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{
"id": "mp-554559",
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"structure_string": "Ni2 H64 C16 S8 N4 O20\n1.0\n10.684139 0.000000 0.000000\n0.000000 10.206243 0.000000\n0.000000 6.745872 9.752191\nNi H C S N O\n2 64 16 8 4 20\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.469771 0.818223 0.762253 H\n0.583923 0.398065 0.623884 H\n0.487429 0.174717 0.828793 H\n0.402873 0.879230 0.376092 H\n0.495460 0.584030 0.731674 H\n0.504540 0.415970 0.268326 H\n0.012571 0.174717 0.328793 H\n0.766538 0.343517 0.208716 H\n0.123806 0.656153 0.498645 H\n0.916077 0.398065 0.123884 H\n0.863539 0.117570 0.416882 H\n0.695280 0.510512 0.850172 H\n0.243220 0.688311 0.073032 H\n0.458226 0.190574 0.583286 H\n0.902873 0.120770 0.123908 H\n0.256780 0.688311 0.573032 H\n0.136461 0.882430 0.583118 H\n0.093162 0.435213 0.229401 H\n0.743220 0.311689 0.426968 H\n0.339873 0.912191 0.708234 H\n0.003139 0.845469 0.511591 H\n0.660127 0.087809 0.291766 H\n0.503139 0.154531 0.988409 H\n0.969771 0.181777 0.737747 H\n0.266538 0.656483 0.291284 H\n0.530229 0.181777 0.237747 H\n0.073881 0.417571 0.387915 H\n0.926119 0.582429 0.612085 H\n0.839873 0.087809 0.791766 H\n0.496861 0.845469 0.011591 H\n0.083923 0.601935 0.876116 H\n0.906838 0.564787 0.770599 H\n0.160127 0.912191 0.208234 H\n0.041774 0.190574 0.083286 H\n0.804720 0.510512 0.350172 H\n0.573881 0.582429 0.112085 H\n0.327870 0.457858 0.367968 H\n0.172130 0.457858 0.867968 H\n0.996861 0.154531 0.488409 H\n0.623806 0.343847 0.001355 H\n0.363539 0.882430 0.083118 H\n0.097127 0.879230 0.876092 H\n0.876194 0.343847 0.501355 H\n0.304720 0.489488 0.149828 H\n0.672130 0.542142 0.632032 H\n0.512571 0.825283 0.171207 H\n0.958226 0.809426 0.916714 H\n0.733462 0.343517 0.708716 H\n0.593162 0.564787 0.270599 H\n0.756780 0.311689 0.926968 H\n0.636461 0.117570 0.916882 H\n0.376194 0.656153 0.998645 H\n0.030229 0.818223 0.262253 H\n0.541774 0.809426 0.416714 H\n0.004540 0.584030 0.231674 H\n0.995460 0.415970 0.768326 H\n0.426119 0.417571 0.887915 H\n0.416077 0.601935 0.376116 H\n0.233462 0.656483 0.791284 H\n0.195280 0.489488 0.649828 H\n0.987429 0.825283 0.671207 H\n0.597127 0.120770 0.623908 H\n0.827870 0.542142 0.132032 H\n0.406838 0.435213 0.729401 H\n0.469559 0.457885 0.789493 C\n0.648942 0.415485 0.685702 C\n0.851058 0.415485 0.185702 C\n0.327425 0.616476 0.094225 C\n0.030441 0.457885 0.289493 C\n0.672575 0.383524 0.905775 C\n0.148942 0.584515 0.814298 C\n0.172575 0.616476 0.594225 C\n0.948829 0.188298 0.393833 C\n0.051171 0.811702 0.606167 C\n0.969559 0.542115 0.710507 C\n0.448829 0.811702 0.106167 C\n0.530441 0.542115 0.210507 C\n0.551171 0.188298 0.893833 C\n0.827425 0.383524 0.405775 C\n0.351058 0.584515 0.314298 C\n0.288955 0.153504 0.215914 S\n0.301426 0.144177 0.391788 S\n0.211045 0.153504 0.715914 S\n0.801426 0.855823 0.108212 S\n0.698574 0.855823 0.608212 S\n0.711045 0.846496 0.784086 S\n0.198574 0.144177 0.891788 S\n0.788955 0.846496 0.284086 S\n0.414160 0.638910 0.181399 N\n0.914160 0.361090 0.318601 N\n0.585840 0.361090 0.818601 N\n0.085840 0.638910 0.681399 N\n0.284528 0.986016 0.253522 O\n0.172649 0.240846 0.144696 O\n0.096372 0.854565 0.190769 O\n0.034686 0.830057 0.951976 O\n0.715472 0.013984 0.746478 O\n0.215472 0.986016 0.753522 O\n0.465314 0.830057 0.451976 O\n0.534686 0.169943 0.548024 O\n0.596372 0.145435 0.309231 O\n0.903628 0.145435 0.809231 O\n0.098126 0.236902 0.631228 O\n0.827351 0.759154 0.855304 O\n0.327351 0.240846 0.644696 O\n0.401874 0.236902 0.131228 O\n0.598126 0.763098 0.868772 O\n0.784528 0.013984 0.246478 O\n0.965314 0.169943 0.048024 O\n0.403628 0.854565 0.690769 O\n0.901874 0.763098 0.368772 O\n0.672649 0.759154 0.355304 O\n",
