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{
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{
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"created_at": "2022-09-04T14:41:01.597244Z",
"structure_string": "Re2 C4\n1.0\n1.435594 -2.486521 0.000000\n1.435594 2.486521 0.000000\n0.000000 0.000000 8.158460\nRe C\n2 4\ndirect\n0.666667 0.333333 0.250000 Re\n0.333333 0.666667 0.750000 Re\n0.000000 0.000000 0.415324 C\n0.000000 0.000000 0.584676 C\n0.000000 0.000000 0.915324 C\n0.000000 0.000000 0.084676 C\n",
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{
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"created_at": "2022-09-04T14:44:50.086449Z",
"structure_string": "Mg30 Mn1 Ni1 O32\n1.0\n8.533206 0.000000 0.000000\n0.000000 8.533206 0.000000\n0.000000 0.000000 8.532245\nMg Mn Ni O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250434 0.000000 0.251400 Mg\n0.250434 0.000000 0.748600 Mg\n0.749566 0.000000 0.251400 Mg\n0.749566 0.000000 0.748600 Mg\n0.249865 0.500000 0.250194 Mg\n0.249865 0.500000 0.749806 Mg\n0.750135 0.500000 0.250194 Mg\n0.750135 0.500000 0.749806 Mg\n0.000000 0.250434 0.251400 Mg\n0.000000 0.250434 0.748600 Mg\n0.500000 0.249865 0.250194 Mg\n0.500000 0.249865 0.749806 Mg\n0.000000 0.749566 0.251400 Mg\n0.000000 0.749566 0.748600 Mg\n0.500000 0.750135 0.250194 Mg\n0.500000 0.750135 0.749806 Mg\n0.250824 0.250824 0.000000 Mg\n0.249398 0.249398 0.500000 Mg\n0.749176 0.250824 0.000000 Mg\n0.750602 0.249398 0.500000 Mg\n0.250824 0.749176 0.000000 Mg\n0.249398 0.750602 0.500000 Mg\n0.749176 0.749176 0.000000 Mg\n0.750602 0.750602 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Ni\n0.000000 0.256346 0.000000 O\n0.000000 0.251767 0.500000 O\n0.500000 0.250785 0.000000 O\n0.500000 0.250010 0.500000 O\n0.000000 0.743654 0.000000 O\n0.000000 0.748233 0.500000 O\n0.500000 0.749215 0.000000 O\n0.500000 0.749990 0.500000 O\n0.249506 0.249506 0.250001 O\n0.249506 0.249506 0.749999 O\n0.750494 0.249506 0.250001 O\n0.750494 0.249506 0.749999 O\n0.249506 0.750494 0.250001 O\n0.249506 0.750494 0.749999 O\n0.750494 0.750494 0.250001 O\n0.750494 0.750494 0.749999 O\n0.000000 0.000000 0.255437 O\n0.000000 0.000000 0.744563 O\n0.500000 0.000000 0.251013 O\n0.500000 0.000000 0.748987 O\n0.000000 0.500000 0.251013 O\n0.000000 0.500000 0.748987 O\n0.500000 0.500000 0.250251 O\n0.500000 0.500000 0.749749 O\n0.256346 0.000000 0.000000 O\n0.251767 0.000000 0.500000 O\n0.743654 0.000000 0.000000 O\n0.748233 0.000000 0.500000 O\n0.250785 0.500000 0.000000 O\n0.250010 0.500000 0.500000 O\n0.749215 0.500000 0.000000 O\n0.749990 0.500000 0.500000 O\n",
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{
"id": "mp-759512",
"created_at": "2022-09-04T14:43:10.495737Z",
"structure_string": "Na2 Ni6 O8\n1.0\n4.498304 2.640718 -0.118017\n0.088392 1.613130 9.876385\n1.485866 -2.615485 0.008323\nNa Ni O\n2 6 8\ndirect\n0.378334 0.750073 0.859542 Na\n0.621666 0.249927 0.140458 Na\n0.000000 0.000000 0.000000 Ni\n0.124315 0.250627 0.629604 Ni\n0.250042 0.505049 0.247677 Ni\n0.500000 0.000000 0.500000 Ni\n0.749958 0.494951 0.752323 Ni\n0.875685 0.749373 0.370396 Ni\n0.038987 0.620776 0.811209 O\n0.164046 0.890630 0.412289 O\n0.288296 0.114364 0.057788 O\n0.412948 0.392327 0.696307 O\n0.587052 0.607673 0.303693 O\n0.835954 0.109370 0.587711 O\n0.711704 0.885636 0.942212 O\n0.961013 0.379224 0.188791 O\n",
