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{
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"results": [
{
"id": "mp-1182704",
"created_at": "2022-09-04T14:44:14.878232Z",
"structure_string": "Ca12 Zn24 P24 O120\n1.0\n16.696070 0.000000 0.000000\n0.000000 22.805522 0.000000\n0.000000 0.000000 6.716860\nCa Zn P O\n12 24 24 120\ndirect\n0.737932 0.544988 0.256324 Ca\n0.262068 0.455012 0.756324 Ca\n0.737932 0.955012 0.756324 Ca\n0.262068 0.044988 0.256324 Ca\n0.754267 0.620779 0.752060 Ca\n0.245733 0.379221 0.252060 Ca\n0.754267 0.879221 0.252060 Ca\n0.245733 0.120779 0.752060 Ca\n0.757635 0.288641 0.766842 Ca\n0.242365 0.711359 0.266842 Ca\n0.757635 0.211359 0.266842 Ca\n0.242365 0.788641 0.766842 Ca\n0.541157 0.419729 0.199590 Zn\n0.458843 0.580271 0.699590 Zn\n0.541157 0.080271 0.699590 Zn\n0.458843 0.919729 0.199590 Zn\n0.972266 0.417014 0.321922 Zn\n0.027734 0.582986 0.821922 Zn\n0.972266 0.082986 0.821922 Zn\n0.027734 0.917014 0.321922 Zn\n0.463617 0.585739 0.201197 Zn\n0.536383 0.414261 0.701197 Zn\n0.463617 0.914261 0.701197 Zn\n0.536383 0.085739 0.201197 Zn\n0.031218 0.584356 0.319963 Zn\n0.968782 0.415644 0.819963 Zn\n0.031218 0.915644 0.819963 Zn\n0.968782 0.084356 0.319963 Zn\n0.474214 0.248766 0.191933 Zn\n0.525786 0.751234 0.691933 Zn\n0.474214 0.251234 0.691933 Zn\n0.525786 0.748766 0.191933 Zn\n0.956982 0.745816 0.813534 Zn\n0.043018 0.254184 0.313534 Zn\n0.956982 0.754184 0.313534 Zn\n0.043018 0.245816 0.813534 Zn\n0.599505 0.525196 0.942427 P\n0.400495 0.474804 0.442427 P\n0.599505 0.974804 0.442427 P\n0.400495 0.025196 0.942427 P\n0.897559 0.520579 0.564488 P\n0.102441 0.479421 0.064488 P\n0.897559 0.979421 0.064488 P\n0.102441 0.020579 0.564488 P\n0.595543 0.644740 0.452434 P\n0.404457 0.355260 0.952434 P\n0.595543 0.855260 0.952434 P\n0.404457 0.144740 0.452434 P\n0.891902 0.643370 0.071912 P\n0.108098 0.356629 0.571912 P\n0.891902 0.856630 0.571912 P\n0.108098 0.143371 0.071912 P\n0.609151 0.312265 0.447311 P\n0.390849 0.687735 0.947311 P\n0.609151 0.187735 0.947311 P\n0.390849 0.812265 0.447311 P\n0.906704 0.308900 0.068267 P\n0.093296 0.691100 0.568267 P\n0.906704 0.191100 0.568267 P\n0.093296 0.808900 0.068267 P\n0.605624 0.490472 0.143379 O\n0.394376 0.509528 0.643379 O\n0.605624 0.009528 0.643379 O\n0.394376 0.990472 0.143379 O\n0.596176 0.485980 0.757686 O\n0.403824 0.514020 0.257686 O\n0.596176 0.014020 0.257686 O\n0.403824 0.985980 0.757686 O\n0.520963 0.564309 0.948821 O\n0.479037 0.435691 0.448821 O\n0.520963 0.935691 0.448821 O\n0.479037 0.064309 0.948821 O\n0.673987 0.564840 0.941775 O\n0.326013 0.435160 0.441775 O\n0.673987 0.935160 0.441775 O\n0.326013 0.064840 0.941775 O\n0.902895 0.483752 0.755983 O\n0.097105 0.516248 0.255983 O\n0.902895 0.016248 0.255983 O\n0.097105 0.983752 0.755983 O\n0.904072 0.484793 0.369340 O\n0.095928 0.515207 0.869340 O\n0.904072 0.015207 0.869340 O\n0.095928 0.984793 0.369340 O\n0.968932 0.566857 0.567942 O\n0.031068 0.433143 0.067942 O\n0.968932 0.933143 0.067942 O\n0.031068 0.066857 0.567942 O\n0.817162 0.554149 0.554939 O\n0.182838 0.445851 0.054939 O\n0.817162 0.945851 0.054939 O\n0.182838 0.054149 0.554939 O\n0.593203 0.682438 0.643670 O\n0.406797 0.317562 0.143670 O\n0.593203 0.817562 0.143670 O\n0.406797 0.182438 0.643670 O\n0.589042 0.679769 0.257615 O\n0.410958 0.320231 0.757615 O\n0.589042 0.820231 0.757615 O\n0.410958 0.179769 0.257615 O\n0.522149 0.599944 0.456287 O\n0.477851 0.400056 0.956287 O\n0.522149 0.900056 0.956287 O\n0.477851 0.099944 0.456287 O\n0.674421 0.609349 0.458496 O\n0.325579 0.390651 0.958496 O\n0.674421 0.890651 0.958496 O\n0.325579 0.109349 0.458496 O\n0.895249 0.683756 0.253531 O\n0.104751 0.316244 0.753531 O\n0.895249 0.816244 0.753531 O\n0.104751 0.183756 0.253531 O\n0.888885 0.676867 0.868110 O\n0.111115 0.323133 0.368110 O\n0.888885 0.823133 0.368110 O\n0.111115 0.176867 0.868110 O\n0.968955 0.602599 0.072164 O\n0.031045 0.397401 0.572164 O\n0.968955 0.897401 0.572164 O\n0.031045 0.102599 0.072164 O\n0.816329 0.604812 0.072223 O\n0.183671 0.395188 0.572223 O\n0.816329 0.895188 0.572223 O\n0.183671 0.104812 0.072223 O\n0.605874 0.346656 0.647606 O\n0.394126 0.653344 0.147606 O\n0.605874 0.153344 0.147606 O\n0.394126 0.846656 0.647606 O\n0.606899 0.351531 0.261425 O\n0.393101 0.648469 0.761425 O\n0.606899 0.148469 0.761425 O\n0.393101 0.851531 0.261425 O\n0.534668 0.268900 0.441253 O\n0.465332 0.731100 0.941253 O\n0.534668 0.231100 0.941253 O\n0.465332 0.768900 0.441253 O\n0.686966 0.275825 0.454993 O\n0.313034 0.724175 0.954993 O\n0.686966 0.224175 