019490 0.171310 H\n0.010709 0.188940 0.684497 H\n0.304318 0.125247 0.684111 H\n0.695206 0.811060 0.315503 H\n0.988429 0.874753 0.315889 H\n0.826542 0.984715 0.798498 H\n0.375870 0.217143 0.797894 H\n0.625040 0.015285 0.201502 H\n0.173764 0.782857 0.202106 H\n0.788685 0.190124 0.402990 H\n0.813088 0.405730 0.395340 H\n0.191675 0.809876 0.597010 H\n0.208429 0.594270 0.604660 H\n0.962814 0.552321 0.891006 H\n0.853820 0.447679 0.108994 H\n0.000623 0.000000 0.000000 Pd\n0.324024 0.431583 0.348424 C\n0.321185 0.222553 0.346438 C\n0.672449 0.568417 0.651576 C\n0.667623 0.777447 0.653562 C\n0.892140 0.101945 0.806718 N\n0.302069 0.091846 0.805971 N\n0.698857 0.898055 0.193282 N\n0.108040 0.908154 0.194029 N\n0.255415 0.438007 0.494461 O\n0.246066 0.071182 0.491060 O\n0.749876 0.561993 0.505539 O\n0.737126 0.928818 0.508940 O\n0.847589 0.332948 0.320568 O\n0.168158 0.667052 0.679432 O\n0.398107 0.584841 0.194953 O\n0.399941 0.222790 0.191734 O\n0.593060 0.415159 0.805047 O\n0.591676 0.777210 0.808266 O\n0.830408 0.500000 0.000000 O\n",
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"spacegroup": 5
},
{
"id": "mp-685296",
"created_at": "2022-09-04T14:47:20.961091Z",
"structure_string": "Sm10 Mo72 Se96\n1.0\n6.804622 0.002268 0.172295\n0.007624 57.127073 58.221428\n-0.001892 0.000339 9.703252\nSm Mo Se\n10 72 96\ndirect\n0.000000 0.083333 0.000004 Sm\n0.999864 0.249821 0.001278 Sm\n0.999722 0.333307 0.000216 Sm\n0.000064 0.416681 0.999890 Sm\n-0.000001 0.500001 0.999988 Sm\n0.000015 0.583339 -0.000039 Sm\n0.999989 0.666661 0.000035 Sm\n0.999918 0.749978 0.000160 Sm\n0.000304 0.833366 0.999737 Sm\n0.000125 0.916845 0.998723 Sm\n0.232799 0.072060 0.559494 Mo\n0.234659 0.155424 0.557066 Mo\n0.232886 0.238484 0.559976 Mo\n0.233926 0.321880 0.559957 Mo\n0.234492 0.405284 0.559852 Mo\n0.234354 0.488596 0.559974 Mo\n0.234297 0.571927 0.560013 Mo\n0.234214 0.655277 0.559848 Mo\n0.234946 0.738630 0.559763 Mo\n0.234107 0.821909 0.560055 Mo\n0.424088 0.026841 0.233323 Mo\n0.233360 0.905443 0.559849 Mo\n0.422662 0.110435 0.235733 Mo\n0.444508 0.015681 0.577828 Mo\n0.234559 0.988809 0.556838 Mo\n0.424337 0.193493 0.233315 Mo\n0.439272 0.099209 0.575207 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Se\n0.122210 0.615196 0.373418 Se\n0.234987 0.166817 0.234842 Se\n0.122139 0.698544 0.373326 Se\n0.241926 0.062253 0.877536 Se\n0.239853 0.249912 0.240006 Se\n0.122463 0.781855 0.373436 Se\n0.249453 0.145688 0.875884 Se\n0.238921 0.333336 0.239959 Se\n0.122186 0.865176 0.373320 Se\n0.241872 0.229027 0.876519 Se\n0.239622 0.416641 0.239634 Se\n0.122987 0.948077 0.373967 Se\n0.243820 0.312343 0.877736 Se\n0.239535 0.499979 0.239701 Se\n0.244294 0.395739 0.877778 Se\n0.239576 0.583314 0.239635 Se\n0.244312 0.479058 0.877723 Se\n0.239429 0.666653 0.239591 Se\n0.244348 0.562381 0.877828 Se\n0.376155 0.031053 0.750829 Se\n0.239766 0.749975 0.239709 Se\n0.244229 0.645726 0.877807 