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{
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{
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{
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{
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"created_at": "2022-09-04T14:45:02.151757Z",
"structure_string": "H12 N4\n1.0\n5.337411 0.000000 0.000000\n0.000000 5.337411 0.000000\n0.000000 0.000000 5.337411\nH N\n12 4\ndirect\n0.026403 0.504966 0.297241 H\n0.995034 0.702759 0.526403 H\n0.202759 0.973597 0.004966 H\n0.297241 0.026403 0.504966 H\n0.504966 0.297241 0.026403 H\n0.473597 0.495034 0.797241 H\n0.526403 0.995034 0.702759 H\n0.495034 0.797241 0.473597 H\n0.702759 0.526403 0.995034 H\n0.797241 0.473597 0.495034 H\n0.004966 0.202759 0.973597 H\n0.973597 0.004966 0.202759 H\n0.104725 0.104725 0.104725 N\n0.395275 0.895275 0.604725 N\n0.604725 0.395275 0.895275 N\n0.895275 0.604725 0.395275 N\n",
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{
"id": "mp-1040914",
"created_at": "2022-09-04T14:45:01.055651Z",
"structure_string": "Ca4 Ni8 P8 O32\n1.0\n2.477752 8.632856 0.000000\n-2.477752 8.632856 0.000000\n0.000000 7.975299 14.713962\nCa Ni P O\n4 8 8 32\ndirect\n0.476401 0.831889 0.860017 Ca\n0.168111 0.523599 0.639983 Ca\n0.831889 0.476401 0.360017 Ca\n0.523599 0.168111 0.139983 Ca\n0.193680 0.614392 0.962054 Ni\n0.385608 0.806320 0.537946 Ni\n0.806320 0.385608 0.037946 Ni\n0.500000 0.000000 0.000000 Ni\n0.614392 0.193680 0.462054 Ni\n0.654997 0.345003 0.250000 Ni\n0.345003 0.654997 0.750000 Ni\n0.000000 0.500000 0.500000 Ni\n0.053604 0.515004 0.868119 P\n0.773040 0.191310 0.612701 P\n0.946396 0.484996 0.131881 P\n0.191310 0.773040 0.112701 P\n0.515004 0.053604 0.368119 P\n0.484996 0.946396 0.631881 P\n0.226960 0.808690 0.387299 P\n0.808690 0.226960 0.887299 P\n0.690560 0.812072 0.104765 O\n0.829352 0.336624 0.926031 O\n0.812072 0.690560 0.604765 O\n0.784163 0.371642 0.540676 O\n0.195195 0.359255 0.049661 O\n0.564462 0.331741 0.698446 O\n0.628358 0.215837 0.959324 O\n0.879969 0.082466 0.131479 O\n0.215837 0.628358 0.459324 O\n0.663376 0.170648 0.573969 O\n0.869077 0.372315 0.143562 O\n0.612664 0.945487 0.285239 O\n0.170648 0.663376 0.073969 O\n0.082466 0.879969 0.631479 O\n0.309440 0.187928 0.895235 O\n0.130923 0.627685 0.856438 O\n0.945487 0.612664 0.785239 O\n0.371642 0.784163 0.040676 O\n0.372315 0.869077 0.643562 O\n0.387336 0.054513 0.714761 O\n0.917534 0.120031 0.368521 O\n0.359255 0.195195 0.549661 O\n0.120031 0.917534 0.868521 O\n0.331741 0.564462 0.198446 O\n0.336624 0.829352 0.426031 O\n0.187928 0.309440 0.395235 O\n0.054513 0.387336 0.214761 O\n0.640745 0.804805 0.450339 O\n0.804805 0.640745 0.950339 O\n0.668259 0.435538 0.801554 O\n0.435538 0.668259 0.301554 O\n0.627685 0.130923 0.356438 O\n",
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"formula_full": "Ca4 Ni8 P8 O32",
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{
"id": "mp-760063",
"created_at": "2022-09-04T14:45:01.076309Z",
"structure_string": "Mn12 O2 F22\n1.0\n5.902345 0.000000 0.000000\n0.000000 4.948571 0.000000\n0.000000 0.165513 16.235520\nMn O F\n12 2 22\ndirect\n0.184790 0.026008 0.171152 Mn\n0.832617 0.000000 0.000000 Mn\n0.184790 0.973992 0.828848 Mn\n0.171125 0.000000 0.500000 Mn\n0.832322 0.003620 0.333024 Mn\n0.832322 0.996380 0.666976 Mn\n0.333449 0.483513 0.327146 Mn\n0.333449 0.516487 0.672854 Mn\n0.328414 0.500000 0.000000 Mn\n0.645197 0.504838 0.831599 Mn\n0.645197 0.495162 0.168401 Mn\n0.660326 0.500000 0.500000 Mn\n0.410291 0.295874 0.216808 O\n0.410291 0.704126 0.783192 