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{
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"structure_string": "Mg1 Bi8 P8 O32\n1.0\n5.488993 0.118542 0.801981\n2.964580 9.489772 0.279148\n-0.517244 -0.758329 16.876606\nMg Bi P O\n1 8 8 32\ndirect\n0.070334 0.556205 0.666926 Mg\n0.202088 0.206208 0.005730 Bi\n0.339230 0.340751 0.487196 Bi\n0.807926 0.834783 0.004211 Bi\n0.447408 0.517871 0.996288 Bi\n0.747299 0.709046 0.545441 Bi\n0.571710 0.747534 0.273305 Bi\n0.425798 0.229884 0.752137 Bi\n0.075591 0.988333 0.487284 Bi\n0.994567 0.500500 0.868286 P\n0.718040 0.356126 0.604755 P\n0.940373 0.514453 0.114562 P\n0.288256 0.875363 0.099710 P\n0.572466 0.016796 0.365238 P\n0.476418 0.009156 0.623044 P\n0.227099 0.619469 0.411152 P\n0.732405 0.141414 0.911874 P\n0.799741 0.446823 0.056826 O\n0.557513 0.044085 0.923305 O\n0.740133 0.945897 0.567302 O\n0.758727 0.264765 0.524563 O\n0.218737 0.406627 0.099980 O\n0.747890 0.263918 0.677821 O\n0.584656 0.267323 0.976456 O\n0.006607 0.937601 0.086003 O\n0.117613 0.752519 0.474870 O\n0.437533 0.463956 0.612642 O\n0.959083 0.661236 0.086836 O\n0.588681 0.982041 0.275217 O\n0.430850 0.987655 0.083766 O\n0.922584 0.432085 0.600895 O\n0.067305 0.615813 0.914961 O\n0.151076 0.348443 0.894916 O\n0.083501 0.497930 0.777487 O\n0.444206 0.753683 0.032147 O\n0.341683 0.165816 0.606487 O\n0.529586 0.004443 0.711972 O\n0.029871 0.538225 0.427656 O\n0.325084 0.908159 0.604563 O\n0.002960 0.068738 0.933318 O\n0.312140 0.816391 0.182559 O\n0.486102 0.514681 0.429781 O\n0.361178 0.159522 0.398398 O\n0.808224 0.534123 0.200001 O\n0.835020 0.015231 0.388178 O\n0.702948 0.527179 0.883654 O\n0.741526 0.190761 0.826574 O\n0.243703 0.675225 0.326991 O\n0.478909 0.895213 0.405670 O\n",
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{
"id": "mp-1035532",
"created_at": "2022-09-04T14:39:27.093040Z",
"structure_string": "Li1 La1 Mg14 O16\n1.0\n8.706538 0.000000 0.000000\n0.000000 8.706538 -0.000000\n0.000000 0.000000 4.376751\nLi La Mg O\n1 1 14 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 La\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.240572 0.500000 Mg\n0.000000 0.759428 0.500000 Mg\n0.500000 0.230218 0.500000 Mg\n0.500000 0.769782 0.500000 Mg\n0.240572 0.000000 0.500000 Mg\n0.230218 0.500000 0.500000 Mg\n0.759428 -0.000000 0.500000 Mg\n0.769782 0.500000 0.500000 Mg\n0.235414 0.235414 0.000000 Mg\n0.235414 0.764586 -0.000000 Mg\n0.764586 0.235414 0.000000 Mg\n0.764586 0.764586 -0.000000 Mg\n0.254917 0.000000 -0.000000 O\n0.231464 0.500000 0.000000 O\n0.745083 -0.000000 0.000000 O\n0.768536 0.500000 0.000000 O\n0.251669 0.251669 0.500000 O\n0.251669 0.748331 0.500000 O\n0.748331 0.251669 0.500000 O\n0.748331 0.748331 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.254917 -0.000000 O\n0.000000 0.745083 0.000000 O\n0.500000 0.231464 0.000000 O\n0.500000 0.768536 -0.000000 O\n",
