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{
"id": "mp-758000",
"created_at": "2022-09-04T14:40:22.781683Z",
"structure_string": "Li24 Fe24 P24 O96\n1.0\n5.062440 -8.768403 0.000000\n5.062440 8.768403 0.000000\n0.000000 0.000000 22.915874\nLi Fe P O\n24 24 24 96\ndirect\n0.002072 0.943323 0.418920 Li\n0.063592 0.563129 0.916442 Li\n0.061237 0.515981 0.256106 Li\n0.018864 0.477882 0.586998 Li\n0.459019 0.981136 0.920331 Li\n0.454744 0.938763 0.589440 Li\n0.056677 0.058749 0.085587 Li\n0.499537 0.936408 0.249775 Li\n0.058749 0.002072 0.252254 Li\n0.436871 0.500463 0.583108 Li\n0.484019 0.545256 0.922773 Li\n0.522118 0.540981 0.253664 Li\n0.477882 0.459019 0.753664 Li\n0.515981 0.454744 0.422773 Li\n0.563129 0.499537 0.083108 Li\n0.941251 0.997928 0.752254 Li\n0.500463 0.063592 0.749775 Li\n0.943323 0.941251 0.585587 Li\n0.545256 0.061237 0.089440 Li\n0.540981 0.018864 0.420331 Li\n0.981136 0.522118 0.086998 Li\n0.938763 0.484019 0.756106 Li\n0.936408 0.436871 0.416442 Li\n0.997928 0.056677 0.918920 Li\n0.143856 0.832695 0.679046 Fe\n0.187147 0.883434 0.009640 Fe\n0.173775 0.787013 0.376770 Fe\n0.116566 0.303713 0.676307 Fe\n0.331176 0.676151 0.818361 Fe\n0.323849 0.655024 0.485027 Fe\n0.344976 0.668824 0.151694 Fe\n0.167305 0.311161 0.345712 Fe\n0.212987 0.386762 0.043437 Fe\n0.613238 0.826225 0.710104 Fe\n0.303713 0.187147 0.842974 Fe\n0.311161 0.143856 0.512379 Fe\n0.688839 0.856144 0.012379 Fe\n0.696287 0.812853 0.342974 Fe\n0.386762 0.173775 0.210104 Fe\n0.787013 0.613238 0.543437 Fe\n0.832695 0.688839 0.845712 Fe\n0.655024 0.331176 0.651694 Fe\n0.676151 0.344976 0.985027 Fe\n0.668824 0.323849 0.318361 Fe\n0.883434 0.696287 0.176307 Fe\n0.826225 0.212987 0.876770 Fe\n0.812853 0.116566 0.509640 Fe\n0.856144 0.167305 0.179046 Fe\n0.172346 0.854895 0.813433 P\n0.129075 0.777604 0.508915 P\n0.217506 0.880520 0.146827 P\n0.119480 0.336986 0.813494 P\n0.327436 0.688606 0.009045 P\n0.145105 0.317451 0.480100 P\n0.311394 0.638831 0.675711 P\n0.361169 0.672564 0.342378 P\n0.222396 0.351470 0.175582 P\n0.648530 0.870925 0.842248 P\n0.336986 0.217506 0.980161 P\n0.317451 0.172346 0.646767 P\n0.682549 0.827654 0.146767 P\n0.663014 0.782494 0.480161 P\n0.351470 0.129075 0.342248 P\n0.777604 0.648530 0.675582 P\n0.638831 0.327436 0.842378 P\n0.688606 0.361169 0.175711 P\n0.854895 0.682549 0.980100 P\n0.672564 0.311394 0.509045 P\n0.880520 0.663014 0.313494 P\n0.782494 0.119480 0.646827 P\n0.870925 0.222396 0.008915 P\n0.827654 0.145105 0.313433 P\n0.017438 0.707175 0.799029 O\n0.132823 0.969657 0.843124 O\n0.012154 0.680875 0.557153 O\n0.128728 0.928821 0.496311 O\n0.176864 0.983362 0.185172 O\n0.070465 0.726272 0.133216 O\n0.079937 0.675911 0.452355 O\n0.261194 0.920583 0.755387 O\n0.286838 0.963877 0.088220 O\n0.158072 0.638538 0.677676 O\n0.211111 0.713167 0.973188 O\n0.274549 0.822605 0.855061 O\n0.212004 0.655739 0.316279 O\n0.290483 0.812671 0.527732 O\n0.036123 0.322960 0.754887 O\n0.338555 0.857093 0.179883 O\n0.142907 0.481463 0.846550 O\n0.016638 0.193502 0.851839 O\n0.079417 0.340611 0.422053 O\n0.030343 0.163166 0.509791 O\n0.255199 0.630317 0.070952 O\n0.071179 0.199907 0.162977 O\n0.177395 0.451944 0.521728 O\n0.187329 0.477812 0.194399 O\n0.375117 0.744801 0.404285 O\n0.286833 0.497944 0.639855 O\n0.369683 0.624883 0.737618 