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{
"id": "mp-685528",
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"structure_string": "Sn2 W36 O108\n1.0\n7.508249 0.000000 0.000000\n0.000000 13.007626 0.000000\n0.000000 0.000000 23.174897\nSn W O\n2 36 108\ndirect\n0.000000 0.000000 0.916058 Sn\n0.500000 0.500000 0.083942 Sn\n0.750053 0.750266 0.251189 W\n0.749985 0.749972 0.582864 W\n0.750015 0.750028 0.417136 W\n0.749947 0.749734 0.748811 W\n0.750151 0.748249 0.916008 W\n0.749849 0.751751 0.083992 W\n0.000000 0.500000 0.251201 W\n0.000000 0.500000 0.416936 W\n0.000000 0.500000 0.748762 W\n0.000000 0.500000 0.582649 W\n0.000000 0.500000 0.915703 W\n0.000000 0.500000 0.083702 W\n0.249947 0.750266 0.251189 W\n0.250015 0.749972 0.582864 W\n0.249985 0.750028 0.417136 W\n0.249947 0.249734 0.251189 W\n0.249985 0.249972 0.417136 W\n0.250053 0.250266 0.748811 W\n0.250015 0.250028 0.582864 W\n0.250053 0.749734 0.748811 W\n0.249849 0.748249 0.916008 W\n0.250151 0.248249 0.083992 W\n0.250151 0.751751 0.083992 W\n0.249849 0.251751 0.916008 W\n0.500000 0.000000 0.251238 W\n0.500000 0.000000 0.417351 W\n0.500000 0.000000 0.583064 W\n0.500000 0.000000 0.748799 W\n0.500000 0.000000 0.916298 W\n0.500000 0.000000 0.084297 W\n0.750053 0.249734 0.251189 W\n0.750015 0.249972 0.417136 W\n0.749985 0.250028 0.582864 W\n0.749947 0.250266 0.748811 W\n0.750151 0.251751 0.916008 W\n0.749849 0.248249 0.083992 W\n0.249592 0.750092 0.333043 O\n0.250408 0.749908 0.666957 O\n0.250000 0.750000 0.500000 O\n0.250000 0.750000 0.000000 O\n0.248741 0.750373 0.834515 O\n0.251259 0.749627 0.165485 O\n0.320885 0.893000 0.249118 O\n0.320931 0.893035 0.416490 O\n0.320864 0.893078 0.583561 O\n0.320319 0.893321 0.750696 O\n0.306909 0.898752 0.917189 O\n0.319281 0.892551 0.082760 O\n0.500000 0.713560 0.249209 O\n0.500000 0.000000 0.999829 O\n0.500000 0.713947 0.583483 O\n0.500000 0.000000 0.165495 O\n0.500000 0.714024 0.416401 O\n0.500000 0.719689 0.917310 O\n0.500000 0.714048 0.750948 O\n0.500000 0.699987 0.082663 O\n0.679115 0.893000 0.249118 O\n0.679069 0.893035 0.416490 O\n0.679136 0.893078 0.583561 O\n0.679681 0.893321 0.750696 O\n0.693091 0.898752 0.917189 O\n0.680719 0.892551 0.082760 O\n0.750408 0.750092 0.333043 O\n0.749592 0.749908 0.666957 O\n0.751259 0.750373 0.834515 O\n0.750000 0.750000 0.500000 O\n0.750000 0.750000 0.000000 O\n0.750408 0.249908 0.333043 O\n0.750000 0.250000 0.500000 O\n0.748741 0.749627 0.165485 O\n0.749592 0.250092 0.666957 O\n0.751259 0.249627 0.834515 O\n0.750000 0.250000 0.000000 O\n0.748741 0.250373 0.165485 O\n0.820319 0.393321 0.249304 O\n0.820864 0.393078 0.416439 O\n0.820931 0.393035 0.583510 O\n0.820319 0.606679 0.249304 O\n0.819281 0.392551 0.917240 O\n0.820885 0.393000 0.750882 O\n0.820864 0.606922 0.416439 O\n0.819281 0.607449 0.917240 