O\n0.105881 0.220802 0.055591 F\n0.104804 0.232561 0.389815 F\n0.117105 0.211248 0.723191 F\n0.872999 0.244028 0.884937 F\n0.892789 0.242593 0.221094 F\n0.889639 0.226460 0.556355 F\n0.391445 0.259335 0.893148 F\n0.613689 0.280097 0.057852 F\n0.603909 0.263069 0.392339 F\n0.384863 0.278285 0.562428 F\n0.620587 0.271641 0.726974 F\n0.613689 0.719903 0.942148 F\n0.391445 0.740665 0.106852 F\n0.620587 0.728359 0.273026 F\n0.603909 0.736931 0.607661 F\n0.384863 0.721715 0.437572 F\n0.105881 0.779198 0.944409 F\n0.117105 0.788752 0.276809 F\n0.872999 0.755972 0.115063 F\n0.892789 0.757407 0.778906 F\n0.104804 0.767439 0.610185 F\n0.889639 0.773540 0.443645 F\n",
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"spacegroup": 3
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{
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"structure_string": "Tm1 Se1\n1.0\n0.000000 2.839367 2.839367\n2.839367 0.000000 2.839367\n2.839367 2.839367 0.000000\nTm Se\n1 1\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Se\n",
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{
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"structure_string": "V6 Cd2\n1.0\n4.958050 0.000000 0.000000\n0.000000 4.958050 0.000000\n0.000000 0.000000 4.958050\nV Cd\n6 2\ndirect\n0.500000 0.250000 0.000000 V\n0.000000 0.500000 0.750000 V\n0.750000 0.000000 0.500000 V\n0.500000 0.750000 0.000000 V\n0.000000 0.500000 0.250000 V\n0.250000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n",
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{
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"structure_string": "Li8 Mn8 O16\n1.0\n5.135266 1.597809 -2.525053\n-1.645454 5.715153 -0.004232\n3.500736 1.082604 7.692707\nLi Mn O\n8 8 16\ndirect\n0.997341 0.498581 0.000170 Li\n0.501322 0.000416 0.500675 Li\n0.998481 0.498988 0.500654 Li\n0.502037 0.002745 0.000247 Li\n0.248137 0.749686 0.246577 Li\n0.750058 0.252232 0.751465 Li\n0.247023 0.250867 0.244472 Li\n0.753922 0.750167 0.754770 Li\n0.500406 0.500353 0.000098 Mn\n0.000084 0.000025 0.497267 Mn\n0.256454 0.745877 0.752728 Mn\n0.744685 0.252620 0.250296 Mn\n0.252478 0.248251 0.749808 Mn\n0.746291 0.750015 0.250094 Mn\n0.502449 0.497834 0.499280 Mn\n0.998695 0.000954 0.001541 Mn\n0.040340 0.504680 0.751586 O\n0.535064 0.006837 0.251209 O\n0.958730 0.494568 0.249513 O\n0.466608 0.992399 0.750179 O\n0.477015 0.497749 0.229781 O\n0.007036 0.970187 0.756777 O\n0.503646 0.523995 0.766527 O\n0.013929 0.007057 0.241542 O\n0.265752 0.264979 0.516663 O\n0.768076 0.769791 0.015257 O\n0.263630 0.738126 0.521010 O\n0.733788 0.266020 0.000388 O\n0.734493 0.734126 0.485014 O\n0.231166 0.231137 0.982482 O\n0.737505 0.261737 0.499347 O\n0.263359 0.736999 0.982582 O\n",
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{
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"structure_string": "Ga2 Fe2 S5\n1.0\n15.145362 -1.811675 0.000000\n15.145362 1.811675 0.000000\n14.928651 0.000000 3.130420\nGa Fe S\n2 2 5\ndirect\n0.724018 0.724018 0.724018 Ga\n0.275982 0.275982 0.275982 Ga\n0.135339 0.135339 0.135339 Fe\n0.864661 0.864661 0.864661 Fe\n0.632501 0.632501 0.632501 S\n0.226693 0.226693 0.226693 S\n0.367499 0.367499 0.367499 S\n0.773307 0.773307 0.773307 S\n0.500000 0.500000 0.500000 S\n",
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{
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"structure_string": "Eu2 Al2\n1.0\n2.082017 -6.310331 0.000000\n2.082017 6.310331 0.000000\n0.000000 0.000000 4.670498\nEu Al\n2 2\ndirect\n0.348513 0.651487 0.750000 Eu\n0.651487 0.348513 0.250000 Eu\n0.060386 0.939614 0.750000 Al\n0.939614 0.060386 0.250000 Al\n",
