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{
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{
"id": "mp-1190166",
"created_at": "2022-09-04T14:41:49.512894Z",
"structure_string": "Ba4 Mg2 Ge8 Ir8\n1.0\n3.596358 -5.600631 0.000000\n3.596358 5.600631 0.000000\n0.000000 0.000000 11.726931\nBa Mg Ge Ir\n4 2 8 8\ndirect\n0.204796 0.795204 0.500000 Ba\n0.204796 0.795204 0.000000 Ba\n0.795204 0.204796 0.500000 Ba\n0.795204 0.204796 0.000000 Ba\n0.018953 0.018953 0.250000 Mg\n0.981047 0.981047 0.750000 Mg\n0.521570 0.892642 0.250000 Ge\n0.107358 0.478430 0.750000 Ge\n0.478430 0.107358 0.750000 Ge\n0.892642 0.521570 0.250000 Ge\n0.333410 0.333410 0.422781 Ge\n0.666590 0.666590 0.577219 Ge\n0.333410 0.333410 0.077219 Ge\n0.666590 0.666590 0.922781 Ge\n0.496885 0.242145 0.250000 Ir\n0.757855 0.503115 0.750000 Ir\n0.503115 0.757855 0.750000 Ir\n0.242145 0.496885 0.250000 Ir\n0.678215 0.678215 0.370143 Ir\n0.321785 0.321785 0.629857 Ir\n0.678215 0.678215 0.129857 Ir\n0.321785 0.321785 0.870143 Ir\n",
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{
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"structure_string": "La4 Mn2 V2 O12\n1.0\n0.001815 5.626484 0.000690\n-0.000693 0.005913 8.025291\n5.701765 0.001830 -0.000493\nLa Mn V O\n4 2 2 12\ndirect\n0.490696 0.751503 0.452843 La\n0.509306 0.248483 0.547135 La\n0.009415 0.748424 0.952730 La\n0.990588 0.251563 0.047328 La\n0.999982 0.500106 0.500009 Mn\n0.500006 0.000001 0.999991 Mn\n0.500010 0.499981 0.000003 V\n0.000000 0.000030 0.499985 V\n0.406804 0.260351 0.972865 O\n0.906847 0.760365 0.527171 O\n0.593215 0.739620 0.027136 O\n0.093125 0.239663 0.472829 O\n0.715124 0.046796 0.307396 O\n0.784773 0.453275 0.807559 O\n0.284865 0.953149 0.692588 O\n0.215223 0.546731 0.192440 O\n0.310245 0.552054 0.722205 O\n0.810424 0.051999 0.777652 O\n0.189591 0.947945 0.222338 O\n0.689760 0.447960 0.277797 O\n",
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"elements": [
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"formula_full": "La4 Mn2 V2 O12",
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},
{
"id": "mp-857343",
"created_at": "2022-09-04T14:41:49.539130Z",
"structure_string": "Ge14 H16 N4 O30\n1.0\n3.684122 6.608736 0.000000\n-3.684122 6.608736 0.000000\n0.000000 3.681478 14.976569\nGe H N O\n14 16 4 30\ndirect\n0.562060 0.350098 0.352853 Ge\n0.350098 0.562060 0.852853 Ge\n0.365737 0.266265 0.124062 Ge\n0.216768 0.265454 0.336613 Ge\n0.734546 0.783232 0.163387 Ge\n0.733735 0.634263 0.375938 Ge\n0.000000 0.500000 0.000000 Ge\n0.266265 0.365737 0.624062 Ge\n0.265454 0.216768 0.836613 Ge\n0.783232 0.734546 0.663387 Ge\n0.634263 0.733735 0.875938 Ge\n0.500000 0.000000 0.500000 Ge\n0.649902 0.437940 0.147147 Ge\n0.437940 0.649902 0.647147 Ge\n0.929381 0.946932 0.411062 H\n0.151802 0.724081 0.375090 H\n0.060155 0.738334 0.482932 H\n0.124365 0.821674 0.069295 H\n0.946932 0.929381 0.911062 H\n0.724081 0.151802 0.875090 H\n0.738334 0.060155 0.982932 H\n0.821674 0.124365 0.569295 H\n0.178326 0.875635 0.430705 H\n0.261666 0.939845 0.017068 H\n0.275919 0.848198 0.124910 H\n0.053068 0.070619 0.088938 H\n0.875635 0.178326 0.930705 H\n0.939845 0.261666 0.517068 H\n0.848198 0.275919 0.624910 H\n0.070619 0.053068 0.588938 H\n0.080191 0.823816 0.423808 N\n0.823816 0.080191 0.923808 N\n0.176184 0.919809 0.076192 N\n0.919809 0.176184 0.576192 N\n0.660008 0.130087 0.431272 O\n0.417851 