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{
"id": "mp-758542",
"created_at": "2022-09-04T14:41:53.199285Z",
"structure_string": "Li24 Cu24 P24 O96\n1.0\n4.910996 -8.506095 0.000000\n4.910996 8.506095 0.000000\n0.000000 0.000000 21.619576\nLi Cu P O\n24 24 24 96\ndirect\n0.145822 0.828561 0.673811 Li\n0.189130 0.881436 0.009392 Li\n0.180139 0.790413 0.374383 Li\n0.118564 0.307694 0.676058 Li\n0.331380 0.686741 0.823082 Li\n0.313259 0.644639 0.489749 Li\n0.355361 0.668620 0.156415 Li\n0.171439 0.317261 0.340478 Li\n0.209587 0.389726 0.041050 Li\n0.610274 0.819861 0.707717 Li\n0.307694 0.189130 0.842725 Li\n0.317261 0.145822 0.507145 Li\n0.682739 0.854178 0.007145 Li\n0.692306 0.810870 0.342725 Li\n0.389726 0.180139 0.207717 Li\n0.790413 0.610274 0.541050 Li\n0.828561 0.682739 0.840478 Li\n0.644639 0.331380 0.656415 Li\n0.686741 0.355361 0.989749 Li\n0.668620 0.313259 0.323082 Li\n0.881436 0.692306 0.176058 Li\n0.819861 0.209587 0.874383 Li\n0.810870 0.118564 0.509392 Li\n0.854178 0.171439 0.173811 Li\n0.997968 0.956539 0.427671 Cu\n0.047627 0.558107 0.909267 Cu\n0.044183 0.515791 0.245237 Cu\n0.979164 0.458553 0.583746 Cu\n0.479389 0.020836 0.917080 Cu\n0.471608 0.955817 0.578571 Cu\n0.043461 0.041428 0.094337 Cu\n0.510480 0.952373 0.242600 Cu\n0.041428 0.997968 0.261004 Cu\n0.441893 0.489520 0.575934 Cu\n0.484209 0.528392 0.911904 Cu\n0.541447 0.520611 0.250413 Cu\n0.458553 0.479389 0.750413 Cu\n0.515791 0.471608 0.411904 Cu\n0.558107 0.510480 0.075934 Cu\n0.958572 0.002032 0.761004 Cu\n0.489520 0.047627 0.742600 Cu\n0.956539 0.958572 0.594337 Cu\n0.528392 0.044183 0.078571 Cu\n0.520611 0.979164 0.417080 Cu\n0.020836 0.541447 0.083746 Cu\n0.955817 0.484209 0.745237 Cu\n0.952373 0.441893 0.409267 Cu\n0.002032 0.043461 0.927671 Cu\n0.173634 0.863460 0.814274 P\n0.125854 0.767420 0.506512 P\n0.217264 0.875389 0.152390 P\n0.124611 0.341875 0.819057 P\n0.330275 0.693214 0.009381 P\n0.136540 0.310174 0.480940 P\n0.306786 0.637061 0.676048 P\n0.362939 0.669725 0.342714 P\n0.232580 0.358434 0.173179 P\n0.641566 0.874146 0.839846 P\n0.341875 0.217264 0.985724 P\n0.310174 0.173634 0.647607 P\n0.689826 0.826366 0.147607 P\n0.658125 0.782736 0.485724 P\n0.358434 0.125854 0.339846 P\n0.767420 0.641566 0.673179 P\n0.637061 0.330275 0.842714 P\n0.693214 0.362939 0.176048 P\n0.863460 0.689826 0.980940 P\n0.669725 0.306786 0.509381 P\n0.875389 0.658125 0.319057 P\n0.782736 0.124611 0.652390 P\n0.874146 0.232580 0.006512 P\n0.826366 0.136540 0.314274 P\n0.026099 0.704758 0.799525 O\n0.119451 0.983453 0.834827 O\n0.009112 0.665333 0.558690 O\n0.119463 0.921663 0.495301 O\n0.176086 0.986700 0.188909 O\n0.063069 0.725217 0.132761 O\n0.081883 0.667346 0.447316 O\n0.267083 0.923916 0.752124 O\n0.302954 0.959468 0.091397 O\n0.140615 0.620535 0.680670 O\n0.203509 0.706222 0.971834 O\n0.285706 0.849497 0.860706 O\n0.199828 0.631866 0.316742 O\n0.295225 0.814237 0.525885 O\n0.040532 0.343487 0.758064 O\n0.324911 0.833367 0.190554 O\n0.166633 0.491544 0.857221 O\n0.013300 0.189386 0.855576 O\n0.076084 0.343167 0.418790 O\n0.016547 0.135998 0.501494 O\n0.258278 0.632532 0.074856 O\n0.078337 0.197800 0.161968 O\n0.150503 0.436209 0.527372 O\n0.185763 0.480988 0.192551 O\n0.374254 0.741722 0.408189 O\n0.293778 0.497288 0.638500 O\n0.367468 0.625746 0.741523 O\n0.368134 0.567962 0.983409 O\n0.432038 0.800172 0.650075 O\n0.479920 0.859385 0.014004 O\n0.379465 0.520080 0.347337 O\n0.135998 0.119451 0.668160 O\n0.189386 0.176086 0.022243 O\n0.274783 0.337852 0.799428 O\n0.332654 0.414537 0.113982 O\n0.502712 0.796491 0.305167 O\n0.197800 0.119463 0.328634 O\n0.295242 0.321341 0.466191 O\n0.334667 0.343779 0.225356 O\n0.519012 0.704775 0.859218 O\n0.585463 0.918117 0.780649 O\n0.563791 0.714294 0.194039 O\n0.343487 0.302954 0.924731 O\n0.656221 0.990888 0.892023 O\n0.508456 