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{
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{
"id": "mp-582024",
"created_at": "2022-09-04T14:39:20.575254Z",
"structure_string": "Cs12 Cu8 Cl20\n1.0\n9.478263 0.000000 0.000000\n0.000000 10.636288 0.000000\n0.000000 0.000000 13.302946\nCs Cu Cl\n12 8 20\ndirect\n0.538663 0.513182 0.821040 Cs\n0.461337 0.486818 0.178960 Cs\n0.961337 0.013182 0.321040 Cs\n0.038663 0.986818 0.678960 Cs\n0.392652 0.750000 0.454014 Cs\n0.038663 0.513182 0.678960 Cs\n0.607348 0.250000 0.545986 Cs\n0.461337 0.013182 0.178960 Cs\n0.892652 0.750000 0.045986 Cs\n0.961337 0.486818 0.321040 Cs\n0.107348 0.250000 0.954014 Cs\n0.538663 0.986818 0.821040 Cs\n0.264858 0.250000 0.362761 Cu\n0.292275 0.750000 0.048966 Cu\n0.235142 0.750000 0.862761 Cu\n0.792275 0.750000 0.451034 Cu\n0.735142 0.750000 0.637239 Cu\n0.707725 0.250000 0.951034 Cu\n0.764858 0.250000 0.137239 Cu\n0.207725 0.250000 0.548966 Cu\n0.679246 0.250000 0.293139 Cl\n0.814713 0.066841 0.059089 Cl\n0.803057 0.250000 0.797299 Cl\n0.820754 0.750000 0.793139 Cl\n0.023464 0.750000 0.489176 Cl\n0.696943 0.750000 0.297299 Cl\n0.685287 0.566841 0.559089 Cl\n0.179246 0.250000 0.206861 Cl\n0.320754 0.750000 0.706861 Cl\n0.196943 0.750000 0.202701 Cl\n0.314713 0.433159 0.440911 Cl\n0.476536 0.250000 0.989176 Cl\n0.185287 0.933159 0.940911 Cl\n0.814713 0.433159 0.059089 Cl\n0.314713 0.066841 0.440911 Cl\n0.523464 0.750000 0.010824 Cl\n0.976536 0.250000 0.510824 Cl\n0.185287 0.566841 0.940911 Cl\n0.685287 0.933159 0.559089 Cl\n0.303057 0.250000 0.702701 Cl\n",
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"formula_full": "Cs12 Cu8 Cl20",
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"spacegroup": 62
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{
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"created_at": "2022-09-04T14:41:10.401644Z",
"structure_string": "Ca2 Ga1 Ag1\n1.0\n-5.948416 6.313936 8.927113\n5.948416 -6.313936 8.927113\n5.948416 6.313936 -8.927113\nCa Ga Ag\n2 1 1\ndirect\n0.000000 0.247694 0.247694 Ca\n0.000000 0.752306 0.752306 Ca\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Ag\n",
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{
"id": "mp-557413",
"created_at": "2022-09-04T14:45:06.203912Z",
"structure_string": "Rb8 Mo12 S4 O52\n1.0\n13.683191 0.000000 0.000000\n0.000000 9.603677 0.000000\n0.000000 5.553511 10.206287\nRb Mo S O\n8 12 4 52\ndirect\n0.685943 0.021241 0.042567 Rb\n0.194628 0.467890 0.050710 Rb\n0.305372 0.467890 0.550710 Rb\n0.805372 0.532110 0.949290 Rb\n0.814057 0.021241 0.542567 Rb\n0.694628 0.532110 0.449290 Rb\n0.185943 0.978759 0.457433 Rb\n0.314057 0.978759 0.957433 Rb\n0.515600 0.806908 0.524790 Mo\n0.438646 0.149651 0.200823 Mo\n0.992902 0.458830 0.366200 Mo\n0.984400 0.806908 0.024790 Mo\n0.061354 0.149651 0.700823 Mo\n0.007098 0.541170 0.633800 Mo\n0.484400 0.193092 0.475210 Mo\n0.492902 0.541170 0.133800 Mo\n0.561354 0.850349 0.799177 Mo\n0.015600 0.193092 0.975210 Mo\n0.938646 