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{
"id": "mp-766463",
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"structure_string": "Na6 Ga2 B8 O18\n1.0\n8.781978 0.000000 0.000000\n0.000000 6.281006 0.000000\n0.000000 1.078569 6.796631\nNa Ga B O\n6 2 8 18\ndirect\n0.465714 0.746374 0.177016 Na\n0.034286 0.746374 0.177016 Na\n0.750000 0.576978 0.492788 Na\n0.250000 0.423022 0.507212 Na\n0.965714 0.253626 0.822984 Na\n0.534286 0.253626 0.822984 Na\n0.750000 0.793424 0.864175 Ga\n0.250000 0.206576 0.135825 Ga\n0.750000 0.984815 0.218598 B\n0.250000 0.877846 0.474425 B\n0.454729 0.754367 0.720179 B\n0.045271 0.754367 0.720179 B\n0.954729 0.245633 0.279821 B\n0.545271 0.245633 0.279821 B\n0.750000 0.122154 0.525575 B\n0.250000 0.015185 0.781402 B\n0.391511 0.882811 0.845517 O\n0.108489 0.882811 0.845517 O\n0.750000 0.933741 0.431361 O\n0.250000 0.923942 0.261911 O\n0.388827 0.735210 0.541298 O\n0.111173 0.735210 0.541298 O\n0.750000 0.783582 0.134528 O\n0.913894 0.637196 0.778477 O\n0.586106 0.637196 0.778477 O\n0.086106 0.362804 0.221523 O\n0.413894 0.362804 0.221523 O\n0.250000 0.216418 0.865472 O\n0.888827 0.264790 0.458702 O\n0.611173 0.264790 0.458702 O\n0.750000 0.076058 0.738089 O\n0.250000 0.066259 0.568639 O\n0.891511 0.117189 0.154483 O\n0.608489 0.117189 0.154483 O\n",
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"updated_at": "2021-11-28T01:35:29.383000Z",
"spacegroup": 11
},
{
"id": "mp-558713",
"created_at": "2022-09-04T14:41:22.892820Z",
"structure_string": "Li3 Al3 Si3 O12\n1.0\n2.675361 -4.633862 0.000000\n2.675361 4.633862 0.000000\n0.000000 0.000000 11.094602\nLi Al Si O\n3 3 3 12\ndirect\n0.000000 0.000000 0.833333 Li\n0.000000 0.000000 0.166667 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.833333 Al\n0.000000 0.500000 0.166667 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.666667 Si\n0.500000 0.000000 0.000000 Si\n0.500000 0.500000 0.333333 Si\n0.785692 0.185513 0.084453 O\n0.600179 0.785692 0.417786 O\n0.185513 0.785692 0.582214 O\n0.399821 0.214308 0.417786 O\n0.785692 0.600179 0.248880 O\n0.814487 0.600179 0.751120 O\n0.185513 0.399821 0.751120 O\n0.399821 0.185513 0.915547 O\n0.214308 0.399821 0.248880 O\n0.214308 0.814487 0.084453 O\n0.814487 0.214308 0.582214 O\n0.600179 0.814487 0.915547 O\n",
"nsites": 21,
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"elements": [
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"chemical_system": "Al-Li-O-Si",
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"formula_full": "Li3 Al3 Si3 O12",
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"spacegroup": 180
},
{
"id": "mp-1234241",
"created_at": "2022-09-04T14:41:24.893799Z",
