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{
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{
"id": "mp-1215732",
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"structure_string": "Zn4 Co4 Te12 O32\n1.0\n-0.000029 -5.303263 0.000040\n-12.680458 -0.000088 2.078459\n0.007794 0.000092 -11.888684\nZn Co Te O\n4 4 12 32\ndirect\n0.789743 0.271036 0.156208 Zn\n0.289758 0.771029 0.156208 Zn\n0.289759 0.228973 0.343791 Zn\n0.789745 0.728969 0.343793 Zn\n0.207500 0.729157 0.848005 Co\n0.207503 0.270837 0.651991 Co\n0.707429 0.229143 0.847999 Co\n0.707428 0.770857 0.651997 Co\n0.858645 0.500000 0.749999 Te\n0.358651 0.000001 0.750000 Te\n0.636109 0.000000 0.250000 Te\n0.136112 0.499996 0.250001 Te\n0.196509 0.362515 0.943992 Te\n0.696570 0.862510 0.943984 Te\n0.696563 0.137493 0.556017 Te\n0.196515 0.637482 0.556009 Te\n0.304520 0.136963 0.051867 Te\n0.804552 0.636965 0.051857 Te\n0.804554 0.363036 0.448145 Te\n0.304526 0.863039 0.448129 Te\n0.916048 0.418430 0.143683 O\n0.416055 0.918431 0.143683 O\n0.416062 0.081572 0.356319 O\n0.916057 0.581569 0.356316 O\n0.579449 0.081268 0.856453 O\n0.079440 0.581288 0.856441 O\n0.079432 0.418702 0.643562 O\n0.579455 0.918738 0.643551 O\n0.489930 0.263919 0.031922 O\n0.989978 0.763927 0.031925 O\n0.989979 0.236074 0.468074 O\n0.489935 0.736081 0.468084 O\n0.018537 0.233830 0.962176 O\n0.518637 0.733810 0.962158 O\n0.518652 0.266195 0.537842 O\n0.018530 0.766166 0.537825 O\n0.380136 0.304464 0.809655 O\n0.880166 0.804470 0.809643 O\n0.880167 0.195527 0.690357 O\n0.380145 0.695534 0.690346 O\n0.122635 0.197126 0.186408 O\n0.622653 0.697132 0.186399 O\n0.622659 0.302869 0.313599 O\n0.122624 0.802878 0.313593 O\n0.885679 0.385723 0.859635 O\n0.385710 0.885697 0.859617 O\n0.385705 0.114307 0.640379 O\n0.885690 0.614274 0.640365 O\n0.611781 0.113384 0.138990 O\n0.111802 0.613388 0.138994 O\n0.111805 0.386613 0.361007 O\n0.611776 0.886612 0.361009 O\n",
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{
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"structure_string": "Ho24 Se44\n1.0\n11.543079 0.000000 0.000000\n0.355907 11.580236 0.000000\n0.046438 0.014759 12.029261\nHo Se\n24 44\ndirect\n0.007394 0.751384 0.498992 Ho\n0.139806 0.140379 0.333266 Ho\n0.140729 0.138746 0.663468 Ho\n0.155419 0.156407 0.000723 Ho\n0.240516 0.487940 0.500163 Ho\n0.246904 0.503495 0.169816 Ho\n0.255728 0.501302 0.829068 Ho\n0.387931 0.881175 0.667454 Ho\n0.385821 0.880804 0.331352 Ho\n0.387720 0.893742 0.000787 Ho\n0.484395 0.225092 0.495981 Ho\n0.496186 0.241835 0.835041 Ho\n0.502984 0.248154 0.171978 Ho\n0.626731 0.628444 0.999001 Ho\n0.652870 0.658816 0.671166 Ho\n0.647865 0.645929 0.335251 Ho\n0.750299 0.008680 0.499013 Ho\n0.740933 0.987700 0.162870 Ho\n0.740813 0.992362 0.836650 Ho\n0.894966 0.391189 0.668204 Ho\n0.880472 0.384870 0.336876 Ho\n0.892586 0.387881 0.000141 Ho\n0.987290 0.738058 0.162479 Ho\n0.991332 0.739592 0.837192 Ho\n0.004959 0.007216 0.495727 Se\n0.060525 0.312262 0.499686 Se\n0.071730 0.314946 0.832969 Se\n0.067493 0.315328 0.167004 Se\n0.070269 0.568636 0.999230 Se\n0.074246 0.570283 0.667492 Se\n0.067330 0.568164 0.334132 Se\n0.067095 0.918823 0.998506 Se\n0.122323 0.886965 0.304079 Se\n0.126064 0.885255 0.691055 Se\n0.245905 0.767409 0.838089 Se\n0.238571 0.772706 0.159570 Se\n0.270101 0.738657 0.501505 Se\n0.309721 0.053348 0.498689 Se\n0.315613 0.069121 0.166339 Se\n0.313022 0.066857 0.834153 Se\n0.319255 0.317781 0.335482 Se\n0.325051 0.315814 0.662324 Se\n0.330000 0.329998 0.001089 Se\n0.370436 0.639739 0.996247 Se\n0.408680 0.600625 0.650601 Se\n0.391774 