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{
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{
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"created_at": "2022-09-04T14:44:59.988978Z",
"structure_string": "Na4 Ni1 P6 O24\n1.0\n6.897179 0.000000 0.000000\n0.761000 7.938334 0.000000\n2.696519 1.589471 8.542336\nNa Ni P O\n4 1 6 24\ndirect\n0.364763 0.709214 0.417317 Na\n0.635237 0.290786 0.582683 Na\n0.784394 0.511255 0.178340 Na\n0.215606 0.488745 0.821660 Na\n0.000000 0.000000 0.000000 Ni\n0.164538 0.279869 0.521321 P\n0.835462 0.720131 0.478679 P\n0.515009 0.864602 0.719115 P\n0.484991 0.135398 0.280885 P\n0.274569 0.450462 0.196758 P\n0.725431 0.549538 0.803242 P\n0.713798 0.614944 0.420823 O\n0.286202 0.385056 0.579177 O\n0.031077 0.797389 0.373575 O\n0.968923 0.202611 0.626425 O\n0.312529 0.125959 0.447962 O\n0.687471 0.874041 0.552038 O\n0.108484 0.390539 0.367285 O\n0.891516 0.609461 0.632715 O\n0.504736 0.958030 0.243586 O\n0.495264 0.041970 0.756414 O\n0.670835 0.215856 0.292064 O\n0.329165 0.784144 0.707936 O\n0.378845 0.263350 0.163116 O\n0.621155 0.736650 0.836884 O\n0.150953 0.512093 0.084457 O\n0.849047 0.487907 0.915543 O\n0.430392 0.557214 0.213212 O\n0.569608 0.442786 0.786788 O\n0.798951 0.854489 0.074772 O\n0.201049 0.145511 0.925228 O\n0.795758 0.150125 0.980075 O\n0.204242 0.849875 0.019925 O\n0.978945 0.066002 0.215196 O\n0.021055 0.933998 0.784804 O\n",
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{
"id": "mp-23587",
"created_at": "2022-09-04T14:44:27.355712Z",
"structure_string": "Ho4 Se4 Cl4 O12\n1.0\n6.989292 0.000000 0.000000\n0.000000 7.279684 0.000000\n0.000000 0.000000 8.855614\nHo Se Cl O\n4 4 4 12\ndirect\n0.250000 0.604365 0.539011 Ho\n0.750000 0.395635 0.460989 Ho\n0.250000 0.104365 0.960989 Ho\n0.750000 0.895635 0.039011 Ho\n0.250000 0.209198 0.366733 Se\n0.750000 0.790802 0.633267 Se\n0.750000 0.290802 0.866733 Se\n0.250000 0.709198 0.133267 Se\n0.750000 0.558828 0.182768 Cl\n0.750000 0.058828 0.317232 Cl\n0.250000 0.441172 0.817232 Cl\n0.250000 0.941172 0.682768 Cl\n0.250000 0.252180 0.177930 O\n0.750000 0.747820 0.822070 O\n0.250000 0.752180 0.322070 O\n0.750000 0.247820 0.677930 O\n0.927802 0.640861 0.567456 O\n0.427802 0.359139 0.432544 O\n0.572198 0.140861 0.932544 O\n0.927802 0.140861 0.932544 O\n0.072198 0.359139 0.432544 O\n0.572198 0.640861 0.567456 O\n0.427802 0.859139 0.067456 O\n0.072198 0.859139 0.067456 O\n",
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{
"id": "mp-571415",
"created_at": "2022-09-04T14:45:00.004370Z",
"structure_string": "Ba12 P8 Se32\n1.0\n6.992504 0.000000 0.000000\n0.000000 12.432570 0.000000\n0.000000 0.010132 18.338549\nBa P Se\n12 8 32\ndirect\n0.507279 0.849882 0.077480 Ba\n0.007279 0.650118 0.922520 Ba\n0.984433 0.326849 0.576543 Ba\n0.992721 0.349882 0.077480 Ba\n0.435055 0.472777 0.746560 Ba\n0.492721 0.150118 0.922520 Ba\n0.564945 0.527223 0.253440 Ba\n0.515567 0.826849 0.576543 Ba\n0.015567 0.673151 0.423457 Ba\n0.484433 0.173151 0.423457 Ba\n0.064945 0.972777 0.746560 Ba\n0.935055 0.027223 0.253440 Ba\n0.020339 0.667585 0.638901 P\n0.543910 0.833966 0.860658 P\n0.456090 0.166034 0.139342 P\n0.979661 0.332415 0.361099 P\n0.520339 0.832415 0.361099 P\n0.956090 0.333966 0.860658 P\n0.043910 0.666034 0.139342 P\n0.479661 0.167585 0.638901 P\n0.230018 0.394836 0.909120 Se\n0.730018 0.105164 0.090880 Se\n0.642723 0.799602 