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{
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{
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{
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{
"id": "mp-7067",
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"structure_string": "Ca1 Cd2 As2\n1.0\n2.228519 -3.859908 0.000000\n2.228519 3.859908 0.000000\n0.000000 0.000000 7.240375\nCa Cd As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.634025 Cd\n0.666667 0.333333 0.365975 Cd\n0.333333 0.666667 0.235341 As\n0.666667 0.333333 0.764659 As\n",
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"spacegroup": 164
},
{
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"created_at": "2022-09-04T14:46:06.992379Z",
"structure_string": "Pr2 Nd2\n1.0\n1.853756 -3.210800 0.000000\n1.853756 3.210800 0.000000\n0.000000 0.000000 11.971509\nPr Nd\n2 2\ndirect\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.333333 0.666667 0.250000 Nd\n0.666667 0.333333 0.750000 Nd\n",
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"spacegroup": 194
},
{
"id": "mp-1203661",
"created_at": "2022-09-04T14:46:05.417101Z",
"structure_string": "K5 Rb10 Cr5 F30\n1.0\n-7.004348 7.004348 4.526183\n7.004348 -7.004348 4.526183\n7.004348 7.004348 -4.526183\nK Rb Cr F\n5 10 5 30\ndirect\n0.500000 0.500000 0.000000 K\n0.733940 0.087720 0.821660 K\n0.912280 0.733940 0.646220 K\n0.266060 0.912280 0.178340 K\n0.087720 0.266060 0.353780 K\n0.250000 0.750000 0.500000 Rb\n0.750000 0.250000 0.500000 Rb\n0.379580 0.061501 0.893953 Rb\n0.485627 0.379580 0.318080 Rb\n0.167547 0.485627 0.106047 Rb\n0.061501 0.167547 0.681920 Rb\n0.620420 0.938499 0.106047 Rb\n0.514373 0.620420 0.681920 Rb\n0.832453 0.514373 0.893953 Rb\n0.938499 0.832453 0.318080 Rb\n0.000000 0.000000 0.000000 Cr\n0.196922 0.594835 0.791757 Cr\n0.405165 0.196922 0.602088 Cr\n0.803078 0.405165 0.208243 Cr\n0.594835 0.803078 0.397912 Cr\n0.062986 0.874581 0.937567 F\n0.125419 0.062986 0.188406 F\n0.937014 0.125419 0.062433 F\n0.874581 0.937014 0.811594 F\n0.215546 0.215546 0.000000 F\n0.784454 0.784454 0.000000 F\n0.329031 0.551845 0.880876 F\n0.448155 0.329031 0.777186 F\n0.670969 0.448155 0.119124 F\n0.551845 0.670969 0.222814 F\n0.154292 0.461212 0.615504 F\n0.538788 0.154292 0.693081 F\n0.845708 0.538788 0.384496 F\n0.461212 0.845708 0.306919 F\n0.065629 0.637573 0.703202 F\n0.362427 0.065629 0.428056 F\n0.934371 0.362427 0.296798 F\n0.637573 0.934371 0.571944 F\n0.242179 0.727453 0.969631 F\n0.272547 0.242179 0.514726 F\n0.757821 0.272547 0.030369 F\n0.727453 0.757821 0.485274 F\n0.416556 0.812696 0.794724 F\n0.621832 0.416556 0.603860 F\n0.017972 0.621832 0.205276 F\n0.812696 0.017972 0.396140 F\n0.583444 0.187304 0.205276 F\n0.378168 0.583444 0.396140 F\n0.982028 0.378168 0.794724 F\n0.187304 0.982028 0.603860 F\n",
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"volume": 888.2342815181454,
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"formula_full": "K5 Rb10 Cr5 F30",
"formula_reduced": "KRb2CrF6",
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{
"id": "mp-8675",
"created_at": "2022-09-04T14:46:05.421205Z",
"structure_string": "Hg4 Pd4\n1.0\n5.323322 0.000000 0.000000\n0.000000 5.323322 0.000000\n0.000000 0.000000 5.323322\nHg Pd\n4 4\ndirect\n0.843565 0.656435 0.343565 Hg\n0.656435 0.343565 0.843565 Hg\n0.343565 0.843565 0.656435 Hg\n0.156435 0.156435 0.156435 Hg\n0.152547 0.347453 0.652547 Pd\n0.347453 0.652547 0.152547 Pd\n0.652547 0.152547 0.347453 Pd\n0.847453 0.847453 0.847453 Pd\n",
