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{
"id": "mp-1221365",
"created_at": "2022-09-04T14:43:15.313667Z",
"structure_string": "Na4 Mn2 Cd2 Fe2 P6 O24\n1.0\n6.641977 0.000000 0.000000\n-2.471265 8.504467 0.000000\n-2.575911 -1.129893 8.453311\nNa Mn Cd Fe P O\n4 2 2 2 6 24\ndirect\n0.750939 0.022009 0.977548 Na\n0.249052 0.978481 0.022629 Na\n0.745314 0.732321 0.266817 Na\n0.503532 0.503861 0.494807 Na\n0.357422 0.931480 0.619875 Mn\n0.144862 0.378198 0.071190 Mn\n0.251985 0.267629 0.732229 Cd\n0.993715 0.507074 0.495097 Cd\n0.639854 0.061071 0.383092 Fe\n0.860278 0.618476 0.936504 Fe\n0.365241 0.656167 0.865507 P\n0.127716 0.134312 0.345548 P\n0.635207 0.340072 0.135764 P\n0.873145 0.863638 0.659062 P\n0.752787 0.285398 0.717877 P\n0.247671 0.720596 0.275786 P\n0.397894 0.831418 0.838444 O\n0.098973 0.159619 0.170500 O\n0.625903 0.168388 0.180167 O\n0.876178 0.821000 0.830038 O\n0.588016 0.644066 0.976934 O\n0.906408 0.015925 0.352068 O\n0.407978 0.323084 0.011901 O\n0.097763 0.992221 0.681370 O\n0.545539 0.171403 0.743930 O\n0.959996 0.254878 0.829740 O\n0.453733 0.850669 0.261377 O\n0.039811 0.739155 0.148788 O\n0.300588 0.542116 0.707373 O\n0.180637 0.290666 0.457099 O\n0.682548 0.454265 0.286303 O\n0.835750 0.714622 0.548052 O\n0.759693 0.261927 0.543190 O\n0.745713 0.458950 0.741591 O\n0.208680 0.737746 0.438608 O\n0.287352 0.559171 0.260456 O\n0.177570 0.600817 0.940802 O\n0.322401 0.062800 0.404743 O\n0.818803 0.404820 0.057084 O\n0.683354 0.939494 0.590110 O\n",
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"formula_full": "Na4 Mn2 Cd2 Fe2 P6 O24",
"formula_reduced": "Na2MnCdFe(PO4)3",
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"spacegroup": 1
},
{
"id": "mp-757109",
"created_at": "2022-09-04T14:43:12.316157Z",
"structure_string": "Li12 V2 Co2 P4 C4 O28\n1.0\n0.472421 4.979416 6.541002\n-0.471750 -4.980028 6.541584\n8.496609 0.136182 0.000428\nLi V Co P C O\n12 2 2 4 4 28\ndirect\n0.521947 0.728154 0.105846 Li\n0.021824 0.228081 0.105814 Li\n0.477195 0.272848 0.896210 Li\n0.977156 0.772871 0.896203 Li\n0.145103 0.877153 0.277837 Li\n0.645086 0.377190 0.277887 Li\n0.372845 0.104936 0.277901 Li\n0.872801 0.604922 0.277912 Li\n0.626195 0.892301 0.723715 Li\n0.126282 0.392405 0.723597 Li\n0.857720 0.123617 0.723639 Li\n0.357731 0.623384 0.723441 Li\n0.770684 0.979314 0.327173 V\n0.270563 0.479473 0.327184 V\n0.730808 0.519172 0.670305 Co\n0.230817 0.019157 0.670333 Co\n0.492141 0.757823 0.412483 P\n0.992122 0.257874 0.412459 P\n0.509626 0.240328 0.590309 P\n0.009660 0.740370 0.590312 P\n0.710680 0.039321 0.036264 C\n0.210707 0.539351 0.036236 C\n0.286064 0.964029 0.960203 C\n0.786000 0.463978 0.960203 C\n0.835007 0.914975 0.066665 O\n0.335015 0.414979 0.066636 O\n0.321506 0.928577 0.102640 O\n0.821453 0.428525 0.102656 O\n0.618255 0.131742 0.157919 O\n0.118285 0.631804 0.157908 O\n0.459957 0.290047 0.425163 O\n0.960007 0.790077 0.425165 O\n0.334565 0.915376 0.435908 O\n0.834576 0.415435 0.435965 O\n0.666671 0.083189 0.569444 O\n0.166810 0.583300 0.569434 O\n0.544244 0.705606 0.576397 O\n0.044313 0.205633 0.576373 O\n0.377113 0.873402 0.836518 O\n0.876874 0.373156 0.836531 O\n0.678401 0.071628 0.893120 O\n0.178414 0.571675 0.893085 O\n0.161212 0.088456 0.932827 O\n0.661335 0.588592 0.932844 O\n0.453241 0.613482 0.306493 O\n0.953148 0.113556 0.306502 O\n0.636550 0.796774 0.306599 O\n0.136489 0.296866 0.306516 O\n0.549385 0.386855 0.694287 O\n0.049347 0.886936 0.694338 O\n0.362979 0.200691 0.694320 O\n0.863098 0.700607 0.694271 O\n",
