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{
"id": "mp-581217",
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"structure_string": "Cs16 Nb32 O88\n1.0\n7.606033 0.000000 0.000000\n0.000000 10.701632 0.000000\n0.000000 0.000000 29.483378\nCs Nb O\n16 32 88\ndirect\n0.247543 0.355065 0.576174 Cs\n0.742024 0.876860 0.692816 Cs\n0.257976 0.376860 0.192816 Cs\n0.257976 0.123140 0.307184 Cs\n0.747543 0.644935 0.576174 Cs\n0.742024 0.623140 0.807184 Cs\n0.242024 0.376860 0.807184 Cs\n0.247543 0.144935 0.923826 Cs\n0.747543 0.855065 0.923826 Cs\n0.242024 0.123140 0.692816 Cs\n0.752457 0.855065 0.076174 Cs\n0.752457 0.644935 0.423826 Cs\n0.757976 0.623140 0.192816 Cs\n0.252457 0.144935 0.076174 Cs\n0.252457 0.355065 0.423826 Cs\n0.757976 0.876860 0.307184 Cs\n0.482818 0.010726 0.811662 Nb\n0.257253 0.750000 0.750000 Nb\n0.246314 0.739457 0.375033 Nb\n0.250000 0.730234 0.000000 Nb\n0.982818 0.989274 0.811662 Nb\n0.742747 0.250000 0.250000 Nb\n0.253686 0.760543 0.875033 Nb\n0.517182 0.510726 0.311662 Nb\n0.517182 0.989274 0.188338 Nb\n0.982818 0.510726 0.688338 Nb\n0.482818 0.489274 0.688338 Nb\n0.499013 0.002115 0.561571 Nb\n0.017182 0.010726 0.188338 Nb\n0.750000 0.230234 0.500000 Nb\n0.017182 0.489274 0.311662 Nb\n0.753686 0.260543 0.624967 Nb\n0.250000 0.769766 0.500000 Nb\n0.000987 0.497885 0.061571 Nb\n0.500987 0.502115 0.061571 Nb\n0.246314 0.760543 0.124967 Nb\n0.253686 0.739457 0.624967 Nb\n0.757253 0.250000 0.750000 Nb\n0.753686 0.239457 0.875033 Nb\n0.746314 0.239457 0.124967 Nb\n0.000987 0.002115 0.438429 Nb\n0.999013 0.502115 0.938429 Nb\n0.746314 0.260543 0.375033 Nb\n0.750000 0.269766 0.000000 Nb\n0.499013 0.497885 0.938429 Nb\n0.242747 0.750000 0.250000 Nb\n0.999013 0.997885 0.561571 Nb\n0.500987 0.997885 0.438429 Nb\n0.935581 0.376808 0.363002 O\n0.952428 0.124565 0.499845 O\n0.565228 0.375702 0.733948 O\n0.435249 0.623601 0.636942 O\n0.065228 0.624298 0.733948 O\n0.935249 0.123601 0.863058 O\n0.952428 0.375435 0.000155 O\n0.434912 0.627348 0.733013 O\n0.250409 0.450828 0.053545 O\n0.047572 0.875435 0.500155 O\n0.247740 0.813693 0.315873 O\n0.564751 0.376399 0.363058 O\n0.750409 0.549172 0.053545 O\n0.438213 0.632772 0.100746 O\n0.938213 0.367228 0.100746 O\n0.547572 0.375435 0.999845 O\n0.564419 0.123192 0.863002 O\n0.749591 0.950828 0.553545 O\n0.565088 0.127348 0.233013 O\n0.249591 0.049172 0.553545 O\n0.565088 0.372652 0.266987 O\n0.564751 0.123601 0.136942 O\n0.935581 0.123192 0.136998 O\n0.434912 0.872652 0.766987 O\n0.747953 0.937238 0.814323 O\n0.747740 0.313693 0.184127 O\n0.752047 0.562762 0.314323 O\n0.547572 0.124565 0.500155 O\n0.934912 0.127348 0.766987 O\n0.752260 0.186307 0.684127 O\n0.564419 0.376808 0.636998 O\n0.565228 0.124298 0.766052 O\n0.934912 0.372652 0.733013 O\n0.938213 0.132772 0.399254 O\n0.561787 0.132772 0.600746 O\n0.748858 0.171983 0.051879 O\n0.248858 0.828017 0.051879 O\n0.061787 0.632772 0.899254 O\n0.934772 0.124298 0.233948 O\n0.937554 0.132821 0.600607 