0.850349 0.299177 Mo\n0.507098 0.458830 0.866200 Mo\n0.333770 0.750199 0.750608 S\n0.666230 0.249801 0.249392 S\n0.166230 0.750199 0.250608 S\n0.833770 0.249801 0.749392 S\n0.856082 0.423029 0.664391 O\n0.126880 0.610183 0.602243 O\n0.398399 0.843220 0.795083 O\n0.313157 0.168745 0.215772 O\n0.464360 0.329983 0.284244 O\n0.101601 0.843220 0.295083 O\n0.601601 0.156780 0.204917 O\n0.638761 0.825035 0.483970 O\n0.541076 0.638733 0.951984 O\n0.143918 0.576971 0.335609 O\n0.356082 0.576971 0.835609 O\n0.359373 0.796854 0.610465 O\n0.964115 0.987088 0.108915 O\n0.626880 0.389817 0.897757 O\n0.640627 0.203146 0.389535 O\n0.186843 0.168745 0.715772 O\n0.643918 0.423029 0.164391 O\n0.550377 0.971842 0.870224 O\n0.373120 0.610183 0.102243 O\n0.524928 0.325324 0.526038 O\n0.140627 0.796854 0.110465 O\n0.898399 0.156780 0.704917 O\n0.454457 0.346590 0.802713 O\n0.768225 0.218037 0.237118 O\n0.535640 0.670017 0.715756 O\n0.449623 0.028158 0.129776 O\n0.475072 0.674676 0.473962 O\n0.813157 0.831255 0.284228 O\n0.041076 0.361267 0.548016 O\n0.268225 0.781963 0.262882 O\n0.231775 0.781963 0.762882 O\n0.731775 0.218037 0.737118 O\n0.954457 0.653410 0.697287 O\n0.458924 0.361267 0.048016 O\n0.949623 0.971842 0.370224 O\n0.535885 0.987088 0.608915 O\n0.861239 0.825035 0.983970 O\n0.859373 0.203146 0.889535 O\n0.873120 0.389817 0.397757 O\n0.545543 0.653410 0.197287 O\n0.975072 0.325324 0.026038 O\n0.361239 0.174965 0.516030 O\n0.138761 0.174965 0.016030 O\n0.464115 0.012912 0.391085 O\n0.964360 0.670017 0.215756 O\n0.045543 0.346590 0.302713 O\n0.035885 0.012912 0.891085 O\n0.686843 0.831255 0.784228 O\n0.050377 0.028158 0.629776 O\n0.958924 0.638733 0.451984 O\n0.035640 0.329983 0.784244 O\n0.024928 0.674676 0.973962 O\n",
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{
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"structure_string": "Na8 Si16 O56\n1.0\n18.315657 0.000000 0.000000\n0.000000 7.597869 0.000000\n0.000000 0.055295 9.637874\nNa Si O\n8 16 56\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.471260 0.641792 0.598434 Na\n0.971260 0.358208 0.901566 Na\n0.528740 0.358208 0.401566 Na\n0.028740 0.641792 0.098434 Na\n0.295346 0.268173 0.704415 Si\n0.795346 0.731827 0.795585 Si\n0.704654 0.731827 0.295585 Si\n0.204654 0.268173 0.204415 Si\n0.292204 0.683916 0.692418 Si\n0.792204 0.316084 0.807582 Si\n0.707796 0.316084 0.307582 Si\n0.207796 0.683916 0.192418 Si\n0.160810 0.781160 0.892538 Si\n0.660810 0.218840 0.607462 Si\n0.839190 0.218840 0.107462 Si\n0.339190 0.781160 0.392538 Si\n0.160367 0.191886 0.897562 Si\n0.660367 0.808114 0.602438 Si\n0.839633 0.808114 0.102438 Si\n0.339633 0.191886 0.397562 Si\n0.293016 0.213783 0.541401 O\n0.793016 0.786217 0.958599 O\n0.706984 0.786217 0.458599 O\n0.206984 0.213783 0.041401 O\n0.213869 0.234643 0.766325 O\n0.713869 0.765357 0.733675 O\n0.786131 0.765357 0.233675 O\n0.286131 0.234643 0.266325 O\n0.311763 0.480302 0.713043 O\n0.811763 0.519698 0.786957 O\n0.688237 0.519698 0.286957 O\n0.188237 