"nsites": 52,
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"elements": [
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],
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"density": 2.7729956759669516,
"density_atomic": 0.09408478823191226,
"volume": 552.6929589491526,
"volume_molar": 6.400759222793651,
"formula_full": "Li12 V2 Co2 P4 C4 O28",
"formula_reduced": "Li6VCoP2(CO7)2",
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"updated_at": "2021-11-28T01:36:03.667000Z",
"spacegroup": 6
},
{
"id": "mp-1176546",
"created_at": "2022-09-04T14:43:12.356999Z",
"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.792468 0.000000 0.000000\n-0.155899 8.877822 0.000000\n-0.033650 -0.155700 10.287597\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.234749 0.918061 0.878773 Na\n0.247144 0.915548 0.379022 Na\n0.501607 0.747377 0.626596 Na\n0.999228 0.743465 0.125543 Na\n0.500449 0.742583 0.124322 Na\n0.501306 0.252938 0.873753 Na\n0.503275 0.255235 0.377582 Na\n0.997172 0.254073 0.375407 Na\n0.036988 0.719320 0.609414 Li\n0.970295 0.275266 0.888323 Li\n0.777875 0.088022 0.630422 Li\n0.755482 0.099686 0.122638 Li\n0.749975 0.640036 0.883340 Mn\n0.754537 0.635479 0.394433 Mn\n0.247497 0.353653 0.616852 Mn\n0.244385 0.358725 0.107051 Mn\n0.238483 0.586698 0.850086 P\n0.251954 0.585693 0.358802 P\n0.758628 0.406503 0.650905 P\n0.747207 0.407723 0.142625 P\n0.759956 0.957593 0.867449 C\n0.750681 0.948269 0.362916 C\n0.239817 0.051116 0.632256 C\n0.248531 0.059822 0.132793 C\n0.223973 0.905907 0.640771 O\n0.254578 0.915321 0.144301 O\n0.753829 0.923732 0.990049 O\n0.748660 0.921065 0.486617 O\n0.747303 0.851983 0.778489 O\n0.758591 0.836943 0.278723 O\n0.065218 0.682469 0.901122 O\n0.431600 0.672030 0.890281 O\n0.073269 0.678719 0.408376 O\n0.439284 0.679515 0.398179 O\n0.227721 0.575914 0.697950 O\n0.769974 0.569960 0.596430 O\n0.242168 0.569853 0.207187 O\n0.747240 0.566474 0.082539 O\n0.230166 0.422878 0.902520 O\n0.772228 0.421053 0.802466 O\n0.252745 0.426372 0.416610 O\n0.757677 0.427362 0.293554 O\n0.564783 0.322038 0.612269 O\n0.927513 0.305014 0.600764 O\n0.560962 0.312297 0.104583 O\n0.922995 0.310128 0.094387 O\n0.249572 0.135815 0.736216 O\n0.242163 0.146774 0.235743 O\n0.246341 0.115535 0.519423 O\n0.247953 0.121027 0.019023 O\n0.778725 0.096567 0.830642 O\n0.745547 0.084373 0.319482 O\n",
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"elements": [
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],
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"density": 2.8141721603874315,
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"formula_full": "Na8 Li4 Mn4 P4 C4 O28",
"formula_reduced": "Na2LiMnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -375.66167788,
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{
"id": "mp-772851",