"structure_string": "Ba10 Mg1 As6 Cl2 O24\n1.0\n10.585418 0.101835 -0.084613\n-5.194635 9.628249 -0.512580\n-0.069124 -0.473083 8.105794\nBa Mg As Cl O\n10 1 6 2 24\ndirect\n0.686305 0.345481 0.462171 Ba\n0.327154 0.670774 0.516462 Ba\n0.001613 0.234335 0.171229 Ba\n0.309420 0.646938 0.013343 Ba\n0.718906 0.707834 0.276025 Ba\n0.258356 0.986678 0.289496 Ba\n0.761409 0.040455 0.631025 Ba\n0.985951 0.741954 0.772291 Ba\n0.694939 0.310336 0.976841 Ba\n0.280587 0.269106 0.737355 Ba\n0.654202 0.923575 0.958936 Mg\n0.968052 0.591942 0.251585 As\n0.597079 0.632554 0.772531 As\n0.365816 0.954247 0.795674 As\n0.405193 0.374533 0.247762 As\n0.042985 0.410101 0.720575 As\n0.603659 0.011863 0.241994 As\n0.963031 0.938664 0.089170 Cl\n0.021545 0.995115 0.554517 Cl\n0.622211 0.729296 0.967999 O\n0.391804 0.528100 0.271359 O\n0.381392 0.288895 0.423464 O\n0.413106 0.543722 0.744247 O\n0.105920 0.354798 0.552248 O\n0.669812 0.521371 0.763696 O\n0.859291 0.341479 0.705589 O\n0.120691 0.590342 0.745701 O\n0.584117 0.432549 0.207746 O\n0.784927 0.113073 0.943001 O\n0.109059 0.374222 0.897168 O\n0.903582 0.414633 0.238779 O\n0.480987 0.878579 0.804142 O\n0.894106 0.622939 0.080823 O\n0.897709 0.632412 0.428164 O\n0.458320 0.130691 0.785927 O\n0.285912 0.262816 0.090790 O\n0.767022 0.131668 0.353479 O\n0.152917 0.681566 0.261800 O\n0.261904 0.897093 0.962113 O\n0.506626 0.900622 0.390292 O\n0.252854 0.878706 0.619706 O\n0.671353 0.751681 0.631954 O\n0.528174 0.124763 0.225832 O\n",
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],
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"volume": 827.5951450784563,
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"formula_full": "Ba10 Mg1 As6 Cl2 O24",
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"spacegroup": 1
},
{
"id": "mp-559300",
"created_at": "2022-09-04T14:41:20.538549Z",
"structure_string": "K8 Li8 P16 O48\n1.0\n5.617074 0.000000 0.000000\n0.000000 13.990334 0.000000\n0.000000 4.948243 14.887142\nK Li P O\n8 8 16 48\ndirect\n0.675168 0.624948 0.632652 K\n0.824832 0.624948 0.132652 K\n0.332799 0.123986 0.640220 K\n0.324832 0.375052 0.367348 K\n0.832799 0.876014 0.859780 K\n0.667201 0.876014 0.359780 K\n0.175168 0.375052 0.867348 K\n0.167201 0.123986 0.140220 K\n0.304861 0.069809 0.889865 Li\n0.316178 0.427069 0.137244 Li\n0.816178 0.572931 0.362756 Li\n0.183822 0.427069 0.637244 Li\n0.195139 0.069809 0.389865 Li\n0.683822 0.572931 0.862756 Li\n0.804861 0.930191 0.610135 Li\n0.695139 0.930191 0.110135 Li\n0.150759 0.641963 0.485016 P\n0.316475 0.645673 0.307015 P\n0.816475 0.354327 0.192985 P\n0.668006 0.160395 0.979536 P\n0.691513 0.144111 0.307271 P\n0.191513 0.855889 0.192729 P\n0.831994 0.160395 0.479536 P\n0.331994 0.839605 0.020464 P\n0.168006 0.839605 0.520464 P\n0.183525 0.645673 0.807014 P\n0.683525 0.354327 0.692986 P\n0.650759 0.358037 0.014984 P\n0.308487 0.855889 0.692729 P\n0.808487 0.144111 0.807271 P\n0.849241 0.358037 0.514984 P\n0.349241 0.641963 0.985016 P\n0.219510 0.934482 0.961995 O\n0.557599 0.624184 0.277122 O\n0.754343 0.246664 0.021563 O\n0.337330 0.617093 0.415984 O\n0.222231 0.766711 0.781529 O\n0.940517 0.884429 0.206344 O\n0.904418 0.834000 0.538687 O\n0.600285 0.403809 0.215995 O\n0.595582 0.834000 0.038687 O\n0.057599 0.375816 0.222878 O\n0.883675 0.065299 0.327122 O\n0.598443 