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{
"id": "mp-541580",
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"structure_string": "Ba5 Yb8 Ni4 O21\n1.0\n-6.760129 6.760129 2.829364\n6.760129 -6.760129 2.829364\n6.760129 6.760129 -2.829364\nBa Yb Ni O\n5 8 4 21\ndirect\n0.532094 0.852624 0.384718 Ba\n0.852624 0.467906 0.320529 Ba\n0.147376 0.532094 0.679471 Ba\n0.467906 0.147376 0.615282 Ba\n0.000000 0.000000 0.000000 Ba\n0.830142 0.749506 0.579648 Yb\n0.749506 0.169858 0.919364 Yb\n0.250494 0.830142 0.080636 Yb\n0.169858 0.250494 0.420352 Yb\n0.639104 0.592662 0.231766 Yb\n0.592662 0.360896 0.953559 Yb\n0.407338 0.639104 0.046441 Yb\n0.360896 0.407338 0.768234 Yb\n0.756681 0.958616 0.715297 Ni\n0.958616 0.243319 0.201934 Ni\n0.041384 0.756681 0.798066 Ni\n0.243319 0.041384 0.284703 Ni\n0.500000 0.500000 0.000000 O\n0.974786 0.638710 0.613496 O\n0.638710 0.025214 0.663924 O\n0.361290 0.974786 0.336076 O\n0.025214 0.361290 0.386504 O\n0.502972 0.633295 0.595078 O\n0.633295 0.038217 0.130322 O\n0.907895 0.502972 0.869678 O\n0.038217 0.907895 0.404922 O\n0.497028 0.366705 0.404922 O\n0.366705 0.961783 0.869678 O\n0.092105 0.497028 0.130322 O\n0.961783 0.092105 0.595078 O\n0.726801 0.581669 0.774476 O\n0.581669 0.807193 0.854868 O\n0.952324 0.726801 0.145132 O\n0.807193 0.952324 0.225524 O\n0.273199 0.418331 0.225524 O\n0.418331 0.192807 0.145132 O\n0.047676 0.273199 0.854868 O\n0.192807 0.047676 0.774476 O\n",
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{
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"structure_string": "Ba5 Tm8 Zn4 O21\n1.0\n-6.877899 6.877899 2.850880\n6.877899 -6.877899 2.850880\n6.877899 6.877899 -2.850880\nBa Tm Zn O\n5 8 4 21\ndirect\n0.140279 0.536035 0.676314 Ba\n0.536035 0.859721 0.395756 Ba\n0.463965 0.140279 0.604244 Ba\n0.859721 0.463965 0.323686 Ba\n0.000000 0.000000 0.000000 Ba\n0.358598 0.411288 0.769886 Tm\n0.411288 0.641402 0.052689 Tm\n0.588712 0.358598 0.947311 Tm\n0.641402 0.588712 0.230114 Tm\n0.168430 0.247625 0.416055 Tm\n0.247625 0.831570 0.079195 Tm\n0.752375 0.168430 0.920805 Tm\n0.831570 0.752375 0.583945 Tm\n0.249350 0.040521 0.289870 Zn\n0.040521 0.750650 0.791171 Zn\n0.959479 0.249350 0.208829 Zn\n0.750650 0.959479 0.710130 Zn\n0.006236 0.899137 0.405136 O\n0.899137 0.494001 0.892901 O\n0.601100 0.006236 0.107099 O\n0.494001 0.601100 0.594864 O\n0.993764 0.100863 0.594864 O\n0.100863 0.505999 0.107099 O\n0.398900 0.993764 0.892901 O\n0.505999 0.398900 0.405136 O\n0.202829 0.074353 0.774174 O\n0.074353 0.300179 0.871524 O\n0.428655 0.202829 0.128476 O\n0.300179 0.428655 0.225826 O\n0.797171 0.925647 0.225826 O\n0.925647 0.699821 0.128476 O\n0.571345 0.797171 0.871524 O\n0.699821 0.571345 0.774174 O\n0.960189 0.629601 0.589790 O\n0.500000 0.500000 0.000000 O\n0.039811 0.370399 0.410210 O\n0.370399 0.960189 0.330588 O\n0.629601 0.039811 0.669412 O\n",
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"formula_full": "Ba5 Tm8 Zn4 O21",
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{
"id": "mp-1214642",