O\n0.438213 0.867228 0.399254 O\n0.247953 0.062762 0.814323 O\n0.252047 0.437238 0.314323 O\n0.047572 0.624565 0.999845 O\n0.064751 0.623601 0.363058 O\n0.434772 0.875702 0.233948 O\n0.562446 0.367179 0.100607 O\n0.062446 0.867179 0.399393 O\n0.250409 0.049172 0.446455 O\n0.247740 0.686307 0.184127 O\n0.752260 0.313693 0.815873 O\n0.437554 0.867179 0.600607 O\n0.252260 0.813693 0.684127 O\n0.749591 0.549172 0.946455 O\n0.937554 0.367179 0.899393 O\n0.561787 0.367228 0.899254 O\n0.249591 0.450828 0.946455 O\n0.065228 0.875702 0.766052 O\n0.747953 0.562762 0.685677 O\n0.251142 0.671983 0.551879 O\n0.934772 0.375702 0.266052 O\n0.750409 0.950828 0.446455 O\n0.065088 0.627348 0.266987 O\n0.748858 0.328017 0.448121 O\n0.252260 0.686307 0.815873 O\n0.935249 0.376399 0.636942 O\n0.751142 0.328017 0.551879 O\n0.064751 0.876399 0.136942 O\n0.434772 0.624298 0.266052 O\n0.247953 0.437238 0.685677 O\n0.437554 0.632821 0.899393 O\n0.752047 0.937238 0.185677 O\n0.435581 0.623192 0.363002 O\n0.751142 0.171983 0.948121 O\n0.252047 0.062762 0.185677 O\n0.062446 0.632821 0.100607 O\n0.452428 0.624565 0.000155 O\n0.064419 0.876808 0.863002 O\n0.064419 0.623192 0.636998 O\n0.452428 0.875435 0.499845 O\n0.251142 0.828017 0.948121 O\n0.435581 0.876808 0.136998 O\n0.248858 0.671983 0.448121 O\n0.061787 0.867228 0.600746 O\n0.435249 0.876399 0.863058 O\n0.747740 0.186307 0.315873 O\n0.065088 0.872652 0.233013 O\n0.562446 0.132821 0.399393 O\n",
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"elements": [
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],
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"density": 4.502707310167929,
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"volume": 2399.8575209314754,
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"formula_full": "Cs16 Nb32 O88",
"formula_reduced": "Cs2Nb4O11",
"formula_anonymous": "A2B4C11",
"energy": -1175.18361426,
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"energy_uncorrected": -1114.72761426,
"band_gap": 2.9082,
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"updated_at": "2021-11-28T01:34:29.217000Z",
"spacegroup": 52
},
{
"id": "mp-1196318",
"created_at": "2022-09-04T14:46:34.760917Z",
"structure_string": "Cs8 Li12 B12 P24 Pb8 O96\n1.0\n12.954850 0.000000 0.000000\n0.000000 12.954850 0.000000\n0.000000 0.000000 12.954850\nCs Li B P Pb O\n8 12 12 24 8 96\ndirect\n0.648664 0.351336 0.851336 Cs\n0.148664 0.148664 0.148664 Cs\n0.851336 0.648664 0.351336 Cs\n0.351336 0.851336 0.648664 Cs\n0.651902 0.848098 0.151902 Cs\n0.848098 0.151902 0.651902 Cs\n0.348098 0.348098 0.348098 Cs\n0.151902 0.651902 0.848098 Cs\n0.696146 0.561909 0.099786 Li\n0.900214 0.196146 0.938091 Li\n0.061909 0.400214 0.303854 Li\n0.196146 0.938091 0.900214 Li\n0.400214 0.303854 0.061909 Li\n0.561909 0.099786 0.696146 Li\n0.303854 0.061909 0.400214 Li\n0.099786 0.696146 0.561909 Li\n0.938091 0.900214 0.196146 Li\n0.803854 0.438091 0.599786 Li\n0.599786 0.803854 0.438091 