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{
"id": "mp-1074549",
"created_at": "2022-09-04T14:45:56.911047Z",
"structure_string": "Mg8 Si6\n1.0\n5.322135 0.000000 0.000000\n-0.611681 5.701015 0.000000\n-2.031996 -2.093814 8.591251\nMg Si\n8 6\ndirect\n0.858817 0.346069 0.712715 Mg\n0.017282 0.800402 0.594486 Mg\n0.397664 0.156147 0.215821 Mg\n0.722448 0.348281 0.013832 Mg\n0.982718 0.199598 0.405514 Mg\n0.277552 0.651719 0.986168 Mg\n0.141183 0.653931 0.287285 Mg\n0.602336 0.843853 0.784179 Mg\n0.143935 0.094231 0.906086 Si\n0.352944 0.315823 0.713646 Si\n0.500000 0.500000 0.500000 Si\n0.856065 0.905769 0.093914 Si\n0.500000 0.000000 0.500000 Si\n0.647056 0.684177 0.286354 Si\n",
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{
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"structure_string": "Li10 Co4 Ni6 O20\n1.0\n-1.076034 4.942106 -0.172058\n-6.610393 -2.797555 6.882918\n2.382472 2.421285 6.903501\nLi Co Ni O\n10 4 6 20\ndirect\n0.999990 0.999996 0.500003 Li\n0.500002 0.500006 0.999994 Li\n0.595118 0.097653 0.306646 Li\n0.095146 0.597659 0.806646 Li\n0.404901 0.902342 0.693356 Li\n0.904862 0.402345 0.193351 Li\n0.702756 0.199668 0.587995 Li\n0.202788 0.699676 0.087975 Li\n0.297249 0.800334 0.412013 Li\n0.797227 0.300326 0.912019 Li\n0.796279 0.796699 0.896955 Co\n0.203732 0.203298 0.103062 Co\n0.296264 0.296694 0.396939 Co\n0.703747 0.703298 0.603032 Co\n0.499980 0.999995 0.999996 Ni\n0.599224 0.601180 0.295851 Ni\n0.400794 0.398827 0.704164 Ni\n0.999955 0.499997 0.499998 Ni\n0.099199 0.101181 0.795846 Ni\n0.900757 0.898822 0.204149 Ni\n0.622164 0.395832 0.445643 O\n0.122170 0.895828 0.945641 O\n0.377858 0.604175 0.554354 O\n0.877827 0.104168 0.054360 O\n0.062876 0.303354 0.629710 O\n0.562845 0.803346 0.129716 O\n0.937124 0.696643 0.370289 O\n0.437152 0.196647 0.870284 O\n0.992040 0.207309 0.337995 O\n0.492010 0.707291 0.838008 O\n0.007961 0.792693 0.662004 O\n0.507985 0.292713 0.161995 O\n0.259729 0.011797 0.227780 O\n0.759755 0.511798 0.727802 O\n0.740254 0.988193 0.772226 O\n0.240258 0.488208 0.272203 O\n0.345126 0.117148 0.541183 O\n0.845146 0.617145 0.041199 O\n0.654884 0.882858 0.458828 O\n0.154866 0.382858 0.958792 O\n",
"nsites": 40,
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"elements": [
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"formula_full": "Li10 Co4 Ni6 O20",
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},
{
"id": "mp-757190",
"created_at": "2022-09-04T14:45:56.904836Z",
"structure_string": "Li4 Cr3 Ni3 Te2 O16\n1.0\n2.958534 5.128873 0.000000\n-2.958534 5.128873 0.000000\n0.000000 0.154971 9.627312\nLi Cr Ni Te O\n4 3 3 2 16\ndirect\n0.664578 0.664578 0.091097 Li\n0.996116 0.996116 0.015008 Li\n0.998766 0.998766 0.510122 Li\n0.333264 0.333264 0.589463 Li\n0.340813 0.831697 0.787147 Cr\n0.831697 0.340813 0.787147 Cr\n0.171916 0.171916 0.286017 Cr\n0.829911 0.829911 0.787281 Ni\n0.172032 0.659553 0.287376 Ni\n0.659553 0.172032 0.287376 Ni\n0.669810 0.669810 0.514693 Te\n0.334989 0.334989 0.016579 Te\n0.343708 0.832430 0.409766 O\n0.518674 0.518674 0.655488 O\n0.662347 0.662347 0.891342 O\n0.003666 0.003666 0.696782 O\n0.003755 0.003755 0.201313 O\n0.832430 0.343708 0.409766 O\n0.512148 0.964377 0.649912 O\n0.964377 0.512148 0.649912 O\n0.170001 0.170001 0.905657 O\n0.832889 0.832889 0.410827 O\n0.033187 0.474314 0.147879 O\n0.474314 0.033187 0.147879 O\n0.329905 0.329905 0.389805 O\n0.170993 0.662193 0.909560 O\n0.481017 0.481017 0.147456 O\n0.662193 0.170993 0.909560 O\n",