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"structure_string": "Ba5 Lu8 Ni4 O21\n1.0\n-6.803814 6.803814 2.827856\n6.803814 -6.803814 2.827856\n6.803814 6.803814 -2.827856\nBa Lu Ni O\n5 8 4 21\ndirect\n0.139392 0.538085 0.677477 Ba\n0.860608 0.461915 0.322523 Ba\n0.538085 0.860608 0.398693 Ba\n0.461915 0.139392 0.601307 Ba\n0.000000 0.000000 0.000000 Ba\n0.411085 0.641947 0.053032 Lu\n0.588915 0.358053 0.946968 Lu\n0.641947 0.588915 0.230861 Lu\n0.358053 0.411085 0.769139 Lu\n0.250198 0.832430 0.082628 Lu\n0.749802 0.167570 0.917372 Lu\n0.832430 0.749802 0.582232 Lu\n0.167570 0.250198 0.417768 Lu\n0.040920 0.756273 0.797193 Ni\n0.959080 0.243727 0.202807 Ni\n0.756273 0.959080 0.715354 Ni\n0.243727 0.040920 0.284646 Ni\n0.926288 0.699917 0.128950 O\n0.073712 0.300083 0.871050 O\n0.570966 0.797338 0.871050 O\n0.699917 0.570966 0.773628 O\n0.429034 0.202662 0.128950 O\n0.300083 0.429034 0.226372 O\n0.797338 0.926288 0.226372 O\n0.202662 0.073712 0.773628 O\n0.899652 0.494604 0.891576 O\n0.100348 0.505396 0.108424 O\n0.603028 0.008076 0.108424 O\n0.494604 0.603028 0.594952 O\n0.396972 0.991924 0.891576 O\n0.505396 0.396972 0.405048 O\n0.008076 0.899652 0.405048 O\n0.991924 0.100348 0.594952 O\n0.500000 0.500000 0.000000 O\n0.367209 0.959900 0.327109 O\n0.632791 0.040100 0.672891 O\n0.959900 0.632791 0.592692 O\n0.040100 0.367209 0.407308 O\n",
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"formula_full": "Ba5 Lu8 Ni4 O21",
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"spacegroup": 87
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{
"id": "mp-18204",
"created_at": "2022-09-04T14:44:04.087230Z",
"structure_string": "Ba5 Yb8 Zn4 O21\n1.0\n-6.922588 6.922588 2.838022\n6.922588 -6.922588 2.838022\n6.922588 6.922588 -2.838022\nBa Yb Zn O\n5 8 4 21\ndirect\n0.466918 0.855895 0.322813 Ba\n0.144105 0.466918 0.611023 Ba\n0.855895 0.533082 0.388977 Ba\n0.533082 0.144105 0.677187 Ba\n0.000000 0.000000 0.000000 Ba\n0.591500 0.639922 0.231422 Yb\n0.360078 0.591500 0.951578 Yb\n0.639922 0.408500 0.048422 Yb\n0.408500 0.360078 0.768578 Yb\n0.750216 0.833068 0.583284 Yb\n0.166932 0.750216 0.917148 Yb\n0.833068 0.249784 0.082852 Yb\n0.249784 0.166932 0.416716 Yb\n0.957770 0.754296 0.712066 Zn\n0.245704 0.957770 0.203474 Zn\n0.754296 0.042230 0.796526 Zn\n0.042230 0.245704 0.287934 Zn\n0.094665 0.977209 0.592800 O\n0.501865 0.094665 0.117456 O\n0.977209 0.384409 0.882544 O\n0.384409 0.501865 0.407200 O\n0.905335 0.022791 0.407200 O\n0.498135 0.905335 0.882544 O\n0.022791 0.615591 0.117456 O\n0.615591 0.498135 0.592800 O\n0.937318 0.799340 0.221487 O\n0.715831 0.937318 0.137978 O\n0.799340 0.577853 0.862022 O\n0.577853 0.715831 0.778513 O\n0.062682 0.200660 0.778513 O\n0.284169 0.062682 0.862022 O\n0.200660 0.422147 0.137978 O\n0.422147 0.284169 0.221487 O\n0.372605 0.031138 0.403743 O\n0.500000 0.500000 0.000000 O\n0.627395 0.968862 0.596257 O\n0.031138 0.627395 0.658533 O\n0.968862 0.372605 0.341467 O\n",
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{
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"structure_string": "Ba5 Ho8 Zn4 O21\n1.0\n-6.927816 6.927816 2.869895\n6.927816 -6.927816 2.869895\n6.927816 6.927816 -2.869895\nBa Ho Zn O\n5 8 4 21\ndirect\n0.535358 0.860446 0.395804 Ba\n0.860446 0.464642 0.325088 Ba\n0.139554 0.535358 0.674912 Ba\n0.464642 0.139554 0.604196 Ba\n0.000000 0.000000 0.000000 Ba\n0.411314 0.641926 0.053240 Ho\n0.641926 0.588686 0.230612 Ho\n0.358074 0.411314 0.769388 Ho\n0.588686 0.358074 0.946760 Ho\n0.247407 0.831918 0.079324 Ho\n0.831918 0.752593 0.584511 Ho\n0.168082 0.247407 0.415489 Ho\n0.752593 0.168082 0.920676 Ho\n0.040516 0.749666 0.790182 Zn\n0.749666 0.959484 0.709150 Zn\n0.250334 0.040516 0.290850 Zn\n0.959484 0.250334 0.209818 Zn\n0.899996 0.494481 0.891492 O\n0.494481 0.602989 0.594485 O\n0.008505 0.899996 0.405515 O\n0.602989 0.008505 0.108508 O\n0.100004 0.505519 0.108508 O\n0.505519 0.397011 0.405515 O\n0.991495 0.100004 0.594485 O\n0.397011 0.991495 0.891492 O\n0.072861 0.298609 0.870506 O\n0.298609 0.428103 0.225748 O\n0.202355 0.072861 0.774252 O\n0.428103 0.202355 0.129494 O\n0.927139 0.701391 0.129494 O\n0.701391 0.571897 0.774252 O\n0.797645 0.927139 0.225748 O\n0.571897 0.797645 0.870506 O\n0.628487 0.038077 0.666564 O\n0.500000 0.500000 0.000000 O\n0.371513 0.961923 0.333436 O\n0.961923 0.628487 0.590410 O\n0.038077 0.371513 0.409590 O\n",
