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{
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{
"id": "mp-1094660",
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"structure_string": "Mg1 Ga3\n1.0\n-1.605861 2.678229 4.519005\n1.605861 -2.678229 4.519005\n1.605861 2.678229 -4.519005\nMg Ga\n1 3\ndirect\n0.164392 0.500000 0.664392 Mg\n0.661687 0.000000 0.661687 Ga\n0.751307 0.747679 0.003627 Ga\n0.255948 0.252321 0.003627 Ga\n",
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{
"id": "mp-6027",
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"structure_string": "Ba4 Tl4 Cu2 O12\n1.0\n2.752055 -11.970857 0.000000\n2.752055 11.970857 0.000000\n0.000000 0.000000 5.585743\nBa Tl Cu O\n4 4 2 12\ndirect\n0.081165 0.918835 0.501026 Ba\n0.918835 0.081165 0.498974 Ba\n0.418835 0.581165 0.001026 Ba\n0.581165 0.418835 0.998974 Ba\n0.702074 0.297926 0.480787 Tl\n0.297926 0.702074 0.519213 Tl\n0.797926 0.202074 0.980787 Tl\n0.202074 0.797926 0.019213 Tl\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.788182 0.211818 0.545492 O\n0.211818 0.788182 0.454508 O\n0.711818 0.288182 0.045492 O\n0.288182 0.711818 0.954508 O\n0.617039 0.382961 0.499353 O\n0.382961 0.617039 0.500647 O\n0.882961 0.117039 0.999353 O\n0.117039 0.882961 0.000647 O\n0.750007 0.749993 0.250000 O\n0.749993 0.750007 0.750000 O\n0.250007 0.249993 0.250000 O\n0.249993 0.250007 0.750000 O\n",
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},
{
"id": "mp-1026572",
"created_at": "2022-09-04T14:47:46.596858Z",
"structure_string": "Cs1 Hf1 Mg14\n1.0\n6.638093 -0.000000 0.000000\n-3.319047 5.748757 -0.000000\n0.000000 -0.000000 10.463967\nCs Hf Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 Cs\n0.166667 0.333333 0.625000 Hf\n0.174283 0.837141 0.125000 Mg\n0.164912 0.832455 0.625000 Mg\n0.662859 0.325717 0.125000 Mg\n0.667545 0.335088 0.625000 Mg\n0.662859 0.837141 0.125000 Mg\n0.667545 0.832455 0.625000 Mg\n0.337939 0.162061 0.392882 Mg\n0.337939 0.162061 0.857118 Mg\n0.337939 0.675878 0.392882 Mg\n0.337939 0.675878 0.857118 Mg\n0.824122 0.162061 0.392882 Mg\n0.824122 0.162061 0.857118 Mg\n0.833333 0.666667 0.371818 Mg\n0.833333 0.666667 0.878182 Mg\n",
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"elements": [
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"Hf",
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],
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"density": 2.709942958684789,
"density_atomic": 0.0400688001042957,
"volume": 399.3131802887372,
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"formula_full": "Cs1 Hf1 Mg14",
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"formula_anonymous": "ABC14",
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"spacegroup": 187
},
{
"id": "mp-1182698",
"created_at": "2022-09-04T14:47:46.613401Z",
"structure_string": "Fe16 H20 O34\n1.0\n-6.146424 0.000000 0.000000\n0.350287 10.106579 0.000000\n-0.012116 -0.792342 -11.015660\nFe H O\n16 20 34\ndirect\n0.013772 0.686551 0.087189 Fe\n0.015303 0.847214 0.606980 Fe\n0.272114 0.182461 0.580205 Fe\n0.247979 0.274971 0.077844 Fe\n0.009073 0.310772 0.806942 Fe\n0.004511 0.135301 0.263910 Fe\n0.259835 0.831621 0.316510 Fe\n0.265753 0.669983 0.803381 Fe\n0.499601 0.687758 0.087449 Fe\n0.521831 0.832981 0.604502 Fe\n0.749791 0.192255 0.552113 Fe\n0.712093 0.135177 0.975502 Fe\n0.493653 0.316397 0.793169 Fe\n0.519818 0.142737 