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"density": 1.5718055049220672,
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"volume": 1063.4268764950914,
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"formula_full": "Ni2 H64 C16 S8 N4 O20",
"formula_reduced": "NiH32C8S4(NO5)2",
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"energy": -615.30324414,
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"spacegroup": 14
},
{
"id": "mp-1185347",
"created_at": "2022-09-04T14:46:08.916711Z",
"structure_string": "Li1 Dy2 Ga1\n1.0\n0.000000 3.599090 3.599090\n3.599090 0.000000 3.599090\n3.599090 3.599090 0.000000\nLi Dy Ga\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.250000 Dy\n0.500000 0.500000 0.500000 Ga\n",
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"elements": [
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"density": 7.153258012793226,
"density_atomic": 0.04289946488659725,
"volume": 93.24125628545285,
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"formula_full": "Li1 Dy2 Ga1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:25.401000Z",
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},
{
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"structure_string": "Eu2 As2 Au2\n1.0\n2.254329 -3.904612 0.000000\n2.254329 3.904612 0.000000\n0.000000 0.000000 8.250679\nEu As Au\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Eu\n0.000000 0.000000 0.000000 Eu\n0.666667 0.333333 0.750000 As\n0.333333 0.666667 0.250000 As\n0.333333 0.666667 0.750000 Au\n0.666667 0.333333 0.250000 Au\n",
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"formula_full": "Eu2 As2 Au2",
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},
{
"id": "mp-1044887",
"created_at": "2022-09-04T14:46:08.925832Z",
"structure_string": "Mg6 Sb12 O24\n1.0\n-6.360834 0.000000 0.000000\n3.096457 6.212438 0.000000\n-0.196576 -0.570086 -16.997252\nMg Sb O\n6 12 24\ndirect\n0.811664 0.620642 0.038966 Mg\n0.482054 0.026683 0.379293 Mg\n0.204602 0.396788 0.341088 Mg\n0.195724 0.404082 0.705903 Mg\n0.483663 0.951924 0.990612 Mg\n0.563335 0.986079 0.638835 Mg\n0.331227 0.669576 0.126575 Sb\n0.351283 0.184656 0.188796 Sb\n0.944995 0.966983 0.442964 Sb\n0.832088 0.182277 0.193721 Sb\n0.085469 0.580231 0.503740 Sb\n0.969222 0.846765 0.659072 Sb\n0.823550 0.656344 0.243956 Sb\n0.666104 0.295261 0.854253 Sb\n0.525410 0.430739 0.537405 Sb\n0.631790 0.750714 0.817536 Sb\n0.153101 0.783632 0.822693 Sb\n0.175797 0.330978 0.965004 Sb\n0.708030 0.416214 0.134646 O\n0.532172 0.078258 0.264884 O\n0.600650 0.766247 0.052488 O\n0.164530 0.757517 0.048396 O\n0.316852 0.682451 0.417894 O\n0.475897 0.459285 0.260634 O\n0.224233 0.438739 0.577094 O\n0.974493 0.457634 0.263657 O\n0.181315 0.351699 0.088330 O\n0.275200 0.168416 0.413060 O\n0.822036 0.167217 0.411813 O\n0.070324 0.136377 0.262961 O\n0.937117 0.111476 0.674930 O\n0.220416 0.851739 0.578685 O\n0.669502 0.737998 0.600403 O\n0.780595 0.577436 0.914669 O\n0.847316 0.732201 0.361055 O\n0.991973 0.471253 0.790096 O\n0.461783 0.443335 0.786363 O\n0.554537 0.266332 0.622391 O\n0.818321 0.162737 0.946655 O\n0.348033 0.149244 0.948908 O\n0.400715 0.792321 0.736234 O\n0.392883 0.759522 0.893342 O\n",
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],
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"formula_full": "Mg6 Sb12 O24",
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"energy": -260.47607288,
