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{
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{
"id": "mp-1223590",
"created_at": "2022-09-04T14:41:02.748060Z",
"structure_string": "K1 Mg1 Mn2 Al1 Ge3 O10 F2\n1.0\n2.740366 4.811248 -0.502866\n2.738288 -4.808884 -0.491316\n0.014449 0.012710 -10.701754\nK Mg Mn Al Ge O F\n1 1 2 1 3 10 2\ndirect\n0.493631 0.489632 0.024963 K\n0.331234 0.672439 0.494090 Mg\n0.997470 0.995232 0.489783 Mn\n0.678373 0.340670 0.489804 Mn\n0.095606 0.757422 0.223919 Al\n0.757215 0.089303 0.219228 Ge\n0.913996 0.243865 0.773417 Ge\n0.245798 0.907419 0.773069 Ge\n0.019182 0.016418 0.166253 O\n0.992666 0.989135 0.839491 O\n0.872118 0.443829 0.166857 O\n0.447786 0.875314 0.159461 O\n0.115750 0.551719 0.842662 O\n0.556338 0.117171 0.838524 O\n0.048694 0.703632 0.393456 O\n0.688752 0.024133 0.391142 O\n0.975028 0.306166 0.607208 O\n0.298969 0.957498 0.606700 O\n0.365529 0.386999 0.400800 F\n0.605862 0.632006 0.599176 F\n",
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"formula_full": "K1 Mg1 Mn2 Al1 Ge3 O10 F2",
"formula_reduced": "KMgMn2AlGe3(O5F)2",
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"updated_at": "2021-11-28T01:35:09.324000Z",
"spacegroup": 1
},
{
"id": "mp-1202345",
"created_at": "2022-09-04T14:48:07.921229Z",
"structure_string": "Na12 Li4 Y6 Zr6 P12 C4 O68\n1.0\n11.085585 0.000000 0.000000\n0.007430 11.089581 0.000000\n0.008407 0.014958 11.123642\nNa Li Y Zr P C O\n12 4 6 6 12 4 68\ndirect\n0.185471 0.506137 0.673207 Na\n0.185165 0.479852 0.001281 Na\n0.510492 0.481876 0.674776 Na\n0.186148 0.155002 0.325934 Na\n0.186984 0.830414 0.347769 Na\n0.859169 0.154505 0.998971 Na\n0.510401 0.830364 0.326581 Na\n0.835745 0.832263 0.998868 Na\n0.509297 0.502746 0.997810 Na\n0.837307 0.155094 0.673657 Na\n0.856329 0.833343 0.672778 Na\n0.511098 0.155009 0.346442 Na\n0.041004 0.686531 0.142337 Li\n0.040440 0.300280 0.528979 Li\n0.654247 0.686963 0.530739 Li\n0.652734 0.296853 0.140052 Li\n0.848958 0.175760 0.336558 Y\n0.531264 0.493133 0.336414 Y\n0.848798 0.493060 0.018722 Y\n0.166972 0.493178 0.336867 Y\n0.849453 0.810573 0.336901 Y\n0.849217 0.494001 0.654882 Y\n0.572214 0.993048 0.837250 Zr\n0.348780 0.993522 0.607044 Zr\n0.348391 0.769880 0.836455 Zr\n0.122643 0.994925 0.836206 Zr\n0.349611 0.217825 0.836734 Zr\n0.350170 0.994042 0.066159 Zr\n0.363579 0.301875 0.145581 P\n0.038119 0.687229 0.851162 P\n0.658226 0.301793 0.851356 P\n0.658075 0.977717 0.527090 P\n0.363508 0.684164 0.528516 P\n0.658162 0.008068 0.146165 P\n0.040155 0.302869 0.820819 P\n0.657741 0.684370 0.821055 P\n0.040522 0.978037 0.146784 P\n0.332697 0.302589 0.526935 P\n0.040123 0.008746 0.527067 P\n0.332340 0.683280 0.145324 P\n0.966286 0.610217 0.454454 C\n0.966791 0.375202 0.218376 C\n0.730530 0.611213 0.217930 C\n0.730892 0.375183 0.455519 C\n0.205058 0.640397 0.189848 O\n0.688143 0.991945 0.661949 O\n0.968754 0.374711 0.917175 O\n0.683626 0.657772 0.313939 O\n0.346012 0.653049 0.010390 O\n0.683614 0.470874 0.502603 O\n0.683785 0.328423 0.359774 O\n0.683064 0.515948 0.170436 O\n0.522977 0.992730 0.495367 O\n0.349324 0.819420 0.496869 O\n0.688549 0.166417 0.836985 