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{
"id": "mp-1043781",
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{
"id": "mp-757746",
"created_at": "2022-09-04T14:44:45.328498Z",
"structure_string": "Li10 Mn2 P6 O22\n1.0\n5.377985 0.000000 0.000000\n0.844645 8.532822 0.000000\n0.220446 0.903849 9.588709\nLi Mn P O\n10 2 6 22\ndirect\n0.778209 0.663033 0.661147 Li\n0.712668 0.378190 0.166960 Li\n0.680853 0.614661 0.320373 Li\n0.828244 0.379664 0.846504 Li\n0.488722 0.995562 0.159133 Li\n0.511278 0.004438 0.840867 Li\n0.171756 0.620336 0.153496 Li\n0.319147 0.385339 0.679627 Li\n0.287332 0.621810 0.833040 Li\n0.221791 0.336967 0.338853 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.962399 0.047284 0.688531 P\n0.777618 0.702311 0.984697 P\n0.730111 0.327636 0.521704 P\n0.269889 0.672364 0.478296 P\n0.222382 0.297689 0.015303 P\n0.037601 0.952716 0.311469 P\n0.048416 0.741570 0.940354 O\n0.947549 0.184539 0.559810 O\n0.871970 0.130666 0.817794 O\n0.792633 0.600284 0.127772 O\n0.819931 0.399736 0.381035 O\n0.762191 0.016052 0.307559 O\n0.772031 0.931337 0.662299 O\n0.713663 0.432227 0.642526 O\n0.659680 0.616852 0.870955 O\n0.630295 0.864891 0.005230 O\n0.521111 0.746208 0.483656 O\n0.478889 0.253792 0.516344 O\n0.369705 0.135109 0.994770 O\n0.340320 0.383148 0.129045 O\n0.286337 0.567773 0.357474 O\n0.227969 0.068663 0.337701 O\n0.237809 0.983948 0.692441 O\n0.180069 0.600264 0.618965 O\n0.207367 0.399716 0.872228 O\n0.128030 0.869334 0.182206 O\n0.052451 0.815461 0.440190 O\n0.951584 0.258430 0.059646 O\n",
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"formula_full": "Li10 Mn2 P6 O22",
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"energy": -284.80128189,
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{
"id": "mp-1225987",
"created_at": "2022-09-04T14:44:45.504871Z",
"structure_string": "Cs1 Ba2 Ni2 F9\n1.0\n7.406370 -2.965067 0.000000\n7.406370 2.965067 0.000000\n6.219335 0.000000 4.996581\nCs Ba Ni F\n1 2 2 9\ndirect\n0.212851 0.212851 0.212851 Cs\n0.998564 0.998564 0.998564 Ba\n0.794067 0.794067 0.794067 Ba\n0.387334 0.387334 0.387334 Ni\n0.608612 0.608612 0.608612 Ni\n0.508583 0.508583 0.989987 F\n0.508583 0.989987 0.508583 F\n0.989987 0.508583 0.508583 F\n0.766625 0.266895 0.266895 F\n0.266895 0.266895 0.766625 F\n0.266895 0.766625 0.266895 F\n0.223906 0.733550 0.733550 F\n0.733550 0.733550 0.223906 F\n0.733550 0.223906 0.733550 F\n",
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"elements": [
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],
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"density": 5.265904588790131,
"density_atomic": 0.06379478706749284,
"volume": 219.45366766705328,
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"formula_full": "Cs1 Ba2 Ni2 F9",
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},
{
"id": "mp-1023181",
"created_at": "2022-09-04T14:44:45.792858Z",
"structure_string": "Ca2 Mg12 Ga2\n1.0\n5.092606 0.000000 0.000000\n0.000000 6.618071 0.000000\n0.000000 0.000000 11.333215\nCa Mg Ga\n2 12 2\ndirect\n0.000000 0.500000 0.673255 Ca\n0.000000 0.000000 0.173255 Ca\n0.000000 0.257400 0.918718 Mg\n0.000000 0.742600 0.918718 Mg\n0.000000 0.500000 0.164122 Mg\n0.500000 0.261360 0.078521 Mg\n0.500000 0.738640 0.078521 Mg\n0.500000 0.500000 0.332917 Mg\n0.000000 0.757400 0.418718 Mg\n0.000000 0.242600 0.418718 Mg\n0.000000 0.000000 0.664122 Mg\n0.500000 0.761360 0.578521 Mg\n0.500000 0.238640 0.578521 Mg\n0.500000 0.000000 0.832917 Mg\n0.500000 0.500000 0.835228 Ga\n0.500000 0.000000 0.335228 Ga\n",