"created_at": "2022-09-04T14:43:12.216381Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n6.710160 0.000000 0.000000\n0.012295 8.717715 0.000000\n0.075031 0.366928 10.171016\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.749733 0.914158 0.619929 Na\n0.001254 0.744415 0.368826 Na\n0.999889 0.737996 0.880910 Na\n0.497726 0.738625 0.879117 Na\n0.499661 0.256750 0.124196 Na\n0.497654 0.259018 0.625409 Na\n0.751364 0.914010 0.123413 Li\n0.522846 0.723868 0.375424 Li\n0.019381 0.271737 0.118635 Li\n0.021975 0.278637 0.615248 Li\n0.245178 0.095379 0.375874 Li\n0.234487 0.093992 0.874987 Li\n0.251863 0.646506 0.115970 Fe\n0.253963 0.647588 0.605820 Fe\n0.757643 0.349323 0.385562 Fe\n0.754959 0.348272 0.891697 Fe\n0.751603 0.592974 0.150306 P\n0.756679 0.580627 0.643274 P\n0.253132 0.406829 0.352125 P\n0.245551 0.404575 0.858487 P\n0.242510 0.954212 0.136195 C\n0.239401 0.955461 0.635434 C\n0.743955 0.053465 0.356173 C\n0.750956 0.050625 0.868682 C\n0.722383 0.907220 0.338987 O\n0.749371 0.905885 0.847343 O\n0.246699 0.919081 0.013424 O\n0.243150 0.917768 0.513186 O\n0.257318 0.844538 0.227183 O\n0.254518 0.847574 0.727671 O\n0.932432 0.699350 0.116509 O\n0.566615 0.685785 0.102853 O\n0.940564 0.681920 0.604438 O\n0.570007 0.672813 0.593436 O\n0.735969 0.567975 0.303728 O\n0.271031 0.568971 0.409958 O\n0.744979 0.560262 0.796132 O\n0.248391 0.562011 0.924084 O\n0.769985 0.433843 0.088353 O\n0.228495 0.427878 0.199890 O\n0.769489 0.420216 0.583834 O\n0.225546 0.431237 0.706375 O\n0.437757 0.304041 0.382639 O\n0.073788 0.313477 0.410401 O\n0.435882 0.307572 0.888826 O\n0.069965 0.302528 0.912296 O\n0.766506 0.147735 0.255502 O\n0.757984 0.150474 0.769511 O\n0.744764 0.109629 0.472749 O\n0.746562 0.099292 0.987699 O\n0.224617 0.094596 0.172465 O\n0.221870 0.097283 0.668834 O\n",
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"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
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{
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"structure_string": "Np2 U2 P8 H8 C4 O32\n1.0\n19.989600 0.000000 0.000000\n0.000000 5.620067 0.000000\n0.000000 0.972320 7.001244\nNp U P H C O\n2 2 8 8 4 32\ndirect\n0.250000 0.807859 0.651510 Np\n0.750000 0.192141 0.348490 Np\n0.500000 0.000000 0.000000 U\n0.000000 0.000000 0.000000 U\n0.365295 0.302069 0.713801 P\n0.865295 0.697931 0.286199 P\n0.634705 0.697931 0.286199 P\n0.134705 0.302069 0.713801 P\n0.375051 0.591230 0.318463 P\n0.875051 0.408770 0.681537 P\n0.624949 0.408770 0.681537 P\n0.124949 0.591230 0.318463 P\n0.448861 0.285281 0.473154 H\n0.948861 0.714719 0.526846 H\n0.551139 0.714719 0.526846 H\n0.051139 0.285281 0.473154 H\n0.451164 0.553717 0.585356 H\n0.951164 0.446283 0.414644 H\n0.548836 0.446283 0.414644 H\n0.048836 0.553717 0.585356 H\n0.418266 0.428561 0.521820 C\n0.918266 0.571439 0.478180 C\n0.581734 0.571439 0.478180 C\n0.081734 0.428561 0.521820 C\n0.317483 0.503493 0.757290 O\n0.817483 0.496507 0.242710 O\n0.682517 0.496507 0.242710 O\n0.182517 0.503493 0.757290 O\n0.409259 0.216920 0.886106 O\n0.909259 0.783080 0.113894 O\n0.590741 0.783080 0.113894 O\n0.090741 0.216920 0.886106 O\n0.326015 0.088920 0.646203 O\n0.826015 0.911080 0.353797 O\n0.673985 0.911080 0.353797 O\n0.173985 0.088920 0.646203 O\n0.339861 0.420468 0.201977 O\n0.839861 0.579532 0.798023 O\n0.660139 0.579532 0.798023 O\n0.160139 0.420468 0.201977 O\n0.427279 0.756757 0.208952 O\n0.927279 0.243243 0.791048 O\n0.572721 0.243243 0.791048 O\n0.072721 0.756757 0.208952 O\n0.318781 0.737562 0.410158 O\n0.818781 0.262438 0.589842 O\n0.681219 0.262438 0.589842 O\n0.181219 0.737562 0.410158 O\n0.488525 0.813177 0.813542 O\n0.988525 0.186823 0.186458 O\n0.511475 0.186823 0.186458 O\n0.011475 0.813177 0.813542 O\n0.250000 0.058975 0.337158 O\n0.750000 0.941025 0.662842 O\n0.250000 0.842215 0.902097 O\n0.750000 0.157785 0.097903 O\n",
