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{
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{
"id": "mp-1217216",
"created_at": "2022-09-04T14:47:19.201603Z",
"structure_string": "Zn28 Cd8 P24 O96\n1.0\n0.000265 -0.006473 5.997591\n27.274817 -0.138885 1.821019\n-0.058519 11.595259 -0.012248\nZn Cd P O\n28 8 24 96\ndirect\n0.495859 0.124162 0.303193 Zn\n0.166125 0.457294 0.302376 Zn\n0.833208 0.790924 0.302171 Zn\n0.668361 0.209259 0.805681 Zn\n0.334354 0.542970 0.805894 Zn\n0.004304 0.876021 0.803679 Zn\n0.168340 0.209762 0.697304 Zn\n0.834753 0.543463 0.697466 Zn\n0.501138 0.876996 0.696419 Zn\n0.997324 0.122551 0.196063 Zn\n0.669473 0.456459 0.193475 Zn\n0.336550 0.790295 0.192999 Zn\n0.591865 0.227992 0.448212 Zn\n0.258728 0.562062 0.446749 Zn\n0.925901 0.896133 0.448656 Zn\n0.573644 0.103811 0.949692 Zn\n0.241010 0.436874 0.949021 Zn\n0.907417 0.770275 0.948814 Zn\n0.074643 0.099999 0.553065 Zn\n0.740769 0.435648 0.547886 Zn\n0.407949 0.768902 0.547720 Zn\n0.092488 0.231415 0.058509 Zn\n0.758119 0.565226 0.058511 Zn\n0.424860 0.900946 0.052589 Zn\n0.547402 0.312629 0.116994 Zn\n0.213896 0.646007 0.117062 Zn\n0.878384 0.979392 0.117165 Zn\n0.624275 0.019492 0.617458 Zn\n0.326872 0.351094 0.621983 Cd\n0.993543 0.684450 0.621970 Cd\n0.151232 0.018543 0.880045 Cd\n0.823954 0.351715 0.880131 Cd\n0.490335 0.685263 0.880257 Cd\n0.009698 0.314797 0.376891 Cd\n0.676361 0.648439 0.376849 Cd\n0.348240 0.981476 0.379132 Cd\n0.859501 0.035195 0.362700 P\n0.525427 0.369173 0.356621 P\n0.192066 0.702686 0.356248 P\n0.301740 0.297009 0.870796 P\n0.968111 0.630690 0.870962 P\n0.639928 0.965065 0.862872 P\n0.804486 0.296438 0.635735 P\n0.471189 0.629922 0.635758 P\n0.138379 0.964958 0.636172 P\n0.361375 0.035201 0.135981 P\n0.030642 0.368388 0.135602 P\n0.697290 0.701878 0.135573 P\n0.604085 0.203204 0.092746 P\n0.269717 0.536843 0.092251 P\n0.936567 0.870750 0.090573 P\n0.562748 0.129585 0.591662 P\n0.227779 0.464399 0.590092 P\n0.895040 0.797613 0.589262 P\n0.061578 0.131629 0.910435 P\n0.728314 0.465187 0.909748 P\n0.394696 0.798898 0.909862 P\n0.104359 0.201415 0.410939 P\n0.771168 0.535307 0.409569 P\n0.437755 0.868759 0.409623 P\n0.576968 0.152216 0.467467 O\n0.245181 0.486392 0.465371 O\n0.912205 0.819862 0.464850 O\n0.588471 0.180935 0.967070 O\n0.254651 0.514358 0.966650 O\n0.922406 0.847519 0.966048 O\n0.086952 0.179011 0.535379 O\n0.752777 0.513213 0.534336 O\n0.419407 0.846481 0.534267 O\n0.079464 0.153947 0.036168 O\n0.745950 0.487460 0.035641 O\n0.412318 0.821605 0.035244 O\n0.659099 0.026615 0.443161 O\n0.315470 0.360997 0.428953 O\n0.982267 0.694500 0.428660 O\n0.510323 0.304904 0.946729 O\n0.176728 0.638513 0.946845 O\n0.841134 0.973765 0.943281 O\n0.021150 0.304489 0.568474 O\n0.687958 0.637885 0.568503 O\n0.359850 0.973992 0.571306 O\n0.138851 0.026052 0.071536 O\n0.808061 0.359877 0.070355 O\n0.474634 0.693383 0.070439 O\n0.282146 0.239631 0.405440 O\n0.948810 0.573457 0.404319 O\n0.615592 0.906871 0.405048 O\n0.883093 0.093565 0.904547 O\n0.550781 0.426813 0.903592 O\n0.217525 0.760417 0.903864 O\n0.386634 0.090591 0.596604 O\n0.050348 0.425997 0.594813 O\n0.717512 0.759194 0.594045 O\n0.780415 0.242150 0.099997 O\n0.446151 0.575768 0.099371 O\n0.113288 0.909806 0.096353 O\n0.384637 0.231935 0.129006 O\n0.050536 0.565744 0.128151 O\n0.717027 0.900402 0.124246 O\n0.783494 0.100875 0.625633 O\n0.451076 0.436457 0.624784 O\n0.118175 0.769553 0.624051 O\n0.282785 0.103150 0.874121 O\n0.950081 0.437055 0.873409 O\n0.616339 0.770724 