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{
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"results": [
{
"id": "mp-1073330",
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"structure_string": "Mg4 Si8\n1.0\n2.745705 0.000000 0.000000\n0.000000 7.756456 0.000000\n0.000000 1.129677 9.256283\nMg Si\n4 8\ndirect\n0.500000 0.394641 0.855864 Mg\n0.500000 0.108914 0.356491 Mg\n0.500000 0.605359 0.144136 Mg\n0.500000 0.891086 0.643509 Mg\n0.000000 0.066251 0.870258 Si\n0.000000 0.775816 0.389587 Si\n0.000000 0.267538 0.111082 Si\n0.000000 0.563458 0.620819 Si\n0.000000 0.933749 0.129742 Si\n0.000000 0.224184 0.610413 Si\n0.000000 0.732462 0.888918 Si\n0.000000 0.436542 0.379181 Si\n",
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},
{
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"structure_string": "Ce1 Mg14 Cd1\n1.0\n6.417050 0.000000 -0.000000\n-3.208525 5.557328 -0.000000\n0.000000 0.000000 10.179844\nCe Mg Cd\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ce\n0.183526 0.841763 0.125000 Mg\n0.159501 0.829750 0.625000 Mg\n0.658237 0.316474 0.125000 Mg\n0.670250 0.340499 0.625000 Mg\n0.658237 0.841763 0.125000 Mg\n0.670250 0.829750 0.625000 Mg\n0.333968 0.166032 0.384461 Mg\n0.333968 0.166032 0.865539 Mg\n0.333968 0.667938 0.384461 Mg\n0.333968 0.667938 0.865539 Mg\n0.832062 0.166032 0.384461 Mg\n0.832062 0.166032 0.865539 Mg\n0.833333 0.666667 0.362078 Mg\n0.833333 0.666667 0.887922 Mg\n0.166667 0.333333 0.625000 Cd\n",
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"elements": [
"Ce",
"Mg",
"Cd"
],
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"formula_full": "Ce1 Mg14 Cd1",
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},
{
"id": "mp-1196293",
"created_at": "2022-09-04T14:47:46.654127Z",
"structure_string": "K10 Mo6 H4 S8 O4 F22\n1.0\n4.522221 -7.626863 0.000000\n4.522221 7.626863 0.000000\n0.000000 0.000000 15.173939\nK Mo H S O F\n10 6 4 8 4 22\ndirect\n0.616731 0.616731 0.646254 K\n0.383269 0.383269 0.146254 K\n0.522972 0.195839 0.942044 K\n0.195839 0.522972 0.942044 K\n0.477028 0.804161 0.442044 K\n0.804161 0.477028 0.442044 K\n0.153549 0.678963 0.652567 K\n0.678963 0.153549 0.652567 K\n0.846451 0.321037 0.152567 K\n0.321037 0.846451 0.152567 K\n0.058811 0.058811 0.998701 Mo\n0.941189 0.941189 0.498701 Mo\n0.674286 0.860286 0.986162 Mo\n0.860286 0.674286 0.986162 Mo\n0.325714 0.139714 0.486162 Mo\n0.139714 0.325714 0.486162 Mo\n0.473990 0.855288 0.817823 H\n0.855288 0.473990 0.817823 H\n0.526010 0.144712 0.317823 H\n0.144712 0.526010 0.317823 H\n0.854457 0.854457 0.102899 S\n0.145543 0.145543 0.602899 S\n0.655827 0.655827 0.884931 S\n0.344173 0.344173 0.384931 S\n0.871852 0.099929 0.902787 S\n0.099929 0.871852 0.902787 S\n0.128148 0.900071 0.402787 S\n0.900071 0.128148 0.402787 S\n0.313396 0.394475 0.767329 O\n0.394475 0.313396 0.767329 O\n0.686604 0.605525 0.267329 O\n0.605525 0.686604 0.267329 O\n0.269900 0.269900 0.943904 F\n0.730100 0.730100 0.443904 