O\n0.820931 0.606965 0.583510 O\n0.820885 0.607000 0.750882 O\n0.806909 0.398752 0.082811 O\n0.806909 0.601248 0.082811 O\n0.000000 0.786053 0.416517 O\n0.000000 0.785952 0.249052 O\n0.000000 0.785976 0.583599 O\n0.000000 0.500000 0.499858 O\n0.000000 0.786440 0.750791 O\n0.000000 0.500000 0.332989 O\n0.000000 0.500000 0.834505 O\n0.000000 0.800013 0.917337 O\n0.000000 0.780311 0.082690 O\n0.000000 0.500000 0.666978 O\n0.000000 0.500000 0.000171 O\n0.000000 0.500000 0.165422 O\n0.000000 0.214048 0.249052 O\n0.000000 0.213947 0.416517 O\n0.000000 0.214024 0.583599 O\n0.000000 0.213560 0.750791 O\n0.000000 0.199987 0.917337 O\n0.000000 0.219689 0.082690 O\n0.179681 0.393321 0.249304 O\n0.179136 0.393078 0.416439 O\n0.179681 0.606679 0.249304 O\n0.179069 0.393035 0.583510 O\n0.179115 0.393000 0.750882 O\n0.180719 0.392551 0.917240 O\n0.179069 0.606965 0.583510 O\n0.180719 0.607449 0.917240 O\n0.179136 0.606922 0.416439 O\n0.193091 0.398752 0.082811 O\n0.179115 0.607000 0.750882 O\n0.193091 0.601248 0.082811 O\n0.249592 0.249908 0.333043 O\n0.250000 0.250000 0.500000 O\n0.248741 0.249627 0.834515 O\n0.250408 0.250092 0.666957 O\n0.251259 0.250373 0.165485 O\n0.250000 0.250000 0.000000 O\n0.320885 0.107000 0.249118 O\n0.320931 0.106965 0.416490 O\n0.320864 0.106922 0.583561 O\n0.320319 0.106679 0.750696 O\n0.306909 0.101248 0.917189 O\n0.319281 0.107449 0.082760 O\n0.500000 0.286440 0.249209 O\n0.500000 0.285976 0.416401 O\n0.500000 0.286053 0.583483 O\n0.500000 0.285952 0.750948 O\n0.500000 0.000000 0.333022 O\n0.500000 0.280311 0.917310 O\n0.500000 0.000000 0.500142 O\n0.500000 0.000000 0.667011 O\n0.500000 0.300013 0.082663 O\n0.500000 0.000000 0.834578 O\n0.679115 0.107000 0.249118 O\n0.679069 0.106965 0.416490 O\n0.679136 0.106922 0.583561 O\n0.679681 0.106679 0.750696 O\n0.693091 0.101248 0.917189 O\n0.680719 0.107449 0.082760 O\n",
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"elements": [
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"W",
"O"
],
"chemical_system": "O-Sn-W",
"density": 6.297436612004891,
"density_atomic": 0.06450573599737554,
"volume": 2263.3646100238298,
"volume_molar": 9.335822104634254,
"formula_full": "Sn2 W36 O108",
"formula_reduced": "Sn(WO3)18",
"formula_anonymous": "AB18C54",
"energy": -1323.50390359,
"energy_per_atom": -9.065095230068493,
"energy_above_hull": null,
"is_stable": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:52.508000Z",
"spacegroup": 59
},
{
"id": "mp-1268193",
"created_at": "2022-09-04T14:39:58.480001Z",