0.480302 0.213043 O\n0.290635 0.751959 0.534697 O\n0.790635 0.248041 0.965303 O\n0.709365 0.248041 0.465303 O\n0.209365 0.751959 0.034697 O\n0.219697 0.750452 0.767330 O\n0.719697 0.249548 0.732670 O\n0.780303 0.249548 0.232670 O\n0.280303 0.750452 0.267330 O\n0.133734 0.985478 0.884986 O\n0.633734 0.014522 0.615014 O\n0.866266 0.014522 0.115014 O\n0.366266 0.985478 0.384986 O\n0.353295 0.150871 0.797408 O\n0.853295 0.849129 0.702592 O\n0.646705 0.849129 0.202592 O\n0.146705 0.150871 0.297408 O\n0.374096 0.779199 0.752227 O\n0.874096 0.220801 0.747773 O\n0.625904 0.220801 0.247773 O\n0.125904 0.779199 0.252227 O\n0.090447 0.651382 0.891652 O\n0.590447 0.348618 0.608348 O\n0.909553 0.348618 0.108348 O\n0.409553 0.651382 0.391652 O\n0.087881 0.314225 0.892317 O\n0.587881 0.685775 0.607683 O\n0.912119 0.685775 0.107683 O\n0.412119 0.314225 0.392317 O\n0.111627 0.749847 0.387985 O\n0.611627 0.250153 0.112015 O\n0.888373 0.250153 0.612015 O\n0.388373 0.749847 0.887985 O\n0.063455 0.250445 0.436550 O\n0.563455 0.749555 0.063450 O\n0.936545 0.749555 0.563450 O\n0.436545 0.250445 0.936550 O\n0.468932 0.131114 0.747072 O\n0.968932 0.868886 0.752928 O\n0.531068 0.868886 0.252928 O\n0.031068 0.131114 0.247072 O\n0.467305 0.392972 0.760011 O\n0.967305 0.607028 0.739989 O\n0.532695 0.607028 0.239989 O\n0.032695 0.392972 0.260011 O\n",
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{
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{
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"structure_string": "Cs2 Lu2 Nb12 Cl36\n1.0\n4.703154 -8.146102 0.000000\n4.703154 8.146102 0.000000\n0.000000 0.000000 17.506664\nCs Lu Nb Cl\n2 2 12 36\ndirect\n0.666667 0.333333 0.750000 Cs\n0.333333 0.666667 0.250000 Cs\n0.333333 0.666667 0.750000 Lu\n0.666667 0.333333 0.250000 Lu\n0.155240 0.197245 0.931774 Nb\n0.844760 0.802755 0.068226 Nb\n0.042005 0.197245 0.568226 Nb\n0.197245 0.042005 0.068226 Nb\n0.802755 0.957995 0.931774 Nb\n0.802755 0.844760 0.568226 Nb\n0.957995 0.802755 0.431774 Nb\n0.042005 0.844760 0.931774 Nb\n0.844760 0.042005 0.431774 Nb\n0.155240 0.957995 0.568226 Nb\n0.197245 0.155240 0.431774 Nb\n0.957995 0.155240 0.068226 Nb\n0.451728 0.093890 0.163274 Cl\n0.138263 0.416267 0.001527 Cl\n0.451728 0.357838 0.336726 Cl\n0.583733 0.861737 0.498473 Cl\n0.814881 0.765928 0.839975 Cl\n0.416267 0.138263 0.501527 Cl\n0.234072 0.048953 0.839975 Cl\n0.861737 0.278004 0.501527 Cl\n0.357838 0.906110 0.663274 Cl\n0.416267 0.278004 0.998473 Cl\n0.234072 0.185119 0.660025 Cl\n0.093890 0.642162 0.836726 Cl\n0.906110 0.357838 0.163274 Cl\n0.642162 0.548272 0.163274 Cl\n0.861737 0.583733 0.998473 Cl\n0.548272 0.906110 0.836726 Cl\n0.721996 0.583733 0.501527 Cl\n0.814881 0.048953 0.660025 Cl\n0.906110 0.548272 0.336726 Cl\n0.951047 0.765928 0.660025 Cl\n0.185119 0.234072 0.160025 Cl\n0.951047 0.185119 0.839975 Cl\n0.048953 0.814881 0.160025 Cl\n0.093890 0.451728 0.663274 Cl\n0.548272 0.642162 0.663274 Cl\n0.278004 0.416267 0.498473 Cl\n0.765928 0.951047 0.160025 Cl\n0.765928 0.814881 0.339975 Cl\n0.583733 0.721996 0.001527 Cl\n0.138263 0.721996 0.498473 Cl\n0.721996 0.138263 0.998473 Cl\n0.357838 0.451728 0.836726 Cl\n0.048953 0.234072 0.339975 Cl\n0.278004 0.861737 0.001527 Cl\n0.642162 0.093890 0.336726 Cl\n0.185119 0.951047 0.339975 Cl\n",