0.251407 Se\n0.490936 0.325449 0.580675 Se\n0.781572 0.898201 0.929138 Se\n0.264351 0.408430 0.377931 Se\n0.009064 0.825449 0.580675 Se\n0.733554 0.934308 0.419552 Se\n0.218428 0.101799 0.070862 Se\n0.357277 0.200398 0.748593 Se\n0.769982 0.605164 0.090880 Se\n0.417336 0.090564 0.248755 Se\n0.142723 0.700398 0.748593 Se\n0.955365 0.155941 0.876376 Se\n0.235649 0.908430 0.377931 Se\n0.917336 0.409436 0.751245 Se\n0.766446 0.434308 0.419552 Se\n0.582664 0.909436 0.751245 Se\n0.857277 0.299602 0.251407 Se\n0.281572 0.601799 0.070862 Se\n0.269982 0.894836 0.909120 Se\n0.544635 0.655941 0.876376 Se\n0.266446 0.065692 0.580448 Se\n0.082664 0.590564 0.248755 Se\n0.455365 0.344059 0.123624 Se\n0.735649 0.591570 0.622069 Se\n0.990936 0.174551 0.419325 Se\n0.044635 0.844059 0.123624 Se\n0.233554 0.565692 0.580448 Se\n0.718428 0.398201 0.929138 Se\n0.509064 0.674551 0.419325 Se\n0.764351 0.091570 0.622069 Se\n",
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],
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"volume": 1594.2580062616298,
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"formula_full": "Ba12 P8 Se32",
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"energy": -249.74552109,
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"spacegroup": 14
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{
"id": "mp-1103547",
"created_at": "2022-09-04T14:44:42.774388Z",
"structure_string": "Al2 Si2 O9\n1.0\n5.218368 0.000000 0.000000\n-2.587491 -4.537995 0.000000\n-2.009196 0.227590 -7.431941\nAl Si O\n2 2 9\ndirect\n0.831121 0.001520 0.437496 Al\n0.192952 0.638378 0.437320 Al\n0.378965 0.661491 0.065331 Si\n0.721090 0.318820 0.064557 Si\n0.456504 0.699928 0.286874 O\n0.838382 0.318471 0.286418 O\n0.551996 0.985036 0.983849 O\n0.490785 0.451640 0.008944 O\n0.015597 0.521003 0.982424 O\n0.090521 0.933331 0.339836 O\n0.175562 0.316175 0.579181 O\n0.559070 0.933320 0.578386 O\n0.943905 0.707087 0.562035 O\n",
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"density": 2.3977384335467207,
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"volume": 175.99525891978746,
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"formula_full": "Al2 Si2 O9",
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{
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"structure_string": "La2 C12 N18\n1.0\n3.980422 -5.993268 0.000000\n3.980422 5.993268 0.000000\n0.000000 0.000000 10.658354\nLa C N\n2 12 18\ndirect\n0.714768 0.285232 0.250000 La\n0.285232 0.714768 0.750000 La\n0.728833 0.554937 0.750000 C\n0.996672 0.288945 0.946568 C\n0.003328 0.711055 0.446568 C\n0.271167 0.445063 0.250000 C\n0.554937 0.728833 0.250000 C\n0.445063 0.271167 0.750000 C\n0.288945 0.996672 0.446568 C\n0.711055 0.003328 0.946568 C\n0.996672 0.288945 0.553432 C\n0.003328 0.711055 0.053432 C\n0.711055 0.003328 0.553432 C\n0.288945 0.996672 0.053432 C\n0.139063 0.416036 0.901696 N\n0.860937 0.583964 0.401696 N\n0.532841 0.467159 0.750000 N\n0.467159 0.532841 0.250000 N\n0.905125 0.643365 0.750000 N\n0.094875 0.356635 0.250000 N\n0.643365 0.905125 0.250000 N\n0.356635 0.094875 0.750000 N\n0.157929 0.842071 0.504446 N\n0.842071 0.157929 0.004446 N\n0.842071 0.157929 0.495554 N\n0.157929 0.842071 0.995554 N\n0.416036 0.139063 0.401696 N\n0.583964 0.860937 0.901696 N\n0.139063 0.416036 0.598304 N\n0.860937 0.583964 0.098304 N\n0.583964 0.860937 0.598304 N\n0.416036 0.139063 0.098304 N\n",