0.675089 0.523888 O\n0.343167 0.267083 0.585457 O\n0.662148 0.936931 0.466094 O\n0.678659 0.973901 0.132858 O\n0.321341 0.026099 0.632858 O\n0.337852 0.063069 0.966094 O\n0.656833 0.732917 0.085457 O\n0.491544 0.324911 0.023888 O\n0.343779 0.009112 0.392023 O\n0.656513 0.697046 0.424731 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O\n0.697046 0.040532 0.591397 O\n0.732917 0.076084 0.252124 O\n0.918117 0.332654 0.947316 O\n0.936931 0.274783 0.632761 O\n0.823914 0.013300 0.688909 O\n0.880537 0.078337 0.995301 O\n0.990888 0.334667 0.058690 O\n0.880549 0.016547 0.334827 O\n0.973901 0.295242 0.299525 O\n",
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"elements": [
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"density": 3.6506658438599637,
"density_atomic": 0.09301056969808788,
"volume": 1806.2463281896632,
"volume_molar": 6.474684306899588,
"formula_full": "Li24 Cu24 P24 O96",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -1105.44383609,
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"updated_at": "2021-11-28T01:35:29.916000Z",
"spacegroup": 170
},
{
"id": "mp-1204768",
"created_at": "2022-09-04T14:45:09.620491Z",
"structure_string": "Li8 B48 H132 N28\n1.0\n8.699660 0.000000 -1.331811\n0.000000 15.399191 0.000000\n0.041098 0.000000 16.565425\nLi B H N\n8 48 132 28\ndirect\n0.686707 0.999387 0.814514 Li\n0.186707 0.500613 0.314514 Li\n0.313293 0.000613 0.185486 Li\n0.813293 0.499387 0.685486 Li\n0.672933 0.648921 0.057337 Li\n0.172933 0.851079 0.557337 Li\n0.327067 0.351079 0.942663 Li\n0.827067 0.148921 0.442663 Li\n0.152823 0.743503 0.824567 B\n0.652823 0.756497 0.324567 B\n0.847177 0.256497 0.175433 B\n0.347177 0.243503 0.675433 B\n0.328967 0.685549 0.848358 B\n0.828967 0.814451 0.348358 B\n0.671033 0.314451 0.151642 B\n0.171033 0.185549 0.651642 B\n0.329620 0.800967 0.845164 B\n0.829620 0.699033 0.345164 B\n0.670380 0.199033 0.154836 B\n0.170380 0.300967 0.654836 B\n0.165677 0.839135 0.885775 B\n0.665677 0.660865 0.385775 B\n0.834323 0.160865 0.114225 B\n0.334323 0.339135 0.614225 B\n0.063408 0.746954 0.914147 B\n0.563408 0.753046 0.414147 B\n0.936592 0.253046 0.085853 B\n0.436592 0.246954 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N\n0.215009 0.615315 0.248214 N\n0.284991 0.115315 0.251786 N\n0.784991 0.384685 0.751786 N\n0.775204 0.113613 0.768724 N\n0.275204 0.386387 0.268724 N\n0.224796 0.886387 0.231276 N\n0.724796 0.613613 0.731276 N\n0.465635 0.043788 0.828472 N\n0.965635 0.456212 0.328472 N\n0.534365 0.956212 0.171528 N\n0.034365 0.543788 0.671528 N\n0.812611 0.750377 0.103982 N\n0.312611 0.749623 0.603982 N\n0.187389 0.249623 0.896018 N\n0.687389 0.250377 0.396018 N\n0.780090 0.572933 0.980006 N\n0.280090 0.927067 0.480006 N\n0.219910 0.427067 0.019994 N\n0.719910 0.072933 0.519994 N\n0.611636 0.574133 0.150943 N\n0.111636 0.925867 0.650943 N\n0.388364 0.425867 0.849057 N\n0.888364 0.074133 0.349057 N\n",
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"elements": [
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"formula_full": "Li8 B48 H132 N28",
"formula_reduced": "Li2B12H33N7",
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"updated_at": "2021-11-28T01:36:51.350000Z",
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},
{
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{
