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{
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{
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{
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"structure_string": "Th4 Co2 B20\n1.0\n4.179266 0.000000 0.000000\n0.000000 5.617551 0.000000\n0.000000 0.000000 11.219420\nTh Co B\n4 2 20\ndirect\n0.500000 0.301837 0.865490 Th\n0.500000 0.698163 0.134510 Th\n0.500000 0.801837 0.634510 Th\n0.500000 0.198163 0.365490 Th\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.127102 0.540017 B\n0.000000 0.872898 0.459983 B\n0.000000 0.627102 0.959983 B\n0.000000 0.372898 0.040017 B\n0.000000 0.152652 0.697091 B\n0.000000 0.847348 0.302909 B\n0.299937 0.200791 0.113493 B\n0.299937 0.799209 0.886507 B\n0.700063 0.700791 0.386507 B\n0.700063 0.299209 0.613493 B\n0.700063 0.799209 0.886507 B\n0.700063 0.200791 0.113493 B\n0.299937 0.299209 0.613493 B\n0.299937 0.700791 0.386507 B\n0.000000 0.034739 0.187213 B\n0.000000 0.965261 0.812787 B\n0.000000 0.534739 0.312787 B\n0.000000 0.465261 0.687213 B\n0.000000 0.347348 0.197091 B\n0.000000 0.652652 0.802909 B\n",
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{
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"structure_string": "Sr2 Ge14 N20\n1.0\n7.264563 0.000000 0.024803\n0.000000 7.166738 0.000000\n-2.765556 0.000000 9.861136\nSr Ge N\n2 14 20\ndirect\n0.914554 0.024023 0.634939 Sr\n0.914554 0.975977 0.134939 Sr\n0.545116 0.970763 0.826799 Ge\n0.545116 0.029237 0.326799 Ge\n0.349497 0.028064 0.017569 Ge\n0.349497 0.971936 0.517569 Ge\n0.111978 0.393162 0.075206 Ge\n0.111978 0.606838 0.575206 Ge\n0.665543 0.365412 0.993269 Ge\n0.665543 0.634588 0.493269 Ge\n0.851466 0.627487 0.812803 Ge\n0.851466 0.372513 0.312803 Ge\n0.297222 0.621866 0.884401 Ge\n0.297222 0.378134 0.384401 Ge\n0.486242 0.369985 0.689104 Ge\n0.486242 0.630015 0.189104 Ge\n0.772653 0.860107 0.842285 N\n0.772653 0.139893 0.342285 N\n0.572972 0.126698 0.979818 N\n0.572972 0.873302 0.479818 N\n0.317532 0.874800 0.862403 N\n0.317532 0.125200 0.362403 N\n0.141862 0.154463 0.026771 N\n0.141862 0.845537 0.526771 N\n0.284093 0.498403 0.725358 N\n0.284093 0.501597 0.225358 N\n0.458965 0.115949 0.672215 N\n0.458965 0.884051 0.172215 N\n0.886792 0.372394 0.133765 N\n0.886792 0.627606 0.633765 N\n0.080348 0.583501 0.943649 N\n0.080348 0.416499 0.443649 N\n0.707792 0.414732 0.824934 N\n0.707792 0.585268 0.324934 N\n0.497676 0.538591 0.024012 N\n0.497676 0.461409 0.524012 N\n",
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"formula_full": "Sr2 Ge14 N20",
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{
"id": "mp-1212615",
"created_at": "2022-09-04T14:39:10.652069Z",
"structure_string": "Ge6 Pb10 O24\n1.0\n5.139810 -8.902412 0.000000\n5.139810 8.902412 0.000000\n0.000000 0.000000 7.277377\nGe Pb O\n6 10 24\ndirect\n0.393675 0.017972 0.750000 Ge\n0.606325 0.982028 0.250000 Ge\n0.982028 0.375703 0.750000 Ge\n0.017972 0.624297 0.250000 Ge\n0.624297 0.606325 0.750000 Ge\n0.375703 0.393675 0.250000 Ge\n0.333333 0.666667 0.506622 Pb\n0.666667 0.333333 0.493378 Pb\n0.666667 0.333333 0.006622 Pb\n0.333333 0.666667 0.993378 Pb\n0.265963 0.251601 0.750000 Pb\n0.734037 0.748399 0.250000 Pb\n0.748399 0.014363 0.750000 Pb\n0.251601 0.985637 0.250000 Pb\n0.985637 0.734037 0.750000 