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{
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{
"id": "mp-1222587",
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"structure_string": "Li5 Tl1 In1\n1.0\n6.997461 -2.349483 0.000000\n6.997461 2.349483 0.000000\n6.208594 0.000000 3.992229\nLi Tl In\n5 1 1\ndirect\n0.650506 0.650506 0.650506 Li\n0.346985 0.346985 0.346985 Li\n0.502185 0.502185 0.502185 Li\n0.790672 0.790672 0.790672 Li\n0.208924 0.208924 0.208924 Li\n0.072442 0.072442 0.072442 Tl\n0.928286 0.928286 0.928286 In\n",
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{
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"structure_string": "Mg14 Ti1 Zn1\n1.0\n6.328398 0.000000 0.000000\n-3.164199 5.480553 0.000000\n0.000000 0.000000 10.030903\nMg Ti Zn\n14 1 1\ndirect\n0.164943 0.832471 0.125000 Mg\n0.171298 0.835649 0.625000 Mg\n0.667529 0.335057 0.125000 Mg\n0.664351 0.328702 0.625000 Mg\n0.667529 0.832471 0.125000 Mg\n0.664351 0.835649 0.625000 Mg\n0.328328 0.171672 0.374424 Mg\n0.328328 0.171672 0.875576 Mg\n0.328328 0.656656 0.374424 Mg\n0.328328 0.656656 0.875576 Mg\n0.843344 0.171672 0.374424 Mg\n0.843344 0.171672 0.875576 Mg\n0.833333 0.666667 0.376942 Mg\n0.833333 0.666667 0.873058 Mg\n0.166667 0.333333 0.625000 Ti\n0.166667 0.333333 0.125000 Zn\n",
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"formula_full": "Mg14 Ti1 Zn1",
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"spacegroup": 187
},
{
"id": "mp-1173254",
"created_at": "2022-09-04T14:48:26.675239Z",
"structure_string": "Sr4 Sm2 Ta2 Cu4 O16\n1.0\n5.341847 -0.041124 -1.394497\n-0.319488 5.332443 -1.394497\n0.433215 0.456415 12.493067\nSr Sm Ta Cu O\n4 2 2 4 16\ndirect\n0.597969 0.097969 0.201794 Sr\n0.902229 0.402229 0.798973 Sr\n0.097771 0.597771 0.201027 Sr\n0.402031 0.902031 0.798206 Sr\n0.249529 0.749529 0.499932 Sm\n0.750471 0.250471 0.500068 Sm\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.000000 Ta\n0.674517 0.674885 0.355659 Cu\n0.825115 0.825483 0.644341 Cu\n0.174885 0.174517 0.355659 Cu\n0.325483 0.325115 0.644341 Cu\n0.188745 0.311255 0.000000 O\n0.439567 0.427297 0.371964 O\n0.585505 0.574616 0.165806 O\n0.572405 0.072405 0.628400 O\n0.686675 0.186675 0.995448 O\n0.941648 0.441648 0.374630 O\n0.925384 0.914495 0.834194 O\n0.074616 0.085505 0.165806 O\n0.072703 0.060433 0.628036 O\n0.313325 0.813325 0.004552 O\n0.427595 0.927595 0.371600 O\n0.414495 0.425384 0.834194 O\n0.560433 0.572703 0.628036 O\n0.811255 0.688745 0.000000 O\n0.927297 0.939567 0.371964 O\n0.058352 0.558352 0.625370 O\n",
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"elements": [
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"density": 6.976799230650298,
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"volume": 362.551583619279,
"volume_molar": 7.7976309618436,
"formula_full": "Sr4 Sm2 Ta2 Cu4 O16",
"formula_reduced": "Sr2SmTa(CuO4)2",
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"spacegroup": 12
},
{
"id": "mp-16713",
"created_at": "2022-09-04T14:48:26.665510Z",
"structure_string": "Pr8 B20\n1.0\n3.668350 7.654982 0.000000\n-3.668350 7.654982 0.000000\n0.000000 2.454732 6.939876\nPr B\n8 20\ndirect\n0.943717 0.819063 0.222296 Pr\n0.180937 0.056283 0.277704 Pr\n0.056283 0.180937 0.777704 Pr\n0.819063 0.943717 0.722296 Pr\n0.451798 0.310328 0.095960 Pr\n0.689672 0.548202 0.404040 Pr\n0.548202 0.689672 0.904040 Pr\n0.310328 0.451798 0.595960 Pr\n0.797020 0.289444 0.150002 B\n0.710556 0.202980 0.349998 B\n0.202980 0.710556 0.849998 B\n0.289444 0.797020 0.650002 B\n0.408268 0.093147 0.907220 B\n0.906853 0.591732 0.592780 B\n0.591732 0.906853 0.092780 B\n0.093147 0.408268 0.407220 B\n0.959093 0.538661 0.829766 B\n0.461339 0.040907 0.670234 B\n0.040907 0.461339 0.170234 B\n0.538661 0.959093 0.329766 B\n0.828730 0.671040 0.040106 B\n0.328960 0.171270 0.459894 B\n0.171270 0.328960 0.959894 B\n0.671040 0.828730 0.540106 B\n0.089334 0.590138 0.938428 B\n0.409862 0.910666 0.561572 B\n0.910666 0.409862 0.061572 B\n0.590138 0.089334 0.438428 B\n",