0.873414 O\n0.882450 0.229616 0.374711 O\n0.549405 0.563392 0.373163 O\n0.216515 0.897008 0.373558 O\n0.663971 0.159917 0.176294 O\n0.329421 0.493810 0.176023 O\n0.994610 0.828384 0.176489 O\n0.502644 0.172649 0.677992 O\n0.168538 0.507484 0.676282 O\n0.836223 0.840525 0.675575 O\n0.003350 0.174354 0.825017 O\n0.669141 0.507975 0.824943 O\n0.335371 0.841631 0.824634 O\n0.163384 0.158668 0.324079 O\n0.830704 0.492117 0.323878 O\n0.497329 0.825649 0.323657 O\n0.788785 0.080689 0.285870 O\n0.463238 0.414720 0.279085 O\n0.130383 0.748294 0.278580 O\n0.374839 0.254158 0.784099 O\n0.041118 0.587862 0.784317 O\n0.710895 0.919309 0.785159 O\n0.869143 0.253465 0.720826 O\n0.535719 0.586969 0.720891 O\n0.204287 0.921048 0.719260 O\n0.294702 0.079300 0.220207 O\n0.964760 0.412199 0.220888 O\n0.631739 0.745745 0.220817 O\n0.069230 0.046692 0.434986 O\n0.727046 0.380162 0.435879 O\n0.393850 0.713537 0.435524 O\n0.097993 0.282822 0.941808 O\n0.764071 0.616497 0.941704 O\n0.430815 0.953683 0.934793 O\n0.608170 0.282870 0.557098 O\n0.274954 0.616390 0.557031 O\n0.947296 0.950976 0.555593 O\n0.550597 0.049447 0.055668 O\n0.220146 0.382772 0.055672 O\n0.886765 0.716237 0.055564 O\n0.604442 0.323907 0.281940 O\n0.270821 0.657324 0.281841 O\n0.928058 0.990281 0.285009 O\n0.571884 0.009644 0.785819 O\n0.220396 0.343623 0.803693 O\n0.886961 0.677312 0.803840 O\n0.047113 0.011385 0.701879 O\n0.712744 0.343262 0.701706 O\n0.379503 0.676723 0.701774 O\n0.120715 0.321943 0.199324 O\n0.787261 0.655409 0.199203 O\n0.452469 0.989113 0.200954 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Zn",
"Cd",
"P",
"O"
],
"chemical_system": "Cd-O-P-Zn",
"density": 4.38616560011278,
"density_atomic": 0.0822466527591464,
"volume": 1896.733724311373,
"volume_molar": 7.322049661565463,
"formula_full": "Zn28 Cd8 P24 O96",
"formula_reduced": "Zn7Cd2(PO4)6",
"formula_anonymous": "A2B6C7D24",
"energy": -1009.74725987,
"energy_per_atom": -6.472738845320513,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -943.79525987,
"band_gap": 3.0194,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.055000Z",
"spacegroup": 1
},
{
"id": "mp-1179593",
"created_at": "2022-09-04T14:40:27.180237Z",
"structure_string": "Sr12 S24 O120\n1.0\n-6.526876 -11.304880 -0.000000\n-6.526876 11.304880 0.000000\n-0.000000 -0.000000 -18.324464\nSr S O\n12 24 120\ndirect\n0.001052 0.997849 0.666229 Sr\n0.002152 0.003203 0.332895 Sr\n0.996797 0.998948 0.999562 Sr\n0.002728 0.500637 0.664229 Sr\n0.499363 0.502091 0.330895 Sr\n0.497909 0.997272 0.997562 Sr\n0.997483 0.497261 0.997597 Sr\n0.502739 0.500223 0.664263 Sr\n0.499777 0.002517 0.330930 Sr\n0.998876 0.501639 0.328641 Sr\n0.498361 0.497237 0.995307 Sr\n0.502763 0.001124 0.661974 Sr\n0.308516 0.459268 0.161997 S\n0.540732 0.849248 0.828663 S\n0.150752 0.691484 0.495330 S\n0.189663 0.538388 0.162426 S\n0.461612 0.651275 0.829092 S\n0.348725 0.810337 0.495759 S\n0.848041 0.040887 0.167413 S\n0.959113 0.807154 0.834079 S\n0.192846 0.151959 0.500746 S\n0.650167 0.961585 0.165951 S\n0.038415 0.688582 0.832617 S\n0.311418 0.349833 0.499284 S\n0.462962 0.148738 0.829225 S\n0.851262 0.314224 0.495891 S\n0.685776 0.537038 0.162558 S\n0.540082 0.346389 0.828709 S\n0.653611 0.193693 0.495375 S\n0.806307 0.459918 0.162042 S\n0.036999 0.187377 0.832545 S\n0.812623 0.849622 0.499211 S\n0.150378 0.963001 0.165878 S\n0.959848 0.307945 0.832029 S\n0.692055 0.651903 0.498695 S\n0.348097 0.040152 0.165362 S\n0.381391 0.508470 0.228446 O\n0.491530 0.872920 0.895112 O\n0.127080 