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0.069660 O\n0.064410 0.195417 0.162492 O\n0.184220 0.462213 0.523293 O\n0.186417 0.479943 0.190282 O\n0.362046 0.749821 0.402993 O\n0.285619 0.494277 0.641047 O\n0.387775 0.637954 0.736327 O\n0.348273 0.559654 0.979518 O\n0.440346 0.788618 0.646185 O\n0.479674 0.845660 0.014942 O\n0.365986 0.520326 0.348275 O\n0.175073 0.152131 0.679544 O\n0.200574 0.197254 0.019617 O\n0.270328 0.346028 0.801444 O\n0.327087 0.394478 0.119258 O\n0.505723 0.791341 0.307714 O\n0.195417 0.131007 0.329158 O\n0.286601 0.301259 0.467369 O\n0.311978 0.329120 0.225711 O\n0.520057 0.706474 0.856949 O\n0.605522 0.932609 0.785925 O\n0.537787 0.722007 0.189960 O\n0.317454 0.287619 0.919522 O\n0.670880 0.982858 0.892377 O\n0.509267 0.646120 0.507710 O\n0.355759 0.268477 0.589076 O\n0.653972 0.924300 0.468110 O\n0.698741 0.985342 0.134035 O\n0.301259 0.014658 0.634035 O\n0.346028 0.075700 0.968110 O\n0.644241 0.731523 0.089076 O\n0.490733 0.353880 0.007710 O\n0.329120 0.017142 0.392377 O\n0.682546 0.712381 0.419522 O\n0.462213 0.277993 0.689960 O\n0.394478 0.067391 0.285925 O\n0.479943 0.293526 0.356949 O\n0.688022 0.670880 0.725711 O\n0.713399 0.698741 0.967369 O\n0.804583 0.868993 0.829158 O\n0.494277 0.208659 0.807714 O\n0.672913 0.605522 0.619258 O\n0.729672 0.653972 0.301444 O\n0.799426 0.802746 0.519617 O\n0.824927 0.847869 0.179544 O\n0.634014 0.479674 0.848275 O\n0.520326 0.154340 0.514942 O\n0.559654 0.211382 0.146185 O\n0.651727 0.440346 0.479518 O\n0.612225 0.362046 0.236327 O\n0.714381 0.505723 0.141047 O\n0.637954 0.250179 0.902993 O\n0.813583 0.520057 0.690282 O\n0.815780 0.537787 0.023293 O\n0.935590 0.804583 0.662492 O\n0.749821 0.387775 0.569660 O\n0.977057 0.824927 0.012878 O\n0.912718 0.644241 0.922409 O\n0.996679 0.799426 0.352950 O\n0.863147 0.509267 0.341043 O\n0.646120 0.136853 0.674377 O\n0.970165 0.682546 0.252855 O\n0.706474 0.186417 0.023616 O\n0.788618 0.348273 0.812851 O\n0.722007 0.184220 0.356627 O\n0.791341 0.285619 0.474380 O\n0.845660 0.365986 0.181608 O\n0.712381 0.029835 0.586188 O\n0.731523 0.087282 0.255743 O\n0.932609 0.327087 0.952591 O\n0.924300 0.270328 0.634777 O\n0.802746 0.003321 0.686284 O\n0.868993 0.064410 0.995825 O\n0.982858 0.311978 0.059044 O\n0.847869 0.022943 0.346211 O\n0.985342 0.286601 0.300702 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.3691112734992785,
"density_atomic": 0.08583720678008969,
"volume": 1957.1932300920157,
"volume_molar": 7.015769717936421,
"formula_full": "Li24 Cu24 P24 O96",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -1106.77156362,
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"updated_at": "2021-11-28T01:35:08.034000Z",
"spacegroup": 170
},
{
"id": "mp-1077691",
"created_at": "2022-09-04T14:47:12.382227Z",
"structure_string": "Sr4 Ca28 Mn24 Fe8 O80\n1.0\n-0.000198 0.008476 10.935962\n11.141621 0.007980 -0.000181\n-5.559743 15.355280 -5.456095\nSr Ca Mn Fe O\n4 28 24 8 80\ndirect\n0.308340 0.560723 0.609854 Sr\n0.057784 0.297894 0.610783 Sr\n0.559786 0.299122 0.611132 Sr\n0.447684 0.200381 0.889485 Sr\n0.304627 0.064186 0.107879 Ca\n0.302245 0.060205 0.603913 Ca\n0.305556 0.565633 0.108497 Ca\n0.806022 0.063818 0.107673 Ca\n0.806225 0.061418 0.606414 Ca\n0.806936 0.564581 0.108326 Ca\n0.807354 0.563124 0.605988 Ca\n0.199379 0.435492 0.391576 Ca\n0.197319 0.437451 0.895178 Ca\n0.198026 0.936003 0.391766 Ca\n0.198293 0.935810 0.893320 Ca\n0.698307 0.435692 0.392638 Ca\n0.699693 0.438266 0.895356 Ca\n0.699682 0.936580 0.392079 Ca\n0.700088 0.938209 0.893421 Ca\n0.056183 0.294115 0.108235 Ca\n0.055543 0.792874 0.107575 Ca\n0.055476 0.794837 0.606075 Ca\n0.556127 0.293731 0.108396 Ca\n0.556333 0.794279 0.108557 Ca\n0.556550 0.794699 0.606362 Ca\n0.448079 0.207204 0.391573 Ca\n0.449856 0.706239 0.392599 Ca\n0.449352 0.707057 0.894765 Ca\n0.948247 0.205879 0.391692 Ca\n0.950596 0.206014 0.892228 Ca\n0.948857 0.706071 0.392325 Ca\n0.947736 0.707237 0.892993 Ca\n0.005353 0.999346 0.499200 Mn\n0.003366 0.499697 0.497537 Mn\n0.505207 0.498849 0.497066 Mn\n0.256007 0.250968 0.001585 Mn\n0.253056 0.247737 0.496086 Mn\n0.254564 0.749500 0.498052 Mn\n0.754349 0.248385 0.498466 Mn\n0.755266 0.749871 0.499197 Mn\n0.109594 0.095663 0.249474 Mn\n0.107883 0.093071 0.751058 Mn\n0.110091 0.597690 0.250760 Mn\n0.107881 0.601781 0.751510 