O\n0.687001 0.819888 0.836312 O\n0.968971 0.911243 0.456546 O\n0.490528 0.345444 0.189791 O\n0.490304 0.639884 0.484129 O\n0.428608 0.610468 0.216444 O\n0.428534 0.375061 0.455059 O\n0.522698 0.653194 0.837077 O\n0.174244 0.660508 0.836458 O\n0.349409 0.654403 0.663604 O\n0.010206 0.994072 0.012068 O\n0.009442 0.167557 0.836367 O\n0.004606 0.822171 0.838184 O\n0.347807 0.332762 0.661668 O\n0.175552 0.332794 0.835643 O\n0.349938 0.332061 0.010518 O\n0.871098 0.327941 0.171335 O\n0.013404 0.328715 0.314543 O\n0.701359 0.135245 0.189997 O\n0.730080 0.074515 0.456163 O\n0.522935 0.993042 0.177745 O\n0.175690 0.991982 0.178349 O\n0.349429 0.166651 0.177044 O\n0.014029 0.470893 0.171160 O\n0.826869 0.658041 0.171489 O\n0.701548 0.345442 0.978331 O\n0.731338 0.613021 0.916364 O\n0.995750 0.640596 0.977538 O\n0.013251 0.657015 0.358596 O\n0.013362 0.514286 0.501416 O\n0.870542 0.657580 0.501393 O\n0.729853 0.373140 0.754689 O\n0.522769 0.332436 0.836532 O\n0.969199 0.074858 0.218310 O\n0.730250 0.911236 0.216877 O\n0.969787 0.614922 0.752953 O\n0.701714 0.850483 0.483334 O\n0.265585 0.613229 0.458272 O\n0.996116 0.345982 0.693951 O\n0.701176 0.641527 0.693765 O\n0.996221 0.850775 0.189681 O\n0.205123 0.345396 0.483328 O\n0.175376 0.994462 0.495679 O\n0.688169 0.994198 0.011197 O\n0.995870 0.135585 0.483027 O\n0.348587 0.167662 0.495397 O\n0.348524 0.818187 0.176605 O\n0.827084 0.328219 0.502011 O\n0.009625 0.994826 0.662047 O\n0.265366 0.372699 0.215605 O\n0.236848 0.106340 0.722501 O\n0.461411 0.105936 0.950655 O\n0.461063 0.881449 0.722164 O\n0.236497 0.883166 0.950544 O\n0.459499 0.104430 0.723925 O\n0.237943 0.885083 0.725333 O\n0.458921 0.882315 0.949378 O\n0.237934 0.104066 0.948672 O\n",
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"elements": [
"Na",
"Li",
"Y",
"Zr",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Na-O-P-Y-Zr",
"density": 3.511905074125139,
"density_atomic": 0.08190252023892666,
"volume": 1367.4792872462622,
"volume_molar": 7.352814959090592,
"formula_full": "Na12 Li4 Y6 Zr6 P12 C4 O68",
"formula_reduced": "Na6Li2Y3Zr3P6(CO17)2",
"formula_anonymous": "A2B2C3D3E6F6G34",
"energy": -885.59922823,
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"updated_at": "2021-11-28T01:38:30.078000Z",
"spacegroup": 1
},
{
"id": "mp-1221911",
"created_at": "2022-09-04T14:46:59.519957Z",
"structure_string": "Na4 Ca8 Zr2 Nb2 Si8 O34 F2\n1.0\n10.461503 0.000000 0.000000\n0.000000 7.431617 0.000000\n0.000000 3.812119 10.401903\nNa Ca Zr Nb Si O F\n4 8 2 2 8 34 2\ndirect\n0.421779 0.957499 0.361835 Na\n0.921779 0.042501 0.638165 Na\n0.568638 0.300573 0.125964 Na\n0.068638 0.699427 0.874036 Na\n0.221383 0.299528 0.158547 Ca\n0.721383 0.700472 0.841453 Ca\n0.190487 0.802354 0.149899 Ca\n0.690487 0.197646 0.850101 Ca\n0.426968 0.433273 0.367312 Ca\n0.926968 0.566727 0.632688 Ca\n0.805775 0.955677 0.349365 Ca\n0.305775 0.044323 0.650635 Ca\n0.809173 0.458648 0.349604 Zr\n0.309173 0.541352 0.650396 Zr\n0.557638 0.794529 0.116813 Nb\n0.057638 0.205471 0.883187 Nb\n0.124848 0.372016 0.430577 Si\n0.624848 0.627984 0.569423 Si\n0.878415 0.804388 0.076627 Si\n0.378415 0.195612 