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{
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"structure_string": "Li2 Bi3 P9 O28\n1.0\n7.129756 0.000000 0.000000\n-2.943215 9.392334 0.000000\n-1.258371 -4.596368 8.671122\nLi Bi P O\n2 3 9 28\ndirect\n0.672694 0.223157 0.949863 Li\n0.327306 0.776843 0.050137 Li\n0.000000 0.500000 0.500000 Bi\n0.248343 0.264960 0.037633 Bi\n0.751657 0.735040 0.962367 Bi\n0.189068 0.034981 0.263313 P\n0.725352 0.571280 0.229485 P\n0.786897 0.064962 0.293446 P\n0.375781 0.636760 0.332554 P\n0.500000 0.000000 0.500000 P\n0.213103 0.935038 0.706554 P\n0.624219 0.363240 0.667446 P\n0.810932 0.965019 0.736687 P\n0.274648 0.428720 0.770515 P\n0.128638 0.874801 0.116061 O\n0.600609 0.391585 0.107076 O\n0.243962 0.519644 0.166224 O\n0.639705 0.927912 0.136596 O\n0.753071 0.684634 0.159651 O\n0.262955 0.182366 0.240397 O\n0.853834 0.227787 0.296631 O\n0.410746 0.810049 0.347424 O\n0.921914 0.594147 0.329165 O\n0.350302 0.051739 0.397445 O\n0.990521 0.028337 0.328723 O\n0.594456 0.621763 0.349686 O\n0.309553 0.610040 0.460694 O\n0.701040 0.062060 0.429937 O\n0.690447 0.389960 0.539306 O\n0.298960 0.937940 0.570063 O\n0.009479 0.971663 0.671277 O\n0.405544 0.378237 0.650314 O\n0.078086 0.405853 0.670835 O\n0.649698 0.948261 0.602555 O\n0.146166 0.772213 0.703369 O\n0.589254 0.189951 0.652576 O\n0.246929 0.315366 0.840349 O\n0.737045 0.817634 0.759603 O\n0.756038 0.480356 0.833776 O\n0.360295 0.072088 0.863404 O\n0.871362 0.125199 0.883939 O\n0.399391 0.608415 0.892924 O\n",
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{
"id": "mp-571668",
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"structure_string": "Cd12 I24\n1.0\n2.168897 -3.756641 0.000000\n2.168897 3.756641 0.000000\n0.000000 0.000000 89.526742\nCd I\n12 24\ndirect\n0.000000 0.000000 0.020864 Cd\n0.333333 0.666667 0.354176 Cd\n0.333333 0.666667 0.437483 Cd\n0.333333 0.666667 0.104152 Cd\n0.333333 0.666667 0.520838 Cd\n0.333333 0.666667 0.770817 Cd\n0.333333 0.666667 0.854177 Cd\n0.000000 0.000000 0.270822 Cd\n0.333333 0.666667 0.937479 Cd\n0.000000 0.000000 0.604162 Cd\n0.333333 0.666667 0.687515 Cd\n0.333333 0.666667 0.187508 Cd\n0.000000 0.000000 0.834944 I\n0.666667 0.333333 0.790052 I\n0.000000 0.000000 0.334943 I\n0.000000 0.000000 0.084913 I\n0.666667 0.333333 0.456718 I\n0.666667 0.333333 0.206751 I\n0.666667 0.333333 0.956713 I\n0.000000 0.000000 0.918238 I\n0.000000 0.000000 0.751578 I\n0.333333 0.666667 0.584926 I\n0.666667 0.333333 0.540082 I\n0.666667 0.333333 0.123387 I\n0.666667 0.333333 0.040101 I\n0.333333 0.666667 0.001633 I\n0.666667 0.333333 0.290055 I\n0.666667 0.333333 0.373414 I\n0.666667 0.333333 0.623395 I\n0.000000 0.000000 0.418243 I\n0.666667 0.333333 0.706755 I\n0.333333 0.666667 0.251586 I\n0.000000 0.000000 0.668281 I\n0.000000 0.000000 0.501609 I\n0.000000 0.000000 0.168277 I\n0.666667 0.333333 0.873415 I\n",
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"elements": [
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"volume": 1458.886138892236,
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"formula_full": "Cd12 I24",
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},
{
"id": "mp-505225",
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"structure_string": "U4 P4 O20\n1.0\n5.524183 0.000000 0.000000\n-1.217557 8.827533 0.000000\n-2.122263 -2.239040 8.828933\nU P O\n4 4 20\ndirect\n0.352906 0.297182 0.048694 U\n0.647094 0.702818 0.951306 U\n0.338074 0.803275 0.552812 U\n0.661926 0.196725 0.447188 U\n0.092178 0.515265 0.763409 P\n0.907822 0.484735 0.236591 P\n0.280312 0.921810 0.178495 P\n0.719688 0.078190 0.821505 P\n0.003157 0.142290 0.895723 O\n0.996843 0.857710 0.104277 O\n0.975641 0.377028 0.629598 O\n0.024359 0.622972 0.370402 O\n0.723303 0.355551 0.269696 O\n0.276697 0.644449 0.730304 O\n0.431650 0.815573 0.094047 O\n0.568350 0.184427 0.905953 O\n0.429576 0.306149 0.495718 O\n0.570424 0.693851 0.504282 O\n0.882988 0.587513 0.824753 O\n0.117012 0.412487 0.175247 O\n0.277138 0.471267 0.896378 O\n0.722862 0.528733 0.103622 O\n0.886554 0.088518 0.385835 O\n0.113446 0.911482 0.614165 O\n0.356112 0.930969 0.349790 O\n0.643888 0.069031 0.650210 O\n0.361534 0.093625 0.169797 O\n0.638466 0.906375 0.830203 O\n",