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{
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{
"id": "mp-568477",
"created_at": "2022-09-04T14:48:14.496378Z",
"structure_string": "Rb8 Sb4 Br24\n1.0\n-5.491433 5.491433 11.123478\n5.491433 -5.491433 11.123478\n5.491433 5.491433 -11.123478\nRb Sb Br\n8 4 24\ndirect\n0.376807 0.359136 0.481600 Rb\n0.104793 0.623193 0.982328 Rb\n0.877536 0.895207 0.518400 Rb\n0.109136 0.127536 0.482328 Rb\n0.373193 0.890864 0.018400 Rb\n0.645207 0.626807 0.517672 Rb\n0.640864 0.122464 0.017672 Rb\n0.872464 0.354793 0.981600 Rb\n0.250000 0.750000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.750000 0.250000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.007552 0.775656 0.283407 Br\n0.015983 0.253565 0.263190 Br\n0.275855 0.992448 0.768104 Br\n0.003565 0.240375 0.737582 Br\n0.129878 0.629878 0.500000 Br\n0.257751 0.525855 0.783407 Br\n0.492249 0.724145 0.716593 Br\n0.502793 0.265983 0.262418 Br\n0.474145 0.257552 0.731896 Br\n0.620122 0.620122 0.000000 Br\n0.525656 0.742249 0.268104 Br\n0.124165 0.124165 0.000000 Br\n0.875835 0.875835 0.000000 Br\n0.990375 0.752793 0.736810 Br\n0.746435 0.009625 0.762418 Br\n0.247207 0.984017 0.237582 Br\n0.742448 0.474344 0.216593 Br\n0.224344 0.507751 0.231896 Br\n0.370122 0.870122 0.500000 Br\n0.874165 0.374165 0.500000 Br\n0.379878 0.379878 0.000000 Br\n0.625835 0.125835 0.500000 Br\n0.759625 0.497207 0.763190 Br\n0.734017 0.996435 0.236810 Br\n",
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{
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"structure_string": "Hg24 Te8 O48\n1.0\n-6.948270 6.948270 6.948270\n6.948270 -6.948270 6.948270\n6.948270 6.948270 -6.948270\nHg Te O\n24 8 48\ndirect\n0.172520 0.825219 0.747398 Hg\n0.922179 0.674781 0.847301 Hg\n0.327480 0.074878 0.652699 Hg\n0.425122 0.752602 0.577821 Hg\n0.752602 0.577821 0.425122 Hg\n0.747398 0.172520 0.825219 Hg\n0.674781 0.847301 0.922179 Hg\n0.652699 0.327480 0.074878 Hg\n0.825219 0.747398 0.172520 Hg\n0.847301 0.922179 0.674781 Hg\n0.074878 0.652699 0.327480 Hg\n0.577821 0.425122 0.752602 Hg\n0.827480 0.174781 0.252602 Hg\n0.077821 0.325219 0.152699 Hg\n0.672520 0.925122 0.347301 Hg\n0.574878 0.247398 0.422179 Hg\n0.247398 0.422179 0.574878 Hg\n0.252602 0.827480 0.174781 Hg\n0.325219 0.152699 0.077821 Hg\n0.347301 0.672520 0.925122 Hg\n0.174781 0.252602 0.827480 Hg\n0.152699 0.077821 0.325219 Hg\n0.925122 0.347301 0.672520 Hg\n0.422179 0.574878 0.247398 Hg\n0.500000 0.000000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.500000 0.000000 Te\n0.496389 0.855574 0.856122 O\n0.000547 0.644426 0.140814 O\n0.003611 0.859733 0.359186 O\n0.640267 0.643878 0.499453 O\n0.643878 0.499453 