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{
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"created_at": "2022-09-04T14:41:03.925514Z",
"structure_string": "Ba5 Er8 Ni4 O21\n1.0\n-6.860037 6.860037 2.849274\n6.860037 -6.860037 2.849274\n6.860037 6.860037 -2.849274\nBa Er Ni O\n5 8 4 21\ndirect\n0.861615 0.462457 0.324073 Ba\n0.138385 0.537543 0.675927 Ba\n0.462457 0.138385 0.600842 Ba\n0.537543 0.861615 0.399158 Ba\n0.000000 0.000000 0.000000 Ba\n0.749953 0.167006 0.916959 Er\n0.250047 0.832994 0.083041 Er\n0.167006 0.250047 0.417053 Er\n0.832994 0.749953 0.582947 Er\n0.588468 0.357036 0.945504 Er\n0.411532 0.642964 0.054496 Er\n0.357036 0.411532 0.768568 Er\n0.642964 0.588468 0.231432 Er\n0.959158 0.245477 0.204635 Ni\n0.040842 0.754523 0.795365 Ni\n0.245477 0.040842 0.286319 Ni\n0.754523 0.959158 0.713681 Ni\n0.606142 0.012024 0.110525 O\n0.393858 0.987976 0.889475 O\n0.901499 0.495617 0.889475 O\n0.012024 0.901499 0.405882 O\n0.098501 0.504383 0.110525 O\n0.987976 0.098501 0.594118 O\n0.495617 0.606142 0.594118 O\n0.504383 0.393858 0.405882 O\n0.500000 0.500000 0.000000 O\n0.630890 0.038062 0.668952 O\n0.369110 0.961938 0.331048 O\n0.038062 0.369110 0.407172 O\n0.961938 0.630890 0.592828 O\n0.571419 0.797590 0.869400 O\n0.428581 0.202410 0.130600 O\n0.928191 0.702019 0.130600 O\n0.797590 0.928191 0.226172 O\n0.071809 0.297981 0.869400 O\n0.202410 0.071809 0.773828 O\n0.702019 0.571419 0.773828 O\n0.297981 0.428581 0.226172 O\n",
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"volume": 536.348564559016,
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"formula_full": "Ba5 Er8 Ni4 O21",
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{
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"structure_string": "Ba5 Er8 Zn4 O21\n1.0\n-6.905214 6.905214 2.861294\n6.905214 -6.905214 2.861294\n6.905214 6.905214 -2.861294\nBa Er Zn O\n5 8 4 21\ndirect\n0.535493 0.860073 0.395565 Ba\n0.860073 0.464507 0.324580 Ba\n0.139927 0.535493 0.675420 Ba\n0.464507 0.139927 0.604435 Ba\n0.000000 0.000000 0.000000 Ba\n0.411238 0.641635 0.052873 Er\n0.641635 0.588762 0.230397 Er\n0.358365 0.411238 0.769603 Er\n0.588762 0.358365 0.947127 Er\n0.247519 0.831823 0.079342 Er\n0.831823 0.752481 0.584304 Er\n0.168177 0.247519 0.415696 Er\n0.752481 0.168177 0.920658 Er\n0.040589 0.750073 0.790662 Zn\n0.750073 0.959411 0.709484 Zn\n0.249927 0.040589 0.290516 Zn\n0.959411 0.249927 0.209338 Zn\n0.899600 0.494256 0.892150 O\n0.494256 0.602106 0.594655 O\n0.007450 0.899600 0.405345 O\n0.602106 0.007450 0.107850 O\n0.100400 0.505744 0.107850 O\n0.505744 0.397894 0.405345 O\n0.992550 0.100400 0.594655 O\n0.397894 0.992550 0.892150 O\n0.073480 0.299219 0.870860 O\n0.299219 0.428359 0.225739 O\n0.202620 0.073480 0.774261 O\n0.428359 0.202620 0.129140 O\n0.926520 0.700781 0.129140 O\n0.700781 0.571641 0.774261 O\n0.797380 0.926520 0.225739 O\n0.571641 0.797380 0.870860 O\n0.628983 0.038806 0.667789 O\n0.500000 0.500000 0.000000 O\n0.371017 0.961194 0.332211 O\n0.961194 0.628983 0.590177 O\n0.038806 0.371017 0.409823 O\n",
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{
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{
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}