0.650662 0.948537 O\n0.662670 0.382907 0.584016 O\n0.399715 0.596191 0.784005 O\n0.059483 0.115571 0.793656 O\n0.254343 0.753336 0.478437 O\n0.204533 0.571928 0.576933 O\n0.795467 0.428072 0.423067 O\n0.245657 0.753336 0.978437 O\n0.442401 0.375816 0.722878 O\n0.899715 0.403809 0.715995 O\n0.116325 0.934701 0.672878 O\n0.616325 0.065299 0.827122 O\n0.688731 0.200934 0.383506 O\n0.162670 0.617093 0.915984 O\n0.901557 0.650662 0.448537 O\n0.311269 0.799066 0.616494 O\n0.188731 0.799066 0.116494 O\n0.440517 0.115571 0.293656 O\n0.722231 0.233289 0.718471 O\n0.719510 0.065518 0.538005 O\n0.280490 0.934482 0.461995 O\n0.401557 0.349338 0.051463 O\n0.383675 0.934701 0.172878 O\n0.837330 0.382907 0.084016 O\n0.100285 0.596191 0.284005 O\n0.295467 0.571928 0.076933 O\n0.942401 0.624184 0.777122 O\n0.404418 0.166000 0.961313 O\n0.745657 0.246664 0.521563 O\n0.098443 0.349338 0.551463 O\n0.277769 0.766711 0.281529 O\n0.095582 0.166000 0.461313 O\n0.811269 0.200934 0.883506 O\n0.704533 0.428072 0.923067 O\n0.559483 0.884429 0.706344 O\n0.780490 0.065518 0.038005 O\n0.777769 0.233289 0.218471 O\n",
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"elements": [
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],
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"formula_full": "K8 Li8 P16 O48",
"formula_reduced": "KLi(PO3)2",
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"spacegroup": 14
},
{
"id": "mp-1034087",
"created_at": "2022-09-04T14:41:21.282816Z",
"structure_string": "Rb1 Mg14 Bi1 O16\n1.0\n8.750749 0.000000 -0.000000\n0.000000 9.013733 0.000000\n-0.000000 0.000000 4.529478\nRb Mg Bi O\n1 14 1 16\ndirect\n0.000000 -0.000000 0.000000 Rb\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.234883 0.500000 Mg\n0.000000 0.765117 0.500000 Mg\n0.500000 0.246968 0.500000 Mg\n0.500000 0.753032 0.500000 Mg\n0.256440 -0.000000 0.500000 Mg\n0.263837 0.500000 0.500000 Mg\n0.743560 -0.000000 0.500000 Mg\n0.736163 0.500000 0.500000 Mg\n0.260868 0.241561 0.000000 Mg\n0.260868 0.758439 -0.000000 Mg\n0.739132 0.241561 -0.000000 Mg\n0.739132 0.758439 -0.000000 Mg\n0.000000 0.500000 0.000000 Bi\n0.281865 -0.000000 0.000000 O\n0.269602 0.500000 -0.000000 O\n0.718135 -0.000000 -0.000000 O\n0.730398 0.500000 0.000000 O\n0.250593 0.251051 0.500000 O\n0.250593 0.748949 0.500000 O\n0.749407 0.251051 0.500000 O\n0.749407 0.748949 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 0.258662 0.000000 O\n0.000000 0.741338 0.000000 O\n0.500000 0.255068 0.000000 O\n0.500000 0.744932 0.000000 O\n",
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"formula_full": "Rb1 Mg14 Bi1 O16",
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{
"id": "mp-583213",
