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{
"id": "mp-1218540",
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"structure_string": "Sr2 Ca8 Al20 Si20 O100\n1.0\n8.931339 0.000000 0.000000\n4.454867 13.421789 0.000000\n4.413247 3.239712 14.383029\nSr Ca Al Si O\n2 8 20 20 100\ndirect\n0.430271 0.250042 0.547792 Sr\n0.830312 0.250049 0.747735 Sr\n0.362594 0.749866 0.851546 Ca\n0.762735 0.749933 0.051444 Ca\n0.162766 0.749963 0.251200 Ca\n0.562791 0.749999 0.451084 Ca\n0.962688 0.749930 0.651336 Ca\n0.237256 0.250060 0.948863 Ca\n0.637119 0.250064 0.148620 Ca\n0.037703 0.250068 0.348029 Ca\n0.599354 0.501594 0.800315 Al\n0.198692 0.501847 0.600029 Al\n0.799752 0.500373 0.399579 Al\n0.400095 0.500042 0.199754 Al\n0.000326 0.500089 0.000120 Al\n0.000053 0.999640 0.499746 Al\n0.600150 0.999964 0.299763 Al\n0.200397 0.999897 0.100123 Al\n0.800600 0.998434 0.900988 Al\n0.400214 0.998132 0.700741 Al\n0.099379 0.500417 0.800282 Al\n0.499924 0.499994 0.000184 Al\n0.900425 0.500131 0.199850 Al\n0.299966 0.501747 0.398956 Al\n0.698938 0.502069 0.599196 Al\n0.299703 0.999579 0.900470 Al\n0.699934 0.999987 0.100177 Al\n0.100550 0.999870 0.299865 Al\n0.501378 0.998246 0.499690 Al\n0.900605 0.997957 0.699979 Al\n0.428608 0.370567 0.728634 Si\n0.030084 0.370620 0.525510 Si\n0.632525 0.369712 0.325614 Si\n0.231319 0.368949 0.127343 Si\n0.830839 0.369688 0.928777 Si\n0.273766 0.868590 0.624905 Si\n0.873763 0.868808 0.424885 Si\n0.473735 0.869052 0.225046 Si\n0.073646 0.868626 0.025348 Si\n0.673613 0.868498 0.825303 Si\n0.368532 0.631387 0.672759 Si\n0.968485 0.631462 0.472341 Si\n0.568722 0.631323 0.272358 Si\n0.168969 0.630901 0.072667 Si\n0.768679 0.631130 0.872812 Si\n0.524983 0.129488 0.776858 Si\n0.126603 0.129416 0.573743 Si\n0.728276 0.130341 0.373477 Si\n0.326447 0.131092 0.174905 Si\n0.926577 0.130348 0.976659 Si\n0.992567 0.107603 0.669350 O\n0.593150 0.108608 0.468667 O\n0.187962 0.113389 0.270043 O\n0.787745 0.113346 0.071304 O\n0.387333 0.112361 0.872037 O\n0.921110 0.613290 0.784645 O\n0.520528 0.613776 0.584561 O\n0.121123 0.613783 0.384406 O\n0.721708 0.613482 0.184460 O\n0.321423 0.613360 0.984503 O\n0.811625 0.886274 0.730089 O\n0.412171 0.886205 0.529927 O\n0.012556 0.886557 0.329845 O\n0.612150 0.886665 0.129890 O\n0.211712 0.886680 0.929997 O\n0.878708 0.392389 0.612400 O\n0.480048 0.391401 0.412129 O\n0.078721 0.386586 0.215433 O\n0.678476 0.386642 0.016659 O\n0.277244 0.387636 0.816988 O\n0.072896 0.440906 0.711453 O\n0.672826 0.440909 0.511575 O\n0.273143 0.440715 0.311521 O\n0.873309 0.440632 0.111536 O\n0.473122 0.440749 0.911493 O\n0.574339 0.939843 0.612376 O\n0.174766 0.940284 0.412108 O\n0.774404 0.940568 0.212187 O\n0.374559 0.940272 0.012456 O\n0.974260 0.939792 0.812472 O\n0.726185 0.560147 0.688385 O\n0.326210 0.560142 0.488302 O\n0.927085 0.559654 0.288206 O\n0.526920 0.559389 0.088418 O\n0.126826 0.559716 0.888552 O\n0.225646 0.059113 0.787795 O\n0.825580 0.059136 0.587921 O\n0.425753 0.059344 0.387783 O\n0.025857 0.059399 0.187761 O\n0.625781 0.059268 0.987761 O\n0.255232 0.750017 0.647684 O\n0.855396 0.750173 0.447718 O\n0.455337 0.750269 0.247664 O\n0.055583 0.749830 0.047643 O\n0.655564 0.749905 0.847591 O\n0.535920 0.249961 0.751911 O\n0.135015 0.249967 0.553494 O\n0.742897 0.249962 0.352971 O\n0.344831 0.249954 0.152285 O\n0.943766 0.249961 0.951726 O\n0.565990 