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"elements": [
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"density": 5.723794664652785,
"density_atomic": 0.07183918320450362,
"volume": 389.7594425634376,
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"formula_full": "Pr8 B20",
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"updated_at": "2021-11-28T01:39:10.050000Z",
"spacegroup": 15
},
{
"id": "mp-1342532",
"created_at": "2022-09-04T14:48:26.648944Z",
"structure_string": "Sr2 Ni4 P4 O16\n1.0\n5.512093 0.000000 0.000000\n-0.972099 6.818817 0.000000\n-1.765517 -3.648301 8.328162\nSr Ni P O\n2 4 4 16\ndirect\n0.241083 0.752651 0.446858 Sr\n0.758917 0.247349 0.553142 Sr\n0.511762 0.764203 0.839538 Ni\n0.141847 0.795052 0.061193 Ni\n0.858153 0.204948 0.938807 Ni\n0.488238 0.235797 0.160462 Ni\n0.891670 0.686584 0.742147 P\n0.108330 0.313416 0.257853 P\n0.346581 0.220741 0.805726 P\n0.653419 0.779259 0.194274 P\n0.663160 0.828110 0.625531 O\n0.336840 0.171890 0.374469 O\n0.246772 0.374193 0.635584 O\n0.753228 0.625807 0.364416 O\n0.146498 0.780877 0.701813 O\n0.853502 0.219123 0.298187 O\n0.842917 0.463615 0.737114 O\n0.157083 0.536385 0.262886 O\n0.545041 0.077210 0.803135 O\n0.454959 0.922790 0.196865 O\n0.118699 0.312835 0.091372 O\n0.881301 0.687165 0.908628 O\n0.491986 0.674434 0.070407 O\n0.121685 0.084599 0.869037 O\n0.878315 0.915401 0.130963 O\n0.508014 0.325566 0.929593 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Ni-O-P-Sr",
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"density_atomic": 0.08306127855088115,
"volume": 313.02190928921334,
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"formula_full": "Sr2 Ni4 P4 O16",
"formula_reduced": "SrNi2(PO4)2",
"formula_anonymous": "AB2C2D8",
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},
{
"id": "mp-1379095",
"created_at": "2022-09-04T14:48:26.648912Z",
"structure_string": "Li2 Sn4 P6 O24\n1.0\n8.525511 0.000000 0.000000\n-4.258004 7.417876 0.000000\n-0.000254 -4.870486 7.717268\nLi Sn P O\n2 4 6 24\ndirect\n0.282558 0.243926 0.628176 Li\n0.717442 0.756074 0.371824 Li\n0.849875 0.142072 0.567477 Sn\n0.656702 0.351896 0.956405 Sn\n0.343298 0.648104 0.043595 Sn\n0.150125 0.857928 0.432523 Sn\n0.250483 0.458260 0.754468 P\n0.954736 0.749960 0.747498 P\n0.540979 0.040605 0.752632 P\n0.459021 0.959395 0.247368 P\n0.045264 0.250040 0.252502 P\n0.749517 0.541740 0.245532 P\n0.791411 0.382580 0.414186 O\n0.619013 0.980139 0.418925 O\n0.034490 0.205668 0.435003 O\n0.778330 0.536917 0.094770 O\n0.473860 0.148961 0.099473 O\n0.846583 0.213950 0.118476 O\n0.452563 0.473372 0.788072 O\n0.117954 0.263395 0.721221 O\n0.871127 0.883391 0.729896 O\n0.820681 0.541386 0.794911 O\n0.515155 0.186091 0.790074 O\n0.262214 0.873839 0.270284 O\n0.737786 0.126161 0.729716 O\n0.484845 0.813909 0.209926 O\n0.179319 0.458614 0.205089 O\n0.128873 0.116609 0.270104 O\n0.882046 0.736605 0.278779 O\n0.547437 0.526628 0.211928 O\n0.153417 0.786050 0.881524 O\n0.526140 0.851039 0.900527 O\n0.221670 0.463083 0.905230 O\n0.965510 0.794332 0.564997 O\n0.380987 0.019861 0.581075 O\n0.208589 0.617420 0.585814 O\n",
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"formula_full": "Li2 Sn4 P6 O24",
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{
"id": "mp-1213807",