Li\n0.438091 0.599786 0.803854 Li\n0.646681 0.132054 0.118469 B\n0.881531 0.146681 0.367946 B\n0.632054 0.381531 0.353319 B\n0.146681 0.367946 0.881531 B\n0.381531 0.353319 0.632054 B\n0.132054 0.118469 0.646681 B\n0.353319 0.632054 0.381531 B\n0.118469 0.646681 0.132054 B\n0.367946 0.881531 0.146681 B\n0.853319 0.867946 0.618469 B\n0.618469 0.853319 0.867946 B\n0.867946 0.618469 0.853319 B\n0.946063 0.414498 0.816698 P\n0.183302 0.446063 0.085502 P\n0.914498 0.683302 0.053937 P\n0.446063 0.085502 0.183302 P\n0.683302 0.053937 0.914498 P\n0.414498 0.816698 0.946063 P\n0.053937 0.914498 0.683302 P\n0.816698 0.946063 0.414498 P\n0.085502 0.183302 0.446063 P\n0.553937 0.585502 0.316698 P\n0.316698 0.553937 0.585502 P\n0.585502 0.316698 0.553937 P\n0.621585 0.346208 0.137578 P\n0.862422 0.121585 0.153792 P\n0.846208 0.362422 0.378415 P\n0.121585 0.153792 0.862422 P\n0.362422 0.378415 0.846208 P\n0.346208 0.137578 0.621585 P\n0.378415 0.846208 0.362422 P\n0.137578 0.621585 0.346208 P\n0.153792 0.862422 0.121585 P\n0.878415 0.653792 0.637578 P\n0.637578 0.878415 0.653792 P\n0.653792 0.637578 0.878415 P\n0.596179 0.596179 0.596179 Pb\n0.403821 0.096179 0.903821 Pb\n0.096179 0.903821 0.403821 Pb\n0.903821 0.403821 0.096179 Pb\n0.440016 0.559984 0.059984 Pb\n0.940016 0.940016 0.940016 Pb\n0.059984 0.440016 0.559984 Pb\n0.559984 0.059984 0.440016 Pb\n0.596947 0.597243 0.207744 O\n0.792256 0.096947 0.902757 O\n0.097243 0.292256 0.403053 O\n0.096947 0.902757 0.792256 O\n0.292256 0.403053 0.097243 O\n0.597243 0.207744 0.596947 O\n0.403053 0.097243 0.292256 O\n0.207744 0.596947 0.597243 O\n0.902757 0.792256 0.096947 O\n0.903053 0.402757 0.707744 O\n0.707744 0.903053 0.402757 O\n0.402757 0.707744 0.903053 O\n0.067044 0.400460 0.806732 O\n0.193268 0.567044 0.099540 O\n0.900460 0.693268 0.932956 O\n0.567044 0.099540 0.193268 O\n0.693268 0.932956 0.900460 O\n0.400460 0.806732 0.067044 O\n0.932956 0.900460 0.693268 O\n0.806732 0.067044 0.400460 O\n0.099540 0.193268 0.567044 O\n0.432956 0.599540 0.306732 O\n0.306732 0.432956 0.599540 O\n0.599540 0.306732 0.432956 O\n0.713830 0.413594 0.106290 O\n0.893710 0.213830 0.086406 O\n0.913594 0.393710 0.286170 O\n0.213830 0.086406 0.893710 O\n0.393710 0.286170 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O\n0.607937 0.600780 0.981376 O\n",
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"elements": [
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"B",
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],
"chemical_system": "B-Cs-Li-O-P-Pb",
"density": 3.981572945844778,
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"volume": 2174.1883603382093,
"volume_molar": 8.183292715443935,
"formula_full": "Cs8 Li12 B12 P24 Pb8 O96",
"formula_reduced": "Cs2Li3B3P6(PbO12)2",
"formula_anonymous": "A2B2C3D3E6F24",
"energy": -1175.08617637,
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"updated_at": "2021-11-28T01:37:43.446000Z",
"spacegroup": 198
},
{
