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{
"id": "mp-1100189",
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"structure_string": "Ce34 Se68\n1.0\n-16.837823 -16.837823 0.000000\n-16.837823 0.000000 -16.837823\n-0.000000 -16.837823 -16.837823\nCe Se\n34 68\ndirect\n0.265078 0.994012 0.370484 Ce\n0.870484 0.370425 0.765078 Ce\n0.870425 0.370484 0.994012 Ce\n0.494013 0.765078 0.370425 Ce\n0.265078 0.370425 0.994012 Ce\n0.870484 0.994012 0.370425 Ce\n0.870425 0.765078 0.370484 Ce\n0.494013 0.370484 0.765078 Ce\n0.265078 0.370484 0.370425 Ce\n0.870484 0.765078 0.994012 Ce\n0.870425 0.994012 0.765078 Ce\n0.494013 0.370425 0.370484 Ce\n0.734922 0.005987 0.629516 Ce\n0.129516 0.629575 0.234922 Ce\n0.129575 0.629516 0.005987 Ce\n0.505988 0.234922 0.629575 Ce\n0.734922 0.629575 0.005987 Ce\n0.129516 0.005987 0.629575 Ce\n0.129575 0.234922 0.629516 Ce\n0.505988 0.629516 0.234922 Ce\n0.734922 0.629516 0.629575 Ce\n0.129516 0.234922 0.005987 Ce\n0.129575 0.005987 0.234922 Ce\n0.505988 0.629575 0.629516 Ce\n0.717174 0.848478 0.217174 Ce\n0.717174 0.217174 0.217174 Ce\n0.717174 0.217174 0.848478 Ce\n0.348478 0.217174 0.217174 Ce\n0.282826 0.151522 0.782826 Ce\n0.282826 0.782826 0.782826 Ce\n0.282826 0.782826 0.151522 Ce\n0.651522 0.782826 0.782826 Ce\n0.625000 0.125000 0.125000 Ce\n0.375000 0.875000 0.875000 Ce\n0.999827 0.000432 0.686939 Se\n0.186939 0.312802 0.499827 Se\n0.812802 0.686939 0.000432 Se\n0.500432 0.499827 0.312802 Se\n0.999827 0.312802 0.000432 Se\n0.186939 0.000432 0.312802 Se\n0.812802 0.499827 0.686939 Se\n0.500432 0.686939 0.499827 Se\n0.999827 0.686939 0.312802 Se\n0.186939 0.499827 0.000432 Se\n0.812802 0.000432 0.499827 Se\n0.500432 0.312802 0.686939 Se\n0.000173 0.999568 0.313061 Se\n0.813061 0.687198 0.500173 Se\n0.187198 0.313061 0.999568 Se\n0.499568 0.500173 0.687198 Se\n0.000173 0.687198 0.999568 Se\n0.813061 0.999568 0.687198 Se\n0.187198 0.500173 0.313061 Se\n0.499568 0.313061 0.500173 Se\n0.000173 0.313061 0.687198 Se\n0.813061 0.500173 0.999568 Se\n0.187198 0.999568 0.500173 Se\n0.499568 0.687198 0.313061 Se\n0.393468 0.705965 0.194590 Se\n0.694590 0.705977 0.893468 Se\n0.205977 0.194590 0.705965 Se\n0.205965 0.893468 0.705977 Se\n0.393468 0.705977 0.705965 Se\n0.694590 0.705965 0.705977 Se\n0.205977 0.893468 0.194590 Se\n0.205965 0.194590 0.893468 Se\n0.393468 0.194590 0.705977 Se\n0.694590 0.893468 0.705965 Se\n0.205977 0.705965 0.893468 Se\n0.205965 0.705977 0.194590 Se\n0.606532 0.294035 0.805410 Se\n0.305410 0.294023 0.106532 Se\n0.794023 0.805410 0.294035 Se\n0.794035 0.106532 0.294023 Se\n0.606532 0.294023 0.294035 Se\n0.305410 0.294035 0.294023 Se\n0.794023 0.106532 0.805410 Se\n0.794035 0.805410 0.106532 Se\n0.606532 0.805410 0.294023 Se\n0.305410 0.106532 0.294035 Se\n0.794023 0.294035 0.106532 Se\n0.794035 0.294023 0.805410 Se\n0.873162 0.876838 0.876838 Se\n0.376838 0.373162 0.373162 Se\n0.873162 0.373162 0.876838 Se\n0.376838 0.876838 0.373162 Se\n0.873162 0.876838 0.373162 Se\n0.376838 0.373162 0.876838 Se\n0.126838 0.123162 0.123162 Se\n0.623162 0.626838 0.626838 Se\n0.126838 0.626838 0.123162 Se\n0.623162 0.123162 0.626838 Se\n0.126838 0.123162 0.626838 Se\n0.623162 0.626838 0.123162 Se\n0.671047 0.986858 0.171047 Se\n0.671047 0.171047 0.171047 Se\n0.671047 0.171047 0.986858 Se\n0.486858 0.171047 0.171047 Se\n0.328953 0.013142 0.828953 Se\n0.328953 0.828953 0.828953 Se\n0.328953 0.828953 0.013142 Se\n0.513142 0.828953 0.828953 Se\n",