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{
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{
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"structure_string": "Rb4 Li4 H16 S8 N8 O24\n1.0\n7.947459 0.000000 0.000000\n-1.413756 9.877302 0.000000\n-0.703651 -3.690878 10.289860\nRb Li H S N O\n4 4 16 8 8 24\ndirect\n0.759320 0.102051 0.145117 Rb\n0.240680 0.897949 0.854883 Rb\n0.223190 0.904574 0.339829 Rb\n0.776810 0.095426 0.660171 Rb\n0.889862 0.723600 0.052370 Li\n0.110138 0.276400 0.947630 Li\n0.115655 0.289721 0.457257 Li\n0.884345 0.710279 0.542743 Li\n0.548721 0.656538 0.849731 H\n0.451279 0.343462 0.150269 H\n0.690804 0.583926 0.751675 H\n0.309196 0.416074 0.248325 H\n0.534939 0.656395 0.326340 H\n0.465061 0.343605 0.673660 H\n0.542884 0.662146 0.173215 H\n0.457116 0.337854 0.826785 H\n0.501981 0.319961 0.387358 H\n0.498019 0.680039 0.612642 H\n0.557274 0.186758 0.435253 H\n0.442726 0.813242 0.564747 H\n0.223690 0.508211 0.783299 H\n0.776310 0.491789 0.216701 H\n0.026616 0.525710 0.825336 H\n0.973384 0.474290 0.174664 H\n0.746338 0.825528 0.826847 S\n0.253662 0.174472 0.173153 S\n0.732030 0.834150 0.322721 S\n0.267970 0.165850 0.677279 S\n0.759354 0.381037 0.508894 S\n0.240646 0.618963 0.491106 S\n0.233667 0.609250 0.996709 S\n0.766333 0.390750 0.003291 S\n0.619243 0.665477 0.775886 N\n0.380757 0.334523 0.224114 N\n0.613483 0.671248 0.258834 N\n0.386517 0.328752 0.741166 N\n0.557059 0.295365 0.464099 N\n0.442941 0.704635 0.535901 N\n0.152822 0.574655 0.843382 N\n0.847178 0.425345 0.156618 N\n0.630957 0.930709 0.856381 O\n0.369043 0.069291 0.143619 O\n0.842759 0.828656 0.717218 O\n0.157241 0.171344 0.282782 O\n0.864259 0.839566 0.942114 O\n0.135741 0.160434 0.057886 O\n0.623380 0.945235 0.359883 O\n0.376620 0.054765 0.640117 O\n0.836165 0.829551 0.437102 O\n0.163835 0.170449 0.562898 O\n0.836707 0.849468 0.220139 O\n0.163293 0.150532 0.779861 O\n0.761887 0.515156 0.480860 O\n0.238113 0.484844 0.519140 O\n0.869406 0.286330 0.431794 O\n0.130594 0.713670 0.568206 O\n0.792542 0.401372 0.648173 O\n0.207458 0.598628 0.351827 O\n0.412329 0.675752 0.002657 O\n0.587671 0.324248 0.997343 O\n0.131767 0.710440 0.074976 O\n0.868233 0.289560 0.925024 O\n0.220215 0.476573 0.030085 O\n0.779785 0.523427 0.969915 O\n",
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"chemical_system": "H-Li-N-O-Rb-S",
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"updated_at": "2021-11-28T01:35:19.342000Z",
"spacegroup": 2
},
{
"id": "mp-1227606",
"created_at": "2022-09-04T14:41:21.266695Z",