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"created_at": "2022-09-04T14:41:50.418691Z",
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"updated_at": "2021-11-28T01:35:28.041000Z",
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},
{
"id": "mp-685797",
"created_at": "2022-09-04T14:42:56.815275Z",
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},
{
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{
"id": "mp-1247570",
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"structure_string": "Sr4 Ca28 Ti8 Mn24 O84\n1.0\n11.101411 -0.049670 -0.112334\n-0.067697 15.635276 -0.034148\n-0.109354 -0.022672 11.088522\nSr Ca Ti Mn O\n4 28 8 24 84\ndirect\n0.979106 0.120867 0.529038 Sr\n0.510441 0.385106 0.988317 Sr\n0.241199 0.387827 0.225311 Sr\n0.228908 0.124142 0.218700 Sr\n0.979330 0.115925 0.015651 Ca\n0.993593 0.622549 0.510872 Ca\n0.014716 0.619380 0.003029 Ca\n0.536561 0.117008 0.480475 Ca\n0.540759 0.119497 0.985725 Ca\n0.533487 0.629471 0.512451 Ca\n0.533156 0.623682 0.971762 Ca\n0.495500 0.380673 0.523409 Ca\n0.521677 0.854336 0.976577 Ca\n0.498902 0.861085 0.496380 Ca\n0.968090 0.394702 0.006355 Ca\n0.954556 0.388537 0.508695 Ca\n0.956601 0.870416 0.994791 Ca\n0.965156 0.865245 0.511607 Ca\n0.239237 0.406651 0.754976 Ca\n0.236594 0.879276 0.276874 Ca\n0.228798 0.856213 0.732214 Ca\n0.761297 0.394647 0.257319 Ca\n0.733716 0.388219 0.761684 Ca\n0.743911 0.858296 0.247324 Ca\n0.721591 0.864842 0.738571 Ca\n0.227659 0.113816 0.735122 Ca\n0.234093 0.621723 0.266583 Ca\n0.268094 0.627397 0.735335 Ca\n0.761165 0.114202 0.242754 Ca\n0.769548 0.126502 0.755395 Ca\n0.780502 0.622493 0.260264 Ca\n0.772854 0.624507 0.758534 Ca\n0.987479 0.992674 0.258750 Ti\n0.988791 0.990924 0.759624 Ti\n0.248788 0.979738 0.013289 Ti\n0.239990 0.997557 0.512684 Ti\n0.264383 0.239268 0.931936 Ti\n0.255983 0.244597 0.447757 Ti\n0.972574 0.253211 0.273505 Ti\n0.998033 0.260324 0.784741 Ti\n0.005453 0.501207 0.251894 Mn\n0.998097 0.501993 0.756410 Mn\n0.499811 0.986873 0.215798 Mn\n0.501310 0.996364 0.722212 Mn\n0.508775 0.492404 0.247196 Mn\n0.497281 0.503232 0.748623 Mn\n0.255079 0.521558 0.004104 Mn\n0.230623 0.495715 0.509588 Mn\n0.744478 0.994952 0.986681 Mn\n0.740973 0.994798 0.487699 Mn\n0.753425 0.505200 0.004986 Mn\n0.742545 0.501281 0.508495 Mn\n0.261256 0.748089 0.981756 Mn\n0.248949 0.742999 0.496063 Mn\n0.749881 0.250628 0.009367 Mn\n0.736910 0.248154 0.503314 Mn\n0.756406 0.744801 0.999124 Mn\n0.751999 0.746438 0.504297 Mn\n0.001719 0.751422 0.265004 Mn\n0.001442 0.747050 0.750094 Mn\n0.514170 0.258862 0.264111 Mn\n0.512908 0.248456 0.752297 Mn\n0.505019 0.752365 0.264022 Mn\n0.500262 0.745396 0.745518 Mn\n0.105508 0.772023 0.597347 O\n0.562781 0.248017 0.104304 O\n0.577766 0.248851 0.586747 O\n0.592767 0.760450 0.117228 O\n0.606073 0.763629 0.601695 O\n0.388043 0.197844 0.367485 O\n0.393526 0.182885 0.859569 O\n0.397453 0.706470 0.380815 O\n0.407170 0.730236 0.891362 O\n0.902515 0.244894 0.417831 O\n0.932945 0.245395 0.930520 