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{
"id": "mp-675912",
"created_at": "2022-09-04T14:45:23.386392Z",
"structure_string": "Yb4 Sm2 S8\n1.0\n-4.257434 4.257434 4.136648\n4.257434 -4.257434 4.136648\n4.257434 4.257434 -4.136648\nYb Sm S\n4 2 8\ndirect\n0.000085 0.375000 0.125085 Yb\n0.625000 0.750085 0.625085 Yb\n0.249915 0.875000 0.874915 Yb\n0.125000 0.999915 0.374915 Yb\n0.750000 0.250000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.028615 0.135543 0.756339 S\n0.727724 0.971385 0.106928 S\n0.870796 0.614457 0.393072 S\n0.379204 0.272276 0.243661 S\n0.864457 0.620796 0.893072 S\n0.221385 0.477724 0.606928 S\n0.522276 0.129204 0.743661 S\n0.385543 0.778615 0.256339 S\n",
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{
"id": "mp-1172881",
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"structure_string": "La12 Ti6 Se18 O10\n1.0\n3.957092 0.000000 -0.354833\n-0.118367 11.112248 -1.320017\n0.002926 0.034391 22.274732\nLa Ti Se O\n12 6 18 10\ndirect\n0.362611 0.349375 0.725222 La\n0.462796 0.254161 0.925592 La\n0.537204 0.745839 0.074408 La\n0.887750 0.985977 0.775500 La\n0.959220 0.746857 0.918439 La\n0.789543 0.541567 0.579086 La\n0.637389 0.650625 0.274778 La\n0.040780 0.253143 0.081561 La\n0.210457 0.458433 0.420914 La\n0.788538 0.992538 0.577075 La\n0.211462 0.007462 0.422925 La\n0.112250 0.014023 0.224500 La\n0.269563 0.260112 0.539125 Ti\n0.641673 0.343925 0.283345 Ti\n0.358327 0.656075 0.716655 Ti\n-0.000000 0.500000 0.000000 Ti\n0.730437 0.739888 0.460875 Ti\n0.500000 -0.000000 0.000000 Ti\n0.590626 0.185452 0.181252 Se\n0.409374 0.814548 0.818748 Se\n0.272241 0.764078 0.544481 Se\n0.163273 0.224376 0.326546 Se\n0.960150 0.029369 0.920299 Se\n0.907217 0.252798 0.814435 Se\n0.189955 0.717910 0.379909 Se\n0.112614 0.449172 0.225229 Se\n0.727759 0.235922 0.455519 Se\n0.656089 0.938643 0.312178 Se\n0.039850 0.970631 0.079701 Se\n0.836727 0.775624 0.673454 Se\n0.459422 0.526012 0.918844 Se\n0.092783 0.747202 0.185565 Se\n0.343911 0.061357 0.687822 Se\n0.887386 0.550828 0.774771 Se\n0.540578 0.473988 0.081156 Se\n0.810045 0.282090 0.620091 Se\n0.265481 0.429641 0.530963 O\n0.988788 0.329148 0.977577 O\n0.487110 0.827956 0.974220 O\n0.267553 0.082715 0.535106 O\n0.732447 0.917285 0.464894 O\n0.672019 0.467954 0.344038 O\n0.011212 0.670852 0.022423 O\n0.734519 0.570359 0.469037 O\n0.512890 0.172044 0.025780 O\n0.327981 0.532046 0.655962 O\n",
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"Se",
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"volume": 979.6613162149763,
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"formula_full": "La12 Ti6 Se18 O10",
"formula_reduced": "La6Ti3Se9O5",
"formula_anonymous": "A3B5C6D9",
"energy": -342.63410472,
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"updated_at": "2021-11-28T01:37:04.068000Z",
"spacegroup": 12
},
{
"id": "mp-27793",
"created_at": "2022-09-04T14:45:23.704339Z",
