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{
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{
"id": "mp-1190285",
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"structure_string": "Ce6 Cd4 Pd13\n1.0\n-4.930376 4.930376 4.930376\n4.930376 -4.930376 4.930376\n4.930376 4.930376 -4.930376\nCe Cd Pd\n6 4 13\ndirect\n0.300090 0.000000 0.300090 Ce\n0.699910 0.000000 0.699910 Ce\n0.300090 0.300090 0.000000 Ce\n0.699910 0.699910 0.000000 Ce\n0.000000 0.300090 0.300090 Ce\n0.000000 0.699910 0.699910 Ce\n0.500000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Pd\n0.345650 0.000000 0.654350 Pd\n0.654350 0.000000 0.345650 Pd\n0.345650 0.691300 0.345650 Pd\n0.654350 0.308700 0.654350 Pd\n0.654350 0.345650 0.000000 Pd\n0.345650 0.654350 0.000000 Pd\n0.345650 0.345650 0.691300 Pd\n0.654350 0.654350 0.308700 Pd\n0.000000 0.654350 0.345650 Pd\n0.000000 0.345650 0.654350 Pd\n0.691300 0.345650 0.345650 Pd\n0.308700 0.654350 0.654350 Pd\n",
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{
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"elements": [
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"Tc",
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],
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"density": 3.7966799094365062,
"density_atomic": 0.03904870524267972,
"volume": 1178.016011391912,
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"formula_full": "Rb8 Tc12 S26",
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"energy": -290.42974717,
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"updated_at": "2021-11-28T01:35:00.676000Z",
"spacegroup": 15
},
{
"id": "mp-622930",
"created_at": "2022-09-04T14:40:58.551480Z",
"structure_string": "Ba8 In12 O26\n1.0\n-2.940908 6.022145 10.701522\n2.940908 -6.022145 10.701522\n2.940908 6.022145 -10.701522\nBa In O\n8 12 26\ndirect\n0.027614 0.161861 0.876971 Ba\n0.715110 0.349357 0.376971 Ba\n0.212795 0.340473 0.879065 Ba\n0.284890 0.661861 0.634247 Ba\n0.972386 0.849357 0.134247 Ba\n0.461408 0.840473 0.627678 Ba\n0.787205 0.666269 0.127678 Ba\n0.538592 0.166269 0.379065 Ba\n0.344511 0.961801 0.399913 In\n0.087953 0.519202 0.682684 In\n0.561888 0.461801 0.117291 In\n0.373625 0.252281 0.126725 In\n0.626375 0.753100 0.878656 In\n0.655489 0.055403 0.617291 In\n0.912047 0.594730 0.431249 In\n0.438112 0.555403 0.899913 In\n0.163481 0.094730 0.182684 In\n0.836519 0.019202 0.931249 In\n0.125556 0.752281 0.378656 In\n0.874444 0.253100 0.626725 In\n0.496478 0.999727 0.002447 O\n0.991859 0.365432 0.623167 O\n0.466486 0.924733 0.299813 O\n0.251819 0.429476 0.612955 O\n0.748181 0.361136 0.177657 O\n0.375080 0.333327 0.799813 O\n0.008141 0.631308 0.373574 O\n0.000000 0.283016 0.283016 O\n0.000000 0.783016 0.783016 O\n0.533514 0.833327 0.458247 O\n0.503522 0.505969 0.503249 O\n0.241175 0.999754 0.754333 O\n0.758825 0.513158 0.758580 O\n0.476836 0.337649 0.101997 O\n0.997280 0.499727 0.003249 O\n0.754579 0.013158 0.254333 O\n0.002720 0.005969 0.502447 O\n0.257735 0.131308 0.123167 O\n0.235652 0.837649 0.360813 O\n0.183479 0.861136 0.112955 O\n0.764348 0.125162 0.601997 O\n0.523164 0.625162 0.860813 O\n0.245421 0.499754 0.258580 O\n0.624920 0.424733 0.958247 O\n0.816521 0.929476 0.677657 O\n0.742265 0.865432 0.873574 O\n",
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"elements": [
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"In",
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],
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"density": 6.335366238797598,
"density_atomic": 0.06067637752265813,
"volume": 758.120406624842,
"volume_molar": 9.925016960267902,
"formula_full": "Ba8 In12 O26",
"formula_reduced": "Ba4In6O13",
"formula_anonymous": "A4B6C13",
"energy": -283.14509174,