Pb\n0.014363 0.265963 0.250000 Pb\n0.341587 0.091765 0.561418 O\n0.658413 0.908235 0.438582 O\n0.908235 0.249823 0.561418 O\n0.658413 0.908235 0.061418 O\n0.091765 0.750177 0.438582 O\n0.341587 0.091765 0.938582 O\n0.750177 0.658413 0.561418 O\n0.091765 0.750177 0.061418 O\n0.249823 0.341587 0.438582 O\n0.908235 0.249823 0.938582 O\n0.249823 0.341587 0.061418 O\n0.750177 0.658413 0.938582 O\n0.596057 0.113596 0.750000 O\n0.403943 0.886404 0.250000 O\n0.886404 0.482461 0.750000 O\n0.113596 0.517539 0.250000 O\n0.517539 0.403943 0.750000 O\n0.482461 0.596057 0.250000 O\n0.179918 0.497135 0.750000 O\n0.820082 0.502865 0.250000 O\n0.502865 0.682783 0.750000 O\n0.497135 0.317217 0.250000 O\n0.317217 0.820082 0.750000 O\n0.682783 0.179918 0.250000 O\n",
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"formula_full": "Ge6 Pb10 O24",
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{
"id": "mp-1376317",
"created_at": "2022-09-04T14:39:10.654857Z",
"structure_string": "Rb6 P6 H8 O24\n1.0\n8.827582 0.000000 0.000000\n-2.959586 9.245255 0.000000\n-0.708601 -5.301732 8.132780\nRb P H O\n6 6 8 24\ndirect\n0.137601 0.060291 0.212333 Rb\n0.593341 0.333382 0.487575 Rb\n0.758168 0.320857 0.981752 Rb\n0.241832 0.679143 0.018248 Rb\n0.406659 0.666618 0.512425 Rb\n0.862399 0.939709 0.787667 Rb\n0.958948 0.607331 0.227974 P\n0.089038 0.303997 0.398241 P\n0.252152 0.222491 0.754226 P\n0.747848 0.777509 0.245774 P\n0.910962 0.696003 0.601759 P\n0.041052 0.392669 0.772026 P\n0.378548 0.035294 0.077353 H\n0.596928 0.065127 0.342860 H\n0.785083 0.124349 0.394436 H\n0.493463 0.087759 0.798742 H\n0.506537 0.912241 0.201258 H\n0.214917 0.875651 0.605564 H\n0.403072 0.934873 0.657140 H\n0.621452 0.964706 0.922647 H\n0.467865 0.007520 0.182732 O\n0.969793 0.196873 0.322259 O\n0.682376 0.093789 0.428668 O\n0.464848 0.439109 0.046910 O\n0.987761 0.430439 0.379870 O\n0.902686 0.598933 0.066362 O\n0.897358 0.269317 0.745599 O\n0.124026 0.193983 0.597373 O\n0.213573 0.076815 0.904114 O\n0.246975 0.390114 0.350871 O\n0.426808 0.269585 0.740558 O\n0.797746 0.619318 0.266211 O\n0.202254 0.380682 0.733789 O\n0.573192 0.730415 0.259442 O\n0.753025 0.609886 0.649129 O\n0.786427 0.923185 0.095886 O\n0.875974 0.806017 0.402627 O\n0.102642 0.730683 0.254401 O\n0.097314 0.401067 0.933638 O\n0.012239 0.569561 0.620130 O\n0.535152 0.560891 0.953090 O\n0.317624 0.906211 0.571332 O\n0.030207 0.803127 0.677741 O\n0.532135 0.992480 0.817268 O\n",
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{
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"structure_string": "Zn2 B8 O14\n1.0\n3.274346 -5.456846 0.000000\n3.274346 5.456846 0.000000\n0.000000 0.000000 5.221128\nZn B O\n2 8 14\ndirect\n0.766103 0.766103 0.750000 Zn\n0.233897 0.233897 0.250000 Zn\n0.702429 0.297571 0.500000 B\n0.297571 0.702429 0.000000 B\n0.702429 0.297571 0.000000 B\n0.689564 0.924631 0.250000 B\n0.924631 0.689564 0.250000 B\n0.297571 0.702429 0.500000 B\n0.075369 0.310436 0.750000 B\n0.310436 0.075369 0.750000 B\n0.920341 0.920341 0.250000 O\n0.445806 0.189307 0.976941 O\n0.079659 0.079659 0.750000 O\n0.554194 0.810693 0.023059 O\n0.810693 0.554194 0.476941 O\n0.195503 0.754926 0.250000 O\n0.445806 0.189307 0.523059 O\n0.189307 0.445806 0.976941 O\n0.245074 0.804497 0.750000 O\n0.810693 0.554194 0.023059 O\n0.754926 0.195503 0.250000 O\n0.189307 0.445806 0.523059 O\n0.804497 0.245074 0.750000 O\n0.554194 0.810693 0.476941 O\n",