0.617359 0.348848 Se\n0.524950 0.488213 0.793773 Se\n0.506206 0.503173 0.189289 Se\n0.567541 0.067807 0.668678 Se\n0.569277 0.065808 0.331513 Se\n0.570026 0.069317 0.001331 Se\n0.561185 0.814396 0.834929 Se\n0.560588 0.811228 0.166694 Se\n0.571247 0.818606 0.500375 Se\n0.619592 0.391126 0.372820 Se\n0.635784 0.373306 0.996266 Se\n0.726838 0.280423 0.523115 Se\n0.761888 0.251742 0.829668 Se\n0.767185 0.242911 0.163110 Se\n0.815035 0.560954 0.832238 Se\n0.811647 0.558037 0.168139 Se\n0.804962 0.804463 0.999664 Se\n0.815874 0.569494 0.505470 Se\n0.828599 0.830272 0.669901 Se\n0.824139 0.824001 0.331868 Se\n0.882185 0.127227 0.310791 Se\n0.881099 0.131394 0.686033 Se\n0.914149 0.071884 0.998788 Se\n",
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{
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"structure_string": "Cs2 P2 S6\n1.0\n-3.674482 4.680727 4.850363\n3.674482 -4.680727 4.850363\n3.674482 4.680727 -4.850363\nCs P S\n2 2 6\ndirect\n0.738997 0.000000 0.738997 Cs\n0.261003 0.000000 0.261003 Cs\n0.654432 0.654432 0.000000 P\n0.345568 0.345568 0.000000 P\n0.332740 0.500000 0.832740 S\n0.667260 0.500000 0.167260 S\n0.759347 0.990465 0.231118 S\n0.240653 0.471771 0.231118 S\n0.240653 0.009535 0.768882 S\n0.759347 0.528229 0.768882 S\n",
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{
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"structure_string": "Y6 Ge12 Pt8\n1.0\n4.361515 0.000000 0.000000\n0.000000 8.805894 0.000000\n0.000000 2.198186 13.193843\nY Ge Pt\n6 12 8\ndirect\n0.250000 0.765285 0.438510 Y\n0.250000 0.590304 0.187521 Y\n0.750000 0.234715 0.561490 Y\n0.750000 0.409696 0.812479 Y\n0.750000 0.934315 0.813935 Y\n0.250000 0.065685 0.186065 Y\n0.750000 0.586061 0.567731 Ge\n0.750000 0.126213 0.005671 Ge\n0.750000 0.880450 0.567124 Ge\n0.250000 0.696058 0.715895 Ge\n0.750000 0.303942 0.284105 Ge\n0.750000 0.805664 0.277976 Ge\n0.250000 0.873787 0.994329 Ge\n0.250000 0.194336 0.722024 Ge\n0.250000 0.377362 0.001595 Ge\n0.250000 0.119550 0.432876 Ge\n0.750000 0.622638 0.998405 Ge\n0.250000 0.413939 0.432269 Ge\n0.750000 0.353154 0.100614 Pt\n0.250000 0.970330 0.624648 Pt\n0.750000 0.848650 0.091125 Pt\n0.750000 0.029670 0.375352 Pt\n0.250000 0.646846 0.899386 Pt\n0.250000 0.151350 0.908875 Pt\n0.750000 0.533190 0.375684 Pt\n0.250000 0.466810 0.624316 Pt\n",
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{
"id": "mp-850529",
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"structure_string": "Sr4 Ca4 I16\n1.0\n16.326428 0.000000 0.000000\n0.000000 8.104518 0.000000\n0.000000 0.604509 8.348443\nSr Ca I\n4 4 16\ndirect\n0.866346 0.345322 0.893867 Sr\n0.633654 0.345322 0.393867 Sr\n0.366346 0.654678 0.606133 Sr\n0.133654 0.654678 0.106133 Sr\n0.136576 0.226987 0.742003 Ca\n0.363424 0.226987 0.242003 Ca\n0.636576 0.773013 0.757997 Ca\n0.863424 0.773013 0.257997 Ca\n0.704635 0.125716 0.728272 I\n0.449839 0.268842 0.568394 I\n0.279699 0.409540 0.926340 I\n0.795365 0.125716 0.228272 I\n0.970265 0.234504 0.592087 I\n0.050161 0.268842 0.068394 I\n0.220301 0.409540 0.426340 I\n0.529735 0.234504 0.092087 I\n0.470265 0.765496 0.907913 I\n0.779699 0.590460 0.573660 I\n0.949839 0.731158 0.931606 I\n0.029735 0.765496 0.407913 I\n0.204635 0.874284 0.771728 I\n0.720301 0.590460 0.073660 I\n0.550161 0.731158 0.431606 I\n0.295365 0.874284 0.271728 I\n",
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{
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"structure_string": "Mn1 N1 Cl3\n1.0\n4.504298 0.000000 0.000000\n0.000000 4.504298 0.000000\n0.000000 0.000000 4.504298\nMn N Cl\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 N\n0.500000 0.000000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n",
