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{
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{
"id": "mp-1190908",
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"structure_string": "Ga18 Rh4\n1.0\n6.396412 0.000000 0.000000\n0.000000 6.472514 0.000000\n0.000000 0.529904 8.980733\nGa Rh\n18 4\ndirect\n0.500000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.518381 0.400376 0.233201 Ga\n0.018381 0.599624 0.266799 Ga\n0.481619 0.599624 0.766799 Ga\n0.981619 0.400376 0.733201 Ga\n0.218079 0.099623 0.273327 Ga\n0.718079 0.900377 0.226673 Ga\n0.781921 0.900377 0.726673 Ga\n0.281921 0.099623 0.773327 Ga\n0.298463 0.388309 0.500507 Ga\n0.798463 0.611691 0.999493 Ga\n0.701537 0.611691 0.499493 Ga\n0.201537 0.388309 0.000507 Ga\n0.896051 0.214270 0.457303 Ga\n0.396051 0.785730 0.042697 Ga\n0.103949 0.785730 0.542697 Ga\n0.603949 0.214270 0.957303 Ga\n0.877066 0.261326 0.167193 Rh\n0.377066 0.738674 0.332807 Rh\n0.122934 0.738674 0.832807 Rh\n0.622934 0.261326 0.667193 Rh\n",
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{
"id": "mp-780681",
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"structure_string": "Li3 Fe9 Si6 O24\n1.0\n5.090274 0.000000 0.000000\n-0.006851 8.896273 0.000000\n-2.454319 -4.245964 12.594369\nLi Fe Si O\n3 9 6 24\ndirect\n0.627804 0.901067 0.308102 Li\n0.510201 0.262457 0.140098 Li\n0.290984 0.982517 0.644322 Li\n0.002658 0.020216 0.003724 Fe\n0.740198 0.730995 0.512848 Fe\n0.786137 0.263656 0.816702 Fe\n0.711763 0.524483 0.657200 Fe\n0.077446 0.760695 0.162049 Fe\n0.391723 0.489694 0.959717 Fe\n0.301806 0.739582 0.807251 Fe\n0.127717 0.162162 0.462028 Fe\n0.058113 0.436430 0.312780 Fe\n0.968029 0.385899 0.066115 Si\n0.526635 0.866960 0.062005 Si\n0.804227 0.893208 0.747768 Si\n0.592514 0.334063 0.403468 Si\n0.185720 0.805631 0.403349 Si\n0.246139 0.366010 0.716116 Si\n0.997344 0.646869 0.397725 O\n0.904353 0.292824 0.380618 O\n0.977423 0.950711 0.407113 O\n0.855000 0.403488 0.176587 O\n0.978101 0.850558 0.652692 O\n0.663116 0.020763 0.041750 O\n0.705266 0.828834 0.163074 O\n0.618106 0.499441 0.502171 O\n0.467237 0.182283 0.426986 O\n0.710435 0.357905 0.969593 O\n0.595814 0.741709 0.730374 O\n0.404706 0.360596 0.297716 O\n0.572562 0.398188 0.737787 O\n0.629509 0.046790 0.757908 O\n0.413727 0.853002 0.510421 O\n0.315837 0.770334 0.297756 O\n0.227100 0.918919 0.091170 O\n0.152717 0.230973 0.045649 O\n0.158799 0.539471 0.074132 O\n0.473649 0.712380 0.953132 O\n0.144373 0.213087 0.608000 O\n0.170026 0.331166 0.820398 O\n0.113384 0.527725 0.702220 O\n0.028616 0.909184 0.859498 O\n",
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"formula_full": "Li3 Fe9 Si6 O24",
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},
{
"id": "mp-1042775",
"created_at": "2022-09-04T14:45:55.650103Z",
