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{
"id": "mp-1224478",
"created_at": "2022-09-04T14:47:05.562101Z",
"structure_string": "K4 Ga2 P4 H6 O16 F4\n1.0\n8.393291 0.000000 0.000000\n0.000000 4.796191 0.000000\n0.000000 0.683282 10.987277\nK Ga P H O F\n4 2 4 6 16 4\ndirect\n0.598565 0.490920 0.579391 K\n0.098565 0.509080 0.420609 K\n0.398386 0.501352 0.915712 K\n0.898386 0.498648 0.084288 K\n0.003659 0.499278 0.749790 Ga\n0.503659 0.500722 0.250210 Ga\n0.767514 0.984669 0.835852 P\n0.267514 0.015331 0.164148 P\n0.242364 0.014251 0.667096 P\n0.742364 0.985749 0.332904 P\n0.660259 0.952422 0.022933 H\n0.160259 0.047578 0.977067 H\n0.340628 0.043615 0.478255 H\n0.840628 0.956385 0.521745 H\n0.516211 0.978563 0.753200 H\n0.016211 0.021437 0.246800 H\n0.813408 0.246518 0.758371 O\n0.313408 0.753482 0.241629 O\n0.191206 0.751128 0.743797 O\n0.691206 0.248872 0.256203 O\n0.712099 0.094507 0.964186 O\n0.212099 0.905493 0.035814 O\n0.287285 0.902755 0.536081 O\n0.787285 0.097245 0.463919 O\n0.895853 0.762630 0.859082 O\n0.395853 0.237370 0.140918 O\n0.112163 0.236340 0.644855 O\n0.612163 0.763660 0.355145 O\n0.618749 0.841671 0.779296 O\n0.118749 0.158329 0.220704 O\n0.393938 0.140469 0.720945 O\n0.893938 0.859531 0.279055 O\n0.907922 0.679449 0.604349 F\n0.407922 0.320551 0.395651 F\n0.090792 0.315594 0.898542 F\n0.590792 0.684406 0.101458 F\n",
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"formula_full": "K4 Ga2 P4 H6 O16 F4",
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},
{
"id": "mp-1234624",
"created_at": "2022-09-04T14:46:59.739080Z",
"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.679328 -0.039809 -0.020411\n4.341880 -7.608855 -0.009969\n4.336054 -2.561141 -7.144766\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.627152 0.126130 0.124346 Mg\n0.072045 0.642688 0.643202 Ti\n0.452945 0.849330 0.847937 Ti\n0.905600 0.365546 0.365152 Ti\n0.024822 0.990968 0.990350 Fe\n0.497577 0.501239 0.502015 Fe\n0.268276 0.238871 0.243709 Co\n0.265708 0.246393 0.542446 P\n0.262564 0.945114 0.244989 P\n0.264902 0.544087 0.946992 P\n0.765137 0.453285 0.035381 P\n0.766366 0.034421 0.747131 P\n0.763486 0.746760 0.453580 P\n0.087127 0.111101 0.303471 O\n0.088700 0.495166 0.113525 O\n0.089085 0.306110 0.492536 O\n0.250056 0.083637 0.732780 O\n0.437604 0.192933 0.375742 O\n0.277842 0.406249 0.562783 O\n0.246789 0.932284 0.082901 O\n0.274230 0.754201 0.406500 O\n0.586898 0.605029 0.986435 O\n0.276219 0.563629 0.754885 O\n0.804050 0.259322 0.041680 O\n0.587128 0.986708 0.823057 O\n0.436442 0.993842 0.189509 O\n0.250305 0.734953 0.931190 O\n0.730571 0.444414 0.234113 O\n0.437230 0.378041 0.996706 O\n0.731598 0.233669 0.592897 O\n0.806547 0.040225 0.896769 O\n0.725770 0.592257 0.446813 O\n0.585828 0.823589 0.603648 O\n0.803394 0.895912 0.258819 O\n0.937296 0.659168 0.514458 O\n0.939125 0.513269 0.889084 O\n0.939207 0.888036 0.661040 O\n",
"nsites": 37,
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"elements": [
