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{
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{
"id": "mp-1217920",
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{
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},
{
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"created_at": "2022-09-04T14:45:37.492105Z",
"structure_string": "Pr8 Si12 Pd4\n1.0\n-4.144448 -7.178395 0.000000\n-4.144448 7.178395 0.000000\n0.000000 0.000000 -8.606350\nPr Si Pd\n8 12 4\ndirect\n0.497864 0.502136 0.750000 Pr\n0.502136 0.497864 0.250000 Pr\n0.004272 0.502136 0.750000 Pr\n0.995728 0.497864 0.250000 Pr\n0.497864 0.995728 0.750000 Pr\n0.502136 0.004272 0.250000 Pr\n0.000000 0.000000 0.750000 Pr\n0.000000 0.000000 0.250000 Pr\n0.834310 0.165690 0.002596 Si\n0.165690 0.834310 0.997404 Si\n0.331380 0.165690 0.002596 Si\n0.165690 0.834310 0.502596 Si\n0.668620 0.834310 0.997404 Si\n0.834310 0.165690 0.497404 Si\n0.834310 0.668620 0.002596 Si\n0.668620 0.834310 0.502596 Si\n0.165690 0.331380 0.997404 Si\n0.331380 0.165690 0.497404 Si\n0.165690 0.331380 0.502596 Si\n0.834310 0.668620 0.497404 Si\n0.666667 0.333333 0.992131 Pd\n0.333333 0.666667 0.007869 Pd\n0.333333 0.666667 0.492131 Pd\n0.666667 0.333333 0.507869 Pd\n",
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"formula_full": "Pr8 Si12 Pd4",
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},
{
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"created_at": "2022-09-04T14:45:37.690266Z",
"structure_string": "Er6 H18\n1.0\n3.122219 -5.407843 0.000000\n3.122219 5.407843 0.000000\n0.000000 0.000000 6.539219\nEr H\n6 18\ndirect\n0.662566 0.000000 0.750000 Er\n0.337434 0.337434 0.750000 Er\n0.000000 0.662566 0.750000 Er\n0.662566 0.662566 0.250000 Er\n0.000000 0.337434 0.250000 Er\n0.337434 0.000000 0.250000 Er\n0.321641 0.970576 0.908108 H\n0.648935 0.678359 0.908108 H\n0.029424 0.351065 0.908108 H\n0.321641 0.351065 0.408108 H\n0.029424 0.678359 0.408108 H\n0.648935 0.970576 0.408108 H\n0.678359 0.029424 0.091892 H\n0.351065 0.321641 0.091892 H\n0.970576 0.648935 0.091892 H\n0.678359 0.648935 0.591892 H\n0.970576 0.321641 0.591892 H\n0.351065 0.029424 0.591892 H\n0.666667 0.333333 0.814916 H\n0.666667 0.333333 0.314916 H\n0.333333 0.666667 0.185084 H\n0.333333 0.666667 0.685084 H\n0.000000 0.000000 0.750000 H\n0.000000 0.000000 0.250000 H\n",
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"updated_at": "2021-11-28T01:37:13.562000Z",
"spacegroup": 165
},
{
"id": "mp-862727",
"created_at": "2022-09-04T14:45:54.044473Z",
"structure_string": "Pm2 Zn1 Pb1\n1.0\n0.000000 3.803127 3.803127\n3.803127 0.000000 3.803127\n3.803127 3.803127 0.000000\nPm Zn Pb\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Pm\n0.250000 0.250000 0.250000 Pm\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Pb\n",
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{
"id": "mp-1197791",
"created_at": "2022-09-04T14:45:36.643130Z",
"structure_string": "La4 Tl4 S8 O40\n1.0\n-7.340194 0.000000 0.245565\n-0.041089 0.000000 -11.287458\n0.000000 -11.903185 0.000000\nLa Tl S O\n4 4 8 40\ndirect\n0.250309 0.836758 0.081597 La\n0.750309 0.336758 0.418403 La\n0.749691 0.163242 0.918403 La\n0.249691 0.663242 0.581597 La\n0.750618 0.822215 0.370520 Tl\n0.250618 0.322215 0.129480 Tl\n0.249382 0.177785 0.629480 Tl\n0.749382 0.677785 0.870520 Tl\n0.753507 0.928563 0.059122 S\n0.253507 0.428563 0.440878 S\n0.246493 0.071437 0.940878 S\n0.746493 0.571437 0.559122 S\n0.248285 0.881144 0.407977 S\n0.748285 0.381144 0.092023 S\n0.751715 