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{
"id": "mp-1196754",
"created_at": "2022-09-04T14:44:20.887797Z",
"structure_string": "Rb16 Mo20 H16 Se8 O92\n1.0\n24.194657 0.000000 0.000000\n0.000000 10.359551 0.000000\n0.000000 5.940021 10.021182\nRb Mo H Se O\n16 20 16 8 92\ndirect\n0.891502 0.856580 0.048765 Rb\n0.608498 0.856580 0.548765 Rb\n0.108498 0.143420 0.951235 Rb\n0.391502 0.143420 0.451235 Rb\n0.754361 0.591100 0.975790 Rb\n0.745639 0.591100 0.475790 Rb\n0.245639 0.408900 0.024210 Rb\n0.254361 0.408900 0.524210 Rb\n0.577347 0.635583 0.287058 Rb\n0.922653 0.635583 0.787058 Rb\n0.422653 0.364417 0.712942 Rb\n0.077347 0.364417 0.212942 Rb\n0.537143 0.322317 0.178989 Rb\n0.962857 0.322317 0.678989 Rb\n0.462857 0.677683 0.821011 Rb\n0.037143 0.677683 0.321011 Rb\n0.604485 0.794539 0.915328 Mo\n0.895515 0.794539 0.415328 Mo\n0.395515 0.205461 0.084672 Mo\n0.104485 0.205461 0.584672 Mo\n0.708269 0.915161 0.040100 Mo\n0.791731 0.915161 0.540100 Mo\n0.291731 0.084839 0.959900 Mo\n0.208269 0.084839 0.459900 Mo\n0.696082 0.299645 0.899649 Mo\n0.803918 0.299645 0.399649 Mo\n0.303918 0.700355 0.100351 Mo\n0.196082 0.700355 0.600351 Mo\n0.587000 0.426505 0.675951 Mo\n0.913000 0.426505 0.175951 Mo\n0.413000 0.573495 0.324049 Mo\n0.087000 0.573495 0.824049 Mo\n0.539887 0.139766 0.633577 Mo\n0.960113 0.139766 0.133577 Mo\n0.460113 0.860234 0.366423 Mo\n0.039887 0.860234 0.866423 Mo\n0.848629 0.167068 0.765987 H\n0.651371 0.167068 0.265987 H\n0.151371 0.832932 0.234013 H\n0.348629 0.832932 0.734013 H\n0.854134 0.047031 0.725712 H\n0.645866 0.047031 0.225712 H\n0.145866 0.952969 0.274288 H\n0.354134 0.952969 0.774288 H\n0.628988 0.286071 0.404469 H\n0.871012 0.286071 0.904469 H\n0.371012 0.713929 0.595531 H\n0.128988 0.713929 0.095531 H\n0.672824 0.386323 0.298100 H\n0.827176 0.386323 0.798100 H\n0.327176 0.613677 0.701900 H\n0.172824 0.613677 0.201900 H\n0.687430 0.139065 0.686210 Se\n0.812570 0.139065 0.186210 Se\n0.312570 0.860935 0.313790 Se\n0.187430 0.860935 0.813790 Se\n0.567215 0.088064 0.982696 Se\n0.932785 0.088064 0.482696 Se\n0.432785 0.911936 0.017304 Se\n0.067215 0.911936 0.517304 Se\n0.634750 0.141156 0.588367 O\n0.865250 0.141156 0.088367 O\n0.365250 0.858844 0.411633 O\n0.134750 0.858844 0.911633 O\n0.672041 0.291353 0.705024 O\n0.827959 0.291353 0.205024 O\n0.327959 0.708647 0.294976 O\n0.172041 0.708647 0.794976 O\n0.872757 0.086847 0.775726 O\n0.627243 0.086847 0.275726 O\n0.127243 0.913153 0.224274 O\n0.372757 0.913153 0.724274 O\n0.667606 0.986420 0.842828 O\n0.832394 0.986420 0.342828 O\n0.332394 0.013580 0.157172 O\n0.167606 0.013580 0.657172 O\n0.556196 0.912142 0.012854 O\n0.943804 0.912142 0.512854 O\n0.443804 0.087858 0.987146 O\n0.056196 0.087858 0.487146 O\n0.638016 0.087566 0.012645 O\n0.861984 0.087566 0.512645 O\n0.361984 0.912434 0.987355 O\n0.138016 0.912434 0.487355 O\n0.563523 0.189542 0.806110 O\n0.936477 0.189542 0.306110 O\n0.436477 0.810458 0.193890 O\n0.063523 0.810458 0.693890 O\n0.699598 0.306632 0.046113 O\n0.800402 0.306632 0.546113 O\n0.300402 0.693368 0.953887 O\n0.199598 0.693368 0.453887 O\n0.737739 0.121141 0.944653 O\n0.762261 0.121141 0.444653 O\n0.262261 0.878859 0.055347 O\n0.237739 0.878859 0.555347 O\n0.559722 0.931451 0.761619 O\n0.940278 0.931451 0.261619 O\n0.440278 0.068549 0.238381 O\n0.059722 0.068549 0.738381 O\n0.557003 0.350895 0.564535 O\n0.942997 0.350895 0.064535 O\n0.442997 0.649105 0.435465 O\n0.057003 0.649105 0.935465 O\n0.623108 0.578189 0.545559 O\n0.876892 0.578189 0.045559 O\n0.376892 0.421811 0.454441 O\n0.123108 0.421811 0.954441 O\n0.654033 0.762049 0.060949 O\n0.845967 0.762049 0.560949 O\n0.345967 0.237951 0.939051 O\n0.154033 0.237951 0.439051 O\n0.534442 0.141202 0.483503 O\n0.965558 0.141202 0.983503 O\n0.465558 0.858798 0.516497 O\n0.034442 0.858798 0.016497 O\n0.556602 0.649621 0.007170 O\n0.943398 0.649621 0.507170 O\n0.443398 0.350379 0.992830 O\n0.056602 0.350379 0.492830 O\n0.528635 0.510522 0.698705 O\n0.971365 0.510522 0.198705 O\n0.471365 0.489478 0.301295 O\n0.028635 0.489478 0.801295 O\n0.625386 0.398989 0.833575 