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],
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"formula_full": "Mg1 Ti3 Fe2 Co1 P6 O24",
"formula_reduced": "MgTi3Fe2Co(PO4)6",
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"updated_at": "2021-11-28T01:37:48.928000Z",
"spacegroup": 1
},
{
"id": "mp-1204100",
"created_at": "2022-09-04T14:46:55.478986Z",
"structure_string": "Na4 Ca4 Al12 Si18 H32 O76\n1.0\n0.000000 -0.000000 6.644353\n9.366842 -0.000000 3.322177\n0.000000 28.610926 3.322177\nNa Ca Al Si H O\n4 4 12 18 32 76\ndirect\n0.174293 0.436811 0.977185 Na\n0.588289 0.563189 0.022815 Na\n0.361104 0.063189 0.477185 Na\n0.901478 0.936811 0.522815 Na\n0.232974 0.956588 0.846121 Ca\n0.035683 0.043412 0.153879 Ca\n0.939562 0.543412 0.346121 Ca\n0.829094 0.456588 0.653879 Ca\n0.361027 0.075975 0.939082 Al\n0.376084 0.924025 0.060918 Al\n0.187003 0.424025 0.439082 Al\n0.050109 0.575975 0.560918 Al\n0.554248 0.408865 0.774482 Al\n0.737596 0.591135 0.225518 Al\n0.713113 0.091135 0.274482 Al\n0.078730 0.908865 0.725518 Al\n0.409716 0.578130 0.895440 Al\n0.883287 0.421870 0.104560 Al\n0.737846 0.921870 0.395440 Al\n0.055157 0.078130 0.604560 Al\n0.756313 0.000000 0.000000 Si\n0.506313 0.500000 0.500000 Si\n0.856946 0.508350 0.837262 Si\n0.202558 0.491650 0.162738 Si\n0.115295 0.991650 0.337262 Si\n0.444208 0.008350 0.662738 Si\n0.238201 0.810843 0.971296 Si\n0.020340 0.189157 0.028704 Si\n0.799044 0.689157 0.471296 Si\n0.959497 0.310843 0.528704 Si\n0.162075 0.684022 0.805945 Si\n0.652042 0.315978 0.194055 Si\n0.596096 0.815978 0.305945 Si\n0.718020 0.184022 0.694055 Si\n0.320350 0.306752 0.860664 Si\n0.487766 0.693248 0.139336 Si\n0.377102 0.193248 0.360664 Si\n0.931014 0.806752 0.639336 Si\n0.791163 0.061716 0.908927 H\n0.761807 0.938284 0.091073 H\n0.602879 0.438284 0.408927 H\n0.450091 0.561716 0.591073 H\n0.803884 0.154346 0.863563 H\n0.821792 0.845654 0.136437 H\n0.708229 0.345654 0.363563 H\n0.417446 0.654346 0.636437 H\n0.705269 0.792311 0.806814 H\n0.304395 0.207689 0.193186 H\n0.247581 0.707689 0.306814 H\n0.262084 0.292311 0.693186 H\n0.614435 0.934325 0.778109 H\n0.326868 0.065675 0.221891 H\n0.298760 0.565675 0.278109 H\n0.142544 0.434325 0.721891 H\n0.785584 0.609309 0.933795 H\n0.328688 0.390690 0.066205 H\n0.144893 0.890691 0.433795 H\n0.469378 0.109310 0.566205 H\n0.867094 0.703085 0.966263 H\n0.536442 0.296915 0.033737 H\n0.320179 0.796915 0.466263 H\n0.583357 0.203085 0.533737 H\n0.055293 0.243460 0.803772 H\n0.102525 0.756540 0.196228 H\n0.048754 0.256540 0.303772 H\n0.609065 0.743460 0.696228 H\n0.002473 0.143728 0.769034 H\n0.915235 0.856272 0.230966 H\n0.896201 0.356272 0.269034 H\n0.521507 0.643728 0.730966 H\n0.683113 0.565274 0.883172 O\n0.131559 0.434726 0.116828 O\n0.998387 0.934726 0.383172 O\n0.316285 0.065274 0.616828 O\n0.760151 0.450021 0.796751 O\n0.006923 0.549979 0.203249 O\n0.960172 0.049979 0.296751 O\n0.306902 0.950021 0.703249 O\n0.621203 0.043274 0.955085 O\n0.619562 0.956726 