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{
"id": "mp-1227626",
"created_at": "2022-09-04T14:39:10.656987Z",
"structure_string": "Ca8 Tb4 Mn12 O36\n1.0\n5.362053 0.000000 0.000000\n0.000000 7.649143 0.000000\n0.000000 0.000000 16.355899\nCa Tb Mn O\n8 4 12 36\ndirect\n0.509062 0.750000 0.484669 Ca\n0.509071 0.750000 0.818547 Ca\n0.990929 0.750000 0.318547 Ca\n0.990938 0.750000 0.984669 Ca\n0.490929 0.250000 0.181453 Ca\n0.490938 0.250000 0.515331 Ca\n0.009062 0.250000 0.015331 Ca\n0.009071 0.250000 0.681453 Ca\n0.510444 0.750000 0.149904 Tb\n0.989556 0.750000 0.649904 Tb\n0.489556 0.250000 0.850096 Tb\n0.010444 0.250000 0.350096 Tb\n0.000791 0.001449 0.166726 Mn\n0.000000 0.000000 0.500000 Mn\n0.999209 0.998551 0.833274 Mn\n0.500000 0.500000 0.000000 Mn\n0.500791 0.501449 0.333274 Mn\n0.499209 0.498551 0.666726 Mn\n0.000791 0.498551 0.166726 Mn\n0.000000 0.500000 0.500000 Mn\n0.999209 0.501449 0.833274 Mn\n0.500000 0.000000 0.000000 Mn\n0.500791 0.998551 0.333274 Mn\n0.499209 0.001449 0.666726 Mn\n0.787887 0.951980 0.071430 O\n0.796696 0.963378 0.401289 O\n0.796706 0.954488 0.734627 O\n0.703294 0.545512 0.234627 O\n0.712113 0.548020 0.571430 O\n0.703304 0.536622 0.901289 O\n0.203294 0.454488 0.265373 O\n0.203304 0.463378 0.598711 O\n0.212113 0.451980 0.928570 O\n0.296696 0.036622 0.098711 O\n0.287887 0.048020 0.428570 O\n0.296706 0.045512 0.765373 O\n0.203294 0.045512 0.265373 O\n0.203304 0.036622 0.598711 O\n0.212113 0.048020 0.928570 O\n0.296696 0.463378 0.098711 O\n0.287887 0.451980 0.428570 O\n0.296706 0.454488 0.765373 O\n0.787887 0.548020 0.071430 O\n0.796696 0.536622 0.401289 O\n0.796706 0.545512 0.734627 O\n0.703294 0.954488 0.234627 O\n0.712113 0.951980 0.571430 O\n0.703304 0.963378 0.901289 O\n0.420838 0.750000 0.008578 O\n0.421505 0.750000 0.338703 O\n0.412236 0.750000 0.673030 O\n0.087764 0.750000 0.173030 O\n0.079162 0.750000 0.508578 O\n0.078495 0.750000 0.838703 O\n0.587764 0.250000 0.326970 O\n0.578495 0.250000 0.661297 O\n0.579162 0.250000 0.991422 O\n0.921505 0.250000 0.161297 O\n0.920838 0.250000 0.491422 O\n0.912236 0.250000 0.826970 O\n",
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{
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"structure_string": "Zn1 Te2\n1.0\n-2.093124 -3.625398 0.000000\n-2.093124 3.625398 0.000000\n0.000000 0.000000 -5.199143\nZn Te\n1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.666667 0.333333 0.716003 Te\n0.333333 0.666667 0.283997 Te\n",
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"elements": [
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],
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"density": 6.747026259379396,
"density_atomic": 0.03801971422459169,
"volume": 78.90643212829721,
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"formula_full": "Zn1 Te2",
"formula_reduced": "ZnTe2",
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"updated_at": "2021-11-28T01:34:42.359000Z",
"spacegroup": 164
},
{
"id": "mp-776055",
"created_at": "2022-09-04T14:39:10.661920Z",