0.118856 0.592023 S\n0.251715 0.618856 0.907977 S\n0.914495 0.863430 0.097784 O\n0.414495 0.363430 0.402216 O\n0.085505 0.136570 0.902216 O\n0.585505 0.636570 0.597784 O\n0.586641 0.872416 0.109079 O\n0.086641 0.372416 0.390921 O\n0.413359 0.127584 0.890921 O\n0.913359 0.627584 0.609079 O\n0.771227 0.055964 0.093898 O\n0.271227 0.555964 0.406102 O\n0.228773 0.944036 0.906102 O\n0.728773 0.444036 0.593898 O\n0.741089 0.931045 0.933268 O\n0.241089 0.431045 0.566732 O\n0.258911 0.068955 0.066732 O\n0.758911 0.568955 0.433268 O\n0.247622 0.857590 0.283533 O\n0.747622 0.357590 0.216467 O\n0.752378 0.142410 0.716467 O\n0.252378 0.642410 0.783533 O\n0.410227 0.822048 0.460173 O\n0.910227 0.322048 0.039827 O\n0.589773 0.177952 0.539827 O\n0.089773 0.677952 0.960173 O\n0.244525 0.007182 0.430586 O\n0.744525 0.507182 0.069414 O\n0.755475 0.992818 0.569414 O\n0.255475 0.492818 0.930586 O\n0.089018 0.812827 0.461234 O\n0.589018 0.312827 0.038766 O\n0.910982 0.187173 0.538766 O\n0.410982 0.687173 0.961234 O\n0.080734 0.612203 0.208233 O\n0.580734 0.112203 0.291767 O\n0.919266 0.387797 0.791767 O\n0.419266 0.887797 0.708233 O\n0.240867 0.594293 0.183007 O\n0.740867 0.094293 0.316993 O\n0.759133 0.405707 0.816993 O\n0.259133 0.905707 0.683007 O\n",
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{
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"structure_string": "Ti6 Fe18 O32\n1.0\n4.981412 0.016838 3.426021\n1.086908 7.849673 9.119117\n0.030675 0.013263 15.943534\nTi Fe O\n6 18 32\ndirect\n0.000000 0.625000 0.250000 Ti\n0.513603 0.366928 0.249089 Ti\n0.016090 0.370093 0.747308 Ti\n0.486397 0.883072 0.250911 Ti\n0.983910 0.879907 0.752692 Ti\n0.500000 0.625000 0.750000 Ti\n0.121884 0.027286 0.064562 Fe\n0.000000 0.125000 0.250000 Fe\n0.121189 0.529103 0.064251 Fe\n0.500000 0.125000 0.250000 Fe\n0.122320 0.277910 0.561748 Fe\n0.507714 0.000310 0.497307 Fe\n0.500000 0.625000 0.250000 Fe\n0.500000 0.125000 0.750000 Fe\n0.498981 0.496866 0.502527 Fe\n0.119229 0.779015 0.567275 Fe\n0.878116 0.222714 0.435438 Fe\n0.502261 0.372319 0.748852 Fe\n0.492286 0.249690 0.002693 Fe\n0.878811 0.720897 0.435749 Fe\n0.497739 0.877681 0.751148 Fe\n0.501019 0.753134 0.997473 Fe\n0.880771 0.470985 0.932725 Fe\n0.877680 0.972090 0.938252 Fe\n0.271166 0.050114 0.130813 O\n0.254311 0.299063 0.129978 O\n0.727773 0.051652 0.133709 O\n0.272227 0.198347 0.366291 O\n0.247226 0.558913 0.136580 O\n0.248539 0.446309 0.361174 O\n0.240426 0.795265 0.133901 O\n0.243872 0.043158 0.633343 O\n0.733904 0.317398 0.130391 O\n0.728834 0.199885 0.369187 O\n0.721366 0.555417 0.133201 O\n0.278634 0.694583 0.366799 O\n0.233295 0.318861 0.629465 O\n0.266096 0.932602 0.369609 O\n0.759574 0.454735 0.366099 O\n0.232312 0.201787 0.867525 O\n0.236728 0.548088 0.633898 O\n0.751461 0.803691 0.138826 O\n0.767688 0.048214 0.632475 O\n0.752774 0.691087 0.363420 O\n0.729030 0.312390 0.628307 O\n0.276779 0.446540 0.864976 O\n0.254671 0.805563 0.637714 O\n0.745689 0.950937 0.370022 O\n0.254207 0.691910 0.862804 O\n0.756128 0.206842 0.866657 O\n0.745793 0.558090 0.637196 O\n0.745329 0.444436 0.862286 O\n0.723221 0.803459 0.635024 O\n0.270970 0.937611 0.871693 O\n0.763272 0.701912 0.866102 O\n0.766705 0.931140 0.870535 O\n",
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{
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{