0.618609 0.561779 O\n0.379178 0.509665 0.094751 O\n0.490335 0.869514 0.761417 O\n0.130486 0.620822 0.428084 O\n0.234213 0.331740 0.161903 O\n0.668260 0.902472 0.828569 O\n0.097528 0.765787 0.495236 O\n0.114976 0.484829 0.096988 O\n0.515171 0.630147 0.763654 O\n0.369853 0.885024 0.430321 O\n0.120990 0.492714 0.230731 O\n0.507286 0.628276 0.897397 O\n0.371724 0.879010 0.564064 O\n0.262647 0.666008 0.159487 O\n0.333992 0.596639 0.826153 O\n0.403361 0.737353 0.492820 O\n0.872129 0.991214 0.101339 O\n0.008786 0.880915 0.768005 O\n0.119085 0.127871 0.434672 O\n0.868307 0.990753 0.234778 O\n0.009247 0.877554 0.901444 O\n0.122446 0.131693 0.568111 O\n0.901524 0.168375 0.167344 O\n0.831625 0.733149 0.834010 O\n0.266851 0.098476 0.500677 O\n0.628883 0.015932 0.230861 O\n0.984068 0.612951 0.897528 O\n0.387049 0.371117 0.564195 O\n0.627226 0.006189 0.097232 O\n0.993811 0.621036 0.763898 O\n0.378964 0.372774 0.430565 O\n0.595780 0.833990 0.169358 O\n0.166010 0.761790 0.836024 O\n0.238210 0.404220 0.502691 O\n0.508475 0.126547 0.897836 O\n0.873453 0.381928 0.564502 O\n0.618072 0.491524 0.231169 O\n0.517755 0.128872 0.763957 O\n0.871128 0.388883 0.430623 O\n0.611117 0.482245 0.097290 O\n0.335354 0.093270 0.825968 O\n0.906730 0.242084 0.492634 O\n0.757916 0.664646 0.159301 O\n0.488807 0.366007 0.761607 O\n0.633993 0.122801 0.428273 O\n0.877199 0.511193 0.094940 O\n0.490371 0.369475 0.895213 O\n0.630525 0.120896 0.561879 O\n0.879104 0.509629 0.228546 O\n0.667686 0.401428 0.828308 O\n0.598572 0.266258 0.494974 O\n0.733742 0.332314 0.161641 O\n0.990821 0.118646 0.764322 O\n0.881354 0.872175 0.430988 O\n0.127825 0.009179 0.097655 O\n0.982666 0.113471 0.898203 O\n0.886529 0.869195 0.564869 O\n0.130805 0.017334 0.231536 O\n0.164652 0.259188 0.835479 O\n0.740812 0.905464 0.502145 O\n0.094536 0.835348 0.168812 O\n0.011431 0.379338 0.898877 O\n0.620662 0.632093 0.565543 O\n0.367907 0.988569 0.232210 O\n0.008720 0.379958 0.765196 O\n0.620042 0.628761 0.431862 O\n0.371239 0.991280 0.098529 O\n0.832243 0.234944 0.832773 O\n0.765056 0.597298 0.499439 O\n0.402701 0.167757 0.166106 O\n0.865538 0.224618 0.315373 O\n0.775382 0.640920 0.982039 O\n0.359080 0.134462 0.648706 O\n0.277155 0.635786 0.683257 O\n0.364214 0.641368 0.349923 O\n0.358632 0.722845 0.016590 O\n0.277316 0.134376 0.682538 O\n0.865624 0.142940 0.349204 O\n0.857060 0.722684 0.015871 O\n0.141393 0.364765 0.644577 O\n0.635235 0.776628 0.311243 O\n0.223372 0.858607 0.977910 O\n0.874361 0.652280 0.349290 O\n0.347720 0.222082 0.015956 O\n0.777918 0.125639 0.682623 O\n0.876491 0.727795 0.307756 O\n0.272205 0.148696 0.974422 O\n0.851304 0.123509 0.641089 O\n0.719605 0.349851 0.978623 O\n0.650149 0.369755 0.645289 O\n0.630245 0.280395 0.311956 O\n0.149656 0.778633 0.017039 O\n0.221367 0.371024 0.683705 O\n0.628976 0.850344 0.350372 O\n0.219979 0.357066 0.977657 O\n0.642934 0.862913 0.644323 O\n0.137087 0.780021 0.310990 O\n0.634180 0.359066 0.351354 O\n0.640934 0.275114 0.018020 O\n0.724886 0.365820 0.684687 O\n0.137501 0.858351 0.349007 O\n0.141649 0.279150 0.015673 O\n0.720850 0.862499 0.682340 O\n0.365576 0.224713 0.310188 O\n0.775287 0.140863 0.976854 O\n0.859137 0.634424 0.643521 O\n0.647776 0.770439 0.018990 O\n0.229561 0.877338 0.685656 O\n0.122662 0.352224 0.352323 O\n0.724551 0.850216 0.981853 O\n0.149784 0.874335 0.648519 O\n0.125665 0.275449 0.315186 O\n0.351022 0.629826 0.644093 O\n0.370174 0.721196 0.310759 O\n0.278804 0.648978 0.977426 O\n0.780581 0.629574 0.683423 O\n0.370426 0.151007 0.350089 O\n0.848993 0.219419 0.016756 O\n",