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"elements": [
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"density": 1.762418022266607,
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"volume": 9547.459291733967,
"volume_molar": 56.368768387443,
"formula_full": "Ce34 Se68",
"formula_reduced": "CeSe2",
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"updated_at": "2021-11-28T01:36:37.899000Z",
"spacegroup": 227
},
{
"id": "mp-1206151",
"created_at": "2022-09-04T14:44:27.350428Z",
"structure_string": "Ce2 Mn2 Sn4\n1.0\n2.294202 -9.045477 0.000000\n2.294202 9.045477 0.000000\n0.000000 0.000000 4.783715\nCe Mn Sn\n2 2 4\ndirect\n0.610317 0.389683 0.750000 Ce\n0.389683 0.610317 0.250000 Ce\n0.816419 0.183581 0.750000 Mn\n0.183581 0.816419 0.250000 Mn\n0.956343 0.043657 0.750000 Sn\n0.043657 0.956343 0.250000 Sn\n0.247227 0.752773 0.750000 Sn\n0.752773 0.247227 0.250000 Sn\n",
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"formula_full": "Ce2 Mn2 Sn4",
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{
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"structure_string": "Y1 Zr9 O20\n1.0\n6.408558 0.000000 0.000000\n2.217312 7.046501 0.000000\n2.074194 1.256918 7.807990\nY Zr O\n1 9 20\ndirect\n0.200953 0.300506 0.599758 Y\n0.997755 0.001371 0.000179 Zr\n0.399137 0.601623 0.200521 Zr\n0.000147 0.500865 0.998360 Zr\n0.801548 0.198585 0.402037 Zr\n0.401075 0.100109 0.200660 Zr\n0.200854 0.799969 0.596792 Zr\n0.801188 0.698985 0.400047 Zr\n0.601426 0.398029 0.800370 Zr\n0.596475 0.899327 0.801118 Zr\n0.371010 0.915661 0.046148 O\n0.775819 0.515064 0.239514 O\n0.325683 0.382754 0.057981 O\n0.027542 0.184682 0.157229 O\n0.168797 0.101985 0.437108 O\n0.437916 0.780653 0.357612 O\n0.730307 0.984360 0.258300 O\n0.573540 0.715748 0.641585 O\n0.074512 0.715032 0.136822 O\n0.822584 0.392739 0.552954 O\n0.129920 0.601943 0.448045 O\n0.955855 0.315389 0.853637 O\n0.478203 0.313982 0.336423 O\n0.229194 0.978192 0.762158 O\n0.546028 0.182094 0.660959 O\n0.868427 0.913246 0.545016 O\n0.619884 0.589301 0.957247 O\n0.923191 0.785659 0.856785 O\n0.271664 0.519539 0.747130 O\n0.669358 0.112616 0.947507 O\n",
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],
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"density": 5.79227658571969,
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"formula_full": "Y1 Zr9 O20",
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"updated_at": "2021-11-28T01:36:37.615000Z",
"spacegroup": 1
},
{
"id": "mp-1212475",
"created_at": "2022-09-04T14:44:27.484262Z",
"structure_string": "Ho2 C6 S6 O36 F18\n1.0\n7.006053 -12.134839 0.000000\n7.006053 12.134839 0.000000\n0.000000 0.000000 7.601276\nHo C S O F\n2 6 6 36 18\ndirect\n0.666667 0.333333 0.750000 Ho\n0.333333 0.666667 0.250000 Ho\n0.006615 0.228718 0.750000 C\n0.993385 0.771282 0.250000 C\n0.771282 0.777898 0.750000 C\n0.228718 0.222102 0.250000 C\n0.222102 0.993385 0.750000 C\n0.777898 0.006615 0.250000 C\n0.060876 0.380818 0.750000 S\n0.939124 0.619182 0.250000 S\n0.619182 0.680058 0.750000 S\n0.380818 0.319942 0.250000 S\n0.319942 0.939124 0.750000 S\n0.680058 0.060876 0.250000 S\n0.511611 0.350946 0.750000 