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"structure_string": "Sc2 Ga2\n1.0\n2.013803 -5.134646 0.000000\n2.013803 5.134646 0.000000\n0.000000 0.000000 3.913685\nSc Ga\n2 2\ndirect\n0.138927 0.861073 0.250000 Sc\n0.861073 0.138927 0.750000 Sc\n0.418415 0.581585 0.250000 Ga\n0.581585 0.418415 0.750000 Ga\n",
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"formula_full": "Sc2 Ga2",
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{
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"structure_string": "Ba2 Cd6\n1.0\n3.792001 -6.387719 0.000000\n3.792001 6.387719 0.000000\n0.000000 0.000000 5.324224\nBa Cd\n2 6\ndirect\n0.332760 0.667240 0.250000 Ba\n0.667240 0.332760 0.750000 Ba\n0.140552 0.281718 0.750000 Cd\n0.718282 0.859448 0.750000 Cd\n0.140084 0.859916 0.750000 Cd\n0.859448 0.718282 0.250000 Cd\n0.281718 0.140552 0.250000 Cd\n0.859916 0.140084 0.250000 Cd\n",
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{
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"structure_string": "Cu2 H16 Br4 O8\n1.0\n4.222773 0.000000 0.000000\n0.000000 7.516313 0.000000\n-2.949212 0.000000 11.818848\nCu H Br O\n2 16 4 8\ndirect\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.993878 0.524340 0.707564 H\n0.006122 0.024340 0.792436 H\n0.006122 0.475660 0.292436 H\n0.993878 0.975660 0.207564 H\n0.366076 0.503967 0.701512 H\n0.633924 0.003967 0.798488 H\n0.633924 0.496033 0.298488 H\n0.366076 0.996033 0.201512 H\n0.742220 0.528281 0.857879 H\n0.257780 0.028281 0.642121 H\n0.257780 0.471719 0.142121 H\n0.742220 0.971719 0.357879 H\n0.774676 0.331334 0.815451 H\n0.225324 0.831334 0.684549 H\n0.225324 0.668666 0.184549 H\n0.774676 0.168666 0.315451 H\n0.386312 0.254549 0.523997 Br\n0.613688 0.754549 0.976003 Br\n0.613688 0.745451 0.476003 Br\n0.386312 0.245451 0.023997 Br\n0.154784 0.564439 0.663997 O\n0.845216 0.064439 0.836003 O\n0.845216 0.435561 0.336003 O\n0.154784 0.935561 0.163997 O\n0.737169 0.455479 0.789480 O\n0.262831 0.955479 0.710520 O\n0.262831 0.544521 0.210520 O\n0.737169 0.044521 0.289480 O\n",
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{
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"structure_string": "K2 Pu1 Cl6\n1.0\n3.721960 6.406150 0.000000\n-3.721960 6.406150 0.000000\n0.000000 4.314222 6.082800\nK Pu Cl\n2 1 6\ndirect\n0.727373 0.727373 0.781817 K\n0.272627 0.272627 0.218183 K\n0.000000 0.000000 0.000000 Pu\n0.752340 0.752340 0.238344 Cl\n0.247660 0.247660 0.761656 Cl\n0.752619 0.252623 0.755663 Cl\n0.747376 0.247381 0.244337 Cl\n0.247381 0.747376 0.244337 Cl\n0.252624 0.752619 0.755663 Cl\n",
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"elements": [
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],
"chemical_system": "Cl-K-Pu",
"density": 3.062183495117953,
"density_atomic": 0.03102702757081164,
"volume": 290.06968132734244,
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"formula_full": "K2 Pu1 Cl6",
"formula_reduced": "K2PuCl6",
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"updated_at": "2021-11-28T01:35:55.445000Z",
"spacegroup": 12
},
{
"id": "mp-1215834",
"created_at": "2022-09-04T14:42:38.176458Z",