"nsites": 156,
"nelements": 3,
"elements": [
"Sr",
"S",
"O"
],
"chemical_system": "O-S-Sr",
"density": 2.297184369721195,
"density_atomic": 0.05768886624983235,
"volume": 2704.1613077368,
"volume_molar": 10.439000021113262,
"formula_full": "Sr12 S24 O120",
"formula_reduced": "Sr(SO5)2",
"formula_anonymous": "AB2C10",
"energy": -912.5816424300002,
"energy_per_atom": -5.849882323269232,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -893.26164243,
"band_gap": 1.016,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0220128,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.384000Z",
"spacegroup": 145
},
{
"id": "mp-605665",
"created_at": "2022-09-04T14:43:57.615254Z",
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"elements": [
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"updated_at": "2021-11-28T01:36:08.107000Z",
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},
{
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{
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"elements": [
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{
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"structure_string": "Cd36 P24 O96\n1.0\n10.524953 0.000000 0.000000\n0.000000 9.341341 0.000000\n0.000000 5.679758 21.763420\nCd P O\n36 24 96\ndirect\n0.709968 0.880716 0.364755 Cd\n0.294933 0.801550 0.295223 Cd\n0.393972 0.518947 0.584351 Cd\n0.788053 0.509496 0.543316 Cd\n0.205067 0.801550 0.795223 Cd\n0.595663 0.879822 0.560398 Cd\n0.103904 0.787895 0.607232 Cd\n0.211947 0.490504 0.456684 Cd\n0.895878 0.143767 0.577207 Cd\n0.711947 0.509496 0.043316 Cd\n0.290032 0.119284 0.635245 Cd\n0.705067 0.198450 0.704777 Cd\n0.896657 0.802008 0.247470 Cd\n0.603904 0.212105 0.892768 Cd\n0.790032 0.880716 0.864755 Cd\n0.396657 0.197992 0.252530 Cd\n0.103343 0.197992 0.752530 Cd\n0.589976 0.570492 0.217774 Cd\n0.209968 0.119284 0.135245 Cd\n0.288053 0.490504 0.956684 Cd\n0.104122 0.856233 0.422793 Cd\n0.794933 0.198450 0.204777 Cd\n0.089976 0.429508 0.282226 Cd\n0.410024 0.429508 0.782226 Cd\n0.604122 0.143767 0.077207 Cd\n0.395878 0.856233 0.922793 Cd\n0.606028 0.481053 0.415649 Cd\n0.095663 0.120178 0.939602 Cd\n0.603343 0.802008 0.747470 Cd\n0.904337 0.879822 0.060398 Cd\n0.404337 0.120178 0.439602 Cd\n0.893972 0.481053 0.915649 Cd\n0.896096 0.212105 0.392768 Cd\n0.396096 0.787895 0.107232 Cd\n0.910024 0.570492 0.717774 Cd\n0.106028 0.518947 0.084351 Cd\n0.141518 0.470515 0.831156 P\n0.364631 0.781395 0.671060 P\n0.641518 0.529485 0.668844 P\n0.436140 0.758898 0.439873 P\n0.358482 0.470515 0.331156 P\n0.572500 0.928001 0.220391 P\n0.579530 0.571539 0.894663 P\n0.063860 0.758898 0.939873 P\n0.854482 0.872886 0.499162 P\n0.145518 0.127114 0.500838 P\n0.645518 0.872886 0.999162 P\n0.079530 0.428461 0.605337 P\n0.420470 0.428461 0.105337 P\n0.920470 0.571539 0.394663 P\n0.072500 0.071999 0.279609 P\n0.635369 0.218605 0.328940 P\n0.864631 0.218605 0.828940 P\n0.135369 0.781395 0.171060 P\n0.427500 0.071999 0.779609 P\n0.563860 0.241102 0.560127 P\n0.354482 0.127114 0.000838 P\n0.858482 0.529485 0.168844 P\n0.936140 0.241102 0.060127 P\n0.927500 0.928001 0.720391 P\n0.304798 0.693340 0.627786 O\n0.465041 0.622752 0.928597 O\n0.254374 0.875077 0.689222 O\n0.044879 0.958698 0.757853 O\n0.745626 0.124923 0.310778 O\n0.182778 0.140279 0.235697 O\n0.140866 0.040830 0.570664 O\n0.700249 0.632080 0.706783 O\n0.817831 0.497029 0.442227 O\n0.917761 0.322353 0.768877 O\n0.534959 0.377248 0.071403 O\n0.299751 0.367920 0.293217 O\n0.173604 