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{
"id": "mp-1178512",
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"structure_string": "Ba2 Sr4 I12\n1.0\n4.086184 -12.287547 0.000000\n4.086184 12.287547 0.000000\n0.000000 0.000000 8.166156\nBa Sr I\n2 4 12\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.167973 0.832027 0.000000 Sr\n0.332027 0.667973 0.500000 Sr\n0.832027 0.167973 0.000000 Sr\n0.667973 0.332027 0.500000 Sr\n0.666454 0.840340 0.249284 I\n0.516767 0.016767 0.750000 I\n0.659660 0.833546 0.749284 I\n0.166454 0.340340 0.250716 I\n0.840340 0.666454 0.249284 I\n0.983233 0.483233 0.250000 I\n0.016767 0.516767 0.750000 I\n0.833546 0.659660 0.749284 I\n0.159660 0.333546 0.750716 I\n0.340340 0.166454 0.250716 I\n0.483233 0.983233 0.250000 I\n0.333546 0.159660 0.750716 I\n",
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{
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{
"id": "mp-758861",
"created_at": "2022-09-04T14:42:05.695350Z",
"structure_string": "Li24 Ag8 F32\n1.0\n8.853128 0.000000 0.000000\n-2.204960 8.633426 0.000000\n-1.503036 -2.266873 10.729530\nLi Ag F\n24 8 32\ndirect\n0.006418 0.893355 0.353392 Li\n0.007605 0.636451 0.201843 Li\n0.129515 0.861480 0.733701 Li\n0.017365 0.120839 0.689060 Li\n0.139375 0.507364 0.691186 Li\n0.139531 0.393972 0.249112 Li\n0.164156 0.019380 0.199838 Li\n0.377689 0.495799 0.853744 Li\n0.501665 0.897834 0.923285 Li\n0.391606 0.648454 0.243363 Li\n0.372184 0.115616 0.743889 Li\n0.514175 0.650707 0.696744 Li\n0.416592 0.026847 0.439328 Li\n0.502982 0.384268 0.353685 Li\n0.640964 0.893651 0.246856 Li\n0.608272 0.375367 0.726425 Li\n0.513744 0.133357 0.199677 Li\n0.650216 0.519022 0.198695 Li\n0.871931 0.985439 0.847240 Li\n0.622930 0.006552 0.697456 Li\n0.871575 0.615353 0.735075 Li\n0.904998 0.524838 0.432192 Li\n0.985489 0.363829 0.844250 Li\n0.890698 0.145025 0.243675 Li\n0.162721 0.746546 0.998242 Ag\n0.257369 0.691865 0.485042 Ag\n0.200278 0.270859 0.495149 Ag\n0.265971 0.194002 0.000961 Ag\n0.688633 0.768270 0.492876 Ag\n0.769837 0.688663 0.994933 Ag\n0.683671 0.262916 0.991310 Ag\n0.769417 0.191115 0.500161 Ag\n0.022526 0.694779 0.375508 F\n0.036930 0.645802 0.633968 F\n0.031899 0.175518 0.866321 F\n0.175540 0.523858 0.865721 F\n0.328629 0.954755 0.845384 F\n0.077655 0.182115 0.169667 F\n0.179130 0.569570 0.166112 F\n0.170416 0.033449 0.645998 F\n0.326166 0.984967 0.117778 F\n0.331572 0.476898 0.664988 F\n0.209254 0.037083 0.376336 F\n0.339084 0.479664 0.359692 F\n0.479900 0.814165 0.625673 F\n0.479324 0.851341 0.356521 F\n0.529937 0.693803 0.874747 F\n0.460132 0.321084 0.849370 F\n0.488121 0.326934 0.166375 F\n0.571609 0.682767 0.161862 F\n0.533459 0.154520 0.636439 F\n0.538867 0.191251 0.376048 F\n0.665799 0.557028 0.648409 F\n0.816397 0.979974 0.661898 F\n0.699195 0.534785 0.373679 F\n0.675994 0.024707 0.871184 F\n0.842235 0.988473 0.356457 F\n0.815548 0.450508 0.832869 F\n0.678416 0.059419 0.152013 F\n0.962016 0.815674 0.844098 F\n0.817527 0.495087 0.122339 F\n0.994030 0.832034 0.165234 F\n0.990984 0.309772 0.652561 F\n0.976569 0.349973 0.362519 F\n",