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"structure_string": "Pu10 Os6\n1.0\n-5.481940 5.481940 2.770745\n5.481940 -5.481940 2.770745\n5.481940 5.481940 -2.770745\nPu Os\n10 6\ndirect\n0.750000 0.250000 0.500000 Pu\n0.250000 0.750000 0.500000 Pu\n0.219436 0.912966 0.132402 Pu\n0.087034 0.219436 0.306469 Pu\n0.912966 0.780564 0.693531 Pu\n0.780564 0.087034 0.867598 Pu\n0.412966 0.719436 0.132402 Pu\n0.587034 0.280564 0.867598 Pu\n0.719436 0.587034 0.306469 Pu\n0.280564 0.412966 0.693531 Pu\n0.250000 0.250000 0.000000 Os\n0.750000 0.750000 0.000000 Os\n0.650464 0.849536 0.500000 Os\n0.150464 0.650464 0.800929 Os\n0.849536 0.349536 0.199071 Os\n0.349536 0.150464 0.500000 Os\n",
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{
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"structure_string": "Tb4 Cr4 O12\n1.0\n5.326394 0.000000 0.000000\n0.000000 5.606895 0.000000\n0.000000 0.000000 7.682880\nTb Cr O\n4 4 12\ndirect\n0.519430 0.565683 0.250000 Tb\n0.980570 0.065683 0.250000 Tb\n0.480570 0.434317 0.750000 Tb\n0.019430 0.934317 0.750000 Tb\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.388821 0.960059 0.250000 O\n0.111179 0.460059 0.250000 O\n0.611179 0.039941 0.750000 O\n0.888821 0.539941 0.750000 O\n0.804918 0.801369 0.057452 O\n0.695082 0.301369 0.442548 O\n0.195082 0.198631 0.557452 O\n0.304918 0.698631 0.942548 O\n0.195082 0.198631 0.942548 O\n0.304918 0.698631 0.557452 O\n0.804918 0.801369 0.442548 O\n0.695082 0.301369 0.057452 O\n",
"nsites": 20,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-O-Tb",
"density": 7.495391784592451,
"density_atomic": 0.08716662561872415,
"volume": 229.44561474115187,
"volume_molar": 6.908768943679737,
"formula_full": "Tb4 Cr4 O12",
"formula_reduced": "TbCrO3",
"formula_anonymous": "ABC3",
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"energy_uncorrected": -164.59214167,
"band_gap": 2.4854000000000003,
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"updated_at": "2021-11-28T01:37:11.184000Z",
"spacegroup": 62
},
{
"id": "mp-1207617",
"created_at": "2022-09-04T14:45:36.662286Z",
"structure_string": "Yb4 Ga18 Ir6\n1.0\n3.788084 -6.517892 0.000000\n3.788084 6.517892 0.000000\n0.000000 0.000000 9.661365\nYb Ga Ir\n4 18 6\ndirect\n0.997039 0.668486 0.250000 Yb\n0.002961 0.331514 0.750000 Yb\n0.668486 0.997039 0.250000 Yb\n0.331514 0.002961 0.750000 Yb\n0.125297 0.125297 0.250000 Ga\n0.874703 0.874703 0.750000 Ga\n0.001160 0.334377 0.074144 Ga\n0.998840 0.665623 0.925856 Ga\n0.998840 0.665623 0.574144 Ga\n0.334377 0.001160 0.425856 Ga\n0.001160 0.334377 0.425856 Ga\n0.665623 0.998840 0.574144 Ga\n0.665623 0.998840 0.925856 Ga\n0.334377 0.001160 0.074144 Ga\n0.334150 0.334150 0.559368 Ga\n0.665850 0.665850 0.440632 Ga\n0.665850 0.665850 0.059368 Ga\n0.334150 0.334150 0.940632 Ga\n0.335734 0.546145 0.250000 Ga\n0.664266 0.453855 0.750000 Ga\n0.546145 0.335734 0.250000 Ga\n0.453855 0.664266 0.750000 Ga\n0.672038 0.327962 0.000000 Ir\n0.327962 0.672038 0.000000 Ir\n0.327962 0.672038 0.500000 Ir\n0.672038 0.327962 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n",
"nsites": 28,
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"elements": [
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"Ga",
"Ir"
],
"chemical_system": "Ga-Ir-Yb",
"density": 10.79151018855849,
"density_atomic": 0.05868982101284097,
"volume": 477.08443332743803,
"volume_molar": 10.260962899652384,
"formula_full": "Yb4 Ga18 Ir6",
"formula_reduced": "Yb2(Ga3Ir)3",
"formula_anonymous": "A2B3C9",
"energy": -131.17467803,
"energy_per_atom": -4.684809929642857,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -131.17467803,
"band_gap": 0.0,
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"total_magnetization": 0.0017056,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.026000Z",