O\n0.874614 0.398989 0.333575 O\n0.374614 0.601011 0.166425 O\n0.125386 0.601011 0.666425 O\n0.644052 0.719471 0.838343 O\n0.855948 0.719471 0.338343 O\n0.355948 0.280529 0.161657 O\n0.144052 0.280529 0.661657 O\n0.470474 0.134334 0.677013 O\n0.029526 0.134334 0.177013 O\n0.529526 0.865666 0.322987 O\n0.970474 0.865666 0.822987 O\n0.745944 0.433898 0.799170 O\n0.754056 0.433898 0.299170 O\n0.254056 0.566102 0.200830 O\n0.245944 0.566102 0.700830 O\n0.768648 0.835549 0.021761 O\n0.731352 0.835549 0.521761 O\n0.231352 0.164451 0.978239 O\n0.268648 0.164451 0.478239 O\n0.708867 0.868342 0.206970 O\n0.791133 0.868342 0.706970 O\n0.291133 0.131658 0.793030 O\n0.208867 0.131658 0.293030 O\n0.633433 0.360010 0.308611 O\n0.866567 0.360010 0.808611 O\n0.366567 0.639990 0.691389 O\n0.133433 0.639990 0.191389 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Rb",
"Mo",
"H",
"Se",
"O"
],
"chemical_system": "H-Mo-O-Rb-Se",
"density": 3.573952122092021,
"density_atomic": 0.060515166965994835,
"volume": 2511.7670101680965,
"volume_molar": 9.951456902339888,
"formula_full": "Rb16 Mo20 H16 Se8 O92",
"formula_reduced": "Rb4Mo5H4Se2O23",
"formula_anonymous": "A2B4C4D5E23",
"energy": -1050.48622888,
"energy_per_atom": -6.911093611052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -923.24222888,
"band_gap": 2.9553,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0131189,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.628000Z",
"spacegroup": 14
},
{
"id": "mp-651434",
"created_at": "2022-09-04T14:44:22.079801Z",
"structure_string": "K16 Mn16 Mo24 O96\n1.0\n10.894561 0.000000 0.000000\n0.000000 12.481288 0.000000\n0.000000 0.000000 18.351980\nK Mn Mo O\n16 16 24 96\ndirect\n0.250000 0.500000 0.943955 K\n0.000000 0.496580 0.750000 K\n0.274564 0.151201 0.462060 K\n0.274564 0.848799 0.962060 K\n0.774564 0.151201 0.537940 K\n0.225436 0.151201 0.962060 K\n0.750000 0.500000 0.556045 K\n0.250000 0.500000 0.443955 K\n0.000000 0.503420 0.250000 K\n0.500000 0.496580 0.250000 K\n0.725436 0.151201 0.037940 K\n0.500000 0.503420 0.750000 K\n0.225436 0.848799 0.462060 K\n0.750000 0.500000 0.056045 K\n0.725436 0.848799 0.537940 K\n0.774564 0.848799 0.037940 K\n0.000000 0.833096 0.250000 Mn\n0.500000 0.833096 0.750000 Mn\n0.750000 0.000000 0.714249 Mn\n0.084481 0.324312 0.097040 Mn\n0.000000 0.166904 0.750000 Mn\n0.250000 0.000000 0.785751 Mn\n0.415519 0.675688 0.097040 Mn\n0.500000 0.166904 0.250000 Mn\n0.084481 0.675688 0.597040 Mn\n0.584481 0.675688 0.402960 Mn\n0.584481 0.324312 0.902960 Mn\n0.750000 0.000000 0.214249 Mn\n0.250000 0.000000 0.285751 Mn\n0.415519 0.324312 0.597040 Mn\n0.915519 0.324312 0.402960 Mn\n0.915519 0.675688 0.902960 Mn\n0.219783 0.699567 0.795227 Mo\n0.424053 0.356515 0.087113 Mo\n0.780217 0.699567 0.704773 Mo\n0.547096 0.022796 0.884086 Mo\n0.280217 0.300433 0.795227 Mo\n0.547096 0.977204 0.384086 Mo\n0.075947 0.356515 0.587113 Mo\n0.924053 0.356515 0.912887 Mo\n0.075947 0.643485 0.087113 Mo\n0.424053 0.643485 0.587113 Mo\n0.952904 0.022796 0.384086 Mo\n0.047096 0.022796 0.115914 Mo\n0.575947 0.356515 0.412887 Mo\n0.047096 0.977204 0.615914 Mo\n0.575947 0.643485 0.912887 Mo\n0.219783 0.300433 0.295227 Mo\n0.719783 0.699567 0.204773 Mo\n0.280217 0.699567 0.295227 Mo\n0.924053 0.643485 0.412887 Mo\n0.952904 0.977204 0.884086 Mo\n0.452904 0.977204 0.115914 Mo\n0.452904 0.022796 0.615914 Mo\n0.719783 0.300433 0.704773 Mo\n0.780217 0.300433 0.204773 Mo\n0.059250 0.501244 0.101525 O\n0.772709 0.662744 0.450237 O\n0.803391 0.172554 0.702319 O\n0.392250 0.025630 0.203071 O\n0.036255 0.682945 0.479420 O\n0.392729 0.847306 0.094642 O\n0.618023 0.975003 0.126154 O\n0.938771 0.716355 0.328377 O\n0.463745 0.317055 0.479420 O\n0.675881 0.402416 0.180455 O\n0.606710 0.301484 0.633161 O\n0.803391 0.827446 0.202319 O\n0.892729 0.152694 0.405358 O\n0.824119 0.402416 0.680455 O\n0.648770 0.669143 0.290730 O\n0.559250 0.498756 0.398475 O\n0.088865 0.068784 0.546820 O\n0.536255 0.317055 0.020580 O\n0.963745 0.317055 0.520580 O\n0.561229 0.716355 0.828377 O\n0.411135 0.931216 0.546820 O\n0.324119 0.597584 0.819545 O\n0.393290 