"structure_string": "Nb8 Se4\n1.0\n1.726858 7.055728 0.000000\n-1.726858 7.055728 0.000000\n0.000000 0.371241 9.358618\nNb Se\n8 4\ndirect\n0.587321 0.587321 0.352865 Nb\n0.412679 0.412679 0.647135 Nb\n0.783518 0.783518 0.125115 Nb\n0.256729 0.256729 0.376807 Nb\n0.084363 0.084363 0.600737 Nb\n0.216482 0.216482 0.874885 Nb\n0.915637 0.915637 0.399263 Nb\n0.743271 0.743271 0.623193 Nb\n0.140270 0.140270 0.137901 Se\n0.574530 0.574530 0.815322 Se\n0.425470 0.425470 0.184678 Se\n0.859730 0.859730 0.862099 Se\n",
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"elements": [
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"formula_full": "Nb8 Se4",
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"spacegroup": 12
},
{
"id": "mp-8594",
"created_at": "2022-09-04T14:45:23.706663Z",
"structure_string": "Ag28 P4 Se24\n1.0\n10.963783 0.000000 0.000000\n0.000000 10.963783 0.000000\n0.000000 0.000000 10.963783\nAg P Se\n28 4 24\ndirect\n0.070073 0.892966 0.727794 Ag\n0.727794 0.070073 0.892966 Ag\n0.892966 0.727794 0.070073 Ag\n0.607034 0.272206 0.570073 Ag\n0.227794 0.429927 0.107034 Ag\n0.107034 0.227794 0.429927 Ag\n0.772206 0.929927 0.392966 Ag\n0.272206 0.570073 0.607034 Ag\n0.392966 0.772206 0.929927 Ag\n0.570073 0.607034 0.272206 Ag\n0.929927 0.392966 0.772206 Ag\n0.429927 0.107034 0.227794 Ag\n0.010407 0.018415 0.278973 Ag\n0.278973 0.010407 0.018415 Ag\n0.018415 0.278973 0.010407 Ag\n0.481585 0.721027 0.510407 Ag\n0.778973 0.489593 0.981585 Ag\n0.981585 0.778973 0.489593 Ag\n0.221027 0.989593 0.518415 Ag\n0.721027 0.510407 0.481585 Ag\n0.518415 0.221027 0.989593 Ag\n0.510407 0.481585 0.721027 Ag\n0.989593 0.518415 0.221027 Ag\n0.489593 0.981585 0.778973 Ag\n0.344750 0.344750 0.344750 Ag\n0.155250 0.655250 0.844750 Ag\n0.844750 0.155250 0.655250 Ag\n0.655250 0.844750 0.155250 Ag\n0.745423 0.745423 0.745423 P\n0.754577 0.254577 0.245423 P\n0.245423 0.754577 0.254577 P\n0.254577 0.245423 0.754577 P\n0.865363 0.865363 0.865363 Se\n0.634637 0.134637 0.365363 Se\n0.365363 0.634637 0.134637 Se\n0.134637 0.365363 0.634637 Se\n0.360801 0.367656 0.880052 Se\n0.880052 0.360801 0.367656 Se\n0.367656 0.880052 0.360801 Se\n0.132344 0.119948 0.860801 Se\n0.380052 0.139199 0.632344 Se\n0.632344 0.380052 0.139199 Se\n0.619948 0.639199 0.867656 Se\n0.119948 0.860801 0.132344 Se\n0.867656 0.619948 0.639199 Se\n0.860801 0.132344 0.119948 Se\n0.639199 0.867656 0.619948 Se\n0.139199 0.632344 0.380052 Se\n0.211730 0.211730 0.211730 Se\n0.288270 0.788270 0.711730 Se\n0.711730 0.288270 0.788270 Se\n0.788270 0.711730 0.288270 Se\n0.479306 0.479306 0.479306 Se\n0.020694 0.520694 0.979306 Se\n0.979306 0.020694 0.520694 Se\n0.520694 0.979306 0.020694 Se\n",
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"elements": [
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],
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"density": 6.349408178842534,
"density_atomic": 0.04249195700685375,
"volume": 1317.896466641145,
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"formula_full": "Ag28 P4 Se24",
"formula_reduced": "Ag7PSe6",
"formula_anonymous": "AB6C7",
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"spacegroup": 198
},
{
"id": "mp-22467",