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{
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"created_at": "2022-09-04T14:46:08.988215Z",
"structure_string": "Cs2 Ga2 Ni2 F12\n1.0\n-3.666834 3.693024 5.216458\n3.666834 -3.693024 5.216458\n3.666834 3.693024 -5.216458\nCs Ga Ni F\n2 2 2 12\ndirect\n0.871673 0.621673 0.250000 Cs\n0.128327 0.378327 0.750000 Cs\n0.500000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.814061 0.064061 0.750000 F\n0.425469 0.675469 0.750000 F\n0.828573 0.691574 0.762879 F\n0.428695 0.065694 0.737121 F\n0.828573 0.065694 0.136999 F\n0.428695 0.691574 0.363001 F\n0.185939 0.935939 0.250000 F\n0.574531 0.324531 0.250000 F\n0.171427 0.308426 0.237121 F\n0.571305 0.934306 0.262879 F\n0.171427 0.934306 0.863001 F\n0.571305 0.308426 0.636999 F\n",
"nsites": 18,
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"formula_full": "Cs2 Ga2 Ni2 F12",
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{
"id": "mp-1182597",
"created_at": "2022-09-04T14:46:08.134748Z",
"structure_string": "Co4 N32 Cl8\n1.0\n10.841773 0.000000 0.000000\n0.000000 8.610165 0.000000\n0.000000 4.644189 10.809024\nCo N Cl\n4 32 8\ndirect\n0.899816 0.593625 0.216216 Co\n0.600184 0.593625 0.716216 Co\n0.100184 0.406375 0.783784 Co\n0.399816 0.406375 0.283784 Co\n0.986020 0.111245 0.358665 N\n0.513980 0.111245 0.858665 N\n0.013980 0.888755 0.641335 N\n0.486020 0.888755 0.141335 N\n0.021145 0.106879 0.258441 N\n0.478855 0.106879 0.758441 N\n0.978855 0.893121 0.741559 N\n0.521145 0.893121 0.241559 N\n0.071466 0.098495 0.175791 N\n0.428534 0.098495 0.675791 N\n0.928534 0.901505 0.824209 N\n0.571466 0.901505 0.324209 N\n0.753794 0.625808 0.223921 N\n0.746206 0.625808 0.723921 N\n0.246206 0.374192 0.776079 N\n0.253794 0.374192 0.276079 N\n0.859910 0.144493 0.356324 N\n0.640090 0.144493 0.856324 N\n0.140090 0.855507 0.643676 N\n0.359910 0.855507 0.143676 N\n0.988897 0.557455 0.344288 N\n0.511103 0.557455 0.844288 N\n0.011103 0.442545 0.655712 N\n0.488897 0.442545 0.155712 N\n0.951567 0.559724 0.102866 N\n0.548433 0.559724 0.602866 N\n0.048433 0.440276 0.897134 N\n0.451567 0.440276 0.397134 N\n0.832127 0.157842 0.455227 N\n0.667873 0.157842 0.955227 N\n0.167873 0.842158 0.544773 N\n0.332127 0.842158 0.044773 N\n0.676059 0.204041 0.455517 Cl\n0.823941 0.204041 0.955517 Cl\n0.323941 0.795959 0.544483 Cl\n0.176059 0.795959 0.044483 Cl\n0.614132 0.532264 0.097515 Cl\n0.885868 0.532264 0.597515 Cl\n0.385868 0.467736 0.902485 Cl\n0.114132 0.467736 0.402485 Cl\n",
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{
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"structure_string": "Pr2 B4 Ir4\n1.0\n0.000000 4.728619 5.369573\n3.019656 0.000000 5.369573\n3.019656 4.728619 0.000000\nPr B Ir\n2 4 4\ndirect\n0.500000 0.500000 0.500000 Pr\n0.750000 0.750000 0.750000 Pr\n0.177406 0.822594 0.177406 B\n0.072594 0.427406 0.072594 B\n0.822594 0.177406 0.822594 B\n0.427406 0.072594 0.427406 B\n0.870671 0.870671 0.129329 Ir\n0.129329 0.129329 0.870671 Ir\n0.379329 0.379329 0.120671 Ir\n0.120671 0.120671 0.379329 Ir\n",
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{
"id": "mp-1216959",
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"structure_string": "Ti1 Cr1\n1.0\n-1.534794 -1.589670 1.589670\n-1.534794 1.589670 -1.589670\n0.000000 -2.855466 -2.855466\nTi Cr\n1 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Cr\n",
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{
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{
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{
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