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{
"id": "mp-1075311",
"created_at": "2022-09-04T14:44:16.604043Z",
"structure_string": "Mg6 Si8\n1.0\n5.399759 0.000000 0.000000\n-1.520289 6.894040 0.000000\n-0.087364 -3.173415 7.083161\nMg Si\n6 8\ndirect\n0.798718 0.604215 0.403263 Mg\n0.447835 0.873562 0.651683 Mg\n0.417350 0.303445 0.956559 Mg\n0.779637 0.697484 0.907005 Mg\n0.128536 0.988339 0.375887 Mg\n0.907165 0.178777 0.121964 Mg\n0.849415 0.292417 0.772522 Si\n0.247728 0.554176 0.808823 Si\n0.266866 0.573952 0.268379 Si\n0.600998 0.875719 0.265882 Si\n0.974943 0.974375 0.729084 Si\n0.669752 0.243951 0.469527 Si\n0.316232 0.414489 0.485999 Si\n0.341538 0.925330 0.030063 Si\n",
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{
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"structure_string": "V2 Bi4 O11\n1.0\n-0.091853 0.061473 5.802424\n5.668727 0.098724 -0.089231\n0.092526 7.744903 2.993142\nV Bi O\n2 4 11\ndirect\n0.494359 0.472171 0.996952 V\n0.077905 0.035201 0.974537 V\n0.731640 0.986053 0.634181 Bi\n0.397231 0.027069 0.338312 Bi\n0.148895 0.519010 0.657027 Bi\n0.839844 0.533305 0.311277 Bi\n0.040162 0.754625 0.472991 O\n0.565905 0.233297 0.491253 O\n0.542395 0.748720 0.489593 O\n0.055831 0.240183 0.489321 O\n0.273362 0.668561 0.023187 O\n0.367785 0.174284 0.989344 O\n0.850674 0.905220 0.162827 O\n0.945934 0.290068 0.953083 O\n0.721843 0.559516 0.794034 O\n0.531321 0.464374 0.197972 O\n0.123714 0.905744 0.778906 O\n",
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"elements": [
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"formula_full": "V2 Bi4 O11",
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"updated_at": "2021-11-28T01:36:30.841000Z",
"spacegroup": 1
},
{
"id": "mp-1208212",
"created_at": "2022-09-04T14:44:16.606537Z",
"structure_string": "Tm8 In4 Au8\n1.0\n0.000000 0.000000 7.098019\n8.279115 0.000000 0.000000\n0.000000 8.279115 0.000000\nTm In Au\n8 4 8\ndirect\n0.249918 0.344881 0.344881 Tm\n0.750082 0.655119 0.655119 Tm\n0.249918 0.655119 0.655119 Tm\n0.749918 0.155119 0.844881 Tm\n0.250082 0.155119 0.844881 Tm\n0.750082 0.344881 0.344881 Tm\n0.250082 0.844881 0.155119 Tm\n0.749918 0.844881 0.155119 Tm\n0.250000 0.000000 0.500000 In\n0.750000 0.000000 0.500000 In\n0.250000 0.500000 0.000000 In\n0.750000 0.500000 0.000000 In\n0.000000 0.135818 0.135818 Au\n0.000000 0.864182 0.864182 Au\n0.500000 0.364182 0.635818 Au\n0.500000 0.635818 0.364182 Au\n0.000000 0.363204 0.636796 Au\n0.000000 0.636796 0.363204 Au\n0.500000 0.863204 0.863204 Au\n0.500000 0.136796 0.136796 Au\n",
"nsites": 20,
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"elements": [
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"density": 11.558258360557147,
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"volume": 486.5248056416894,
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"formula_full": "Tm8 In4 Au8",
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"energy": -84.8165127,
