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{
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"structure_string": "Na1 Li1 Mg6 O7\n1.0\n8.668050 0.000000 0.000000\n-0.000000 4.275104 0.000000\n0.000000 0.000000 4.275104\nNa Li Mg O\n1 1 6 7\ndirect\n0.501278 -0.000000 -0.000000 Na\n0.003805 0.000000 -0.000000 Li\n0.982808 0.500000 0.500000 Mg\n0.516691 0.500000 0.500000 Mg\n0.246348 0.000000 0.500000 Mg\n0.759209 0.000000 0.500000 Mg\n0.246348 0.500000 -0.000000 Mg\n0.759209 0.500000 0.000000 Mg\n0.237853 -0.000000 -0.000000 O\n0.762039 0.000000 -0.000000 O\n0.750282 0.500000 0.500000 O\n0.013028 -0.000000 0.500000 O\n0.479037 -0.000000 0.500000 O\n0.013028 0.500000 -0.000000 O\n0.479037 0.500000 -0.000000 O\n",
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{
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"formula_full": "Na1 Sr1 Tb1 Bi1 O6",
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{
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"structure_string": "Zr4 Al8\n1.0\n2.646477 -4.583832 0.000000\n2.646477 4.583832 0.000000\n0.000000 0.000000 8.791999\nZr Al\n4 8\ndirect\n0.333333 0.666667 0.436052 Zr\n0.666667 0.333333 0.936052 Zr\n0.666667 0.333333 0.563948 Zr\n0.333333 0.666667 0.063948 Zr\n0.170601 0.341201 0.750000 Al\n0.829399 0.170601 0.250000 Al\n0.341201 0.170601 0.250000 Al\n0.658799 0.829399 0.750000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.829399 0.658799 0.250000 Al\n0.170601 0.829399 0.750000 Al\n",
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"formula_full": "Zr4 Al8",
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},
{
"id": "mp-1191593",
"created_at": "2022-09-04T14:45:24.645314Z",
"structure_string": "Cs3 Te22\n1.0\n-4.840670 4.840670 10.367967\n4.840670 -4.840670 10.367967\n4.840670 4.840670 -10.367967\nCs Te\n3 22\ndirect\n0.500000 0.500000 0.000000 Cs\n0.827112 0.827112 0.000000 Cs\n0.172888 0.172888 0.000000 Cs\n0.393661 0.594868 0.603047 Te\n0.991822 0.790614 0.396953 Te\n0.790614 0.393661 0.798793 Te\n0.594868 0.991822 0.201207 Te\n0.606339 0.405132 0.396953 Te\n0.008178 0.209386 0.603047 Te\n0.209386 0.606339 0.201207 Te\n0.405132 0.008178 0.798793 Te\n0.331089 0.759579 0.857338 Te\n0.902241 0.473751 0.142662 Te\n0.473751 0.331089 0.571510 Te\n0.759579 0.902241 0.428490 Te\n0.668911 0.240421 0.142662 Te\n0.097759 0.526249 0.857338 Te\n0.526249 0.668911 0.428490 Te\n0.240421 0.097759 0.571510 Te\n0.194975 0.898328 0.093302 Te\n0.805025 0.101672 0.906698 Te\n0.101672 0.194975 0.296647 Te\n0.898328 0.805025 0.703353 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n",
"nsites": 25,
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"elements": [
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],
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{
"id": "mp-1210908",
"created_at": "2022-09-04T14:45:24.654161Z",
"structure_string": "Li4 Lu10 B6 O26\n1.0\n3.498260 0.000000 0.000000\n0.000000 10.072612 0.000000\n0.000000 4.189618 15.094904\nLi Lu B O\n4 10 6 26\ndirect\n0.250000 0.386514 0.053166 Li\n0.750000 0.613486 0.946834 Li\n0.250000 0.753482 0.752083 Li\n0.750000 0.246518 0.247917 Li\n0.250000 0.855880 0.000727 Lu\n0.750000 0.144120 0.999273 Lu\n0.250000 0.361428 0.563277 Lu\n0.750000 0.638572 0.436723 Lu\n0.250000 0.481521 0.302421 Lu\n0.750000 0.518479 0.697579 Lu\n0.250000 0.186434 0.794260 Lu\n0.750000 0.813566 0.205740 Lu\n0.250000 0.963240 0.372485 Lu\n0.750000 0.036760 0.627515 Lu\n0.250000 0.786359 0.576197 B\n0.750000 0.213641 0.423803 B\n0.250000 0.093037 0.182735 B\n0.750000 0.906963 0.817265 B\n0.250000 0.590032 0.111261 B\n0.750000 0.409968 0.888739 B\n0.250000 0.458284 0.164250 O\n0.750000 0.541716 0.835750 O\n0.250000 0.151716 0.252522 