O\n0.892540 0.732097 0.407042 O\n0.904316 0.731321 0.898597 O\n0.152989 0.252490 0.315496 O\n0.179601 0.258614 0.788222 O\n0.162932 0.749846 0.337361 O\n0.150332 0.737312 0.844463 O\n0.645260 0.212175 0.344753 O\n0.661776 0.234175 0.856875 O\n0.652234 0.725917 0.355924 O\n0.644810 0.731547 0.855152 O\n0.351768 0.754206 0.637726 O\n0.840319 0.261989 0.167652 O\n0.878653 0.263351 0.666976 O\n0.875134 0.772575 0.143671 O\n0.853972 0.774206 0.646976 O\n0.366196 0.517216 0.157954 O\n0.354595 0.495113 0.630873 O\n0.372137 0.041189 0.095664 O\n0.369716 0.045231 0.605421 O\n0.866799 0.491204 0.146148 O\n0.853074 0.477252 0.648151 O\n0.863769 0.975938 0.152819 O\n0.864370 0.982549 0.654185 O\n0.176890 0.015066 0.359176 O\n0.212005 0.993563 0.854603 O\n0.152453 0.498297 0.352685 O\n0.153941 0.527076 0.857868 O\n0.623341 0.021641 0.336378 O\n0.629724 0.034598 0.835490 O\n0.622807 0.526744 0.367495 O\n0.642682 0.513279 0.862990 O\n0.394200 0.516828 0.896375 O\n0.894164 0.011331 0.393943 O\n0.902107 0.005006 0.903174 O\n0.881069 0.510501 0.397203 O\n0.893470 0.518621 0.898549 O\n0.114925 0.483105 0.098250 O\n0.095205 0.471132 0.617993 O\n0.115497 0.984945 0.110539 O\n0.114567 0.987253 0.615918 O\n0.621878 0.486698 0.119683 O\n0.605813 0.485370 0.613343 O\n0.602649 0.980137 0.075839 O\n0.600580 0.979683 0.578776 O\n0.993787 0.372184 0.271232 O\n0.016397 0.378487 0.803850 O\n0.018350 0.877528 0.293670 O\n0.019063 0.875876 0.789924 O\n0.463143 0.377571 0.302187 O\n0.484900 0.376005 0.762386 O\n0.449999 0.871468 0.279132 O\n0.495593 0.871742 0.768651 O\n0.494413 0.623789 0.718160 O\n0.993960 0.127633 0.230438 O\n0.012176 0.120921 0.757433 O\n0.007425 0.629624 0.228794 O\n0.986357 0.625125 0.715384 O\n0.177837 0.163645 0.014397 O\n0.193216 0.163875 0.542612 O\n0.219687 0.648073 0.065548 O\n0.214450 0.617167 0.517549 O\n0.756882 0.122566 0.031450 O\n0.747277 0.123674 0.540201 O\n0.742873 0.625936 0.042101 O\n0.750267 0.625289 0.546012 O\n0.276562 0.352427 0.508115 O\n0.293002 0.338595 0.010165 O\n0.288751 0.888906 0.489218 O\n0.298818 0.869725 0.032787 O\n0.736651 0.371903 0.470068 O\n0.754438 0.376616 0.977782 O\n0.751467 0.870825 0.458014 O\n0.748569 0.870576 0.956052 O\n",
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},
{
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"structure_string": "Sr28 Ca4 Ti32 O80\n1.0\n-0.006286 -0.019905 11.257465\n11.232570 0.001312 -0.006349\n-5.612366 15.722474 -5.653885\nSr Ca Ti O\n28 4 32 80\ndirect\n0.307402 0.059486 0.619832 Sr\n0.305865 0.558789 0.619058 Sr\n0.806956 0.057542 0.618245 Sr\n0.804757 0.563342 0.116853 Sr\n0.806401 0.559382 0.619132 Sr\n0.189558 0.439215 0.384781 Sr\n0.186353 0.440529 0.880451 Sr\n0.192355 0.939984 0.387896 Sr\n0.187034 0.940423 0.879579 Sr\n0.691706 0.440645 0.386909 Sr\n0.688641 0.440688 0.882368 Sr\n0.688670 0.936986 0.384769 Sr\n0.688377 0.939492 0.880426 Sr\n0.059042 0.303967 0.116459 Sr\n0.055659 0.309366 0.618960 Sr\n0.055704 0.808883 0.617851 