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{
"id": "mp-1177487",
"created_at": "2022-09-04T14:40:54.077518Z",
"structure_string": "Li47 Co8 O32\n1.0\n9.275173 0.000000 0.000000\n0.010306 9.396885 0.000000\n0.005326 0.018658 9.409722\nLi Co O\n47 8 32\ndirect\n0.888180 0.894256 0.614144 Li\n0.886207 0.605719 0.114403 Li\n0.888456 0.365838 0.148753 Li\n0.887024 0.133159 0.648892 Li\n0.880116 0.889731 0.860838 Li\n0.878901 0.611440 0.360783 Li\n0.867499 0.352338 0.878497 Li\n0.867663 0.146118 0.379225 Li\n0.865880 0.126521 0.106407 Li\n0.865281 0.372331 0.605632 Li\n0.842428 0.619647 0.874700 Li\n0.836397 0.878776 0.375717 Li\n0.658021 0.120290 0.875894 Li\n0.658526 0.378901 0.372370 Li\n0.634123 0.624053 0.104807 Li\n0.637724 0.878951 0.610818 Li\n0.617136 0.640230 0.375640 Li\n0.632878 0.852268 0.880209 Li\n0.621176 0.391213 0.859339 Li\n0.620802 0.108903 0.363610 Li\n0.613067 0.862463 0.149035 Li\n0.615725 0.635567 0.650322 Li\n0.613368 0.103514 0.115764 Li\n0.612334 0.395225 0.613344 Li\n0.387152 0.893950 0.884642 Li\n0.388116 0.394176 0.362080 Li\n0.387819 0.133639 0.851848 Li\n0.380749 0.893462 0.642381 Li\n0.381553 0.608914 0.154586 Li\n0.364803 0.351268 0.622722 Li\n0.364678 0.153032 0.120416 Li\n0.367981 0.131881 0.390474 Li\n0.366216 0.372711 0.894792 Li\n0.342781 0.884327 0.120026 Li\n0.346473 0.616411 0.608604 Li\n0.158897 0.380075 0.126215 Li\n0.156764 0.120605 0.624335 Li\n0.147257 0.624870 0.395529 Li\n0.134672 0.873001 0.893073 Li\n0.133020 0.848720 0.622111 Li\n0.131431 0.647592 0.117204 Li\n0.118764 0.388785 0.640974 Li\n0.119490 0.109948 0.138286 Li\n0.102422 0.867023 0.350853 Li\n0.113019 0.633780 0.848343 Li\n0.113141 0.394253 0.886774 Li\n0.114592 0.106560 0.382448 Li\n0.891655 0.868305 0.121485 Co\n0.892638 0.630742 0.620570 Co\n0.610595 0.365918 0.118562 Co\n0.607676 0.133876 0.622130 Co\n0.384709 0.852549 0.378312 Co\n0.390892 0.631221 0.878643 Co\n0.106874 0.367955 0.379754 Co\n0.107669 0.130994 0.878501 Co\n0.992004 0.757743 0.487242 O\n0.991651 0.742998 0.985509 O\n0.980905 0.005564 0.255374 O\n0.981212 0.494305 0.756103 O\n0.746282 0.982105 0.007929 O\n0.744326 0.519147 0.508570 O\n0.761693 0.737543 0.234857 O\n0.762793 0.763130 0.735704 O\n0.737965 0.233420 0.235488 O\n0.738104 0.262433 0.735908 O\n0.755601 0.481908 0.005441 O\n0.753833 0.018417 0.509295 O\n0.518556 0.995768 0.756751 O\n0.527405 0.501750 0.248727 O\n0.508834 0.259452 0.487057 O\n0.508732 0.239220 0.986207 O\n0.493984 0.762395 0.512200 O\n0.489711 0.758598 0.013933 O\n0.479031 0.995252 0.253111 O\n0.482585 0.496672 0.741919 O\n0.251157 0.976878 0.487478 O\n0.247166 0.517601 0.993863 O\n0.258491 0.754819 0.261762 O\n0.264008 0.762956 0.762029 O\n0.236115 0.237392 0.263352 O\n0.237602 0.260734 0.765792 O\n0.244038 0.475946 0.499621 O\n0.253698 0.018082 0.991459 O\n0.020191 0.507116 0.243207 O\n0.019924 0.993781 0.743510 O\n0.008550 0.238403 0.513897 O\n0.008981 0.256662 0.012989 O\n",