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{
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"structure_string": "H18 C2 N18\n1.0\n4.928004 0.104071 -0.582538\n-2.073216 7.931911 -2.865715\n-0.307214 -0.176667 9.487820\nH C N\n18 2 18\ndirect\n0.166144 0.624930 0.940237 H\n0.833856 0.375070 0.059763 H\n0.273020 0.818320 0.073697 H\n0.726980 0.181680 0.926303 H\n0.455947 0.818866 0.868426 H\n0.544053 0.181134 0.131574 H\n0.719468 0.822637 0.002339 H\n0.280532 0.177363 0.997661 H\n0.898309 0.522251 0.663053 H\n0.101691 0.477749 0.336947 H\n0.879463 0.325999 0.654746 H\n0.120537 0.674001 0.345254 H\n0.571408 0.555747 0.810320 H\n0.428592 0.444253 0.189680 H\n0.444688 0.359401 0.651950 H\n0.555312 0.640599 0.348050 H\n0.588140 0.369812 0.834715 H\n0.411860 0.630188 0.165285 H\n0.755954 0.946221 0.609429 C\n0.244046 0.053779 0.390571 C\n0.595229 0.041992 0.561632 N\n0.404771 0.958008 0.438368 N\n0.755974 0.783042 0.535448 N\n0.244026 0.216958 0.464552 N\n0.947697 0.751504 0.628484 N\n0.052303 0.248496 0.371516 N\n0.060511 0.890797 0.755881 N\n0.939489 0.109203 0.244119 N\n0.944606 0.015199 0.746426 N\n0.055394 0.984801 0.253574 N\n0.339445 0.713223 0.018083 N\n0.660555 0.286777 0.981917 N\n0.532888 0.750279 0.927384 N\n0.467112 0.249721 0.072616 N\n0.878218 0.445346 0.725133 N\n0.121782 0.554654 0.274867 N\n0.598375 0.430888 0.754852 N\n0.401625 0.569112 0.245148 N\n",
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{
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"structure_string": "Na12 B20 H8 O40\n1.0\n6.098524 0.000000 0.000000\n0.000000 11.229933 0.000000\n0.000000 0.000000 11.339001\nNa B H O\n12 20 8 40\ndirect\n0.918579 0.250098 0.861258 Na\n0.081421 0.750098 0.138742 Na\n0.918579 0.750098 0.638742 Na\n0.081421 0.250098 0.361258 Na\n0.474885 0.256095 0.065870 Na\n0.525115 0.756095 0.934130 Na\n0.474885 0.756095 0.434130 Na\n0.525115 0.256095 0.565870 Na\n0.651525 0.505267 0.743826 Na\n0.348475 0.005267 0.256174 Na\n0.651525 0.005267 0.756174 Na\n0.348475 0.505267 0.243826 Na\n0.862739 0.512820 0.247170 B\n0.137261 0.012820 0.752830 B\n0.862739 0.012820 0.252830 B\n0.137261 0.512820 0.747170 B\n0.722898 0.508546 0.458045 B\n0.277102 0.008546 0.541955 B\n0.722898 0.008546 0.041955 B\n0.277102 0.508546 0.958045 B\n0.961276 0.348748 0.104699 B\n0.038724 0.848748 0.895301 B\n0.961276 0.848748 0.395301 B\n0.038724 0.348748 0.604699 B\n0.063767 0.627409 0.411639 B\n0.936233 0.127409 0.588361 B\n0.063767 0.127409 0.088361 B\n0.936233 0.627409 0.911639 B\n0.672689 0.497148 0.039863 B\n0.327311 0.997148 0.960137 B\n0.672689 0.997148 0.460137 B\n0.327311 0.497148 0.539863 B\n0.415042 0.177653 0.819798 H\n0.584958 0.677653 0.180202 H\n0.415042 0.677653 0.680202 H\n0.584958 0.177653 0.319798 H\n0.412950 0.320459 0.815964 H\n0.587050 0.820459 0.184036 H\n0.412950 0.820459 0.684036 H\n0.587050 0.320459 0.315964 H\n0.001033 0.407569 0.208881 O\n0.998967 0.907569 0.791119 O\n0.001033 0.907569 0.291119 O\n0.998967 0.407569 0.708881 O\n0.003331 0.608331 0.288231 O\n0.996669 0.108331 0.711769 O\n0.003331 0.108331 0.211769 O\n0.996669 0.608331 0.788231 O\n0.722319 0.556427 0.152234 O\n0.277681 