0.954993 O\n0.313034 0.775825 0.454993 O\n0.902916 0.345325 0.872169 O\n0.097084 0.654675 0.372169 O\n0.902916 0.154675 0.372169 O\n0.097084 0.845325 0.872169 O\n0.914119 0.345574 0.258473 O\n0.085881 0.654426 0.758473 O\n0.914119 0.154426 0.758473 O\n0.085881 0.845574 0.258473 O\n0.829437 0.271875 0.070407 O\n0.170563 0.728125 0.570407 O\n0.829437 0.228125 0.570407 O\n0.170563 0.771875 0.070407 O\n0.982459 0.266730 0.059834 O\n0.017541 0.733270 0.559834 O\n0.982459 0.233270 0.559834 O\n0.017541 0.766730 0.059834 O\n0.730601 0.436593 0.502257 O\n0.269399 0.563407 0.002257 O\n0.730601 0.063407 0.002257 O\n0.269399 0.936593 0.502257 O\n0.783070 0.438681 0.067156 O\n0.216930 0.561319 0.567156 O\n0.783070 0.061319 0.567156 O\n0.216930 0.938681 0.067156 O\n0.719430 0.727542 0.965475 O\n0.280570 0.272458 0.465475 O\n0.719430 0.772458 0.465475 O\n0.280570 0.227542 0.965475 O\n0.763743 0.732529 0.521783 O\n0.236257 0.267471 0.021784 O\n0.763743 0.767471 0.021784 O\n0.236257 0.232529 0.521783 O\n0.743346 0.397601 0.000722 O\n0.256654 0.602399 0.500722 O\n0.743346 0.102399 0.500722 O\n0.256654 0.897601 0.000722 O\n0.779979 0.399006 0.550383 O\n0.220021 0.600994 0.050383 O\n0.779979 0.100994 0.050383 O\n0.220021 0.899006 0.550383 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Ca",
"Zn",
"P",
"O"
],
"chemical_system": "Ca-O-P-Zn",
"density": 3.060713915187732,
"density_atomic": 0.0703804330173444,
"volume": 2557.529021676255,
"volume_molar": 8.556555425733055,
"formula_full": "Ca12 Zn24 P24 O120",
"formula_reduced": "CaZn2(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -1147.26666052,
"energy_per_atom": -6.373703669555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1127.94666052,
"band_gap": 0.9245,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0000083,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.487000Z",
"spacegroup": 29
},
{
"id": "mp-1076776",
"created_at": "2022-09-04T14:44:27.270581Z",
"structure_string": "Sr8 Ca24 Ti8 Mn24 O80\n1.0\n0.002194 0.008380 11.006738\n11.275250 0.017589 0.002109\n-5.614427 15.352403 -5.492833\nSr Ca Ti Mn O\n8 24 8 24 80\ndirect\n0.309774 0.561019 0.609390 Sr\n0.808856 0.062503 0.609864 Sr\n0.193584 0.437385 0.889054 Sr\n0.058563 0.297299 0.608431 Sr\n0.059289 0.798598 0.609829 Sr\n0.558457 0.299895 0.610035 Sr\n0.441062 0.198140 0.886225 Sr\n0.944120 0.201538 0.387196 Sr\n0.299330 0.070517 0.112323 Ca\n0.303931 0.061470 0.604804 Ca\n0.303455 0.564782 0.113701 Ca\n0.804738 0.067280 0.108827 Ca\n0.803296 0.568346 0.113535 Ca\n0.806212 0.563872 0.605465 Ca\n0.200043 0.434776 0.393212 Ca\n0.191572 0.932697 0.389822 Ca\n0.195666 0.935666 0.892522 Ca\n0.699189 0.435976 0.392386 Ca\n0.697424 0.436382 0.891916 Ca\n0.699185 0.931888 0.390325 Ca\n0.689383 0.932581 0.887535 Ca\n0.056005 0.290315 0.111502 Ca\n0.050957 0.799763 0.114037 Ca\n0.552870 0.293620 0.112342 Ca\n0.556341 0.794632 0.113900 Ca\n0.558105 0.790790 0.606669 Ca\n0.451290 0.209409 0.390763 Ca\n0.448539 0.704747 0.390378 Ca\n0.442923 0.707295 0.890678 Ca\n0.950747 0.211077 0.892429 Ca\n0.945712 0.707170 0.391558 Ca\n0.941715 0.700863 0.889370 Ca\n0.001061 0.997313 0.995507 Ti\n0.005181 0.502790 0.006494 Ti\n0.504329 0.000008 0.003967 Ti\n0.504139 0.996944 0.496689 Ti\n0.503865 0.502404 0.001715 Ti\n0.253917 0.752744 0.005514 Ti\n0.751576 0.250743 0.998940 Ti\n0.754312 0.750490 0.000927 Ti\n0.005414 0.996748 0.497624 Mn\n0.004269 0.500620 0.496912 Mn\n0.505888 0.501500 0.497497 Mn\n0.255574 0.251754 0.002737 Mn\n0.255125 0.245273 0.496453 Mn\n0.257277 0.749778 0.497331 Mn\n0.753185 0.250858 0.496806 Mn\n0.754463 0.747535 0.497008 Mn\n0.110220 0.095917 0.248293 Mn\n0.109381 0.091928 0.753365 Mn\n0.109583 0.591668 0.252085 Mn\n0.109531 0.602491 0.751312 Mn\n0.603038 0.093274 0.249777 Mn\n0.608453 0.092150 0.747675 Mn\n0.610379 0.591657 0.250011 Mn\n0.614686 0.601271 0.752692 Mn\n0.355652 0.402866 0.250182 Mn\n0.366787 0.407337 0.750990 Mn\n0.359476 0.908113 0.251399 Mn\n0.365466 0.903314 0.749243 Mn\n0.856254 0.404213 0.248084 Mn\n0.858617 0.407817 0.751603 Mn\n0.857113 0.904311 0.247786 Mn\n0.855057 0.902805 0.750326 Mn\n0.127093 0.115578 0.488588 O\n0.120335 0.114673 0.990231 O\n0.124785 0.622298 0.482743 O\n0.124016 0.625848 0.988336 O\n0.620006 0.118043 0.481848 O\n0.629565 0.120512 0.988500 O\n0.622214 0.619344 0.483026 O\n0.627849 0.621153 0.985543 O\n0.133155 0.387741 0.016770 O\n0.135824 0.373001 0.503784 O\n0.143141 0.882226 0.018648 O\n0.139868 0.879511 0.508888 O\n0.642416 0.380696 0.017935 O\n0.634392 0.382204 0.507092 O\n0.641906 0.879127 0.017490 