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"elements": [
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"spacegroup": 2
},
{
"id": "mp-1096192",
"created_at": "2022-09-04T14:46:08.528655Z",
"structure_string": "Li1 Mg1 In2\n1.0\n-5.750608 5.890271 8.360420\n5.750608 -5.890271 8.360420\n5.750608 5.890271 -8.360420\nLi Mg In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Mg\n0.000000 0.245239 0.245239 In\n0.000000 0.754761 0.754761 In\n",
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"volume": 1132.7579720770602,
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"formula_full": "Li1 Mg1 In2",
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},
{
"id": "mp-1075011",
"created_at": "2022-09-04T14:46:09.072699Z",
"structure_string": "Mg6 Si8\n1.0\n4.756785 -0.486453 -2.239656\n1.228230 6.181161 -3.388648\n0.835841 0.046899 8.116801\nMg Si\n6 8\ndirect\n0.278306 0.200251 0.744652 Mg\n0.916550 0.120283 0.965505 Mg\n0.692098 0.656911 0.599376 Mg\n0.448101 0.359216 0.196313 Mg\n0.578105 0.964264 0.347889 Mg\n0.015672 0.681585 0.008541 Mg\n0.183831 0.830694 0.417296 Si\n0.911235 0.536634 0.255045 Si\n0.725418 0.331369 0.721414 Si\n0.296375 0.398882 0.504067 Si\n0.170741 0.775901 0.690302 Si\n0.991980 0.136719 0.338991 Si\n0.536692 0.574657 0.991174 Si\n0.508164 0.932495 0.966003 Si\n",
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"formula_full": "Mg6 Si8",
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"energy": -51.18259077,
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{
"id": "mp-1210036",
"created_at": "2022-09-04T14:46:08.530402Z",
"structure_string": "P6 Pb10 O26\n1.0\n4.966514 -8.602255 0.000000\n4.966514 8.602255 0.000000\n0.000000 0.000000 7.476201\nP Pb O\n6 10 26\ndirect\n0.399053 0.030169 0.250000 P\n0.600947 0.969831 0.750000 P\n0.969831 0.368884 0.250000 P\n0.030169 0.631116 0.750000 P\n0.631116 0.600947 0.250000 P\n0.368884 0.399053 0.750000 P\n0.333333 0.666667 0.000404 Pb\n0.666667 0.333333 0.999596 Pb\n0.666667 0.333333 0.500404 Pb\n0.333333 0.666667 0.499596 Pb\n0.232888 0.236015 0.250000 Pb\n0.767112 0.763985 0.750000 Pb\n0.763985 0.996874 0.250000 Pb\n0.236015 0.003126 0.750000 Pb\n0.003126 0.767112 0.250000 Pb\n0.996874 0.232888 0.750000 Pb\n0.149156 0.479083 0.250000 O\n0.850844 0.520917 0.750000 O\n0.520917 0.670073 0.250000 O\n0.479083 0.329927 0.750000 O\n0.329927 0.850844 0.250000 O\n0.670073 0.149156 0.750000 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n0.581378 0.115718 0.250000 O\n0.418622 0.884282 0.750000 O\n0.884282 0.465660 0.250000 O\n0.115718 0.534340 0.750000 O\n0.534340 0.418622 0.250000 O\n0.465660 0.581378 0.750000 O\n0.344782 0.084863 0.082503 O\n0.655218 0.915137 0.917497 O\n0.915137 0.259919 0.082503 O\n0.655218 0.915137 0.582503 O\n0.084863 0.740081 0.917497 O\n0.344782 0.084863 0.417497 O\n0.740081 0.655218 0.082503 O\n0.084863 0.740081 0.582503 O\n0.259919 0.344782 0.917497 O\n0.915137 0.259919 0.417497 O\n0.259919 0.344782 0.582503 O\n0.740081 0.655218 0.417497 O\n",
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"formula_full": "P6 Pb10 O26",
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{
"id": "mp-558269",
"created_at": "2022-09-04T14:46:08.547263Z",