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"updated_at": "2021-11-28T01:35:13.291000Z",
"spacegroup": 45
},
{
"id": "mp-781012",
"created_at": "2022-09-04T14:46:00.690564Z",
"structure_string": "Na8 Fe12 O26\n1.0\n-2.635752 5.424470 9.374929\n2.635752 -5.424470 9.374929\n2.635752 5.424470 -9.374929\nNa Fe O\n8 12 26\ndirect\n0.701482 0.831557 0.845099 Na\n0.544421 0.666212 0.876308 Na\n0.789904 0.166212 0.621791 Na\n0.986458 0.331557 0.630075 Na\n0.013542 0.643617 0.345099 Na\n0.210096 0.831887 0.376308 Na\n0.455579 0.331887 0.121791 Na\n0.298518 0.143617 0.130075 Na\n0.169151 0.457097 0.547256 Fe\n0.634347 0.256936 0.373905 Fe\n0.451854 0.052940 0.398493 Fe\n0.654447 0.552940 0.101087 Fe\n0.883031 0.756936 0.122589 Fe\n0.090158 0.878104 0.047256 Fe\n0.909842 0.957097 0.787946 Fe\n0.116969 0.239558 0.873905 Fe\n0.345553 0.446639 0.898493 Fe\n0.548146 0.946639 0.601087 Fe\n0.365653 0.739558 0.622589 Fe\n0.830849 0.378104 0.287946 Fe\n0.000000 0.684242 0.684242 O\n0.000000 0.184242 0.184242 O\n0.273976 0.637935 0.645273 O\n0.263515 0.125295 0.313180 O\n0.497770 0.493541 0.490972 O\n0.540242 0.157245 0.400711 O\n0.471695 0.655850 0.031998 O\n0.761577 0.517178 0.751507 O\n0.765670 0.017178 0.255601 O\n0.623853 0.155850 0.684155 O\n0.756534 0.657245 0.117004 O\n0.007338 0.871296 0.145273 O\n0.187886 0.549666 0.813180 O\n0.002569 0.993541 0.495772 O\n0.997431 0.493202 0.990972 O\n0.812114 0.625295 0.361780 O\n0.992662 0.137935 0.863958 O\n0.243466 0.360470 0.900711 O\n0.376147 0.060302 0.531998 O\n0.234330 0.489931 0.251507 O\n0.238423 0.989931 0.755601 O\n0.528305 0.560302 0.184155 O\n0.459758 0.860470 0.617004 O\n0.502230 0.993202 0.995772 O\n0.736485 0.049666 0.861780 O\n0.726024 0.371296 0.363958 O\n",
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"volume": 536.154351422627,
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"formula_full": "Na8 Fe12 O26",
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"energy": -310.20210875,
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},
{
"id": "mp-772408",
"created_at": "2022-09-04T14:44:00.252369Z",
"structure_string": "Ba8 Tm12 O26\n1.0\n-3.032730 6.166795 10.637524\n3.032730 -6.166795 10.637524\n3.032730 6.166795 -10.637524\nBa Tm O\n8 12 26\ndirect\n0.292718 0.158320 0.132980 Ba\n0.453836 0.334001 0.119999 Ba\n0.214002 0.834001 0.380165 Ba\n0.025340 0.658320 0.365601 Ba\n0.974660 0.340262 0.632980 Ba\n0.785998 0.166163 0.619999 Ba\n0.546164 0.666163 0.880165 Ba\n0.707282 0.840262 0.865601 Ba\n0.836356 0.389726 0.299002 Tm\n0.368168 0.744900 0.624481 Tm\n0.554611 0.939423 0.593940 Tm\n0.345483 0.439423 0.884812 Tm\n0.120419 0.244900 0.876732 Tm\n0.909276 0.962646 0.799002 Tm\n0.090724 0.889726 0.053370 Tm\n0.879581 0.756314 0.124481 Tm\n0.654517 0.539329 0.093940 Tm\n0.445389 0.039329 0.384812 Tm\n0.631832 0.256314 0.376732 Tm\n0.163644 0.462646 0.553370 Tm\n0.000000 0.689559 0.689559 O\n0.000000 0.189559 0.189559 O\n0.735777 0.351376 0.353694 O\n0.743066 0.089984 0.893623 O\n0.503626 0.503879 0.498185 O\n0.473255 0.877606 0.646079 O\n0.516025 0.585305 0.201777 O\n0.242566 0.485818 0.247736 O\n0.238082 0.985818 0.743252 O\n0.383528 0.085305 0.569279 O\n0.002318 0.117917 0.853694 O\n0.231527 0.377606 0.904351 O\n0.803639 0.650557 0.393623 O\n0.005693 0.003879 0.500253 O\n0.994307 0.494560 0.998185 O\n0.196361 0.589984 0.846918 O\n0.768473 0.672824 0.146079 O\n0.997682 0.851376 0.115599 O\n0.616472 0.185752 0.701777 O\n0.761918 0.505170 0.747736 O\n0.757434 0.005170 0.243252 O\n0.483975 0.685752 0.069279 O\n0.526745 0.172824 0.404351 O\n0.496374 0.994560 0.000253 O\n0.256934 0.150557 0.346918 O\n0.264223 0.617917 0.615599 O\n",
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{
"id": "mp-1331408",