0.044915 O\n0.414477 0.456726 0.455085 O\n0.326288 0.543274 0.544915 O\n0.347650 0.148076 0.882628 O\n0.378354 0.851924 0.117372 O\n0.245725 0.351924 0.382628 O\n0.980278 0.648076 0.617372 O\n0.100309 0.843891 0.783482 O\n0.727682 0.156109 0.216518 O\n0.694200 0.656109 0.283482 O\n0.633791 0.343891 0.716518 O\n0.317362 0.646857 0.952595 O\n0.916815 0.353143 0.047405 O\n0.714220 0.853143 0.452595 O\n0.019957 0.146857 0.547405 O\n0.257612 0.699033 0.855022 O\n0.811667 0.300967 0.144978 O\n0.706645 0.800967 0.355022 O\n0.862634 0.199033 0.644978 O\n0.473409 0.289977 0.811880 O\n0.575266 0.710023 0.188120 O\n0.513386 0.210023 0.311880 O\n0.035289 0.789977 0.688120 O\n0.177844 0.188753 0.981068 O\n0.347665 0.811247 0.018932 O\n0.116597 0.311247 0.481068 O\n0.908912 0.688753 0.518932 O\n0.301605 0.916973 0.931329 O\n0.149907 0.083027 0.068671 O\n0.968578 0.583027 0.431329 O\n0.982935 0.416973 0.568671 O\n0.335155 0.568092 0.770331 O\n0.673577 0.431908 0.229669 O\n0.653247 0.931908 0.270331 O\n0.855486 0.068092 0.729669 O\n0.365806 0.412133 0.897513 O\n0.675452 0.587867 0.102487 O\n0.527939 0.087867 0.397513 O\n0.013319 0.912133 0.602487 O\n0.064701 0.375827 0.851338 O\n0.291866 0.624173 0.148662 O\n0.190528 0.124173 0.351338 O\n0.666040 0.875827 0.648662 O\n0.938202 0.643427 0.817763 O\n0.399391 0.356573 0.182237 O\n0.331628 0.856573 0.317763 O\n0.505964 0.143427 0.682237 O\n0.972561 0.863238 0.983550 O\n0.819349 0.136762 0.016450 O\n0.585799 0.636762 0.483550 O\n0.706111 0.363238 0.516450 O\n0.890786 0.078876 0.882490 O\n0.852153 0.921124 0.117510 O\n0.719662 0.421124 0.382490 O\n0.523277 0.578876 0.617510 O\n0.572674 0.872331 0.801414 O\n0.246419 0.127669 0.198586 O\n0.195005 0.627669 0.301414 O\n0.124088 0.372331 0.698586 O\n0.839291 0.612277 0.964496 O\n0.416065 0.387723 0.035504 O\n0.201568 0.887723 0.464496 O\n0.553788 0.112277 0.535504 O\n0.097700 0.144663 0.792697 O\n0.035060 0.855337 0.207303 O\n0.992363 0.355337 0.292697 O\n0.640398 0.644663 0.707303 O\n",
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"formula_full": "Na4 Ca4 Al12 Si18 H32 O76",
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{
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"created_at": "2022-09-04T14:46:38.135343Z",
"structure_string": "Cu1 Au2 C4 N4 Cl4 O6\n1.0\n4.703002 -0.198371 0.587536\n-0.281555 9.705393 0.575308\n0.162992 -0.298358 9.430831\nCu Au C N Cl O\n1 2 4 4 4 6\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Au\n0.000000 0.500000 0.000000 Au\n0.215486 0.025502 0.802143 C\n0.784514 0.974498 0.197857 C\n0.146683 0.635059 0.135554 C\n0.853317 0.364941 0.864446 C\n0.338188 0.028501 0.686126 N\n0.661812 0.971499 0.313874 N\n0.213935 0.709636 0.221986 N\n0.786065 0.290364 0.778014 N\n0.709357 0.827286 0.915043 Cl\n0.290643 0.172714 0.084957 Cl\n0.712279 0.396961 0.197304 Cl\n0.287721 0.603039 0.802696 Cl\n0.886747 0.849936 0.570362 O\n0.113253 0.150064 0.429638 O\n0.118871 0.847694 0.491185 O\n0.881129 0.152306 0.508815 O\n0.626385 0.502110 0.475863 O\n0.373615 0.497890 0.524137 O\n",