Sr\n0.558164 0.303283 0.113277 Sr\n0.556174 0.310627 0.620498 Sr\n0.557396 0.802530 0.115331 Sr\n0.556813 0.808937 0.618945 Sr\n0.443362 0.197323 0.388277 Sr\n0.437626 0.188980 0.881034 Sr\n0.439333 0.698559 0.385458 Sr\n0.437979 0.689967 0.881478 Sr\n0.937712 0.192591 0.385390 Sr\n0.937996 0.189341 0.882180 Sr\n0.939271 0.695906 0.383263 Sr\n0.935762 0.687730 0.879659 Sr\n0.304750 0.059735 0.102746 Ca\n0.308095 0.563379 0.104911 Ca\n0.800793 0.057829 0.104935 Ca\n0.059333 0.791131 0.104334 Ca\n0.001244 0.998531 0.001920 Ti\n0.998100 0.000725 0.500283 Ti\n0.999588 0.499339 0.001348 Ti\n0.997415 0.499496 0.499858 Ti\n0.499611 0.998816 0.999906 Ti\n0.498577 0.002287 0.501750 Ti\n0.498608 0.498134 0.999899 Ti\n0.497748 0.501333 0.501102 Ti\n0.248915 0.251047 0.999673 Ti\n0.248092 0.249524 0.501471 Ti\n0.248639 0.750825 0.999401 Ti\n0.247770 0.749383 0.500489 Ti\n0.749873 0.248996 0.999738 Ti\n0.746930 0.249527 0.501351 Ti\n0.750855 0.751695 0.001666 Ti\n0.746965 0.748523 0.499990 Ti\n0.107144 0.096597 0.245548 Ti\n0.116699 0.117655 0.750776 Ti\n0.115835 0.612348 0.248587 Ti\n0.124713 0.617339 0.750192 Ti\n0.607514 0.113131 0.248153 Ti\n0.618278 0.117023 0.751114 Ti\n0.612343 0.614005 0.248334 Ti\n0.625539 0.617139 0.751227 Ti\n0.369168 0.396540 0.247435 Ti\n0.375160 0.384152 0.751500 Ti\n0.358818 0.892342 0.245902 Ti\n0.366498 0.883416 0.750757 Ti\n0.864818 0.386634 0.248868 Ti\n0.875450 0.382818 0.751220 Ti\n0.859162 0.892412 0.248212 Ti\n0.867738 0.882989 0.751198 Ti\n0.121056 0.123325 0.496747 O\n0.121452 0.120649 0.992928 O\n0.119020 0.620388 0.492568 O\n0.120213 0.622069 0.993802 O\n0.620046 0.122751 0.495859 O\n0.620679 0.119843 0.992110 O\n0.620773 0.623238 0.497615 O\n0.619900 0.620957 0.992507 O\n0.133918 0.384445 0.014466 O\n0.124626 0.376250 0.504058 O\n0.132431 0.881484 0.013748 O\n0.125369 0.877531 0.506339 O\n0.628971 0.377893 0.008438 O\n0.625313 0.378788 0.507414 O\n0.632013 0.882432 0.010245 O\n0.624453 0.877372 0.504895 O\n0.371054 0.123997 0.496856 O\n0.370096 0.120756 0.993866 O\n0.368584 0.621230 0.492165 O\n0.368458 0.620032 0.992652 O\n0.868324 0.121250 0.492991 O\n0.871547 0.118929 0.996043 O\n0.868918 0.620748 0.492164 O\n0.872343 0.623385 0.994971 O\n0.378203 0.380690 0.012065 O\n0.372596 0.376050 0.501633 O\n0.378845 0.881243 0.012124 O\n0.375331 0.878154 0.505205 O\n0.881250 0.379572 0.012815 O\n0.873878 0.376442 0.504731 O\n0.884720 0.881805 0.016963 O\n0.872603 0.874759 0.500264 O\n0.075816 0.090062 0.132665 O\n0.057965 0.075844 0.629005 O\n0.065334 0.594646 0.131700 O\n0.059112 0.577638 0.628621 O\n0.564268 0.085998 0.129572 O\n0.562729 0.077389 0.629784 O\n0.560379 0.580570 0.127491 O\n0.556359 0.576730 0.629480 O\n0.437832 0.419551 0.366027 O\n0.429678 0.415035 0.872278 O\n0.428944 0.927701 0.367164 O\n0.432399 0.916227 0.872464 O\n0.932005 0.413394 0.368018 O\n0.933092 0.417205 0.873840 O\n0.939536 0.925856 0.367923 O\n0.933858 0.915367 0.873960 O\n0.316357 0.283919 0.134090 O\n0.311371 