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{
"id": "mp-836207",
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"structure_string": "Mn4 Hg2 C20 O20\n1.0\n6.407499 0.000000 0.000000\n0.000000 6.607721 0.000000\n0.000000 1.871996 19.132963\nMn Hg C O\n4 2 20 20\ndirect\n0.151601 0.187916 0.878933 Mn\n0.651601 0.812084 0.621067 Mn\n0.848399 0.812084 0.121067 Mn\n0.348399 0.187916 0.378933 Mn\n0.000000 0.000000 0.000000 Hg\n0.500000 0.000000 0.500000 Hg\n0.256383 0.316772 0.798726 C\n0.756383 0.683228 0.701274 C\n0.743617 0.683228 0.201274 C\n0.243617 0.316772 0.298726 C\n0.374509 0.240418 0.935474 C\n0.874509 0.759582 0.564526 C\n0.625491 0.759582 0.064526 C\n0.125491 0.240418 0.435474 C\n0.269256 0.937036 0.867198 C\n0.769256 0.062964 0.632802 C\n0.730744 0.062964 0.132802 C\n0.230744 0.937036 0.367198 C\n0.905717 0.106143 0.839689 C\n0.405717 0.893857 0.660311 C\n0.094283 0.893857 0.160311 C\n0.594283 0.106143 0.339689 C\n0.011514 0.413192 0.905394 C\n0.511514 0.586808 0.594606 C\n0.988486 0.586808 0.094606 C\n0.488486 0.413192 0.405394 C\n0.323190 0.400022 0.747623 O\n0.823190 0.599978 0.752377 O\n0.676810 0.599978 0.252377 O\n0.176810 0.400022 0.247623 O\n0.516293 0.271204 0.970675 O\n0.016293 0.728796 0.529325 O\n0.483707 0.728796 0.029325 O\n0.983707 0.271204 0.470675 O\n0.344665 0.781614 0.859017 O\n0.844665 0.218386 0.640983 O\n0.655335 0.218386 0.140983 O\n0.155335 0.781614 0.359017 O\n0.751734 0.056613 0.814474 O\n0.251734 0.943387 0.685526 O\n0.248266 0.943387 0.185526 O\n0.748266 0.056613 0.314474 O\n0.922054 0.554755 0.920850 O\n0.422054 0.445245 0.579150 O\n0.077946 0.445245 0.079150 O\n0.577946 0.554755 0.420850 O\n",
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{
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"created_at": "2022-09-04T14:47:04.235420Z",
"structure_string": "Sr6 Y6 N10\n1.0\n6.631960 -0.275994 -0.385690\n-1.072000 8.058475 0.086132\n-2.680523 -3.125704 8.553700\nSr Y N\n6 6 10\ndirect\n0.794709 0.437079 0.587167 Sr\n0.205291 0.562921 0.412833 Sr\n0.691828 0.820034 0.880446 Sr\n0.308172 0.179966 0.119554 Sr\n0.670069 0.609702 0.202512 Sr\n0.329931 0.390298 0.797488 Sr\n0.869960 0.299020 0.955249 Y\n0.130040 0.700980 0.044751 Y\n0.737311 0.959082 0.567845 Y\n0.262689 0.040918 0.432155 Y\n0.182792 0.871816 0.729957 Y\n0.817208 0.128184 0.270043 Y\n0.011649 0.084850 0.820051 N\n0.988351 0.915150 0.179949 N\n0.866112 0.711159 0.505708 N\n0.133888 0.288841 0.494292 N\n0.778226 0.514709 0.863840 N\n0.221774 0.485291 0.136160 N\n0.424974 0.901213 0.610078 N\n0.575026 0.098787 0.389922 N\n0.313587 0.718980 0.885054 N\n0.686413 0.281020 0.114946 N\n",
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"elements": [
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],
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"formula_full": "Sr6 Y6 N10",
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{
"id": "mp-1075954",
"created_at": "2022-09-04T14:47:03.750609Z",