0.825604 0.895605 O\n0.455121 0.958698 0.257853 O\n0.417761 0.677647 0.731123 O\n0.317222 0.140279 0.735697 O\n0.009403 0.182375 0.481902 O\n0.244549 0.252878 0.494196 O\n0.035494 0.545244 0.639519 O\n0.861762 0.709677 0.349238 O\n0.359134 0.040830 0.070664 O\n0.682169 0.497029 0.942227 O\n0.030816 0.892489 0.139593 O\n0.969184 0.107511 0.860407 O\n0.640866 0.959170 0.929336 O\n0.509403 0.817625 0.018098 O\n0.138238 0.290323 0.650762 O\n0.949879 0.411094 0.206450 O\n0.530816 0.107511 0.360407 O\n0.541063 0.821188 0.179126 O\n0.923697 0.623857 0.109579 O\n0.199658 0.028708 0.459455 O\n0.958937 0.821188 0.679126 O\n0.050121 0.588906 0.793550 O\n0.423697 0.376143 0.390421 O\n0.576303 0.623857 0.609579 O\n0.300342 0.028708 0.959455 O\n0.582239 0.322353 0.268877 O\n0.673604 0.174396 0.604395 O\n0.464506 0.545244 0.139519 O\n0.613856 0.082290 0.179474 O\n0.889918 0.392473 0.018615 O\n0.610082 0.392473 0.518615 O\n0.800342 0.971292 0.540545 O\n0.638238 0.709677 0.849238 O\n0.182169 0.502971 0.557773 O\n0.974225 0.130375 0.022041 O\n0.965041 0.377248 0.571403 O\n0.389918 0.607527 0.481385 O\n0.474225 0.869625 0.477959 O\n0.243107 0.555802 0.350369 O\n0.964506 0.454756 0.360481 O\n0.449879 0.588906 0.293550 O\n0.525775 0.130375 0.522041 O\n0.744549 0.747122 0.005804 O\n0.535494 0.454756 0.860481 O\n0.326396 0.825604 0.395605 O\n0.386144 0.917710 0.820526 O\n0.756893 0.444198 0.649631 O\n0.200249 0.367920 0.793217 O\n0.699658 0.971292 0.040545 O\n0.799751 0.632080 0.206783 O\n0.055398 0.277149 0.096126 O\n0.859134 0.959170 0.429336 O\n0.444602 0.277149 0.596126 O\n0.682778 0.859721 0.264303 O\n0.990597 0.817625 0.518098 O\n0.544879 0.041302 0.742147 O\n0.555398 0.722851 0.403874 O\n0.110082 0.607527 0.981385 O\n0.256893 0.555802 0.850369 O\n0.955121 0.041302 0.242147 O\n0.944602 0.722851 0.903874 O\n0.550121 0.411094 0.706450 O\n0.490597 0.182375 0.981902 O\n0.695202 0.306660 0.372214 O\n0.469184 0.892489 0.639593 O\n0.804798 0.306660 0.872214 O\n0.754374 0.124923 0.810778 O\n0.743107 0.444198 0.149631 O\n0.886144 0.082290 0.679474 O\n0.361762 0.290323 0.150762 O\n0.034959 0.622752 0.428597 O\n0.082239 0.677647 0.231123 O\n0.255451 0.252878 0.994196 O\n0.113856 0.917710 0.320526 O\n0.076303 0.376143 0.890421 O\n0.041063 0.178812 0.320874 O\n0.195202 0.693340 0.127786 O\n0.317831 0.502971 0.057773 O\n0.025775 0.869625 0.977959 O\n0.245626 0.875077 0.189222 O\n0.826396 0.174396 0.104395 O\n0.458937 0.178812 0.820874 O\n0.817222 0.859721 0.764303 O\n0.755451 0.747122 0.505804 O\n",
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{
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"created_at": "2022-09-04T14:39:48.225308Z",
"structure_string": "Ca32 Ti4 Mn28 O92\n1.0\n10.893259 -0.006661 -0.023595\n-0.009164 15.319420 -0.004668\n-0.023141 -0.003360 10.752811\nCa Ti Mn O\n32 4 28 92\ndirect\n0.019292 0.118138 0.506627 Ca\n0.012472 0.118706 0.994458 Ca\n0.020227 0.625658 0.497548 Ca\n0.021732 0.625734 0.994204 Ca\n0.526397 0.129296 0.504486 Ca\n0.535537 0.122348 0.973348 Ca\n0.525827 0.625080 0.498597 Ca\n0.522100 0.624678 0.993945 Ca\n0.492875 0.384554 0.996102 Ca\n0.478736 0.384684 0.508575 Ca\n0.487999 0.867387 0.995297 Ca\n0.481385 0.864774 0.514872 Ca\n0.967519 0.384640 0.999083 Ca\n0.975769 0.380170 0.507318 Ca\n0.974099 0.871851 0.004017 Ca\n0.972522 0.872740 0.508019 Ca\n0.230317 0.389976 0.253944 Ca\n0.225020 0.378958 0.729682 Ca\n0.228043 0.870357 0.245617 Ca\n0.228041 0.870389 0.744434 Ca\n0.730596 0.384592 0.244956 Ca\n0.727766 0.380271 0.748096 