0.432553 0.714187 O\n0.167224 0.432530 0.512428 O\n0.766825 0.433597 0.312209 O\n0.364723 0.433781 0.113128 O\n0.965647 0.433636 0.914022 O\n0.088251 0.932572 0.612759 O\n0.688216 0.932549 0.412780 O\n0.288073 0.933754 0.213370 O\n0.887549 0.932557 0.014366 O\n0.487488 0.932657 0.814348 O\n0.233533 0.567367 0.687374 O\n0.834283 0.567489 0.485750 O\n0.434202 0.567564 0.285767 O\n0.035043 0.566301 0.086832 O\n0.633559 0.567441 0.887381 O\n0.712110 0.067387 0.787206 O\n0.313202 0.067444 0.585420 O\n0.913722 0.066341 0.385631 O\n0.511749 0.066170 0.186632 O\n0.112500 0.066344 0.987473 O\n0.766229 0.388577 0.834484 O\n0.365168 0.389324 0.633936 O\n0.967702 0.384948 0.431355 O\n0.568303 0.384305 0.231996 O\n0.167385 0.384311 0.033158 O\n0.924813 0.884538 0.513033 O\n0.525054 0.884432 0.313160 O\n0.125447 0.884312 0.113192 O\n0.725202 0.884023 0.913233 O\n0.324731 0.884117 0.713114 O\n0.032112 0.615840 0.566760 O\n0.632284 0.615526 0.366820 O\n0.232588 0.615584 0.166901 O\n0.832928 0.615698 0.966920 O\n0.432327 0.616010 0.766881 O\n0.877028 0.111405 0.889948 O\n0.476597 0.110669 0.689693 O\n0.075645 0.115028 0.485332 O\n0.675772 0.115669 0.285706 O\n0.274821 0.115670 0.086897 O\n0.692792 0.749911 0.636019 O\n0.292824 0.749937 0.435986 O\n0.892784 0.749880 0.235965 O\n0.492738 0.749960 0.035985 O\n0.092826 0.749876 0.835996 O\n0.118391 0.250091 0.764562 O\n0.718085 0.250081 0.565624 O\n0.306957 0.250068 0.364864 O\n0.907291 0.250090 0.164129 O\n0.507378 0.250100 0.963806 O\n",
"nsites": 150,
"nelements": 5,
"elements": [
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"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si-Sr",
"density": 3.079172806532128,
"density_atomic": 0.08699893214458196,
"volume": 1724.1590937083884,
"volume_molar": 6.92208583663063,
"formula_full": "Sr2 Ca8 Al20 Si20 O100",
"formula_reduced": "SrCa4Al10(SiO5)10",
"formula_anonymous": "AB4C10D10E50",
"energy": -1092.69894385,
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"band_gap": 0.0,
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"total_magnetization": 0.078857,
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"updated_at": "2021-11-28T01:37:32.232000Z",
"spacegroup": 1
},
{
"id": "mp-667288",
"created_at": "2022-09-04T14:46:10.253012Z",
"structure_string": "K16 P32 Pb8 O96\n1.0\n9.334539 0.000000 0.000000\n0.000000 15.655957 0.000000\n0.000000 0.000000 15.683224\nK P Pb O\n16 32 8 96\ndirect\n0.806297 0.694791 0.260547 K\n0.693703 0.694791 0.760547 K\n0.693703 0.194791 0.739453 K\n0.134260 0.100144 0.394391 K\n0.865740 0.899856 0.605609 K\n0.365740 0.600144 0.605609 K\n0.634260 0.399856 0.394391 K\n0.134260 0.600144 0.105609 K\n0.306297 0.305209 0.239453 K\n0.193703 0.805209 0.760547 K\n0.865740 0.399856 0.894391 K\n0.634260 0.899856 0.105609 K\n0.365740 0.100144 0.894391 K\n0.306297 0.805209 0.260547 K\n0.193703 0.305209 0.739453 K\n0.806297 0.194791 0.239453 K\n0.971003 0.162243 0.887249 P\n0.750390 0.099132 0.003921 P\n0.028997 0.337757 0.387249 P\n0.944553 0.947573 0.258650 P\n0.749610 0.099132 0.503921 P\n0.249610 0.900868 0.996079 P\n0.998514 0.670017 0.902043 P\n0.444553 0.552427 0.258650 P\n0.471003 0.337757 0.887249 P\n0.001486 0.829983 0.402043 P\n0.498514 0.329983 0.597957 P\n0.528997 0.662243 0.112751 P\n0.749610 0.599132 0.996079 P\n0.444553 0.052427 0.241350 P\n0.028997 0.837757 0.112751 