"structure_string": "La5 Sm3 Cr7 Fe1 O24\n1.0\n5.547061 5.547387 0.000000\n-5.547061 5.547387 0.000000\n0.000000 0.000732 7.844368\nLa Sm Cr Fe O\n5 3 7 1 24\ndirect\n0.250202 0.749792 0.749800 La\n0.749798 0.749798 0.749790 La\n0.250208 0.250208 0.749793 La\n0.749792 0.250202 0.749800 La\n0.250214 0.250214 0.250217 La\n0.250205 0.749796 0.250200 Sm\n0.749792 0.749792 0.250197 Sm\n0.749796 0.250205 0.250200 Sm\n0.500188 0.999797 0.000585 Cr\n0.999797 0.500188 0.000585 Cr\n0.500207 0.500207 0.000601 Cr\n0.999799 0.999799 0.499431 Cr\n0.500204 0.999793 0.499394 Cr\n0.999793 0.500204 0.499394 Cr\n0.500204 0.500204 0.499393 Cr\n0.999735 0.999735 0.000790 Fe\n0.999981 0.999981 0.749636 O\n0.500006 0.999982 0.749826 O\n0.999982 0.500006 0.749826 O\n0.500012 0.500012 0.749931 O\n0.999021 0.999021 0.250525 O\n0.501025 0.998980 0.250155 O\n0.998980 0.501025 0.250155 O\n0.501022 0.501022 0.250065 O\n0.999986 0.749520 0.001988 O\n0.500006 0.749840 0.002073 O\n0.999009 0.250417 0.001024 O\n0.501039 0.250160 0.001065 O\n0.999990 0.749838 0.497916 O\n0.500007 0.749932 0.497918 O\n0.998966 0.250160 0.498936 O\n0.501039 0.250058 0.498929 O\n0.250417 0.999009 0.001024 O\n0.749520 0.999986 0.001988 O\n0.250160 0.501039 0.001065 O\n0.749840 0.500006 0.002073 O\n0.250160 0.998966 0.498936 O\n0.749838 0.999990 0.497916 O\n0.250058 0.501039 0.498929 O\n0.749932 0.500007 0.497918 O\n",
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"elements": [
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"Sm",
"Cr",
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"O"
],
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"formula_full": "La5 Sm3 Cr7 Fe1 O24",
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"energy": -354.17118399000003,
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"updated_at": "2021-11-28T01:37:55.070000Z",
"spacegroup": 8
},
{
"id": "mp-1103842",
"created_at": "2022-09-04T14:47:03.532983Z",
"structure_string": "P12 Os3\n1.0\n4.753735 0.000000 0.000000\n-1.305904 7.091898 0.000000\n-0.045764 -2.820413 7.060327\nP Os\n12 3\ndirect\n0.821974 0.837467 0.214490 P\n0.178026 0.162533 0.785510 P\n0.728018 0.573132 0.548628 P\n0.271982 0.426868 0.451372 P\n0.794607 0.296007 0.123996 P\n0.205393 0.703993 0.876004 P\n0.400650 0.633174 0.100326 P\n0.599350 0.366826 0.899674 P\n0.340830 0.914144 0.561334 P\n0.659170 0.085856 0.438666 P\n0.608459 0.830869 0.768768 P\n0.391541 0.169131 0.231232 P\n0.000000 0.000000 0.000000 Os\n0.059122 0.627516 0.327954 Os\n0.940878 0.372484 0.672046 Os\n",
"nsites": 15,
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"elements": [
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],
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"density": 6.574317218881783,
"density_atomic": 0.06301863534721973,
"volume": 238.0248305497744,
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"formula_full": "P12 Os3",
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{
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"created_at": "2022-09-04T14:47:08.708131Z",