0.056427 0.847766 O\n0.722319 0.056427 0.347766 O\n0.277681 0.556427 0.652234 O\n0.715761 0.464358 0.344555 O\n0.284239 0.964358 0.655445 O\n0.715761 0.964358 0.155445 O\n0.284239 0.464358 0.844555 O\n0.570269 0.471225 0.540883 O\n0.429731 0.971225 0.459117 O\n0.570269 0.971225 0.959117 O\n0.429731 0.471225 0.040883 O\n0.880575 0.589237 0.492003 O\n0.119425 0.089237 0.507997 O\n0.880575 0.089237 0.007997 O\n0.119425 0.589237 0.992003 O\n0.098139 0.258100 0.067371 O\n0.901861 0.758100 0.932629 O\n0.098139 0.758100 0.432629 O\n0.901861 0.258100 0.567371 O\n0.787181 0.378478 0.032519 O\n0.212819 0.878478 0.967481 O\n0.787181 0.878478 0.467481 O\n0.212819 0.378478 0.532519 O\n0.723951 0.569945 0.937892 O\n0.276049 0.069945 0.062108 O\n0.723951 0.069945 0.562108 O\n0.276049 0.569945 0.437892 O\n0.507008 0.250385 0.799644 O\n0.492992 0.750385 0.200356 O\n0.507008 0.750385 0.700356 O\n0.492992 0.250385 0.299644 O\n",
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{
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"id": "mp-1203506",
"created_at": "2022-09-04T14:44:20.221131Z",
"structure_string": "Mg8 H72 Se8 O68\n1.0\n20.184332 0.000000 0.000000\n0.000000 7.287589 0.000000\n0.000000 2.284481 10.293795\nMg H Se O\n8 72 8 68\ndirect\n0.350314 0.738535 0.476861 Mg\n0.850314 0.761465 0.523139 Mg\n0.649686 0.261465 0.523139 Mg\n0.149686 0.238535 0.476861 Mg\n0.379248 0.755796 0.983911 Mg\n0.879248 0.744204 0.016089 Mg\n0.620752 0.244204 0.016089 Mg\n0.120752 0.255796 0.983911 Mg\n0.405567 0.044199 0.553428 H\n0.905567 0.455801 0.446572 H\n0.594433 0.955801 0.446572 H\n0.094433 0.544199 0.553428 H\n0.309944 0.443824 0.096191 H\n0.809944 0.056176 0.903809 H\n0.690056 0.556176 0.903809 H\n0.190056 0.943824 0.096191 H\n0.305612 0.071970 0.871890 H\n0.805612 0.428030 0.128110 H\n0.694388 0.928030 0.128110 H\n0.194388 0.571970 0.871890 H\n0.264661 0.889082 0.865992 H\n0.764661 0.610918 0.134008 H\n0.735339 0.110918 0.134008 H\n0.235339 0.389082 0.865992 H\n0.555428 0.937245 0.149870 H\n0.055428 0.562755 0.850130 H\n0.444572 0.062755 0.850130 H\n0.944572 0.437245 0.149870 H\n0.495033 0.612253 0.106497 H\n0.995033 0.887747 0.893503 H\n0.504967 0.387747 0.893503 H\n0.004967 0.112253 0.106497 H\n0.426812 0.354755 0.481718 H\n0.926812 0.145245 0.518282 H\n0.573188 0.645245 0.518282 H\n0.073188 0.854755 0.481718 H\n0.448942 0.230634 0.383004 H\n0.948942 0.269366 0.616996 H\n0.551058 0.769366 0.616996 H\n0.051058 0.730634 0.383004 H\n0.442999 0.443401 0.125445 H\n0.942999 0.056599 0.874555 H\n0.557001 0.556599 0.874555 H\n0.057001 0.943401 0.125445 H\n0.266544 0.519255 0.367977 H\n0.766544 0.980745 0.632023 H\n0.733456 0.480745 0.632023 H\n0.233456 0.019255 0.367977 H\n0.320955 0.584385 0.264713 H\n0.820955 0.915615 0.735287 H\n0.679045 0.415615 0.735287 H\n0.179045 0.084385 0.264713 H\n0.262636 0.622523 0.091066 H\n0.762636 0.877477 0.908934 H\n0.737364 0.377477 0.908934 H\n0.237364 0.122523 0.091066 H\n0.482232 0.747444 0.423853 H\n0.982232 0.752556 0.576147 H\n0.517768 0.252556 0.576147 H\n0.017768 0.247444 0.423853 H\n0.238285 0.768750 0.639257 H\n0.738285 0.731250 0.360743 H\n0.761715 0.231250 0.360743 H\n0.261715 0.268750 0.639257 H\n0.389916 0.885370 0.680867 H\n0.889916 0.614630 0.319133 H\n0.610084 0.114630 