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{
"id": "mp-1038040",
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"structure_string": "Sr1 Mg30 Mn1 O32\n1.0\n8.615122 0.000000 0.000000\n0.000000 8.615122 0.000000\n0.000000 0.000000 8.613641\nSr Mg Mn O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.246051 0.246051 0.000000 Mg\n0.753949 0.246051 0.000000 Mg\n0.246051 0.753949 0.000000 Mg\n0.753949 0.753949 0.000000 Mg\n0.249772 0.249772 0.500000 Mg\n0.750228 0.249772 0.500000 Mg\n0.249772 0.750228 0.500000 Mg\n0.750228 0.750228 0.500000 Mg\n0.250751 0.000000 0.251134 Mg\n0.749249 0.000000 0.251134 Mg\n0.245015 0.500000 0.254864 Mg\n0.754985 0.500000 0.254864 Mg\n0.250751 0.000000 0.748866 Mg\n0.749249 0.000000 0.748866 Mg\n0.245015 0.500000 0.745136 Mg\n0.754985 0.500000 0.745136 Mg\n0.000000 0.250751 0.251134 Mg\n0.500000 0.245015 0.254864 Mg\n0.000000 0.749249 0.251134 Mg\n0.500000 0.754985 0.254864 Mg\n0.000000 0.250751 0.748866 Mg\n0.500000 0.245015 0.745136 Mg\n0.000000 0.749249 0.748866 Mg\n0.500000 0.754985 0.745136 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.256648 O\n0.500000 0.000000 0.254320 O\n0.000000 0.500000 0.254320 O\n0.500000 0.500000 0.269988 O\n0.000000 0.000000 0.743352 O\n0.500000 0.000000 0.745680 O\n0.000000 0.500000 0.745680 O\n0.500000 0.500000 0.730012 O\n0.250225 0.250225 0.249297 O\n0.749775 0.250225 0.249297 O\n0.250225 0.749775 0.249297 O\n0.749775 0.749775 0.249297 O\n0.250225 0.250225 0.750703 O\n0.749775 0.250225 0.750703 O\n0.250225 0.749775 0.750703 O\n0.749775 0.749775 0.750703 O\n0.252782 0.000000 0.000000 O\n0.747218 0.000000 0.000000 O\n0.230632 0.500000 0.000000 O\n0.769368 0.500000 0.000000 O\n0.250286 0.000000 0.500000 O\n0.749714 0.000000 0.500000 O\n0.246533 0.500000 0.500000 O\n0.753467 0.500000 0.500000 O\n0.000000 0.252782 0.000000 O\n0.500000 0.230632 0.000000 O\n0.000000 0.747218 0.000000 O\n0.500000 0.769368 0.000000 O\n0.000000 0.250286 0.500000 O\n0.500000 0.246533 0.500000 O\n0.000000 0.749714 0.500000 O\n0.500000 0.753467 0.500000 O\n",
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"spacegroup": 123
},
{
"id": "mp-1185999",
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"structure_string": "Mg2 Pb4\n1.0\n1.757840 -3.044668 0.000000\n1.757840 3.044668 0.000000\n0.000000 0.000000 16.033815\nMg Pb\n2 4\ndirect\n0.000000 0.000000 0.340695 Mg\n0.000000 0.000000 0.659305 Mg\n0.333333 0.666667 0.814849 Pb\n0.000000 0.000000 0.000000 Pb\n0.333333 0.666667 0.185151 Pb\n0.333333 0.666667 0.500000 Pb\n",
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"formula_anonymous": "AB2",
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},
{
"id": "mp-865513",
"created_at": "2022-09-04T14:41:05.108993Z",
"structure_string": "Y1 Sb1 Pd2\n1.0\n0.000000 3.414540 3.414540\n3.414540 0.000000 3.414540\n3.414540 3.414540 0.000000\nY Sb Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Sb\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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{
"id": "mp-560059",
"created_at": "2022-09-04T14:41:05.144169Z",