"structure_string": "Ca32 Mn28 Cr4 O92\n1.0\n10.875728 -0.007852 -0.035187\n-0.010819 15.253001 -0.005013\n-0.034436 -0.003570 10.736434\nCa Mn Cr O\n32 28 4 92\ndirect\n0.018754 0.116298 0.505432 Ca\n0.015745 0.118392 0.992453 Ca\n0.021321 0.626683 0.496124 Ca\n0.020934 0.627022 0.995549 Ca\n0.525819 0.129088 0.505624 Ca\n0.534079 0.121224 0.974608 Ca\n0.525938 0.625128 0.497975 Ca\n0.522676 0.625239 0.994539 Ca\n0.491165 0.382949 0.996986 Ca\n0.478466 0.383837 0.508048 Ca\n0.483064 0.870970 0.995432 Ca\n0.481346 0.866014 0.515211 Ca\n0.967860 0.383686 0.000102 Ca\n0.976830 0.379624 0.506046 Ca\n0.975436 0.873350 0.005083 Ca\n0.972378 0.874074 0.506846 Ca\n0.227914 0.388741 0.254043 Ca\n0.226461 0.377891 0.732928 Ca\n0.224659 0.873235 0.244182 Ca\n0.228694 0.873848 0.749051 Ca\n0.730854 0.383575 0.244641 Ca\n0.726861 0.378667 0.748289 Ca\n0.732173 0.866838 0.246634 Ca\n0.727813 0.873447 0.745423 Ca\n0.240266 0.119459 0.260941 Ca\n0.269666 0.116296 0.734472 Ca\n0.273286 0.627666 0.257038 Ca\n0.271510 0.625294 0.755028 Ca\n0.777378 0.117091 0.254380 Ca\n0.774270 0.123276 0.754796 Ca\n0.773106 0.625286 0.256022 Ca\n0.772554 0.626302 0.753797 Ca\n0.997599 0.997936 0.753364 Mn\n0.999346 0.502109 0.250511 Mn\n0.000750 0.500627 0.750191 Mn\n0.507814 0.987550 0.242815 Mn\n0.500101 0.998948 0.749195 Mn\n0.499112 0.503658 0.251137 Mn\n0.499873 0.501510 0.749925 Mn\n0.240836 0.993161 0.504062 Mn\n0.249210 0.503972 0.004307 Mn\n0.250392 0.503014 0.500735 Mn\n0.750595 0.998623 0.998070 Mn\n0.746375 0.000267 0.501645 Mn\n0.748800 0.502896 0.000553 Mn\n0.751280 0.500397 0.500123 Mn\n0.249577 0.250857 0.492869 Mn\n0.251044 0.751414 0.000426 Mn\n0.250539 0.749923 0.500108 Mn\n0.751727 0.248806 0.998833 Mn\n0.749613 0.250784 0.504442 Mn\n0.749749 0.749675 0.999995 Mn\n0.750633 0.749276 0.500084 Mn\n0.995745 0.251122 0.745104 Mn\n0.000643 0.749228 0.250369 Mn\n0.000871 0.750317 0.750020 Mn\n0.518248 0.255429 0.260106 Mn\n0.502676 0.250897 0.743371 Mn\n0.499312 0.748549 0.251718 Mn\n0.499972 0.748231 0.751068 Mn\n0.996897 0.996148 0.249267 Cr\n0.250015 0.000112 0.002935 Cr\n0.258650 0.244679 0.964684 Cr\n0.985998 0.250560 0.268354 Cr\n0.100122 0.266730 0.597100 O\n0.105731 0.771502 0.103580 O\n0.105677 0.773109 0.603503 O\n0.591239 0.260006 0.101923 O\n0.599007 0.269498 0.594984 O\n0.606367 0.772909 0.106962 O\n0.607362 0.765987 0.606841 O\n0.397367 0.209655 0.361147 O\n0.405753 0.232065 0.896889 O\n0.396233 0.726319 0.397885 O\n0.395854 0.729318 0.897878 O\n0.899494 0.224913 0.403853 O\n0.901198 0.233961 0.903952 O\n0.895724 0.730238 0.395173 O\n0.894960 0.729425 0.895515 O\n0.148731 0.243924 0.325856 O\n0.149009 0.226060 0.843191 O\n0.146339 0.730540 0.352925 O\n0.146804 0.729964 0.854072 O\n0.656989 0.223969 0.351333 O\n0.649933 0.229341 0.852343 O\n0.646187 0.728128 0.354190 O\n0.644586 0.728674 0.855842 O\n0.353577 0.266209 0.640730 O\n0.355722 0.772739 0.147342 O\n0.354400 0.770146 0.647132 O\n0.866811 0.273954 0.146601 O\n0.849900 0.273509 0.649732 O\n0.856832 0.769870 0.144663 O\n0.856381 0.771306 0.645641 O\n0.356129 0.482701 0.146063 