Mn\n0.609596 0.096425 0.250940 Mn\n0.613140 0.093720 0.748633 Mn\n0.609258 0.597625 0.251303 Mn\n0.616492 0.602709 0.752421 Mn\n0.359001 0.404289 0.248813 Mn\n0.362568 0.405759 0.752575 Mn\n0.359235 0.902157 0.250367 Mn\n0.357130 0.902059 0.747818 Mn\n0.859071 0.403579 0.249213 Mn\n0.863208 0.403883 0.751033 Mn\n0.861198 0.902857 0.251012 Mn\n0.859355 0.900376 0.748846 Mn\n0.006386 0.002400 0.001466 Fe\n0.005368 0.498108 0.999176 Fe\n0.505451 0.000732 0.001755 Fe\n0.504637 0.998366 0.498001 Fe\n0.505750 0.500590 0.001969 Fe\n0.255009 0.750615 0.000607 Fe\n0.756617 0.250397 0.001134 Fe\n0.756454 0.751037 0.001320 Fe\n0.122592 0.116350 0.484324 O\n0.124772 0.122499 0.987364 O\n0.122727 0.623093 0.486186 O\n0.123849 0.621019 0.989162 O\n0.622821 0.118197 0.484982 O\n0.627073 0.119008 0.992300 O\n0.623891 0.621542 0.487921 O\n0.624507 0.621751 0.989696 O\n0.139577 0.379660 0.015793 O\n0.131626 0.374110 0.503709 O\n0.135467 0.880763 0.012164 O\n0.134821 0.878918 0.509628 O\n0.636735 0.381929 0.014797 O\n0.636451 0.380726 0.508829 O\n0.634833 0.879055 0.012500 O\n0.636021 0.877648 0.510375 O\n0.371359 0.115917 0.487795 O\n0.370994 0.118217 0.990965 O\n0.374454 0.618749 0.486247 O\n0.373899 0.618198 0.989775 O\n0.871150 0.115246 0.485253 O\n0.874169 0.117141 0.986399 O\n0.871652 0.620573 0.487465 O\n0.873967 0.617822 0.988023 O\n0.384779 0.382876 0.015300 O\n0.382881 0.378102 0.505320 O\n0.385819 0.882353 0.012406 O\n0.384414 0.879893 0.509850 O\n0.886382 0.383172 0.012770 O\n0.878671 0.380196 0.507545 O\n0.886378 0.883765 0.013269 O\n0.885259 0.881270 0.511454 O\n0.082496 0.098746 0.133395 O\n0.079575 0.085780 0.629977 O\n0.082681 0.595590 0.136125 O\n0.073294 0.590499 0.633980 O\n0.580905 0.095946 0.137144 O\n0.583020 0.084763 0.632303 O\n0.580876 0.597012 0.137143 O\n0.577326 0.590167 0.632945 O\n0.448988 0.405624 0.366796 O\n0.448273 0.409745 0.866431 O\n0.445164 0.904668 0.365543 O\n0.443864 0.909349 0.863868 O\n0.941545 0.406859 0.363778 O\n0.954309 0.400746 0.867997 O\n0.944389 0.905563 0.367510 O\n0.947450 0.905052 0.863677 O\n0.327453 0.285283 0.130038 O\n0.322133 0.294778 0.633231 O\n0.329757 0.790760 0.135233 O\n0.326380 0.794366 0.631353 O\n0.832254 0.289362 0.135582 O\n0.821779 0.285075 0.629156 O\n0.832894 0.788993 0.135820 O\n0.827309 0.789271 0.631885 O\n0.197523 0.210537 0.366965 O\n0.194865 0.215392 0.871774 O\n0.194675 0.710023 0.366506 O\n0.195342 0.713501 0.866592 O\n0.694712 0.208967 0.366409 O\n0.691286 0.208059 0.863948 O\n0.695677 0.710555 0.367487 O\n0.700193 0.715663 0.866232 O\n0.427252 0.072515 0.250161 O\n0.428940 0.063843 0.741229 O\n0.429765 0.576584 0.250340 O\n0.436198 0.573887 0.757644 O\n0.925018 0.069832 0.250095 O\n0.919865 0.068054 0.749292 O\n0.925080 0.574070 0.250313 O\n0.928300 0.578107 0.749649 O\n0.173054 0.430907 0.250144 O\n0.186349 0.439085 0.758376 O\n0.178884 0.923539 0.249862 O\n0.179209 0.919607 0.750045 O\n0.677715 0.427218 0.250219 O\n0.683778 0.441189 0.759133 O\n0.674462 0.927750 0.250210 O\n0.675932 0.922292 0.749853 O\n",
"nsites": 144,
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"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.007646230429964,
"density_atomic": 0.0769249474423865,
"volume": 1871.9544801489772,
"volume_molar": 7.828592622062338,
"formula_full": "Sr4 Ca28 Mn24 Fe8 O80",
"formula_reduced": "SrCa7Mn6(FeO10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1106.78858789,
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"energy_uncorrected": -993.74858789,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:54.269000Z",
"spacegroup": 1
},
{
"id": "mp-1099672",
"created_at": "2022-09-04T14:40:34.745003Z",