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"density_atomic": 0.041888552723877155,
"volume": 381.9659300589715,
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"formula_full": "Ca2 Mg12 Ga2",
"formula_reduced": "CaMg6Ga",
"formula_anonymous": "ABC6",
"energy": -29.88379739,
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},
{
"id": "mp-1206605",
"created_at": "2022-09-04T14:44:45.898262Z",
"structure_string": "Hf1 Fe1 F6\n1.0\n0.000000 4.089783 4.089783\n4.089783 0.000000 4.089783\n4.089783 4.089783 0.000000\nHf Fe F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Fe\n0.745902 0.254098 0.254098 F\n0.254098 0.745902 0.745902 F\n0.254098 0.745902 0.254098 F\n0.745902 0.254098 0.745902 F\n0.254098 0.254098 0.745902 F\n0.745902 0.745902 0.254098 F\n",
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},
{
"id": "mp-757935",
"created_at": "2022-09-04T14:44:47.008797Z",
"structure_string": "Mn2 Ni3 P6 W1 O24\n1.0\n7.473701 -4.361508 0.000000\n7.473701 4.361508 0.000000\n4.928409 0.000000 7.112647\nMn Ni P W O\n2 3 6 1 24\ndirect\n0.008671 0.008671 0.008671 Mn\n0.500921 0.500921 0.500921 Mn\n0.357497 0.357497 0.357497 Ni\n0.145425 0.145425 0.145425 Ni\n0.643180 0.643180 0.643180 Ni\n0.452496 0.744617 0.046254 P\n0.744617 0.046254 0.452496 P\n0.046254 0.452496 0.744617 P\n0.955180 0.536660 0.256363 P\n0.256363 0.955180 0.536660 P\n0.536660 0.256363 0.955180 P\n0.857431 0.857431 0.857431 W\n0.679075 0.893537 0.494493 O\n0.893537 0.494493 0.679075 O\n0.494493 0.679075 0.893537 O\n0.265120 0.908465 0.062385 O\n0.620181 0.818521 0.986775 O\n0.457770 0.589430 0.238110 O\n0.908465 0.062385 0.265120 O\n0.589430 0.238110 0.457770 O\n0.989005 0.389323 0.187251 O\n0.238110 0.457770 0.589430 O\n0.926394 0.741084 0.087444 O\n0.187251 0.989005 0.389323 O\n0.818521 0.986775 0.620181 O\n0.062385 0.265120 0.908465 O\n0.757122 0.561469 0.409640 O\n0.986775 0.620181 0.818521 O\n0.409640 0.757122 0.561469 O\n0.087444 0.926394 0.741084 O\n0.561469 0.409640 0.757122 O\n0.389323 0.187251 0.989005 O\n0.741084 0.087444 0.926394 O\n0.518018 0.303446 0.111248 O\n0.111248 0.518018 0.303446 O\n0.303446 0.111248 0.518018 O\n",
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"spacegroup": 146
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{
"id": "mp-765985",
"created_at": "2022-09-04T14:44:47.087583Z",
"structure_string": "Li5 Ti12 O24\n1.0\n8.887269 0.000000 0.000000\n0.000000 5.088025 0.000000\n0.000000 0.017602 9.737807\nLi Ti O\n5 12 24\ndirect\n0.500000 0.428387 0.967720 Li\n0.000000 0.567928 0.037336 Li\n0.000000 0.938953 0.534111 Li\n0.333564 0.933791 0.533427 Li\n0.666436 0.933791 0.533427 Li\n0.500000 0.003004 0.144811 Ti\n0.826818 0.028104 0.139670 Ti\n0.173182 0.028104 0.139670 Ti\n0.164275 0.478917 0.642157 Ti\n0.500000 0.469075 0.643283 Ti\n0.835725 0.478917 0.642157 Ti\n0.335403 0.512170 0.357885 Ti\n0.000000 0.523943 0.357210 Ti\n0.664597 0.512170 