0.264872 Fe\n0.759117 0.834612 0.322929 Fe\n0.763177 0.671305 0.799633 Fe\n0.988902 0.610971 0.331476 H\n0.038348 0.590342 0.597834 H\n0.260995 0.475705 0.921832 H\n0.261400 0.297310 0.377693 H\n0.996998 0.397373 0.561733 H\n0.010914 0.016088 0.467555 H\n0.913904 0.361800 0.208273 H\n0.236315 0.499038 0.158198 H\n0.355592 0.922761 0.811968 H\n0.513141 0.610876 0.331902 H\n0.511169 0.549920 0.621632 H\n0.755003 0.467374 0.915913 H\n0.715663 0.081232 0.749913 H\n0.510412 0.008481 0.465131 H\n0.774830 0.906015 0.097996 H\n0.717543 0.496837 0.143174 H\n0.871665 0.931442 0.847683 H\n0.396529 0.981822 0.002015 H\n0.078446 0.015639 0.911478 H\n0.599668 0.329948 0.132360 H\n0.999111 0.688505 0.284106 O\n0.015983 0.957716 0.331652 O\n0.021874 0.648727 0.670596 O\n0.014075 0.692742 0.909524 O\n0.242048 0.193166 0.755411 O\n0.255023 0.459381 0.831676 O\n0.258317 0.109676 0.153564 O\n0.269709 0.203766 0.394553 O\n0.005763 0.318384 0.606534 O\n0.008670 0.047183 0.558629 O\n0.062490 0.338919 0.226355 O\n0.990148 0.265025 0.971147 O\n0.263082 0.805739 0.130758 O\n0.248729 0.540409 0.080312 O\n0.291759 0.859560 0.741826 O\n0.262146 0.802404 0.498088 O\n0.509599 0.688804 0.285022 O\n0.512993 0.958828 0.332772 O\n0.511367 0.635189 0.669900 O\n0.515575 0.691613 0.910475 O\n0.740898 0.177067 0.768083 O\n0.761631 0.452403 0.825623 O\n0.755516 0.104468 0.146171 O\n0.768130 0.195655 0.382341 O\n0.518809 0.316307 0.607811 O\n0.514432 0.041703 0.557514 O\n0.502676 0.282567 0.967473 O\n0.764528 0.817057 0.129640 O\n0.747923 0.556112 0.078704 O\n0.775423 0.854885 0.731485 O\n0.766929 0.798391 0.494748 O\n0.475342 0.003237 0.928044 O\n0.926374 0.987588 0.923234 O\n0.507410 0.336780 0.205327 O\n",
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"volume": 684.2853055053259,
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"formula_full": "Fe16 H20 O34",
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"energy": -470.0131739700001,
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"spacegroup": 1
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{
"id": "mp-757569",
"created_at": "2022-09-04T14:47:46.652873Z",
"structure_string": "Li2 Sn2 P8 O24\n1.0\n6.059170 8.737041 0.000000\n-6.059170 8.737041 0.000000\n0.000000 1.126805 5.371528\nLi Sn P O\n2 2 8 24\ndirect\n0.435921 0.435921 0.613964 Li\n0.564079 0.564079 0.386036 Li\n0.500000 0.000000 0.000000 Sn\n0.000000 0.500000 0.000000 Sn\n0.371753 0.775541 0.825701 P\n0.775541 0.371753 0.825701 P\n0.939219 0.703693 0.450762 P\n0.703693 0.939219 0.450762 P\n0.060781 0.296307 0.549238 P\n0.296307 0.060781 0.549238 P\n0.224459 0.628247 0.174299 P\n0.628247 0.224459 0.174299 P\n0.236042 0.763958 0.000000 O\n0.763958 0.236042 0.000000 O\n0.678839 0.919918 0.730843 O\n0.919918 0.678839 0.730843 O\n0.190992 0.544737 0.010772 O\n0.544737 0.190992 0.010772 O\n0.435508 0.659773 0.677263 O\n0.659773 0.435508 0.677263 O\n0.301310 0.909440 0.641598 O\n0.909440 0.301310 0.641598 O\n0.861464 0.861464 0.364383 O\n0.383763 0.105950 0.683417 O\n0.105950 0.383763 0.683417 O\n0.616237 0.894050 0.316583 O\n0.894050 0.616237 0.316583 O\n0.138536 0.138536 0.635617 O\n0.698690 0.090560 0.358402 O\n0.090560 0.698690 0.358402 O\n0.340227 0.564492 0.322737 O\n0.564492 0.340227 0.322737 O\n0.455263 0.809008 0.989228 O\n0.809008 0.455263 0.989228 O\n0.080082 0.321161 0.269157 O\n0.321161 0.080082 0.269157 O\n",