"nsites": 32,
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"formula_full": "Li1 La1 Mg14 O16",
"formula_reduced": "LiLaMg14O16",
"formula_anonymous": "ABC14D16",
"energy": -203.45229201,
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"spacegroup": 123
},
{
"id": "mp-1211960",
"created_at": "2022-09-04T14:39:27.337717Z",
"structure_string": "K4 Ge4 O6\n1.0\n-4.081273 4.081273 4.081273\n4.081273 -4.081273 4.081273\n4.081273 4.081273 -4.081273\nK Ge O\n4 4 6\ndirect\n0.505526 0.505526 0.505526 K\n0.994474 0.500000 0.000000 K\n0.000000 0.994474 0.500000 K\n0.500000 0.000000 0.994474 K\n0.035236 0.035236 0.035236 Ge\n0.464764 0.500000 0.000000 Ge\n0.000000 0.464764 0.500000 Ge\n0.500000 0.000000 0.464764 Ge\n0.245143 0.995143 0.250000 O\n0.254857 0.504857 0.750000 O\n0.995143 0.250000 0.245143 O\n0.504857 0.750000 0.254857 O\n0.250000 0.245143 0.995143 O\n0.750000 0.254857 0.504857 O\n",
"nsites": 14,
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"elements": [
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"density": 3.315596598176597,
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"formula_full": "K4 Ge4 O6",
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{
"id": "mp-721312",
"created_at": "2022-09-04T14:39:28.889455Z",
"structure_string": "Na8 H8 C4 O16\n1.0\n5.281937 0.000000 0.000000\n0.000000 6.489077 0.000000\n0.000000 0.000000 10.777068\nNa H C O\n8 8 4 16\ndirect\n0.860465 0.999793 0.693156 Na\n0.139535 0.499793 0.306844 Na\n0.860465 0.499793 0.806844 Na\n0.139535 0.999793 0.193156 Na\n0.378100 0.064379 0.501195 Na\n0.621900 0.564379 0.498805 Na\n0.378100 0.564379 0.998805 Na\n0.621900 0.064379 0.001195 Na\n0.837366 0.147902 0.433653 H\n0.162634 0.647902 0.566347 H\n0.837366 0.647902 0.066347 H\n0.162634 0.147902 0.933653 H\n0.899770 0.917841 0.409430 H\n0.100230 0.417841 0.590570 H\n0.899770 0.417841 0.090570 H\n0.100230 0.917841 0.909430 H\n0.398014 0.785465 0.754910 C\n0.601986 0.285465 0.245090 C\n0.398014 0.285465 0.745090 C\n0.601986 0.785465 0.254910 C\n0.453034 0.798788 0.637512 O\n0.546966 0.298788 0.362488 O\n0.453034 0.298788 0.862488 O\n0.546966 0.798788 0.137512 O\n0.575369 0.796909 0.837499 O\n0.424631 0.296909 0.162501 O\n0.575369 0.296909 0.662501 O\n0.424631 0.796909 0.337499 O\n0.162157 0.760560 0.788754 O\n0.837843 0.260560 0.211246 O\n0.162157 0.260560 0.711246 O\n0.837843 0.760560 0.288754 O\n0.931750 0.032163 0.470936 O\n0.068250 0.532163 0.529064 O\n0.931750 0.532163 0.029064 O\n0.068250 0.032163 0.970936 O\n",
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"formula_full": "Na8 H8 C4 O16",
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{
"id": "mp-757248",
"created_at": "2022-09-04T14:39:27.314523Z",