O\n0.634238 0.876133 0.510792 O\n0.370847 0.110602 0.480804 O\n0.377085 0.110364 0.990858 O\n0.373964 0.618210 0.483377 O\n0.379564 0.620471 0.988030 O\n0.871191 0.116175 0.488105 O\n0.875046 0.115605 0.987289 O\n0.868272 0.618666 0.483787 O\n0.874859 0.616007 0.985677 O\n0.393616 0.393161 0.019092 O\n0.382227 0.376432 0.501791 O\n0.391844 0.883033 0.016475 O\n0.388535 0.883613 0.512801 O\n0.889084 0.387402 0.017333 O\n0.879006 0.382580 0.508883 O\n0.892288 0.886150 0.018508 O\n0.883074 0.876860 0.506369 O\n0.083112 0.093021 0.132609 O\n0.075211 0.080634 0.632960 O\n0.081012 0.601143 0.129720 O\n0.073239 0.585179 0.631215 O\n0.586850 0.095892 0.127729 O\n0.578060 0.088402 0.624863 O\n0.588560 0.598152 0.128727 O\n0.576694 0.589397 0.627166 O\n0.444189 0.408571 0.364777 O\n0.459021 0.410477 0.876090 O\n0.453883 0.900028 0.370027 O\n0.461282 0.907793 0.875283 O\n0.942879 0.413963 0.363302 O\n0.948245 0.409390 0.871794 O\n0.951223 0.905925 0.368284 O\n0.955090 0.899361 0.874606 O\n0.327703 0.289734 0.132990 O\n0.326407 0.285645 0.626786 O\n0.333565 0.778439 0.128150 O\n0.327220 0.787792 0.626561 O\n0.834844 0.286542 0.130658 O\n0.820263 0.296955 0.631569 O\n0.834745 0.778153 0.127190 O\n0.823072 0.783271 0.627409 O\n0.191071 0.205929 0.363786 O\n0.194416 0.208963 0.873157 O\n0.205995 0.718428 0.369015 O\n0.202257 0.717647 0.873282 O\n0.693568 0.217429 0.369067 O\n0.705184 0.219097 0.875217 O\n0.697753 0.715405 0.368824 O\n0.712720 0.723769 0.875810 O\n0.413524 0.081569 0.248019 O\n0.419051 0.072668 0.742810 O\n0.421311 0.564299 0.248157 O\n0.433415 0.581893 0.758786 O\n0.926026 0.070903 0.240522 O\n0.929426 0.077984 0.759820 O\n0.920151 0.569475 0.249136 O\n0.926092 0.576167 0.751472 O\n0.172623 0.415915 0.249043 O\n0.182878 0.440920 0.751131 O\n0.170154 0.929904 0.248986 O\n0.183779 0.932806 0.760295 O\n0.673279 0.416822 0.247833 O\n0.680335 0.432605 0.759137 O\n0.669935 0.922333 0.249023 O\n0.667784 0.918867 0.750848 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.044232505958648,
"density_atomic": 0.07551539573606536,
"volume": 1906.8959196518797,
"volume_molar": 7.974719196398103,
"formula_full": "Sr8 Ca24 Ti8 Mn24 O80",
"formula_reduced": "SrCa3TiMn3O10",
"formula_anonymous": "ABC3D3E10",
"energy": -1147.33796999,
"energy_per_atom": -7.967624791597221,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1052.34596999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 103.627767,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.060000Z",
"spacegroup": 1
},
{
"id": "mp-646182",
"created_at": "2022-09-04T14:44:42.834925Z",
"structure_string": "Mg30 V12 Mo12 O96\n1.0\n10.478825 0.000000 0.000000\n0.000000 10.230450 0.000000\n0.000000 0.036159 17.683186\nMg V Mo O\n30 12 12 96\ndirect\n0.925893 0.115239 0.473509 Mg\n0.250000 0.118441 0.799905 Mg\n0.750000 0.112111 0.302332 Mg\n0.750000 0.364242 0.194548 Mg\n0.421859 0.364328 0.527213 Mg\n0.925131 0.885676 0.026486 Mg\n0.250000 0.887889 0.697668 Mg\n0.074107 0.884761 0.526491 Mg\n0.574869 0.885676 0.026486 Mg\n0.250000 0.054792 0.250966 Mg\n0.250000 0.787206 0.250647 Mg\n0.425131 0.114324 0.973514 Mg\n0.250000 0.364560 0.696717 Mg\n0.077756 0.636061 0.972711 Mg\n0.577756 0.363939 0.027289 Mg\n0.422244 0.636061 0.972711 Mg\n0.078141 0.364328 0.527213 Mg\n0.921859 0.635672 0.472787 Mg\n0.425893 0.884761 0.526491 Mg\n0.922244 0.363939 0.027289 Mg\n0.574107 0.115239 0.473509 Mg\n0.578141 0.635672 0.472787 Mg\n0.750000 0.212794 0.749353 Mg\n0.750000 0.945208 0.749034 Mg\n0.250000 0.635758 0.805452 Mg\n0.250000 0.323384 0.247276 Mg\n0.750000 0.881559 0.200095 Mg\n0.074869 0.114324 0.973514 Mg\n0.750000 0.676616 0.752724 Mg\n0.750000 0.635440 0.303283 Mg\n0.975004 0.885922 0.342186 V\n0.250000 0.887951 0.061467 V\n0.475004 0.114078 0.657814 V\n0.526671 0.139239 0.157859 V\n0.973329 0.139239 0.157859 V\n0.750000 0.112049 0.938533 V\n0.473329 0.860761 0.842141 V\n0.026671 0.860761 0.842141 V\n0.524996 0.885922 0.342186 V\n0.024996 0.114078 0.657814 V\n0.750000 0.858398 0.559293 V\n0.250000 0.141602 0.440707 V\n0.468119 0.608538 0.656206 Mo\n0.028612 0.361924 0.843854 Mo\n0.031881 0.608538 0.656206 Mo\n0.968119 0.391462 0.343794 Mo\n0.750000 0.607464 0.947703 Mo\n0.750000 0.358430 0.555002 Mo\n0.528612 0.638076 0.156146 Mo\n0.971388 0.638076 0.156146 Mo\n0.250000 0.392536 0.052297 Mo\n0.531881 0.391462 0.343794 Mo\n0.250000 0.641570 0.444998 Mo\n0.471388 0.361924 0.843854 Mo\n0.626832 0.042334 0.213383 O\n0.111986 0.674957 0.204118 O\n0.116320 0.047866 0.463160 O\n0.250000 0.780662 0.511790 O\n0.486829 0.792358 0.423055 