O\n0.355503 0.481380 0.645489 O\n0.353358 0.997962 0.166489 O\n0.355216 0.980430 0.641561 O\n0.855851 0.481207 0.145222 O\n0.856896 0.478415 0.646263 O\n0.848947 0.979522 0.149887 O\n0.850928 0.978396 0.646834 O\n0.140747 0.011188 0.357068 O\n0.143022 0.024692 0.857189 O\n0.147516 0.520928 0.352356 O\n0.150178 0.515092 0.854044 O\n0.626285 0.029880 0.356370 O\n0.648390 0.019633 0.849981 O\n0.646223 0.519077 0.353688 O\n0.644927 0.521304 0.855351 O\n0.396065 0.021782 0.895017 O\n0.395673 0.522816 0.397079 O\n0.395265 0.514213 0.900424 O\n0.889593 0.020964 0.393179 O\n0.894556 0.017555 0.899282 O\n0.897206 0.520056 0.396025 O\n0.896593 0.518455 0.897557 O\n0.104112 0.479561 0.104628 O\n0.106583 0.479220 0.604616 O\n0.101534 0.980965 0.108965 O\n0.097234 0.980795 0.611692 O\n0.607049 0.481112 0.107430 O\n0.607270 0.481747 0.605841 O\n0.601733 0.986283 0.094316 O\n0.598513 0.981584 0.598776 O\n0.011808 0.377200 0.285951 O\n0.014739 0.374632 0.788900 O\n0.006751 0.873511 0.290023 O\n0.011403 0.874492 0.792905 O\n0.497653 0.377192 0.284788 O\n0.508263 0.375288 0.783207 O\n0.509146 0.871877 0.299921 O\n0.510074 0.874239 0.784312 O\n0.490212 0.124949 0.715000 O\n0.490041 0.627061 0.208510 O\n0.488044 0.624703 0.713269 O\n0.996775 0.126111 0.213421 O\n0.985765 0.125477 0.713738 O\n0.990191 0.625529 0.209739 O\n0.991384 0.624987 0.711733 O\n0.236526 0.146247 0.054556 O\n0.246203 0.121130 0.515292 O\n0.237783 0.625523 0.041260 O\n0.236941 0.626215 0.540920 O\n0.744082 0.124789 0.040015 O\n0.740677 0.125384 0.542428 O\n0.739852 0.625924 0.040698 O\n0.744432 0.624747 0.538233 O\n0.265321 0.375910 0.463085 O\n0.255769 0.357677 0.007277 O\n0.269545 0.874749 0.456310 O\n0.265939 0.875384 0.964600 O\n0.759750 0.374349 0.459005 O\n0.750636 0.375518 0.965750 O\n0.755056 0.875678 0.460585 O\n0.757806 0.874318 0.960883 O\n",
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"elements": [
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],
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"density": 4.196230390489083,
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"volume": 1781.0204969782073,
"volume_molar": 6.875356493107641,
"formula_full": "Ca32 Mn28 Cr4 O92",
"formula_reduced": "Ca8Mn7CrO23",
"formula_anonymous": "AB7C8D23",
"energy": -1207.02044449,
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"updated_at": "2021-11-28T01:34:41.301000Z",
"spacegroup": 1
},
{
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{
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{
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{
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"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",
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"formula_full": "Sr24 Ca8 Ti16 Mn16 O80",
