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{
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{
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{
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"structure_string": "Li4 Al4 Si4 H8 O20\n1.0\n4.879923 0.000000 0.000000\n0.000000 8.865543 0.000000\n0.000000 0.000000 12.066168\nLi Al Si H O\n4 4 4 8 20\ndirect\n0.071177 0.922473 0.382364 Li\n0.071177 0.577527 0.882364 Li\n0.571177 0.077527 0.617636 Li\n0.571177 0.422473 0.117636 Li\n0.605905 0.680201 0.725220 Al\n0.105905 0.180201 0.774780 Al\n0.605905 0.819799 0.225220 Al\n0.105905 0.319799 0.274780 Al\n0.829865 0.631144 0.296317 Si\n0.329865 0.368856 0.703683 Si\n0.329865 0.131144 0.203683 Si\n0.829865 0.868856 0.796317 Si\n0.220104 0.823851 0.572325 H\n0.412805 0.124691 0.421231 H\n0.912805 0.875309 0.578769 H\n0.720104 0.323851 0.927675 H\n0.720104 0.176149 0.427675 H\n0.412805 0.375309 0.921231 H\n0.912805 0.624691 0.078769 H\n0.220104 0.676149 0.072325 H\n0.576078 0.779630 0.859993 O\n0.158352 0.375193 0.830599 O\n0.658352 0.624807 0.169401 O\n0.576078 0.720370 0.359993 O\n0.088543 0.610913 0.036026 O\n0.494704 0.291438 0.240494 O\n0.994704 0.791438 0.259506 O\n0.076078 0.279630 0.640007 O\n0.482367 0.519547 0.665982 O\n0.076078 0.220370 0.140007 O\n0.482367 0.980453 0.165982 O\n0.994704 0.708562 0.759506 O\n0.982367 0.019547 0.834018 O\n0.588543 0.110913 0.463974 O\n0.658352 0.875193 0.669401 O\n0.494704 0.208562 0.740494 O\n0.158352 0.124807 0.330599 O\n0.088543 0.889087 0.536026 O\n0.588543 0.389087 0.963974 O\n0.982367 0.480453 0.334018 O\n",
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"formula_full": "Li4 Al4 Si4 H8 O20",
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{
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"structure_string": "Zn2 Pd1 Pt1\n1.0\n0.000000 3.078596 3.078596\n3.078596 0.000000 3.078596\n3.078596 3.078596 0.000000\nZn Pd Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pt\n",
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"spacegroup": 225
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{
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"created_at": "2022-09-04T14:46:22.517706Z",
"structure_string": "Na6 Al2 As4\n1.0\n-3.118251 3.502925 6.846184\n3.118251 -3.502925 6.846184\n3.118251 3.502925 -6.846184\nNa Al As\n6 2 4\ndirect\n0.625104 0.310525 0.314580 Na\n0.374896 0.689475 0.685420 Na\n0.004055 0.189475 0.814580 Na\n0.995945 0.810525 0.185420 Na\n0.500000 0.250000 0.750000 Na\n0.500000 0.750000 0.250000 Na\n0.000000 0.750000 0.750000 Al\n0.000000 0.250000 0.250000 Al\n0.695081 0.896585 0.798496 As\n0.304919 0.103415 0.201504 As\n0.901911 0.603415 0.298496 As\n0.098089 0.396585 0.701504 As\n",
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{
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"structure_string": "Ce4 Se8\n1.0\n-4.746487 4.746487 9.182006\n4.746487 -4.746487 9.182006\n4.746487 4.746487 -9.182006\nCe Se\n4 8\ndirect\n0.875000 0.263612 0.888612 Ce\n0.375000 0.986388 0.111388 Ce\n0.013612 0.625000 0.888612 Ce\n0.736388 0.125000 0.111388 Ce\n0.640442 0.140442 0.500000 Se\n0.109558 0.109558 0.000000 Se\n0.859558 0.359558 0.500000 Se\n0.890442 0.890442 0.000000 Se\n0.041017 0.541017 0.082034 Se\n0.458983 0.958983 0.917966 Se\n0.708983 0.291017 0.000000 Se\n0.291017 0.708983 0.000000 Se\n",
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"formula_full": "Ce4 Se8",
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{