O\n0.128242 0.465929 0.784589 O\n0.386159 0.291928 0.031709 O\n0.614053 0.207633 0.958347 O\n0.250000 0.533984 0.986178 O\n0.376020 0.211966 0.715765 O\n0.879367 0.537322 0.373993 O\n0.613841 0.708072 0.968291 O\n0.615562 0.078982 0.705096 O\n0.373168 0.957666 0.786617 O\n0.885236 0.817324 0.795724 O\n0.002084 0.292117 0.425717 O\n0.126832 0.957666 0.786617 O\n0.502084 0.707883 0.574283 O\n0.614764 0.817324 0.795724 O\n0.883680 0.952134 0.536840 O\n0.390041 0.432733 0.297072 O\n0.114053 0.792367 0.041653 O\n0.112264 0.719422 0.871234 O\n0.616320 0.952134 0.536840 O\n0.385236 0.182676 0.204276 O\n0.013171 0.792358 0.423055 O\n0.750000 0.566083 0.851621 O\n0.620633 0.537322 0.373993 O\n0.371758 0.465929 0.784589 O\n0.623980 0.788034 0.284235 O\n0.113841 0.291928 0.031709 O\n0.513171 0.207642 0.576945 O\n0.873168 0.042334 0.213383 O\n0.383680 0.047866 0.463160 O\n0.384438 0.921018 0.294904 O\n0.250000 0.922519 0.157355 O\n0.120633 0.462678 0.626007 O\n0.884438 0.078982 0.705096 O\n0.114764 0.182676 0.204276 O\n0.750000 0.466016 0.013822 O\n0.250000 0.684161 0.349651 O\n0.123980 0.211966 0.715765 O\n0.250000 0.025848 0.999492 O\n0.750000 0.720112 0.496997 O\n0.250000 0.184470 0.344951 O\n0.868898 0.287662 0.286511 O\n0.631102 0.287662 0.286511 O\n0.119918 0.218153 0.873726 O\n0.385947 0.792367 0.041653 O\n0.750000 0.974152 0.000508 O\n0.387990 0.539100 0.463589 O\n0.750000 0.077481 0.842645 O\n0.986829 0.207642 0.576945 O\n0.886159 0.708072 0.968291 O\n0.619918 0.781847 0.126274 O\n0.368898 0.712338 0.713489 O\n0.115562 0.921018 0.294904 O\n0.131102 0.712338 0.713489 O\n0.495239 0.047444 0.076939 O\n0.890041 0.567267 0.702928 O\n0.611986 0.025233 0.371138 O\n0.995239 0.952556 0.923061 O\n0.876020 0.788034 0.284235 O\n0.388014 0.974767 0.628862 O\n0.885947 0.207633 0.958347 O\n0.871758 0.534071 0.215411 O\n0.111986 0.974767 0.628862 O\n0.750000 0.815530 0.655049 O\n0.489306 0.537806 0.074317 O\n0.989306 0.462194 0.925683 O\n0.379367 0.462678 0.626007 O\n0.497916 0.292117 0.425717 O\n0.380082 0.218153 0.873726 O\n0.997916 0.707883 0.574283 O\n0.888014 0.325043 0.795882 O\n0.004761 0.047444 0.076939 O\n0.628242 0.534071 0.215411 O\n0.010694 0.537806 0.074317 O\n0.611986 0.325043 0.795882 O\n0.750000 0.219338 0.488210 O\n0.880082 0.781847 0.126274 O\n0.387736 0.719422 0.871234 O\n0.112010 0.539100 0.463589 O\n0.504761 0.952556 0.923061 O\n0.612010 0.460900 0.536411 O\n0.388014 0.674957 0.204118 O\n0.250000 0.433917 0.148379 O\n0.109959 0.432733 0.297072 O\n0.609959 0.567267 0.702928 O\n0.612264 0.280578 0.128766 O\n0.750000 0.315839 0.650349 O\n0.510694 0.462194 0.925683 O\n0.250000 0.279888 0.503003 O\n0.887736 0.280578 0.128766 O\n0.888014 0.025233 0.371138 O\n0.887990 0.460900 0.536411 O\n",
"nsites": 150,
"nelements": 4,
"elements": [
"Mg",
"V",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-O-V",
"density": 3.5280536526693242,
"density_atomic": 0.07912676660141729,
"volume": 1895.6922725730747,
"volume_molar": 7.610750468719562,
"formula_full": "Mg30 V12 Mo12 O96",
"formula_reduced": "Mg5V2(MoO8)2",
"formula_anonymous": "A2B2C5D16",
"energy": -1147.64323985,
"energy_per_atom": -7.650954932333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1022.86723985,
"band_gap": 2.5128000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002513,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.532000Z",
"spacegroup": 11
},
{
"id": "mp-1247575",
"created_at": "2022-09-04T14:46:55.393532Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O84\n1.0\n11.026934 -0.047171 -0.146259\n-0.062411 15.529763 -0.006773\n-0.141866 -0.003562 11.020106\nSr Ca Mn Cr O\n4 28 28 4 84\ndirect\n0.996582 0.110822 0.508736 Sr\n0.510620 0.384796 0.987286 Sr\n0.240079 0.387363 0.246646 Sr\n0.230798 0.119817 0.242173 Sr\n0.992631 0.111039 0.006427 Ca\n0.008324 0.623885 0.510150 Ca\n0.012143 0.621562 0.994139 Ca\n0.542462 0.125666 0.476686 Ca\n0.548555 0.128685 0.986242 Ca\n0.529214 0.629976 0.512393 Ca\n0.533201 0.621637 0.973634 Ca\n0.499165 0.380038 0.513989 Ca\n0.517777 0.859247 0.982646 Ca\n0.493311 0.867864 0.510237 Ca\n0.965450 0.388610 0.004126 Ca\n0.958323 0.389369 0.502408 Ca\n0.956114 0.879518 0.002186 Ca\n0.968074 0.872542 0.510557 Ca\n0.235103 0.406195 0.762324 Ca\n0.228390 0.887500 0.271881 Ca\n0.220626 0.871608 0.736898 Ca\n0.760709 0.384891 0.252033 Ca\n0.736681 0.384839 0.753450 Ca\n0.764458 0.868764 0.258535 Ca\n0.738911 0.866985 0.749625 Ca\n0.222362 0.107611 0.737714 Ca\n0.237586 0.625842 0.261295 Ca\n0.268327 0.630854 0.738429 Ca\n0.776576 0.113473 0.251300 Ca\n0.782485 