0.301484 0.866839 O\n0.588865 0.068784 0.453180 O\n0.963745 0.682945 0.020580 O\n0.036255 0.317055 0.979420 O\n0.851230 0.669143 0.790730 O\n0.911135 0.068784 0.953180 O\n0.607271 0.152694 0.905358 O\n0.175881 0.597584 0.319545 O\n0.227291 0.337256 0.549763 O\n0.648770 0.330857 0.790730 O\n0.324119 0.402416 0.319545 O\n0.881977 0.024997 0.126154 O\n0.196609 0.827446 0.297681 O\n0.381977 0.975003 0.373846 O\n0.175881 0.402416 0.819545 O\n0.196609 0.172554 0.797681 O\n0.061229 0.716355 0.171623 O\n0.893290 0.301484 0.133161 O\n0.107750 0.974370 0.203071 O\n0.727291 0.337256 0.450237 O\n0.536255 0.682945 0.520580 O\n0.106710 0.301484 0.366839 O\n0.881977 0.975003 0.626154 O\n0.893290 0.698516 0.633161 O\n0.061229 0.283645 0.671623 O\n0.351230 0.330857 0.709270 O\n0.107271 0.152694 0.094642 O\n0.911135 0.931216 0.453180 O\n0.940750 0.501244 0.398475 O\n0.607271 0.847306 0.405358 O\n0.588865 0.931216 0.953180 O\n0.148770 0.330857 0.209270 O\n0.727291 0.662744 0.950237 O\n0.393290 0.698516 0.366839 O\n0.411135 0.068784 0.046820 O\n0.772709 0.337256 0.950237 O\n0.938771 0.283645 0.828377 O\n0.303391 0.827446 0.797681 O\n0.107271 0.847306 0.594642 O\n0.892250 0.025630 0.796929 O\n0.303391 0.172554 0.297681 O\n0.118023 0.024997 0.373846 O\n0.148770 0.669143 0.709270 O\n0.438771 0.283645 0.171623 O\n0.463745 0.682945 0.979420 O\n0.272709 0.337256 0.049763 O\n0.607750 0.974370 0.796929 O\n0.088865 0.931216 0.046820 O\n0.392250 0.974370 0.703071 O\n0.440750 0.498756 0.101525 O\n0.440750 0.501244 0.601525 O\n0.559250 0.501244 0.898475 O\n0.606710 0.698516 0.133161 O\n0.392729 0.152694 0.594642 O\n0.607750 0.025630 0.296929 O\n0.696609 0.827446 0.702319 O\n0.940750 0.498756 0.898475 O\n0.118023 0.975003 0.873846 O\n0.106710 0.698516 0.866839 O\n0.272709 0.662744 0.549763 O\n0.851230 0.330857 0.290730 O\n0.696609 0.172554 0.202319 O\n0.059250 0.498756 0.601525 O\n0.824119 0.597584 0.180455 O\n0.107750 0.025630 0.703071 O\n0.381977 0.024997 0.873846 O\n0.892729 0.847306 0.905358 O\n0.227291 0.662744 0.049763 O\n0.351230 0.669143 0.209270 O\n0.675881 0.597584 0.680455 O\n0.438771 0.716355 0.671623 O\n0.561229 0.283645 0.328377 O\n0.618023 0.024997 0.626154 O\n0.892250 0.974370 0.296929 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"K",
"Mn",
"Mo",
"O"
],
"chemical_system": "K-Mn-Mo-O",
"density": 3.555404569490222,
"density_atomic": 0.06091040979026426,
"volume": 2495.4683530022025,
"volume_molar": 9.886882686779364,
"formula_full": "K16 Mn16 Mo24 O96",
"formula_reduced": "K2Mn2(MoO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -1224.0378715000002,
"energy_per_atom": -8.052880733552632,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1054.5498715,
"band_gap": 3.0261,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0004988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.016000Z",
"spacegroup": 54
},
{
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"structure_string": "Na24 Mg8 B40 O80\n1.0\n7.904727 0.000000 0.000000\n0.000000 12.387769 0.000000\n0.000000 0.000000 18.325738\nNa Mg B O\n24 8 40 80\ndirect\n0.169808 0.915370 0.420115 Na\n0.690499 0.647771 0.253250 Na\n0.169808 0.584630 0.920115 Na\n0.830192 0.415370 0.079885 Na\n0.330192 0.415370 0.420115 Na\n0.830192 0.084630 0.579885 Na\n0.708608 0.572515 0.932211 Na\n0.791392 0.072515 0.932211 Na\n0.791392 0.427485 0.432211 Na\n0.809501 0.352229 0.753250 Na\n0.309501 0.147771 0.246750 Na\n0.190499 0.852229 0.746750 Na\n0.291392 0.427485 0.067789 Na\n0.809501 0.147771 0.253250 Na\n0.208608 0.927485 0.067789 Na\n0.669808 0.584630 0.579885 Na\n0.690499 0.852229 0.753250 Na\n0.291392 0.072515 0.567789 Na\n0.669808 0.915370 0.079885 Na\n0.330192 0.084630 0.920115 Na\n0.309501 0.352229 0.746750 Na\n0.190499 0.647771 0.246750 Na\n0.708608 0.927485 0.432211 Na\n0.208608 0.572515 0.567789 Na\n0.915942 0.821798 0.902222 Mg\n0.415942 0.821798 0.597778 Mg\n0.084058 0.178202 0.097778 Mg\n0.415942 0.678202 0.097778 Mg\n0.915942 0.678202 0.402222 Mg\n0.584058 0.321798 0.902222 Mg\n0.584058 0.178202 0.402222 Mg\n0.084058 0.321798 0.597778 Mg\n0.231763 0.172988 0.427498 