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{
"id": "mp-1226100",
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"structure_string": "Co1 Cu2 Sn1 Se4\n1.0\n-2.854531 2.854531 5.712157\n2.854531 -2.854531 5.712157\n2.854531 2.854531 -5.712157\nCo Cu Sn Se\n1 2 1 4\ndirect\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Sn\n0.119166 0.154417 0.505264 Se\n0.845583 0.350847 0.964749 Se\n0.649153 0.613902 0.494736 Se\n0.386098 0.880834 0.035251 Se\n",
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{
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"structure_string": "Li4 Sc2 P4 H2 O16\n1.0\n8.301202 0.000000 0.000000\n0.000000 4.913030 0.000000\n0.000000 1.875869 7.529342\nLi Sc P H O\n4 2 4 2 16\ndirect\n0.633295 0.364987 0.092742 Li\n0.864582 0.854821 0.587141 Li\n0.364582 0.145179 0.412859 Li\n0.133295 0.635013 0.907258 Li\n0.500401 0.751261 0.743640 Sc\n0.000401 0.248739 0.256360 Sc\n0.843376 0.880971 0.984670 P\n0.650186 0.387017 0.474410 P\n0.150186 0.612983 0.525590 P\n0.343376 0.119029 0.015330 P\n0.979516 0.209801 0.764965 H\n0.479516 0.790199 0.235035 H\n0.822599 0.109133 0.088255 O\n0.675684 0.606644 0.586385 O\n0.175684 0.393356 0.413615 O\n0.322599 0.890867 0.911745 O\n0.932368 0.006389 0.799908 O\n0.560141 0.508274 0.298634 O\n0.060141 0.491726 0.701366 O\n0.432368 0.993611 0.200092 O\n0.683281 0.760888 0.935885 O\n0.814951 0.263812 0.434817 O\n0.314951 0.736188 0.565183 O\n0.183281 0.239112 0.064115 O\n0.953598 0.642889 0.085080 O\n0.545022 0.143670 0.584999 O\n0.045022 0.856330 0.415001 O\n0.453598 0.357111 0.914920 O\n",
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"formula_full": "Li4 Sc2 P4 H2 O16",
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"spacegroup": 4
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{
"id": "mp-1036160",
"created_at": "2022-09-04T14:40:07.554987Z",
"structure_string": "Sr1 Mg14 Mn1 O16\n1.0\n8.684013 0.000000 0.000000\n0.000000 8.684013 0.000000\n0.000000 0.000000 4.413899\nSr Mg Mn O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.250755 0.000000 0.500000 Mg\n0.749245 0.000000 0.500000 Mg\n0.240550 0.500000 0.500000 Mg\n0.759450 0.500000 0.500000 Mg\n0.000000 0.250755 0.500000 Mg\n0.500000 0.240550 0.500000 Mg\n0.000000 0.749245 0.500000 Mg\n0.500000 0.759450 0.500000 Mg\n0.245329 0.245329 0.000000 Mg\n0.754671 0.245329 0.000000 Mg\n0.245329 0.754671 0.000000 Mg\n0.754671 0.754671 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.252885 0.000000 O\n0.500000 0.229092 0.000000 O\n0.000000 0.747115 0.000000 O\n0.500000 0.770908 0.000000 O\n0.249645 0.249645 0.500000 O\n0.750355 0.249645 0.500000 O\n0.249645 0.750355 0.500000 O\n0.750355 0.750355 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.252885 0.000000 0.000000 O\n0.747115 0.000000 0.000000 O\n0.229092 0.500000 0.000000 O\n0.770908 0.500000 0.000000 O\n",
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"elements": [
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"volume_molar": 6.264180239627974,
"formula_full": "Sr1 Mg14 Mn1 O16",
"formula_reduced": "SrMg14MnO16",
"formula_anonymous": "ABC14D16",
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},
{
"id": "mp-1521749",
"created_at": "2022-09-04T14:40:07.599765Z",