"created_at": "2022-09-04T14:45:23.791991Z",
"structure_string": "Sn4 Pb8 O16\n1.0\n8.920444 0.000000 0.000000\n0.000000 8.920444 0.000000\n0.000000 0.000000 6.482380\nSn Pb O\n4 8 16\ndirect\n0.000000 0.500000 0.750000 Sn\n0.500000 0.000000 0.250000 Sn\n0.000000 0.500000 0.250000 Sn\n0.500000 0.000000 0.750000 Sn\n0.356545 0.662656 0.000000 Pb\n0.643455 0.337344 0.000000 Pb\n0.143455 0.162656 0.000000 Pb\n0.856545 0.837344 0.000000 Pb\n0.837344 0.143455 0.500000 Pb\n0.162656 0.856545 0.500000 Pb\n0.662656 0.643455 0.500000 Pb\n0.337344 0.356545 0.500000 Pb\n0.376408 0.095476 0.500000 O\n0.623592 0.904524 0.500000 O\n0.123592 0.595476 0.500000 O\n0.876408 0.404524 0.500000 O\n0.404524 0.123592 0.000000 O\n0.595476 0.876408 0.000000 O\n0.095476 0.623592 0.000000 O\n0.904524 0.376408 0.000000 O\n0.165032 0.334968 0.750000 O\n0.834968 0.665032 0.750000 O\n0.334968 0.834968 0.250000 O\n0.665032 0.165032 0.250000 O\n0.334968 0.834968 0.750000 O\n0.665032 0.165032 0.750000 O\n0.165032 0.334968 0.250000 O\n0.834968 0.665032 0.250000 O\n",
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"formula_full": "Sn4 Pb8 O16",
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},
{
"id": "mp-1173237",
"created_at": "2022-09-04T14:45:23.451387Z",
"structure_string": "Sr3 Ta7 Si1 Bi9 O36\n1.0\n5.427761 0.410312 -1.207278\n1.233468 7.917700 8.018649\n0.209240 -5.178883 13.169034\nSr Ta Si Bi O\n3 7 1 9 36\ndirect\n0.241672 0.246500 0.996892 Sr\n0.768445 0.497705 0.011689 Sr\n0.743015 0.001570 0.996928 Sr\n0.157505 0.073610 0.834482 Ta\n0.168869 0.572109 0.839068 Ta\n0.354170 0.399430 0.170435 Ta\n0.337683 0.910269 0.169655 Ta\n0.658130 0.330632 0.828060 Ta\n0.664832 0.822802 0.831780 Ta\n0.831766 0.157225 0.165062 Ta\n0.821303 0.693516 0.161748 Si\n0.034108 0.472565 0.586244 Bi\n0.033210 0.985705 0.592988 Bi\n0.250857 0.746331 0.015547 Bi\n0.418818 0.071043 0.400276 Bi\n0.425776 0.584899 0.394442 Bi\n0.573903 0.232244 0.578898 Bi\n0.597463 0.720372 0.598407 Bi\n0.962165 0.366014 0.360983 Bi\n0.982899 0.834313 0.397916 Bi\n0.012378 0.127046 0.688768 O\n0.016321 0.651129 0.693568 O\n0.037362 0.296544 0.142322 O\n0.032679 0.802017 0.132632 O\n0.094623 0.052108 0.132952 O\n0.153007 0.559006 0.127239 O\n0.255680 0.132105 0.503625 O\n0.245110 0.634923 0.501047 O\n0.248317 0.402348 0.487198 O\n0.266977 0.884564 0.504582 O\n0.376741 0.437456 0.824388 O\n0.397045 0.928176 0.840335 O\n0.416760 0.185614 0.832117 O\n0.447811 0.677661 0.843892 O\n0.338882 0.829687 0.315424 O\n0.323307 0.329669 0.315213 O\n0.308840 0.463649 0.003535 O\n0.290631 0.975702 0.002567 O\n0.644756 0.394511 0.684247 O\n0.648803 0.889001 0.690367 O\n0.539693 0.234330 0.177839 O\n0.558038 0.756760 0.173944 O\n0.623861 0.000250 0.170437 O\n0.665223 0.458452 0.190063 O\n0.738579 0.141467 0.489360 O\n0.743385 0.639026 0.495859 O\n0.749877 0.402609 0.482764 O\n0.759128 0.888869 0.497230 O\n0.697349 0.227237 0.002003 O\n0.698680 0.704268 0.037421 O\n0.905355 0.436378 0.865810 O\n0.915738 0.922602 0.878114 O\n0.930962 0.182292 0.862633 O\n0.958788 0.682080 0.880663 O\n0.981214 0.060893 0.313892 O\n0.951513 0.586915 0.284445 O\n",