B\n0.078526 0.653429 0.073410 B\n0.488278 0.475616 0.195969 B\n0.554417 0.349694 0.296029 B\n0.554417 0.150306 0.796029 B\n0.054417 0.150306 0.703971 B\n0.011722 0.975616 0.195969 B\n0.945583 0.849694 0.296029 B\n0.559407 0.282526 0.163931 B\n0.731763 0.327012 0.572502 B\n0.559407 0.217474 0.663931 B\n0.421474 0.346571 0.573410 B\n0.988278 0.024384 0.804031 B\n0.268237 0.672988 0.427498 B\n0.445583 0.650306 0.703971 B\n0.078526 0.846571 0.573410 B\n0.731763 0.172988 0.072502 B\n0.511722 0.975616 0.304031 B\n0.921474 0.346571 0.926590 B\n0.511722 0.524384 0.804031 B\n0.578526 0.846571 0.926590 B\n0.440593 0.717474 0.836069 B\n0.054417 0.349694 0.203971 B\n0.231763 0.327012 0.927498 B\n0.940593 0.717474 0.663931 B\n0.988278 0.475616 0.304031 B\n0.768237 0.672988 0.072502 B\n0.421474 0.153429 0.073410 B\n0.945583 0.650306 0.796029 B\n0.921474 0.153429 0.426590 B\n0.578526 0.653429 0.426590 B\n0.940593 0.782526 0.163931 B\n0.268237 0.827012 0.927498 B\n0.440593 0.782526 0.336069 B\n0.488278 0.024384 0.695969 B\n0.445583 0.849694 0.203971 B\n0.011722 0.524384 0.695969 B\n0.768237 0.827012 0.572502 B\n0.059407 0.282526 0.336069 B\n0.059407 0.217474 0.836069 B\n0.537444 0.398216 0.144684 O\n0.719921 0.257312 0.631934 O\n0.620827 0.851502 0.540795 O\n0.379173 0.351502 0.959205 O\n0.068283 0.231456 0.756176 O\n0.585900 0.719307 0.365129 O\n0.721640 0.616342 0.457842 O\n0.081619 0.376435 0.954391 O\n0.081619 0.123565 0.454391 O\n0.914100 0.219307 0.365129 O\n0.120827 0.648498 0.459205 O\n0.278360 0.383658 0.542158 O\n0.918381 0.623565 0.045609 O\n0.280079 0.742688 0.368066 O\n0.431717 0.731456 0.756176 O\n0.576566 0.331564 0.367878 O\n0.510136 0.454037 0.271377 O\n0.219921 0.242688 0.368066 O\n0.574466 0.428636 0.823557 O\n0.568283 0.231456 0.743824 O\n0.778360 0.116342 0.457842 O\n0.489864 0.954037 0.228623 O\n0.414100 0.219307 0.134871 O\n0.425534 0.928636 0.676443 O\n0.620827 0.648498 0.040795 O\n0.221640 0.616342 0.042158 O\n0.931717 0.731456 0.743824 O\n0.879173 0.351502 0.540795 O\n0.925534 0.928636 0.823557 O\n0.431717 0.768544 0.256176 O\n0.120827 0.851502 0.959205 O\n0.576566 0.168436 0.867878 O\n0.037444 0.101784 0.855316 O\n0.989864 0.545963 0.771377 O\n0.010136 0.045963 0.728623 O\n0.278360 0.116342 0.042158 O\n0.221640 0.883658 0.542158 O\n0.931717 0.768544 0.243824 O\n0.085900 0.780693 0.634871 O\n0.962556 0.898216 0.144684 O\n0.085900 0.719307 0.134871 O\n0.010136 0.454037 0.228623 O\n0.510136 0.045963 0.771377 O\n0.074466 0.071364 0.176443 O\n0.068283 0.268544 0.256176 O\n0.462556 0.601784 0.855316 O\n0.923434 0.668436 0.867878 O\n0.585900 0.780693 0.865129 O\n0.074466 0.428636 0.676443 O\n0.423434 0.831564 0.132122 O\n0.537444 0.101784 0.644684 O\n0.076566 0.168436 0.632122 O\n0.425534 0.571364 0.176443 O\n0.923434 0.831564 0.367878 O\n0.721640 0.883658 0.957842 O\n0.219921 0.257312 0.868066 O\n0.568283 0.268544 0.243824 O\n0.581619 0.123565 0.045609 O\n0.379173 0.148498 0.459205 O\n0.037444 0.398216 0.355316 O\n0.780079 0.742688 0.131934 O\n0.574466 0.071364 0.323557 O\n0.780079 0.757312 0.631934 O\n0.076566 0.331564 0.132122 O\n0.581619 0.376435 0.545609 O\n0.879173 0.148498 0.040795 O\n0.418381 0.876435 0.954391 O\n0.423434 0.668436 0.632122 O\n0.778360 0.383658 0.957842 O\n0.462556 0.898216 0.355316 O\n0.719921 0.242688 0.131934 O\n0.414100 0.280693 0.634871 O\n0.489864 0.545963 0.728623 O\n0.925534 0.571364 0.323557 O\n0.918381 0.876435 0.545609 O\n0.914100 0.280693 0.865129 O\n0.962556 0.601784 0.644684 O\n0.989864 0.954037 0.271377 O\n0.418381 0.623565 0.454391 O\n0.280079 0.757312 0.868066 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Na",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-Na-O",
"density": 2.2750614751003244,
"density_atomic": 0.08470365306588631,
"volume": 1794.4916718263328,
"volume_molar": 7.109658842359147,
"formula_full": "Na24 Mg8 B40 O80",
"formula_reduced": "Na3Mg(BO2)5",
"formula_anonymous": "AB3C5D10",
"energy": -1126.42291014,
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"updated_at": "2021-11-28T01:35:57.104000Z",
"spacegroup": 61
},
{
"id": "mp-1247613",
