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{
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"spacegroup": 161
},
{
"id": "mp-554559",
"created_at": "2022-09-04T14:46:08.909300Z",
"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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{
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{
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"structure_string": "Li4 Co2 Ni3 Sn1 P6 O24\n1.0\n8.407678 0.000000 0.000000\n3.855166 7.591995 0.000000\n3.851370 2.423031 7.196681\nLi Co Ni Sn P O\n4 2 3 1 6 24\ndirect\n0.746667 0.147904 0.352083 Li\n0.294949 0.844388 0.640174 Li\n0.636179 0.294664 0.848210 Li\n0.848948 0.636940 0.297863 Li\n0.016581 0.001162 0.998814 Co\n0.487749 0.503463 0.498840 Co\n0.142939 0.147563 0.145081 Ni\n0.355639 0.355867 0.352533 Ni\n0.646089 0.646847 0.650180 Ni\n0.852756 0.847924 0.851913 Sn\n0.250437 0.542824 0.953508 P\n0.551568 0.954290 0.251668 P\n0.944876 0.248309 0.542910 P\n0.057041 0.744683 0.440883 P\n0.439217 0.055365 0.747438 P\n0.746287 0.440803 0.054433 P\n0.109895 0.303665 0.498552 O\n0.314107 0.515175 0.105643 O\n0.056394 0.910463 0.257832 O\n0.545309 0.101911 0.309861 O\n0.021158 0.809698 0.603222 O\n0.251283 0.595862 0.427289 O\n0.248622 0.075514 0.901785 O\n0.446351 0.240596 0.586396 O\n0.173022 0.398351 0.987629 O\n0.599497 0.424584 0.250727 O\n0.100453 0.752075 0.919518 O\n0.393459 0.004575 0.183727 O\n0.600458 0.015656 0.819508 O\n0.898214 0.246822 0.076967 O\n0.404906 0.565332 0.754921 O\n0.812667 0.601042 0.020638 O\n0.565184 0.757073 0.407492 O\n0.757587 0.915321 0.098751 O\n0.748782 0.406142 0.569978 O\n0.956295 0.178209 0.401855 O\n0.475800 0.895927 0.686029 O\n0.921424 0.096601 0.749889 O\n0.682618 0.477186 0.896581 O\n0.898585 0.676218 0.481678 O\n",
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{
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{
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{
"id": "mp-1233519",
"created_at": "2022-09-04T14:46:18.443326Z",
"structure_string": "Ba6 Ca1 Nb2 Ir1 Cl2 O12\n1.0\n6.082209 -0.002747 -0.535207\n-3.043442 5.266160 0.535080\n-1.246002 0.719182 15.853963\nBa Ca Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.125785 0.874245 0.387256 Ba\n0.307218 0.692764 0.793684 Ba\n0.604336 0.395650 0.645079 Ba\n0.675209 0.324809 0.920528 Ba\n0.378000 0.622016 0.048471 Ba\n0.744627 0.255428 0.198868 Ba\n0.433020 0.566958 0.306229 Ca\n0.985621 0.014454 0.815327 Nb\n0.062029 0.937891 0.166168 Nb\n0.025549 0.974490 0.998528 Ir\n0.632996 0.367039 0.444500 Cl\n0.236901 0.763139 0.590516 Cl\n0.160095 0.295895 0.912092 O\n0.301469 0.183931 0.765030 O\n0.228736 0.230310 0.237966 O\n0.815641 0.698630 0.765002 O\n0.813208 0.187407 0.754915 O\n0.884644 0.644591 0.084258 O\n0.230179 0.768876 0.247200 O\n0.355406 0.114972 0.084297 O\n0.886402 0.113994 0.077169 O\n0.704168 0.840340 0.912069 O\n0.769477 0.771744 0.237894 O\n0.160117 0.839596 0.919450 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Ba",
"Ca",
"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Ca-Cl-Ir-Nb-O",
"density": 4.9684172588054185,
"density_atomic": 0.04771476384428305,
"volume": 502.9889716802101,
"volume_molar": 12.621126617441162,
"formula_full": "Ba6 Ca1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6CaNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -174.10086918000002,
"energy_per_atom": -7.2542028825000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.62886918,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.8160638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.944000Z",
"spacegroup": 8
}
]
}