O\n0.344261 0.556265 0.982946 O\n0.443735 0.787996 0.649613 O\n0.480466 0.841928 0.011010 O\n0.361462 0.519534 0.344343 O\n0.163166 0.132823 0.676458 O\n0.193502 0.176864 0.018506 O\n0.273728 0.344193 0.799883 O\n0.324089 0.404026 0.119021 O\n0.502056 0.788889 0.306521 O\n0.199907 0.128728 0.329644 O\n0.292825 0.310262 0.465696 O\n0.319125 0.331279 0.223820 O\n0.522188 0.709517 0.861065 O\n0.595974 0.920063 0.785688 O\n0.548056 0.725451 0.188394 O\n0.322960 0.286838 0.921554 O\n0.668721 0.987846 0.890486 O\n0.518537 0.661445 0.513216 O\n0.340611 0.261194 0.588720 O\n0.655807 0.929535 0.466549 O\n0.689738 0.982562 0.132362 O\n0.310262 0.017438 0.632362 O\n0.344193 0.070465 0.966549 O\n0.659389 0.738806 0.088720 O\n0.481463 0.338555 0.013216 O\n0.331279 0.012154 0.390486 O\n0.677040 0.713162 0.421554 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O\n0.713162 0.036123 0.588220 O\n0.738806 0.079417 0.255387 O\n0.920063 0.324089 0.952355 O\n0.929535 0.273728 0.633216 O\n0.823136 0.016638 0.685172 O\n0.871272 0.071179 0.996311 O\n0.987846 0.319125 0.057153 O\n0.867177 0.030343 0.343124 O\n0.982562 0.292825 0.299029 O\n",
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"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.0903179344586396,
"density_atomic": 0.08257764046932782,
"volume": 2034.4490233091728,
"volume_molar": 7.292701421078785,
"formula_full": "Li24 Fe24 P24 O96",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -1241.36846339,
"energy_per_atom": -7.389097996369047,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:55.703000Z",
"spacegroup": 170
},
{
"id": "mp-1202845",
"created_at": "2022-09-04T14:44:19.427902Z",
"structure_string": "Li2 Cu4 Si24 H162 C54\n1.0\n13.426684 0.013022 -2.223217\n-7.050273 12.312972 -1.491326\n0.040534 0.028118 17.856649\nLi Cu Si H C\n2 4 24 162 54\ndirect\n0.887154 0.050961 0.238079 Li\n0.112846 0.949039 0.761921 Li\n0.690758 0.997155 0.264969 Cu\n0.309242 0.002845 0.735031 Cu\n0.804373 0.182565 0.244758 Cu\n0.195627 0.817435 0.755242 Cu\n0.630643 0.780271 0.370514 Si\n0.369357 0.219729 0.629486 Si\n0.598804 0.709369 0.150837 Si\n0.401196 0.290631 0.849163 Si\n0.875931 0.807313 0.295253 Si\n0.124069 0.192687 0.704747 Si\n0.124011 0.305470 0.332829 Si\n0.875989 0.694530 0.667171 Si\n0.049167 0.462806 0.197364 Si\n0.950833 0.537194 0.802636 Si\n0.007814 0.191047 0.112211 Si\n0.992186 0.808953 0.887789 Si\n0.424321 0.013915 0.287998 Si\n0.575679 0.986085 0.712002 Si\n0.564460 0.177241 0.148292 Si\n0.435540 0.822759 0.851708 Si\n0.696653 0.270923 0.377432 Si\n0.303347 0.729077 0.622568 Si\n0.718821 0.843097 0.266516 Si\n0.281179 0.156903 0.733484 Si\n0.986046 0.283510 0.222204 Si\n0.013954 0.716490 0.777796 Si\n0.612448 0.122685 0.266286 Si\n0.387552 0.877315 0.733714 Si\n0.597866 0.648211 0.455128 H\n0.402134 0.351789 0.544872 H\n0.586022 0.585582 0.360298 H\n0.413978 0.414418 0.639702 H\n0.723642 0.674621 0.423176 H\n0.276358 0.325379 0.576824 H\n0.664957 0.865143 0.508157 H\n0.335043 0.134857 0.491843 H\n0.793806 0.927136 0.475829 H\n0.206195 0.072864 0.524171 H\n0.686076 0.962048 0.448224 H\n0.313924 0.037952 0.551776 H\n0.436205 0.715134 0.394010 H\n0.563795 0.284866 0.605990 H\n0.457497 0.799246 0.324594 H\n0.542503 0.200754 0.675406 H\n0.425883 0.663233 0.296327 H\n0.574117 0.336767 