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{
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{
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{
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{
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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",
"nsites": 114,
"nelements": 6,
"elements": [
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"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.5718055049220672,
"density_atomic": 0.10720060073686337,
"volume": 1063.4268764950914,
"volume_molar": 5.61763713878998,
"formula_full": "Ni2 H64 C16 S8 N4 O20",
"formula_reduced": "NiH32C8S4(NO5)2",
"formula_anonymous": "AB2C4D8E10F32",
"energy": -615.30324414,
"energy_per_atom": -5.397396878421052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -595.03724414,
"band_gap": 3.0247,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9985511,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.256000Z",
"spacegroup": 14
},
{
"id": "mp-1233022",
"created_at": "2022-09-04T14:42:56.071561Z",
"structure_string": "Mg1 Co6 Ag2 P6 H4 O24\n1.0\n6.252172 -0.124699 -1.707425\n-2.763753 8.945962 -0.155210\n0.158098 0.037714 8.349232\nMg Co Ag P H O\n1 6 2 6 4 24\ndirect\n0.495273 0.996860 0.999913 Mg\n0.244156 0.690183 0.311599 Co\n0.620565 0.548766 0.871286 Co\n0.142198 0.901204 0.570520 Co\n0.379764 0.451262 0.128657 Co\n0.857447 0.099121 0.429134 Co\n0.756075 0.309394 0.689442 Co\n0.209589 0.468516 0.522620 Ag\n0.790451 0.531075 0.477337 Ag\n0.245752 0.215155 0.791928 P\n0.754495 0.784712 0.208091 P\n0.379865 0.169287 0.363747 P\n0.134520 0.634711 0.850234 P\n0.620066 0.830639 0.636368 P\n0.865825 0.365677 0.149300 P\n0.286227 0.152515 0.092357 H\n0.038746 0.777251 0.016566 H\n0.714418 0.847702 0.907772 H\n0.962386 0.223519 0.983677 H\n0.324492 0.565897 0.905476 O\n0.184728 0.769686 0.996054 O\n0.638723 0.908380 0.819376 O\n0.816604 0.232121 0.002921 O\n0.388419 0.332666 0.337122 O\n0.132897 0.710910 0.691459 O\n0.612019 0.667268 0.662712 O\n0.866478 0.289174 0.307914 O\n0.173534 0.084664 0.423110 O\n0.360438 0.091045 0.180818 O\n0.787274 0.751565 0.030044 O\n0.711658 0.941319 0.201703 O\n0.214068 0.248422 0.970225 O\n0.287043 0.058065 0.797808 O\n0.549583 0.667240 0.245364 O\n0.970573 0.779054 0.333946 O\n0.450867 0.332385 0.754631 O\n0.826187 0.915713 0.577003 O\n0.906722 0.514216 0.837959 O\n0.591716 0.154868 0.485852 O\n0.094162 0.486496 0.162887 O\n0.408073 0.844990 0.514331 O\n0.676146 0.434889 0.094419 O\n0.029775 0.221421 0.666313 O\n",
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],
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"density_atomic": 0.09212803848463932,
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"formula_full": "Mg1 Co6 Ag2 P6 H4 O24",
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"updated_at": "2021-11-28T01:36:02.090000Z",
"spacegroup": 2
}
]
}