P\n0.498514 0.829983 0.902043 P\n0.971003 0.662243 0.612751 P\n0.501486 0.670017 0.402043 P\n0.944553 0.447573 0.241350 P\n0.055447 0.052427 0.741350 P\n0.250390 0.400868 0.003921 P\n0.750390 0.599132 0.496079 P\n0.998514 0.170017 0.597957 P\n0.249610 0.400868 0.503921 P\n0.250390 0.900868 0.496079 P\n0.528997 0.162243 0.387249 P\n0.001486 0.329983 0.097957 P\n0.501486 0.170017 0.097957 P\n0.555447 0.947573 0.758650 P\n0.055447 0.552427 0.758650 P\n0.471003 0.837757 0.612751 P\n0.555447 0.447573 0.741350 P\n0.621295 0.898895 0.393909 Pb\n0.378705 0.601105 0.893909 Pb\n0.121295 0.601105 0.393909 Pb\n0.878705 0.398895 0.606091 Pb\n0.121295 0.101105 0.106091 Pb\n0.621295 0.398895 0.106091 Pb\n0.378705 0.101105 0.606091 Pb\n0.878705 0.898895 0.893909 Pb\n0.304048 0.099497 0.247783 O\n0.695952 0.900503 0.752217 O\n0.804048 0.400503 0.247783 O\n0.485955 0.253768 0.843285 O\n0.030224 0.414513 0.156148 O\n0.188779 0.339255 0.428447 O\n0.804048 0.900503 0.252217 O\n0.095243 0.354231 0.014877 O\n0.348692 0.174487 0.068201 O\n0.279376 0.988227 0.032087 O\n0.188779 0.839255 0.071553 O\n0.053299 0.414120 0.316246 O\n0.919142 0.368499 0.450876 O\n0.946701 0.085880 0.816246 O\n0.848692 0.325513 0.068201 O\n0.064697 0.254009 0.143489 O\n0.595243 0.145769 0.014877 O\n0.811221 0.660745 0.571553 O\n0.095243 0.854231 0.485123 O\n0.553299 0.085880 0.316246 O\n0.688779 0.660745 0.071553 O\n0.220624 0.988227 0.532087 O\n0.151308 0.174487 0.568201 O\n0.162216 0.392876 0.584034 O\n0.014045 0.253768 0.343285 O\n0.311221 0.839255 0.571553 O\n0.404757 0.854231 0.985123 O\n0.043995 0.957134 0.740267 O\n0.946701 0.585880 0.683754 O\n0.304048 0.599497 0.252217 O\n0.337784 0.392876 0.084034 O\n0.530224 0.085487 0.156148 O\n0.469776 0.414513 0.656148 O\n0.811221 0.160745 0.928447 O\n0.919142 0.868499 0.049124 O\n0.514045 0.746232 0.156715 O\n0.404757 0.354231 0.514877 O\n0.837784 0.607124 0.415966 O\n0.419142 0.131501 0.450876 O\n0.514045 0.246232 0.343285 O\n0.848692 0.825513 0.431799 O\n0.337784 0.892876 0.415966 O\n0.956005 0.542866 0.240267 O\n0.456005 0.957134 0.240267 O\n0.564697 0.745991 0.356511 O\n0.435303 0.254009 0.643489 O\n0.348692 0.674487 0.431799 O\n0.956005 0.042866 0.259733 O\n0.651308 0.325513 0.568201 O\n0.720624 0.511773 0.532087 O\n0.279376 0.488227 0.467913 O\n0.220624 0.488227 0.967913 O\n0.969776 0.585487 0.843852 O\n0.662216 0.607124 0.915966 O\n0.985955 0.746232 0.656715 O\n0.030224 0.914513 0.343852 O\n0.162216 0.892876 0.915966 O\n0.935303 0.245991 0.643489 O\n0.969776 0.085487 0.656148 O\n0.080858 0.631501 0.549124 O\n0.904757 0.645769 0.985123 O\n0.053299 0.914120 0.183754 O\n0.662216 0.107124 0.584034 O\n0.485955 0.753768 0.656715 O\n0.311221 0.339255 0.928447 O\n0.543995 0.542866 0.740267 O\n0.446701 0.914120 0.683754 O\n0.595243 0.645769 0.485123 O\n0.935303 0.745991 0.856511 O\n0.837784 0.107124 0.084034 O\n0.564697 0.245991 0.143489 O\n0.446701 0.414120 0.816246 O\n0.904757 0.145769 0.514877 O\n0.469776 0.914513 0.843852 O\n0.543995 0.042866 0.759733 O\n0.080858 0.131501 0.950876 O\n0.651308 0.825513 0.931799 O\n0.014045 0.753768 0.156715 O\n0.419142 0.631501 0.049124 O\n0.151308 0.674487 0.931799 O\n0.695952 0.400503 0.747783 O\n0.435303 0.754009 0.856511 O\n0.985955 0.246232 0.843285 O\n0.043995 0.457134 0.759733 O\n0.553299 0.585880 0.183754 O\n0.779376 0.011773 0.467913 O\n0.580858 0.368499 0.950876 O\n0.064697 0.754009 0.356511 O\n0.195952 0.099497 0.747783 O\n0.580858 0.868499 0.549124 O\n0.456005 0.457134 0.259733 O\n0.779376 0.511773 0.032087 O\n0.688779 0.160745 0.428447 O\n0.195952 0.599497 0.752217 O\n0.530224 0.585487 0.343852 O\n0.720624 0.011773 0.967913 O\n",