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"density_atomic": 0.09583507325982675,
"volume": 292.1686085018872,
"volume_molar": 6.283858878756062,
"formula_full": "Li4 Cr3 Ni3 Te2 O16",
"formula_reduced": "Li4Cr3Ni3(TeO8)2",
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{
"id": "mp-2853",
"created_at": "2022-09-04T14:45:56.932821Z",
"structure_string": "Ga1 N1\n1.0\n0.000000 2.135235 2.135235\n2.135235 0.000000 2.135235\n2.135235 2.135235 0.000000\nGa N\n1 1\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 N\n",
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"density_atomic": 0.1027218804503887,
"volume": 19.47004855470821,
"volume_molar": 5.862568650024371,
"formula_full": "Ga1 N1",
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"energy": -11.72013148,
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"updated_at": "2021-11-28T01:37:08.301000Z",
"spacegroup": 225
},
{
"id": "mp-1183565",
"created_at": "2022-09-04T14:45:56.942532Z",
"structure_string": "Ca1 Yb1 Ga2\n1.0\n0.000000 3.651794 3.651794\n3.651794 0.000000 3.651794\n3.651794 3.651794 0.000000\nCa Yb Ga\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Yb\n0.250000 0.250000 0.250000 Ga\n0.750000 0.750000 0.750000 Ga\n",
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{
"id": "mp-5079",
"created_at": "2022-09-04T14:45:56.987570Z",
"structure_string": "K8 Sb8 F32\n1.0\n4.645980 0.000000 0.000000\n0.000000 11.820065 0.000000\n0.000000 0.000000 16.692204\nK Sb F\n8 8 32\ndirect\n0.565960 0.000000 0.615947 K\n0.565960 0.000000 0.384053 K\n0.434040 0.500000 0.884053 K\n0.434040 0.500000 0.115947 K\n0.000000 0.250000 0.750000 K\n0.000000 0.750000 0.250000 K\n0.000000 0.750000 0.750000 K\n0.000000 0.250000 0.250000 K\n0.429799 0.000000 0.843017 Sb\n0.429799 0.000000 0.156983 Sb\n0.570201 0.500000 0.656983 Sb\n0.570201 0.500000 0.343017 Sb\n0.987010 0.252495 0.000000 Sb\n0.987010 0.747505 0.000000 Sb\n0.012990 0.752495 0.500000 Sb\n0.012990 0.247505 0.500000 Sb\n0.373148 0.325649 0.000000 F\n0.373148 0.674351 0.000000 F\n0.626852 0.825649 0.500000 F\n0.626852 0.174351 0.500000 F\n0.046710 0.000000 0.791479 F\n0.046710 0.000000 0.208521 F\n0.953290 0.500000 0.708521 F\n0.953290 0.500000 0.291479 F\n0.793335 0.351310 0.596517 F\n0.793335 0.648690 0.403483 F\n0.206665 0.851310 0.903483 F\n0.206665 0.148690 0.096517 F\n0.206665 0.148690 0.903483 F\n0.206665 0.851310 0.096517 F\n0.793335 0.648690 0.596517 F\n0.793335 0.351310 0.403483 F\n0.486410 0.382090 0.256465 F\n0.486410 0.617910 0.743535 F\n0.513590 0.882090 0.243535 F\n0.513590 0.117910 0.756465 F\n0.513590 0.117910 0.243535 F\n0.513590 0.882090 0.756465 F\n0.486410 0.617910 0.256465 F\n0.486410 0.382090 0.743535 F\n0.077073 0.132602 0.409484 F\n0.077073 0.867398 0.590516 F\n0.922927 0.632602 0.090516 F\n0.922927 0.367398 0.909484 F\n0.922927 0.367398 0.090516 F\n0.922927 0.632602 0.909484 F\n0.077073 0.867398 0.409484 F\n0.077073 0.132602 0.590516 F\n",
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{
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{
"id": "mp-555781",
"created_at": "2022-09-04T14:45:57.245409Z",