"structure_string": "Li8 Fe4 P4 O20\n1.0\n4.519192 0.000000 0.000000\n0.000000 9.074586 0.000000\n0.000000 0.000000 9.187278\nLi Fe P O\n8 4 4 20\ndirect\n0.586820 0.000000 0.001255 Li\n0.413180 0.000000 0.501255 Li\n0.007029 0.253694 0.001707 Li\n0.992971 0.253694 0.501707 Li\n0.006549 0.500000 0.260122 Li\n0.993451 0.500000 0.760122 Li\n0.007029 0.746306 0.001707 Li\n0.992971 0.746306 0.501707 Li\n0.966793 0.000000 0.284339 Fe\n0.033207 0.000000 0.784339 Fe\n0.447489 0.500000 0.997098 Fe\n0.552511 0.500000 0.497098 Fe\n0.502174 0.248532 0.247879 P\n0.497826 0.248532 0.747879 P\n0.502174 0.751468 0.247879 P\n0.497826 0.751468 0.747879 P\n0.831758 0.000000 0.469376 O\n0.168242 0.000000 0.969376 O\n0.721601 0.150356 0.160819 O\n0.278399 0.150356 0.660819 O\n0.283481 0.154691 0.338520 O\n0.716519 0.154691 0.838520 O\n0.311734 0.345734 0.145034 O\n0.688266 0.345734 0.645034 O\n0.694428 0.347547 0.348043 O\n0.305572 0.347547 0.848043 O\n0.153030 0.500000 0.492868 O\n0.846970 0.500000 0.992868 O\n0.305572 0.652453 0.848043 O\n0.694428 0.652453 0.348043 O\n0.311734 0.654266 0.145034 O\n0.688266 0.654266 0.645034 O\n0.283481 0.845309 0.338520 O\n0.716519 0.845309 0.838520 O\n0.278399 0.849644 0.660819 O\n0.721601 0.849644 0.160819 O\n",
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{
"id": "mp-1198297",
"created_at": "2022-09-04T14:39:35.009234Z",
"structure_string": "H48 Pd4 C8 N24 Cl16\n1.0\n10.853339 0.000000 0.000000\n0.000000 10.853339 0.000000\n0.000000 0.000000 11.275475\nH Pd C N Cl\n48 4 8 24 16\ndirect\n0.350224 0.031376 0.198419 H\n0.649776 0.968624 0.198419 H\n0.531376 0.149776 0.698419 H\n0.468624 0.850224 0.698419 H\n0.149776 0.468624 0.301581 H\n0.850224 0.531376 0.301581 H\n0.968624 0.350224 0.801581 H\n0.031376 0.649776 0.801581 H\n0.348311 0.126469 0.071932 H\n0.651689 0.873531 0.071932 H\n0.626469 0.151689 0.571932 H\n0.373531 0.848311 0.571932 H\n0.151689 0.373531 0.428068 H\n0.848311 0.626469 0.428068 H\n0.873531 0.348311 0.928068 H\n0.126469 0.651689 0.928068 H\n0.053905 0.254436 0.137377 H\n0.946095 0.745564 0.137377 H\n0.754436 0.446095 0.637377 H\n0.245564 0.553905 0.637377 H\n0.446095 0.245564 0.362623 H\n0.553905 0.754436 0.362623 H\n0.745564 0.053905 0.862623 H\n0.254436 0.946095 0.862623 H\n0.172834 0.250291 0.034350 H\n0.827166 0.749709 0.034350 H\n0.750291 0.327166 0.534350 H\n0.249709 0.672834 0.534350 H\n0.327166 0.249709 0.465650 H\n0.672834 0.750291 0.465650 H\n0.749709 0.172834 0.965650 H\n0.250291 0.827166 0.965650 H\n0.059757 0.124982 0.306358 H\n0.940243 0.875018 0.306358 H\n0.624982 0.440243 0.806358 H\n0.375018 0.559757 0.806358 H\n0.440243 0.375018 0.193642 H\n0.559757 0.624982 0.193642 H\n0.875018 0.059757 0.693642 H\n0.124982 0.940243 0.693642 H\n0.190175 0.032039 0.328620 H\n0.809825 0.967961 0.328620 H\n0.532039 0.309825 0.828620 H\n0.467961 0.690175 0.828620 H\n0.309825 0.467961 0.171380 H\n0.690175 0.532039 0.171380 H\n0.967961 0.190175 