"structure_string": "Zn4 Co4 As8 O28\n1.0\n8.757169 0.000000 0.000000\n0.000000 7.351304 0.000000\n0.000000 3.944825 8.822583\nZn Co As O\n4 4 8 28\ndirect\n0.080282 0.719115 0.889149 Zn\n0.580282 0.280885 0.610851 Zn\n0.919718 0.280885 0.110851 Zn\n0.419718 0.719115 0.389149 Zn\n0.940452 0.183240 0.688392 Co\n0.440452 0.816760 0.811608 Co\n0.059548 0.816760 0.311608 Co\n0.559548 0.183240 0.188392 Co\n0.768684 0.568920 0.755647 As\n0.268684 0.431080 0.744353 As\n0.231316 0.431080 0.244353 As\n0.731316 0.568920 0.255647 As\n0.720765 0.989323 0.958030 As\n0.220765 0.010677 0.541970 As\n0.279235 0.010677 0.041970 As\n0.779235 0.989323 0.458030 As\n0.726454 0.144110 0.052629 O\n0.226454 0.855890 0.447371 O\n0.273546 0.855890 0.947371 O\n0.773546 0.144110 0.552629 O\n0.593533 0.635446 0.788816 O\n0.093533 0.364554 0.711184 O\n0.406467 0.364554 0.211184 O\n0.906467 0.635446 0.288816 O\n0.901231 0.536569 0.895081 O\n0.401231 0.463431 0.604919 O\n0.098769 0.463431 0.104919 O\n0.598769 0.536569 0.395081 O\n0.847752 0.751044 0.584204 O\n0.347752 0.248956 0.915796 O\n0.152248 0.248956 0.415796 O\n0.652248 0.751044 0.084204 O\n0.922203 0.039146 0.326906 O\n0.422203 0.960854 0.173094 O\n0.077797 0.960854 0.673094 O\n0.577797 0.039146 0.826906 O\n0.737250 0.364374 0.213100 O\n0.237250 0.635626 0.286900 O\n0.262750 0.635626 0.786900 O\n0.762750 0.364374 0.713100 O\n0.603769 0.959844 0.391163 O\n0.103769 0.040156 0.108837 O\n0.396231 0.040156 0.608837 O\n0.896231 0.959844 0.891163 O\n",
"nsites": 44,
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"elements": [
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"As",
"O"
],
"chemical_system": "As-Co-O-Zn",
"density": 4.516233049132985,
"density_atomic": 0.07746915343681052,
"volume": 567.9679982031765,
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"formula_full": "Zn4 Co4 As8 O28",
"formula_reduced": "ZnCoAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -281.32776516,
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"updated_at": "2021-11-28T01:37:17.073000Z",
"spacegroup": 14
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{
"id": "mp-762358",
"created_at": "2022-09-04T14:45:55.670076Z",
"structure_string": "La4 H36 S8 O48\n1.0\n6.961259 0.000000 0.000000\n0.000000 11.291253 0.000000\n0.000000 4.837946 12.752104\nLa H S O\n4 36 8 48\ndirect\n0.267702 0.855578 0.903512 La\n0.232298 0.855578 0.403512 La\n0.767702 0.144422 0.596488 La\n0.732298 0.144422 0.096488 La\n0.897829 0.852964 0.708641 H\n0.837642 0.872271 0.592564 H\n0.579708 0.806816 0.744583 H\n0.579246 0.686509 0.847741 H\n0.976896 0.652946 0.861322 H\n0.134481 0.680698 0.772436 H\n0.602171 0.852964 0.208641 H\n0.662358 0.872271 0.092564 H\n0.920292 0.806816 0.244583 H\n0.623385 0.635929 0.591122 H\n0.872064 0.626051 0.588464 H\n0.742994 0.546287 0.701683 H\n0.920754 0.686509 0.347741 H\n0.523104 0.652946 0.361322 H\n0.365519 0.680698 0.272436 H\n0.242994 0.453713 0.798317 H\n0.372064 0.373949 0.911536 H\n0.123385 0.364071 0.908878 H\n0.876615 0.635929 0.091122 H\n0.627936 0.626051 0.088464 H\n0.757006 0.546287 0.201683 H\n0.634481 0.319302 0.727564 H\n0.476896 0.347054 0.638678 H\n0.079246 0.313491 0.652259 H\n0.257006 0.453713 0.298317 H\n0.127936 0.373949 0.411536 H\n0.376615 0.364071 0.408878 H\n0.079708 0.193184 0.755417 H\n0.337642 0.127729 0.907436 H\n0.397829 0.147036 0.791359 H\n0.865519 0.319302 0.227564 H\n0.023104 0.347054 0.138678 H\n0.420754 0.313491 0.152259 H\n0.420292 0.193184 0.255417 