"structure_string": "Sr20 Ca12 Mn28 Fe4 O80\n1.0\n-0.006785 -0.015914 11.015761\n11.118146 0.005614 -0.007113\n-5.547435 15.972021 -5.526044\nSr Ca Mn Fe O\n20 12 28 4 80\ndirect\n0.307932 0.057470 0.608104 Sr\n0.307782 0.558845 0.608666 Sr\n0.807918 0.058939 0.608860 Sr\n0.808956 0.558599 0.610361 Sr\n0.196924 0.439394 0.387797 Sr\n0.199656 0.442038 0.892632 Sr\n0.697613 0.440281 0.388575 Sr\n0.697664 0.940580 0.387821 Sr\n0.700563 0.940798 0.893330 Sr\n0.058872 0.299963 0.609154 Sr\n0.059263 0.801117 0.609647 Sr\n0.559097 0.301660 0.610206 Sr\n0.558669 0.800510 0.609551 Sr\n0.447527 0.198307 0.388075 Sr\n0.450286 0.202545 0.892534 Sr\n0.447338 0.698660 0.388139 Sr\n0.449227 0.701393 0.893070 Sr\n0.947482 0.196930 0.387382 Sr\n0.949947 0.200866 0.892545 Sr\n0.948210 0.699356 0.387832 Sr\n0.304936 0.063762 0.105736 Ca\n0.306227 0.563738 0.105773 Ca\n0.804812 0.062468 0.104967 Ca\n0.804742 0.562305 0.105120 Ca\n0.200526 0.938861 0.392910 Ca\n0.201119 0.939465 0.896953 Ca\n0.702796 0.440501 0.896853 Ca\n0.056422 0.292078 0.106312 Ca\n0.056295 0.793037 0.106452 Ca\n0.555414 0.293281 0.106097 Ca\n0.555240 0.792475 0.106000 Ca\n0.953565 0.708068 0.897888 Ca\n0.003230 0.999009 0.497731 Mn\n0.002877 0.499807 0.499153 Mn\n0.502456 0.999359 0.498015 Mn\n0.507627 0.501427 0.003679 Mn\n0.503227 0.499450 0.498940 Mn\n0.257423 0.251852 0.003530 Mn\n0.252513 0.247774 0.497577 Mn\n0.256466 0.753162 0.003983 Mn\n0.252494 0.749075 0.497867 Mn\n0.757508 0.253422 0.004538 Mn\n0.753116 0.249732 0.499014 Mn\n0.753503 0.749454 0.499154 Mn\n0.105730 0.091580 0.244873 Mn\n0.112060 0.095469 0.752556 Mn\n0.105865 0.597405 0.243346 Mn\n0.109269 0.602109 0.753700 Mn\n0.604819 0.092627 0.243274 Mn\n0.612176 0.100390 0.751678 Mn\n0.605486 0.593635 0.244629 Mn\n0.615336 0.597562 0.754795 Mn\n0.355340 0.401478 0.245130 Mn\n0.363411 0.404677 0.751873 Mn\n0.352777 0.902408 0.246715 Mn\n0.360261 0.904777 0.755125 Mn\n0.856066 0.402316 0.245148 Mn\n0.861258 0.408627 0.757112 Mn\n0.857864 0.899055 0.243347 Mn\n0.865487 0.900458 0.753567 Mn\n0.008224 0.001025 0.003770 Fe\n0.006526 0.501458 0.002896 Fe\n0.505881 0.002182 0.004143 Fe\n0.757345 0.750188 0.003040 Fe\n0.125543 0.118586 0.490686 O\n0.128667 0.120384 0.993444 O\n0.124657 0.622600 0.493580 O\n0.125318 0.627757 0.993640 O\n0.624828 0.123401 0.494605 O\n0.629191 0.127022 0.997099 O\n0.625352 0.623132 0.494666 O\n0.627638 0.618082 0.994117 O\n0.138307 0.379402 0.014704 O\n0.129221 0.375903 0.503729 O\n0.135852 0.879152 0.011874 O\n0.129823 0.876649 0.500948 O\n0.638331 0.381367 0.014156 O\n0.629449 0.376642 0.503431 O\n0.635144 0.879542 0.014411 O\n0.629482 0.876593 0.503645 O\n0.371135 0.116801 0.490042 O\n0.373086 0.121258 0.993953 O\n0.375118 0.621509 0.494302 O\n0.377024 0.624627 0.997446 O\n0.875952 0.122182 0.494938 O\n0.877820 0.122843 0.996793 O\n0.875160 0.621804 0.494011 O\n0.874516 0.617623 0.990087 O\n0.388533 0.384860 0.015403 O\n0.379666 0.376187 0.503445 O\n0.382648 0.883587 0.013943 O\n0.377740 0.877209 0.501651 O\n0.884302 0.381976 0.013606 O\n0.879535 0.377147 0.503488 O\n0.887804 0.881181 0.013036 O\n0.879847 0.877291 0.503046 O\n0.085195 0.091835 0.134486 O\n0.080006 0.080966 0.639440 O\n0.080191 0.594091 0.131860 O\n0.072770 0.583482 0.639197 O\n0.578671 0.094545 0.132945 O\n0.574511 0.083004 0.637551 O\n0.583998 0.597753 0.136740 O\n0.580236 0.582370 0.641381 O\n0.434347 0.418997 0.358959 O\n0.444314 0.416028 0.865416 O\n0.435848 0.918819 0.359917 O\n0.444234 0.919101 0.870285 O\n0.934293 0.418625 0.358879 O\n0.945672 0.414455 0.869946 O\n0.936180 0.918793 0.357571 O\n0.946854 0.910374 0.868576 O\n0.334222 0.288881 0.138190 O\n0.326377 0.303593 0.638806 O\n0.327922 0.790834 0.137770 O\n0.323494 0.807040 0.641387 O\n0.833415 0.290303 0.137326 O\n0.826832 0.311210 0.643353 O\n0.833320 0.786730 0.133257 O\n0.827294 0.804841 0.639992 O\n0.182497 0.192782 0.357481 O\n0.191437 0.204115 0.863175 O\n0.183344 0.697182 0.356983 O\n0.192421 0.709143 0.866098 O\n0.682769 