0.703673 H\n0.436849 0.683969 0.047898 H\n0.563151 0.316031 0.952102 H\n0.428982 0.737669 0.139749 H\n0.571018 0.262331 0.860251 H\n0.528529 0.824471 0.090931 H\n0.471471 0.175529 0.909069 H\n0.463214 0.512183 0.109243 H\n0.536786 0.487817 0.890757 H\n0.572984 0.535163 0.189790 H\n0.427016 0.464837 0.810210 H\n0.459191 0.558097 0.204355 H\n0.540809 0.441903 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H\n0.249579 0.757562 0.892648 H\n0.657270 0.100796 0.071189 H\n0.342730 0.899204 0.928811 H\n0.408961 0.102108 0.029765 H\n0.591039 0.897892 0.970235 H\n0.393048 0.995694 0.078642 H\n0.606952 0.004306 0.921358 H\n0.348144 0.088331 0.111555 H\n0.651856 0.911669 0.888445 H\n0.566121 0.339616 0.109773 H\n0.433879 0.660384 0.890227 H\n0.507483 0.313864 0.192109 H\n0.492517 0.686136 0.807891 H\n0.658567 0.378231 0.203392 H\n0.341433 0.621769 0.796608 H\n0.797415 0.297898 0.513550 H\n0.202585 0.702102 0.486450 H\n0.686948 0.160366 0.480047 H\n0.313052 0.839634 0.519953 H\n0.818247 0.206613 0.450924 H\n0.181753 0.793387 0.549076 H\n0.649362 0.389483 0.456244 H\n0.350637 0.610517 0.543756 H\n0.555123 0.340011 0.362750 H\n0.444877 0.659989 0.637250 H\n0.530338 0.255614 0.432361 H\n0.469662 0.744386 0.567639 H\n0.861034 0.458151 0.417505 H\n0.138966 0.541849 0.582495 H\n0.886432 0.380878 0.345802 H\n0.113568 0.619122 0.654198 H\n0.793693 0.433285 0.317968 H\n0.206307 0.566715 0.682032 H\n0.636173 0.660850 0.404647 C\n0.363827 0.339150 0.595353 C\n0.700679 0.894561 0.458886 C\n0.299321 0.105439 0.541114 C\n0.472742 0.735488 0.343471 C\n0.527258 0.264512 0.656529 C\n0.487873 0.742339 0.102992 C\n0.512127 0.257661 0.897008 C\n0.516626 0.565577 0.165834 C\n0.483374 0.434423 0.834166 C\n0.680366 0.703996 0.075382 C\n0.319634 0.296004 0.924618 C\n0.961783 0.865435 0.399598 C\n0.038217 0.134565 0.600402 C\n0.982962 0.856105 0.232297 C\n0.017038 0.143895 0.767703 C\n0.823083 0.656142 0.278455 C\n0.176917 0.343858 0.721545 C\n0.111161 0.374786 0.423930 C\n0.888839 0.625214 0.576070 C\n0.280422 0.380796 0.330231 C\n0.719578 0.619204 0.669769 C\n0.092113 0.165411 0.349187 C\n0.907887 0.834589 0.650813 C\n0.102776 0.568639 0.289557 C\n0.897224 0.431361 0.710443 C\n0.173160 0.507262 0.148550 C\n0.826840 0.492738 0.851450 C\n0.934592 0.475738 0.131585 C\n0.065408 0.524262 0.868415 C\n0.950540 0.215954 0.017018 C\n0.049460 0.784046 0.982982 C\n0.158763 0.219210 0.114121 C\n0.841237 0.780790 0.885879 C\n0.919254 0.037978 0.103677 C\n0.080746 0.962022 0.896323 C\n0.332208 0.880269 0.216312 C\n0.667792 0.119731 0.783688 C\n0.432786 0.985291 0.389051 C\n0.567214 0.014709 0.610949 C\n0.337521 0.086780 0.280258 C\n0.662479 0.913219 0.719742 C\n0.660665 0.179574 0.082330 C\n0.339335 0.820426 0.917670 C\n0.413887 0.080835 0.087240 C\n0.586113 0.919165 0.912760 C\n0.575695 0.315365 0.165792 C\n0.424305 0.684635 0.834208 C\n0.754911 0.229344 0.463412 C\n0.245089 0.770656 0.536588 C\n0.596978 0.316972 0.409361 C\n0.403022 0.683028 0.590639 C\n0.821128 0.397517 0.362720 C\n0.178872 0.602483 0.637280 C\n",
"nsites": 246,
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"elements": [
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"Cu",
"Si",
"H",
"C"
],
"chemical_system": "C-Cu-H-Li-Si",
"density": 0.9853511207752278,
"density_atomic": 0.08322462990888559,