0.923373 Si\n0.125030 0.935472 0.434271 Si\n0.625030 0.064528 0.565729 Si\n0.874013 0.382531 0.070534 Si\n0.374013 0.617469 0.929466 Si\n0.002865 0.937683 0.015902 O\n0.502865 0.062317 0.984098 O\n0.007896 0.312185 0.017928 O\n0.507896 0.687815 0.982072 O\n0.980732 0.859863 0.470542 O\n0.480732 0.140137 0.529458 O\n0.976828 0.408278 0.466151 O\n0.476828 0.591722 0.533849 O\n0.900991 0.614291 0.034742 O\n0.400991 0.385709 0.965258 O\n0.739916 0.891884 0.014716 O\n0.239916 0.108116 0.985284 O\n0.168752 0.975819 0.287362 O\n0.668752 0.024181 0.712638 O\n0.142760 0.136054 0.471554 O\n0.642760 0.863946 0.528446 O\n0.400830 0.267938 0.249865 O\n0.900830 0.732062 0.750135 O\n0.880065 0.738380 0.233670 O\n0.380065 0.261620 0.766330 O\n0.734869 0.589172 0.473284 O\n0.234869 0.410828 0.526716 O\n0.747943 0.355811 0.995851 O\n0.247943 0.644189 0.004149 O\n0.641262 0.567473 0.230047 O\n0.141262 0.432527 0.769953 O\n0.163468 0.487236 0.283702 O\n0.663468 0.512764 0.716298 O\n0.863322 0.291565 0.228947 O\n0.363322 0.708435 0.771053 O\n0.731057 0.198950 0.460240 O\n0.231057 0.801050 0.539760 O\n0.410086 0.762982 0.212160 O\n0.910086 0.237018 0.787840 O\n0.626211 0.962125 0.227295 F\n0.126211 0.037875 0.772705 F\n",
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},
{
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"id": "mp-1223878",
"created_at": "2022-09-04T14:44:19.887964Z",
"structure_string": "K2 Al1 Fe1 B2 P4 H2 O18\n1.0\n5.098297 0.007154 0.851843\n0.412200 8.181446 0.487531\n-0.024664 0.042931 8.344316\nK Al Fe B P H O\n2 1 1 2 4 2 18\ndirect\n0.277392 0.172554 0.382453 K\n0.724537 0.826483 0.616830 K\n0.732785 0.303487 0.691946 Al\n0.268109 0.694236 0.310290 Fe\n0.878238 0.233324 0.052830 B\n0.124020 0.768993 0.943708 B\n0.779690 0.435502 0.316664 P\n0.215194 0.554733 0.689653 P\n0.202327 0.088637 0.800947 P\n0.800759 0.918619 0.196432 P\n0.551302 0.358060 0.984665 H\n0.452359 0.639708 0.007144 H\n0.131869 0.173663 0.966488 O\n0.872605 0.828343 0.034271 O\n0.752896 0.306013 0.461151 O\n0.251629 0.689480 0.549718 O\n0.504796 0.491124 0.276652 O\n0.488452 0.488439 0.723148 O\n0.970915 0.109506 0.704805 O\n0.031012 0.905961 0.293063 O\n0.457582 0.152610 0.706622 O\n0.551339 0.854748 0.297748 O\n0.940275 0.351918 0.163710 O\n0.061464 0.643609 0.841412 O\n0.264525 0.901968 0.839044 O\n0.728007 0.102042 0.151369 O\n0.715206 0.306435 0.932705 O\n0.295013 0.698586 0.058828 O\n0.039251 0.422617 0.658540 O\n0.936451 0.578603 0.347164 O\n",
"nsites": 30,
"nelements": 7,
"elements": [
"K",
"Al",
"Fe",
"B",
"P",
"H",
"O"
],
"chemical_system": "Al-B-Fe-H-K-O-P",
"density": 2.8456221471645082,
"density_atomic": 0.08617989992741415,
"volume": 348.1090141119657,
"volume_molar": 6.9878716093569455,
"formula_full": "K2 Al1 Fe1 B2 P4 H2 O18",
"formula_reduced": "K2AlFeB2P4(HO9)2",
"formula_anonymous": "ABC2D2E2F4G18",
"energy": -223.58563364000003,
"energy_per_atom": -7.452854454666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.96363364,
"band_gap": 2.8099,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0003708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.463000Z",
"spacegroup": 1
}
]
}