F\n0.746437 0.925689 0.581406 F\n0.925689 0.746437 0.581406 F\n0.253563 0.074311 0.081406 F\n0.074311 0.253563 0.081406 F\n0.618855 0.026263 0.060245 F\n0.026263 0.618855 0.060245 F\n0.381145 0.973737 0.560245 F\n0.973737 0.381145 0.560245 F\n0.457561 0.681944 0.055703 F\n0.681944 0.457561 0.055703 F\n0.542439 0.318056 0.555703 F\n0.318056 0.542439 0.555703 F\n0.473912 0.871947 0.903882 F\n0.871947 0.473912 0.903882 F\n0.526088 0.128053 0.403882 F\n0.128053 0.526088 0.403882 F\n0.466301 0.841379 0.749703 F\n0.841379 0.466301 0.749703 F\n0.533699 0.158621 0.249703 F\n0.158621 0.533699 0.249703 F\n",
"nsites": 54,
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"elements": [
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"H",
"S",
"O",
"F"
],
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"density": 2.711439851517519,
"density_atomic": 0.05159025833732499,
"volume": 1046.709238145675,
"volume_molar": 11.673019197973366,
"formula_full": "K10 Mo6 H4 S8 O4 F22",
"formula_reduced": "K5Mo3H2S4O2F11",
"formula_anonymous": "A2B2C3D4E5F11",
"energy": -293.58228091,
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"energy_uncorrected": -259.53828091,
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"updated_at": "2021-11-28T01:38:19.904000Z",
"spacegroup": 36
},
{
"id": "mp-1202346",
"created_at": "2022-09-04T14:46:32.606944Z",
"structure_string": "Mg2 H32 I4 O32\n1.0\n5.586958 0.000000 0.000000\n0.000000 10.811921 0.000000\n0.000000 4.801926 11.157099\nMg H I O\n2 32 4 32\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.599804 0.640908 0.388996 H\n0.099804 0.359092 0.111004 H\n0.400196 0.359092 0.611004 H\n0.900196 0.640908 0.888996 H\n0.356183 0.481814 0.331234 H\n0.856183 0.518186 0.168766 H\n0.643817 0.518186 0.668766 H\n0.143817 0.481814 0.831234 H\n0.173395 0.753409 0.111716 H\n0.673395 0.246591 0.388284 H\n0.826605 0.246591 0.888284 H\n0.326605 0.753409 0.611716 H\n0.266779 0.810081 0.976309 H\n0.766779 0.189919 0.523691 H\n0.733221 0.189919 0.023691 H\n0.233221 0.810081 0.476309 H\n0.773146 0.789259 0.157545 H\n0.273146 0.210741 0.342455 H\n0.226854 0.210741 0.842455 H\n0.726854 0.789259 0.657545 H\n0.554759 0.874098 0.082357 H\n0.054759 0.125902 0.417643 H\n0.445241 0.125902 0.917643 H\n0.945241 0.874098 0.582357 H\n0.170171 0.109356 0.157504 H\n0.670171 0.890644 0.342496 H\n0.829829 0.890644 0.842496 H\n0.329829 0.109356 0.657504 H\n0.148803 0.949070 0.229142 H\n0.648803 0.050930 0.270858 H\n0.851197 0.050930 0.770858 H\n0.351197 0.949070 0.729142 H\n0.038483 0.623520 0.377327 I\n0.538483 0.376480 0.122673 I\n0.961517 0.376480 0.622673 I\n0.461517 0.623520 0.877327 I\n0.959106 0.643659 0.224373 O\n0.459106 0.356341 0.275627 O\n0.040894 0.356341 0.775627 O\n0.540894 0.643659 0.724373 O\n0.733142 0.696456 0.400713 O\n0.233142 0.303544 0.099287 O\n0.266858 0.303544 0.599287 O\n0.766858 0.696456 0.900713 O\n0.180998 0.782524 0.354976 O\n0.680998 0.217476 0.145024 O\n0.819002 0.217476 0.645024 O\n0.319002 