"volume": 2955.8557396929377,
"volume_molar": 7.236007858001948,
"formula_full": "Li2 Cu4 Si24 H162 C54",
"formula_reduced": "LiCu2Si12(H3C)27",
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"updated_at": "2021-11-28T01:36:42.941000Z",
"spacegroup": 2
},
{
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{
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{
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0.253540 Ca\n0.273359 0.625436 0.754426 Ca\n0.766344 0.124799 0.252948 Ca\n0.772270 0.125052 0.756062 Ca\n0.772648 0.625117 0.254410 Ca\n0.772539 0.624948 0.754811 Ca\n0.996974 0.997034 0.249543 Ti\n0.250472 0.997778 0.997690 Ti\n0.249168 0.250296 0.996603 Ti\n0.995898 0.252267 0.249896 Ti\n0.000055 0.999403 0.750604 Mn\n0.999443 0.502008 0.250855 Mn\n0.999643 0.500376 0.749733 Mn\n0.501184 0.998412 0.251569 Mn\n0.501739 0.000141 0.749827 Mn\n0.502025 0.502183 0.250897 Mn\n0.500485 0.500993 0.747940 Mn\n0.252228 0.998679 0.501725 Mn\n0.249408 0.502474 0.997021 Mn\n0.250125 0.501133 0.502327 Mn\n0.748413 0.998626 0.999483 Mn\n0.748105 0.999302 0.501257 Mn\n0.751939 0.501338 0.000865 Mn\n0.749916 0.500563 0.500448 Mn\n0.251647 0.250370 0.503395 Mn\n0.250243 0.748825 0.998390 Mn\n0.250577 0.749835 0.500377 Mn\n0.749946 0.250128 0.000011 Mn\n0.748043 0.250260 0.501518 Mn\n0.750289 0.750029 0.000129 Mn\n0.749827 0.749780 0.500110 Mn\n0.999845 0.250338 0.750493 Mn\n0.000432 0.748592 0.250676 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O\n0.759559 0.874028 0.461369 O\n0.759526 0.874540 0.959787 O\n",
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"elements": [
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"density": 4.424887277266685,
"density_atomic": 0.08998019036918718,
"volume": 1778.169165274298,
"volume_molar": 6.692740630233454,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O96",
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"energy": -1244.23106492,
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"updated_at": "2021-11-28T01:36:05.420000Z",
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},
{
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"created_at": "2022-09-04T14:48:22.943274Z",
"structure_string": "Ca32 Ti4 Mn28 O96\n1.0\n10.836445 0.000000 -0.002025\n0.000000 15.178315 0.000000\n-0.002001 0.000000 10.691971\nCa Ti Mn O\n32 4 28 96\ndirect\n0.022341 0.125000 0.496865 Ca\n0.019687 0.125000 0.994671 Ca\n0.022438 0.625000 0.495705 Ca\n0.022643 0.625000 0.996245 Ca\n0.523057 0.125000 0.495642 Ca\n0.523668 0.125000 0.995529 Ca\n0.522553 0.625000 0.495612 Ca\n0.522488 0.625000 0.995577 Ca\n0.478812 0.376002 0.004209 Ca\n0.477758 0.374829 0.504997 Ca\n0.478812 0.873998 0.004209 Ca\n0.477758 0.875171 0.504997 Ca\n0.977044 0.375603 0.003695 Ca\n0.977339 0.375492 0.504947 Ca\n0.977044 0.874397 0.003695 Ca\n0.977339 0.874508 0.504947 Ca\n0.228745 0.376428 0.246140 Ca\n0.227665 0.375356 0.744914 Ca\n0.228745 0.873572 0.246140 Ca\n0.227665 0.874644 0.744915 Ca\n0.727044 0.375118 0.245723 Ca\n0.727433 0.374815 0.745341 Ca\n0.727044 0.874882 0.245723 Ca\n0.727433 0.875185 0.745342 Ca\n0.273839 0.125000 0.255529 Ca\n0.272645 0.125000 0.752670 Ca\n0.272272 0.625000 0.253809 Ca\n0.272541 0.625000 0.754319 Ca\n0.769442 0.125000 0.254332 Ca\n0.772440 0.125000 0.755058 Ca\n0.772816 0.625000 