"created_at": "2022-09-04T14:41:17.571278Z",
"structure_string": "Ca32 Mn28 Cr4 O88\n1.0\n10.853459 -0.031173 -0.084184\n-0.041456 15.516678 0.029834\n-0.081217 0.020366 10.849396\nCa Mn Cr O\n32 28 4 88\ndirect\n0.001738 0.106827 0.505177 Ca\n0.997174 0.111021 0.007886 Ca\n0.019683 0.628462 0.497810 Ca\n0.016382 0.629122 0.997105 Ca\n0.536826 0.126604 0.481793 Ca\n0.543245 0.127349 0.984608 Ca\n0.522306 0.624907 0.500502 Ca\n0.523689 0.624529 0.998184 Ca\n0.496920 0.390731 0.001595 Ca\n0.491398 0.391979 0.500609 Ca\n0.496264 0.857656 0.000017 Ca\n0.495461 0.858168 0.500476 Ca\n0.965737 0.386225 0.002051 Ca\n0.966645 0.387367 0.504241 Ca\n0.969201 0.872955 0.007789 Ca\n0.970892 0.873549 0.508538 Ca\n0.231710 0.394727 0.259113 Ca\n0.236318 0.398519 0.758068 Ca\n0.225408 0.873172 0.254004 Ca\n0.225758 0.872710 0.750532 Ca\n0.735475 0.387684 0.250494 Ca\n0.732609 0.386086 0.753840 Ca\n0.739984 0.862332 0.251386 Ca\n0.740378 0.862631 0.750532 Ca\n0.225148 0.115643 0.241222 Ca\n0.222941 0.110418 0.728647 Ca\n0.268919 0.630346 0.260698 Ca\n0.267999 0.630599 0.757489 Ca\n0.780707 0.115657 0.253141 Ca\n0.780659 0.122239 0.752879 Ca\n0.772353 0.625464 0.255849 Ca\n0.771294 0.625071 0.756671 Ca\n0.992578 0.994243 0.755580 Mn\n0.000969 0.502809 0.252383 Mn\n0.001185 0.502797 0.751129 Mn\n0.506177 0.986171 0.234372 Mn\n0.508131 0.986843 0.735116 Mn\n0.497841 0.504475 0.252567 Mn\n0.497879 0.503933 0.753624 Mn\n0.242708 0.996820 0.507150 Mn\n0.249154 0.510845 0.008530 Mn\n0.250036 0.503820 0.504313 Mn\n0.743785 0.997779 0.996709 Mn\n0.743447 0.998399 0.497270 Mn\n0.750185 0.503446 0.003734 Mn\n0.749133 0.503252 0.503276 Mn\n0.266202 0.243020 0.449763 Mn\n0.251392 0.754306 0.005516 Mn\n0.252031 0.751973 0.504764 Mn\n0.756025 0.249678 0.003861 Mn\n0.748434 0.251611 0.505468 Mn\n0.751172 0.747071 0.001782 Mn\n0.750999 0.746799 0.501667 Mn\n0.991668 0.255702 0.758705 Mn\n0.002521 0.750010 0.252351 Mn\n0.002351 0.749750 0.751018 Mn\n0.520983 0.255047 0.252470 Mn\n0.511313 0.253506 0.751264 Mn\n0.500006 0.746271 0.253289 Mn\n0.499926 0.746465 0.753817 Mn\n0.993056 0.993781 0.254242 Cr\n0.236419 0.995514 0.011439 Cr\n0.265209 0.231740 0.940053 Cr\n0.990560 0.254463 0.269172 Cr\n0.108622 0.778562 0.107068 O\n0.108479 0.776030 0.606344 O\n0.585052 0.258960 0.092008 O\n0.565119 0.256931 0.583046 O\n0.611265 0.763862 0.112600 O\n0.610747 0.764342 0.612426 O\n0.401232 0.192864 0.341307 O\n0.392141 0.181489 0.850793 O\n0.398163 0.728948 0.399678 O\n0.397787 0.729044 0.900293 O\n0.926523 0.236995 0.419082 O\n0.912839 0.237443 0.922276 O\n0.893561 0.728555 0.393200 O\n0.893367 0.730780 0.893376 O\n0.160815 0.251734 0.287429 O\n0.172530 0.247846 0.800577 O\n0.148732 0.734228 0.356168 O\n0.148451 0.736462 0.855700 O\n0.659405 0.222070 0.343898 O\n0.657002 0.226082 0.854292 O\n0.644367 0.725424 0.358729 O\n0.644234 0.725817 0.858900 O\n0.358390 0.775947 0.148820 O\n0.357382 0.773107 0.649465 O\n0.862934 0.276395 0.156912 O\n0.848350 0.275135 0.656285 O\n0.861042 0.769434 0.142675 O\n0.860389 0.769036 0.641740 O\n0.357838 0.482596 0.143873 O\n0.357486 0.485875 0.644271 O\n0.347459 0.999762 0.164445 O\n0.349865 0.996891 0.661607 O\n0.859126 0.481556 0.145617 O\n0.857844 0.480498 0.645398 O\n0.840447 0.977745 0.146562 O\n0.844421 0.979728 0.648489 O\n0.144393 0.011514 0.362097 O\n0.140500 0.016268 0.861920 O\n0.147754 0.521120 0.356086 O\n0.148531 0.518319 0.857878 O\n0.628965 0.028254 0.344276 O\n0.630781 0.030160 0.844274 O\n0.643261 0.520343 0.358014 O\n0.642470 0.518948 0.859251 O\n0.394958 0.519868 0.396794 O\n0.392206 0.515012 0.898735 O\n0.884633 0.015048 0.396570 O\n0.885327 0.016604 0.894686 O\n0.895319 0.520731 0.397080 O\n0.895266 0.517962 0.896496 O\n0.108446 0.475330 0.108001 O\n0.108908 0.477086 0.608365 O\n0.095813 0.980190 0.107639 O\n0.096968 0.982732 0.617157 O\n0.609980 0.485305 0.113276 O\n0.609407 0.483658 0.613570 O\n0.584556 0.992477 0.078126 O\n0.586400 0.991757 0.579439 O\n0.009692 0.381278 0.295192 O\n0.015125 0.377829 0.788200 O\n0.004260 0.870224 0.295512 O\n0.002195 0.873530 0.793055 O\n0.496927 0.376606 0.281040 