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"elements": [
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],
"chemical_system": "K-O-P-Pb",
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"density_atomic": 0.06631866085983039,
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"formula_full": "K16 P32 Pb8 O96",
"formula_reduced": "K2P4PbO12",
"formula_anonymous": "AB2C4D12",
"energy": -1090.1138403,
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"updated_at": "2021-11-28T01:37:23.934000Z",
"spacegroup": 61
},
{
"id": "mp-1212564",
"created_at": "2022-09-04T14:39:13.405033Z",
"structure_string": "Sm8 N48 O108\n1.0\n13.422762 0.000000 0.000000\n0.000000 13.422762 0.000000\n0.000000 0.000000 13.422762\nSm N O\n8 48 108\ndirect\n0.049387 0.049387 0.049387 Sm\n0.450613 0.950613 0.549387 Sm\n0.950613 0.549387 0.450613 Sm\n0.799387 0.299387 0.200613 Sm\n0.549387 0.450613 0.950613 Sm\n0.700613 0.700613 0.700613 Sm\n0.299387 0.200613 0.799387 Sm\n0.200613 0.799387 0.299387 Sm\n0.088960 0.386159 0.385487 N\n0.411040 0.613841 0.885487 N\n0.911040 0.886159 0.114513 N\n0.385487 0.088960 0.386159 N\n0.136159 0.338960 0.864513 N\n0.588960 0.113841 0.614513 N\n0.885487 0.411040 0.613841 N\n0.363841 0.661040 0.364513 N\n0.114513 0.911040 0.886159 N\n0.636159 0.161040 0.135487 N\n0.614513 0.588960 0.113841 N\n0.863841 0.838960 0.635487 N\n0.386159 0.385487 0.088960 N\n0.838960 0.635487 0.863841 N\n0.886159 0.114513 0.911040 N\n0.661040 0.364513 0.363841 N\n0.113841 0.614513 0.588960 N\n0.338960 0.864513 0.136159 N\n0.613841 0.885487 0.411040 N\n0.161040 0.135487 0.636159 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"id": "mp-560013",
"created_at": "2022-09-04T14:48:13.196280Z",
"structure_string": "K8 Mo16 P24 O96\n1.0\n9.376176 0.000000 0.000000\n0.000000 12.503608 0.000000\n0.000000 0.000000 18.007556\nK Mo P O\n8 16 24 96\ndirect\n0.333022 0.750000 0.900668 K\n0.833022 0.750000 0.599332 K\n0.666978 0.250000 0.099332 K\n0.159360 0.250000 0.920795 K\n0.340640 0.750000 0.420795 K\n0.166978 0.250000 0.400668 K\n0.840640 0.750000 0.079205 K\n0.659360 0.250000 0.579205 K\n0.527042 0.399679 0.875334 Mo\n0.470531 0.600564 0.621527 Mo\n0.472958 0.899679 0.124666 Mo\n0.027042 0.100321 0.624666 Mo\n0.529469 0.100564 0.378473 Mo\n0.472958 0.600321 0.124666 Mo\n0.970531 0.600564 0.878473 Mo\n0.972958 0.899679 0.375334 Mo\n0.027042 0.399679 0.624666 Mo\n0.470531 0.899436 0.621527 Mo\n0.527042 0.100321 0.875334 Mo\n0.972958 0.600321 0.375334 Mo\n0.029469 0.100564 0.121527 Mo\n0.529469 0.399436 0.378473 Mo\n0.970531 0.899436 0.878473 Mo\n0.029469 0.399436 0.121527 Mo\n0.247320 0.498680 0.484639 P\n0.129969 0.868648 0.198258 P\n0.370031 0.368648 0.698258 P\n0.139664 0.630024 0.705948 P\n0.370031 0.131352 0.698258 P\n0.870031 0.368648 0.801742 P\n0.139664 0.869976 0.705948 P\n0.247320 0.001320 0.484639 P\n0.252680 0.998680 0.984639 P\n0.747320 0.498680 0.015361 P\n0.639664 0.630024 0.794052 P\n0.752680 0.998680 0.515361 P\n0.747320 0.001320 0.015361 P\n0.360336 0.369976 0.205948 P\n0.360336 0.130024 0.205948 P\n0.629969 