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"formula_full": "Sr3 Ta7 Si1 Bi9 O36",
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"spacegroup": 1
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{
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"structure_string": "Ba1 Mg14 Cr1 O16\n1.0\n8.813179 0.000000 0.000000\n0.000000 8.757740 0.000000\n0.000000 -0.000000 4.514168\nBa Mg Cr O\n1 14 1 16\ndirect\n-0.000000 0.000000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n-0.000000 0.263121 0.500000 Mg\n-0.000000 0.736879 0.500000 Mg\n0.500000 0.252723 0.500000 Mg\n0.500000 0.747277 0.500000 Mg\n0.265055 -0.000000 0.500000 Mg\n0.253952 0.500000 0.500000 Mg\n0.734945 0.000000 0.500000 Mg\n0.746048 0.500000 0.500000 Mg\n0.261069 0.258361 0.000000 Mg\n0.261069 0.741639 0.000000 Mg\n0.738931 0.258361 -0.000000 Mg\n0.738931 0.741639 0.000000 Mg\n-0.000000 0.500000 -0.000000 Cr\n0.280949 -0.000000 -0.000000 O\n0.265883 0.500000 -0.000000 O\n0.719051 0.000000 0.000000 O\n0.734117 0.500000 -0.000000 O\n0.250430 0.250751 0.500000 O\n0.250430 0.749249 0.500000 O\n0.749570 0.250751 0.500000 O\n0.749570 0.749249 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.277179 -0.000000 O\n-0.000000 0.722821 0.000000 O\n0.500000 0.255322 0.000000 O\n0.500000 0.744678 -0.000000 O\n",
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{
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"structure_string": "Zr2 Ni1 Se4\n1.0\n-1.873482 -3.243712 0.000333\n3.710365 0.021748 -6.053526\n5.585372 -3.223458 0.023067\nZr Ni Se\n2 1 4\ndirect\n0.502325 0.004851 0.499928 Zr\n0.997675 0.995149 0.000072 Zr\n0.250000 0.500000 0.750000 Ni\n0.137496 0.274173 0.534118 Se\n0.636540 0.272407 0.030629 Se\n0.863460 0.727593 0.469371 Se\n0.362504 0.725827 0.965882 Se\n",
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{
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{
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{
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{
"id": "mp-570594",
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"structure_string": "Sm6 Cu2 Sn2 Se14\n1.0\n5.247033 -9.088127 0.000000\n5.247033 9.088127 0.000000\n0.000000 0.000000 6.379320\nSm Cu Sn Se\n6 2 2 14\ndirect\n0.214358 0.356064 0.941474 Sm\n0.141705 0.785642 0.941474 Sm\n0.643936 0.858295 0.941474 Sm\n0.785642 0.643936 0.441474 Sm\n0.356064 0.141705 0.441474 Sm\n0.858295 0.214358 0.441474 Sm\n0.000000 0.000000 0.001270 Cu\n0.000000 0.000000 0.501270 Cu\n0.333333 0.666667 0.367014 Sn\n0.666667 0.333333 0.867014 Sn\n0.739658 0.893349 0.487168 Se\n0.433301 0.918580 0.189698 Se\n0.918580 0.485279 0.689698 Se\n0.514721 0.433301 0.689698 Se\n0.893349 0.153692 0.987168 Se\n0.566699 0.081420 0.689698 Se\n0.106651 0.846308 0.487168 Se\n0.333333 0.666667 0.763997 Se\n0.260342 0.106651 0.987168 Se\n0.485279 0.566699 0.189698 Se\n0.081420 0.514721 0.189698 Se\n0.666667 0.333333 0.263997 Se\n0.153692 0.260342 0.487168 Se\n0.846308 0.739658 0.987168 Se\n",
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