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"updated_at": "2021-11-28T01:38:05.723000Z",
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},
{
"id": "mp-1076895",
"created_at": "2022-09-04T14:41:00.904723Z",
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{
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{
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{
"id": "mp-1076176",
"created_at": "2022-09-04T14:42:47.272119Z",
"structure_string": "La28 Sm4 Fe32 O80\n1.0\n0.004914 0.000751 11.054144\n11.825186 0.000380 0.004892\n-5.914363 15.852896 -5.528642\nLa Sm Fe O\n28 4 32 80\ndirect\n0.303456 0.063873 0.112549 La\n0.305285 0.063528 0.610799 La\n0.304992 0.564087 0.610774 La\n0.805106 0.064555 0.611483 La\n0.805832 0.564451 0.110740 La\n0.805481 0.564197 0.611498 La\n0.193351 0.434876 0.388147 La\n0.191360 0.436825 0.890217 La\n0.192654 0.935191 0.386752 La\n0.192757 0.936619 0.888942 La\n0.693616 0.436320 0.388369 La\n0.693510 0.935458 0.388649 La\n0.691750 0.935831 0.888823 La\n0.055044 0.297453 0.111837 La\n0.055060 0.297572 0.611485 La\n0.054554 0.796922 0.610897 La\n0.556082 0.296455 0.111121 La\n0.555867 0.298354 0.613134 La\n0.552941 0.797854 0.111751 La\n0.555023 0.796885 0.611012 La\n0.444268 0.203126 0.388942 La\n0.445052 0.204424 0.889086 La\n0.442738 0.702193 0.386861 La\n0.442001 0.701698 0.888408 La\n0.942723 0.201807 0.387019 La\n0.940895 0.203446 0.889140 La\n0.943402 0.702023 0.387520 La\n0.942145 0.702029 0.889652 La\n0.301394 0.565903 0.109703 Sm\n0.802575 0.064353 0.109031 Sm\n0.691347 0.435174 0.891054 Sm\n0.054401 0.795556 0.110632 Sm\n0.004952 0.999171 0.001442 Fe\n0.005106 0.999771 0.499534 Fe\n0.005099 0.501014 0.001403 Fe\n0.004856 0.499626 0.499802 Fe\n0.505417 0.000624 0.000703 Fe\n0.504727 0.000017 0.499713 Fe\n0.505312 0.500770 0.000434 Fe\n0.505052 0.500230 0.499851 Fe\n0.255903 0.251860 0.001583 Fe\n0.254714 0.249399 0.499712 Fe\n0.254697 0.750635 0.000922 Fe\n0.254917 0.750009 0.499437 Fe\n0.755387 0.249562 0.000434 Fe\n0.754780 0.249836 0.499763 Fe\n0.756301 0.750514 0.001179 Fe\n0.754543 0.750239 0.499602 Fe\n0.108392 0.100089 0.247903 Fe\n0.113008 0.103804 0.750908 Fe\n0.113971 0.603419 0.248201 Fe\n0.112376 0.601919 0.750387 Fe\n0.614808 0.101771 0.249427 Fe\n0.612820 0.104533 0.750797 Fe\n0.609513 0.602111 0.248159 Fe\n0.612972 0.601644 0.751621 Fe\n0.361963 0.399534 0.248931 Fe\n0.364835 0.397524 0.750830 Fe\n0.359683 0.895243 0.248568 Fe\n0.362378 0.897589 0.750310 Fe\n0.862207 0.395817 0.248881 Fe\n0.860579 0.397692 0.751755 Fe\n0.863183 0.898605 0.247743 Fe\n0.862213 0.897556 0.750681 Fe\n0.114399 0.116059 0.476483 O\n0.113191 0.119332 0.977614 O\n0.114943 0.616814 0.477418 O\n0.114729 0.621318 0.981248 O\n0.615159 0.116998 0.477625 O\n0.614573 0.118731 0.978206 O\n0.614748 0.617672 0.477929 O\n0.614485 