O\n0.750000 0.848284 0.747478 O\n0.250000 0.513739 0.432129 O\n0.750000 0.486261 0.567871 O\n0.250000 0.705173 0.148117 O\n0.750000 0.294827 0.851883 O\n0.250000 0.763707 0.492357 O\n0.750000 0.236293 0.507643 O\n0.250000 0.622077 0.019646 O\n0.750000 0.377923 0.980354 O\n0.250000 0.148488 0.654365 O\n0.750000 0.851512 0.345635 O\n0.250000 0.081301 0.938033 O\n0.750000 0.918699 0.061967 O\n0.250000 0.169157 0.095530 O\n0.750000 0.830843 0.904470 O\n0.250000 0.948724 0.206739 O\n0.750000 0.051276 0.793261 O\n0.250000 0.388985 0.704271 O\n0.750000 0.611015 0.295729 O\n0.250000 0.920090 0.584103 O\n0.750000 0.079910 0.415897 O\n0.250000 0.675723 0.652444 O\n0.750000 0.324277 0.347556 O\n",
"nsites": 46,
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"elements": [
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"B",
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],
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"density": 7.050228408524549,
"density_atomic": 0.08648350590935616,
"volume": 531.8933305989335,
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"formula_full": "Li4 Lu10 B6 O26",
"formula_reduced": "Li2Lu5B3O13",
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"energy": -383.8864784500001,
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"spacegroup": 11
},
{
"id": "mp-1186599",
"created_at": "2022-09-04T14:45:24.663733Z",
"structure_string": "Nd1 Mg149\n1.0\n13.889846 -8.019310 0.000000\n-0.000000 16.038619 -0.000000\n0.000000 0.000000 15.667613\nNd Mg\n1 149\ndirect\n-0.000000 -0.000000 -0.000000 Nd\n0.600149 0.200299 -0.000000 Mg\n0.401564 0.200782 -0.000000 Mg\n0.799219 0.200782 -0.000000 Mg\n0.003398 0.206686 -0.000000 Mg\n0.203288 0.206686 -0.000000 Mg\n0.600149 0.399850 -0.000000 Mg\n0.799701 0.399850 -0.000000 Mg\n0.400383 0.400582 -0.000000 Mg\n0.000200 0.400582 -0.000000 Mg\n0.201860 0.403719 -0.000000 Mg\n0.799219 0.598435 -0.000000 Mg\n0.000200 0.599617 -0.000000 Mg\n0.599418 0.599617 -0.000000 Mg\n0.399648 0.600353 -0.000000 Mg\n0.200705 0.600353 -0.000000 Mg\n0.003398 0.796712 -0.000000 Mg\n0.793314 0.796712 -0.000000 Mg\n0.201860 0.798141 -0.000000 Mg\n0.596281 0.798141 -0.000000 Mg\n0.399648 0.799295 -0.000000 Mg\n0.793314 0.996602 -0.000000 Mg\n0.203288 0.996602 -0.000000 Mg\n0.599418 0.999800 -0.000000 Mg\n0.400383 0.999801 -0.000000 Mg\n0.263314 0.131657 0.164341 Mg\n0.868344 0.131657 0.164341 Mg\n0.868344 0.736686 0.164341 Mg\n0.666667 0.333333 0.166023 Mg\n0.465509 0.132983 0.166507 Mg\n0.667474 0.132983 0.166507 Mg\n0.867017 0.332526 0.166507 Mg\n0.465509 0.332526 0.166507 Mg\n0.667474 0.534491 0.166507 Mg\n0.867017 0.534491 0.166507 Mg\n0.466610 0.533390 0.167379 Mg\n0.066781 0.533391 0.167379 Mg\n0.466610 0.933219 0.167379 Mg\n0.267205 0.534409 0.167357 Mg\n0.267205 0.732795 0.167357 Mg\n0.465591 0.732795 0.167357 Mg\n0.068208 0.336062 0.167884 Mg\n0.267855 0.336062 0.167884 Mg\n0.068208 0.732145 0.167884 Mg\n0.663938 0.732145 0.167884 Mg\n0.663938 0.931793 0.167884 Mg\n0.267855 0.931793 0.167884 Mg\n0.068545 0.137091 0.171027 Mg\n0.068545 0.931454 0.171027 Mg\n0.862910 0.931455 0.171027 Mg\n0.800184 0.199816 0.332719 Mg\n0.399630 0.199816 0.332719 Mg\n0.800184 0.600370 0.332719 Mg\n0.599977 0.199953 0.332713 Mg\n0.800047 0.400024 0.332713 Mg\n0.599977 0.400024 0.332713 Mg\n0.200866 0.000103 0.333741 Mg\n0.799237 0.000103 0.333741 Mg\n0.999897 0.200762 0.333741 Mg\n0.200866 0.200763 0.333741 Mg\n0.799237 0.799134 0.333741 Mg\n0.999897 0.799134 0.333741 Mg\n0.599647 0.000169 0.333803 Mg\n0.400522 0.000169 0.333803 Mg\n0.400522 0.400353 0.333803 Mg\n0.999831 0.400353 0.333803 Mg\n0.999831 0.599478 0.333803 Mg\n0.599647 0.599478 0.333803 Mg\n0.400072 0.599928 0.333664 Mg\n0.199857 0.599929 0.333664 