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{
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"structure_string": "Tl2 Ni2\n1.0\n2.084632 -3.610688 0.000000\n2.084632 3.610688 0.000000\n0.000000 0.000000 5.055847\nTl Ni\n2 2\ndirect\n0.333333 0.666667 0.250000 Tl\n0.666667 0.333333 0.750000 Tl\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n",
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{
"id": "mp-556339",
"created_at": "2022-09-04T14:44:28.329493Z",
"structure_string": "Hg24 As8 O32\n1.0\n8.825655 0.000000 0.000000\n0.000000 10.524854 0.000000\n0.000000 2.818826 13.720141\nHg As O\n24 8 32\ndirect\n0.555922 0.516356 0.361668 Hg\n0.055922 0.483644 0.138332 Hg\n0.944078 0.516356 0.861668 Hg\n0.587098 0.728235 0.834899 Hg\n0.255293 0.944999 0.961196 Hg\n0.755293 0.055001 0.538804 Hg\n0.087098 0.271765 0.665101 Hg\n0.931035 0.910036 0.665202 Hg\n0.244707 0.944999 0.461196 Hg\n0.611699 0.189297 0.302400 Hg\n0.912902 0.728235 0.334899 Hg\n0.431035 0.089964 0.834798 Hg\n0.111699 0.810703 0.197600 Hg\n0.269732 0.489928 0.403083 Hg\n0.444078 0.483644 0.638332 Hg\n0.744707 0.055001 0.038804 Hg\n0.769732 0.510072 0.096917 Hg\n0.730268 0.510072 0.596917 Hg\n0.388301 0.810703 0.697600 Hg\n0.068965 0.089964 0.334798 Hg\n0.568965 0.910036 0.165202 Hg\n0.888301 0.189297 0.802400 Hg\n0.230268 0.489928 0.903083 Hg\n0.412902 0.271765 0.165101 Hg\n0.097917 0.633432 0.595107 As\n0.916155 0.839447 0.905901 As\n0.402083 0.633432 0.095107 As\n0.083845 0.160553 0.094099 As\n0.597917 0.366568 0.904893 As\n0.416155 0.160553 0.594099 As\n0.583845 0.839447 0.405901 As\n0.902083 0.366568 0.404893 As\n0.298604 0.507123 0.165429 O\n0.099622 0.627959 0.473255 O\n0.580048 0.624797 0.146675 O\n0.964441 0.167181 0.995863 O\n0.400378 0.627959 0.973255 O\n0.028160 0.823596 0.807041 O\n0.080048 0.375203 0.353325 O\n0.805335 0.977571 0.880895 O\n0.798604 0.492877 0.334571 O\n0.169921 0.783013 0.610427 O\n0.599622 0.372041 0.026745 O\n0.709395 0.708012 0.431073 O\n0.701396 0.492877 0.834571 O\n0.535559 0.167181 0.495863 O\n0.900378 0.372041 0.526745 O\n0.305335 0.022429 0.619105 O\n0.419952 0.375203 0.853325 O\n0.669921 0.216987 0.889573 O\n0.209395 0.291988 0.068927 O\n0.471840 0.823596 0.307041 O\n0.790605 0.708012 0.931073 O\n0.694665 0.977571 0.380895 O\n0.201396 0.507123 0.665429 O\n0.035559 0.832819 0.004137 O\n0.290605 0.291988 0.568927 O\n0.919952 0.624797 0.646675 O\n0.830079 0.216987 0.389573 O\n0.528160 0.176404 0.692959 O\n0.464441 0.832819 0.504137 O\n0.330079 0.783013 0.110427 O\n0.194665 0.022429 0.119105 O\n0.971840 0.176404 0.192959 O\n",
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"formula_full": "Hg24 As8 O32",
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{
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"structure_string": "Ca2 Ir2 O6\n1.0\n1.607821 -4.933434 0.000000\n1.607821 4.933434 0.000000\n0.000000 0.000000 7.383640\nCa Ir O\n2 2 6\ndirect\n0.250377 0.749623 0.250000 Ca\n0.749623 0.250377 0.750000 Ca\n0.500000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.578264 0.421736 0.250000 O\n0.421736 0.578264 0.750000 O\n0.874550 0.125450 0.450315 O\n0.125450 0.874550 0.549685 O\n0.874550 0.125450 0.049685 O\n0.125450 0.874550 0.950315 O\n",
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"elements": [
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