O\n0.489346 0.376697 0.782459 O\n0.516134 0.869871 0.288899 O\n0.515899 0.870524 0.789149 O\n0.484855 0.626195 0.210879 O\n0.486241 0.626455 0.714377 O\n0.996479 0.127692 0.222733 O\n0.997668 0.130380 0.718458 O\n0.995014 0.625625 0.211387 O\n0.995442 0.625578 0.714309 O\n0.222933 0.137444 0.030894 O\n0.232693 0.129249 0.520647 O\n0.235310 0.634711 0.044070 O\n0.237468 0.629383 0.541544 O\n0.751233 0.124688 0.040315 O\n0.746861 0.126073 0.538302 O\n0.746726 0.624576 0.039248 O\n0.744449 0.624156 0.541408 O\n0.272830 0.364766 0.478395 O\n0.289491 0.332209 0.006044 O\n0.281820 0.881588 0.464487 O\n0.282008 0.883583 0.962411 O\n0.747711 0.376210 0.465825 O\n0.748163 0.375651 0.969965 O\n0.747138 0.873032 0.465676 O\n0.745400 0.873963 0.964448 O\n",
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"elements": [
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"Cr",
"O"
],
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"density": 4.032422842043693,
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"volume": 1827.0161907924874,
"volume_molar": 7.238518862994326,
"formula_full": "Ca32 Mn28 Cr4 O88",
"formula_reduced": "Ca8Mn7CrO22",
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"energy": -1179.29118481,
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"updated_at": "2021-11-28T01:35:16.971000Z",
"spacegroup": 1
},
{
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"structure_string": "Rb16 Er7 Ti9 P24 O96\n1.0\n10.332758 -0.007111 -0.003800\n-0.007074 10.324044 0.004975\n-0.007601 0.009969 20.639447\nRb Er Ti P O\n16 7 9 24 96\ndirect\n0.043679 0.458084 0.269867 Rb\n0.041733 0.456509 0.771813 Rb\n0.179330 0.179815 0.090356 Rb\n0.182102 0.181610 0.588352 Rb\n0.320402 0.820667 0.342047 Rb\n0.321479 0.819005 0.839747 Rb\n0.458364 0.541863 0.021305 Rb\n0.460726 0.545905 0.521741 Rb\n0.542365 0.043260 0.228151 Rb\n0.543597 0.042079 0.729645 Rb\n0.679238 0.320722 0.910482 Rb\n0.680937 0.319169 0.410358 Rb\n0.821359 0.680839 0.160585 Rb\n0.819989 0.679010 0.657722 Rb\n0.957782 0.954257 0.478070 Rb\n0.958059 0.957861 0.979022 Rb\n0.105514 0.599970 0.447949 Er\n0.167805 0.835019 0.168808 Er\n0.333199 0.164119 0.915853 Er\n0.603894 0.903421 0.552623 Er\n0.667216 0.666388 0.832189 Er\n0.836854 0.331600 0.581296 Er\n0.833455 0.336227 0.084150 Er\n0.107073 0.605749 0.946503 Ti\n0.168087 0.836031 0.666742 Ti\n0.334551 0.165320 0.418482 Ti\n0.396157 0.393644 0.196061 Ti\n0.391729 0.393817 0.698479 Ti\n0.607013 0.894213 0.053188 Ti\n0.667445 0.663769 0.332940 Ti\n0.889246 0.105057 0.301323 Ti\n0.895491 0.106087 0.804420 Ti\n0.020485 0.279487 0.431232 P\n0.013658 0.295830 0.934677 P\n0.133201 0.514205 0.102379 P\n0.134624 0.521959 0.609719 P\n0.208891 0.134720 0.262369 P\n0.204694 0.122862 0.754659 P\n0.295174 0.867600 0.007584 P\n0.287886 0.879447 0.509284 P\n0.382651 0.476901 0.351221 P\n0.368919 0.485649 0.853707 P\n0.490566 0.703005 0.188384 P\n0.472393 0.705596 0.686853 P\n0.513582 0.204135 0.065637 P\n0.505206 0.215492 0.563747 P\n0.627360 0.983228 0.391510 P\n0.632936 0.986539 0.897981 P\n0.705356 0.377456 0.245182 P\n0.705169 0.366271 0.741970 P\n0.785662 0.627901 0.488013 P\n0.795545 0.632660 0.992838 P\n0.869261 0.014610 0.146067 P\n0.884971 0.013699 0.651174 P\n0.970987 0.794060 0.312918 P\n0.991062 0.796862 0.811716 P\n0.017585 0.425103 0.116257 O\n0.007052 0.446718 0.619854 O\n0.010450 0.420795 0.408778 O\n0.015341 0.443976 0.917470 O\n0.036958 0.722787 0.368462 O\n0.051402 0.717278 0.868868 O\n0.061428 0.166821 0.261064 O\n0.059272 0.163588 0.757077 O\n0.046515 0.767498 0.250471 O\n0.081102 0.780088 0.751515 O\n0.105287 0.650628 0.127010 O\n0.114920 0.666372 0.630311 O\n0.165542 0.240636 0.440898 O\n0.149592 0.245762 0.949386 O\n0.165610 0.515131 0.028149 O\n0.181714 0.512031 0.539142 O\n0.197665 0.782191 0.476122 O\n0.218736 0.749649 0.977776 O\n0.236505 0.010969 0.223683 O\n0.223405 0.001850 0.710265 O\n0.251724 0.454821 0.140549 O\n0.237603 0.457168 0.654878 O\n0.246153 0.898608 0.075770 O\n0.242481 0.898811 0.581311 O\n0.259519 0.115004 0.333019 O\n0.256107 0.091856 0.822114 O\n0.274480 