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"structure_string": "Rb2 Nd4 Cu2 S8\n1.0\n2.048045 -7.083486 0.000000\n2.048045 7.083486 0.000000\n0.000000 0.000000 14.081777\nRb Nd Cu S\n2 4 2 8\ndirect\n0.105949 0.894051 0.250000 Rb\n0.894051 0.105949 0.750000 Rb\n0.634457 0.365543 0.938514 Nd\n0.365543 0.634457 0.438514 Nd\n0.634457 0.365543 0.561486 Nd\n0.365543 0.634457 0.061486 Nd\n0.164650 0.835350 0.750000 Cu\n0.835350 0.164650 0.250000 Cu\n0.000000 0.000000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.424202 0.575798 0.250000 S\n0.575798 0.424202 0.750000 S\n0.740006 0.259994 0.387227 S\n0.259994 0.740006 0.887227 S\n0.259994 0.740006 0.612773 S\n0.740006 0.259994 0.112773 S\n",
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{
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"structure_string": "Zr4 Ti6 Si6\n1.0\n0.000000 0.000000 -5.466895\n-3.856555 -6.679748 0.000000\n-3.859184 6.681266 0.000000\nZr Ti Si\n4 6 6\ndirect\n0.500000 0.333323 0.666646 Zr\n0.500000 0.666677 0.333354 Zr\n0.000000 0.666677 0.333354 Zr\n0.000000 0.333323 0.666646 Zr\n0.749998 0.256357 0.000000 Ti\n0.750002 0.743638 0.743651 Ti\n0.750002 0.999987 0.256349 Ti\n0.249998 0.743643 0.000000 Ti\n0.250002 0.256362 0.256349 Ti\n0.250002 0.000013 0.743651 Ti\n0.750002 0.623531 0.000000 Si\n0.749999 0.376521 0.376510 Si\n0.749999 0.000011 0.623490 Si\n0.250002 0.376469 0.000000 Si\n0.249999 0.623479 0.623490 Si\n0.249999 0.999989 0.376510 Si\n",
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"formula_full": "Zr4 Ti6 Si6",
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{
"id": "mp-1194756",
"created_at": "2022-09-04T14:46:19.362061Z",
"structure_string": "Na16 Lu4 C12 O36 F4\n1.0\n8.046720 4.034320 0.000000\n-8.046720 4.034320 0.000000\n0.000000 2.813357 13.847392\nNa Lu C O F\n16 4 12 36 4\ndirect\n0.587419 0.585262 0.194629 Na\n0.585262 0.587419 0.694629 Na\n0.149157 0.510798 0.611504 Na\n0.510798 0.149157 0.111504 Na\n0.176124 0.526392 0.089970 Na\n0.526392 0.176124 0.589970 Na\n0.074230 0.856828 0.527722 Na\n0.856828 0.074230 0.027722 Na\n0.060680 0.864224 0.274113 Na\n0.864224 0.060680 0.774113 Na\n0.842663 0.069108 0.275815 Na\n0.069108 0.842663 0.775815 Na\n0.834565 0.077559 0.533231 Na\n0.077559 0.834565 0.033231 Na\n0.502828 0.172023 0.350063 Na\n0.172023 0.502828 0.850063 Na\n0.132151 0.543118 0.339845 Lu\n0.543118 0.132151 0.839845 Lu\n0.572773 0.611538 0.449081 Lu\n0.611538 0.572773 0.949081 Lu\n0.223310 0.249711 0.370185 C\n0.249711 0.223310 0.870185 C\n0.452340 0.836022 0.216629 C\n0.836022 0.452340 0.716629 C\n0.842940 0.481722 0.456123 C\n0.481722 0.842940 0.956123 C\n0.221476 0.231195 0.613715 C\n0.231195 0.221476 0.113715 C\n0.449383 0.852309 0.723352 C\n0.852309 0.449383 0.223352 C\n0.444990 0.832791 0.458457 C\n0.832791 0.444990 0.958457 C\n0.398217 0.401025 0.358739 O\n0.401025 0.398217 0.858739 O\n0.378471 0.403087 0.581001 O\n0.403087 0.378471 0.081001 O\n0.089829 0.269083 0.372474 O\n0.269083 0.089829 0.872474 O\n0.326147 0.649128 0.451918 O\n0.649128 0.326147 0.951918 O\n0.372341 0.655819 0.217785 O\n0.655819 0.372341 0.717785 O\n0.185229 0.087187 0.377907 O\n0.087187 0.185229 0.877907 O\n0.879741 0.370963 0.489657 O\n0.370963 0.879741 0.989657 O\n0.386019 0.920630 0.488360 O\n0.920630 0.386019 0.988360 O\n0.620711 0.904912 0.434744 O\n0.904912 0.620711 0.934744 O\n0.355240 0.870208 0.272688 O\n0.870208 0.355240 0.772688 O\n0.401205 0.700512 0.695725 O\n0.700512 0.401205 0.195725 O\n0.985285 0.648429 0.407200 O\n0.648429 0.985285 0.907200 O\n0.064502 0.207948 0.628198 O\n0.207948 0.064502 0.128198 O\n0.334501 0.851938 0.788770 O\n0.851938 0.334501 0.288770 O\n0.227025 0.091540 0.631319 O\n0.091540 0.227025 0.131319 O\n0.674038 0.430987 0.465440 O\n0.430987 0.674038 0.965440 O\n0.613109 0.967171 0.165819 O\n0.967171 0.613109 0.665819 O\n0.613567 0.016332 0.692801 O\n0.016332 0.613567 0.192800 O\n0.765519 0.766716 0.542353 F\n0.766716 0.765519 0.042353 F\n0.752883 0.759458 0.311744 F\n0.759458 0.752883 0.811744 F\n",