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"spacegroup": 127
},
{
"id": "mp-1377939",
"created_at": "2022-09-04T14:44:16.616205Z",
"structure_string": "Mn6 Nb4 O18\n1.0\n2.634868 -4.563725 0.000000\n2.634868 4.563725 0.000000\n0.000000 0.000000 14.601659\nMn Nb O\n6 4 18\ndirect\n0.666667 0.333333 0.682964 Mn\n0.666667 0.333333 0.977593 Mn\n0.666667 0.333333 0.477593 Mn\n0.333333 0.666667 0.505693 Mn\n0.333333 0.666667 0.005693 Mn\n0.666667 0.333333 0.182964 Mn\n0.000000 0.000000 0.857663 Nb\n0.000000 0.000000 0.145464 Nb\n0.000000 0.000000 0.645464 Nb\n0.000000 0.000000 0.357663 Nb\n0.361496 0.325992 0.091029 O\n0.678904 0.698017 0.920663 O\n0.929739 0.242881 0.243945 O\n0.313142 0.070261 0.243945 O\n0.964497 0.638504 0.091029 O\n0.674008 0.638504 0.591029 O\n0.757119 0.070261 0.743945 O\n0.019113 0.321096 0.920663 O\n0.019113 0.698017 0.420663 O\n0.361496 0.035503 0.591029 O\n0.313142 0.242881 0.743945 O\n0.964497 0.325992 0.591029 O\n0.757119 0.686858 0.243945 O\n0.301983 0.980887 0.920663 O\n0.674008 0.035503 0.091029 O\n0.678904 0.980887 0.420663 O\n0.301983 0.321096 0.420663 O\n0.929739 0.686858 0.743945 O\n",
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"density_atomic": 0.07973472556203207,
"volume": 351.16443685777216,
"volume_molar": 7.552720245227271,
"formula_full": "Mn6 Nb4 O18",
"formula_reduced": "Mn3Nb2O9",
"formula_anonymous": "A2B3C9",
"energy": -253.24960765,
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"updated_at": "2021-11-28T01:36:34.299000Z",
"spacegroup": 158
},
{
"id": "mp-1199796",
"created_at": "2022-09-04T14:44:16.624251Z",
"structure_string": "Gd18 C18 O72\n1.0\n6.118545 -10.597631 0.000000\n6.118545 10.597631 0.000000\n0.000000 0.000000 9.771643\nGd C O\n18 18 72\ndirect\n0.435856 0.221421 0.260063 Gd\n0.778579 0.214435 0.260063 Gd\n0.785565 0.564144 0.260063 Gd\n0.435856 0.221421 0.739937 Gd\n0.778579 0.214435 0.739937 Gd\n0.785565 0.564144 0.739937 Gd\n0.103637 0.555777 0.243777 Gd\n0.444223 0.547860 0.243777 Gd\n0.452140 0.896363 0.243777 Gd\n0.103637 0.555777 0.756223 Gd\n0.444223 0.547860 0.756223 Gd\n0.452140 0.896363 0.756223 Gd\n0.119759 0.889933 0.244595 Gd\n0.110067 0.229826 0.244595 Gd\n0.770174 0.880241 0.244595 Gd\n0.119759 0.889933 0.755405 Gd\n0.110067 0.229826 0.755405 Gd\n0.770174 0.880241 0.755405 Gd\n0.157159 0.471718 0.500000 C\n0.528282 0.685441 0.500000 C\n0.314559 0.842841 0.500000 C\n0.555680 0.426196 0.500000 C\n0.573804 0.129484 0.500000 C\n0.870516 0.444320 0.500000 C\n0.196356 0.027445 0.500000 C\n0.972555 0.168911 0.500000 C\n0.831089 0.803644 0.500000 C\n0.242592 0.781110 0.000000 C\n0.218890 0.461481 0.000000 C\n0.538519 0.757408 0.000000 C\n0.892796 0.795837 0.000000 C\n0.204163 0.096959 0.000000 C\n0.903041 0.107204 0.000000 C\n0.487669 0.355097 0.000000 C\n0.644903 0.132571 0.000000 C\n0.867429 0.512331 0.000000 C\n0.153112 0.576180 0.500000 O\n0.423820 0.576931 0.500000 O\n0.423069 0.846888 0.500000 O\n0.157137 