"structure_string": "Fe3 Cu2 Sb1 P6 O24\n1.0\n8.628870 -0.026682 -0.018833\n4.322518 7.468195 -0.018833\n4.322518 2.483601 7.043154\nFe Cu Sb P O\n3 2 1 6 24\ndirect\n0.144998 0.144998 0.144998 Fe\n0.355028 0.355028 0.355028 Fe\n0.643586 0.643586 0.643586 Fe\n0.007094 0.007094 0.007094 Cu\n0.499955 0.499955 0.499955 Cu\n0.857038 0.857038 0.857038 Sb\n0.045870 0.746699 0.453724 P\n0.453724 0.045870 0.746699 P\n0.746699 0.453724 0.045870 P\n0.252677 0.539104 0.955027 P\n0.539104 0.955027 0.252677 P\n0.955027 0.252677 0.539104 P\n0.113898 0.305421 0.509046 O\n0.305421 0.509046 0.113898 O\n0.059630 0.913250 0.263531 O\n0.509046 0.113898 0.305421 O\n0.011980 0.807541 0.615378 O\n0.238848 0.584224 0.443908 O\n0.263531 0.059630 0.913250 O\n0.443908 0.238848 0.584224 O\n0.186454 0.386122 0.993369 O\n0.584224 0.443908 0.238848 O\n0.083246 0.739282 0.940630 O\n0.386122 0.993369 0.186454 O\n0.615378 0.011980 0.807541 O\n0.913250 0.263531 0.059630 O\n0.411523 0.560724 0.759057 O\n0.807541 0.615378 0.011980 O\n0.560724 0.759057 0.411523 O\n0.739282 0.940630 0.083246 O\n0.759057 0.411523 0.560724 O\n0.993369 0.186454 0.386122 O\n0.498848 0.884272 0.689020 O\n0.940630 0.083246 0.739282 O\n0.689020 0.498848 0.884272 O\n0.884272 0.689020 0.498848 O\n",
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"formula_full": "Fe3 Cu2 Sb1 P6 O24",
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"spacegroup": 146
},
{
"id": "mp-861628",
"created_at": "2022-09-04T14:39:10.662193Z",
"structure_string": "Er2 Tl1 Cd1\n1.0\n0.000000 3.740357 3.740357\n3.740357 0.000000 3.740357\n3.740357 3.740357 0.000000\nEr Tl Cd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Er\n0.750000 0.750000 0.750000 Er\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cd\n",
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"elements": [
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"Cd"
],
"chemical_system": "Cd-Er-Tl",
"density": 10.334018028443944,
"density_atomic": 0.03822001286029665,
"volume": 104.65721229924655,
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"formula_full": "Er2 Tl1 Cd1",
"formula_reduced": "Er2TlCd",
"formula_anonymous": "ABC2",
"energy": -13.70180443,
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"updated_at": "2021-11-28T01:34:40.291000Z",
"spacegroup": 225
},
{
"id": "mp-1041785",
"created_at": "2022-09-04T14:39:10.662873Z",
"structure_string": "Mg4 Ag8 O16\n1.0\n5.577794 0.000189 0.001011\n-0.000419 6.343882 -0.035822\n0.002246 -0.061294 10.998132\nMg Ag O\n4 8 16\ndirect\n0.865065 0.249134 0.749947 Mg\n0.135236 0.750128 0.250139 Mg\n0.579735 0.250716 0.250278 Mg\n0.419159 0.749649 0.749675 Mg\n0.534958 0.749431 0.464787 Ag\n0.535615 0.751118 0.035409 Ag\n0.464517 0.250366 0.534926 Ag\n0.464898 0.249248 0.964839 Ag\n0.999910 0.499874 0.499969 Ag\n0.000457 0.000195 0.000108 Ag\n0.999948 0.000101 0.499906 Ag\n0.000394 0.499889 0.000113 Ag\n0.895273 0.743514 0.386164 O\n0.895733 0.757570 0.114137 O\n0.104963 0.256383 0.613833 O\n0.105383 0.242534 0.885847 O\n0.223090 0.744035 0.586033 O\n0.222348 0.756167 0.914491 O\n0.776111 0.255975 0.413946 O\n0.777799 0.244083 0.085635 O\n0.649173 0.501908 0.683797 O\n0.649309 0.997087 0.816261 O\n0.350511 0.002439 0.318571 O\n0.351048 0.498384 0.181283 O\n0.350466 0.497995 0.316151 O\n0.350390 0.002988 0.183824 O\n0.648728 0.997387 0.681463 O\n0.649783 0.501699 0.818470 O\n",
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"spacegroup": 13
}
]
}