0.671380 H\n0.032039 0.809825 0.671380 H\n0.250000 0.750000 0.250000 Pd\n0.750000 0.250000 0.250000 Pd\n0.250000 0.250000 0.750000 Pd\n0.750000 0.750000 0.750000 Pd\n0.192866 0.132176 0.175706 C\n0.807134 0.867824 0.175706 C\n0.632176 0.307134 0.675706 C\n0.367824 0.692866 0.675706 C\n0.307134 0.367824 0.324294 C\n0.692866 0.632176 0.324294 C\n0.867824 0.192866 0.824294 C\n0.132176 0.807134 0.824294 C\n0.304772 0.091985 0.144703 N\n0.695228 0.908015 0.144703 N\n0.591985 0.195228 0.644703 N\n0.408015 0.804772 0.644703 N\n0.195228 0.408015 0.355297 N\n0.804772 0.591985 0.355297 N\n0.908015 0.304772 0.855297 N\n0.091985 0.695228 0.855297 N\n0.131793 0.212049 0.107118 N\n0.868207 0.787951 0.107118 N\n0.712049 0.368207 0.607118 N\n0.287951 0.631793 0.607118 N\n0.368207 0.287951 0.392882 N\n0.631793 0.712049 0.392882 N\n0.787951 0.131793 0.892882 N\n0.212049 0.868207 0.892882 N\n0.141222 0.089977 0.275831 N\n0.858778 0.910023 0.275831 N\n0.589977 0.358778 0.775831 N\n0.410023 0.641222 0.775831 N\n0.358778 0.410023 0.224169 N\n0.641222 0.589977 0.224169 N\n0.910023 0.141222 0.724169 N\n0.089977 0.858778 0.724169 N\n0.397346 0.731768 0.100326 Cl\n0.602654 0.268232 0.100326 Cl\n0.231768 0.102654 0.600326 Cl\n0.768232 0.897346 0.600326 Cl\n0.102654 0.768232 0.399674 Cl\n0.897346 0.231768 0.399674 Cl\n0.268232 0.397346 0.899674 Cl\n0.731768 0.602654 0.899674 Cl\n0.122040 0.612973 0.148395 Cl\n0.877960 0.387027 0.148395 Cl\n0.112973 0.377960 0.648395 Cl\n0.887027 0.622040 0.648395 Cl\n0.377960 0.887027 0.351605 Cl\n0.622040 0.112973 0.351605 Cl\n0.387027 0.122040 0.851605 Cl\n0.612973 0.877960 0.851605 Cl\n",
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{
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"created_at": "2022-09-04T14:39:26.964596Z",
"structure_string": "Ba4 Gd8 Se16\n1.0\n4.276737 0.000000 0.000000\n0.000000 12.933081 0.000000\n0.000000 0.000000 15.345729\nBa Gd Se\n4 8 16\ndirect\n0.250000 0.756272 0.337046 Ba\n0.250000 0.256272 0.162954 Ba\n0.750000 0.243728 0.662954 Ba\n0.750000 0.743728 0.837046 Ba\n0.250000 0.432833 0.389913 Gd\n0.250000 0.932833 0.110087 Gd\n0.750000 0.567167 0.610087 Gd\n0.750000 0.067167 0.889913 Gd\n0.250000 0.419762 0.900119 Gd\n0.250000 0.919762 0.599881 Gd\n0.750000 0.580238 0.099881 Gd\n0.750000 0.080238 0.400119 Gd\n0.250000 0.206900 0.831123 Se\n0.250000 0.706900 0.668877 Se\n0.750000 0.793100 0.168877 Se\n0.750000 0.293100 0.331123 Se\n0.250000 0.127097 0.524927 Se\n0.250000 0.627097 0.975073 Se\n0.750000 0.872903 0.475073 Se\n0.750000 0.372903 0.024927 Se\n0.250000 0.524034 0.216072 Se\n0.250000 0.024034 0.283928 Se\n0.750000 0.475966 0.783928 Se\n0.750000 0.975966 0.716072 Se\n0.250000 0.417978 0.577509 Se\n0.250000 0.917978 0.922491 Se\n0.750000 0.582022 0.422491 Se\n0.750000 0.082022 0.077509 Se\n",
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