0.421992 0.384085 O\n0.578008 0.735145 0.384085 O\n0.264855 0.842863 0.384085 O\n0.157137 0.421992 0.615915 O\n0.578008 0.735145 0.615915 O\n0.264855 0.842863 0.615915 O\n0.496130 0.303874 0.500000 O\n0.696126 0.192257 0.500000 O\n0.807743 0.503870 0.500000 O\n0.514621 0.099724 0.384580 O\n0.900276 0.414897 0.384580 O\n0.585103 0.485379 0.384580 O\n0.514621 0.099724 0.615420 O\n0.900276 0.414897 0.615420 O\n0.585103 0.485379 0.615420 O\n0.093271 0.919191 0.500000 O\n0.080809 0.174080 0.500000 O\n0.825920 0.906729 0.500000 O\n0.246964 0.078132 0.384671 O\n0.921868 0.168832 0.384671 O\n0.831168 0.753036 0.384671 O\n0.246964 0.078132 0.615329 O\n0.921868 0.168832 0.615329 O\n0.831168 0.753036 0.615329 O\n0.164740 0.529558 0.000000 O\n0.470442 0.635182 0.000000 O\n0.364818 0.835260 0.000000 O\n0.182061 0.754327 0.115435 O\n0.245673 0.427735 0.115435 O\n0.572265 0.817939 0.115435 O\n0.182061 0.754327 0.884565 O\n0.245673 0.427735 0.884565 O\n0.572265 0.817939 0.884565 O\n0.145550 0.975413 0.000000 O\n0.024587 0.170137 0.000000 O\n0.829863 0.854450 0.000000 O\n0.923800 0.766982 0.115907 O\n0.233018 0.156818 0.115907 O\n0.843182 0.076200 0.115907 O\n0.923800 0.766982 0.884093 O\n0.233018 0.156818 0.884093 O\n0.843182 0.076200 0.884093 O\n0.484880 0.247669 0.000000 O\n0.752331 0.237210 0.000000 O\n0.762790 0.515120 0.000000 O\n0.487803 0.405875 0.115743 O\n0.594125 0.081928 0.115743 O\n0.918072 0.512197 0.115743 O\n0.487803 0.405875 0.884257 O\n0.594125 0.081928 0.884257 O\n0.918072 0.512197 0.884257 O\n0.666667 0.333333 0.241444 O\n0.666667 0.333333 0.758556 O\n0.333333 0.666667 0.254443 O\n0.333333 0.666667 0.745557 O\n0.000000 0.000000 0.256350 O\n0.000000 0.000000 0.743650 O\n0.992454 0.335793 0.190969 O\n0.664207 0.656661 0.190969 O\n0.343339 0.007546 0.190969 O\n0.992454 0.335793 0.809031 O\n0.664207 0.656661 0.809031 O\n0.343339 0.007546 0.809031 O\n0.007774 0.675832 0.309196 O\n0.324168 0.331943 0.309196 O\n0.668057 0.992226 0.309196 O\n0.007774 0.675832 0.690804 O\n0.324168 0.331943 0.690804 O\n0.668057 0.992226 0.690804 O\n",
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"formula_reduced": "GdCO4",
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{
"id": "mp-1114101",
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"structure_string": "Rb2 Tl2 Br6\n1.0\n0.000000 5.900346 5.900346\n5.900346 0.000000 5.900346\n5.900346 5.900346 0.000000\nRb Tl Br\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.762168 0.237832 0.237832 Br\n0.237832 0.237832 0.762168 Br\n0.237832 0.762168 0.762168 Br\n0.237832 0.762168 0.237832 Br\n0.762168 0.237832 0.762168 Br\n0.762168 0.762168 0.237832 Br\n",
"nsites": 10,
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],
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"formula_full": "Rb2 Tl2 Br6",
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},
{
"id": "mp-1226104",
"created_at": "2022-09-04T14:44:16.630115Z",