H\n0.162358 0.127729 0.407436 H\n0.102171 0.147036 0.291359 H\n0.752286 0.984382 0.895090 S\n0.747714 0.984382 0.395090 S\n0.243825 0.572123 0.596617 S\n0.743825 0.427877 0.903383 S\n0.256175 0.572123 0.096617 S\n0.756175 0.427877 0.403383 S\n0.252286 0.015618 0.604910 S\n0.247714 0.015618 0.104910 S\n0.939951 0.919291 0.908401 O\n0.605484 0.890420 0.958106 O\n0.194290 0.971084 0.716838 O\n0.799643 0.892978 0.654829 O\n0.260496 0.907537 0.567655 O\n0.498725 0.757693 0.804774 O\n0.560049 0.919291 0.408401 O\n0.894516 0.890420 0.458106 O\n0.067999 0.718106 0.818264 O\n0.305710 0.971084 0.216838 O\n0.700357 0.892978 0.154829 O\n0.767126 0.555601 0.907486 O\n0.239504 0.907537 0.067655 O\n0.750564 0.624680 0.631088 O\n0.411964 0.655523 0.548252 O\n0.001275 0.757693 0.304774 O\n0.073996 0.639928 0.532971 O\n0.215651 0.565040 0.707523 O\n0.432001 0.718106 0.318264 O\n0.715651 0.434960 0.792477 O\n0.573996 0.360072 0.967029 O\n0.911964 0.344477 0.951748 O\n0.250564 0.375320 0.868912 O\n0.732874 0.555601 0.407486 O\n0.267126 0.444399 0.592514 O\n0.749436 0.624680 0.131088 O\n0.088036 0.655523 0.048252 O\n0.426004 0.639928 0.032971 O\n0.284349 0.565040 0.207523 O\n0.567999 0.281894 0.681736 O\n0.784349 0.434960 0.292477 O\n0.926004 0.360072 0.467029 O\n0.998725 0.242307 0.695226 O\n0.588036 0.344477 0.451748 O\n0.249436 0.375320 0.368912 O\n0.760496 0.092463 0.932345 O\n0.232874 0.444399 0.092514 O\n0.299643 0.107022 0.845171 O\n0.694290 0.028916 0.783162 O\n0.932001 0.281894 0.181736 O\n0.105484 0.109580 0.541894 O\n0.439951 0.080709 0.591599 O\n0.501275 0.242307 0.195226 O\n0.739504 0.092463 0.432345 O\n0.200357 0.107022 0.345171 O\n0.805710 0.028916 0.283162 O\n0.394516 0.109580 0.041894 O\n0.060049 0.080709 0.091599 O\n",
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"spacegroup": 14
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{
"id": "mp-1204499",
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"structure_string": "Ba8 Al16 Si16 O80\n1.0\n37.266944 0.000000 0.000000\n0.000000 5.378752 0.000000\n0.000000 0.030531 8.093613\nBa Al Si O\n8 16 16 80\ndirect\n0.000000 0.014205 0.958187 Ba\n0.251108 0.006263 0.962989 Ba\n0.748892 0.006263 0.962989 Ba\n0.500000 0.993818 0.962163 Ba\n0.123662 0.516256 0.962885 Ba\n0.876338 0.516256 0.962885 Ba\n0.374131 0.493867 0.960042 Ba\n0.625869 0.493867 0.960042 Ba\n0.041606 0.514255 0.702030 Al\n0.958394 0.514255 0.702030 Al\n0.290205 0.496667 0.710650 Al\n0.709795 0.496667 0.710650 Al\n0.166151 0.019020 0.704585 Al\n0.833849 0.019020 0.704585 Al\n0.416224 0.996579 0.714370 Al\n0.583776 0.996579 0.714370 Al\n0.207040 0.518671 0.706139 Al\n0.792960 0.518671 0.706139 Al\n0.458172 0.496509 0.714845 Al\n0.541828 0.496509 0.714845 Al\n0.083228 0.014163 0.702727 Al\n0.916772 0.014163 0.702727 Al\n0.332490 0.996509 0.712218 Al\n0.667510 0.996509 0.712218 Al\n0.041685 0.515895 0.289535 Si\n0.958315 0.515895 0.289535 Si\n0.291813 0.504840 0.298291 Si\n0.708187 0.504840 0.298291 Si\n0.166905 0.013650 0.291873 Si\n0.833095 0.013650 0.291873 Si\n0.416803 0.001369 0.301878 Si\n0.583197 0.001369 0.301878 Si\n0.208491 0.512834 0.293565 Si\n0.791509 