0.188800 0.357218 O\n0.690133 0.208334 0.864816 O\n0.683938 0.690330 0.358333 O\n0.695324 0.703502 0.868399 O\n0.428387 0.062083 0.240015 O\n0.440482 0.064173 0.752201 O\n0.429500 0.564878 0.239785 O\n0.441218 0.568164 0.751901 O\n0.928671 0.064545 0.238595 O\n0.940373 0.065373 0.751888 O\n0.930493 0.564279 0.239861 O\n0.938287 0.576736 0.760944 O\n0.179544 0.427610 0.239872 O\n0.190950 0.440299 0.752391 O\n0.177458 0.922643 0.247249 O\n0.188553 0.931704 0.759948 O\n0.679704 0.425444 0.239882 O\n0.688173 0.431247 0.759987 O\n0.681229 0.925943 0.239395 O\n0.693583 0.938492 0.753187 O\n",
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"density": 4.479200572497499,
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"formula_full": "Sr20 Ca12 Mn28 Fe4 O80",
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"updated_at": "2021-11-28T01:35:05.725000Z",
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},
{
"id": "mp-1196034",
"created_at": "2022-09-04T14:41:31.690040Z",
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"elements": [
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],
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"density": 5.145522730255607,
"density_atomic": 0.07631118917729449,
"volume": 1677.3424890892006,
"volume_molar": 7.891556696893696,
"formula_full": "Pr24 Si16 B8 O80",
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"updated_at": "2021-11-28T01:35:22.188000Z",
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},
{
"id": "mp-1099831",
"created_at": "2022-09-04T14:42:08.393571Z",
"structure_string": "Ca28 Mg4 Mn28 Fe4 O80\n1.0\n-0.050432 -0.051929 10.889665\n11.137501 0.002312 -0.051249\n-5.539756 14.984944 -5.491960\nCa Mg Mn Fe O\n28 4 28 4 80\ndirect\n0.306705 0.063543 0.607827 Ca\n0.307374 0.562668 0.605693 Ca\n0.806651 0.063229 0.608591 Ca\n0.804658 0.563401 0.108787 Ca\n0.807157 0.563207 0.606900 Ca\n0.194663 0.432995 0.389112 Ca\n0.199810 0.438197 0.894179 Ca\n0.195442 0.936510 0.387600 Ca\n0.201623 0.938634 0.897198 Ca\n0.694836 0.435434 0.390864 Ca\n0.697350 0.435899 0.892769 Ca\n0.694591 0.935550 0.390179 Ca\n0.699909 0.935024 0.896045 Ca\n0.054845 0.293395 0.110572 Ca\n0.055481 0.292735 0.607776 Ca\n0.054810 0.791914 0.606415 Ca\n0.555936 0.293100 0.109453 Ca\n0.555398 0.292994 0.607415 Ca\n0.552339 0.791258 0.108829 Ca\n0.556262 0.790698 0.605529 Ca\n0.446893 0.203640 0.386184 Ca\n0.451748 0.204558 0.890910 Ca\n0.445711 0.707559 0.387321 Ca\n0.450982 0.707175 0.892074 Ca\n0.948632 0.204128 0.387917 Ca\n0.947863 0.203528 0.891479 Ca\n0.948062 0.708570 0.390947 Ca\n0.952763 0.706968 0.896847 Ca\n0.285098 0.074452 0.115330 Mg\n0.287963 0.570979 0.110659 Mg\n0.781131 0.075892 0.112934 Mg\n0.030527 0.790064 0.113377 Mg\n0.006420 0.999730 0.498557 Mn\n0.005618 0.496793 0.498271 Mn\n0.504915 0.999503 0.497519 Mn\n0.506615 0.499433 0.001816 Mn\n0.504565 0.496258 0.496575 Mn\n0.263083 0.253397 0.005384 Mn\n0.255737 0.247061 0.498554 Mn\n0.261021 0.750053 0.006019 Mn\n0.255906 0.749896 0.499210 Mn\n0.760333 0.246796 0.001681 Mn\n0.755168 0.247757 0.499122 Mn\n0.753786 0.749153 0.498318 Mn\n0.099063 0.090174 0.242657 Mn\n0.112653 0.092696 0.752669 Mn\n0.108524 0.603896 0.248922 Mn\n0.108330 0.600685 0.752011 Mn\n0.600168 0.095932 0.246285 Mn\n0.612275 0.088545 0.750109 Mn\n0.596939 0.594164 0.245012 Mn\n0.609237 0.599350 0.749925 Mn\n0.355330 0.406702 0.243432 Mn\n0.360032 0.408023 0.750419 Mn\n0.346901 0.901394 0.239575 Mn\n0.355931 0.899209 0.750021 Mn\n0.859128 0.404485 0.247570 Mn\n0.861809 0.406946 0.751399 Mn\n0.858025 0.913451 0.246970 Mn\n0.859467 0.898094 0.751842 Mn\n0.010148 0.999868 0.005886 Fe\n0.009658 0.499413 0.001658 Fe\n0.505098 0.002357 0.003204 Fe\n0.760506 0.751794 0.005825 Fe\n0.122889 0.117552 0.482469 O\n0.130510 0.121750 0.987260 O\n0.123503 0.618695 0.485266 