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"structure_string": "Na8 Fe12 O26\n1.0\n-2.635752 5.424470 9.374929\n2.635752 -5.424470 9.374929\n2.635752 5.424470 -9.374929\nNa Fe O\n8 12 26\ndirect\n0.513209 0.665197 0.869925 Na\n0.709763 0.830542 0.878209 Na\n0.952333 0.330542 0.620779 Na\n0.795272 0.165197 0.651988 Na\n0.204728 0.856716 0.369925 Na\n0.047667 0.668446 0.378209 Na\n0.290237 0.168446 0.120779 Na\n0.486791 0.356716 0.151988 Na\n0.589825 0.039656 0.712054 Fe\n0.616636 0.239818 0.377411 Fe\n0.845220 0.443813 0.398913 Fe\n0.044900 0.943813 0.098593 Fe\n0.862407 0.739818 0.123182 Fe\n0.672398 0.622229 0.212054 Fe\n0.327602 0.539656 0.949831 Fe\n0.137593 0.260775 0.877411 Fe\n0.955100 0.053694 0.898913 Fe\n0.154780 0.553694 0.598593 Fe\n0.383364 0.760775 0.623182 Fe\n0.410175 0.122229 0.449831 Fe\n0.499047 0.811438 0.316212 O\n0.495226 0.311438 0.812392 O\n0.507005 0.858819 0.636042 O\n0.687552 0.371459 0.138220 O\n0.497098 0.003212 0.004228 O\n0.743133 0.339509 0.382996 O\n0.875814 0.840903 0.815845 O\n0.733997 0.979576 0.244399 O\n0.735177 0.479576 0.745579 O\n0.025058 0.340903 0.465089 O\n0.956512 0.839509 0.096375 O\n0.777223 0.629037 0.136042 O\n0.766761 0.950667 0.638220 O\n0.998984 0.503212 0.006115 O\n0.001016 0.007131 0.504228 O\n0.233239 0.871459 0.183907 O\n0.222777 0.358819 0.851814 O\n0.043488 0.139863 0.882996 O\n0.974942 0.440031 0.315845 O\n0.264823 0.010402 0.744399 O\n0.266003 0.510402 0.245579 O\n0.124186 0.940031 0.965089 O\n0.256867 0.639863 0.596375 O\n0.502902 0.507131 0.506115 O\n0.312448 0.450667 0.683907 O\n0.492995 0.129037 0.351814 O\n",
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"formula_full": "Na8 Fe12 O26",
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{
"id": "mp-1190468",
"created_at": "2022-09-04T14:42:25.038740Z",
"structure_string": "Na4 Ti6 O13\n1.0\n0.000000 -3.976159 0.000000\n-7.119517 1.988079 0.831629\n-0.608238 0.000000 -9.320043\nNa Ti O\n4 6 13\ndirect\n0.401073 0.802146 0.100236 Na\n0.598927 0.197854 0.899764 Na\n0.488018 0.976036 0.351329 Na\n0.511982 0.023964 0.648671 Na\n0.112109 0.224219 0.128930 Ti\n0.887891 0.775781 0.871070 Ti\n0.171524 0.343047 0.457563 Ti\n0.828476 0.656953 0.542437 Ti\n0.244230 0.488460 0.780519 Ti\n0.755770 0.511540 0.219481 Ti\n0.243425 0.486849 0.246012 O\n0.756575 0.513151 0.753988 O\n0.068141 0.136282 0.327313 O\n0.931859 0.863718 0.672687 O\n0.307545 0.615090 0.559289 O\n0.692455 0.384910 0.440711 O\n0.129097 0.258194 0.637788 O\n0.870903 0.741806 0.362212 O\n0.381639 0.763279 0.856213 O\n0.618361 0.236721 0.143787 O\n0.180564 0.361128 0.940082 O\n0.819436 0.638872 0.059918 O\n0.000000 0.000000 0.000000 O\n",
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{
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{
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{
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"structure_string": "Rb6 Na4 Tl13\n1.0\n-6.005723 6.005723 6.005723\n6.005723 -6.005723 6.005723\n6.005723 6.005723 -6.005723\nRb Na Tl\n6 4 13\ndirect\n0.829144 0.329144 0.500000 Rb\n0.170856 0.670856 0.500000 Rb\n0.329144 0.500000 0.829144 Rb\n0.670856 0.500000 0.170856 Rb\n0.500000 0.829144 0.329144 Rb\n0.500000 0.170856 0.670856 Rb\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.859322 0.762258 0.621580 Tl\n0.140678 0.237742 0.378420 Tl\n0.140678 0.762258 0.902935 Tl\n0.859322 0.237742 0.097065 Tl\n0.762258 0.621580 0.859322 Tl\n0.237742 0.378420 0.140678 Tl\n0.762258 0.902935 0.140678 Tl\n0.237742 0.097065 0.859322 Tl\n0.621580 0.859322 0.762258 Tl\n0.378420 0.140678 0.237742 Tl\n0.097065 0.859322 0.237742 Tl\n0.902935 0.140678 0.762258 Tl\n0.000000 0.000000 0.000000 Tl\n",
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{
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{
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]
}