"structure_string": "Ba12 Ti10 S30 O2\n1.0\n3.386238 -7.908302 0.000000\n3.386238 7.908302 0.000000\n0.000000 0.000000 24.012056\nBa Ti S O\n12 10 30 2\ndirect\n0.379431 0.181097 0.322127 Ba\n0.620569 0.818903 0.822127 Ba\n0.097885 0.314754 0.163843 Ba\n0.155347 0.444608 0.482886 Ba\n0.818903 0.620569 0.177873 Ba\n0.844653 0.555392 0.982886 Ba\n0.555392 0.844653 0.017114 Ba\n0.181097 0.379431 0.677873 Ba\n0.902115 0.685246 0.663843 Ba\n0.314754 0.097885 0.836157 Ba\n0.444608 0.155347 0.517114 Ba\n0.685246 0.902115 0.336157 Ba\n0.367644 0.111001 0.094620 Ti\n0.935253 0.448902 0.804979 Ti\n0.551098 0.064747 0.695021 Ti\n0.173928 0.173928 0.000000 Ti\n0.111001 0.367644 0.905380 Ti\n0.632356 0.888999 0.594620 Ti\n0.888999 0.632356 0.405380 Ti\n0.826072 0.826072 0.500000 Ti\n0.448902 0.935253 0.195021 Ti\n0.064747 0.551098 0.304979 Ti\n0.644015 0.949281 0.493603 S\n0.217832 0.692279 0.890183 S\n0.738960 0.215229 0.884335 S\n0.355985 0.050719 0.993603 S\n0.215229 0.738960 0.115665 S\n0.808122 0.609306 0.803848 S\n0.029020 0.063773 0.573628 S\n0.609306 0.808122 0.196152 S\n0.467636 0.439494 0.072552 S\n0.050719 0.355985 0.006397 S\n0.782168 0.307721 0.390183 S\n0.307721 0.782168 0.609817 S\n0.255727 0.744273 0.750000 S\n0.936227 0.970980 0.926372 S\n0.873559 0.696946 0.309222 S\n0.696946 0.873559 0.690778 S\n0.261040 0.784771 0.384335 S\n0.970980 0.936227 0.073628 S\n0.191878 0.390694 0.303848 S\n0.560506 0.532364 0.427448 S\n0.744273 0.255727 0.250000 S\n0.390694 0.191878 0.696152 S\n0.949281 0.644015 0.506397 S\n0.063773 0.029020 0.426372 S\n0.692279 0.217832 0.109817 S\n0.126441 0.303054 0.809222 S\n0.439494 0.467636 0.927448 S\n0.532364 0.560506 0.572552 S\n0.784771 0.261040 0.615665 S\n0.303054 0.126441 0.190778 S\n0.756220 0.243780 0.750000 O\n0.243780 0.756220 0.250000 O\n",
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{
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"structure_string": "Sr4 Si8 B8 O32\n1.0\n7.986202 0.000000 0.000000\n0.000000 8.287757 0.000000\n0.000000 0.000000 9.032324\nSr Si B O\n4 8 8 32\ndirect\n0.250000 0.891668 0.576445 Sr\n0.750000 0.108332 0.423555 Sr\n0.250000 0.391668 0.923555 Sr\n0.750000 0.608332 0.076445 Sr\n0.057678 0.437486 0.309308 Si\n0.557678 0.562514 0.690692 Si\n0.442322 0.937486 0.190692 Si\n0.942322 0.062514 0.809308 Si\n0.942322 0.562514 0.690692 Si\n0.442322 0.437486 0.309308 Si\n0.557678 0.062514 0.809308 Si\n0.057678 0.937486 0.190692 Si\n0.918520 0.732654 0.414634 B\n0.918520 0.232654 0.085366 B\n0.418520 0.767346 0.914634 B\n0.581480 0.732654 0.414634 B\n0.081480 0.267346 0.585366 B\n0.418520 0.267346 0.585366 B\n0.581480 0.232654 0.085366 B\n0.081480 0.767346 0.914634 B\n0.250000 0.699070 0.914539 O\n0.750000 0.800930 0.414539 O\n0.250000 0.199070 0.585461 O\n0.750000 0.300930 0.085461 O\n0.750000 0.996771 0.826098 O\n0.250000 0.003229 0.173902 O\n0.750000 0.496771 0.673902 O\n0.250000 0.503229 0.326098 O\n0.928078 0.089534 0.181185 O\n0.428078 0.910466 0.818815 O\n0.571922 0.589534 0.318815 O\n0.071922 0.410466 0.681185 O\n0.013352 0.801903 0.065339 O\n0.513352 0.198097 0.934661 O\n0.486648 0.301903 0.434661 O\n0.986648 0.698097 0.565339 O\n0.986648 0.198097 0.934661 O\n0.486648 0.801903 0.065339 O\n0.513352 0.698097 0.565339 O\n0.013352 0.301903 0.434661 O\n0.034309 0.863875 0.358357 O\n0.534309 0.136125 0.641643 O\n0.465691 0.363875 0.141643 O\n0.965691 0.636125 0.858357 O\n0.965691 0.136125 0.641643 O\n0.465691 0.863875 0.358357 O\n0.534309 0.636125 0.858357 O\n0.034309 0.363875 0.141643 O\n0.928078 0.589534 0.318815 O\n0.428078 0.410466 0.681185 O\n0.571922 0.089534 0.181185 O\n0.071922 0.910466 0.818815 O\n",
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