O\n0.132087 0.618131 0.987159 O\n0.620854 0.116571 0.480707 O\n0.628610 0.116485 0.984069 O\n0.623013 0.619139 0.486689 O\n0.624141 0.616886 0.987945 O\n0.155804 0.391179 0.032911 O\n0.139321 0.378437 0.514963 O\n0.148878 0.883834 0.028244 O\n0.137639 0.878683 0.513608 O\n0.640645 0.374857 0.017550 O\n0.638628 0.380144 0.515450 O\n0.645230 0.887203 0.020270 O\n0.636091 0.879626 0.512108 O\n0.370564 0.115040 0.480982 O\n0.378411 0.124182 0.983139 O\n0.372404 0.615777 0.484651 O\n0.375971 0.620296 0.979535 O\n0.870402 0.116061 0.481158 O\n0.877117 0.114405 0.985188 O\n0.872078 0.616963 0.485264 O\n0.876418 0.614083 0.984409 O\n0.391120 0.399377 0.029777 O\n0.383143 0.378639 0.508064 O\n0.386394 0.891806 0.022637 O\n0.387283 0.882806 0.513683 O\n0.893275 0.383441 0.022544 O\n0.884450 0.380626 0.511483 O\n0.901619 0.884411 0.026769 O\n0.884594 0.881172 0.510463 O\n0.108657 0.107479 0.138248 O\n0.080742 0.096770 0.629757 O\n0.091595 0.616575 0.136696 O\n0.077352 0.593920 0.632631 O\n0.604185 0.102988 0.137154 O\n0.581440 0.096559 0.628314 O\n0.594558 0.598121 0.134414 O\n0.573967 0.591261 0.630262 O\n0.451465 0.403338 0.367073 O\n0.450440 0.400186 0.871824 O\n0.441161 0.903771 0.365730 O\n0.443168 0.902937 0.867504 O\n0.950964 0.401037 0.369706 O\n0.960782 0.395859 0.870968 O\n0.950593 0.904372 0.368277 O\n0.951967 0.902296 0.869813 O\n0.340714 0.261398 0.130955 O\n0.333569 0.281854 0.629241 O\n0.346289 0.758893 0.129774 O\n0.327252 0.786883 0.631551 O\n0.831737 0.265105 0.129892 O\n0.831044 0.280817 0.628956 O\n0.850747 0.774944 0.136277 O\n0.828476 0.788115 0.632530 O\n0.184974 0.205316 0.363395 O\n0.203470 0.224493 0.875308 O\n0.196381 0.714764 0.367561 O\n0.194206 0.717850 0.870791 O\n0.683455 0.212261 0.365155 O\n0.706191 0.219922 0.871682 O\n0.682188 0.709888 0.363692 O\n0.696673 0.712885 0.867513 O\n0.409635 0.076901 0.235895 O\n0.422202 0.063918 0.750012 O\n0.409308 0.581607 0.236179 O\n0.425095 0.582827 0.749772 O\n0.910738 0.084403 0.235070 O\n0.922431 0.063014 0.750933 O\n0.929089 0.578365 0.249893 O\n0.924651 0.583307 0.751161 O\n0.171383 0.437443 0.249455 O\n0.172505 0.436519 0.750701 O\n0.152670 0.920363 0.235474 O\n0.173737 0.915806 0.751085 O\n0.671890 0.437560 0.250025 O\n0.672647 0.435060 0.750971 O\n0.670050 0.937559 0.249263 O\n0.674885 0.913328 0.750923 O\n",
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{
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{
"id": "mp-1099945",
"created_at": "2022-09-04T14:42:57.835683Z",
"structure_string": "K16 Na16 W32 O80\n1.0\n0.003136 0.019559 11.645137\n11.759202 0.024042 0.003512\n-5.849072 15.493078 -5.798095\nK Na W O\n16 16 32 80\ndirect\n0.305188 0.067430 0.108703 K\n0.302131 0.560161 0.106473 K\n0.805442 0.062662 0.110152 K\n0.803684 0.561170 0.108086 K\n0.201591 0.934757 0.393449 K\n0.191635 0.927724 0.881598 K\n0.702886 0.437674 0.397008 K\n0.691919 0.428075 0.883847 K\n0.701292 0.933705 0.394329 K\n0.058446 0.293382 0.109775 K\n0.053071 0.791115 0.105546 K\n0.553769 0.291002 0.108010 K\n0.553374 0.794138 0.104959 K\n0.452472 0.713150 0.395364 K\n0.439427 0.706186 0.881700 K\n0.940873 0.703858 0.881308 K\n0.299449 0.070869 0.604436 Na\n0.301638 0.563472 0.600530 Na\n0.803624 0.066970 0.603931 Na\n0.798384 0.568413 0.601824 Na\n0.204038 0.439624 0.406134 Na\n0.198672 0.434838 0.896826 Na\n0.697039 0.934207 0.895406 Na\n0.052089 0.282748 0.604071 Na\n0.050599 0.786975 0.600892 Na\n0.551102 0.285675 0.602889 Na\n0.553229 0.785871 0.602722 Na\n0.456365 0.216267 0.408392 Na\n0.448382 0.210614 0.896360 Na\n0.953568 0.218645 0.406466 Na\n0.946914 0.211314 0.895743 Na\n0.951053 0.717513 0.403994 Na\n0.005679 0.998201 0.995914 W\n0.015907 0.002094 0.504080 W\n0.002483 0.495456 0.994807 W\n0.014961 0.502429 0.502269 W\n0.503553 0.997736 0.993793 W\n0.514604 0.006078 0.506405 W\n0.504609 