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"formula_full": "Li2 Sn2 P8 O24",
"formula_reduced": "LiSn(PO3)4",
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{
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"structure_string": "Sr4 I8 O24\n1.0\n6.041897 0.000000 0.000000\n0.000000 6.210677 0.000000\n0.000000 0.000000 18.128989\nSr I O\n4 8 24\ndirect\n0.709513 0.171713 0.095972 Sr\n0.209513 0.328287 0.904028 Sr\n0.290487 0.671713 0.404028 Sr\n0.790487 0.828287 0.595972 Sr\n0.971042 0.135594 0.421072 I\n0.253187 0.211721 0.209790 I\n0.753187 0.288279 0.790210 I\n0.471042 0.364406 0.578928 I\n0.028958 0.635594 0.078928 I\n0.746813 0.711721 0.290210 I\n0.246813 0.788279 0.709790 I\n0.528958 0.864406 0.921072 I\n0.107250 0.015187 0.339376 O\n0.052874 0.026788 0.166427 O\n0.499203 0.037352 0.211284 O\n0.469250 0.091961 0.983450 O\n0.842411 0.131545 0.872100 O\n0.701811 0.194089 0.546878 O\n0.201811 0.305911 0.453122 O\n0.342411 0.368455 0.127900 O\n0.969250 0.408039 0.016550 O\n0.999203 0.462648 0.788716 O\n0.552874 0.473212 0.833573 O\n0.607250 0.484813 0.660624 O\n0.892750 0.515187 0.160624 O\n0.947126 0.526788 0.333573 O\n0.500797 0.537352 0.288716 O\n0.530750 0.591961 0.516550 O\n0.157589 0.631545 0.627900 O\n0.298189 0.694089 0.953122 O\n0.798189 0.805911 0.046878 O\n0.657589 0.868455 0.372100 O\n0.030750 0.908039 0.483450 O\n0.000797 0.962648 0.711284 O\n0.447126 0.973212 0.666427 O\n0.392750 0.984813 0.839376 O\n",
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{
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"structure_string": "Al2 Ru1 Pt1\n1.0\n0.000000 3.028636 3.028636\n3.028636 0.000000 3.028636\n3.028636 3.028636 0.000000\nAl Ru Pt\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Pt\n",
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{
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"structure_string": "Na2 Li1 La1 Cl6\n1.0\n0.000000 5.277258 5.277258\n5.277258 0.000000 5.277258\n5.277258 5.277258 0.000000\nNa Li La Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 La\n0.739754 0.260246 0.260246 Cl\n0.260246 0.260246 0.739754 Cl\n0.260246 0.739754 0.739754 Cl\n0.260246 0.739754 0.260246 Cl\n0.739754 0.260246 0.739754 Cl\n0.739754 0.739754 0.260246 Cl\n",
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{
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"structure_string": "Dy2 Ag2 Sn2\n1.0\n2.372678 -4.109600 0.000000\n2.372678 4.109600 0.000000\n0.000000 0.000000 7.416692\nDy Ag Sn\n2 2 2\ndirect\n0.000000 0.000000 0.725040 Dy\n0.000000 0.000000 0.225040 Dy\n0.666667 0.333333 0.537234 Ag\n0.333333 0.666667 0.037234 Ag\n0.333333 0.666667 0.445726 Sn\n0.666667 0.333333 0.945726 Sn\n",
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{
"id": "mp-30139",
"created_at": "2022-09-04T14:47:56.773736Z",
"structure_string": "Be2 Br4\n1.0\n-2.793471 3.124928 5.826790\n2.793471 -3.124928 5.826790\n2.793471 3.124928 -5.826790\nBe Br\n2 4\ndirect\n0.000000 0.250000 0.250000 Be\n0.000000 0.750000 0.750000 Be\n0.295555 0.103213 0.192342 Br\n0.704445 0.896787 0.807658 Br\n0.089129 0.396787 0.692342 Br\n0.910871 0.603213 0.307658 Br\n",
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{
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{
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"updated_at": "2021-11-28T01:38:21.118000Z",
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]
}