"structure_string": "Na2 V6 O13\n1.0\n1.892561 6.059162 0.000000\n-1.892561 6.059162 0.000000\n0.000000 1.820012 10.801193\nNa V O\n2 6 13\ndirect\n0.947379 0.947379 0.662522 Na\n0.052621 0.052621 0.337478 Na\n0.350934 0.350934 0.457195 V\n0.408677 0.408677 0.106627 V\n0.286832 0.286832 0.867539 V\n0.713168 0.713168 0.132461 V\n0.591323 0.591323 0.893373 V\n0.649066 0.649066 0.542805 V\n0.392382 0.392382 0.299909 O\n0.431257 0.431257 0.925651 O\n0.882805 0.882805 0.120511 O\n0.333200 0.333200 0.715298 O\n0.181770 0.181770 0.499749 O\n0.243898 0.243898 0.091961 O\n0.756102 0.756102 0.908039 O\n0.818230 0.818230 0.500251 O\n0.666800 0.666800 0.284702 O\n0.117195 0.117195 0.879489 O\n0.568743 0.568743 0.074349 O\n0.607618 0.607618 0.700091 O\n0.500000 0.500000 0.500000 O\n",
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"formula_full": "Na2 V6 O13",
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{
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"created_at": "2022-09-04T14:47:10.693003Z",
"structure_string": "Co1 Pt1\n1.0\n2.698393 0.000000 0.000000\n0.000000 2.698393 0.000000\n0.000000 0.000000 3.726631\nCo Pt\n1 1\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Pt\n",
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"spacegroup": 123
},
{
"id": "mp-1217397",
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"structure_string": "Ti2 Co4 Si2\n1.0\n-2.569150 -4.084605 -0.504088\n-4.823011 -0.181364 -0.504870\n-0.532336 -0.305840 -5.504367\nTi Co Si\n2 4 2\ndirect\n0.392283 0.392290 0.790761 Ti\n0.660824 0.660522 0.401864 Ti\n0.706284 0.706371 0.889777 Co\n0.186470 0.674592 0.179300 Co\n0.674590 0.186675 0.179123 Co\n0.185148 0.185179 0.186585 Co\n0.941781 0.941630 0.531388 Si\n0.085619 0.085741 0.841201 Si\n",
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{
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"structure_string": "Yb18 Zn8 Bi18\n1.0\n0.000000 0.000000 -4.726547\n0.000000 -12.533328 0.000000\n-22.076597 0.000000 0.000000\nYb Zn Bi\n18 8 18\ndirect\n0.000000 0.631143 0.360611 Yb\n0.000000 0.368857 0.639389 Yb\n0.000000 0.868857 0.860611 Yb\n0.000000 0.131143 0.139389 Yb\n0.500000 0.500000 0.500000 Yb\n0.500000 0.000000 0.000000 Yb\n0.000000 0.873461 0.234772 Yb\n0.000000 0.126539 0.765228 Yb\n0.000000 0.626539 0.734772 Yb\n0.000000 0.373461 0.265228 Yb\n0.000000 0.926373 0.411391 Yb\n0.000000 0.073627 0.588609 Yb\n0.000000 0.573627 0.911391 Yb\n0.000000 0.426373 0.088609 Yb\n0.500000 0.705309 0.099946 Yb\n0.500000 0.294691 0.900054 Yb\n0.500000 0.794691 0.599946 Yb\n0.500000 0.205309 0.400054 Yb\n0.500000 0.610301 0.262444 Zn\n0.500000 0.389699 0.737556 Zn\n0.500000 0.889699 0.762444 Zn\n0.500000 0.110301 0.237556 Zn\n0.500000 0.770536 0.452323 Zn\n0.500000 0.229464 0.547677 Zn\n0.500000 0.729464 0.952323 Zn\n0.500000 0.270536 0.047677 Zn\n0.500000 0.952959 0.145050 Bi\n0.500000 0.047041 0.854950 Bi\n0.500000 0.547041 0.645050 Bi\n0.500000 0.452959 0.354950 Bi\n0.000000 0.809145 0.008402 Bi\n0.000000 0.190855 0.991598 Bi\n0.000000 0.690855 0.508402 Bi\n0.000000 0.309145 0.491598 Bi\n0.000000 0.614387 0.192776 Bi\n0.000000 0.385613 0.807224 Bi\n0.000000 0.885613 0.692776 Bi\n0.000000 0.114387 0.307224 Bi\n0.500000 0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.500000 0.809274 0.329107 Bi\n0.500000 0.190726 0.670893 Bi\n0.500000 0.690726 0.829107 Bi\n0.500000 0.309274 0.170893 Bi\n",
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{
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