0.303983 0.629288 O\n0.311753 0.785452 0.130414 O\n0.312767 0.800152 0.629208 O\n0.811963 0.283861 0.132177 O\n0.811373 0.299967 0.629866 O\n0.809827 0.794836 0.131181 O\n0.815467 0.802579 0.629433 O\n0.181484 0.188585 0.364817 O\n0.185368 0.205934 0.873664 O\n0.181441 0.702602 0.368918 O\n0.181700 0.705911 0.872921 O\n0.672356 0.199637 0.369252 O\n0.689058 0.203568 0.873284 O\n0.671904 0.692555 0.369631 O\n0.686563 0.706033 0.873618 O\n0.445855 0.033791 0.239463 O\n0.496115 0.002763 0.753701 O\n0.453317 0.536053 0.239403 O\n0.496032 0.506183 0.755188 O\n0.947092 0.039328 0.239384 O\n0.997271 0.002426 0.755118 O\n0.977393 0.511563 0.247111 O\n0.995078 0.504771 0.753146 O\n0.223791 0.479534 0.250034 O\n0.245699 0.500172 0.752338 O\n0.193985 0.950014 0.240765 O\n0.246496 0.002597 0.752181 O\n0.729399 0.489979 0.248078 O\n0.745236 0.497890 0.752537 O\n0.716984 0.984633 0.251885 O\n0.746374 0.999773 0.752517 O\n",
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{
"id": "mp-704707",
"created_at": "2022-09-04T14:41:47.795415Z",
"structure_string": "Cr16 Mo24 O96\n1.0\n9.371128 0.000000 0.000000\n0.000000 15.871061 0.000000\n0.000000 5.223677 15.108611\nCr Mo O\n16 24 96\ndirect\n0.525301 0.066293 0.815276 Cr\n0.974699 0.566293 0.815276 Cr\n0.981408 0.690453 0.417325 Cr\n0.481408 0.809547 0.582675 Cr\n0.535925 0.564044 0.317938 Cr\n0.464075 0.435956 0.682062 Cr\n0.518592 0.190453 0.417325 Cr\n0.456894 0.324783 0.049041 Cr\n0.035925 0.935956 0.682062 Cr\n0.964075 0.064044 0.317938 Cr\n0.956894 0.175217 0.950959 Cr\n0.043106 0.824783 0.049041 Cr\n0.018592 0.309547 0.582675 Cr\n0.543106 0.675217 0.950959 Cr\n0.474699 0.933707 0.184724 Cr\n0.025301 0.433707 0.184724 Cr\n0.872042 0.639274 0.213297 Mo\n0.745010 0.981598 0.019255 Mo\n0.749035 0.993606 0.510551 Mo\n0.245010 0.518402 0.980745 Mo\n0.249035 0.506394 0.489449 Mo\n0.750965 0.493606 0.510551 Mo\n0.378699 0.725083 0.135051 Mo\n0.619505 0.768193 0.383261 Mo\n0.754990 0.481598 0.019255 Mo\n0.372042 0.860726 0.786703 Mo\n0.621301 0.274917 0.864949 Mo\n0.616044 0.610973 0.747892 Mo\n0.883956 0.110973 0.747892 Mo\n0.878699 0.774917 0.864949 Mo\n0.627958 0.139274 0.213297 Mo\n0.880495 0.268193 0.383261 Mo\n0.116044 0.889027 0.252108 Mo\n0.127958 0.360726 0.786703 Mo\n0.383956 0.389027 0.252108 Mo\n0.121301 0.225083 0.135051 Mo\n0.254990 0.018402 0.980745 Mo\n0.380495 0.231807 0.616739 Mo\n0.119505 0.731807 0.616739 Mo\n0.250965 0.006394 0.489449 Mo\n0.398422 0.761300 0.879404 O\n0.791296 0.564444 0.751165 O\n0.351882 0.905938 0.506076 O\n0.318116 0.503483 0.595017 O\n0.898422 0.738700 0.120596 O\n0.917588 0.681548 0.829660 O\n0.189220 0.229711 0.609072 O\n0.423528 0.378011 0.146052 O\n0.923528 0.121989 0.853948 O\n0.208704 0.435556 0.248835 O\n0.358206 0.104122 0.450730 O\n0.533957 0.048572 0.196189 O\n0.388339 0.281733 0.336132 O\n0.534712 0.764509 0.484716 O\n0.429582 0.130880 0.701307 O\n0.141794 0.604122 0.450730 O\n0.111531 0.125354 0.229109 O\n0.121233 0.499911 0.070307 