0.122026 0.754567 Ca\n0.781308 0.621939 0.252378 Ca\n0.771486 0.623125 0.758178 Ca\n0.993876 0.991613 0.757527 Mn\n0.002116 0.502562 0.252566 Mn\n0.996526 0.501167 0.753561 Mn\n0.505454 0.981244 0.228652 Mn\n0.507755 0.993309 0.736070 Mn\n0.509191 0.495446 0.245193 Mn\n0.495710 0.502576 0.746701 Mn\n0.241716 0.999113 0.514652 Mn\n0.251528 0.520557 0.008384 Mn\n0.237537 0.497909 0.509806 Mn\n0.742960 0.999529 0.995312 Mn\n0.742984 0.997516 0.497107 Mn\n0.752701 0.504074 0.000720 Mn\n0.743771 0.504411 0.502706 Mn\n0.267356 0.245638 0.463554 Mn\n0.259642 0.755612 0.975267 Mn\n0.248565 0.751494 0.498639 Mn\n0.759739 0.249516 0.004433 Mn\n0.748526 0.250793 0.505795 Mn\n0.754127 0.746464 0.999899 Mn\n0.752527 0.745947 0.505598 Mn\n0.995435 0.256963 0.764117 Mn\n0.997953 0.750343 0.263115 Mn\n0.996759 0.749903 0.748953 Mn\n0.523586 0.257066 0.257351 Mn\n0.511553 0.248084 0.749957 Mn\n0.520328 0.748961 0.262520 Mn\n0.503936 0.747535 0.747984 Mn\n0.993748 0.995622 0.253355 Cr\n0.236488 0.991686 0.013108 Cr\n0.266427 0.231605 0.940140 Cr\n0.985173 0.253113 0.269061 Cr\n0.098315 0.771065 0.608106 O\n0.592948 0.256249 0.101158 O\n0.576009 0.251084 0.587495 O\n0.596711 0.754363 0.108276 O\n0.603103 0.762333 0.602057 O\n0.403806 0.200814 0.350535 O\n0.394513 0.181985 0.857308 O\n0.407025 0.696481 0.360090 O\n0.408856 0.729899 0.896949 O\n0.908728 0.240520 0.408357 O\n0.911353 0.236966 0.921355 O\n0.893021 0.729979 0.407340 O\n0.898048 0.733136 0.900745 O\n0.147530 0.251289 0.313459 O\n0.178529 0.252754 0.801119 O\n0.159956 0.749434 0.336768 O\n0.145213 0.737781 0.846997 O\n0.659500 0.220200 0.346887 O\n0.657993 0.228801 0.857731 O\n0.659185 0.721637 0.354333 O\n0.649148 0.727804 0.854852 O\n0.355831 0.765219 0.643512 O\n0.865033 0.276153 0.150240 O\n0.858377 0.276083 0.650957 O\n0.866494 0.769993 0.140986 O\n0.851912 0.770726 0.647241 O\n0.361043 0.516861 0.160146 O\n0.350545 0.496431 0.642945 O\n0.349768 0.002526 0.160339 O\n0.347128 0.996048 0.663024 O\n0.861333 0.486910 0.143032 O\n0.853322 0.479840 0.644786 O\n0.845456 0.977913 0.140760 O\n0.852571 0.979666 0.647852 O\n0.145355 0.008689 0.366224 O\n0.149715 0.002886 0.861097 O\n0.148591 0.511278 0.357826 O\n0.146971 0.526440 0.859912 O\n0.625564 0.023470 0.339865 O\n0.635578 0.031505 0.848251 O\n0.625349 0.530057 0.364351 O\n0.640715 0.514308 0.857434 O\n0.387966 0.513022 0.899234 O\n0.879191 0.011014 0.387361 O\n0.887163 0.011532 0.895924 O\n0.888106 0.520202 0.390643 O\n0.892138 0.516897 0.895125 O\n0.111483 0.481533 0.104019 O\n0.096833 0.476336 0.616515 O\n0.099566 0.972244 0.110401 O\n0.097819 0.978353 0.621385 O\n0.615438 0.495120 0.109748 O\n0.601176 0.488237 0.609283 O\n0.587568 0.992260 0.077678 O\n0.590864 0.994447 0.582004 O\n0.993732 0.380937 0.290754 O\n0.014809 0.379061 0.798365 O\n0.998398 0.871529 0.292939 O\n0.000554 0.871545 0.794813 O\n0.478214 0.378233 0.291361 O\n0.485704 0.375200 0.761441 O\n0.473128 0.869477 0.292348 O\n0.517884 0.870771 0.776262 O\n0.489086 0.625404 0.720283 O\n0.993122 0.127679 0.219721 O\n0.001950 0.128397 0.735213 O\n0.006189 0.628247 0.216330 O\n0.985753 0.625349 0.716948 O\n0.213525 0.135842 0.018629 O\n0.236396 0.128166 0.531800 O\n0.224870 0.653860 0.055355 O\n0.229067 0.625866 0.523848 O\n0.755233 0.124744 0.038854 O\n0.752803 0.124876 0.538114 O\n0.749449 0.625550 0.035716 O\n0.744872 0.625299 0.547285 O\n0.282096 0.372390 0.484610 O\n0.293112 0.326643 0.021920 O\n0.281596 0.880606 0.474661 O\n0.295886 0.876047 0.988266 O\n0.738852 0.378113 0.464272 O\n0.750229 0.376534 0.970915 O\n0.744288 0.871301 0.466410 O\n0.739933 0.872696 0.965096 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.015715021349037,
"density_atomic": 0.07844008381717735,
"volume": 1886.790436697493,
"volume_molar": 7.67737675298255,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O84",
"formula_reduced": "SrCa7Mn7CrO21",
"formula_anonymous": "ABC7D7E21",
"energy": -1147.9458723599998,
"energy_per_atom": -7.756391029459459,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1035.53787236,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 116.0000013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.750000Z",
"spacegroup": 1
},
{
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N\n0.655106 0.223365 0.218387 N\n0.155106 0.276635 0.718387 N\n0.344894 0.776635 0.781613 N\n0.844894 0.723365 0.281613 N\n0.778511 0.122284 0.407973 N\n0.278511 0.377716 0.907973 N\n0.221489 0.877716 0.592027 N\n0.721489 0.622284 0.092027 N\n0.749436 0.336327 0.368312 N\n0.249436 0.163673 0.868312 N\n0.250564 0.663673 0.631688 N\n0.750564 0.836327 0.131688 N\n0.518257 0.040099 0.301086 Cl\n0.018257 0.459901 0.801086 Cl\n0.481743 0.959901 0.698914 Cl\n0.981743 0.540099 0.198914 Cl\n",