0.616732 0.974999 O\n0.141304 0.389034 0.026173 O\n0.137159 0.382519 0.521783 O\n0.136776 0.883620 0.026423 O\n0.137080 0.882789 0.521204 O\n0.636786 0.383314 0.019856 O\n0.637214 0.383302 0.522334 O\n0.640831 0.887535 0.025146 O\n0.637668 0.883765 0.522061 O\n0.364790 0.110233 0.477582 O\n0.365047 0.110472 0.977853 O\n0.365024 0.610657 0.477405 O\n0.363997 0.609527 0.979129 O\n0.865554 0.111103 0.477773 O\n0.863126 0.107011 0.979915 O\n0.865064 0.610959 0.477741 O\n0.860183 0.604228 0.974426 O\n0.387605 0.393452 0.026242 O\n0.387174 0.388064 0.521224 O\n0.386483 0.888472 0.021947 O\n0.387848 0.888622 0.522078 O\n0.886738 0.386570 0.020571 O\n0.887228 0.388738 0.521864 O\n0.891019 0.890130 0.029353 O\n0.886859 0.888700 0.521041 O\n0.094743 0.117786 0.140101 O\n0.091212 0.114832 0.639740 O\n0.100556 0.617545 0.139311 O\n0.090626 0.614247 0.639660 O\n0.602487 0.114478 0.140124 O\n0.591516 0.115481 0.639728 O\n0.597094 0.616626 0.139430 O\n0.590901 0.614035 0.640776 O\n0.450029 0.385372 0.359246 O\n0.461748 0.386165 0.860363 O\n0.449868 0.885043 0.359965 O\n0.452101 0.884486 0.860667 O\n0.951283 0.384350 0.359905 O\n0.955256 0.384939 0.861290 O\n0.949809 0.883540 0.358306 O\n0.953051 0.885050 0.861262 O\n0.345973 0.272486 0.140439 O\n0.342037 0.274732 0.639728 O\n0.343498 0.771630 0.139634 O\n0.340778 0.775242 0.639481 O\n0.841331 0.272130 0.138914 O\n0.838963 0.276020 0.640307 O\n0.856347 0.771765 0.140267 O\n0.840947 0.775288 0.639796 O\n0.198653 0.222216 0.358879 O\n0.204666 0.226941 0.860976 O\n0.201447 0.725972 0.359693 O\n0.201746 0.725052 0.860739 O\n0.701001 0.225782 0.360070 O\n0.702897 0.227868 0.860769 O\n0.697822 0.723932 0.359540 O\n0.704646 0.727427 0.860977 O\n0.421895 0.066981 0.250677 O\n0.419912 0.069365 0.750374 O\n0.413384 0.569570 0.244188 O\n0.418602 0.569221 0.749504 O\n0.912138 0.068870 0.243921 O\n0.919696 0.069357 0.750643 O\n0.921846 0.567211 0.249284 O\n0.918848 0.568108 0.750319 O\n0.169884 0.432216 0.250309 O\n0.171042 0.430728 0.750707 O\n0.163967 0.926126 0.244623 O\n0.169109 0.931239 0.750132 O\n0.669669 0.431928 0.249700 O\n0.668523 0.430751 0.756182 O\n0.671112 0.930088 0.250063 O\n0.669230 0.932142 0.749998 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"La",
"Sm",
"Fe",
"O"
],
"chemical_system": "Fe-La-O-Sm",
"density": 6.056009131870944,
"density_atomic": 0.06948728985298222,
"volume": 2072.321431799515,
"volume_molar": 8.666535668237097,
"formula_full": "La28 Sm4 Fe32 O80",
"formula_reduced": "La7Sm(Fe2O5)4",
"formula_anonymous": "AB7C8D20",
"energy": -1213.84872288,
"energy_per_atom": -8.42950502,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1086.69672288,
"band_gap": 0.8200000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 128.0046588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.640000Z",