0.472238 0.117528 O\n0.297298 0.451198 0.332615 O\n0.130087 0.660008 0.931272 O\n0.632076 0.047473 0.114334 O\n0.726356 0.737576 0.468371 O\n0.785005 0.767071 0.273257 O\n0.472238 0.417851 0.617528 O\n0.972251 0.631278 0.100269 O\n0.451198 0.297298 0.832615 O\n0.368722 0.027749 0.399731 O\n0.232929 0.214995 0.226743 O\n0.262424 0.273644 0.031629 O\n0.952527 0.367924 0.385666 O\n0.047473 0.632076 0.614334 O\n0.737576 0.726356 0.968371 O\n0.767071 0.785005 0.773257 O\n0.631278 0.972251 0.600269 O\n0.548802 0.702702 0.167385 O\n0.027749 0.368722 0.899731 O\n0.527762 0.582149 0.382472 O\n0.214995 0.232929 0.726743 O\n0.273644 0.262424 0.531629 O\n0.367924 0.952527 0.885666 O\n0.869913 0.339992 0.068728 O\n0.723777 0.276223 0.250000 O\n0.702702 0.548802 0.667385 O\n0.582149 0.527762 0.882472 O\n0.339992 0.869913 0.568728 O\n0.276223 0.723777 0.750000 O\n",
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"O"
],
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"formula_full": "Ge14 H16 N4 O30",
"formula_reduced": "Ge7H8N2O15",
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"energy": -404.49170617,
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"updated_at": "2021-11-28T01:35:26.723000Z",
"spacegroup": 15
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{
"id": "mp-556048",
"created_at": "2022-09-04T14:41:49.556736Z",
"structure_string": "Nb16 O40\n1.0\n-10.386535 10.386535 1.928516\n10.386535 -10.386535 1.928516\n10.386535 10.386535 -1.928516\nNb O\n16 40\ndirect\n0.266119 0.864866 0.130985 Nb\n0.000000 0.868751 0.868751 Nb\n0.000000 0.400257 0.400257 Nb\n0.400257 0.000000 0.400257 Nb\n0.864866 0.733881 0.598747 Nb\n0.599743 0.000000 0.599743 Nb\n0.135134 0.266119 0.401253 Nb\n0.131249 0.000000 0.131249 Nb\n0.000000 0.131249 0.131249 Nb\n0.868751 0.000000 0.868751 Nb\n0.864866 0.266119 0.130985 Nb\n0.000000 0.599743 0.599743 Nb\n0.733881 0.864866 0.598747 Nb\n0.733881 0.135134 0.869015 Nb\n0.266119 0.135134 0.401253 Nb\n0.135134 0.733881 0.869015 Nb\n0.069785 0.791007 0.860792 O\n0.206310 0.206310 0.412620 O\n0.930215 0.208993 0.139208 O\n0.351594 0.789576 0.141170 O\n0.793690 0.793690 0.587380 O\n0.791007 0.069785 0.860792 O\n0.208993 0.930215 0.139208 O\n0.789576 0.351594 0.141170 O\n0.210424 0.351594 0.562018 O\n0.930664 0.069336 0.000000 O\n0.500000 0.644709 0.144709 O\n0.069336 0.069336 0.138673 O\n0.931653 0.346785 0.278438 O\n0.500000 0.066714 0.566714 O\n0.206310 0.793690 0.000000 O\n0.930664 0.930664 0.861327 O\n0.500000 0.355291 0.855291 O\n0.931653 0.653215 0.584868 O\n0.648406 0.789576 0.437982 O\n0.789576 0.648406 0.437982 O\n0.644709 0.500000 0.144709 O\n0.346785 0.931653 0.278438 O\n0.068347 0.653215 0.721562 O\n0.653215 0.068347 0.721562 O\n0.933286 0.500000 0.433286 O\n0.068347 0.346785 0.415132 O\n0.069336 0.930664 0.000000 O\n0.930215 0.791007 0.721223 O\n0.351594 0.210424 0.562018 O\n0.791007 0.930215 0.721223 O\n0.500000 0.933286 0.433286 O\n0.069785 0.208993 0.278777 O\n0.653215 0.931653 0.584868 O\n0.793690 0.206310 0.000000 O\n0.210424 0.648406 0.858830 O\n0.066714 0.500000 0.566714 O\n0.208993 0.069785 0.278777 O\n0.346785 0.068347 0.415132 O\n0.648406 0.210424 0.858830 O\n0.355291 0.500000 0.855291 O\n",
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"spacegroup": 139
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{