"structure_string": "Ba1 Sr1 Y1 Tl1 Cu2 O7\n1.0\n3.851185 0.000000 0.000000\n0.000000 3.870013 0.000000\n0.000000 0.035823 12.495064\nBa Sr Y Tl Cu O\n1 1 1 1 2 7\ndirect\n0.500000 0.484472 0.794287 Ba\n0.500000 0.483782 0.210222 Sr\n0.500000 0.497720 0.495688 Y\n0.000000 0.917170 0.007858 Tl\n0.000000 0.995333 0.625960 Cu\n0.000000 0.996058 0.359307 Cu\n0.500000 0.995521 0.610308 O\n0.000000 0.495602 0.610820 O\n0.500000 0.997634 0.379900 O\n0.000000 0.496157 0.378885 O\n0.000000 0.992852 0.837834 O\n0.000000 0.000713 0.177611 O\n0.500000 0.561987 0.011318 O\n",
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"elements": [
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],
"chemical_system": "Ba-Cu-O-Sr-Tl-Y",
"density": 6.752825055168887,
"density_atomic": 0.0698068533698371,
"volume": 186.22813337719046,
"volume_molar": 8.626861789765348,
"formula_full": "Ba1 Sr1 Y1 Tl1 Cu2 O7",
"formula_reduced": "BaSrYTlCu2O7",
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"updated_at": "2021-11-28T01:35:17.563000Z",
"spacegroup": 6
},
{
"id": "mp-24308",
"created_at": "2022-09-04T14:41:16.204993Z",
"structure_string": "Al4 Si4 H36 C12 Cl8 O4\n1.0\n9.429650 0.000000 0.000000\n0.000000 7.074206 0.000000\n0.000000 3.970709 15.169393\nAl Si H C Cl O\n4 4 36 12 8 4\ndirect\n0.430498 0.966503 0.430140 Al\n0.069502 0.966503 0.930140 Al\n0.569502 0.033497 0.569860 Al\n0.930498 0.033497 0.069860 Al\n0.266333 0.809762 0.618297 Si\n0.766333 0.190238 0.881703 Si\n0.233667 0.809762 0.118297 Si\n0.733667 0.190238 0.381703 Si\n0.083864 0.571178 0.603855 H\n0.583864 0.428822 0.896145 H\n0.916136 0.428822 0.396145 H\n0.416136 0.571178 0.103855 H\n0.140788 0.703615 0.497943 H\n0.640788 0.296385 0.002057 H\n0.859212 0.296385 0.502057 H\n0.359212 0.703615 0.997943 H\n0.248280 0.511526 0.561412 H\n0.748280 0.488474 0.938588 H\n0.751720 0.488474 0.438588 H\n0.251720 0.511526 0.061412 H\n0.266094 0.615109 0.772945 H\n0.613811 0.900774 0.942023 H\n0.886189 0.900774 0.442023 H\n0.386189 0.099226 0.057977 H\n0.050684 0.958984 0.661719 H\n0.113811 0.099226 0.557977 H\n0.949316 0.041016 0.338281 H\n0.449316 0.958984 0.161719 H\n0.198569 0.117293 0.657325 H\n0.698569 0.882707 0.842675 H\n0.801431 0.882707 0.342675 H\n0.301431 0.117293 0.157325 H\n0.100919 0.797302 0.256976 H\n0.600919 0.202698 0.243024 H\n0.899081 0.202698 0.743024 H\n0.399081 0.797302 0.756976 H\n0.072199 0.581083 0.220214 H\n0.572199 0.418917 0.279786 H\n0.927801 0.418917 0.779786 H\n0.427801 0.581083 0.720214 H\n0.233906 0.615109 0.272945 H\n0.733906 0.384891 0.227055 H\n0.766094 0.384891 0.727055 H\n0.550684 0.041016 0.838281 H\n0.353282 0.016314 0.124159 C\n0.853282 0.983686 0.375841 C\n0.646718 0.983686 0.875841 C\n0.146718 0.016314 0.624159 C\n0.348294 0.689989 0.726845 C\n0.848294 0.310011 0.773155 C\n0.651706 0.310011 0.273155 C\n0.151706 0.689989 0.226845 C\n0.177800 0.632933 0.565013 C\n0.677800 0.367067 0.934987 C\n0.822200 0.367067 0.434987 C\n0.322200 0.632933 0.065013 C\n0.268979 0.152687 0.362225 Cl\n0.768979 0.847313 0.137775 Cl\n0.731021 0.847313 0.637775 Cl\n0.231021 0.152687 0.862225 Cl\n0.474634 0.722351 0.379643 Cl\n0.974634 0.277649 0.120357 Cl\n0.525366 0.277649 0.620357 Cl\n0.025366 0.722351 0.879643 Cl\n0.592822 0.090394 0.450260 O\n0.407178 0.909606 0.549740 O\n0.907178 0.090394 0.950260 O\n0.092822 0.909606 0.049740 O\n",
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"formula_full": "Al4 Si4 H36 C12 Cl8 O4",
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}
]
}