"nsites": 208,
"nelements": 6,
"elements": [
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"H",
"C",
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],
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"density": 1.4357282299723049,
"density_atomic": 0.09368630226891489,
"volume": 2220.175147941711,
"volume_molar": 6.427984256134043,
"formula_full": "Ta4 Si4 H132 C44 N20 Cl4",
"formula_reduced": "TaSiH33C11N5Cl",
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"updated_at": "2021-11-28T01:36:47.985000Z",
"spacegroup": 14
},
{
"id": "mp-1202012",
"created_at": "2022-09-04T14:41:49.327463Z",
"structure_string": "Na12 Sn6 S36 O126\n1.0\n0.000003 -0.000018 -13.320552\n-7.920020 -13.717863 -0.000017\n-7.919993 13.717847 0.000021\nNa Sn S O\n12 6 36 126\ndirect\n0.047547 0.969347 0.310549 Na\n0.047554 0.689457 0.658800 Na\n0.047548 0.341199 0.030652 Na\n0.952453 0.030653 0.689451 Na\n0.952446 0.310543 0.341200 Na\n0.952452 0.658801 0.969348 Na\n0.461670 0.026073 0.351705 Na\n0.461668 0.648299 0.674369 Na\n0.461666 0.325627 0.973926 Na\n0.538330 0.973927 0.648295 Na\n0.538332 0.351701 0.325631 Na\n0.538334 0.674373 0.026074 Na\n0.769244 0.333337 0.666668 Sn\n0.230756 0.666663 0.333332 Sn\n0.742021 1.000000 0.999999 Sn\n0.257979 0.000000 0.000001 Sn\n0.258055 0.333340 0.666671 Sn\n0.741945 0.666660 0.333329 Sn\n0.138544 0.222001 0.452013 S\n0.138544 0.547992 0.769991 S\n0.138544 0.230013 0.778000 S\n0.861456 0.777999 0.547987 S\n0.861456 0.452008 0.230009 S\n0.861456 0.769987 0.222000 S\n0.347497 0.273440 0.454078 S\n0.347497 0.545926 0.819365 S\n0.347497 0.180639 0.726561 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O\n0.130063 0.848744 0.766321 O\n0.130063 0.233678 0.082422 O\n0.130063 0.917577 0.151256 O\n0.625161 0.430281 0.478508 O\n0.625161 0.521493 0.951775 O\n0.625161 0.048228 0.569721 O\n0.374839 0.569719 0.521492 O\n0.374839 0.478507 0.048225 O\n0.374839 0.951772 0.430279 O\n0.577639 0.517240 0.652877 O\n0.577638 0.347123 0.864361 O\n0.577638 0.135640 0.482762 O\n0.422361 0.482760 0.347123 O\n0.422362 0.652877 0.135639 O\n0.422362 0.864360 0.517238 O\n0.932232 0.546050 0.614737 O\n0.932231 0.385263 0.931312 O\n0.932232 0.068690 0.453951 O\n0.067768 0.453950 0.385263 O\n0.067768 0.614737 0.068688 O\n0.067768 0.931310 0.546049 O\n",
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"elements": [
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"S",
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],
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"density": 2.3856765741675483,
"density_atomic": 0.06218827941332833,
"volume": 2894.436085032158,
"volume_molar": 9.683723069381658,
"formula_full": "Na12 Sn6 S36 O126",
"formula_reduced": "Na2Sn(S2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -1149.4796100899998,
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"updated_at": "2021-11-28T01:35:40.492000Z",
"spacegroup": 147
},
{
"id": "mp-683995",
"created_at": "2022-09-04T14:48:16.031757Z",
"structure_string": "Re12 C56 N4 O64\n1.0\n17.733154 0.000000 0.000000\n0.000000 9.387652 0.000000\n0.000000 1.470898 14.093500\nRe C N O\n12 56 4 64\ndirect\n0.117354 0.781874 0.123402 Re\n0.089536 0.715600 0.598633 Re\n0.410464 0.715600 0.098633 Re\n0.882646 0.218126 0.876598 Re\n0.217354 0.118279 0.002358 Re\n0.589536 0.284400 0.901367 Re\n0.910464 0.284400 0.401367 Re\n0.282646 0.118279 0.502358 Re\n0.717354 0.881721 0.497642 Re\n0.617354 0.218126 0.376598 Re\n0.382646 0.781874 0.623402 Re\n0.782646 0.881721 0.997642 Re\n0.811508 0.972101 0.114976 C\n0.246792 0.195815 0.123446 C\n0.840931 0.707493 0.033330 C\n0.112772 0.014282 0.069850 C\n0.141811 0.830690 0.252909 C\n0.477030 0.792040 0.989283 C\n0.311508 0.027899 0.385024 C\n0.486593 0.784408 0.661474 C\n0.887228 0.985718 0.930150 C\n0.659208 0.351863 0.792213 C\n0.411957 0.739174 0.491729 C\n0.374358 0.575694 0.663039 C\n0.971769 0.167924 0.316016 C\n0.346787 0.605261 0.013072 C\n0.522970 0.207960 0.010717 C\n0.688492 0.972101 0.614976 C\n0.528231 0.167924 0.816016 C\n0.471769 0.832076 0.183984 C\n0.588043 0.260826 0.508271 C\n0.809296 0.805187 0.558470 C\n0.309296 0.194813 0.941530 C\n0.690704 0.805187 0.058470 C\n0.612772 0.985718 0.430150 C\n0.358189 0.830690 0.752909 C\n0.340931 0.292507 0.466670 C\n0.840792 0.351863 0.292213 C\n0.523042 0.447206 0.871747 C\n0.022970 0.792040 0.489283 C\n0.986593 0.215592 