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{
"id": "mp-1227365",
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{
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"structure_string": "Mn1 Zn13\n1.0\n3.802612 5.411244 0.000000\n-3.802612 5.411244 0.000000\n0.000000 0.940232 5.092173\nMn Zn\n1 13\ndirect\n0.000000 0.000000 0.500000 Mn\n0.356325 0.997016 0.197603 Zn\n0.643675 0.002984 0.802397 Zn\n0.002984 0.643675 0.802397 Zn\n0.997016 0.356325 0.197603 Zn\n0.626088 0.218977 0.321153 Zn\n0.373912 0.781023 0.678847 Zn\n0.781023 0.373912 0.678847 Zn\n0.218977 0.626088 0.321153 Zn\n0.000000 0.000000 0.000000 Zn\n0.612994 0.612994 0.066636 Zn\n0.387006 0.387006 0.933364 Zn\n0.779150 0.779150 0.363077 Zn\n0.220850 0.220850 0.636923 Zn\n",
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"spacegroup": 12
},
{
"id": "mp-1235043",
"created_at": "2022-09-04T14:46:53.138333Z",
"structure_string": "Ba2 Li1 Sm1 Co1 Cu2 O7\n1.0\n3.839803 0.000000 0.000000\n0.000000 3.999796 0.000000\n0.000000 0.000000 14.238459\nBa Li Sm Co Cu O\n2 1 1 1 2 7\ndirect\n0.500000 0.500000 0.093764 Ba\n0.500000 0.500000 0.806431 Ba\n0.500000 0.500000 0.362642 Li\n0.500000 0.500000 0.546572 Sm\n0.000000 0.000000 0.960008 Co\n0.000000 0.000000 0.414834 Cu\n0.000000 0.000000 0.654257 Cu\n0.500000 0.000000 0.417659 O\n0.500000 0.000000 0.636693 O\n0.000000 0.000000 0.091349 O\n0.000000 0.000000 0.832576 O\n0.000000 0.500000 0.422719 O\n0.000000 0.500000 0.643397 O\n0.000000 0.500000 0.961542 O\n",
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"formula_full": "Ba2 Li1 Sm1 Co1 Cu2 O7",
"formula_reduced": "Ba2LiSmCoCu2O7",
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"energy": -89.96335567,
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"spacegroup": 25
},
{
"id": "mp-28629",
"created_at": "2022-09-04T14:46:53.151051Z",
"structure_string": "Ta5 B6\n1.0\n1.579672 -11.371602 0.000000\n1.579672 11.371602 0.000000\n0.000000 0.000000 3.307158\nTa B\n5 6\ndirect\n0.194505 0.805495 0.500000 Ta\n0.805495 0.194505 0.500000 Ta\n0.385728 0.614272 0.000000 Ta\n0.614272 0.385728 0.000000 Ta\n0.000000 0.000000 0.000000 Ta\n0.460290 0.539710 0.500000 B\n0.539710 0.460290 0.500000 B\n0.273132 0.726868 0.000000 B\n0.726868 0.273132 0.000000 B\n0.082312 0.917688 0.500000 B\n0.917688 0.082312 0.500000 B\n",
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{
"id": "mp-780457",
"created_at": "2022-09-04T14:46:53.182982Z",
"structure_string": "Li5 Fe7 O3 F13\n1.0\n6.203946 0.000000 0.000000\n-3.101275 5.386849 0.000000\n-3.047053 -1.772080 10.106257\nLi Fe O F\n5 7 3 13\ndirect\n0.481332 0.750974 0.249663 Li\n0.893498 0.191951 0.567172 Li\n0.110399 0.807287 0.437420 Li\n0.005308 0.756868 0.745984 Li\n0.130969 0.320246 0.936111 Li\n0.919960 0.681462 0.077639 Fe\n0.495285 0.001619 0.006204 Fe\n0.985007 0.252421 0.247332 Fe\n0.497294 0.241272 0.243302 Fe\n0.485398 0.499608 0.503742 Fe\n0.492086 0.257629 0.743089 Fe\n0.482475 0.732588 0.740451 Fe\n0.750926 0.354675 0.130198 O\n0.296634 0.900290 0.132605 O\n0.282324 0.398503 0.627512 O\n0.745572 0.109902 0.372798 F\n0.751523 0.876974 0.129369 F\n0.248920 0.620493 0.371768 F\n0.252611 0.380589 0.132971 F\n0.233226 0.134066 0.365667 F\n0.703281 0.591222 0.374963 F\n0.760002 0.865688 0.631011 F\n0.761982 0.635415 0.865361 F\n0.754352 0.389274 0.635383 F\n0.257628 0.120131 0.863817 F\n0.253960 0.884411 0.632115 F\n0.713924 0.097777 0.865903 F\n0.254122 0.646665 0.870448 F\n",