0.319133 H\n0.110084 0.385370 0.680867 H\n0.219032 0.649457 0.539345 H\n0.719032 0.850543 0.460655 H\n0.780968 0.350543 0.460655 H\n0.280968 0.149457 0.539345 H\n0.442554 0.763550 0.287670 H\n0.942554 0.736450 0.712330 H\n0.557446 0.236450 0.712330 H\n0.057446 0.263550 0.287670 H\n0.508479 0.113358 0.159383 H\n0.008479 0.386642 0.840617 H\n0.491521 0.886642 0.840617 H\n0.991521 0.613358 0.159383 H\n0.366366 0.078154 0.197282 Se\n0.866366 0.421846 0.802718 Se\n0.633634 0.921846 0.802718 Se\n0.133634 0.578154 0.197282 Se\n0.372131 0.432019 0.765911 Se\n0.872131 0.067981 0.234089 Se\n0.627869 0.567981 0.234089 Se\n0.127869 0.932019 0.765911 Se\n0.313953 0.214040 0.095638 O\n0.813953 0.285960 0.904362 O\n0.686047 0.785960 0.904362 O\n0.186047 0.714040 0.095638 O\n0.389733 0.507466 0.608163 O\n0.889733 0.992534 0.391837 O\n0.610267 0.492534 0.391837 O\n0.110267 0.007466 0.608163 O\n0.433103 0.206053 0.221289 O\n0.933103 0.293947 0.778711 O\n0.566897 0.793947 0.778711 O\n0.066897 0.706053 0.221289 O\n0.326973 0.993303 0.338163 O\n0.826973 0.506697 0.661837 O\n0.673027 0.006697 0.661837 O\n0.173027 0.493303 0.338163 O\n0.301309 0.305055 0.779797 O\n0.801309 0.194945 0.220203 O\n0.698691 0.694945 0.220203 O\n0.198691 0.805055 0.779797 O\n0.554131 0.076326 0.141885 O\n0.054131 0.423674 0.858115 O\n0.445869 0.923674 0.858115 O\n0.945869 0.576326 0.141885 O\n0.433697 0.295946 0.840020 O\n0.933698 0.204054 0.159980 O\n0.566303 0.704054 0.159980 O\n0.066303 0.795946 0.840020 O\n0.395028 0.899077 0.137498 O\n0.895028 0.600923 0.862502 O\n0.604972 0.100923 0.862502 O\n0.104972 0.399077 0.137498 O\n0.377333 0.931788 0.589772 O\n0.877333 0.568212 0.410228 O\n0.622667 0.068212 0.410228 O\n0.122667 0.431788 0.589772 O\n0.309838 0.579810 0.100307 O\n0.809838 0.920190 0.899693 O\n0.690162 0.420190 0.899693 O\n0.190162 0.079810 0.100307 O\n0.361084 0.618688 0.830140 O\n0.861084 0.881312 0.169860 O\n0.638916 0.381312 0.169860 O\n0.138916 0.118688 0.830140 O\n0.302128 0.935461 0.911046 O\n0.802128 0.564539 0.088954 O\n0.697872 0.064539 0.088954 O\n0.197872 0.435461 0.911046 O\n0.450253 0.575907 0.081240 O\n0.950253 0.924093 0.918760 O\n0.549747 0.424093 0.918760 O\n0.049747 0.075907 0.081240 O\n0.312336 0.566286 0.359625 O\n0.812336 0.933714 0.640375 O\n0.687664 0.433714 0.640375 O\n0.187664 0.066286 0.359625 O\n0.440005 0.722343 0.382899 O\n0.940005 0.777657 0.617101 O\n0.559995 0.277657 0.617101 O\n0.059995 0.222343 0.382899 O\n0.449426 0.237048 0.476294 O\n0.949426 0.262952 0.523706 O\n0.550574 0.762952 0.523706 O\n0.050574 0.737048 0.476294 O\n0.254826 0.727368 0.560751 O\n0.754826 0.772632 0.439249 O\n0.745174 0.272632 0.439249 O\n0.245174 0.227368 0.560751 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Mg",
"H",
"Se",
"O"
],
"chemical_system": "H-Mg-O-Se",
"density": 2.1786972423754616,
"density_atomic": 0.10302694701752069,
"volume": 1514.166968118261,
"volume_molar": 5.845209369327307,
"formula_full": "Mg8 H72 Se8 O68",
"formula_reduced": "Mg2H18Se2O17",
"formula_anonymous": "A2B2C17D18",
"energy": -849.24734975,
"energy_per_atom": -5.443893267628205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -802.53134975,
"band_gap": 3.9035,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.272000Z",
"spacegroup": 14
}
]
}