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"structure_string": "Ti1 Zn1 H12 O6 F6\n1.0\n4.382619 -4.830301 0.000000\n4.382619 4.830301 0.000000\n-0.941094 0.000000 6.453953\nTi Zn H O F\n1 1 12 6 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Zn\n0.211978 0.044909 0.393643 H\n0.829714 0.196339 0.680100 H\n0.319900 0.170286 0.803661 H\n0.393643 0.211978 0.044909 H\n0.803661 0.319900 0.170286 H\n0.044909 0.393643 0.211978 H\n0.955091 0.606357 0.788022 H\n0.196339 0.680100 0.829714 H\n0.606357 0.788022 0.955091 H\n0.680100 0.829714 0.196339 H\n0.170286 0.803661 0.319900 H\n0.788022 0.955091 0.606357 H\n0.875635 0.060750 0.703208 O\n0.296792 0.124365 0.939250 O\n0.939250 0.296792 0.124365 O\n0.060750 0.703208 0.875635 O\n0.703208 0.875635 0.060750 O\n0.124365 0.939250 0.296792 O\n0.365648 0.245058 0.558848 F\n0.558848 0.365648 0.245058 F\n0.754942 0.441152 0.634352 F\n0.245058 0.558848 0.365648 F\n0.441152 0.634352 0.754942 F\n0.634352 0.754942 0.441152 F\n",
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{
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"structure_string": "Li2 Dy2 W4 O16\n1.0\n5.906623 0.000000 0.000000\n0.000000 5.106350 0.000000\n0.000000 4.298718 10.107553\nLi Dy W O\n2 2 4 16\ndirect\n0.241905 0.500000 0.750000 Li\n0.758095 0.500000 0.250000 Li\n0.685215 0.000000 0.750000 Dy\n0.314785 0.000000 0.250000 Dy\n0.174843 0.235294 0.514195 W\n0.825157 0.764706 0.485805 W\n0.174843 0.764706 0.985805 W\n0.825157 0.235294 0.014195 W\n0.625598 0.796489 0.605611 O\n0.374402 0.203511 0.394389 O\n0.625598 0.203511 0.894389 O\n0.374402 0.796489 0.105611 O\n0.368159 0.269368 0.637167 O\n0.631841 0.730632 0.362833 O\n0.368159 0.730632 0.862833 O\n0.631841 0.269368 0.137167 O\n0.077898 0.853981 0.613712 O\n0.922102 0.146019 0.386288 O\n0.077898 0.146019 0.886288 O\n0.922102 0.853981 0.113712 O\n0.887001 0.355775 0.596110 O\n0.112999 0.644225 0.403890 O\n0.887001 0.644225 0.903890 O\n0.112999 0.355775 0.096110 O\n",
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{
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"structure_string": "Dy20 Pb16\n1.0\n-8.207078 0.000000 0.000000\n0.000000 0.000000 -8.276950\n0.000000 -15.709014 0.000000\nDy Pb\n20 16\ndirect\n0.376374 0.841169 0.879474 Dy\n0.876374 0.658831 0.620526 Dy\n0.623626 0.158831 0.379474 Dy\n0.123626 0.341169 0.120526 Dy\n0.623626 0.158831 0.120526 Dy\n0.123626 0.341169 0.379474 Dy\n0.376374 0.841169 0.620526 Dy\n0.876374 0.658831 0.879474 Dy\n0.536355 0.322988 0.899873 Dy\n0.036355 0.177012 0.600127 Dy\n0.463645 0.677012 0.399873 Dy\n0.963645 0.822988 0.100127 Dy\n0.463645 0.677012 0.100127 Dy\n0.963645 0.822988 0.399873 Dy\n0.536355 0.322988 0.600127 Dy\n0.036355 0.177012 0.899873 Dy\n0.208382 0.504092 0.750000 Dy\n0.708382 0.995908 0.750000 Dy\n0.791618 0.495908 0.250000 Dy\n0.291618 0.004092 0.250000 Dy\n0.281311 0.032210 0.042497 Pb\n0.781311 0.467790 0.457503 Pb\n0.718689 0.967790 0.542497 Pb\n0.218689 0.532210 0.957503 Pb\n0.718689 0.967790 0.957503 Pb\n0.218689 0.532210 0.542497 Pb\n0.281311 0.032210 0.457503 Pb\n0.781311 0.467790 0.042497 Pb\n0.570800 0.626333 0.750000 Pb\n0.070800 0.873667 0.750000 Pb\n0.429200 0.373667 0.250000 Pb\n0.929200 0.126333 0.250000 Pb\n0.346423 0.153142 0.750000 Pb\n0.846423 0.346858 0.750000 Pb\n0.653577 0.846858 0.250000 Pb\n0.153577 0.653142 0.250000 Pb\n",
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{
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}