"structure_string": "K2 V2 H12 S2 O18\n1.0\n9.950934 0.000000 0.000000\n0.000000 6.281312 0.000000\n0.000000 1.949445 6.331029\nK V H S O\n2 2 12 2 18\ndirect\n0.153151 0.300010 0.187155 K\n0.653151 0.699990 0.812845 K\n0.002411 0.611484 0.622505 V\n0.502411 0.388516 0.377495 V\n0.216018 0.762544 0.306762 H\n0.582464 0.199704 0.820327 H\n0.266251 0.463754 0.662869 H\n0.766251 0.536246 0.337131 H\n0.356037 0.030441 0.686815 H\n0.856037 0.969559 0.313185 H\n0.352055 0.887216 0.922795 H\n0.716018 0.237456 0.693238 H\n0.766485 0.314126 0.258367 H\n0.082464 0.800296 0.179673 H\n0.266485 0.685874 0.741633 H\n0.852055 0.112784 0.077205 H\n0.002519 0.075206 0.736656 S\n0.502519 0.924794 0.263344 S\n0.081270 0.030695 0.930962 O\n0.049710 0.928015 0.605517 O\n0.549710 0.071985 0.394483 O\n0.940937 0.536648 0.863711 O\n0.533170 0.693740 0.409795 O\n0.356883 0.949223 0.222319 O\n0.581270 0.969305 0.069038 O\n0.209691 0.555875 0.729668 O\n0.124831 0.699788 0.307220 O\n0.440937 0.463352 0.136289 O\n0.033170 0.306260 0.590205 O\n0.856883 0.050777 0.777681 O\n0.864882 0.124457 0.220154 O\n0.865732 0.677359 0.465160 O\n0.364882 0.875543 0.779846 O\n0.709691 0.444125 0.270332 O\n0.624831 0.300212 0.692780 O\n0.365732 0.322641 0.534840 O\n",
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],
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"energy": -220.33803242,
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{
"id": "mp-1022479",
"created_at": "2022-09-04T14:41:05.149001Z",
"structure_string": "Mg12 Zr2 Ga2\n1.0\n5.013795 0.000000 0.000000\n0.000000 6.077301 0.000000\n0.000000 0.000000 11.257524\nMg Zr Ga\n12 2 2\ndirect\n0.500000 0.749589 0.921785 Mg\n0.500000 0.250411 0.921785 Mg\n0.000000 0.252938 0.580525 Mg\n0.000000 0.747062 0.580525 Mg\n0.000000 0.500000 0.830619 Mg\n0.000000 0.000000 0.823829 Mg\n0.500000 0.249589 0.421785 Mg\n0.500000 0.750411 0.421785 Mg\n0.000000 0.752938 0.080525 Mg\n0.000000 0.247062 0.080525 Mg\n0.000000 0.000000 0.330619 Mg\n0.000000 0.500000 0.323829 Mg\n0.500000 0.500000 0.674124 Zr\n0.500000 0.000000 0.174124 Zr\n0.500000 0.000000 0.666804 Ga\n0.500000 0.500000 0.166804 Ga\n",
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],
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"volume": 343.0205992305163,
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"formula_full": "Mg12 Zr2 Ga2",
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{
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"structure_string": "Fe3 Ge1\n1.0\n3.635007 0.000000 0.000000\n0.000000 3.635007 0.000000\n0.000000 0.000000 3.635007\nFe Ge\n3 1\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Ge\n",
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{
"id": "mp-1236260",