"structure_string": "Na1 La1 Sn2 O6\n1.0\n0.000000 -4.073320 -4.073320\n4.073320 0.000000 -4.073320\n4.073320 -4.073320 0.000000\nNa La Sn O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 La\n0.250000 0.250000 0.250000 Sn\n0.750000 0.750000 0.750000 Sn\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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"volume": 135.16852804819672,
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"formula_full": "Na1 La1 Sn2 O6",
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"formula_anonymous": "ABC2D6",
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{
"id": "mp-1367296",
"created_at": "2022-09-04T14:40:07.607023Z",
"structure_string": "Li1 V4 O1 F11\n1.0\n-5.257692 0.000000 0.000000\n2.596333 4.874587 0.000000\n-0.068294 -2.902394 -8.556727\nLi V O F\n1 4 1 11\ndirect\n0.858129 0.085091 0.629714 Li\n0.751272 0.250705 0.242874 V\n0.500766 0.500299 0.498851 V\n0.239024 0.755663 0.761683 V\n0.004993 0.996440 0.991536 V\n0.068714 0.933003 0.816878 O\n0.930648 0.687016 0.569565 F\n0.931828 0.075294 0.176953 F\n0.989419 0.626857 0.134192 F\n0.525771 0.876052 0.379191 F\n0.427015 0.583801 0.672451 F\n0.436537 0.182184 0.069443 F\n0.566803 0.808132 0.930600 F\n0.570930 0.420151 0.323383 F\n0.508451 0.134804 0.622894 F\n0.998980 0.363192 0.870417 F\n0.057772 0.302083 0.441744 F\n",
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"elements": [
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],
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"density": 3.299019519661159,
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"formula_full": "Li1 V4 O1 F11",
"formula_reduced": "LiV4OF11",
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{
"id": "mp-779491",
"created_at": "2022-09-04T14:40:07.613006Z",
"structure_string": "Ba4 P16 O44\n1.0\n-10.383076 0.000000 0.000000\n-0.754184 -10.413901 0.000000\n4.241859 4.224600 10.226670\nBa P O\n4 16 44\ndirect\n0.752405 0.779694 0.017550 Ba\n0.270232 0.733785 0.503410 Ba\n0.729768 0.266215 0.496590 Ba\n0.247595 0.220306 0.982450 Ba\n0.909483 0.567792 0.224478 P\n0.763162 0.901759 0.568588 P\n0.911932 0.253192 0.076350 P\n0.396752 0.773770 0.099370 P\n0.737212 0.591942 0.387012 P\n0.624258 0.931154 0.762537 P\n0.936292 0.137437 0.289232 P\n0.443115 0.588191 0.253948 P\n0.556885 0.411809 0.746052 P\n0.063708 0.862563 0.710768 P\n0.375742 0.068846 0.237463 P\n0.262788 0.408058 0.612988 P\n0.603248 0.226230 0.900630 P\n0.088068 0.746808 0.923650 P\n0.236838 0.098241 0.431412 P\n0.090517 0.432208 0.775522 P\n0.018582 0.797008 0.019628 O\n0.829385 0.020238 0.231213 O\n0.912936 0.927625 0.673986 O\n0.787011 0.592793 0.123862 O\n0.955621 0.410324 0.166773 O\n0.511661 0.778101 0.055860 O\n0.758617 0.757963 0.452955 O\n0.392803 0.904049 0.222725 O\n0.859879 0.549423 0.335722 O\n0.664503 0.871243 0.631077 O\n0.949067 0.174817 0.171178 O\n0.746571 0.241119 0.018411 O\n0.744727 0.931046 0.878329 O\n0.604070 0.562772 0.258315 O\n0.386762 0.645420 0.134258 O\n0.274403 0.985469 0.479904 O\n0.731369 0.522689 0.472686 O\n0.933417 0.266112 0.400511 O\n0.448271 0.702018 0.379172 O\n0.488108 0.859718 0.724890 O\n0.960479 0.341172 0.709991 O\n0.634439 0.547841 0.796742 O\n0.365561 0.452159 0.203258 O\n0.039521 0.658828 