Se\n0.373999 0.113828 0.757300 Se\n0.239372 0.833273 0.240103 Se\n0.244349 0.729077 0.877754 Se\n0.375255 0.197693 0.751244 Se\n0.239756 0.916549 0.240301 Se\n0.244255 0.812350 0.877672 Se\n0.373362 0.280472 0.756693 Se\n0.244021 0.895635 0.878668 Se\n0.373370 0.363845 0.755759 Se\n0.249730 0.979041 0.875847 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Se\n0.760480 0.500018 0.760316 Se\n0.755679 0.687613 0.122177 Se\n0.876337 0.051937 0.625111 Se\n0.760459 0.583352 0.760350 Se\n0.755562 0.770912 0.122332 Se\n0.877258 0.134948 0.623837 Se\n0.760511 0.666691 0.760399 Se\n0.756160 0.854313 0.122295 Se\n0.877147 0.218597 0.625891 Se\n0.760267 0.750025 0.760340 Se\n0.758085 0.937649 0.123486 Se\n0.877795 0.301488 0.626721 Se\n0.761122 0.833324 0.760082 Se\n0.877732 0.384794 0.626556 Se\n0.760130 0.916765 0.759847 Se\n0.877808 0.468140 0.626577 Se\n0.765043 0.999852 0.765158 Se\n0.877783 0.551471 0.626580 Se\n0.877815 0.634809 0.626516 Se\n0.877604 0.718148 0.626581 Se\n0.877744 0.801477 0.626830 Se\n0.876978 0.884764 0.626186 Se\n0.877085 0.968290 0.623758 Se\n",
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"formula_full": "Sm10 Mo72 Se96",
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"spacegroup": 2
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{
"id": "mp-1205750",
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"structure_string": "Y3 Mg3 Au3\n1.0\n3.865377 -6.695029 0.000000\n3.865377 6.695029 0.000000\n0.000000 0.000000 3.991000\nY Mg Au\n3 3 3\ndirect\n0.588764 0.000000 0.000000 Y\n0.000000 0.588764 0.000000 Y\n0.411236 0.411236 0.000000 Y\n0.249575 0.000000 0.500000 Mg\n0.000000 0.249575 0.500000 Mg\n0.750425 0.750425 0.500000 Mg\n0.333333 0.666667 0.500000 Au\n0.666667 0.333333 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
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{
"id": "mp-769527",
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"structure_string": "Li2 Mg1 Co13 O28\n1.0\n7.544693 0.000000 0.000000\n-2.204945 7.872414 0.000000\n-2.191010 -2.314208 8.045833\nLi Mg Co O\n2 1 13 28\ndirect\n0.579279 0.215788 0.291930 Li\n0.420721 0.784212 0.708070 Li\n0.500000 0.500000 0.500000 Mg\n0.928219 0.787851 0.215570 Co\n0.642853 0.928826 0.071080 Co\n0.862358 0.578209 0.434488 Co\n0.788400 0.361611 0.647370 Co\n0.572278 0.716443 0.287009 Co\n0.280841 0.848526 0.135870 Co\n0.719159 0.151474 0.864130 Co\n0.211600 0.638389 0.352630 Co\n0.427722 0.283557 0.712991 Co\n0.000000 0.000000 0.000000 Co\n0.137642 0.421791 0.565512 Co\n0.357147 0.071174 0.928920 Co\n0.071781 0.212149 0.784430 Co\n0.912343 0.008653 0.186108 O\n0.942392 0.569968 0.242350 O\n0.864209 0.349106 0.452363 O\n0.658251 0.710979 0.099811 O\n0.844683 0.799222 0.403426 O\n0.626541 0.152483 0.052827 O\n0.795141 0.582520 0.625502 O\n0.987989 0.221320 0.975313 O\n0.800714 0.137993 0.676366 O\n0.552464 0.938238 0.256169 O\n0.602462 0.499792 0.305435 O\n0.273595 