"spacegroup": 1
},
{
"id": "mp-1247601",
"created_at": "2022-09-04T14:41:33.830713Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O92\n1.0\n10.886129 -0.008881 -0.022707\n-0.012186 15.413778 -0.011624\n-0.022262 -0.008240 10.790663\nSr Ca Mn Cr O\n4 28 28 4 92\ndirect\n0.012767 0.119291 0.504918 Sr\n0.498431 0.381589 0.997485 Sr\n0.238199 0.384345 0.254974 Sr\n0.246032 0.117156 0.263806 Sr\n0.009632 0.116112 0.990662 Ca\n0.020045 0.626521 0.496168 Ca\n0.020065 0.626542 0.994597 Ca\n0.525171 0.129522 0.506830 Ca\n0.538687 0.120664 0.973863 Ca\n0.524884 0.625067 0.498088 Ca\n0.521029 0.625414 0.994484 Ca\n0.480306 0.385072 0.509964 Ca\n0.486573 0.867928 0.996641 Ca\n0.481996 0.864545 0.515638 Ca\n0.965501 0.385642 0.000338 Ca\n0.976217 0.378916 0.504036 Ca\n0.974507 0.872438 0.004251 Ca\n0.972763 0.873145 0.505941 Ca\n0.224957 0.380641 0.723149 Ca\n0.224842 0.871232 0.246493 Ca\n0.226903 0.869625 0.744435 Ca\n0.738338 0.387265 0.247220 Ca\n0.727615 0.380162 0.747518 Ca\n0.735325 0.865301 0.248508 Ca\n0.728827 0.872358 0.745077 Ca\n0.270250 0.113772 0.730543 Ca\n0.272766 0.627538 0.255981 Ca\n0.271515 0.625947 0.755116 Ca\n0.774891 0.118135 0.253251 Ca\n0.773486 0.123502 0.755749 Ca\n0.772065 0.625220 0.254573 Ca\n0.771208 0.626102 0.754628 Ca\n0.996836 0.995963 0.753863 Mn\n0.000442 0.502472 0.249844 Mn\n0.000360 0.501420 0.749295 Mn\n0.508986 0.983965 0.239931 Mn\n0.500436 0.997891 0.748037 Mn\n0.501255 0.505998 0.250964 Mn\n0.499563 0.503198 0.748568 Mn\n0.241177 0.990535 0.506036 Mn\n0.249147 0.506845 0.000872 Mn\n0.249881 0.504713 0.500840 Mn\n0.751201 0.997197 0.996052 Mn\n0.744468 0.999279 0.501067 Mn\n0.749966 0.504945 0.000507 Mn\n0.751145 0.501512 0.500887 Mn\n0.250023 0.250439 0.496583 Mn\n0.249859 0.749840 0.003174 Mn\n0.250341 0.749125 0.499966 Mn\n0.752524 0.249210 0.000261 Mn\n0.748836 0.250788 0.503649 Mn\n0.749864 0.749639 0.999815 Mn\n0.750496 0.748801 0.500452 Mn\n0.992948 0.252732 0.746649 Mn\n0.000550 0.748631 0.249281 Mn\n0.000447 0.749496 0.750190 Mn\n0.521625 0.258063 0.264815 Mn\n0.503275 0.250622 0.741061 Mn\n0.499549 0.748684 0.252392 Mn\n0.500220 0.748223 0.751938 Mn\n0.994550 0.995193 0.248313 Cr\n0.251310 0.991909 0.995464 Cr\n0.258054 0.242386 0.959112 Cr\n0.985101 0.251327 0.264967 Cr\n0.100939 0.268286 0.603080 O\n0.106472 0.774454 0.104630 O\n0.105554 0.772781 0.602924 O\n0.592224 0.250751 0.106606 O\n0.596979 0.267548 0.593787 O\n0.607799 0.773235 0.108890 O\n0.607957 0.766238 0.607335 O\n0.397374 0.221085 0.370000 O\n0.404281 0.232463 0.899537 O\n0.396341 0.726137 0.397534 O\n0.396770 0.731509 0.898541 O\n0.890645 0.229770 0.402529 O\n0.902287 0.235807 0.904233 O\n0.896217 0.730797 0.395015 O\n0.895347 0.729460 0.895559 O\n0.144567 0.242250 0.346132 O\n0.153705 0.227556 0.842091 O\n0.146942 0.731738 0.351566 