Ca\n0.732153 0.866444 0.246043 Ca\n0.727603 0.871589 0.745803 Ca\n0.241448 0.119704 0.264126 Ca\n0.270921 0.117964 0.732068 Ca\n0.273902 0.626586 0.256345 Ca\n0.271158 0.624270 0.755749 Ca\n0.774227 0.117576 0.252130 Ca\n0.775188 0.123658 0.756620 Ca\n0.771718 0.625014 0.255885 Ca\n0.772074 0.625906 0.754086 Ca\n0.996944 0.993585 0.250874 Ti\n0.251442 0.995486 0.995493 Ti\n0.257728 0.245230 0.963630 Ti\n0.985984 0.250946 0.269199 Ti\n0.995306 0.997604 0.751820 Mn\n-0.000021 0.502577 0.249429 Mn\n0.000993 0.500774 0.750125 Mn\n0.507427 0.986962 0.242609 Mn\n0.501745 0.998853 0.747447 Mn\n0.499428 0.503831 0.251612 Mn\n0.500064 0.501464 0.750342 Mn\n0.242150 0.993361 0.504973 Mn\n0.249766 0.501734 0.003940 Mn\n0.250635 0.503194 0.500400 Mn\n0.749596 0.998196 0.996580 Mn\n0.746350 0.000655 0.501966 Mn\n0.748912 0.503150 0.000824 Mn\n0.751035 0.500436 0.500321 Mn\n0.251811 0.250872 0.492846 Mn\n0.250534 0.747882 0.002092 Mn\n0.250353 0.748981 0.500045 Mn\n0.750846 0.250260 0.998721 Mn\n0.749025 0.250194 0.505946 Mn\n0.750177 0.748882 0.000529 Mn\n0.750709 0.749150 0.499991 Mn\n0.995160 0.251185 0.744024 Mn\n0.000712 0.747377 0.250401 Mn\n0.000799 0.749667 0.750608 Mn\n0.518893 0.256276 0.260568 Mn\n0.505210 0.250570 0.742731 Mn\n0.499524 0.747883 0.251805 Mn\n0.500033 0.747672 0.751223 Mn\n0.098368 0.266403 0.598864 O\n0.106004 0.771945 0.104912 O\n0.106154 0.772572 0.603195 O\n0.589370 0.259446 0.100545 O\n0.598041 0.269539 0.593606 O\n0.607304 0.772147 0.108870 O\n0.607879 0.765708 0.606616 O\n0.399543 0.210432 0.362255 O\n0.405614 0.231088 0.890677 O\n0.396231 0.726337 0.397515 O\n0.396887 0.730682 0.898039 O\n0.897438 0.229688 0.406826 O\n0.900648 0.234205 0.903824 O\n0.896836 0.729926 0.395591 O\n0.895791 0.730068 0.896196 O\n0.150348 0.242811 0.337984 O\n0.145330 0.229908 0.843169 O\n0.147002 0.730440 0.351625 O\n0.147650 0.730858 0.853292 O\n0.656088 0.222479 0.352716 O\n0.650104 0.228895 0.849682 O\n0.646504 0.728580 0.353905 O\n0.644805 0.729032 0.855956 O\n0.353252 0.266121 0.641581 O\n0.357716 0.773072 0.145977 O\n0.354918 0.769320 0.646066 O\n0.858931 0.271428 0.145465 O\n0.848226 0.273779 0.651150 O\n0.857326 0.769896 0.144920 O\n0.856672 0.771320 0.645269 O\n0.356760 0.484607 0.148388 O\n0.355407 0.481795 0.645268 O\n0.353549 0.998000 0.163869 O\n0.353904 0.980528 0.644821 O\n0.855738 0.481187 0.145272 O\n0.856623 0.478791 0.645410 O\n0.851858 0.981402 0.145706 O\n0.850688 0.977378 0.648462 O\n0.140308 0.010219 0.359287 O\n0.145448 0.025184 0.861353 O\n0.147611 0.520380 0.351313 O\n0.148984 0.514520 0.853365 O\n0.625626 0.029809 0.355422 O\n0.648181 0.020261 0.849069 O\n0.646746 0.519315 0.353688 O\n0.645345 0.521004 0.855277 O\n0.394449 0.021595 0.897233 O\n0.396181 0.522977 0.397574 O\n0.396817 0.513503 0.898826 O\n0.887694 0.020865 0.393922 O\n0.894991 0.016737 0.898873 O\n0.898192 0.518404 0.396162 O\n0.896328 0.517892 0.897161 O\n0.102361 0.481544 0.104735 O\n0.106372 0.479967 0.603432 O\n0.107072 0.984668 0.107851 O\n0.096746 0.981125 0.612073 O\n0.606890 0.481762 0.108316 O\n0.607466 0.482139 0.605167 O\n0.601791 0.986254 0.093724 O\n0.597448 0.980924 0.597817 O\n0.010837 0.376279 0.278466 O\n0.012771 0.374962 0.787072 O\n0.004822 0.872565 0.285521 O\n0.012476 0.874720 0.792184 O\n0.498530 0.377758 0.284984 O\n0.509379 0.374999 0.781712 O\n0.507800 0.871826 0.299462 O\n0.509227 0.874336 0.783642 O\n0.490831 0.124396 0.714344 O\n0.490964 0.627318 0.208961 O\n0.488614 0.624624 0.714126 O\n0.999288 0.130219 0.215716 O\n0.986477 0.125183 