0.545530 0.388095 O\n0.250626 0.544305 0.891810 O\n0.275005 0.011228 0.470507 O\n0.269298 0.982831 0.962470 O\n0.284273 0.247374 0.229077 O\n0.285874 0.234929 0.723719 O\n0.344575 0.477321 0.277597 O\n0.332611 0.481512 0.780010 O\n0.355672 0.754292 0.204082 O\n0.330270 0.756443 0.695487 O\n0.402326 0.336911 0.377687 O\n0.398827 0.349144 0.877704 O\n0.423628 0.231007 0.008025 O\n0.422437 0.229927 0.500004 O\n0.443513 0.833230 0.009648 O\n0.427363 0.831793 0.504537 O\n0.455801 0.279905 0.125458 O\n0.444770 0.308045 0.616036 O\n0.486457 0.556631 0.168228 O\n0.473890 0.556343 0.671764 O\n0.484839 0.574713 0.866974 O\n0.508469 0.559356 0.360576 O\n0.498940 0.061900 0.384857 O\n0.517752 0.076011 0.883989 O\n0.515112 0.056069 0.082788 O\n0.496990 0.076116 0.589663 O\n0.551654 0.782031 0.131498 O\n0.537580 0.775409 0.630709 O\n0.559998 0.336102 0.243482 O\n0.556797 0.331918 0.740611 O\n0.578967 0.718900 0.249233 O\n0.547755 0.733380 0.749378 O\n0.603774 0.850333 0.873625 O\n0.606111 0.840492 0.368626 O\n0.649225 0.254409 0.051076 O\n0.645345 0.255567 0.548997 O\n0.678604 0.992238 0.460864 O\n0.665463 0.985516 0.972272 O\n0.718903 0.750589 0.022604 O\n0.699503 0.729968 0.519553 O\n0.724980 0.498883 0.289371 O\n0.730952 0.483599 0.786060 O\n0.729302 0.048953 0.345500 O\n0.752169 0.044847 0.860196 O\n0.745798 0.601837 0.924859 O\n0.743198 0.612661 0.414500 O\n0.755990 0.408375 0.177669 O\n0.753464 0.395388 0.673434 O\n0.751169 0.955479 0.108242 O\n0.773369 0.950254 0.613434 O\n0.769350 0.517573 0.038008 O\n0.764029 0.496760 0.522375 O\n0.787148 0.265742 0.275763 O\n0.781231 0.249102 0.772172 O\n0.833011 0.018244 0.219833 O\n0.845191 0.016212 0.724553 O\n0.828176 0.744313 0.303684 O\n0.856235 0.745070 0.795754 O\n0.914307 0.149388 0.625095 O\n0.899321 0.151090 0.122442 O\n0.947303 0.256050 0.495272 O\n0.923745 0.269088 0.992286 O\n0.927707 0.670045 0.493600 O\n0.943732 0.667068 0.990646 O\n0.954112 0.190693 0.379176 O\n0.956062 0.219934 0.874843 O\n0.970186 0.942776 0.328935 O\n0.987048 0.942837 0.832444 O\n0.985961 0.926511 0.133242 O\n0.006501 0.924112 0.641999 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Rb",
"Er",
"Ti",
"P",
"O"
],
"chemical_system": "Er-O-P-Rb-Ti",
"density": 3.9583422623224847,
"density_atomic": 0.0690366629856984,
"volume": 2201.7286674399115,
"volume_molar": 8.723105230691038,
"formula_full": "Rb16 Er7 Ti9 P24 O96",
"formula_reduced": "Rb16Er7Ti9(PO4)24",
"formula_anonymous": "A7B9C16D24E96",
"energy": -1192.38394553,
"energy_per_atom": -7.844631220592104,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1126.43194553,
"band_gap": 2.5192,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.4612287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.824000Z",
"spacegroup": 1
},
{
"id": "mp-1247692",
"created_at": "2022-09-04T14:46:54.850176Z",
"structure_string": "Sr12 Ca20 Mn32 O88\n1.0\n10.931451 -0.034680 -0.083093\n-0.046609 15.706559 0.003508\n-0.081118 0.001648 10.902846\nSr Ca Mn O\n12 20 32 88\ndirect\n0.000422 0.115311 0.498518 Sr\n0.000414 0.115573 0.998198 Sr\n0.007737 0.626969 0.497542 Sr\n0.499392 0.387922 0.002027 Sr\n0.498340 0.387664 0.502500 Sr\n0.499416 0.862786 0.000923 Sr\n0.239729 0.389284 0.256274 Sr\n0.239247 0.388900 0.754970 Sr\n0.233659 0.871302 0.251973 Sr\n0.232334 0.113748 0.244564 Sr\n0.231159 0.114925 0.747404 Sr\n0.261234 0.628736 0.254182 Sr\n0.014627 0.626957 0.995836 Ca\n0.538953 0.127072 0.485767 Ca\n0.540314 0.126777 0.985978 Ca\n0.519381 0.625128 0.497132 Ca\n0.521148 0.625244 0.998305 Ca\n0.495776 0.855953 0.502037 Ca\n0.965081 0.387491 0.998597 Ca\n0.965599 0.388167 0.495738 Ca\n0.974036 0.871363 0.008891 Ca\n0.971943 0.871358 0.506431 Ca\n0.222843 0.870233 0.749947 Ca\n0.747795 0.394084 0.254500 Ca\n0.746812 0.393403 0.751645 Ca\n0.750130 0.859350 0.254706 Ca\n0.745729 0.859813 0.751371 Ca\n0.269896 0.628588 0.759197 Ca\n0.777291 0.116832 0.249915 Ca\n0.777943 0.117163 0.752486 Ca\n0.763635 0.625853 0.252482 Ca\n0.768430 0.625602 0.754616 Ca\n0.992261 0.991699 0.254124 Mn\n0.990860 0.990019 0.753784 Mn\n-0.000454 0.502455 0.246227 Mn\n0.001409 