0.838526 C\n0.641811 0.169310 0.247091 C\n0.659069 0.707493 0.533330 C\n0.253208 0.195815 0.623446 C\n0.159208 0.648137 0.707787 C\n0.746792 0.804185 0.376554 C\n0.028231 0.832076 0.683984 C\n0.625642 0.424306 0.336961 C\n0.088043 0.739174 0.991729 C\n0.013407 0.784408 0.161474 C\n0.159069 0.292507 0.966670 C\n0.977030 0.207960 0.510717 C\n0.190704 0.194813 0.441530 C\n0.387228 0.014282 0.569850 C\n0.188492 0.027899 0.885024 C\n0.858189 0.169310 0.747091 C\n0.976958 0.447206 0.371747 C\n0.023042 0.552794 0.628253 C\n0.153213 0.605261 0.513072 C\n0.513407 0.215592 0.338526 C\n0.911957 0.260826 0.008271 C\n0.753208 0.804185 0.876554 C\n0.653213 0.394739 0.986928 C\n0.874358 0.424306 0.836961 C\n0.125642 0.575694 0.163039 C\n0.846787 0.394739 0.486928 C\n0.476958 0.552794 0.128253 C\n0.340792 0.648137 0.207787 C\n0.728075 0.081948 0.944628 N\n0.228075 0.918052 0.555372 N\n0.771925 0.081948 0.444628 N\n0.271925 0.918052 0.055372 N\n0.944878 0.917511 0.929550 O\n0.768920 0.757808 0.308782 O\n0.689450 0.459376 0.035301 O\n0.482929 0.545087 0.856129 O\n0.555122 0.917511 0.429550 O\n0.810550 0.459376 0.535301 O\n0.365444 0.237332 0.905947 O\n0.872082 0.546780 0.812317 O\n0.698542 0.393615 0.730627 O\n0.634556 0.762668 0.094053 O\n0.548827 0.790238 0.688472 O\n0.451173 0.209762 0.311528 O\n0.515745 0.838945 0.928155 O\n0.991943 0.897300 0.731533 O\n0.624344 0.602664 0.551325 O\n0.124344 0.397336 0.948675 O\n0.845251 0.088949 0.442700 O\n0.824503 0.030185 0.181793 O\n0.375656 0.397336 0.448675 O\n0.569501 0.293601 0.581557 O\n0.127918 0.453220 0.187683 O\n0.675497 0.030185 0.681793 O\n0.517071 0.454913 0.143871 O\n0.154349 0.855038 0.330502 O\n0.865444 0.762668 0.594053 O\n0.015745 0.161055 0.571845 O\n0.154749 0.911051 0.557300 O\n0.175497 0.969815 0.818207 O\n0.189450 0.540624 0.464699 O\n0.048827 0.209762 0.811528 O\n0.738024 0.200271 0.414790 O\n0.508057 0.897300 0.231533 O\n0.654749 0.088949 0.942700 O\n0.008057 0.102700 0.268467 O\n0.017071 0.545087 0.356129 O\n0.345651 0.855038 0.830502 O\n0.198542 0.606385 0.769373 O\n0.761976 0.200271 0.914790 O\n0.731080 0.757808 0.808782 O\n0.982929 0.454913 0.643871 O\n0.845651 0.144962 0.669498 O\n0.310550 0.540624 0.964699 O\n0.951173 0.790238 0.188472 O\n0.134556 0.237332 0.405947 O\n0.654349 0.144962 0.169498 O\n0.484255 0.161055 0.071845 O\n0.930499 0.293601 0.081557 O\n0.324503 0.969815 0.318207 O\n0.345251 0.911051 0.057300 O\n0.801458 0.393615 0.230627 O\n0.444878 0.082489 0.570450 O\n0.984255 0.838945 0.428155 O\n0.231080 0.242192 0.691218 O\n0.372082 0.453220 0.687683 O\n0.268920 0.242192 0.191218 O\n0.875656 0.602664 0.051325 O\n0.238024 0.799729 0.085210 O\n0.491943 0.102700 0.768467 O\n0.627918 0.546780 0.312317 O\n0.261976 0.799729 0.585210 O\n0.055122 0.082489 0.070450 O\n0.430499 0.706399 0.418443 O\n0.069501 0.706399 0.918443 O\n0.301458 0.606385 0.269373 O\n",
"nsites": 136,
"nelements": 4,
"elements": [
"Re",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-Re",
"density": 2.8218979554626213,
"density_atomic": 0.05796650031936666,
"volume": 2346.182696052159,
"volume_molar": 10.389001797281175,
"formula_full": "Re12 C56 N4 O64",
"formula_reduced": "Re3C14NO16",
"formula_anonymous": "AB3C14D16",
"energy": -1149.49990308,
"energy_per_atom": -8.452205169705882,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1104.08790308,
"band_gap": 4.1162,
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"is_magnetic": false,
"total_magnetization": 0.0011215,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:45.675000Z",
"spacegroup": 14
},
{
"id": "mp-1247643",
"created_at": "2022-09-04T14:45:17.669450Z",
"structure_string": "Sr4 Ca28 Mn28 Al4 O86\n1.0\n10.957386 0.000988 -0.153896\n0.002682 15.336222 -0.029950\n-0.150002 -0.020404 10.885356\nSr Ca Mn Al O\n4 28 28 4 86\ndirect\n0.999210 0.118089 0.502324 Sr\n0.505217 0.364139 0.996585 Sr\n0.243691 0.373330 0.250989 Sr\n0.255111 0.126911 0.234200 Sr\n0.005927 0.113495 0.007544 Ca\n0.008279 0.624268 0.505017 Ca\n0.012447 0.621105 0.995168 Ca\n0.536463 0.125119 0.494944 Ca\n0.531414 0.124223 0.998869 Ca\n0.528500 0.636193 0.486764 Ca\n0.540952 0.631246 0.989170 Ca\n0.513453 0.360504 0.490130 Ca\n0.500477 0.888796 0.987205 Ca\n0.480723 0.877449 0.517938 Ca\n0.963523 0.381563 0.007003 Ca\n0.959779 0.385786 0.501602 Ca\n0.969768 0.881539 0.000275 Ca\n0.970422 0.871655 0.506512 Ca\n0.231638 0.392991 0.762358 Ca\n0.235791 0.891038 0.258968 Ca\n0.226738 0.873370 0.746040 Ca\n0.743214 0.361341 0.247893 Ca\n0.749566 0.362582 0.753257 Ca\n0.755195 0.884947 0.253105 Ca\n0.726134 