0.077087 0.117611 O\n0.523606 0.266788 0.531322 O\n0.699858 0.366049 0.835532 O\n0.476394 0.733212 0.468678 O\n0.726405 0.922913 0.882389 O\n0.300142 0.633951 0.164468 O\n0.397538 0.500208 0.694565 O\n0.012011 0.778680 0.024687 O\n0.447536 0.061762 0.743831 O\n0.199286 0.862007 0.323634 O\n0.204859 0.417480 0.374498 O\n0.341749 0.289021 0.900189 O\n0.373459 0.847517 0.947172 O\n0.135791 0.650894 0.547637 O\n0.155317 0.200778 0.596574 O\n0.057608 0.430032 0.757650 O\n0.087657 0.991347 0.813892 O\n",
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{
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"id": "mp-1076875",
"created_at": "2022-09-04T14:47:22.286743Z",
"structure_string": "Sr24 Ca8 Ti16 Mn16 O80\n1.0\n0.001243 -0.019070 11.151120\n11.352219 0.007264 0.001308\n-5.667209 15.796370 -5.602184\nSr Ca Ti Mn O\n24 8 16 16 80\ndirect\n0.307142 0.062029 0.612278 Sr\n0.306913 0.562295 0.613076 Sr\n0.807252 0.062839 0.613077 Sr\n0.808173 0.562386 0.614986 Sr\n0.193684 0.436612 0.386510 Sr\n0.194573 0.438142 0.888780 Sr\n0.193194 0.936717 0.384803 Sr\n0.693381 0.436970 0.385127 Sr\n0.695242 0.438744 0.888871 Sr\n0.693676 0.936367 0.386460 Sr\n0.695428 0.937736 0.888785 Sr\n0.056752 0.299054 0.113132 Sr\n0.057447 0.299760 0.612779 Sr\n0.058245 0.802198 0.614890 Sr\n0.556806 0.300192 0.612277 Sr\n0.556486 0.799645 0.112949 Sr\n0.556819 0.800693 0.612907 Sr\n0.442489 0.197811 0.383761 Sr\n0.444475 0.200115 0.888375 Sr\n0.442043 0.697667 0.383820 Sr\n0.443930 0.700294 0.888707 Sr\n0.941912 0.197763 0.383736 Sr\n0.944882 0.199905 0.888728 Sr\n0.942587 0.697841 0.384103 Sr\n0.303645 0.065526 0.109756 Ca\n0.302404 0.566080 0.110361 Ca\n0.802194 0.065717 0.110060 Ca\n0.803187 0.566222 0.110413 Ca\n0.193747 0.934618 0.890970 Ca\n0.054437 0.793972 0.110357 Ca\n0.554323 0.294022 0.110927 Ca\n0.944986 0.705836 0.890545 Ca\n0.003066 0.999294 0.002860 Ti\n0.999734 0.999302 0.499477 Ti\n0.000628 0.502835 0.001607 Ti\n0.999064 0.500301 0.499849 Ti\n0.499853 0.001898 0.001851 Ti\n0.499328 0.999632 0.499432 Ti\n0.501482 0.500649 0.003615 Ti\n0.499964 0.499916 0.499559 Ti\n0.252087 0.249798 0.001856 Ti\n0.249168 0.249251 0.499323 Ti\n0.248710 0.751810 0.001952 Ti\n0.248855 0.749571 0.499480 Ti\n0.749835 0.251375 0.003022 Ti\n0.749492 0.250145 0.499632 Ti\n0.753902 0.751141 0.002335 Ti\n0.749747 0.748985 0.499906 Ti\n0.107898 0.091565 0.245590 Mn\n0.113711 0.095108 0.753040 Mn\n0.108373 0.597468 0.246876 Mn\n0.110608 0.601365 0.753124 Mn\n0.608364 0.097329 0.247115 Mn\n0.612778 0.097188 0.751181 Mn\n0.607962 0.591803 0.245988 Mn\n0.615172 0.597814 0.751505 Mn\n0.361425 0.403399 0.246542 Mn\n0.362669 0.403843 0.751279 Mn\n0.355631 0.902002 0.245479 Mn\n0.360464 0.903428 0.752578 Mn\n0.856227 0.402072 0.245887 Mn\n0.863725 0.407446 0.752980 Mn\n0.861758 0.903544 0.246601 Mn\n0.865573 0.901481 0.752168 Mn\n0.126485 0.122726 0.490288 O\n0.130102 0.118326 0.988274 O\n0.126322 