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"formula_full": "Li5 Fe7 O3 F13",
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"spacegroup": 1
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{
"id": "mp-698558",
"created_at": "2022-09-04T14:46:53.124016Z",
"structure_string": "Si12 H12 C36 O12\n1.0\n16.118623 0.000000 0.000000\n0.000000 9.415261 0.000000\n0.000000 2.739401 11.513753\nSi H C O\n12 12 36 12\ndirect\n0.665345 0.111982 0.594549 Si\n0.165345 0.888018 0.905451 Si\n0.334655 0.888018 0.405451 Si\n0.834655 0.111982 0.094549 Si\n0.309260 0.484118 0.621509 Si\n0.809260 0.515882 0.878491 Si\n0.690740 0.515882 0.378491 Si\n0.190740 0.484118 0.121509 Si\n0.918238 0.228689 0.612547 Si\n0.418238 0.771311 0.887453 Si\n0.081762 0.771311 0.387453 Si\n0.581762 0.228689 0.112547 Si\n0.680625 0.367129 0.358571 H\n0.180625 0.632871 0.141429 H\n0.319375 0.632871 0.641429 H\n0.819375 0.367129 0.858571 H\n0.336906 0.720004 0.853740 H\n0.836906 0.279996 0.646260 H\n0.663094 0.279996 0.146260 H\n0.163094 0.720004 0.353740 H\n0.724077 0.226486 0.528311 H\n0.224077 0.773514 0.971689 H\n0.275923 0.773514 0.471689 H\n0.775923 0.226486 0.028311 H\n0.554372 0.149967 0.628779 C\n0.054372 0.850033 0.871221 C\n0.445628 0.850033 0.371221 C\n0.945628 0.149967 0.128779 C\n0.712048 0.057683 0.741194 C\n0.212048 0.942317 0.758806 C\n0.287952 0.942317 0.258806 C\n0.787952 0.057683 0.241194 C\n0.625170 0.941033 0.560405 C\n0.125170 0.058967 0.939595 C\n0.374830 0.058967 0.439595 C\n0.874830 0.941033 0.060405 C\n0.243262 0.322791 0.684710 C\n0.743262 0.677209 0.815290 C\n0.756738 0.677209 0.315290 C\n0.256738 0.322791 0.184710 C\n0.318837 0.307941 0.721000 C\n0.818837 0.692059 0.779000 C\n0.681163 0.692059 0.279000 C\n0.181163 0.307941 0.221000 C\n0.331745 0.509346 0.466075 C\n0.831745 0.490654 0.033925 C\n0.668255 0.490654 0.533925 C\n0.168255 0.509346 0.966075 C\n0.956244 0.098984 0.530186 C\n0.456244 0.901016 0.969814 C\n0.043756 0.901016 0.469814 C\n0.543756 0.098984 0.030186 C\n0.951728 0.229312 0.464615 C\n0.451728 0.770688 0.035385 C\n0.048272 0.770688 0.535385 C\n0.548272 0.229312 0.964615 C\n0.977437 0.316065 0.711498 C\n0.477437 0.683935 0.788502 C\n0.022563 0.683935 0.288502 C\n0.522563 0.316065 0.211498 C\n0.731120 0.012684 0.836896 O\n0.231120 0.987316 0.663104 O\n0.268880 0.987316 0.163104 O\n0.768880 0.012684 0.336896 O\n0.339153 0.507986 0.368351 O\n0.839153 0.492014 0.131649 O\n0.660847 0.492014 0.631649 O\n0.160847 0.507986 0.868351 O\n0.005525 0.358431 0.788018 O\n0.505525 0.641569 0.711982 O\n0.994475 0.641569 0.211982 O\n0.494475 0.358431 0.288018 O\n",
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{
"id": "mp-1104837",
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"structure_string": "Ta4 O10\n1.0\n0.000000 0.000000 -3.875383\n-0.000056 -6.227364 0.000000\n-7.424874 -0.000066 0.000000\nTa O\n4 10\ndirect\n0.000000 0.002232 0.999717 Ta\n0.000000 0.002759 0.499320 Ta\n0.000000 0.534189 0.749672 Ta\n0.000000 0.470802 0.249687 Ta\n0.500000 0.008574 0.998845 O\n0.500000 0.008883 0.500911 O\n0.500000 0.569890 0.749512 O\n0.500000 0.441352 0.249485 O\n0.000000 0.318765 0.936506 O\n0.000000 0.880461 0.749563 O\n0.000000 0.695155 0.431704 O\n0.000000 0.320253 0.561311 O\n0.000000 0.127957 0.249559 O\n0.000000 0.693729 0.066207 O\n",