0.868648 0.301742 P\n0.752680 0.501320 0.515361 P\n0.129969 0.631352 0.198258 P\n0.870031 0.131352 0.801742 P\n0.252680 0.501320 0.984639 P\n0.639664 0.869976 0.794052 P\n0.860336 0.369976 0.294052 P\n0.629969 0.631352 0.301742 P\n0.860336 0.130024 0.294052 P\n0.834323 0.431351 0.572139 O\n0.545785 0.562441 0.845724 O\n0.454215 0.062441 0.154276 O\n0.710157 0.122529 0.812586 O\n0.856516 0.572539 0.471169 O\n0.595055 0.619538 0.220307 O\n0.015091 0.250000 0.606077 O\n0.652343 0.920462 0.556571 O\n0.289843 0.622529 0.187414 O\n0.299570 0.880755 0.693862 O\n0.610493 0.881181 0.711435 O\n0.334323 0.431351 0.927861 O\n0.460281 0.437520 0.645290 O\n0.023080 0.250000 0.104734 O\n0.954215 0.062441 0.345724 O\n0.110493 0.618819 0.788565 O\n0.332961 0.921120 0.532328 O\n0.484909 0.750000 0.106077 O\n0.984909 0.750000 0.393923 O\n0.143484 0.072539 0.528831 O\n0.110493 0.881181 0.788565 O\n0.580399 0.750000 0.328675 O\n0.643484 0.072539 0.971169 O\n0.832961 0.578880 0.967672 O\n0.847657 0.079538 0.056571 O\n0.408311 0.250000 0.180244 O\n0.832961 0.921120 0.967672 O\n0.454215 0.437559 0.154276 O\n0.289843 0.877471 0.187414 O\n0.095055 0.880462 0.279693 O\n0.476920 0.750000 0.604734 O\n0.165677 0.931351 0.427861 O\n0.039719 0.937520 0.145290 O\n0.591689 0.750000 0.819756 O\n0.700430 0.119245 0.306138 O\n0.539719 0.562480 0.354710 O\n0.789843 0.877471 0.312586 O\n0.356516 0.927461 0.028831 O\n0.045785 0.562441 0.654276 O\n0.332961 0.578880 0.532328 O\n0.799570 0.880755 0.806138 O\n0.389507 0.381181 0.288565 O\n0.152343 0.579538 0.943429 O\n0.523080 0.250000 0.395266 O\n0.039719 0.562480 0.145290 O\n0.167039 0.078880 0.032328 O\n0.789843 0.622529 0.312586 O\n0.167039 0.421120 0.032328 O\n0.347657 0.420462 0.443429 O\n0.665677 0.568649 0.072139 O\n0.960281 0.062480 0.854710 O\n0.919601 0.250000 0.828675 O\n0.856516 0.927461 0.471169 O\n0.165677 0.568649 0.427861 O\n0.539719 0.937520 0.354710 O\n0.960281 0.437520 0.854710 O\n0.356516 0.572539 0.028831 O\n0.700430 0.380755 0.306138 O\n0.045785 0.937559 0.654276 O\n0.889507 0.118819 0.211435 O\n0.334323 0.068649 0.927861 O\n0.080399 0.750000 0.171325 O\n0.347657 0.079538 0.443429 O\n0.889507 0.381181 0.211435 O\n0.834323 0.068649 0.572139 O\n0.460281 0.062480 0.645290 O\n0.545785 0.937559 0.845724 O\n0.210157 0.377471 0.687414 O\n0.847657 0.420462 0.056571 O\n0.515091 0.250000 0.893923 O\n0.299570 0.619245 0.693862 O\n0.152343 0.920462 0.943429 O\n0.667039 0.078880 0.467672 O\n0.904945 0.380462 0.720307 O\n0.595055 0.880462 0.220307 O\n0.610493 0.618819 0.711435 O\n0.710157 0.377471 0.812586 O\n0.904945 0.119538 0.720307 O\n0.652343 0.579538 0.556571 O\n0.976920 0.750000 0.895266 O\n0.143484 0.427461 0.528831 O\n0.210157 0.122529 0.687414 O\n0.667039 0.421120 0.467672 O\n0.799570 0.619245 0.806138 O\n0.404945 0.380462 0.779693 O\n0.954215 0.437559 0.345724 O\n0.095055 0.619538 0.279693 O\n0.643484 0.427461 0.971169 O\n0.665677 0.931351 0.072139 O\n0.389507 0.118819 0.288565 O\n0.908311 0.250000 0.319756 O\n0.091689 0.750000 0.680244 O\n0.404945 0.119538 0.779693 O\n0.200430 0.380755 0.193862 O\n0.200430 0.119245 0.193862 O\n0.419601 0.250000 0.671325 O\n",
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"elements": [
"K",
"Mo",
"P",
"O"
],
"chemical_system": "K-Mo-O-P",
"density": 3.2462527316530405,
"density_atomic": 0.06820977508814977,