O\n0.488389 0.649054 0.250000 O\n0.649054 0.160665 0.750000 O\n0.350946 0.839335 0.250000 O\n0.839335 0.488389 0.750000 O\n0.160665 0.511611 0.250000 O\n0.017931 0.403008 0.589177 O\n0.982069 0.596992 0.410823 O\n0.596992 0.614923 0.589177 O\n0.982069 0.596992 0.089177 O\n0.403008 0.385077 0.410823 O\n0.017931 0.403008 0.910823 O\n0.385077 0.982069 0.589177 O\n0.403008 0.385077 0.089177 O\n0.614923 0.017931 0.410823 O\n0.596992 0.614923 0.910823 O\n0.614923 0.017931 0.089177 O\n0.385077 0.982069 0.910823 O\n0.551124 0.213700 0.539345 O\n0.448876 0.786300 0.460655 O\n0.786300 0.337425 0.539345 O\n0.448876 0.786300 0.039345 O\n0.213700 0.662575 0.460655 O\n0.551124 0.213700 0.960655 O\n0.662575 0.448876 0.539345 O\n0.213700 0.662575 0.039345 O\n0.337425 0.551124 0.460655 O\n0.786300 0.337425 0.960655 O\n0.337425 0.551124 0.039345 O\n0.662575 0.448876 0.960655 O\n0.181106 0.432080 0.750000 O\n0.818894 0.567920 0.250000 O\n0.567920 0.749027 0.750000 O\n0.432080 0.250973 0.250000 O\n0.250973 0.818894 0.750000 O\n0.749027 0.181106 0.250000 O\n0.042464 0.200253 0.605417 F\n0.957536 0.799747 0.394583 F\n0.799747 0.842211 0.605417 F\n0.957536 0.799747 0.105417 F\n0.200253 0.157789 0.394583 F\n0.042464 0.200253 0.894583 F\n0.157789 0.957536 0.605417 F\n0.200253 0.157789 0.105417 F\n0.842211 0.042464 0.394583 F\n0.799747 0.842211 0.894583 F\n0.842211 0.042464 0.105417 F\n0.157789 0.957536 0.894583 F\n0.279987 0.104609 0.750000 F\n0.720013 0.895391 0.250000 F\n0.895391 0.175378 0.750000 F\n0.104609 0.824622 0.250000 F\n0.824622 0.720013 0.750000 F\n0.175378 0.279987 0.250000 F\n",
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"spacegroup": 176
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{
"id": "mp-766493",
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"structure_string": "Mn21 O40\n1.0\n-6.553444 6.553444 4.176498\n6.553444 -6.553444 4.176498\n6.553444 6.553444 -4.176498\nMn O\n21 40\ndirect\n0.777404 0.828703 0.355065 Mn\n0.173863 0.023515 0.448696 Mn\n0.979752 0.929322 0.151375 Mn\n0.777947 0.828377 0.848625 Mn\n0.500000 0.500000 0.000000 Mn\n0.171623 0.020248 0.949570 Mn\n0.473638 0.422339 0.644935 Mn\n0.878946 0.624824 0.253033 Mn\n0.374087 0.121054 0.745878 Mn\n0.577661 0.222596 0.051299 Mn\n0.775525 0.324263 0.350523 Mn\n0.675737 0.026259 0.451262 Mn\n0.574997 0.224475 0.548738 Mn\n0.274832 0.826137 0.849652 Mn\n0.976485 0.425180 0.150348 Mn\n0.171297 0.526362 0.948701 Mn\n0.375176 0.628209 0.254122 Mn\n0.973741 0.425003 0.649477 Mn\n0.371791 0.625913 0.746967 Mn\n0.070678 0.222053 0.050430 Mn\n0.574820 0.725168 0.551304 Mn\n0.535240 0.604301 0.356383 O\n0.015608 0.047470 0.345165 O\n0.844548 0.976363 0.043925 O\n0.199377 0.155452 0.131814 O\n0.023637 0.067563 0.868186 O\n0.930265 0.785832 0.433153 O\n0.352678 0.497112 0.566847 O\n0.527129 0.583480 0.830484 O\n0.752996 0.696645 0.169516 O\n0.420068 0.263329 0.465433 O\n0.103658 0.870964 0.256573 O\n0.702305 0.670444 0.654835 O\n0.932437 0.800623 0.956075 O\n0.247918 0.178857 0.643617 O\n0.814332 0.446523 0.543476 O\n0.416520 0.247004 0.943650 O\n0.647786 0.378375 0.243694 O\n0.553477 0.096953 0.367808 O\n0.595907 0.352214 0.730589 O\n0.821143 0.464760 0.069061 O\n0.998744 0.552665 0.333597 O\n0.329556 0.984392 0.031862 O\n0.152914 0.896342 0.767306 O\n0.903047 0.270855 0.456524 O\n0.334853 0.001256 0.553922 O\n0.502888 0.069735 0.855566 O\n0.736671 0.202105 0.156739 O\n0.214168 0.647322 0.144434 O\n0.447335 0.780932 0.446078 O\n0.045365 0.579932 0.843261 O\n0.729145 0.185668 0.632192 O\n0.129036 0.385609 0.232694 O\n0.219068 0.665147 0.666403 O\n0.395699 0.752082 0.930939 O\n0.952530 0.297695 0.968138 O\n0.621625 0.865318 0.269411 O\n0.797895 0.954635 0.534567 O\n0.303355 0.472871 0.056350 O\n0.134682 0.404093 0.756306 O\n0.614391 0.847086 0.743427 O\n",