O\n0.310780 0.729711 0.609072 O\n0.570418 0.869120 0.298693 O\n0.688056 0.586885 0.022324 O\n0.003334 0.778629 0.948812 O\n0.697759 0.765366 0.903623 O\n0.601578 0.238700 0.120596 O\n0.937664 0.653583 0.312483 O\n0.111721 0.011484 0.411160 O\n0.417588 0.818452 0.170340 O\n0.496666 0.278629 0.948812 O\n0.656986 0.927127 0.122141 O\n0.996666 0.221371 0.051188 O\n0.181884 0.003483 0.595017 O\n0.112384 0.086624 0.996431 O\n0.465288 0.235491 0.515284 O\n0.888469 0.874646 0.770891 O\n0.082412 0.318452 0.170340 O\n0.111661 0.781733 0.336132 O\n0.966043 0.548572 0.196189 O\n0.387616 0.586624 0.996431 O\n0.611661 0.718267 0.663868 O\n0.611531 0.374646 0.770891 O\n0.466043 0.951428 0.803811 O\n0.562336 0.153583 0.312483 O\n0.438212 0.328264 0.642512 O\n0.184010 0.882253 0.774187 O\n0.015966 0.040947 0.723622 O\n0.033957 0.451428 0.803811 O\n0.818116 0.996517 0.404983 O\n0.851882 0.594062 0.493924 O\n0.561788 0.671736 0.357488 O\n0.843014 0.427127 0.122141 O\n0.887616 0.913376 0.003569 O\n0.576472 0.621989 0.853948 O\n0.148118 0.405938 0.506076 O\n0.802241 0.265366 0.903623 O\n0.070418 0.630880 0.701307 O\n0.888279 0.988516 0.588840 O\n0.810780 0.770289 0.390928 O\n0.984034 0.959053 0.276378 O\n0.034712 0.735491 0.515284 O\n0.484034 0.540947 0.723622 O\n0.878767 0.500089 0.929693 O\n0.815990 0.117747 0.225813 O\n0.101578 0.261300 0.879404 O\n0.612384 0.413376 0.003569 O\n0.315990 0.382253 0.774187 O\n0.188056 0.913115 0.977676 O\n0.343014 0.072873 0.877859 O\n0.388469 0.625354 0.229109 O\n0.515966 0.459053 0.276378 O\n0.197759 0.734634 0.096377 O\n0.708704 0.064444 0.751165 O\n0.378767 0.999911 0.070307 O\n0.641794 0.895878 0.549270 O\n0.503334 0.721371 0.051188 O\n0.388279 0.511484 0.411160 O\n0.062336 0.346417 0.687517 O\n0.965288 0.264509 0.484716 O\n0.611721 0.488516 0.588840 O\n0.938212 0.171736 0.357488 O\n0.648118 0.094062 0.493924 O\n0.156986 0.572873 0.877859 O\n0.689220 0.270289 0.390928 O\n0.888339 0.218267 0.663868 O\n0.811944 0.086885 0.022324 O\n0.684010 0.617747 0.225813 O\n0.858206 0.395878 0.549270 O\n0.681884 0.496517 0.404983 O\n0.929582 0.369120 0.298693 O\n0.291296 0.935556 0.248835 O\n0.061788 0.828264 0.642512 O\n0.311944 0.413115 0.977676 O\n0.582412 0.181548 0.829660 O\n0.621233 0.000089 0.929693 O\n0.437664 0.846417 0.687517 O\n0.076472 0.878011 0.146052 O\n0.302241 0.234634 0.096377 O\n",
"nsites": 136,
"nelements": 3,
"elements": [
"Cr",
"Mo",
"O"
],
"chemical_system": "Cr-Mo-O",
"density": 3.4513144062671044,
"density_atomic": 0.06052245524936615,
"volume": 2247.0998481414767,
"volume_molar": 9.950258520060732,
"formula_full": "Cr16 Mo24 O96",
"formula_reduced": "Cr2(MoO4)3",
"formula_anonymous": "A2B3C12",
"energy": -1174.05982373,
"energy_per_atom": -8.632792821544118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -999.27582373,
"band_gap": 2.6785,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0512502,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.954000Z",
"spacegroup": 14
}
]
}