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"structure_string": "K2 Li1 Nd4 Nb2 O12\n1.0\n5.775412 0.002479 0.007092\n-2.887218 6.237115 -1.819367\n0.011046 -0.093646 8.939038\nK Li Nd Nb O\n2 1 4 2 12\ndirect\n0.130671 0.264478 0.407956 K\n0.842623 0.688857 0.467112 K\n0.039634 0.073417 0.620416 Li\n0.144038 0.287260 0.960206 Nd\n0.581704 0.164050 0.195332 Nd\n0.410796 0.820397 0.801706 Nd\n0.872654 0.745685 0.063349 Nd\n0.659022 0.315435 0.708433 Nb\n0.350080 0.701761 0.296173 Nb\n0.997268 0.527146 0.833667 O\n0.212227 0.910144 0.292329 O\n0.245884 0.003747 0.999145 O\n0.782939 0.095578 0.716747 O\n0.695962 0.909742 0.291378 O\n0.758129 0.004068 0.998649 O\n0.316433 0.096212 0.718571 O\n0.991930 0.462540 0.191305 O\n0.663177 0.325343 0.502392 O\n0.334312 0.669668 0.503215 O\n0.469943 0.462419 0.191062 O\n0.531825 0.527611 0.833712 O\n",
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{
"id": "mp-1195700",
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"structure_string": "Na18 Ho6 Si12 O42\n1.0\n4.748760 -8.225094 0.000000\n4.748760 8.225094 0.000000\n0.000000 0.000000 13.889893\nNa Ho Si O\n18 6 12 42\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.666667 0.333333 0.750000 Na\n0.333333 0.666667 0.250000 Na\n0.666667 0.333333 0.250000 Na\n0.333333 0.666667 0.750000 Na\n0.317165 0.986491 0.410779 Na\n0.013509 0.330674 0.410779 Na\n0.669326 0.682835 0.410779 Na\n0.682835 0.013509 0.910779 Na\n0.986491 0.669326 0.910779 Na\n0.330674 0.317165 0.910779 Na\n0.682835 0.013509 0.589221 Na\n0.986491 0.669326 0.589221 Na\n0.330674 0.317165 0.589221 Na\n0.317165 0.986491 0.089221 Na\n0.013509 0.330674 0.089221 Na\n0.669326 0.682835 0.089221 Na\n0.000000 0.000000 0.250000 Ho\n0.000000 0.000000 0.750000 Ho\n0.666667 0.333333 0.518744 Ho\n0.333333 0.666667 0.018744 Ho\n0.333333 0.666667 0.481256 Ho\n0.666667 0.333333 0.981256 Ho\n0.981950 0.653791 0.359322 Si\n0.346209 0.328159 0.359322 Si\n0.671841 0.018050 0.359322 Si\n0.018050 0.346209 0.859322 Si\n0.653791 0.671841 0.859322 Si\n0.328159 0.981950 0.859322 Si\n0.018050 0.346209 0.640678 Si\n0.653791 0.671841 0.640678 Si\n0.328159 0.981950 0.640678 Si\n0.981950 0.653791 0.140678 Si\n0.346209 0.328159 0.140678 Si\n0.671841 0.018050 0.140678 Si\n0.828631 0.558365 0.434008 O\n0.441635 0.270266 0.434008 O\n0.729734 0.171369 0.434008 O\n0.171369 0.441635 0.934008 O\n0.558365 0.729734 0.934008 O\n0.270266 0.828631 0.934008 O\n0.171369 0.441635 0.565992 O\n0.558365 0.729734 0.565992 O\n0.270266 0.828631 0.565992 O\n0.828631 0.558365 0.065992 O\n0.441635 0.270266 0.065992 O\n0.729734 0.171369 0.065992 O\n0.048656 0.849624 0.360289 O\n0.150376 0.199032 0.360289 O\n0.800968 0.951344 0.360289 O\n0.951344 0.150376 0.860289 O\n0.849624 0.800968 0.860289 O\n0.199032 0.048656 0.860289 O\n0.951344 0.150376 0.639711 O\n0.849624 0.800968 0.639711 O\n0.199032 0.048656 0.639711 O\n0.048656 0.849624 0.139711 O\n0.150376 0.199032 0.139711 O\n0.800968 0.951344 0.139711 O\n0.609860 0.485040 0.620576 O\n0.514960 0.124820 0.620576 O\n0.875180 0.390140 0.620576 O\n0.390140 0.514960 0.120576 O\n0.485040 0.875180 0.120576 O\n0.124820 0.609860 0.120576 O\n0.390140 0.514960 0.379424 O\n0.485040 0.875180 0.379424 O\n0.124820 0.609860 0.379424 O\n0.609860 0.485040 0.879424 O\n0.514960 0.124820 0.879424 O\n0.875180 0.390140 0.879424 O\n0.899783 0.581011 0.250000 O\n0.418989 0.318772 0.250000 O\n0.681228 0.100217 0.250000 O\n0.100217 0.418989 0.750000 O\n0.581011 0.681228 0.750000 O\n0.318772 0.899783 0.750000 O\n",