0.782524 0.854976 O\n0.355024 0.550971 0.366852 O\n0.855024 0.449029 0.133148 O\n0.644976 0.449029 0.633148 O\n0.144976 0.550971 0.866852 O\n0.096749 0.561743 0.555973 O\n0.596749 0.438257 0.944027 O\n0.903251 0.438257 0.444027 O\n0.403251 0.561743 0.055973 O\n0.235799 0.835508 0.046313 O\n0.735799 0.164492 0.453687 O\n0.764201 0.164492 0.953687 O\n0.264201 0.835508 0.546313 O\n0.721035 0.881787 0.106446 O\n0.221035 0.118213 0.393554 O\n0.278965 0.118213 0.893554 O\n0.778965 0.881787 0.606446 O\n0.125745 0.024545 0.151195 O\n0.625745 0.975455 0.348805 O\n0.874255 0.975455 0.848805 O\n0.374255 0.024545 0.651195 O\n",
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"elements": [
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"I",
"O"
],
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"density": 2.7114081112225406,
"density_atomic": 0.10386482243580375,
"volume": 673.9529164772341,
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"formula_full": "Mg2 H32 I4 O32",
"formula_reduced": "MgH16(IO8)2",
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"energy": -361.76545442,
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"updated_at": "2021-11-28T01:37:35.262000Z",
"spacegroup": 14
},
{
"id": "mp-694056",
"created_at": "2022-09-04T14:41:53.342887Z",
"structure_string": "Ba2 Mg4 Al12 Si18 O60\n1.0\n10.259044 0.000000 0.000000\n-5.124192 -8.976492 0.000000\n-0.153196 0.040379 -14.372357\nBa Mg Al Si O\n2 4 12 18 60\ndirect\n0.990191 0.995390 0.254326 Ba\n0.997758 0.993375 0.754476 Ba\n0.666407 0.337779 0.752312 Mg\n0.665220 0.335260 0.251816 Mg\n0.336078 0.661501 0.753387 Mg\n0.341432 0.669365 0.250436 Mg\n0.350769 0.247528 0.387750 Al\n0.504983 0.501590 0.246589 Al\n0.495845 0.998673 0.251747 Al\n0.108356 0.747676 0.887937 Al\n0.002843 0.493608 0.748406 Al\n0.002301 0.503298 0.252334 Al\n0.504935 0.004007 0.749478 Al\n0.243078 0.345520 0.889184 Al\n0.646218 0.896708 0.112117 Al\n0.495770 0.502008 0.752927 Al\n0.652596 0.758058 0.386520 Al\n0.648447 0.755254 0.611323 Al\n0.347598 0.247140 0.612319 Si\n0.349854 0.099638 0.886674 Si\n0.341304 0.094815 0.109484 Si\n0.758444 0.655760 0.109553 Si\n0.757292 0.658160 0.887404 Si\n0.901488 0.653652 0.612703 Si\n0.900716 0.650047 0.390847 Si\n0.752478 0.105253 0.387966 Si\n0.751768 0.101762 0.609721 Si\n0.105160 0.748121 0.111008 Si\n0.893915 0.243628 0.889367 Si\n0.897188 0.249004 0.112115 Si\n0.248636 0.903022 0.611872 Si\n0.247602 0.899005 0.390920 Si\n0.102596 0.351006 0.387225 Si\n0.101612 0.347808 0.607071 Si\n0.240907 0.339843 0.112410 Si\n0.645357 0.895999 0.889481 Si\n0.283500 0.205966 0.855704 O\n0.265155 0.196206 0.138842 O\n0.265380 0.056587 0.358793 O\n0.273575 0.068296 0.642216 O\n0.392725 0.272854 0.506055 O\n0.486910 0.351927 0.683161 O\n0.502750 0.359232 0.316496 O\n0.384954 0.111494 0.999961 O\n0.645102 0.510753 0.824716 O\n0.646621 0.508568 0.170457 O\n0.731957 0.619322 0.998101 O\n0.502127 0.140667 0.825334 O\n0.486904 0.133845 0.175911 