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{
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"structure_string": "Li1 Pr3\n1.0\n5.069571 0.000000 0.000000\n0.000000 5.069571 0.000000\n0.000000 0.000000 5.069571\nLi Pr\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.500000 0.000000 0.500000 Pr\n",
"nsites": 4,
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"elements": [
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"Pr"
],
"chemical_system": "Li-Pr",
"density": 5.476011919878199,
"density_atomic": 0.030700564565717577,
"volume": 130.29076359288464,
"volume_molar": 19.615732952105866,
"formula_full": "Li1 Pr3",
"formula_reduced": "LiPr3",
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"updated_at": "2021-11-28T01:37:33.066000Z",
"spacegroup": 221
},
{
"id": "mp-1206810",
"created_at": "2022-09-04T14:46:17.928657Z",
"structure_string": "Ho2 Ga1 Co2\n1.0\n-4.031950 0.000000 0.000000\n-2.015975 -2.711124 4.158012\n-2.015975 2.711124 4.158012\nHo Ga Co\n2 1 2\ndirect\n0.205844 0.294156 0.294156 Ho\n0.794156 0.705844 0.705844 Ho\n0.000000 0.000000 0.000000 Ga\n0.500000 0.285864 0.714136 Co\n0.500000 0.714136 0.285864 Co\n",
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"elements": [
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"Ga",
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],
"chemical_system": "Co-Ga-Ho",
"density": 9.45229485398231,
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"volume": 90.90342642732269,
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"formula_full": "Ho2 Ga1 Co2",
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"updated_at": "2021-11-28T01:37:34.654000Z",
"spacegroup": 71
},
{
"id": "mp-1208176",
"created_at": "2022-09-04T14:46:18.186685Z",
"structure_string": "Zn122 Pd16\n1.0\n6.328103 4.558981 -0.000000\n-6.328103 4.558981 -0.000000\n0.000000 -0.000000 36.058746\nZn Pd\n122 16\ndirect\n0.324359 0.093816 0.344235 Zn\n0.675641 0.906184 0.655765 Zn\n0.175641 0.406184 0.844235 Zn\n0.593816 0.824359 0.155765 Zn\n0.824359 0.593816 0.155765 Zn\n0.406184 0.175641 0.844235 Zn\n0.906184 0.675641 0.655765 Zn\n0.093816 0.324359 0.344235 Zn\n0.419625 0.779126 0.087680 Zn\n0.580375 0.220874 0.912320 Zn\n0.080375 0.720874 0.587680 Zn\n0.279126 0.919625 0.412320 Zn\n0.919625 0.279126 0.412320 Zn\n0.720874 0.080375 0.587680 Zn\n0.220874 0.580375 0.912320 Zn\n0.779126 0.419625 0.087680 Zn\n0.046271 0.046271 0.464027 Zn\n0.953729 0.953729 0.535973 Zn\n0.453729 0.453729 0.964027 Zn\n0.546271 0.546271 0.035973 Zn\n0.273954 0.914915 0.034248 Zn\n0.726046 0.085085 0.965752 Zn\n0.226046 0.585085 0.534248 Zn\n0.414915 0.773954 0.465752 Zn\n0.773954 0.414915 0.465752 Zn\n0.585085 0.226046 0.534248 Zn\n0.085085 0.726046 0.965752 Zn\n0.914915 0.273954 0.034248 Zn\n0.405798 0.154213 0.220205 Zn\n0.594202 0.845787 0.779795 Zn\n0.094202 0.345787 0.720205 Zn\n0.654213 0.905798 0.279795 Zn\n0.905798 0.654213 0.279795 Zn\n0.345787 0.094202 0.720205 Zn\n0.845787 0.594202 0.779795 Zn\n0.154213 0.405798 0.220205 Zn\n0.574362 0.210559 0.025966 Zn\n0.425638 0.789441 0.974034 Zn\n0.925638 0.289441 0.525966 Zn\n0.710559 0.074362 0.474034 Zn\n0.074362 