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"structure_string": "Hg16 I32\n1.0\n-6.630708 6.630708 12.932641\n6.630708 -6.630708 12.932641\n6.630708 6.630708 -12.932641\nHg I\n16 32\ndirect\n0.943938 0.186299 0.006927 Hg\n0.436299 0.693938 0.506927 Hg\n0.062989 0.056062 0.242361 Hg\n0.313701 0.556062 0.993073 Hg\n0.806062 0.063701 0.493073 Hg\n0.936299 0.429372 0.742361 Hg\n0.570628 0.312989 0.506927 Hg\n0.687011 0.193938 0.257639 Hg\n0.179372 0.937011 0.993073 Hg\n0.679372 0.686299 0.242361 Hg\n0.187011 0.929372 0.493073 Hg\n0.443938 0.437011 0.757639 Hg\n0.070628 0.563701 0.257639 Hg\n0.562989 0.320628 0.006927 Hg\n0.306062 0.812989 0.742361 Hg\n0.813701 0.820628 0.757639 Hg\n0.625000 0.629938 0.504938 I\n0.870062 0.875000 0.495062 I\n0.496157 0.255351 0.252260 I\n0.871065 0.871065 0.000000 I\n0.625000 0.129938 0.004938 I\n0.379938 0.375000 0.504938 I\n0.503091 0.755351 0.759194 I\n0.746909 0.006103 0.752260 I\n0.378935 0.878935 0.500000 I\n0.753843 0.506103 0.259194 I\n0.244649 0.003843 0.747740 I\n0.878935 0.378935 0.500000 I\n0.125000 0.620062 0.995062 I\n0.370062 0.875000 0.995062 I\n0.003091 0.243897 0.747740 I\n0.756103 0.503843 0.759194 I\n0.621065 0.121065 0.500000 I\n0.253843 0.994649 0.247740 I\n0.125000 0.120062 0.495062 I\n0.246909 0.494649 0.740806 I\n0.256103 0.496909 0.252260 I\n0.121065 0.621065 0.500000 I\n0.005351 0.253091 0.259194 I\n0.128935 0.128935 0.000000 I\n0.505351 0.246157 0.752260 I\n0.744649 0.996909 0.240806 I\n0.371065 0.371065 0.000000 I\n0.493897 0.753091 0.247740 I\n0.993897 0.746157 0.740806 I\n0.879938 0.375000 0.004938 I\n0.628935 0.628935 0.000000 I\n0.996157 0.743897 0.240806 I\n",
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{
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"structure_string": "Li1 Nb1 F6\n1.0\n4.842600 -2.705340 0.000000\n4.842600 2.705340 0.000000\n3.331250 0.000000 4.435360\nLi Nb F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Nb\n0.843031 0.670774 0.242145 F\n0.670774 0.242145 0.843031 F\n0.242145 0.843031 0.670774 F\n0.156969 0.329226 0.757855 F\n0.329226 0.757855 0.156969 F\n0.757855 0.156969 0.329226 F\n",
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{
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"id": "mp-1196463",
"created_at": "2022-09-04T14:42:12.404808Z",
"structure_string": "Ag4 H48 C16 S8 N20 O12\n1.0\n3.388346 9.819769 0.000000\n-3.388346 9.819769 0.000000\n0.000000 0.277248 18.929518\nAg H C S N O\n4 48 16 8 20 12\ndirect\n0.805010 0.194990 0.250000 Ag\n0.194990 0.805010 0.750000 Ag\n0.306850 0.693150 0.250000 Ag\n0.693150 0.306850 0.750000 Ag\n0.499425 0.181215 0.424547 H\n0.818785 0.500575 0.075453 H\n0.500575 0.818785 0.575453 H\n0.181215 0.499425 0.924547 H\n0.256111 0.498163 0.471932 H\n0.501837 0.743889 0.028068 H\n0.743889 0.501837 0.528068 H\n0.498163 0.256111 0.971932 H\n0.691921 0.095693 0.368304 H\n0.904307 0.308079 0.131696 H\n0.308079 0.904307 0.631696 H\n0.095693 0.691921 0.868304 H\n0.963959 0.696800 0.086686 H\n0.303200 0.036041 0.413314 H\n0.036041 0.303200 0.913314 H\n0.696800 0.963959 0.586686 H\n0.633135 0.964078 0.125271 H\n0.035922 0.366865 0.374729 H\n0.366865 0.035922 0.874729 H\n0.964078 0.633135 0.625271 H\n0.163602 0.617485 0.134571 H\n0.382515 0.836398 0.365429 H\n0.836398 0.382515 0.865429 H\n0.617485 0.163602 0.634571 