O\n0.803287 0.725871 0.358601 O\n0.798952 0.723323 0.643023 O\n0.929621 0.723900 0.857729 O\n0.933471 0.708727 0.140183 O\n0.644907 0.142624 0.674665 O\n0.639722 0.140418 0.323881 O\n0.891331 0.612131 0.502047 O\n0.863472 0.504391 0.325838 O\n0.866156 0.507046 0.676220 O\n0.721988 0.113580 0.498801 O\n0.074575 0.787311 0.639760 O\n0.075054 0.773039 0.362840 O\n0.859989 0.354489 0.822907 O\n0.866846 0.363854 0.175913 O\n0.886630 0.276282 0.000265 O\n0.223649 0.933372 0.855685 O\n0.207825 0.926563 0.139098 O\n0.774267 0.068725 0.862664 O\n0.787022 0.079013 0.141780 O\n0.121841 0.718780 0.004775 O\n0.143261 0.632638 0.817236 O\n0.142366 0.647343 0.182798 O\n0.930003 0.220560 0.633389 O\n0.925504 0.231545 0.361673 O\n0.273595 0.891618 0.502135 O\n0.141393 0.497584 0.324485 O\n0.136385 0.489597 0.671286 O\n0.119158 0.389405 0.497963 O\n0.362549 0.872247 0.674510 O\n0.361476 0.866564 0.330313 O\n0.052760 0.262880 0.856885 O\n0.065854 0.279135 0.144458 O\n0.205059 0.274064 0.638303 O\n0.197843 0.273439 0.356583 O\n0.505949 0.862736 0.819554 O\n0.493124 0.858834 0.181296 O\n0.264663 0.380241 0.005624 O\n0.357103 0.499959 0.824237 O\n0.351694 0.480959 0.176715 O\n0.599784 0.875521 0.995632 O\n0.499220 0.641594 0.683000 O\n0.505817 0.644703 0.310917 O\n0.598847 0.732305 0.498133 O\n0.738764 0.949693 0.354035 O\n0.731470 0.945073 0.646112 O\n0.723197 0.795057 0.859349 O\n0.737757 0.795292 0.139755 O\n",
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"formula_full": "Ba2 Mg4 Al12 Si18 O60",
"formula_reduced": "BaMg2Al6(Si3O10)3",
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},
{
"id": "mp-768415",
"created_at": "2022-09-04T14:40:33.005767Z",
"structure_string": "Na8 Li6 Fe4 O16\n1.0\n8.073953 0.000000 0.000000\n0.000000 6.444843 0.000000\n0.000000 6.110888 8.296763\nNa Li Fe O\n8 6 4 16\ndirect\n0.743693 0.251908 0.007428 Na\n0.745066 0.731062 0.009391 Na\n0.457616 0.746777 0.237088 Na\n0.029526 0.282948 0.250311 Na\n0.256307 0.251908 0.507428 Na\n0.254934 0.731062 0.509391 Na\n0.542384 0.746777 0.737088 Na\n0.970474 0.282948 0.750311 Na\n0.398806 0.425751 0.075044 Li\n0.765689 0.898889 0.355028 Li\n0.952755 0.562189 0.415058 Li\n0.601194 0.425751 0.575044 Li\n0.234311 0.898889 0.855028 Li\n0.047245 0.562189 0.915058 Li\n0.036912 0.875730 0.127279 Fe\n0.530938 0.141438 0.363904 Fe\n0.963088 0.875730 0.627279 Fe\n0.469062 0.141438 0.863904 Fe\n0.035150 0.207090 0.032571 O\n0.052874 0.745026 0.014565 O\n0.706162 0.262885 0.228244 O\n0.831036 0.799846 0.212525 O\n0.317395 0.196983 0.301157 O\n0.168701 0.684837 0.294119 O\n0.537025 0.288638 0.464449 O\n0.548935 0.793139 0.459520 O\n0.947126 0.745026 0.514565 O\n0.964850 0.207090 0.532571 O\n0.293838 0.262885 0.728244 O\n0.168964 0.799846 0.712525 O\n0.682605 0.196983 0.801157 O\n0.831299 0.684837 0.794119 O\n0.462975 0.288638 0.964449 O\n0.451065 0.793139 0.959520 O\n",
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{
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