0.357885 Ti\n0.000000 0.997568 0.859742 Ti\n0.673601 0.968799 0.865320 Ti\n0.326399 0.968799 0.865320 Ti\n0.172654 0.195565 0.775061 O\n0.500000 0.208209 0.787186 O\n0.827346 0.195565 0.775061 O\n0.336730 0.195502 0.035515 O\n0.663270 0.195502 0.035515 O\n0.000000 0.200242 0.035633 O\n0.333659 0.302297 0.534381 O\n0.666341 0.302297 0.534381 O\n0.000000 0.305254 0.534579 O\n0.163436 0.306613 0.276939 O\n0.836564 0.306613 0.276939 O\n0.500000 0.302572 0.274543 O\n0.000000 0.714489 0.715332 O\n0.336341 0.709978 0.713770 O\n0.663659 0.709978 0.713770 O\n0.500000 0.706297 0.465198 O\n0.833927 0.709219 0.466276 O\n0.166073 0.709219 0.466276 O\n0.837205 0.798691 0.965043 O\n0.500000 0.795710 0.963755 O\n0.162795 0.798691 0.965043 O\n0.000000 0.795080 0.214313 O\n0.328756 0.804749 0.226225 O\n0.671244 0.804749 0.226225 O\n",
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"formula_full": "Li5 Ti12 O24",
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{
"id": "mp-1209481",
"created_at": "2022-09-04T14:44:47.232541Z",
"structure_string": "Rb24 W6 O30\n1.0\n6.650432 0.000000 0.000000\n-1.221049 10.780311 0.000000\n-0.745642 -1.433974 17.875211\nRb W O\n24 6 30\ndirect\n0.008860 0.511700 0.180196 Rb\n0.991140 0.488300 0.819804 Rb\n0.541394 0.202517 0.504516 Rb\n0.458606 0.797483 0.495484 Rb\n0.075301 0.692049 0.003992 Rb\n0.924699 0.307951 0.996008 Rb\n0.075381 0.851255 0.218700 Rb\n0.924619 0.148745 0.781300 Rb\n0.553398 0.000789 0.319754 Rb\n0.446602 0.999211 0.680246 Rb\n0.231493 0.037922 0.058311 Rb\n0.768507 0.962078 0.941689 Rb\n0.434861 0.410324 0.094435 Rb\n0.565139 0.589676 0.905565 Rb\n0.722137 0.385624 0.345857 Rb\n0.277863 0.614376 0.654143 Rb\n0.244084 0.454393 0.428544 Rb\n0.755916 0.545607 0.571456 Rb\n0.732694 0.095840 0.147323 Rb\n0.267306 0.904160 0.852677 Rb\n0.057047 0.079863 0.416331 Rb\n0.942953 0.920137 0.583669 Rb\n0.450358 0.662121 0.289484 Rb\n0.549642 0.337879 0.710516 Rb\n0.063662 0.274354 0.592730 W\n0.936338 0.725646 0.407270 W\n0.599730 0.757263 0.096894 W\n0.400270 0.242737 0.903106 W\n0.218308 0.234501 0.249090 W\n0.781692 0.765499 0.750910 W\n0.065129 0.684732 0.495560 O\n0.934871 0.315268 0.504440 O\n0.150108 0.139753 0.923918 O\n0.849892 0.860247 0.076082 O\n0.354173 0.218209 0.345963 O\n0.645827 0.781791 0.654037 O\n0.209722 0.134612 0.583786 O\n0.790278 0.865388 0.416214 O\n0.092381 0.258539 0.151026 O\n0.907619 0.741461 0.848974 O\n0.339786 0.099942 0.206949 O\n0.660214 0.900058 0.793051 O\n0.350208 0.661652 0.122777 O\n0.649792 0.338348 0.877223 O\n0.375165 0.162520 0.805568 O\n0.624835 0.837480 0.194432 O\n0.463917 0.818185 0.015354 O\n0.536083 0.181815 0.984646 O\n0.174439 0.834184 0.382248 O\n0.825561 0.165816 0.617752 O\n0.313345 0.378931 0.573431 O\n0.686655 0.621069 0.426569 O\n0.722118 0.611155 0.074628 O\n0.277882 0.388845 0.925372 O\n0.961298 0.194910 0.286852 O\n0.038702 0.805090 0.713148 O\n0.039092 0.376743 0.680895 O\n0.960908 0.623257 0.319105 O\n0.346978 0.399650 0.252578 O\n0.653022 0.600350 0.747422 O\n",
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{
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{
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{
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