0.254352 Ca\n0.772439 0.625000 0.754417 Ca\n0.998986 0.999187 0.249941 Ti\n0.250046 0.999360 0.999730 Ti\n0.250046 0.250640 0.999730 Ti\n0.998986 0.250813 0.249941 Ti\n0.000260 0.000348 0.749068 Mn\n0.000489 0.500727 0.250690 Mn\n0.999847 0.499873 0.749972 Mn\n0.500064 0.999630 0.251175 Mn\n0.501330 0.000427 0.749926 Mn\n0.499805 0.500150 0.250055 Mn\n0.500326 0.499932 0.749922 Mn\n0.251205 0.000231 0.500122 Mn\n0.250209 0.500740 0.999023 Mn\n0.250271 0.499943 0.500164 Mn\n0.748919 0.999452 0.000210 Mn\n0.749996 0.000289 0.501249 Mn\n0.750122 0.500091 0.000275 Mn\n0.749896 0.499876 0.499989 Mn\n0.251205 0.249769 0.500122 Mn\n0.250209 0.749260 0.999023 Mn\n0.250271 0.750057 0.500164 Mn\n0.748919 0.250548 0.000210 Mn\n0.749996 0.249711 0.501249 Mn\n0.750122 0.749909 0.000275 Mn\n0.749896 0.750124 0.499989 Mn\n0.000260 0.249652 0.749068 Mn\n0.000489 0.749273 0.250690 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"formula_full": "Ca32 Ti4 Mn28 O96",
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"updated_at": "2021-11-28T01:38:49.682000Z",
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{
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0.401088 O\n0.301349 0.266994 0.396549 O\n0.732642 0.697396 0.898467 O\n0.301349 0.034354 0.896549 O\n0.964373 0.262477 0.901088 O\n0.055282 0.758341 0.652295 O\n0.243150 0.299268 0.648601 O\n0.703048 0.945135 0.652789 O\n0.055282 0.296941 0.152295 O\n0.703048 0.757912 0.152789 O\n0.243150 0.943882 0.148601 O\n0.944718 0.241659 0.347705 O\n0.756850 0.700732 0.351399 O\n0.296952 0.054865 0.347211 O\n0.944718 0.703059 0.847705 O\n0.296952 0.242088 0.847211 O\n0.756850 0.056118 0.851399 O\n0.303821 0.812212 0.674962 O\n0.179091 0.485589 0.674349 O\n0.505242 0.697601 0.676027 O\n0.303821 0.491609 0.174962 O\n0.505242 0.807642 0.176027 O\n0.179091 0.693502 0.174349 O\n0.696179 0.187788 0.325038 O\n0.820909 0.514411 0.325651 O\n0.494758 0.302399 0.323973 O\n0.696179 0.508391 0.825038 O\n0.494758 0.192358 0.823973 O\n0.820909 0.306498 0.825651 O\n0.197341 0.711136 0.575947 O\n0.286606 0.488993 0.574184 O\n0.520517 0.805861 0.575812 O\n0.197341 0.486206 0.075947 O\n0.520517 0.714656 0.075812 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F\n0.841878 0.453692 0.521070 F\n0.550348 0.388050 0.518674 F\n0.613992 0.442957 0.014996 F\n0.550348 0.162297 0.018674 F\n0.841878 0.388186 0.021070 F\n",
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"nelements": 6,
"elements": [
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],
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"density": 2.9014319252111354,
"density_atomic": 0.08381011437655769,
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"volume_molar": 7.1854582287557855,
"formula_full": "Na28 Mn20 P12 H24 O60 F52",
"formula_reduced": "Na7Mn5P3H6O15F13",
"formula_anonymous": "A3B5C6D7E13F15",
"energy": -1247.02097007,
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"band_gap": 1.2927000000000002,
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"updated_at": "2021-11-28T01:38:21.279000Z",
"spacegroup": 15
},
{
"id": "mp-1196572",
"created_at": "2022-09-04T14:47:13.696786Z",
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"formula_full": "K4 Y4 H56 C48 O72",
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}
]
}