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{
"id": "mp-571478",
"created_at": "2022-09-04T14:46:05.425386Z",
"structure_string": "Sn4 Hg28 As16 I24\n1.0\n13.504710 0.000000 0.000000\n0.000000 13.504710 0.000000\n0.000000 0.000000 13.504710\nSn Hg As I\n4 28 16 24\ndirect\n0.764977 0.764977 0.764977 Sn\n0.235023 0.264977 0.735023 Sn\n0.264977 0.735023 0.235023 Sn\n0.735023 0.235023 0.264977 Sn\n0.318307 0.097976 0.076474 Hg\n0.068806 0.499781 0.751055 Hg\n0.431194 0.500219 0.251055 Hg\n0.931194 0.999781 0.748945 Hg\n0.535098 0.464902 0.964902 Hg\n0.681693 0.597976 0.423526 Hg\n0.576474 0.181693 0.902024 Hg\n0.035098 0.035098 0.035098 Hg\n0.181693 0.902024 0.576474 Hg\n0.248945 0.568806 0.000219 Hg\n0.902024 0.576474 0.181693 Hg\n0.251055 0.431194 0.500219 Hg\n0.748945 0.931194 0.999781 Hg\n0.499781 0.751055 0.068806 Hg\n0.597976 0.423526 0.681693 Hg\n0.097976 0.076474 0.318307 Hg\n0.818307 0.402024 0.923526 Hg\n0.923526 0.818307 0.402024 Hg\n0.500219 0.251055 0.431194 Hg\n0.402024 0.923526 0.818307 Hg\n0.464902 0.964902 0.535098 Hg\n0.423526 0.681693 0.597976 Hg\n0.076474 0.318307 0.097976 Hg\n0.999781 0.748945 0.931194 Hg\n0.568806 0.000219 0.248945 Hg\n0.964902 0.535098 0.464902 Hg\n0.751055 0.068806 0.499781 Hg\n0.000219 0.248945 0.568806 Hg\n0.963819 0.463819 0.036181 As\n0.536181 0.536181 0.536181 As\n0.073767 0.426233 0.573767 As\n0.069162 0.569162 0.930838 As\n0.856357 0.643643 0.356357 As\n0.643643 0.356357 0.856357 As\n0.036181 0.963819 0.463819 As\n0.430838 0.430838 0.430838 As\n0.143643 0.143643 0.143643 As\n0.573767 0.073767 0.426233 As\n0.569162 0.930838 0.069162 As\n0.930838 0.069162 0.569162 As\n0.426233 0.573767 0.073767 As\n0.356357 0.856357 0.643643 As\n0.926233 0.926233 0.926233 As\n0.463819 0.036181 0.963819 As\n0.526307 0.736275 0.314252 I\n0.786849 0.187532 0.055428 I\n0.713151 0.812468 0.555428 I\n0.814252 0.973693 0.263725 I\n0.687532 0.444572 0.213151 I\n0.185748 0.473693 0.236275 I\n0.555428 0.713151 0.812468 I\n0.444572 0.213151 0.687532 I\n0.763725 0.685748 0.026307 I\n0.236275 0.185748 0.473693 I\n0.473693 0.236275 0.185748 I\n0.286849 0.312468 0.944572 I\n0.312468 0.944572 0.286849 I\n0.685748 0.026307 0.763725 I\n0.055428 0.786849 0.187532 I\n0.944572 0.286849 0.312468 I\n0.026307 0.763725 0.685748 I\n0.736275 0.314252 0.526307 I\n0.187532 0.055428 0.786849 I\n0.263725 0.814252 0.973693 I\n0.213151 0.687532 0.444572 I\n0.812468 0.555428 0.713151 I\n0.314252 0.526307 0.736275 I\n0.973693 0.263725 0.814252 I\n",
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"formula_full": "Sn4 Hg28 As16 I24",
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{
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"created_at": "2022-09-04T14:46:05.428207Z",
"structure_string": "Se2 S4 N4 O4\n1.0\n2.361866 8.400167 0.000000\n-2.361866 8.400167 0.000000\n0.000000 0.713719 7.824560\nSe S N O\n2 4 4 4\ndirect\n0.131027 0.868973 0.750000 Se\n0.868973 0.131027 0.250000 Se\n0.178565 0.511024 0.635161 S\n0.488976 0.821435 0.864839 S\n0.821435 0.488976 0.364839 S\n0.511024 0.178565 0.135161 S\n0.326365 0.527462 0.698660 N\n0.472538 0.673635 0.801340 N\n0.673635 0.472538 0.301340 N\n0.527462 0.326365 0.198660 N\n0.857166 0.787869 0.611783 O\n0.212131 0.142834 0.888217 O\n0.787869 0.857166 0.111783 O\n0.142834 0.212131 0.388217 O\n",
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"elements": [
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"formula_full": "Se2 S4 N4 O4",