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"energy_uncorrected": -28.926423,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.566423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.808000Z",
"spacegroup": 63
},
{
"id": "mp-805888",
"created_at": "2022-09-04T14:45:01.634876Z",
"structure_string": "Li6 Cr2 H24 C12 O36\n1.0\n9.427547 0.000000 0.000000\n-0.422987 12.018120 0.000000\n-2.703896 -2.131782 7.356785\nLi Cr H C O\n6 2 24 12 36\ndirect\n0.111929 0.984959 0.069615 Li\n0.403944 0.037121 0.104184 Li\n0.073939 0.429772 0.209743 Li\n0.926061 0.570228 0.790257 Li\n0.596056 0.962879 0.895816 Li\n0.888071 0.015041 0.930385 Li\n0.712255 0.701844 0.332554 Cr\n0.287745 0.298156 0.667446 Cr\n0.882048 0.349483 0.037002 H\n0.509289 0.868978 0.216105 H\n0.213848 0.707919 0.177630 H\n0.261477 0.536602 0.122300 H\n0.866642 0.277319 0.172036 H\n0.985150 0.701446 0.334976 H\n0.388065 0.836725 0.427195 H\n0.441818 0.695429 0.461061 H\n0.081317 0.700502 0.456110 H\n0.833374 0.403502 0.404872 H\n0.505007 0.045607 0.343969 H\n0.740697 0.233918 0.401052 H\n0.259303 0.766082 0.598948 H\n0.494993 0.954393 0.656031 H\n0.166626 0.596498 0.595128 H\n0.918683 0.299498 0.543890 H\n0.558182 0.304571 0.538939 H\n0.611935 0.163275 0.572805 H\n0.014850 0.298554 0.665024 H\n0.133358 0.722681 0.827964 H\n0.738523 0.463398 0.877700 H\n0.786152 0.292081 0.822370 H\n0.490711 0.131022 0.783895 H\n0.117952 0.650517 0.962998 H\n0.737628 0.869781 0.116641 C\n0.861057 0.865288 0.166406 C\n0.598232 0.342187 0.158343 C\n0.513596 0.409256 0.270157 C\n0.189415 0.247012 0.377380 C\n0.224408 0.071521 0.364077 C\n0.775592 0.928479 0.635923 C\n0.810585 0.752988 0.622620 C\n0.486404 0.590744 0.729843 C\n0.401768 0.657813 0.841657 C\n0.138943 0.134712 0.833594 C\n0.262372 0.130219 0.883359 C\n0.726059 0.934695 0.016972 O\n0.941303 0.919141 0.099599 O\n0.655813 0.802402 0.183980 O\n0.191153 0.574892 0.120516 O\n0.203011 0.944815 0.238781 O\n0.454479 0.936677 0.261812 O\n0.916848 0.288182 0.092932 O\n0.567775 0.182124 0.068828 O\n0.694445 0.461573 0.167523 O\n0.868542 0.802755 0.274855 O\n0.420287 0.301592 0.269504 O\n0.549798 0.579825 0.356713 O\n0.032169 0.628726 0.358145 O\n0.140296 0.257206 0.263522 O\n0.726917 0.928533 0.512174 O\n0.818182 0.270582 0.369984 O\n0.394475 0.779508 0.503171 O\n0.786512 0.630130 0.488454 O\n0.213488 0.369870 0.511546 O\n0.605525 0.220492 0.496829 O\n0.181818 0.729418 0.630016 O\n0.273083 0.071467 0.487826 O\n0.859704 0.742794 0.736478 O\n0.967831 0.371274 0.641855 O\n0.450202 0.420175 0.643287 O\n0.579713 0.698408 0.730496 O\n0.131458 0.197245 0.725145 O\n0.305555 0.538427 0.832477 O\n0.432225 0.817876 0.931172 O\n0.083152 0.711818 0.907068 O\n0.545521 0.063323 0.738188 O\n0.796989 0.055185 0.761219 O\n0.808847 0.425108 0.879484 O\n0.344187 0.197598 0.816020 O\n0.058697 0.080859 0.900401 O\n0.273941 0.065305 0.983028 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Cr",
"H",
"C",
"O"
],
"chemical_system": "C-Cr-H-Li-O",
"density": 1.772900455926348,
"density_atomic": 0.09597689165490832,
"volume": 833.5339749035179,
"volume_molar": 6.274573656389116,
"formula_full": "Li6 Cr2 H24 C12 O36",
"formula_reduced": "Li3CrH12(CO3)6",
"formula_anonymous": "AB3C6D12E18",
"energy": -400.71000666,
"energy_per_atom": -5.0088750832499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.98000666,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.6700592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.064000Z",
"spacegroup": 2
}
]
}