"structure_string": "Ce8 Si4 S20\n1.0\n12.562660 0.000000 0.000000\n0.000000 7.525072 0.000000\n0.000000 1.555617 7.683621\nCe Si S\n8 4 20\ndirect\n0.832233 0.837999 0.636812 Ce\n0.905169 0.237134 0.955837 Ce\n0.332233 0.162001 0.863188 Ce\n0.405169 0.762866 0.544163 Ce\n0.094831 0.762866 0.044163 Ce\n0.594831 0.237134 0.455837 Ce\n0.167767 0.162001 0.363188 Ce\n0.667767 0.837999 0.136812 Ce\n0.117507 0.670103 0.595611 Si\n0.617507 0.329897 0.904389 Si\n0.382493 0.670103 0.095611 Si\n0.882493 0.329897 0.404389 Si\n0.704395 0.124359 0.804857 S\n0.970587 0.174005 0.614377 S\n0.470587 0.825995 0.885623 S\n0.497648 0.419597 0.716881 S\n0.029413 0.825995 0.385623 S\n0.381219 0.138258 0.499503 S\n0.002352 0.419597 0.216881 S\n0.118781 0.138258 0.999503 S\n0.997648 0.580403 0.783119 S\n0.295605 0.875641 0.195143 S\n0.881219 0.861742 0.000497 S\n0.729421 0.526655 0.948417 S\n0.618781 0.861742 0.500497 S\n0.270579 0.473345 0.051583 S\n0.795605 0.124359 0.304857 S\n0.770579 0.526655 0.448417 S\n0.502352 0.580403 0.283119 S\n0.229421 0.473345 0.551583 S\n0.529413 0.174005 0.114377 S\n0.204395 0.875641 0.695143 S\n",
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"elements": [
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"density": 4.285411783069775,
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"volume": 726.3705043174563,
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"formula_full": "Ce8 Si4 S20",
"formula_reduced": "Ce2SiS5",
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"energy": -210.2084484,
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{
"id": "mp-1177396",
"created_at": "2022-09-04T14:46:08.572185Z",
"structure_string": "Li4 Mn3 V2 Cr1 P6 O24\n1.0\n8.457842 0.000000 0.000000\n3.711872 7.673096 0.000000\n3.721087 2.409450 7.296121\nLi Mn V Cr P O\n4 3 2 1 6 24\ndirect\n0.752682 0.144749 0.352469 Li\n0.265387 0.858150 0.651872 Li\n0.645707 0.263310 0.863337 Li\n0.865004 0.645324 0.265278 Li\n0.348015 0.348287 0.344869 Mn\n0.151450 0.152924 0.150573 Mn\n0.655890 0.658256 0.660512 Mn\n0.009210 0.002765 0.999488 V\n0.492076 0.502304 0.500747 V\n0.853370 0.849527 0.853066 Cr\n0.059133 0.746037 0.446650 P\n0.442725 0.058345 0.750160 P\n0.747182 0.443872 0.058118 P\n0.244428 0.557539 0.939661 P\n0.568137 0.941961 0.248006 P\n0.928878 0.242490 0.553599 P\n0.464705 0.913548 0.674425 O\n0.672329 0.465220 0.913033 O\n0.916161 0.663543 0.473004 O\n0.065645 0.902561 0.261602 O\n0.009035 0.810060 0.610743 O\n0.257369 0.601547 0.436687 O\n0.254030 0.080546 0.897099 O\n0.450390 0.248701 0.592851 O\n0.170197 0.409290 0.976790 O\n0.604228 0.428790 0.256989 O\n0.096497 0.758548 0.911102 O\n0.405553 0.001753 0.183452 O\n0.607787 0.004025 0.818088 O\n0.892996 0.250475 0.082869 O\n0.394469 0.580297 0.741845 O\n0.811613 0.607920 0.009262 O\n0.579054 0.743470 0.396627 O\n0.763393 0.908005 0.094804 O\n0.733904 0.396951 0.582043 O\n0.940800 0.175532 0.410233 O\n0.911522 0.094963 0.753834 O\n0.094465 0.300604 0.504030 O\n0.309693 0.528622 0.092438 O\n0.564889 0.086189 0.310749 O\n",
"nsites": 40,
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"elements": [
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],
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"formula_full": "Li4 Mn3 V2 Cr1 P6 O24",
"formula_reduced": "Li4Mn3V2Cr(PO4)6",
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"energy": -316.40039101,
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{
"id": "mp-1218183",
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{
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{
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"structure_string": "Cs1 Mg14 Cu1\n1.0\n6.555937 0.108224 0.000000\n-3.184244 5.515271 0.000000\n0.000000 0.000000 10.716283\nCs Mg Cu\n1 14 1\ndirect\n0.162782 0.831391 0.125000 Cs\n0.159892 0.329946 0.625000 Mg\n0.165689 0.832844 0.625000 Mg\n0.659868 0.337988 0.125000 Mg\n0.664668 0.328845 0.625000 Mg\n0.659868 0.821879 0.125000 Mg\n0.664668 0.835821 0.625000 Mg\n0.340462 0.179514 0.390700 Mg\n0.340462 0.179514 0.859300 Mg\n0.340462 0.660949 0.390700 Mg\n0.340462 0.660949 0.859300 Mg\n0.843654 0.171828 0.361488 Mg\n0.843654 0.171828 0.888512 Mg\n0.822508 0.661254 0.394628 Mg\n0.822508 0.661254 0.855372 Mg\n0.168392 0.334195 0.125000 Cu\n",
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}