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{
"id": "mp-761085",
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"structure_string": "Na9 Mn21 O40\n1.0\n4.598240 4.230356 0.000000\n-4.598240 4.230356 0.000000\n0.000000 4.018698 21.081054\nNa Mn O\n9 21 40\ndirect\n0.763178 0.430088 0.801615 Na\n0.364678 0.035495 0.599879 Na\n0.436271 0.563729 0.500000 Na\n0.835164 0.962438 0.700238 Na\n0.037562 0.164836 0.299762 Na\n0.964505 0.635322 0.400121 Na\n0.569912 0.236822 0.198385 Na\n0.634142 0.773603 0.101849 Na\n0.226397 0.365858 0.898151 Na\n0.002741 0.893067 0.850421 Mn\n0.099836 0.498766 0.650080 Mn\n0.299995 0.699047 0.749566 Mn\n0.500237 0.897033 0.849557 Mn\n0.299077 0.199570 0.750337 Mn\n0.600245 0.498486 0.650252 Mn\n0.199958 0.099147 0.450287 Mn\n0.900853 0.800042 0.549713 Mn\n0.501234 0.900164 0.349920 Mn\n0.102967 0.499763 0.150443 Mn\n0.899955 0.298884 0.550193 Mn\n0.701116 0.100045 0.449807 Mn\n0.300953 0.700005 0.250434 Mn\n0.501514 0.399755 0.349748 Mn\n0.800430 0.700923 0.249663 Mn\n0.106933 0.997259 0.149579 Mn\n0.172388 0.827612 0.000000 Mn\n0.694806 0.599137 0.950814 Mn\n0.400863 0.305194 0.049186 Mn\n0.896159 0.304431 0.049057 Mn\n0.695569 0.103841 0.950943 Mn\n0.078543 0.469201 0.742307 O\n0.270298 0.677713 0.841088 O\n0.272362 0.098740 0.843250 O\n0.098896 0.929082 0.756804 O\n0.501512 0.469868 0.743272 O\n0.521139 0.930101 0.757722 O\n0.120373 0.529464 0.558015 O\n0.330465 0.719749 0.657632 O\n0.870912 0.699820 0.643191 O\n0.699006 0.527924 0.557127 O\n0.100864 0.069910 0.543316 O\n0.329169 0.297895 0.657168 O\n0.679610 0.068235 0.542379 O\n0.869937 0.277829 0.642282 O\n0.280251 0.669535 0.342368 O\n0.069899 0.478861 0.242278 O\n0.470536 0.879627 0.441985 O\n0.530132 0.498488 0.256728 O\n0.930090 0.899136 0.456684 O\n0.070918 0.901104 0.243196 O\n0.472076 0.300994 0.442873 O\n0.702105 0.670831 0.342832 O\n0.300180 0.129088 0.356809 O\n0.530799 0.921457 0.257693 O\n0.931765 0.320390 0.457621 O\n0.322287 0.729702 0.158912 O\n0.722171 0.130063 0.357718 O\n0.135822 0.534313 0.055578 O\n0.151522 0.072887 0.054649 O\n0.653970 0.515998 0.043133 O\n0.901260 0.727638 0.156750 O\n0.301679 0.271237 0.142583 O\n0.465687 0.864178 0.944422 O\n0.888556 0.265089 0.141112 O\n0.661929 0.085303 0.042874 O\n0.484002 0.346030 0.956867 O\n0.927113 0.848478 0.945351 O\n0.728763 0.698321 0.857417 O\n0.914697 0.338071 0.957126 O\n0.734911 0.111444 0.858888 O\n",
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{
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],
"chemical_system": "Ca-Ir",
"density": 3.179360136867892,
"density_atomic": 0.029260641217657275,
"volume": 820.2144246079354,
"volume_molar": 20.581027993214146,
"formula_full": "Ca20 Ir4",
"formula_reduced": "Ca5Ir",
"formula_anonymous": "AB5",
"energy": -81.18715587,
"energy_per_atom": -3.3827981612499998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.18715587,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1229897,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.355000Z",
"spacegroup": 62
}
]
}