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{
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"structure_string": "Li4 Co7 O2 F14\n1.0\n6.051681 0.000000 0.000000\n-2.911185 5.349836 0.000000\n-2.897808 -1.874823 10.001476\nLi Co O F\n4 7 2 14\ndirect\n0.640646 0.348988 0.444757 Li\n0.376353 0.168790 0.056463 Li\n0.624987 0.825223 0.947340 Li\n0.374026 0.665905 0.558382 Li\n0.003908 0.488105 0.994084 Co\n0.524604 0.749691 0.250342 Co\n0.989652 0.235162 0.244109 Co\n0.996948 0.749408 0.749633 Co\n0.979762 0.990076 0.499722 Co\n0.981232 0.756526 0.251273 Co\n0.495776 0.244601 0.748108 Co\n0.769600 0.663654 0.375201 O\n0.765928 0.892585 0.142062 O\n0.243429 0.375351 0.121527 F\n0.744473 0.393246 0.639072 F\n0.238481 0.844054 0.130682 F\n0.246091 0.874379 0.629486 F\n0.759031 0.856645 0.625774 F\n0.770430 0.383880 0.121547 F\n0.233845 0.644475 0.881166 F\n0.243444 0.138326 0.375797 F\n0.762376 0.140772 0.376275 F\n0.738830 0.147056 0.878838 F\n0.233828 0.614517 0.352244 F\n0.252075 0.339420 0.617728 F\n0.255253 0.105413 0.864087 F\n0.754995 0.613754 0.874302 F\n",
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{
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{
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"structure_string": "Li4 Ti2 Cr2 O8\n1.0\n5.203895 -0.227652 -0.000039\n2.072804 4.778324 -0.000014\n-0.000045 0.000004 5.907856\nLi Ti Cr O\n4 2 2 8\ndirect\n0.000003 0.499984 0.250371 Li\n0.500028 0.999985 0.749561 Li\n0.500006 0.499961 0.000104 Li\n0.999995 0.999989 0.499859 Li\n0.500057 0.999980 0.248429 Ti\n0.999977 0.499996 0.751428 Ti\n0.500053 0.499982 0.499923 Cr\n0.999817 0.000133 0.000347 Cr\n0.280805 0.761905 0.260973 O\n0.761741 0.280576 0.739052 O\n0.719188 0.238093 0.260982 O\n0.238258 0.719402 0.739023 O\n0.738718 0.738689 0.499967 O\n0.240568 0.240529 0.000005 O\n0.759519 0.759508 0.000016 O\n0.261266 0.261288 0.499961 O\n",
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{
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"structure_string": "Ca7 Si6 H4 C1 O23\n1.0\n7.671788 5.555871 0.000000\n-7.671788 5.555871 0.000000\n0.000000 2.869357 6.046944\nCa Si H C O\n7 6 4 1 23\ndirect\n0.998035 0.998035 0.540052 Ca\n0.327013 0.057107 0.999314 Ca\n0.057107 0.327013 0.999314 Ca\n0.239086 0.739276 0.514225 Ca\n0.739276 0.239086 0.514225 Ca\n0.917355 0.625035 0.025873 Ca\n0.625035 0.917355 0.025873 Ca\n0.820054 0.611951 0.578832 Si\n0.611951 0.820054 0.578832 Si\n0.663095 0.309898 0.016102 Si\n0.309898 0.663095 0.016102 Si\n0.370091 0.160258 0.443920 Si\n0.160258 0.370091 0.443920 Si\n0.335653 0.335653 0.706887 H\n0.428896 0.428896 0.834875 H\n0.661028 0.661028 0.296433 H\n0.572414 0.572414 0.158198 H\n0.000806 0.000806 0.001376 C\n0.969053 0.727403 0.620274 O\n0.727403 0.969053 0.620274 O\n0.717376 0.717376 0.497520 O\n0.699116 0.480110 0.827257 O\n0.480110 0.699116 0.827257 O\n0.850972 0.525049 0.404528 O\n0.525049 0.850972 0.404528 O\n0.808139 0.335936 0.110884 O\n0.335936 0.808139 0.110884 O\n0.620347 0.166083 0.922109 O\n0.166083 0.620347 0.922109 O\n0.503365 0.294992 0.205473 O\n0.294992 0.503365 0.205473 O\n0.453665 0.128444 0.621902 O\n0.128444 0.453665 0.621902 O\n0.263900 0.010777 0.394428 O\n0.010777 0.263900 0.394428 O\n0.246547 0.246547 0.532082 O\n0.050643 0.903972 0.929013 O\n0.903972 0.050643 0.929013 O\n0.057991 0.057991 0.135667 O\n0.336353 0.336353 0.854676 O\n0.664114 0.664114 0.144164 O\n",
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}