O\n0.146955 0.731519 0.853419 O\n0.652780 0.219076 0.355820 O\n0.647201 0.229753 0.852504 O\n0.646899 0.728104 0.354559 O\n0.644517 0.729036 0.856357 O\n0.351365 0.262495 0.647360 O\n0.357677 0.775026 0.146351 O\n0.355111 0.769299 0.646294 O\n0.859610 0.275798 0.141931 O\n0.848572 0.272698 0.649760 O\n0.857565 0.769782 0.143800 O\n0.856571 0.771477 0.644879 O\n0.361179 0.487779 0.139862 O\n0.355530 0.485237 0.644423 O\n0.355693 0.990752 0.157809 O\n0.354264 0.978542 0.645239 O\n0.858059 0.483447 0.143671 O\n0.856113 0.478611 0.645317 O\n0.852475 0.978756 0.147179 O\n0.852261 0.978295 0.645468 O\n0.136554 0.004525 0.359288 O\n0.145794 0.025038 0.861160 O\n0.146390 0.522484 0.353394 O\n0.148015 0.515923 0.851747 O\n0.620555 0.030676 0.355352 O\n0.647958 0.019541 0.849880 O\n0.646342 0.521114 0.355534 O\n0.643717 0.520491 0.856363 O\n0.391744 0.022600 0.901110 O\n0.394994 0.522054 0.395291 O\n0.394213 0.516475 0.894008 O\n0.881835 0.018372 0.387396 O\n0.894983 0.014003 0.898872 O\n0.896266 0.520369 0.395187 O\n0.895814 0.518773 0.896566 O\n0.104290 0.481364 0.102624 O\n0.104197 0.480698 0.603101 O\n0.109459 0.984284 0.102149 O\n0.099913 0.978394 0.615989 O\n0.613517 0.486657 0.112805 O\n0.607319 0.483974 0.604656 O\n0.603451 0.986441 0.093013 O\n0.597236 0.981086 0.598723 O\n0.007592 0.378368 0.283906 O\n0.013487 0.375549 0.789170 O\n0.003279 0.873652 0.286003 O\n0.010874 0.873415 0.792995 O\n0.501343 0.379463 0.280224 O\n0.507195 0.375351 0.772341 O\n0.510493 0.871198 0.301342 O\n0.509908 0.874354 0.785043 O\n0.489693 0.123930 0.718578 O\n0.490426 0.628925 0.209299 O\n0.489673 0.625836 0.713517 O\n0.998466 0.124127 0.214795 O\n0.988177 0.125240 0.727298 O\n0.990697 0.626320 0.209246 O\n0.990081 0.625205 0.711781 O\n0.234499 0.152750 0.049373 O\n0.257289 0.116330 0.513607 O\n0.238238 0.631549 0.039331 O\n0.236532 0.627370 0.540467 O\n0.750253 0.123410 0.036220 O\n0.742278 0.124274 0.543242 O\n0.740814 0.627335 0.038700 O\n0.744610 0.625222 0.539519 O\n0.265147 0.377540 0.477368 O\n0.248453 0.346119 0.012560 O\n0.270207 0.873510 0.458113 O\n0.265106 0.878294 0.961255 O\n0.755710 0.375382 0.460976 O\n0.746432 0.376027 0.966941 O\n0.754028 0.874575 0.461901 O\n0.756656 0.873793 0.960811 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.302026894757442,
"density_atomic": 0.08615813570098935,
"volume": 1810.6241358494096,
"volume_molar": 6.989636800986222,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O92",
"formula_reduced": "SrCa7Mn7CrO23",
"formula_anonymous": "ABC7D7E23",
"energy": -1204.45113551,
"energy_per_atom": -7.72084061224359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1086.54713551,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.9999983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.193000Z",
"spacegroup": 1
}
]
}