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"structure_string": "Ce8 Si8 Pd8\n1.0\n5.816555 0.000000 0.000000\n0.000000 7.855241 0.000000\n0.000000 0.359344 10.689303\nCe Si Pd\n8 8 8\ndirect\n0.363305 0.964212 0.138690 Ce\n0.636695 0.035788 0.861310 Ce\n0.863305 0.535788 0.861310 Ce\n0.136695 0.464212 0.138690 Ce\n0.869584 0.824635 0.369162 Ce\n0.130416 0.175365 0.630838 Ce\n0.369584 0.675365 0.630838 Ce\n0.630416 0.324635 0.369162 Ce\n0.864066 0.535238 0.574819 Si\n0.135934 0.464762 0.425181 Si\n0.364066 0.964762 0.425181 Si\n0.635934 0.035238 0.574819 Si\n0.650184 0.619629 0.148689 Si\n0.349816 0.380371 0.851311 Si\n0.150184 0.880371 0.851311 Si\n0.849816 0.119629 0.148689 Si\n0.903428 0.832895 0.051874 Pd\n0.096572 0.167105 0.948126 Pd\n0.403428 0.667105 0.948126 Pd\n0.596572 0.332895 0.051874 Pd\n0.890002 0.818595 0.669377 Pd\n0.109998 0.181405 0.330623 Pd\n0.390002 0.681405 0.330623 Pd\n0.609998 0.318595 0.669377 Pd\n",
"nsites": 24,
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"elements": [
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"formula_full": "Ce8 Si8 Pd8",
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{
"id": "mp-1105892",
"created_at": "2022-09-04T14:48:26.148734Z",
"structure_string": "Sm14 Pd6\n1.0\n0.000000 0.000000 -6.455185\n-5.058376 -8.722967 0.000000\n-5.058376 8.722967 0.000000\nSm Pd\n14 6\ndirect\n0.448551 0.333417 0.666583 Sm\n0.948551 0.666583 0.333417 Sm\n0.246072 0.126513 0.873487 Sm\n0.245547 0.747065 0.873544 Sm\n0.245547 0.126456 0.252935 Sm\n0.746072 0.873487 0.126513 Sm\n0.745547 0.252935 0.126456 Sm\n0.745547 0.873544 0.747065 Sm\n0.445965 0.537790 0.462210 Sm\n0.445188 0.924781 0.462386 Sm\n0.445188 0.537614 0.075219 Sm\n0.945965 0.462210 0.537790 Sm\n0.945188 0.075219 0.537614 Sm\n0.945188 0.462386 0.924781 Sm\n0.190305 0.810944 0.189056 Pd\n0.190319 0.377956 0.188947 Pd\n0.190319 0.811053 0.622044 Pd\n0.690305 0.189056 0.810944 Pd\n0.690319 0.622044 0.811053 Pd\n0.690319 0.188947 0.377956 Pd\n",
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"volume": 569.6577716551137,
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"formula_full": "Sm14 Pd6",
"formula_reduced": "Sm7Pd3",
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{
"id": "mp-1218617",
"created_at": "2022-09-04T14:48:26.640855Z",
"structure_string": "Sr4 Ca1 Ho1 Cu6 Pb4 O16\n1.0\n5.422617 0.000000 0.000000\n0.011668 5.446275 0.000000\n0.160374 0.039425 15.923428\nSr Ca Ho Cu Pb O\n4 1 1 6 4 16\ndirect\n0.002343 0.001390 0.781438 Sr\n0.997657 0.998610 0.218562 Sr\n0.501822 0.499652 0.780015 Sr\n0.498178 0.500348 0.219985 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ho\n0.500210 0.999849 0.894683 Cu\n0.499790 0.000151 0.105317 Cu\n0.500000 0.500000 0.500000 Cu\n0.000280 0.500166 0.894589 Cu\n0.999720 0.499834 0.105411 Cu\n0.000000 0.000000 0.500000 Cu\n0.995879 0.496367 0.611199 Pb\n0.004121 0.503633 0.388801 Pb\n0.497337 0.009615 0.611195 Pb\n0.502663 0.990385 0.388805 Pb\n0.502674 0.995209 0.747917 O\n0.497326 0.004791 0.252083 O\n0.255747 0.255764 0.905215 O\n0.744253 0.744236 0.094785 O\n0.003099 0.505118 0.748017 O\n0.996901 0.494882 0.251983 O\n0.744438 0.255366 0.904915 O\n0.255562 0.744634 0.095085 O\n0.744558 0.744593 0.905586 O\n0.255442 0.255407 0.094414 O\n0.549140 0.447176 0.614212 O\n0.450860 0.552824 0.385788 O\n0.255580 0.744226 0.905443 O\n0.744420 0.255774 0.094557 O\n0.057216 0.066604 0.613066 O\n0.942784 0.933396 0.386934 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 7.138213488991523,
"density_atomic": 0.06804636213140851,
"volume": 470.2676086960069,
"volume_molar": 8.850055420112355,
"formula_full": "Sr4 Ca1 Ho1 Cu6 Pb4 O16",
"formula_reduced": "Sr4CaHoCu6(PbO4)4",
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"energy": -195.91355102,
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"spacegroup": 2
},
{
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{
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{
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"formula_full": "Na1 Eu1 Hf1 Zr1 O6",
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}