"structure_string": "Yb4 Sm8 Cu4 S20\n1.0\n3.881322 0.000000 0.000000\n0.000000 11.710255 0.000000\n0.000000 0.000000 16.665698\nYb Sm Cu S\n4 8 4 20\ndirect\n0.250000 0.801860 0.370457 Yb\n0.250000 0.301860 0.129543 Yb\n0.750000 0.198140 0.629543 Yb\n0.750000 0.698140 0.870457 Yb\n0.250000 0.872953 0.602347 Sm\n0.250000 0.372953 0.897653 Sm\n0.750000 0.127047 0.397653 Sm\n0.750000 0.627047 0.102347 Sm\n0.750000 0.963681 0.184679 Sm\n0.750000 0.463681 0.315321 Sm\n0.250000 0.036319 0.815321 Sm\n0.250000 0.536319 0.684679 Sm\n0.750000 0.588372 0.497443 Cu\n0.750000 0.088372 0.002557 Cu\n0.250000 0.411628 0.502557 Cu\n0.250000 0.911628 0.997443 Cu\n0.750000 0.734064 0.264665 S\n0.750000 0.234064 0.235335 S\n0.250000 0.265936 0.735335 S\n0.250000 0.765936 0.764665 S\n0.250000 0.811556 0.113546 S\n0.250000 0.311556 0.386454 S\n0.750000 0.188444 0.886454 S\n0.750000 0.688444 0.613546 S\n0.750000 0.887310 0.475827 S\n0.750000 0.387310 0.024173 S\n0.250000 0.112690 0.524173 S\n0.250000 0.612690 0.975827 S\n0.250000 0.578896 0.420245 S\n0.250000 0.078896 0.079755 S\n0.750000 0.421104 0.579755 S\n0.750000 0.921104 0.920245 S\n0.250000 0.009940 0.302421 S\n0.250000 0.509940 0.197579 S\n0.750000 0.990060 0.697579 S\n0.750000 0.490060 0.802421 S\n",
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"elements": [
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"chemical_system": "Cu-S-Sm-Yb",
"density": 6.117378122741829,
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"volume": 757.4771454879474,
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"formula_full": "Yb4 Sm8 Cu4 S20",
"formula_reduced": "YbSm2CuS5",
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"updated_at": "2021-11-28T01:35:48.293000Z",
"spacegroup": 62
},
{
"id": "mp-1245766",
"created_at": "2022-09-04T14:42:38.238348Z",
"structure_string": "Li24 Os8 N16\n1.0\n8.470504 0.000000 0.000000\n5.647002 7.986067 0.000000\n-5.647002 3.993034 6.916138\nLi Os N\n24 8 16\ndirect\n0.222558 0.041982 0.987553 Li\n0.777442 0.764540 0.512447 Li\n0.777442 0.458018 0.764994 Li\n0.222558 0.735460 0.735006 Li\n0.247453 0.764994 0.276987 Li\n0.752547 0.735006 0.029534 Li\n0.247453 0.987553 0.470466 Li\n0.752547 0.512447 0.223013 Li\n0.693478 0.029534 0.735460 Li\n0.693478 0.276987 0.458018 Li\n0.306522 0.223013 0.764540 Li\n0.306522 0.470466 0.041982 Li\n0.777442 0.958018 0.012447 Li\n0.222558 0.235460 0.487553 Li\n0.222558 0.541982 0.235006 Li\n0.777442 0.264540 0.264994 Li\n0.752547 0.235006 0.723013 Li\n0.247453 0.264994 0.970466 Li\n0.752547 0.012447 0.529534 Li\n0.247453 0.487553 0.776987 Li\n0.306522 0.970466 0.264540 Li\n0.306522 0.723013 0.541982 Li\n0.693478 0.776987 0.235460 Li\n0.693478 0.529534 0.958018 Li\n0.227960 0.000000 0.727960 Os\n0.772040 0.727960 0.772040 Os\n0.772040 0.500000 0.500000 Os\n0.227960 0.772040 0.000000 Os\n0.772040 0.000000 0.272040 Os\n0.227960 0.272040 0.227960 Os\n0.227960 0.500000 0.500000 Os\n0.772040 0.227960 0.000000 Os\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.979642 0.750000 N\n0.500000 0.520358 0.250000 N\n0.000000 0.250000 0.729642 N\n0.000000 0.750000 0.770358 N\n0.540717 0.729642 0.520358 N\n0.459283 0.770358 0.979642 N\n0.500000 0.020358 0.250000 N\n0.500000 0.479642 0.750000 N\n0.000000 0.750000 0.270358 N\n0.000000 0.250000 0.229642 N\n0.459283 0.270358 0.479642 N\n0.540717 0.229642 0.020358 N\n",
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],
"chemical_system": "Li-N-Os",
"density": 6.788155377895814,
"density_atomic": 0.10259717099659318,
"volume": 467.84915737680404,
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"formula_full": "Li24 Os8 N16",
"formula_reduced": "Li3OsN2",
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"energy": -278.5654866,
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"updated_at": "2021-11-28T01:35:52.320000Z",
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}
]
}