0.879926 0.741406 Ca\n0.263901 0.114927 0.765585 Ca\n0.233163 0.618976 0.265509 Ca\n0.228742 0.636485 0.725772 Ca\n0.762552 0.120353 0.256431 Ca\n0.777897 0.121544 0.757147 Ca\n0.784272 0.623530 0.253847 Ca\n0.776858 0.625543 0.757825 Ca\n0.003553 0.001932 0.251815 Mn\n0.999806 0.996148 0.752724 Mn\n0.995578 0.493124 0.255130 Mn\n0.992918 0.497411 0.753668 Mn\n0.495385 0.004167 0.747148 Mn\n0.512657 0.491723 0.236409 Mn\n0.504296 0.488823 0.729784 Mn\n0.253708 0.996823 0.001367 Mn\n0.240561 0.502135 0.015954 Mn\n0.242065 0.496295 0.516160 Mn\n0.751462 0.999810 0.996837 Mn\n0.744803 0.997886 0.499975 Mn\n0.748480 0.503252 0.998770 Mn\n0.742017 0.503999 0.497560 Mn\n0.255121 0.243199 0.485117 Mn\n0.268945 0.736086 0.970981 Mn\n0.249524 0.754328 0.487850 Mn\n0.762435 0.245141 0.005128 Mn\n0.752579 0.248920 0.504718 Mn\n0.751050 0.752618 0.997721 Mn\n0.750643 0.748275 0.503464 Mn\n0.008294 0.250203 0.764522 Mn\n0.995733 0.753232 0.258580 Mn\n0.992268 0.752306 0.750287 Mn\n0.501650 0.241955 0.247475 Mn\n0.510813 0.242237 0.752816 Mn\n0.518905 0.765865 0.258739 Mn\n0.499283 0.750496 0.744935 Mn\n0.514209 0.998220 0.231558 Al\n0.227189 0.996761 0.519850 Al\n0.274995 0.251387 0.972682 Al\n0.982470 0.248784 0.272163 Al\n0.100988 0.764897 0.612165 O\n0.618729 0.258861 0.118624 O\n0.615478 0.265887 0.613581 O\n0.589722 0.766628 0.098540 O\n0.596088 0.759966 0.598112 O\n0.403902 0.227330 0.396117 O\n0.408584 0.225085 0.889748 O\n0.401104 0.710129 0.349410 O\n0.395726 0.692774 0.864544 O\n0.882465 0.237176 0.396834 O\n0.904411 0.233074 0.907717 O\n0.893417 0.732844 0.406960 O\n0.892948 0.731832 0.900313 O\n0.133510 0.242058 0.353642 O\n0.177841 0.250773 0.813751 O\n0.158091 0.749419 0.328864 O\n0.131032 0.732760 0.861444 O\n0.642937 0.228187 0.360990 O\n0.659991 0.230398 0.862508 O\n0.653897 0.721229 0.351340 O\n0.640786 0.724893 0.851196 O\n0.362257 0.261346 0.134651 O\n0.355177 0.758228 0.636617 O\n0.877902 0.270293 0.141755 O\n0.875047 0.271678 0.637194 O\n0.860284 0.775589 0.140827 O\n0.846451 0.771744 0.650539 O\n0.357149 0.505118 0.162423 O\n0.347169 0.512573 0.665418 O\n0.362130 0.988658 0.147227 O\n0.351603 0.983756 0.637911 O\n0.849148 0.480966 0.153032 O\n0.843994 0.477540 0.648846 O\n0.864250 0.979929 0.134348 O\n0.854897 0.980212 0.643373 O\n0.151962 0.016203 0.366804 O\n0.149257 0.003937 0.853289 O\n0.153545 0.499255 0.363034 O\n0.152287 0.522355 0.862672 O\n0.628527 0.019657 0.361624 O\n0.640902 0.026037 0.854540 O\n0.631224 0.532770 0.347873 O\n0.625226 0.523717 0.845082 O\n0.397197 0.021829 0.896321 O\n0.879100 0.009664 0.382441 O\n0.892499 0.016049 0.891812 O\n0.891702 0.518759 0.400004 O\n0.890807 0.517077 0.898647 O\n0.095158 0.476476 0.116672 O\n0.094727 0.477779 0.617216 O\n0.114080 0.980196 0.106332 O\n0.097615 0.975000 0.611568 O\n0.598082 0.499726 0.088147 O\n0.583849 0.495585 0.577381 O\n0.618379 0.980971 0.107661 O\n0.600160 0.985522 0.607033 O\n-0.000003 0.371859 0.288203 O\n0.007852 0.375127 0.795886 O\n0.009289 0.877621 0.283948 O\n0.005373 0.873995 0.791578 O\n0.502909 0.372135 0.281448 O\n0.474028 0.369380 0.765911 O\n0.482976 0.887059 0.292445 O\n0.505031 0.880355 0.777347 O\n0.491025 0.119111 0.219567 O\n0.476565 0.128130 0.697842 O\n0.994180 0.128521 0.224007 O\n0.002884 0.124859 0.728972 O\n0.005279 0.626993 0.220477 O\n0.990283 0.624261 0.716195 O\n0.207516 0.149961 0.016215 O\n0.236967 0.126926 0.541150 O\n0.234354 0.629594 0.050232 O\n0.233525 0.624573 0.505995 O\n0.753187 0.122019 0.041504 O\n0.751841 0.124289 0.540054 O\n0.748667 0.629610 0.037849 O\n0.742429 0.625724 0.544502 O\n0.286695 0.366627 0.514765 O\n0.265593 0.375692 0.978966 O\n0.268106 0.880936 0.468172 O\n0.289078 0.854531 0.981473 O\n0.740213 0.377977 0.462908 O\n0.748576 0.374568 0.968984 O\n0.747302 0.871993 0.465633 O\n0.748942 0.876302 0.955539 O\n",
"nsites": 150,
"nelements": 5,
"elements": [
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"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.081102568521628,
"density_atomic": 0.08201795388730035,
"volume": 1828.8678623477094,
"volume_molar": 7.342466465665473,
"formula_full": "Sr4 Ca28 Mn28 Al4 O86",
"formula_reduced": "Sr2Ca14Mn14Al2O43",
"formula_anonymous": "A2B2C14D14E43",
"energy": -1150.34790483,
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"band_gap": 0.0616000000000003,
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"is_magnetic": true,
"total_magnetization": 99.9999983,
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"updated_at": "2021-11-28T01:36:58.494000Z",
"spacegroup": 1
}
]
}