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{
"id": "mp-1204024",
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"structure_string": "Zn12 As8 H28 O48\n1.0\n0.000000 0.000000 5.139845\n11.009265 0.000000 0.000000\n0.000000 19.527304 0.000000\nZn As H O\n12 8 28 48\ndirect\n0.930574 0.741449 0.250000 Zn\n0.569426 0.241449 0.250000 Zn\n0.069426 0.258551 0.750000 Zn\n0.430574 0.758551 0.750000 Zn\n0.289730 0.645078 0.997986 Zn\n0.210270 0.145078 0.502014 Zn\n0.710270 0.354922 0.497986 Zn\n0.789730 0.854922 0.002014 Zn\n0.710270 0.354922 0.002014 Zn\n0.789730 0.854922 0.497986 Zn\n0.289730 0.645078 0.502014 Zn\n0.210270 0.145078 0.997986 Zn\n0.777091 0.600170 0.096411 As\n0.722909 0.100170 0.403589 As\n0.222909 0.399830 0.596411 As\n0.277091 0.899830 0.903589 As\n0.222909 0.399830 0.903589 As\n0.277091 0.899830 0.596411 As\n0.777091 0.600170 0.403589 As\n0.722909 0.100170 0.096411 As\n0.348192 0.615715 0.289136 H\n0.151808 0.115715 0.210864 H\n0.651808 0.384285 0.789136 H\n0.848192 0.884285 0.710864 H\n0.651808 0.384285 0.710864 H\n0.848192 0.884285 0.789136 H\n0.348192 0.615715 0.210864 H\n0.151808 0.115715 0.289136 H\n0.713553 0.959825 0.250000 H\n0.786447 0.459825 0.250000 H\n0.286447 0.040175 0.750000 H\n0.213553 0.540175 0.750000 H\n0.054070 0.889208 0.139237 H\n0.445930 0.389208 0.360763 H\n0.945930 0.110792 0.639237 H\n0.554070 0.610792 0.860763 H\n0.945930 0.110792 0.860763 H\n0.554070 0.610792 0.639237 H\n0.054070 0.889208 0.360763 H\n0.445930 0.389208 0.139237 H\n0.237820 0.774902 0.141204 H\n0.262180 0.274902 0.358796 H\n0.762180 0.225098 0.641204 H\n0.737820 0.725098 0.858796 H\n0.762180 0.225098 0.858796 H\n0.737820 0.725098 0.641204 H\n0.237820 0.774902 0.358796 H\n0.262180 0.274902 0.141204 H\n0.696304 0.638790 0.178259 O\n0.803696 0.138790 0.321741 O\n0.303696 0.361210 0.678259 O\n0.196304 0.861210 0.821741 O\n0.303696 0.361210 0.821741 O\n0.196304 0.861210 0.678259 O\n0.696304 0.638790 0.321741 O\n0.803696 0.138790 0.178259 O\n0.105924 0.606461 0.082403 O\n0.394076 0.106461 0.417597 O\n0.894076 0.393539 0.582403 O\n0.605924 0.893539 0.917597 O\n0.894076 0.393539 0.917597 O\n0.605924 0.893539 0.582403 O\n0.105924 0.606461 0.417597 O\n0.394076 0.106461 0.082403 O\n0.859114 0.960261 0.079670 O\n0.640886 0.460261 0.420330 O\n0.140886 0.039739 0.579670 O\n0.359114 0.539739 0.920330 O\n0.140886 0.039739 0.920330 O\n0.359114 0.539739 0.579670 O\n0.859114 0.960261 0.420330 O\n0.640886 0.460261 0.079670 O\n0.634547 0.698614 0.035834 O\n0.865453 0.198614 0.464166 O\n0.365453 0.301386 0.535834 O\n0.134547 0.801386 0.964166 O\n0.365453 0.301386 0.964166 O\n0.134547 0.801386 0.535834 O\n0.634547 0.698614 0.464166 O\n0.865453 0.198614 0.035834 O\n0.225864 0.611218 0.250000 O\n0.274136 0.111218 0.250000 O\n0.774136 0.388782 0.750000 O\n0.725864 0.888782 0.750000 O\n0.656776 0.873655 0.250000 O\n0.843224 0.373655 0.250000 O\n0.343224 0.126345 0.750000 O\n0.156776 0.626345 0.750000 O\n0.151594 0.834268 0.170933 O\n0.348406 0.334268 0.329067 O\n0.848406 0.165732 0.670933 O\n0.651594 0.665732 0.829067 O\n0.848406 0.165732 0.829067 O\n0.651594 0.665732 0.670933 O\n0.151594 0.834268 0.329067 O\n0.348406 0.334268 0.170933 O\n",
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