"structure_string": "Cr2 Fe4 As12\n1.0\n2.899986 0.000000 0.000000\n0.000000 5.393796 0.000000\n0.000000 0.015001 18.309422\nCr Fe As\n2 4 12\ndirect\n0.500000 0.499917 0.666955 Cr\n0.500000 0.500083 0.333045 Cr\n0.500000 0.500000 0.000000 Fe\n0.000000 0.001620 0.836053 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.998380 0.163947 Fe\n0.500000 0.316116 0.791535 As\n0.500000 0.316538 0.456958 As\n0.500000 0.320639 0.119296 As\n0.500000 0.683462 0.543042 As\n0.500000 0.683884 0.208465 As\n0.500000 0.679361 0.880704 As\n0.000000 0.832102 0.715816 As\n0.000000 0.832518 0.381336 As\n0.000000 0.819786 0.045484 As\n0.000000 0.167482 0.618664 As\n0.000000 0.167898 0.284184 As\n0.000000 0.180214 0.954516 As\n",
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"elements": [
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"volume": 286.3947501211248,
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{
"id": "mp-21723",
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"structure_string": "Si12 Pb12 O36\n1.0\n7.153112 0.000000 0.000000\n0.000000 11.403876 0.000000\n0.000000 6.546210 11.526018\nSi Pb O\n12 12 36\ndirect\n0.817515 0.750806 0.463530 Si\n0.817515 0.249194 0.036470 Si\n0.182485 0.249194 0.536470 Si\n0.182485 0.750806 0.963530 Si\n0.593531 0.137038 0.893028 Si\n0.593531 0.862962 0.606972 Si\n0.406469 0.862962 0.106972 Si\n0.406469 0.137038 0.393028 Si\n0.872659 0.464995 0.654018 Si\n0.872659 0.535005 0.845982 Si\n0.127341 0.535005 0.345982 Si\n0.127341 0.464995 0.154018 Si\n0.694979 0.199069 0.602445 Pb\n0.694979 0.800931 0.897555 Pb\n0.305021 0.800931 0.397555 Pb\n0.305021 0.199069 0.102445 Pb\n0.615762 0.566624 0.345301 Pb\n0.615762 0.433376 0.154699 Pb\n0.384238 0.433376 0.654699 Pb\n0.384238 0.566624 0.845301 Pb\n0.940147 0.868607 0.178056 Pb\n0.940147 0.131393 0.321944 Pb\n0.059853 0.131393 0.821944 Pb\n0.059853 0.868607 0.678056 Pb\n0.953362 0.858229 0.358781 O\n0.953362 0.141771 0.141219 O\n0.046638 0.141771 0.641219 O\n0.046638 0.858229 0.858781 O\n0.629235 0.717263 0.413437 O\n0.629235 0.282737 0.086563 O\n0.370765 0.282737 0.586563 O\n0.370765 0.717263 0.913437 O\n0.574760 0.755873 0.167039 O\n0.574760 0.244127 0.332961 O\n0.425240 0.244127 0.832961 O\n0.425240 0.755873 0.667039 O\n0.713933 0.098930 0.806747 O\n0.713933 0.901070 0.693253 O\n0.941898 0.613426 0.545320 O\n0.286067 0.901070 0.193253 O\n0.052065 0.365670 0.709307 O\n0.052065 0.634330 0.790693 O\n0.947935 0.634330 0.290693 O\n0.947935 0.365670 0.209307 O\n0.709748 0.401380 0.608746 O\n0.709748 0.598620 0.891254 O\n0.290252 0.598620 0.391254 O\n0.290252 0.401380 0.108746 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.226159 0.500000 0.250000 O\n0.773841 0.500000 0.750000 O\n0.239357 0.182379 0.454549 O\n0.239357 0.817621 0.045451 O\n0.760643 0.817621 0.545451 O\n0.760643 0.182379 0.954549 O\n0.058102 0.613426 0.045320 O\n0.058102 0.386574 0.454680 O\n0.941898 0.386574 0.954680 O\n0.286067 0.098930 0.306747 O\n",
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