0.710559 0.474034 Zn\n0.289441 0.925638 0.525966 Zn\n0.789441 0.425638 0.974034 Zn\n0.210559 0.574362 0.025966 Zn\n0.034901 0.034901 0.079735 Zn\n0.965099 0.965099 0.920265 Zn\n0.465099 0.465099 0.579735 Zn\n0.534901 0.534901 0.420265 Zn\n0.723099 0.081861 0.101011 Zn\n0.276901 0.918139 0.898989 Zn\n0.776901 0.418139 0.601011 Zn\n0.581861 0.223099 0.398989 Zn\n0.223099 0.581861 0.398989 Zn\n0.418139 0.776901 0.601011 Zn\n0.918139 0.276901 0.898989 Zn\n0.081861 0.723099 0.101011 Zn\n0.669037 0.908402 0.032572 Zn\n0.330963 0.091598 0.967428 Zn\n0.830963 0.591598 0.532572 Zn\n0.408402 0.169037 0.467428 Zn\n0.169037 0.408402 0.467428 Zn\n0.591598 0.830963 0.532572 Zn\n0.091598 0.330963 0.967428 Zn\n0.908402 0.669037 0.032572 Zn\n0.390958 0.132718 0.093103 Zn\n0.609042 0.867282 0.906897 Zn\n0.109042 0.367282 0.593103 Zn\n0.632718 0.890958 0.406897 Zn\n0.890958 0.632718 0.406897 Zn\n0.367282 0.109042 0.593103 Zn\n0.867282 0.609042 0.906897 Zn\n0.132718 0.390958 0.093103 Zn\n0.297352 0.930067 0.158239 Zn\n0.702648 0.069933 0.841761 Zn\n0.202648 0.569933 0.658239 Zn\n0.430067 0.797352 0.341761 Zn\n0.797352 0.430067 0.341761 Zn\n0.569933 0.202648 0.658239 Zn\n0.069933 0.702648 0.841761 Zn\n0.930067 0.297352 0.158239 Zn\n0.579538 0.219838 0.288339 Zn\n0.420462 0.780162 0.711661 Zn\n0.920462 0.280162 0.788339 Zn\n0.719838 0.079538 0.211661 Zn\n0.079538 0.719838 0.211661 Zn\n0.280162 0.920462 0.788339 Zn\n0.780162 0.420462 0.711661 Zn\n0.219838 0.579538 0.288339 Zn\n0.481336 0.481336 0.113801 Zn\n0.518664 0.518664 0.886199 Zn\n0.018664 0.018664 0.613801 Zn\n0.981336 0.981336 0.386199 Zn\n0.456724 0.456724 0.345442 Zn\n0.543276 0.543276 0.654558 Zn\n0.043276 0.043276 0.845442 Zn\n0.956724 0.956724 0.154558 Zn\n0.278407 0.918643 0.276646 Zn\n0.721593 0.081357 0.723354 Zn\n0.221593 0.581357 0.776646 Zn\n0.418643 0.778407 0.223354 Zn\n0.778407 0.418643 0.223354 Zn\n0.581357 0.221593 0.776646 Zn\n0.081357 0.721593 0.723354 Zn\n0.918643 0.278407 0.276646 Zn\n0.588701 0.230573 0.155203 Zn\n0.411299 0.769427 0.844797 Zn\n0.911299 0.269427 0.655203 Zn\n0.730573 0.088701 0.344797 Zn\n0.088701 0.730573 0.344797 Zn\n0.269427 0.911299 0.655203 Zn\n0.769427 0.411299 0.844797 Zn\n0.230573 0.588701 0.155203 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.045843 0.045843 0.227153 Zn\n0.954157 0.954157 0.772847 Zn\n0.454157 0.454157 0.727153 Zn\n0.545843 0.545843 0.272847 Zn\n0.493034 0.493034 0.193134 Zn\n0.506966 0.506966 0.806866 Zn\n0.006966 0.006966 0.693134 Zn\n0.993034 0.993034 0.306866 Zn\n0.245921 0.245921 0.156187 Pd\n0.754079 0.754079 0.843813 Pd\n0.254079 0.254079 0.656187 Pd\n0.745921 0.745921 0.343813 Pd\n0.257655 0.257655 0.280741 Pd\n0.742345 0.742345 0.719259 Pd\n0.242345 0.242345 0.780741 Pd\n0.757655 0.757655 0.219258 Pd\n0.256756 0.256756 0.031593 Pd\n0.743244 0.743244 0.968407 Pd\n0.243244 0.243244 0.531593 Pd\n0.756756 0.756756 0.468407 Pd\n0.253806 0.253806 0.406437 Pd\n0.746194 0.746194 0.593563 Pd\n0.246194 0.246194 0.906437 Pd\n0.753806 0.753806 0.093563 Pd\n",
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"elements": [
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"Pd"
],
"chemical_system": "Pd-Zn",
"density": 7.727872695477203,
"density_atomic": 0.06632803781557595,
"volume": 2080.568105809293,
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"formula_full": "Zn122 Pd16",
"formula_reduced": "Zn61Pd8",
"formula_anonymous": "A8B61",
"energy": -261.7167136,
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"updated_at": "2021-11-28T01:37:30.265000Z",
"spacegroup": 64
}
]
}