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{
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{
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"structure_string": "Li6 Mn3 Co1 O10\n1.0\n1.453505 6.504536 0.000000\n-1.453505 6.504536 0.000000\n0.000000 2.092494 9.645404\nLi Mn Co O\n6 3 1 10\ndirect\n0.694915 0.694915 0.905823 Li\n0.106712 0.106712 0.687249 Li\n0.298596 0.298596 0.109504 Li\n0.897439 0.897439 0.302998 Li\n0.506730 0.506730 0.487222 Li\n0.198077 0.198077 0.402887 Li\n0.003231 0.003231 0.003655 Mn\n0.791254 0.791254 0.594795 Mn\n0.400336 0.400336 0.796033 Mn\n0.614103 0.614103 0.217154 Co\n0.547256 0.547256 0.871603 O\n0.937443 0.937443 0.660363 O\n0.135590 0.135590 0.053695 O\n0.746266 0.746266 0.241708 O\n0.343212 0.343212 0.469866 O\n0.864351 0.864351 0.935506 O\n0.252061 0.252061 0.733117 O\n0.453687 0.453687 0.130069 O\n0.048758 0.048758 0.340787 O\n0.659985 0.659985 0.555966 O\n",
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{
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"structure_string": "Sr8 Ga16 O32\n1.0\n10.876826 0.000000 0.000000\n0.000000 8.215093 0.000000\n0.000000 7.943374 9.178896\nSr Ga O\n8 16 32\ndirect\n0.890455 0.279761 0.225170 Sr\n0.109545 0.720239 0.774830 Sr\n0.609545 0.279761 0.725170 Sr\n0.152260 0.296552 0.700083 Sr\n0.390455 0.720239 0.274830 Sr\n0.652260 0.703448 0.799917 Sr\n0.347740 0.296552 0.200083 Sr\n0.847740 0.703448 0.299917 Sr\n0.634891 0.099253 0.092543 Ga\n0.637765 0.848758 0.432412 Ga\n0.862235 0.848758 0.932412 Ga\n0.865109 0.099253 0.592543 Ga\n0.886427 0.241214 0.930622 Ga\n0.886632 0.667875 0.594976 Ga\n0.386632 0.332125 0.905024 Ga\n0.137765 0.151242 0.067588 Ga\n0.386427 0.758786 0.569378 Ga\n0.113368 0.332125 0.405024 Ga\n0.613368 0.667875 0.094976 Ga\n0.134891 0.900747 0.407457 Ga\n0.613573 0.241214 0.430622 Ga\n0.113573 0.758786 0.069378 Ga\n0.362235 0.151242 0.567588 Ga\n0.365109 0.900747 0.907457 Ga\n0.741400 0.605079 0.546631 O\n0.280999 0.965969 0.747903 O\n0.519108 0.253305 0.554497 O\n0.780999 0.034031 0.752097 O\n0.524812 0.807775 0.922118 O\n0.024812 0.192225 0.577882 O\n0.886609 0.818159 0.661640 O\n0.480892 0.746695 0.445503 O\n0.635175 0.952824 0.528074 O\n0.241400 0.394921 0.953369 O\n0.475188 0.192225 0.077882 O\n0.965504 0.418243 0.751327 O\n0.219001 0.965969 0.247903 O\n0.019108 0.746695 0.945503 O\n0.534496 0.418243 0.251327 O\n0.135175 0.047176 0.971926 O\n0.258600 0.394921 0.453369 O\n0.217184 0.683534 0.583504 O\n0.717184 0.316466 0.916496 O\n0.980892 0.253305 0.054497 O\n0.282816 0.683534 0.083504 O\n0.386609 0.181841 0.838360 O\n0.719001 0.034031 0.252097 O\n0.465504 0.581757 0.748673 O\n0.975188 0.807775 0.422118 O\n0.864825 0.952824 0.028074 O\n0.364825 0.047176 0.471926 O\n0.758600 0.605079 0.046631 O\n0.034496 0.581757 0.248673 O\n0.782816 0.316466 0.416496 O\n0.613391 0.818159 0.161640 O\n0.113391 0.181841 0.338360 O\n",
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}