0.512834 0.293565 Si\n0.458366 0.501071 0.302386 Si\n0.541634 0.501071 0.302386 Si\n0.083497 0.015747 0.290125 Si\n0.916503 0.015747 0.290125 Si\n0.333562 0.004082 0.299947 Si\n0.666438 0.004082 0.299947 Si\n0.041620 0.515389 0.483966 O\n0.958380 0.515389 0.483966 O\n0.291569 0.501856 0.492930 O\n0.708431 0.501856 0.492930 O\n0.166572 0.013855 0.486357 O\n0.833428 0.013855 0.486357 O\n0.416587 0.999148 0.496670 O\n0.583413 0.999148 0.496670 O\n0.208228 0.513892 0.488069 O\n0.791772 0.513892 0.488069 O\n0.458293 0.499126 0.497172 O\n0.541707 0.499126 0.497172 O\n0.083228 0.015408 0.484568 O\n0.916772 0.015408 0.484568 O\n0.333313 0.002407 0.494634 O\n0.666687 0.002407 0.494634 O\n0.000000 0.421862 0.781958 O\n0.247966 0.417811 0.789138 O\n0.752034 0.417811 0.789138 O\n0.500000 0.415365 0.796645 O\n0.124710 0.920337 0.783441 O\n0.875290 0.920337 0.783441 O\n0.374264 0.917172 0.795483 O\n0.625736 0.917172 0.795483 O\n0.000000 0.515280 0.208870 O\n0.250419 0.509042 0.215579 O\n0.749581 0.509042 0.215579 O\n0.500000 0.502879 0.222543 O\n0.125235 0.013527 0.210380 O\n0.874765 0.013527 0.210380 O\n0.375248 0.004625 0.220924 O\n0.624752 0.004625 0.220924 O\n0.062844 0.267173 0.209173 O\n0.937156 0.267173 0.209173 O\n0.312835 0.254884 0.219198 O\n0.687165 0.254884 0.219198 O\n0.188086 0.764596 0.212165 O\n0.811914 0.764596 0.212165 O\n0.437587 0.751571 0.222487 O\n0.562413 0.751571 0.222487 O\n0.187703 0.264310 0.212008 O\n0.812297 0.264310 0.212008 O\n0.437690 0.251455 0.222298 O\n0.562310 0.251455 0.222298 O\n0.062443 0.767010 0.209141 O\n0.937557 0.767010 0.209141 O\n0.312917 0.754703 0.219192 O\n0.687083 0.754703 0.219192 O\n0.050857 0.809615 0.782131 O\n0.949143 0.809615 0.782131 O\n0.301612 0.785018 0.793613 O\n0.698388 0.785018 0.793613 O\n0.173687 0.318859 0.781476 O\n0.826313 0.318859 0.781476 O\n0.427042 0.286777 0.796697 O\n0.572958 0.286777 0.796697 O\n0.199129 0.818234 0.783712 O\n0.800871 0.818234 0.783712 O\n0.447194 0.786494 0.797192 O\n0.552806 0.786494 0.797192 O\n0.073751 0.309337 0.782487 O\n0.926249 0.309337 0.782487 O\n0.320769 0.284682 0.795740 O\n0.679231 0.284682 0.795740 O\n0.000000 0.018073 0.553186 O\n0.251454 0.007807 0.563182 O\n0.748546 0.007807 0.563182 O\n0.500000 0.994848 0.574405 O\n0.124391 0.518722 0.552537 O\n0.875609 0.518722 0.552537 O\n0.375016 0.500402 0.573360 O\n0.624984 0.500402 0.573360 O\n0.000000 0.014849 0.400954 O\n0.249600 0.007981 0.411150 O\n0.750400 0.007981 0.411150 O\n0.500000 0.000653 0.422259 O\n0.125261 0.513072 0.400353 O\n0.874739 0.513072 0.400353 O\n0.375086 0.501044 0.421228 O\n0.624914 0.501044 0.421228 O\n",
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"volume": 1622.3618896366645,
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"formula_full": "Ba8 Al16 Si16 O80",
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},
{
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"structure_string": "Yb1 Mg1 In2\n1.0\n0.000000 3.693782 3.693782\n3.693782 0.000000 3.693782\n3.693782 3.693782 0.000000\nYb Mg In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
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