0.622792 0.490404 O\n0.123998 0.625230 0.987367 O\n0.626744 0.123304 0.490413 O\n0.627439 0.124363 0.991370 O\n0.626799 0.622592 0.490230 O\n0.630335 0.623467 0.991522 O\n0.142613 0.380846 0.014910 O\n0.135446 0.376609 0.508256 O\n0.141074 0.879836 0.015610 O\n0.135739 0.876831 0.508803 O\n0.640620 0.379082 0.015995 O\n0.636183 0.377467 0.508991 O\n0.643182 0.881079 0.014517 O\n0.635619 0.876362 0.508159 O\n0.376355 0.117528 0.489825 O\n0.376871 0.116526 0.989822 O\n0.376615 0.618041 0.490269 O\n0.376889 0.616068 0.991197 O\n0.877042 0.117837 0.490566 O\n0.878836 0.114731 0.990789 O\n0.876634 0.617947 0.490028 O\n0.881117 0.620716 0.989666 O\n0.392188 0.384317 0.016737 O\n0.385473 0.381541 0.507834 O\n0.387473 0.888797 0.014916 O\n0.385649 0.881627 0.508325 O\n0.887614 0.389860 0.015209 O\n0.885759 0.382048 0.508403 O\n0.892952 0.883452 0.015750 O\n0.885821 0.881358 0.508203 O\n0.084849 0.087117 0.124153 O\n0.076556 0.081404 0.625333 O\n0.083272 0.593691 0.124226 O\n0.073206 0.583773 0.624783 O\n0.581724 0.093153 0.124654 O\n0.574740 0.082973 0.623963 O\n0.583660 0.588220 0.124737 O\n0.575643 0.583312 0.624120 O\n0.450965 0.417633 0.374263 O\n0.452375 0.415444 0.877846 O\n0.447940 0.917658 0.373495 O\n0.454069 0.915812 0.878177 O\n0.947864 0.417798 0.373735 O\n0.952354 0.413619 0.877782 O\n0.950930 0.917579 0.374494 O\n0.957224 0.906948 0.877401 O\n0.330275 0.278975 0.124904 O\n0.324770 0.290912 0.624086 O\n0.325795 0.779245 0.124183 O\n0.323427 0.791658 0.625098 O\n0.828281 0.278923 0.124910 O\n0.826708 0.293750 0.625284 O\n0.832835 0.779637 0.125254 O\n0.825657 0.789955 0.623962 O\n0.198194 0.205262 0.373319 O\n0.202998 0.213781 0.877737 O\n0.197693 0.708796 0.374647 O\n0.203422 0.719899 0.877833 O\n0.698153 0.208954 0.374743 O\n0.702107 0.211196 0.877915 O\n0.698541 0.705252 0.373421 O\n0.708207 0.711361 0.877587 O\n0.419515 0.070610 0.240707 O\n0.429175 0.070841 0.750533 O\n0.420076 0.573060 0.240771 O\n0.431911 0.572417 0.751325 O\n0.920246 0.073163 0.240742 O\n0.930159 0.071463 0.751092 O\n0.919705 0.570769 0.240793 O\n0.928838 0.582628 0.758963 O\n0.179470 0.430300 0.249523 O\n0.179551 0.431624 0.751052 O\n0.168225 0.917645 0.241809 O\n0.178810 0.925945 0.759190 O\n0.668538 0.417697 0.241842 O\n0.679755 0.427320 0.750413 O\n0.679758 0.930180 0.249531 O\n0.682142 0.928815 0.751023 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.4429866622696315,
"density_atomic": 0.07203932956805467,
"volume": 1998.9081084376967,
"volume_molar": 8.359518052303578,
"formula_full": "Sr24 Ca8 Ti16 Mn16 O80",
"formula_reduced": "Sr3CaTi2Mn2O10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1169.5087284,
"energy_per_atom": -8.121588391666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1087.8607284,
"band_gap": 0.7831000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.7003041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.723000Z",
"spacegroup": 1
}
]
}