0.640267 O\n0.856122 0.496389 0.855574 O\n0.644426 0.140814 0.000547 O\n0.359186 0.003611 0.859733 O\n0.855574 0.856122 0.496389 O\n0.140814 0.000547 0.644426 O\n0.859733 0.359186 0.003611 O\n0.499453 0.640267 0.643878 O\n0.503611 0.144426 0.143878 O\n0.999453 0.355574 0.859186 O\n0.996389 0.140267 0.640814 O\n0.359733 0.356122 0.500547 O\n0.356122 0.500547 0.359733 O\n0.143878 0.503611 0.144426 O\n0.355574 0.859186 0.999453 O\n0.501834 0.645526 0.140347 O\n0.640814 0.996389 0.140267 O\n0.859186 0.999453 0.355574 O\n0.140267 0.640814 0.996389 O\n0.500547 0.359733 0.356122 O\n0.140347 0.501834 0.645526 O\n0.143693 0.998166 0.138513 O\n0.359653 0.005180 0.361487 O\n0.494820 0.854474 0.356307 O\n0.854474 0.356307 0.494820 O\n0.645526 0.140347 0.501834 O\n0.998166 0.138513 0.143693 O\n0.361487 0.359653 0.005180 O\n0.643693 0.505180 0.145526 O\n0.994820 0.638513 0.640347 O\n0.861487 0.856307 0.001834 O\n0.498166 0.354474 0.859653 O\n0.638513 0.640347 0.994820 O\n0.001834 0.861487 0.856307 O\n0.354474 0.859653 0.498166 O\n0.145526 0.643693 0.505180 O\n0.505180 0.145526 0.643693 O\n0.640347 0.994820 0.638513 O\n0.856307 0.001834 0.861487 O\n0.859653 0.498166 0.354474 O\n0.356307 0.494820 0.854474 O\n0.005180 0.361487 0.359653 O\n0.138513 0.143693 0.998166 O\n0.144426 0.143878 0.503611 O\n",
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"elements": [
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"density": 8.171387759895662,
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"volume": 1341.806989687149,
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"formula_full": "Hg24 Te8 O48",
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{
"id": "mp-1209811",
"created_at": "2022-09-04T14:40:00.372922Z",
"structure_string": "Re4 Rh4 N20 Cl28\n1.0\n8.009580 0.000000 0.000000\n0.000000 11.288581 0.000000\n0.000000 3.750994 14.840341\nRe Rh N Cl\n4 4 20 28\ndirect\n0.250000 0.301533 0.636799 Re\n0.750000 0.698467 0.363201 Re\n0.250000 0.286547 0.134688 Re\n0.750000 0.713453 0.865312 Re\n0.250000 0.784004 0.142677 Rh\n0.750000 0.215996 0.857323 Rh\n0.250000 0.764865 0.624809 Rh\n0.750000 0.235135 0.375191 Rh\n0.418025 0.700553 0.081481 N\n0.581975 0.299447 0.918519 N\n0.918025 0.299447 0.918519 N\n0.081975 0.700553 0.081481 N\n0.489123 0.808752 0.597488 N\n0.510877 0.191248 0.402512 N\n0.989123 0.191248 0.402512 N\n0.010877 0.808752 0.597488 N\n0.250000 0.635472 0.709423 N\n0.750000 0.364528 0.290577 N\n0.250000 0.709330 0.253328 N\n0.750000 0.290670 0.746672 N\n0.417518 0.917007 0.126402 N\n0.582482 0.082993 0.873598 N\n0.917518 0.082993 0.873598 N\n0.082482 0.917007 0.126402 N\n0.250000 0.715096 0.509491 N\n0.750000 0.284904 0.490509 N\n0.250000 0.905485 0.683808 N\n0.750000 0.094515 0.316192 N\n0.250000 0.902700 0.967804 Cl\n0.750000 0.097300 0.032196 Cl\n0.250000 0.462206 0.020883 Cl\n0.750000 0.537794 0.979117 Cl\n0.250000 0.967895 0.494331 Cl\n0.750000 0.032105 0.505669 Cl\n0.250000 0.258304 0.791624 Cl\n0.750000 0.741696 0.208376 