0.714655 O\n0.988694 0.625375 0.209011 O\n0.991171 0.624982 0.713101 O\n0.233235 0.150955 0.062150 O\n0.248449 0.120218 0.515949 O\n0.239578 0.627551 0.039162 O\n0.236669 0.626142 0.540416 O\n0.744680 0.124829 0.037473 O\n0.740875 0.125733 0.543902 O\n0.740369 0.625881 0.039734 O\n0.744985 0.624524 0.537887 O\n0.264917 0.376632 0.464399 O\n0.255164 0.358535 0.012979 O\n0.268469 0.874563 0.458117 O\n0.263076 0.878823 0.967856 O\n0.758446 0.373984 0.459823 O\n0.748855 0.375390 0.966043 O\n0.755413 0.875592 0.460782 O\n0.755666 0.874507 0.961945 O\n",
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"elements": [
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"density": 4.149651448493413,
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"formula_full": "Ca32 Ti4 Mn28 O92",
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"updated_at": "2021-11-28T01:34:25.900000Z",
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},
{
"id": "mp-735625",
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},
{
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"created_at": "2022-09-04T14:41:52.030296Z",
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"nsites": 156,
"nelements": 4,
"elements": [
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],
"chemical_system": "C-H-O-Os",
"density": 3.6937861739497597,
"density_atomic": 0.061908120940982796,
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"formula_full": "H8 Os20 C64 O64",
"formula_reduced": "H2Os5(CO)16",
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"energy": -1298.8970030700002,
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"updated_at": "2021-11-28T01:35:30.297000Z",
"spacegroup": 62
},
{
"id": "mp-1268193",
"created_at": "2022-09-04T14:39:58.480001Z",
"structure_string": "Ca32 Mn28 Cr4 O92\n1.0\n10.875728 -0.007852 -0.035187\n-0.010819 15.253001 -0.005013\n-0.034436 -0.003570 10.736434\nCa Mn Cr O\n32 28 4 92\ndirect\n0.018754 0.116298 0.505432 Ca\n0.015745 0.118392 0.992453 Ca\n0.021321 0.626683 0.496124 Ca\n0.020934 0.627022 0.995549 Ca\n0.525819 0.129088 0.505624 Ca\n0.534079 0.121224 0.974608 Ca\n0.525938 0.625128 0.497975 Ca\n0.522676 0.625239 0.994539 Ca\n0.491165 0.382949 0.996986 Ca\n0.478466 0.383837 0.508048 Ca\n0.483064 0.870970 0.995432 Ca\n0.481346 0.866014 0.515211 Ca\n0.967860 0.383686 0.000102 Ca\n0.976830 0.379624 0.506046 Ca\n0.975436 0.873350 0.005083 Ca\n0.972378 0.874074 0.506846 Ca\n0.227914 0.388741 0.254043 Ca\n0.226461 0.377891 0.732928 Ca\n0.224659 0.873235 0.244182 Ca\n0.228694 0.873848 0.749051 Ca\n0.730854 0.383575 0.244641 Ca\n0.726861 0.378667 0.748289 Ca\n0.732173 0.866838 0.246634 Ca\n0.727813 0.873447 0.745423 Ca\n0.240266 0.119459 0.260941 Ca\n0.269666 0.116296 0.734472 Ca\n0.273286 0.627666 0.257038 Ca\n0.271510 0.625294 0.755028 Ca\n0.777378 0.117091 0.254380 Ca\n0.774270 0.123276 0.754796 Ca\n0.773106 0.625286 0.256022 Ca\n0.772554 0.626302 0.753797 Ca\n0.997599 0.997936 0.753364 Mn\n0.999346 0.502109 0.250511 Mn\n0.000750 0.500627 0.750191 Mn\n0.507814 0.987550 0.242815 Mn\n0.500101 0.998948 0.749195 Mn\n0.499112 0.503658 0.251137 Mn\n0.499873 0.501510 0.749925 Mn\n0.240836 0.993161 0.504062 Mn\n0.249210 0.503972 0.004307 Mn\n0.250392 0.503014 0.500735 Mn\n0.750595 0.998623 0.998070 Mn\n0.746375 0.000267 0.501645 Mn\n0.748800 0.502896 0.000553 Mn\n0.751280 0.500397 0.500123 Mn\n0.249577 0.250857 0.492869 Mn\n0.251044 0.751414 0.000426 Mn\n0.250539 0.749923 0.500108 Mn\n0.751727 0.248806 0.998833 Mn\n0.749613 0.250784 