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"formula_full": "K8 Mo16 P24 O96",
"formula_reduced": "KMo2(PO4)3",
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"updated_at": "2021-11-28T01:38:21.637000Z",
"spacegroup": 62
},
{
"id": "mp-1099799",
"created_at": "2022-09-04T14:45:29.582935Z",
"structure_string": "Sr16 Ca16 Ti4 Mn28 O80\n1.0\n-0.007829 -0.007498 11.043066\n11.233300 -0.006289 -0.007877\n-5.620583 15.708383 -5.527803\nSr Ca Ti Mn O\n16 16 4 28 80\ndirect\n0.309673 0.561219 0.610491 Sr\n0.806735 0.058112 0.607914 Sr\n0.806978 0.560751 0.610336 Sr\n0.197502 0.439133 0.388852 Sr\n0.199446 0.440611 0.891086 Sr\n0.697231 0.439379 0.388482 Sr\n0.698454 0.938238 0.387926 Sr\n0.698079 0.938965 0.889819 Sr\n0.058798 0.297257 0.608796 Sr\n0.059906 0.801385 0.609965 Sr\n0.558404 0.300579 0.610208 Sr\n0.557169 0.799517 0.609157 Sr\n0.446678 0.199628 0.388835 Sr\n0.446751 0.202437 0.888371 Sr\n0.948692 0.197509 0.388144 Sr\n0.946943 0.201429 0.889283 Sr\n0.305657 0.065815 0.109107 Ca\n0.305690 0.060044 0.603822 Ca\n0.310528 0.566352 0.109999 Ca\n0.805824 0.067816 0.109872 Ca\n0.803585 0.562622 0.110986 Ca\n0.198816 0.934892 0.393528 Ca\n0.195997 0.935655 0.891335 Ca\n0.695477 0.434825 0.892398 Ca\n0.055920 0.292578 0.108846 Ca\n0.059337 0.795124 0.109570 Ca\n0.555979 0.295388 0.107753 Ca\n0.551227 0.793168 0.109018 Ca\n0.447766 0.706249 0.393660 Ca\n0.442370 0.701328 0.891854 Ca\n0.951471 0.706767 0.393100 Ca\n0.950333 0.705878 0.893861 Ca\n0.008224 0.000167 0.002954 Ti\n0.006525 0.504425 0.005123 Ti\n0.502684 0.998832 0.999455 Ti\n0.754077 0.748568 0.002077 Ti\n0.006092 0.996651 0.497747 Mn\n0.003670 0.500257 0.498596 Mn\n0.503078 0.998723 0.498592 Mn\n0.506010 0.500583 0.002295 Mn\n0.504477 0.501310 0.499474 Mn\n0.255933 0.251532 0.002875 Mn\n0.254104 0.248061 0.497895 Mn\n0.255586 0.752150 0.001985 Mn\n0.255142 0.750234 0.498699 Mn\n0.756407 0.252069 0.003167 Mn\n0.754411 0.249654 0.499542 Mn\n0.754910 0.748166 0.498725 Mn\n0.108164 0.091162 0.246859 Mn\n0.112120 0.095028 0.749651 Mn\n0.109634 0.599035 0.248875 Mn\n0.111094 0.599681 0.750692 Mn\n0.607138 0.092900 0.244340 Mn\n0.606595 0.098301 0.747281 Mn\n0.608982 0.595596 0.248868 Mn\n0.614498 0.598690 0.754806 Mn\n0.357585 0.405317 0.248844 Mn\n0.364175 0.403023 0.750805 Mn\n0.356387 0.901662 0.250102 Mn\n0.361201 0.904047 0.750316 Mn\n0.860165 0.405333 0.249472 Mn\n0.861296 0.407682 0.755701 Mn\n0.860859 0.899521 0.245951 Mn\n0.866296 0.902101 0.751664 Mn\n0.127849 0.116351 0.491485 O\n0.127025 0.118514 0.990904 O\n0.120786 0.623449 0.488472 O\n0.121820 0.625380 0.990290 O\n0.623307 0.121046 0.492101 O\n0.625204 0.120326 0.994396 O\n0.621100 0.622478 0.488316 O\n0.627859 0.623415 0.988299 O\n0.134109 0.384236 0.015256 O\n0.132217 0.377108 0.506654 O\n0.137445 0.881425 0.013599 O\n0.136613 0.880568 0.507918 O\n0.640456 0.378270 0.013784 O\n0.630544 0.378300 0.505205 O\n0.639078 0.879794 0.015958 O\n0.628383 0.874328 0.503187 O\n0.371469 0.114658 0.490628 O\n0.374424 0.113455 0.991325 O\n0.375215 0.621290 0.487778 O\n0.374781 0.628188 0.993059 O\n0.877203 0.118086 0.492610 O\n0.877944 0.119903 0.993903 O\n0.875264 0.621142 0.489211 O\n0.875789 0.617818 0.987358 O\n0.383545 0.379853 0.014666 O\n0.381953 0.379414 0.506805 O\n0.387939 0.882998 0.014235 O\n0.381116 0.882432 0.507549 O\n0.885938 0.387774 0.013906 O\n0.881889 0.379888 0.506053 O\n0.890844 