0.495674 0.994829 W\n0.515914 0.501652 0.506608 W\n0.254690 0.249195 0.995513 W\n0.264668 0.254621 0.505735 W\n0.252717 0.744315 0.992915 W\n0.264591 0.749632 0.503681 W\n0.755531 0.243880 0.993501 W\n0.768339 0.251981 0.506202 W\n0.753028 0.747652 0.993957 W\n0.765031 0.752973 0.506146 W\n0.099236 0.108965 0.259841 W\n0.087733 0.098071 0.748009 W\n0.096002 0.592990 0.256470 W\n0.087437 0.581899 0.737934 W\n0.597212 0.101680 0.257705 W\n0.584758 0.088339 0.746590 W\n0.598071 0.592166 0.250081 W\n0.587110 0.588443 0.742586 W\n0.346806 0.404073 0.260089 W\n0.336273 0.400279 0.748384 W\n0.348178 0.912453 0.248984 W\n0.336212 0.907943 0.738973 W\n0.855408 0.404511 0.252501 W\n0.841306 0.399371 0.743367 W\n0.852222 0.908535 0.251177 W\n0.833832 0.911885 0.746089 W\n0.130315 0.124557 0.490229 O\n0.123185 0.121329 0.985254 O\n0.128691 0.615985 0.483175 O\n0.122809 0.612939 0.982723 O\n0.633035 0.125531 0.494703 O\n0.623159 0.115221 0.981005 O\n0.632212 0.622360 0.493528 O\n0.622782 0.617783 0.984605 O\n0.131463 0.376396 0.002392 O\n0.148326 0.388118 0.522146 O\n0.133962 0.875136 0.005264 O\n0.146244 0.880981 0.519693 O\n0.632728 0.373253 0.004363 O\n0.648457 0.384612 0.523434 O\n0.633691 0.877554 0.003008 O\n0.648823 0.887878 0.525466 O\n0.382060 0.122988 0.489174 O\n0.374151 0.118920 0.982318 O\n0.380929 0.616616 0.492649 O\n0.371111 0.612756 0.983189 O\n0.883687 0.119928 0.488187 O\n0.874098 0.115242 0.982364 O\n0.884237 0.622501 0.491752 O\n0.872509 0.616193 0.985106 O\n0.382641 0.377036 0.002848 O\n0.397882 0.385603 0.521277 O\n0.381891 0.877184 0.004263 O\n0.399049 0.890547 0.526221 O\n0.885071 0.375722 0.005726 O\n0.900172 0.385867 0.521693 O\n0.880799 0.878042 0.003357 O\n0.897918 0.886111 0.521400 O\n0.073420 0.081670 0.137610 O\n0.092148 0.105999 0.639153 O\n0.069977 0.583195 0.139773 O\n0.091708 0.612539 0.638425 O\n0.571332 0.079804 0.136057 O\n0.586860 0.110155 0.642337 O\n0.574359 0.588841 0.134818 O\n0.595377 0.612454 0.640286 O\n0.447050 0.391477 0.367759 O\n0.439536 0.393813 0.857393 O\n0.448417 0.916578 0.365106 O\n0.440800 0.914552 0.854181 O\n0.954501 0.394428 0.364804 O\n0.935455 0.398487 0.856739 O\n0.947714 0.899501 0.364972 O\n0.943400 0.912865 0.857574 O\n0.324850 0.309054 0.138729 O\n0.339226 0.282117 0.640187 O\n0.325245 0.797909 0.137670 O\n0.337446 0.776139 0.639376 O\n0.830133 0.296520 0.136867 O\n0.851107 0.276719 0.640201 O\n0.828645 0.798468 0.137793 O\n0.838012 0.785825 0.642793 O\n0.201262 0.226852 0.367417 O\n0.189293 0.212115 0.857485 O\n0.207427 0.705464 0.366448 O\n0.186809 0.690481 0.854273 O\n0.704989 0.210519 0.367686 O\n0.701214 0.195927 0.855800 O\n0.699550 0.701220 0.366678 O\n0.681829 0.705770 0.855438 O\n0.443869 0.078328 0.273346 O\n0.418687 0.069881 0.750402 O\n0.440415 0.544304 0.250564 O\n0.418718 0.539205 0.730145 O\n0.947931 0.073533 0.276087 O\n0.923166 0.065518 0.749942 O\n0.939730 0.569610 0.270187 O\n0.918126 0.542227 0.727785 O\n0.192280 0.450186 0.273158 O\n0.172114 0.432249 0.751272 O\n0.187744 0.956590 0.247396 O\n0.166937 0.939735 0.728551 O\n0.696721 0.451023 0.253984 O\n0.672681 0.435313 0.731679 O\n0.691755 0.954593 0.248110 O\n0.666504 0.933986 0.746994 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"K",
"Na",
"W",
"O"
],
"chemical_system": "K-Na-O-W",
"density": 6.374871359105882,
"density_atomic": 0.06777893873157365,
"volume": 2124.5537728214695,
"volume_molar": 8.884973522305522,
"formula_full": "K16 Na16 W32 O80",
"formula_reduced": "KNaW2O5",
"formula_anonymous": "ABC2D5",
"energy": -1109.35530437,
"energy_per_atom": -7.703856280347223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -912.37930437,
"band_gap": 0.3776000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 63.9999519,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.759000Z",
"spacegroup": 1
}
]
}