H\n0.269998 0.757968 0.474080 H\n0.242032 0.730002 0.025920 H\n0.730002 0.242032 0.525920 H\n0.757968 0.269998 0.974080 H\n0.119458 0.838913 0.398281 H\n0.161087 0.880542 0.101719 H\n0.880542 0.161087 0.601719 H\n0.838913 0.119458 0.898281 H\n0.041981 0.838245 0.482845 H\n0.161755 0.958019 0.017155 H\n0.958019 0.161755 0.517155 H\n0.838245 0.041981 0.982845 H\n0.491363 0.223254 0.240845 H\n0.776746 0.508637 0.259155 H\n0.508637 0.776746 0.759155 H\n0.223254 0.491363 0.740845 H\n0.545620 0.022824 0.273973 H\n0.977176 0.454380 0.226027 H\n0.454380 0.977176 0.726027 H\n0.022824 0.545620 0.773973 H\n0.368047 0.184164 0.201870 H\n0.815836 0.631953 0.298130 H\n0.631953 0.815836 0.798130 H\n0.184164 0.368047 0.701870 H\n0.468289 0.398842 0.400786 C\n0.601158 0.531711 0.099214 C\n0.531711 0.601158 0.599214 C\n0.398842 0.468289 0.900786 C\n0.176448 0.756080 0.449211 C\n0.243920 0.823552 0.050789 C\n0.823552 0.243920 0.550789 C\n0.756080 0.176448 0.949211 C\n0.876750 0.839164 0.182426 C\n0.160836 0.123250 0.317574 C\n0.123250 0.160836 0.817574 C\n0.839164 0.876750 0.682426 C\n0.512256 0.105566 0.225809 C\n0.894434 0.487744 0.274191 C\n0.487744 0.894434 0.774191 C\n0.105566 0.512256 0.725809 C\n0.568161 0.452284 0.354654 S\n0.547716 0.431839 0.145346 S\n0.431839 0.547716 0.645346 S\n0.452284 0.568161 0.854654 S\n0.957715 0.840856 0.261376 S\n0.159144 0.042285 0.238624 S\n0.042285 0.159144 0.738624 S\n0.840856 0.957715 0.761376 S\n0.296219 0.544831 0.440353 N\n0.455169 0.703781 0.059647 N\n0.703781 0.455169 0.559647 N\n0.544831 0.296219 0.940353 N\n0.566364 0.207756 0.400376 N\n0.792244 0.433636 0.099624 N\n0.433636 0.792244 0.599624 N\n0.207756 0.566364 0.900376 N\n0.677346 0.961526 0.173773 N\n0.038474 0.322654 0.326227 N\n0.322654 0.038474 0.826227 N\n0.961526 0.677346 0.673773 N\n0.010950 0.713262 0.129192 N\n0.286738 0.989050 0.370808 N\n0.989050 0.286738 0.870808 N\n0.713262 0.010950 0.629192 N\n0.271656 0.237918 0.020567 N\n0.762082 0.728344 0.479433 N\n0.728344 0.762082 0.979433 N\n0.237918 0.271656 0.520567 N\n0.377919 0.247317 0.044907 O\n0.752683 0.622081 0.455093 O\n0.622081 0.752683 0.955093 O\n0.247317 0.377919 0.544907 O\n0.204160 0.300318 0.956742 O\n0.699682 0.795840 0.543258 O\n0.795840 0.699682 0.043258 O\n0.300318 0.204160 0.456742 O\n0.233869 0.169764 0.057486 O\n0.830236 0.766131 0.442514 O\n0.766131 0.830236 0.942514 O\n0.169764 0.233869 0.557486 O\n",
"nsites": 108,
"nelements": 6,
"elements": [
"Ag",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "Ag-C-H-N-O-S",
"density": 1.8464049039380803,
"density_atomic": 0.08573638753418397,
"volume": 1259.67518700201,
"volume_molar": 7.024019711116136,
"formula_full": "Ag4 H48 C16 S8 N20 O12",
"formula_reduced": "AgH12C4S2N5O3",
"formula_anonymous": "AB2C3D4E5F12",
"energy": -627.00838937,
"energy_per_atom": -5.805633234907408,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -607.52038937,
"band_gap": 2.8994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.080000Z",
"spacegroup": 15
}
]
}