Cl\n0.965719 0.287612 0.136511 Cl\n0.034281 0.712388 0.863489 Cl\n0.465719 0.712388 0.863489 Cl\n0.534281 0.287612 0.136511 Cl\n0.250000 0.349516 0.483286 Cl\n0.750000 0.650484 0.516714 Cl\n0.250000 0.112636 0.248838 Cl\n0.750000 0.887364 0.751162 Cl\n0.250000 0.174312 0.030586 Cl\n0.750000 0.825688 0.969414 Cl\n0.951986 0.840723 0.359537 Cl\n0.048014 0.159277 0.640463 Cl\n0.451986 0.159277 0.640463 Cl\n0.548014 0.840723 0.359537 Cl\n0.950610 0.551656 0.364760 Cl\n0.049390 0.448344 0.635240 Cl\n0.450610 0.448344 0.635240 Cl\n0.549390 0.551656 0.364760 Cl\n0.250000 0.404873 0.238704 Cl\n0.750000 0.595127 0.761296 Cl\n",
"nsites": 56,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cl-N-Re-Rh",
"density": 3.0062946885621065,
"density_atomic": 0.041734484135212704,
"volume": 1341.8160343990219,
"volume_molar": 14.429651844956984,
"formula_full": "Re4 Rh4 N20 Cl28",
"formula_reduced": "ReRhN5Cl7",
"formula_anonymous": "ABC5D7",
"energy": -247.00452436,
"energy_per_atom": -4.410795077857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.81252436,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.5129835,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.878000Z",
"spacegroup": 11
},
{
"id": "mp-1211886",
"created_at": "2022-09-04T14:41:56.822931Z",
"structure_string": "K8 Nd4 I20\n1.0\n9.280902 0.000000 0.000000\n0.000000 9.859769 0.000000\n0.000000 0.000000 14.664495\nK Nd I\n8 4 20\ndirect\n0.948619 0.004614 0.828371 K\n0.051381 0.995386 0.171629 K\n0.448619 0.995386 0.671629 K\n0.051381 0.504614 0.171629 K\n0.551381 0.004614 0.328371 K\n0.948619 0.495386 0.828371 K\n0.551381 0.495386 0.328371 K\n0.448619 0.504614 0.671629 K\n0.920892 0.750000 0.505211 Nd\n0.079108 0.250000 0.494789 Nd\n0.420892 0.250000 0.994789 Nd\n0.579108 0.750000 0.005211 Nd\n0.128349 0.750000 0.680661 I\n0.871651 0.250000 0.319339 I\n0.628349 0.250000 0.819339 I\n0.371651 0.750000 0.180661 I\n0.834745 0.044548 0.577432 I\n0.165255 0.955452 0.422568 I\n0.334745 0.955452 0.922568 I\n0.165255 0.544548 0.422568 I\n0.665255 0.044548 0.077432 I\n0.834745 0.455452 0.577432 I\n0.665255 0.455452 0.077432 I\n0.334745 0.544548 0.922568 I\n0.572576 0.750000 0.507261 I\n0.427424 0.250000 0.492739 I\n0.072576 0.250000 0.992739 I\n0.927424 0.750000 0.007261 I\n0.663916 0.750000 0.794635 I\n0.336084 0.250000 0.205365 I\n0.163916 0.250000 0.705365 I\n0.836084 0.750000 0.294635 I\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Nd",
"I"
],
"chemical_system": "I-K-Nd",
"density": 4.241759902694598,
"density_atomic": 0.02384657103731824,
"volume": 1341.912006968306,
"volume_molar": 25.253696854678875,
"formula_full": "K8 Nd4 I20",
"formula_reduced": "K2NdI5",
"formula_anonymous": "AB2C5",
"energy": -113.0996092,
"energy_per_atom": -3.5343627875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -105.5196092,
"band_gap": 3.0409999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000785,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.740000Z",
"spacegroup": 62
}
]
}