"spacegroup": 63
},
{
"id": "mp-1250508",
"created_at": "2022-09-04T14:45:36.700030Z",
"structure_string": "Rb4 Al12 Cd4 Si12 O48\n1.0\n12.378628 0.074888 -0.010660\n0.074558 12.392970 0.012929\n-0.009527 0.013704 12.262094\nRb Al Cd Si O\n4 12 4 12 48\ndirect\n0.012074 0.533809 0.531841 Rb\n0.483756 0.523816 0.030535 Rb\n0.471859 0.041271 0.471910 Rb\n0.469769 0.747830 0.752842 Rb\n0.001640 0.189081 0.623601 Al\n0.368093 0.808492 0.001054 Al\n0.617813 0.016318 0.192936 Al\n0.616135 0.193063 0.983667 Al\n0.625735 0.989608 0.807095 Al\n0.621994 0.810774 0.013623 Al\n0.833591 0.001227 0.361553 Al\n0.838155 0.000413 0.635869 Al\n0.825806 0.370380 0.993309 Al\n0.835523 0.637509 0.008630 Al\n0.006348 0.632367 0.822754 Al\n0.001626 0.808323 0.373554 Al\n0.796374 0.179562 0.189364 Cd\n0.797526 0.200094 0.815426 Cd\n0.794387 0.803434 0.185801 Cd\n0.814072 0.830018 0.813740 Cd\n0.011500 0.185196 0.363719 Si\n0.998768 0.365387 0.179238 Si\n0.007609 0.378067 0.804172 Si\n0.021184 0.814587 0.633470 Si\n0.185057 0.999786 0.370644 Si\n0.190481 0.998659 0.618332 Si\n0.182006 0.369571 0.991801 Si\n0.191727 0.611127 0.017693 Si\n0.368323 0.002949 0.182604 Si\n0.360985 0.176498 0.993957 Si\n0.365011 0.991236 0.812899 Si\n0.015934 0.618466 0.197687 Si\n0.022890 0.293288 0.286858 O\n0.018791 0.310518 0.692820 O\n0.018677 0.679477 0.313871 O\n0.986488 0.776469 0.512076 O\n0.980751 0.502407 0.772701 O\n0.036496 0.706953 0.706564 O\n0.123970 0.116760 0.354609 O\n0.095364 0.352131 0.090809 O\n0.108436 0.097171 0.637068 O\n0.133677 0.620831 0.138132 O\n0.119986 0.368972 0.875450 O\n0.106277 0.899579 0.356423 O\n0.105748 0.627827 0.921611 O\n0.135196 0.880508 0.633125 O\n0.243435 0.001318 0.493410 O\n0.243972 0.484979 0.010755 O\n0.285771 0.997755 0.286409 O\n0.272194 0.274796 0.992099 O\n0.295366 0.002958 0.699225 O\n0.293964 0.689236 0.011494 O\n0.337751 0.107682 0.105010 O\n0.344980 0.099876 0.886292 O\n0.364170 0.893413 0.113448 O\n0.335737 0.881392 0.878736 O\n0.485158 0.024976 0.240791 O\n0.479806 0.230721 0.991219 O\n0.489779 0.979846 0.767863 O\n0.498880 0.752333 0.982603 O\n0.653610 0.126036 0.105582 O\n0.650563 0.115722 0.866359 O\n0.642640 0.891943 0.130479 O\n0.663226 0.879128 0.893251 O\n0.711574 0.036805 0.297840 O\n0.717980 0.965044 0.701915 O\n0.710193 0.296300 0.967390 O\n0.721457 0.713092 0.046584 O\n0.806518 0.504541 0.002113 O\n0.835454 0.001588 0.498579 O\n0.914140 0.112668 0.307581 O\n0.884016 0.128450 0.683317 O\n0.885253 0.320780 0.121996 O\n0.909717 0.326408 0.881324 O\n0.921621 0.673442 0.120862 O\n0.887403 0.689117 0.883542 O\n0.883290 0.872446 0.314676 O\n0.926228 0.893497 0.688707 O\n0.983920 0.223903 0.485372 O\n0.985023 0.489995 0.219736 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
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"Al",
"Cd",
"Si",
"O"
],
"chemical_system": "Al-Cd-O-Rb-Si",
"density": 1.9600313898032422,
"density_atomic": 0.04252986893971422,
"volume": 1881.0309552893148,
"volume_molar": 14.1597914833369,
"formula_full": "Rb4 Al12 Cd4 Si12 O48",
"formula_reduced": "RbAl3Cd(SiO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -598.28111634,
"energy_per_atom": -7.47851395425,
"energy_above_hull": null,
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"formation_energy": null,
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"band_gap": 2.795,
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"updated_at": "2021-11-28T01:37:07.565000Z",
"spacegroup": 1
}
]
}