0.883770 0.015120 O\n0.884165 0.876516 0.504442 O\n0.081762 0.091578 0.128352 O\n0.080449 0.080964 0.633613 O\n0.074627 0.596994 0.127325 O\n0.073034 0.585077 0.634105 O\n0.577445 0.091792 0.130034 O\n0.573498 0.083335 0.631508 O\n0.581133 0.598197 0.137302 O\n0.575309 0.585210 0.633251 O\n0.437752 0.414854 0.363423 O\n0.444850 0.411797 0.864917 O\n0.439559 0.910541 0.365382 O\n0.450932 0.907480 0.875424 O\n0.938178 0.414918 0.364511 O\n0.946079 0.415535 0.872448 O\n0.947857 0.906260 0.367297 O\n0.950303 0.908494 0.874490 O\n0.334802 0.289007 0.140226 O\n0.326580 0.293980 0.635733 O\n0.329440 0.789078 0.139999 O\n0.321646 0.792822 0.628444 O\n0.838345 0.291376 0.140536 O\n0.825868 0.305469 0.640208 O\n0.832154 0.778470 0.125820 O\n0.823677 0.796988 0.630414 O\n0.188264 0.199422 0.365169 O\n0.189422 0.204733 0.862107 O\n0.198343 0.710849 0.369407 O\n0.195514 0.711760 0.861885 O\n0.686128 0.193357 0.359249 O\n0.687730 0.208096 0.860884 O\n0.693501 0.696959 0.363876 O\n0.706066 0.713267 0.875441 O\n0.424587 0.062245 0.241642 O\n0.427284 0.071260 0.743661 O\n0.429721 0.572331 0.248650 O\n0.432964 0.571094 0.758403 O\n0.924491 0.067340 0.240573 O\n0.937298 0.069643 0.750241 O\n0.924112 0.568433 0.248550 O\n0.938384 0.574502 0.759117 O\n0.179504 0.424545 0.240927 O\n0.185705 0.438379 0.751218 O\n0.178840 0.921659 0.248440 O\n0.183344 0.936418 0.759573 O\n0.674644 0.426370 0.240752 O\n0.686278 0.430708 0.758755 O\n0.673833 0.929284 0.240480 O\n0.686556 0.943842 0.751965 O\n",
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"elements": [
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"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.307729601256873,
"density_atomic": 0.0739307553020124,
"volume": 1947.768549255986,
"volume_molar": 8.145650258000376,
"formula_full": "Sr16 Ca16 Ti4 Mn28 O80",
"formula_reduced": "Sr4Ca4TiMn7O20",
"formula_anonymous": "AB4C4D7E20",
"energy": -1129.13615259,
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"updated_at": "2021-11-28T01:37:01.597000Z",
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},
{
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0.522167 H\n0.786246 0.438797 0.477833 H\n0.713754 0.561203 0.977833 H\n0.213754 0.938797 0.022167 H\n0.708884 0.064615 0.521853 H\n0.208884 0.435385 0.478147 H\n0.291116 0.564615 0.978147 H\n0.791116 0.935385 0.021853 H\n0.291116 0.935385 0.478147 H\n0.791116 0.564615 0.521853 H\n0.708884 0.435385 0.021853 H\n0.208884 0.064615 0.978147 H\n0.521966 0.211763 0.565415 H\n0.021966 0.288237 0.434585 H\n0.478034 0.711763 0.934585 H\n0.978034 0.788237 0.065415 H\n0.478034 0.788237 0.434585 H\n0.978034 0.711763 0.565415 H\n0.521966 0.288237 0.065415 H\n0.021966 0.211763 0.934585 H\n0.473637 0.208166 0.441548 H\n0.973637 0.291834 0.558452 H\n0.526363 0.708166 0.058452 H\n0.026363 0.791834 0.941548 H\n0.526363 0.791834 0.558452 H\n0.026363 0.708166 0.441548 H\n0.473637 0.291834 0.941548 H\n0.973637 0.208166 0.058452 H\n0.438745 0.025777 0.286577 H\n0.938745 0.474223 0.713423 H\n0.561255 0.525777 0.213423 H\n0.061255 0.974223 0.786577 H\n0.561255 0.974223 0.713423 H\n0.061255 0.525777 0.286577 H\n0.438745 0.474223 0.786577 H\n0.938745 0.025777 0.213423 H\n0.561406 0.976872 0.289637 H\n0.061406 0.523128 0.710363 H\n0.438594 0.476872 0.210363 H\n0.938594 0.023128 0.789637 H\n0.438594 0.023128 0.710363 H\n0.938594 0.476872 