Mg\n0.400072 0.800143 0.333664 Mg\n0.200201 0.400401 0.334195 Mg\n0.200201 0.799799 0.334195 Mg\n0.599599 0.799800 0.334195 Mg\n-0.000000 -0.000000 0.334701 Mg\n0.866362 0.133637 0.500000 Mg\n0.267275 0.133638 0.500000 Mg\n0.066792 0.133584 0.500000 Mg\n0.467048 0.134256 0.500000 Mg\n0.667208 0.134257 0.500000 Mg\n0.865743 0.332792 0.500000 Mg\n0.467048 0.332792 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266752 0.333680 0.500000 Mg\n0.066929 0.333681 0.500000 Mg\n0.865743 0.532952 0.500000 Mg\n0.667208 0.532953 0.500000 Mg\n0.467005 0.532995 0.500000 Mg\n0.065990 0.532995 0.500000 Mg\n0.266796 0.533592 0.500000 Mg\n0.866362 0.732725 0.500000 Mg\n0.666319 0.733248 0.500000 Mg\n0.066929 0.733248 0.500000 Mg\n0.266796 0.733204 0.500000 Mg\n0.466408 0.733204 0.500000 Mg\n0.066792 0.933208 0.500000 Mg\n0.866417 0.933208 0.500000 Mg\n0.666319 0.933071 0.500000 Mg\n0.266752 0.933071 0.500000 Mg\n0.467005 0.934010 0.500000 Mg\n-0.000000 -0.000000 0.665299 Mg\n0.200201 0.400401 0.665805 Mg\n0.200201 0.799799 0.665805 Mg\n0.599599 0.799800 0.665805 Mg\n0.400072 0.599928 0.666336 Mg\n0.199857 0.599929 0.666336 Mg\n0.400072 0.800143 0.666336 Mg\n0.599647 0.000169 0.666197 Mg\n0.400522 0.000169 0.666197 Mg\n0.400522 0.400353 0.666197 Mg\n0.999831 0.400353 0.666197 Mg\n0.999831 0.599478 0.666197 Mg\n0.599647 0.599478 0.666197 Mg\n0.200866 0.000103 0.666259 Mg\n0.799237 0.000103 0.666259 Mg\n0.999897 0.200762 0.666259 Mg\n0.200866 0.200763 0.666259 Mg\n0.799237 0.799134 0.666259 Mg\n0.999897 0.799134 0.666259 Mg\n0.599977 0.199953 0.667287 Mg\n0.800047 0.400024 0.667287 Mg\n0.599977 0.400024 0.667287 Mg\n0.800184 0.199816 0.667281 Mg\n0.399630 0.199816 0.667281 Mg\n0.800184 0.600370 0.667281 Mg\n0.068545 0.137091 0.828972 Mg\n0.068545 0.931454 0.828972 Mg\n0.862910 0.931455 0.828972 Mg\n0.068208 0.336062 0.832116 Mg\n0.267855 0.336062 0.832116 Mg\n0.068208 0.732145 0.832116 Mg\n0.663938 0.732145 0.832116 Mg\n0.663938 0.931793 0.832116 Mg\n0.267855 0.931793 0.832116 Mg\n0.267205 0.534409 0.832643 Mg\n0.267205 0.732795 0.832643 Mg\n0.465591 0.732795 0.832643 Mg\n0.466610 0.533390 0.832621 Mg\n0.066781 0.533391 0.832621 Mg\n0.466610 0.933219 0.832621 Mg\n0.465509 0.132983 0.833493 Mg\n0.667474 0.132983 0.833493 Mg\n0.867017 0.332526 0.833493 Mg\n0.465509 0.332526 0.833493 Mg\n0.667474 0.534491 0.833493 Mg\n0.867017 0.534491 0.833493 Mg\n0.666667 0.333333 0.833977 Mg\n0.263314 0.131657 0.835659 Mg\n0.868344 0.131657 0.835659 Mg\n0.868344 0.736686 0.835659 Mg\n",
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],
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"volume": 3490.3360031613147,
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{
"id": "mp-1190940",
"created_at": "2022-09-04T14:45:24.669483Z",
"structure_string": "Li4 C8 N12\n1.0\n5.316464 0.000000 0.000000\n0.000000 5.369642 0.000000\n0.000000 2.349470 11.710227\nLi C N\n4 8 12\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.413345 0.000000 0.250000 Li\n0.586655 0.000000 0.750000 Li\n0.297958 0.455659 0.609684 C\n0.297958 0.544341 0.890316 C\n0.702042 0.544341 0.390316 C\n0.702042 0.455659 0.109684 C\n0.003000 0.758973 0.116751 C\n0.003000 0.241027 0.383249 C\n0.997000 0.241027 0.883249 C\n0.997000 0.758973 0.616751 C\n0.611274 0.748948 0.375810 N\n0.611274 0.251052 0.124190 N\n0.388726 0.251052 0.624190 N\n0.388726 0.748948 0.875810 N\n0.219219 0.689192 0.589423 N\n0.219219 0.310808 0.910577 N\n0.780781 0.310808 0.410577 N\n0.780781 0.689192 0.089423 N\n0.198979 0.842985 0.137440 N\n0.198979 0.157015 0.362560 N\n0.801021 0.157015 0.862560 N\n0.801021 0.842985 0.637440 N\n",
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{
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