0.290009 O\n0.511892 0.140282 0.275110 O\n0.551729 0.297982 0.620828 O\n0.066583 0.733888 0.599489 O\n0.268631 0.477311 0.527314 O\n0.725597 0.014531 0.520096 O\n0.613238 0.354580 0.865742 O\n0.395930 0.437228 0.741685 O\n0.255273 0.068954 0.121671 O\n0.253429 0.758881 0.981589 O\n0.050933 0.825183 0.828822 O\n0.335497 0.128757 0.368923 O\n0.140121 0.450577 0.664278 O\n0.607197 0.095951 0.777275 O\n0.241383 0.242037 0.547045 O\n0.488339 0.221899 0.944140 O\n0.044379 0.589676 0.833227 O\n0.212989 0.407207 0.876138 O\n0.087064 0.072375 0.326014 O\n0.170615 0.979762 0.768787 O\n0.981418 0.202992 0.980372 O\n",
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"formula_full": "Ba4 P16 O44",
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{
"id": "mp-754745",
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"structure_string": "Na4 Sn2 O6\n1.0\n4.859976 2.812457 0.000000\n-4.859976 2.812457 0.000000\n0.000000 1.903516 5.532407\nNa Sn O\n4 2 6\ndirect\n0.500000 0.500000 0.000000 Na\n0.844275 0.155725 0.000000 Na\n0.155725 0.844275 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.668495 0.331505 0.500000 Sn\n0.331505 0.668495 0.500000 Sn\n0.560068 0.925051 0.713370 O\n0.439932 0.074949 0.286630 O\n0.703128 0.703128 0.287132 O\n0.925051 0.560068 0.713370 O\n0.074949 0.439932 0.286630 O\n0.296872 0.296872 0.712868 O\n",
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{
"id": "mp-1212424",
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"structure_string": "Hg2 H24 C4 I8 N12\n1.0\n9.396271 -0.047756 -0.892412\n-4.858717 7.514413 -2.669035\n0.108001 -0.003466 13.185755\nHg H C I N\n2 24 4 8 12\ndirect\n0.346518 0.114638 0.234109 Hg\n0.653482 0.885362 0.765891 Hg\n0.343249 0.686612 0.456301 H\n0.656751 0.313388 0.543699 H\n0.556640 0.364831 0.047857 H\n0.443360 0.635169 0.952143 H\n0.068975 0.231884 0.921181 H\n0.931025 0.768116 0.078819 H\n0.463018 0.750010 0.087294 H\n0.536982 0.249990 0.912706 H\n0.026322 0.308718 0.618383 H\n0.973678 0.691282 0.381617 H\n0.167759 0.619826 0.691373 H\n0.832241 0.380174 0.308627 H\n0.263840 0.606596 0.175608 H\n0.736160 0.393404 0.824392 H\n0.054463 0.720905 0.684707 H\n0.945537 0.279095 0.315293 H\n0.191896 0.823309 0.442167 H\n0.808104 0.176691 0.557833 H\n0.237052 0.453886 0.399201 H\n0.762948 0.546114 0.600799 H\n0.087963 0.386078 0.100935 H\n0.912037 0.613922 0.899065 H\n0.222465 0.337413 0.857826 H\n0.777535 0.662587 0.142174 H\n0.088329 0.552947 0.382205 C\n0.911671 0.447053 0.617795 C\n0.260558 0.490518 0.017303 C\n0.739442 0.509482 0.982697 C\n0.087917 0.083798 0.340699 I\n0.912083 0.916202 0.659301 I\n0.486418 0.034553 0.686100 I\n0.513582 0.965447 0.313900 I\n0.787176 0.057757 0.999020 I\n0.212824 0.942243 0.000980 I\n0.601463 0.486512 0.289155 I\n0.398537 0.513488 0.710845 I\n0.054281 0.608015 0.673056 N\n0.945719 0.391985 0.326944 N\n0.409755 0.630810 0.023044 N\n0.590245 0.369190 0.976956 N\n0.176084 0.343823 0.924356 N\n0.823916 0.656177 0.075644 N\n0.084001 0.699850 0.405841 N\n0.915999 0.300150 0.594159 N\n0.235347 0.566158 0.411695 N\n0.764653 0.433842 0.588305 N\n0.197731 0.495978 0.104311 N\n0.802269 0.504022 0.895689 N\n",
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{
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