0.289637 H\n0.561406 0.523128 0.789637 H\n0.061406 0.976872 0.210363 H\n0.826533 0.327151 0.171546 S\n0.326533 0.172849 0.828454 S\n0.173467 0.827151 0.328454 S\n0.673467 0.672849 0.671546 S\n0.173467 0.672849 0.828454 S\n0.673467 0.827151 0.171546 S\n0.826533 0.172849 0.671546 S\n0.326533 0.327151 0.328454 S\n0.757801 0.259532 0.243436 O\n0.257801 0.240468 0.756564 O\n0.242199 0.759532 0.256564 O\n0.742199 0.740468 0.743436 O\n0.242199 0.740468 0.756564 O\n0.742199 0.759532 0.243436 O\n0.757801 0.240468 0.743436 O\n0.257801 0.259532 0.256564 O\n0.778448 0.331606 0.061813 O\n0.278448 0.168394 0.938187 O\n0.221552 0.831606 0.438187 O\n0.721552 0.668394 0.561813 O\n0.221552 0.668394 0.938187 O\n0.721552 0.831606 0.061813 O\n0.778448 0.168394 0.561813 O\n0.278448 0.331606 0.438187 O\n0.936658 0.280404 0.164324 O\n0.436658 0.219596 0.835676 O\n0.063342 0.780404 0.335676 O\n0.563342 0.719596 0.664324 O\n0.063342 0.719596 0.835676 O\n0.563342 0.780404 0.164324 O\n0.936658 0.219596 0.664324 O\n0.436658 0.280404 0.335676 O\n0.834267 0.438570 0.215820 O\n0.334267 0.061430 0.784180 O\n0.165733 0.938570 0.284180 O\n0.665733 0.561430 0.715820 O\n0.165733 0.561430 0.784180 O\n0.665733 0.938570 0.215820 O\n0.834267 0.061430 0.715820 O\n0.334267 0.438570 0.284180 O\n0.553582 0.207362 0.159744 O\n0.053582 0.292638 0.840256 O\n0.446418 0.707362 0.340256 O\n0.946418 0.792638 0.659744 O\n0.446418 0.792638 0.840256 O\n0.946418 0.707362 0.159744 O\n0.553582 0.292638 0.659744 O\n0.053582 0.207362 0.340256 O\n0.840851 0.054661 0.292885 O\n0.340851 0.445339 0.707115 O\n0.159149 0.554661 0.207115 O\n0.659149 0.945339 0.792885 O\n0.159149 0.945339 0.707115 O\n0.659149 0.554661 0.292885 O\n0.840851 0.445339 0.792885 O\n0.340851 0.054661 0.207115 O\n0.706973 0.344524 0.447181 O\n0.206973 0.155476 0.552819 O\n0.293027 0.844524 0.052819 O\n0.793027 0.655476 0.947181 O\n0.293027 0.655476 0.552819 O\n0.793027 0.844524 0.447181 O\n0.706973 0.155476 0.947181 O\n0.206973 0.344524 0.052819 O\n0.664995 0.001250 0.498714 O\n0.164995 0.498750 0.501286 O\n0.335005 0.501250 0.001286 O\n0.835005 0.998750 0.998714 O\n0.335005 0.998750 0.501286 O\n0.835005 0.501250 0.498714 O\n0.664995 0.498750 0.998714 O\n0.164995 0.001250 0.001286 O\n0.495962 0.163659 0.504605 O\n0.995962 0.336341 0.495395 O\n0.504038 0.663659 0.995395 O\n0.004038 0.836341 0.004605 O\n0.504038 0.836341 0.495395 O\n0.004038 0.663659 0.504605 O\n0.495962 0.336341 0.004605 O\n0.995962 0.163659 0.995395 O\n0.500305 0.002628 0.334743 O\n0.000305 0.497372 0.665257 O\n0.499695 0.502628 0.165257 O\n0.999695 0.997372 0.834743 O\n0.499695 0.997372 0.665257 O\n0.999695 0.502628 0.334743 O\n0.500305 0.497372 0.834743 O\n0.000305 0.002628 0.165257 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Ti",
"H",
"S",
"O"
],
"chemical_system": "Cs-H-O-S-Ti",
"density": 2.0239832739859422,
"density_atomic": 0.09931710115098605,
"volume": 1933.2018129296132,
"volume_molar": 6.063548664036104,
"formula_full": "Cs4 Ti4 H96 S8 O80",
"formula_reduced": "CsTiH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1082.97074194,
"energy_per_atom": -5.640472614270833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1028.01074194,
"band_gap": 0.0857000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0001992,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.598000Z",
"spacegroup": 61
}
]
}