0.504442 Mn\n0.749749 0.749675 0.999995 Mn\n0.750633 0.749276 0.500084 Mn\n0.995745 0.251122 0.745104 Mn\n0.000643 0.749228 0.250369 Mn\n0.000871 0.750317 0.750020 Mn\n0.518248 0.255429 0.260106 Mn\n0.502676 0.250897 0.743371 Mn\n0.499312 0.748549 0.251718 Mn\n0.499972 0.748231 0.751068 Mn\n0.996897 0.996148 0.249267 Cr\n0.250015 0.000112 0.002935 Cr\n0.258650 0.244679 0.964684 Cr\n0.985998 0.250560 0.268354 Cr\n0.100122 0.266730 0.597100 O\n0.105731 0.771502 0.103580 O\n0.105677 0.773109 0.603503 O\n0.591239 0.260006 0.101923 O\n0.599007 0.269498 0.594984 O\n0.606367 0.772909 0.106962 O\n0.607362 0.765987 0.606841 O\n0.397367 0.209655 0.361147 O\n0.405753 0.232065 0.896889 O\n0.396233 0.726319 0.397885 O\n0.395854 0.729318 0.897878 O\n0.899494 0.224913 0.403853 O\n0.901198 0.233961 0.903952 O\n0.895724 0.730238 0.395173 O\n0.894960 0.729425 0.895515 O\n0.148731 0.243924 0.325856 O\n0.149009 0.226060 0.843191 O\n0.146339 0.730540 0.352925 O\n0.146804 0.729964 0.854072 O\n0.656989 0.223969 0.351333 O\n0.649933 0.229341 0.852343 O\n0.646187 0.728128 0.354190 O\n0.644586 0.728674 0.855842 O\n0.353577 0.266209 0.640730 O\n0.355722 0.772739 0.147342 O\n0.354400 0.770146 0.647132 O\n0.866811 0.273954 0.146601 O\n0.849900 0.273509 0.649732 O\n0.856832 0.769870 0.144663 O\n0.856381 0.771306 0.645641 O\n0.356129 0.482701 0.146063 O\n0.355503 0.481380 0.645489 O\n0.353358 0.997962 0.166489 O\n0.355216 0.980430 0.641561 O\n0.855851 0.481207 0.145222 O\n0.856896 0.478415 0.646263 O\n0.848947 0.979522 0.149887 O\n0.850928 0.978396 0.646834 O\n0.140747 0.011188 0.357068 O\n0.143022 0.024692 0.857189 O\n0.147516 0.520928 0.352356 O\n0.150178 0.515092 0.854044 O\n0.626285 0.029880 0.356370 O\n0.648390 0.019633 0.849981 O\n0.646223 0.519077 0.353688 O\n0.644927 0.521304 0.855351 O\n0.396065 0.021782 0.895017 O\n0.395673 0.522816 0.397079 O\n0.395265 0.514213 0.900424 O\n0.889593 0.020964 0.393179 O\n0.894556 0.017555 0.899282 O\n0.897206 0.520056 0.396025 O\n0.896593 0.518455 0.897557 O\n0.104112 0.479561 0.104628 O\n0.106583 0.479220 0.604616 O\n0.101534 0.980965 0.108965 O\n0.097234 0.980795 0.611692 O\n0.607049 0.481112 0.107430 O\n0.607270 0.481747 0.605841 O\n0.601733 0.986283 0.094316 O\n0.598513 0.981584 0.598776 O\n0.011808 0.377200 0.285951 O\n0.014739 0.374632 0.788900 O\n0.006751 0.873511 0.290023 O\n0.011403 0.874492 0.792905 O\n0.497653 0.377192 0.284788 O\n0.508263 0.375288 0.783207 O\n0.509146 0.871877 0.299921 O\n0.510074 0.874239 0.784312 O\n0.490212 0.124949 0.715000 O\n0.490041 0.627061 0.208510 O\n0.488044 0.624703 0.713269 O\n0.996775 0.126111 0.213421 O\n0.985765 0.125477 0.713738 O\n0.990191 0.625529 0.209739 O\n0.991384 0.624987 0.711733 O\n0.236526 0.146247 0.054556 O\n0.246203 0.121130 0.515292 O\n0.237783 0.625523 0.041260 O\n0.236941 0.626215 0.540920 O\n0.744082 0.124789 0.040015 O\n0.740677 0.125384 0.542428 O\n0.739852 0.625924 0.040698 O\n0.744432 0.624747 0.538233 O\n0.265321 0.375910 0.463085 O\n0.255769 0.357677 0.007277 O\n0.269545 0.874749 0.456310 O\n0.265939 0.875384 0.964600 O\n0.759750 0.374349 0.459005 O\n0.750636 0.375518 0.965750 O\n0.755056 0.875678 0.460585 O\n0.757806 0.874318 0.960883 O\n",
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],
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"formula_full": "Ca32 Mn28 Cr4 O92",
"formula_reduced": "Ca8Mn7CrO23",
"formula_anonymous": "AB7C8D23",
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"updated_at": "2021-11-28T01:34:41.301000Z",
"spacegroup": 1
}
]
}