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{
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"structure_string": "Mg6 Ni1 Sn1 O8\n1.0\n8.774972 -0.000000 0.000000\n-0.000000 4.393027 0.000000\n0.000000 0.000000 4.393027\nMg Ni Sn O\n6 1 1 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.259115 -0.000000 0.500000 Mg\n0.740885 0.000000 0.500000 Mg\n0.259115 0.500000 -0.000000 Mg\n0.740885 0.500000 0.000000 Mg\n0.000000 0.000000 -0.000000 Ni\n0.000000 0.500000 0.500000 Sn\n0.259698 0.000000 -0.000000 O\n0.740302 -0.000000 0.000000 O\n0.266259 0.500000 0.500000 O\n0.733741 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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{
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{
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{
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{
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"structure_string": "Li8 Mn12 Fe4 O32\n1.0\n8.306620 0.000944 0.006092\n0.000946 8.299197 0.001467\n0.006096 0.001457 8.308609\nLi Mn Fe O\n8 12 4 32\ndirect\n0.004277 0.004032 0.004297 Li\n0.245294 0.245194 0.245244 Li\n0.254574 0.754565 0.745591 Li\n0.495503 0.995748 0.504549 Li\n0.504994 0.495389 0.995650 Li\n0.745952 0.254425 0.754808 Li\n0.754284 0.745967 0.254523 Li\n0.995215 0.504767 0.495482 Li\n0.118293 0.131454 0.624968 Mn\n0.124844 0.381638 0.868271 Mn\n0.131702 0.625281 0.118334 Mn\n0.368333 0.374877 0.618195 Mn\n0.375109 0.618352 0.368244 Mn\n0.381512 0.868512 0.124823 Mn\n0.618354 0.368542 0.375033 Mn\n0.625066 0.118290 0.131673 Mn\n0.631641 0.874871 0.881504 Mn\n0.868467 0.124928 0.381707 Mn\n0.874907 0.881458 0.631691 Mn\n0.881423 0.631680 0.875001 Mn\n0.125108 0.875026 0.375052 Fe\n0.375040 0.125329 0.875117 Fe\n0.624837 0.624735 0.625154 Fe\n0.875338 0.375061 0.125374 Fe\n0.099303 0.123674 0.392478 O\n0.107381 0.900489 0.623511 O\n0.115867 0.616196 0.884181 O\n0.126262 0.150514 0.857422 O\n0.123532 0.392225 0.099156 O\n0.133987 0.366156 0.634185 O\n0.142302 0.626250 0.349191 O\n0.150917 0.857780 0.126509 O\n0.349008 0.142168 0.626615 O\n0.357501 0.374006 0.849102 O\n0.365936 0.633845 0.134054 O\n0.376399 0.607784 0.599025 O\n0.373614 0.849555 0.357274 O\n0.384077 0.383796 0.384072 O\n0.392722 0.099443 0.123356 O\n0.400870 0.876256 0.892434 O\n0.599195 0.375910 0.607393 O\n0.607383 0.599391 0.376405 O\n0.615967 0.883879 0.115754 O\n0.626768 0.349427 0.142475 O\n0.623717 0.107976 0.900942 O\n0.634180 0.133766 0.365786 O\n0.642307 0.873963 0.650914 O\n0.650880 0.642288 0.873557 O\n0.849181 0.357664 0.373528 O\n0.857842 0.125893 0.150837 O\n0.865810 0.866168 0.865834 O\n0.876451 0.892121 0.400976 O\n0.873296 0.650574 0.642687 O\n0.884006 0.116125 0.615848 O\n0.892529 0.400654 0.876655 O\n0.900745 0.624082 0.107699 O\n",
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}