0.503078 0.749537 Mn\n0.514190 0.984158 0.235610 Mn\n0.510794 0.983248 0.731591 Mn\n0.499804 0.506316 0.250497 Mn\n0.499755 0.507027 0.750106 Mn\n0.241728 0.994302 0.007402 Mn\n0.243494 0.994209 0.513509 Mn\n0.249078 0.507058 0.002071 Mn\n0.248252 0.507955 0.505662 Mn\n0.747939 0.998179 0.996470 Mn\n0.743900 0.997628 0.496516 Mn\n0.749591 0.505131 0.001579 Mn\n0.747731 0.504540 0.502152 Mn\n0.262838 0.240800 0.963977 Mn\n0.263388 0.239059 0.464172 Mn\n0.250594 0.750663 0.999902 Mn\n0.250201 0.751990 0.507840 Mn\n0.752345 0.250905 0.005513 Mn\n0.751448 0.250247 0.506481 Mn\n0.752248 0.747062 0.000911 Mn\n0.748693 0.747652 0.501289 Mn\n0.985155 0.254959 0.259603 Mn\n0.985192 0.256253 0.759564 Mn\n0.000077 0.749063 0.249810 Mn\n0.001638 0.748501 0.752201 Mn\n0.527866 0.258136 0.257895 Mn\n0.527102 0.258597 0.758415 Mn\n0.501585 0.745916 0.253295 Mn\n0.500612 0.745412 0.752038 Mn\n0.107992 0.770703 0.104115 O\n0.107651 0.776004 0.608641 O\n0.585745 0.250375 0.098324 O\n0.584567 0.250340 0.598921 O\n0.617710 0.763331 0.118079 O\n0.611146 0.762003 0.611222 O\n0.404940 0.211442 0.358147 O\n0.405200 0.212483 0.860459 O\n0.397148 0.732102 0.398487 O\n0.397750 0.728041 0.894472 O\n0.898045 0.243423 0.415797 O\n0.899050 0.244048 0.915813 O\n0.884095 0.735156 0.385248 O\n0.892911 0.730519 0.892792 O\n0.147781 0.244177 0.333079 O\n0.147777 0.246258 0.831897 O\n0.140770 0.739715 0.361165 O\n0.148802 0.736984 0.851285 O\n0.655152 0.216927 0.354215 O\n0.655526 0.217278 0.853963 O\n0.641184 0.726658 0.361186 O\n0.643802 0.727224 0.859094 O\n0.362608 0.766373 0.142243 O\n0.357862 0.771390 0.649596 O\n0.847084 0.276226 0.150984 O\n0.847890 0.276723 0.650973 O\n0.863153 0.768473 0.137054 O\n0.861788 0.766759 0.639216 O\n0.361529 0.491734 0.138771 O\n0.360635 0.491127 0.640998 O\n0.361638 0.996241 0.152358 O\n0.352682 0.992948 0.665557 O\n0.860913 0.482699 0.136638 O\n0.861538 0.484428 0.637574 O\n0.849172 0.978360 0.143585 O\n0.845408 0.977549 0.644357 O\n0.139998 0.008252 0.369524 O\n0.137330 0.008000 0.866693 O\n0.139895 0.513124 0.360586 O\n0.145498 0.517232 0.854674 O\n0.626918 0.029635 0.347650 O\n0.623230 0.027865 0.846513 O\n0.638802 0.520183 0.361298 O\n0.641400 0.521101 0.859625 O\n0.390133 0.515286 0.391578 O\n0.392272 0.517469 0.891131 O\n0.879405 0.012873 0.388810 O\n0.879944 0.013076 0.887409 O\n0.884380 0.510090 0.385527 O\n0.891624 0.515798 0.892599 O\n0.107342 0.482084 0.104659 O\n0.106354 0.480019 0.607081 O\n0.100903 0.983122 0.120027 O\n0.098503 0.980106 0.619870 O\n0.616552 0.490324 0.116500 O\n0.615313 0.490898 0.616019 O\n0.598521 0.999151 0.087879 O\n0.586989 0.993685 0.579234 O\n0.004150 0.377238 0.277410 O\n0.002107 0.379348 0.782190 O\n0.993730 0.872003 0.287973 O\n0.997379 0.869808 0.791780 O\n0.499870 0.378206 0.267221 O\n0.500531 0.378913 0.767624 O\n0.512492 0.870455 0.288342 O\n0.520198 0.868487 0.777726 O\n0.496005 0.626885 0.214311 O\n0.489424 0.626895 0.712011 O\n0.993831 0.130877 0.226659 O\n0.993966 0.132235 0.725879 O\n0.993598 0.624376 0.216956 O\n0.992257 0.624781 0.723820 O\n0.249214 0.126556 0.018301 O\n0.253999 0.125399 0.521830 O\n0.235452 0.630690 0.025735 O\n0.240952 0.632368 0.538863 O\n0.754934 0.125707 0.035607 O\n0.751257 0.124295 0.539218 O\n0.746802 0.625449 0.036347 O\n0.748954 0.625622 0.535399 O\n0.269258 0.352183 0.504179 O\n0.268915 0.354862 0.001852 O\n0.282148 0.881199 0.475131 O\n0.273034 0.879868 0.963924 O\n0.740334 0.374547 0.470559 O\n0.741836 0.375919 0.967598 O\n0.744610 0.873769 0.467747 O\n0.747515 0.873418 0.965973 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.452389549635424,
"density_atomic": 0.0812032683003635,
"volume": 1871.845840462552,
"volume_molar": 7.416131008082889,
"formula_full": "Sr12 Ca20 Mn32 O88",
"formula_reduced": "Sr3Ca5Mn8O22",
"formula_anonymous": "A3B5C8D22",
"energy": -1167.81099099,
"energy_per_atom": -7.6829670459868415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1053.97899099,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 112.0000797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.668000Z",
"spacegroup": 1
}
]
}