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{
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{
"id": "mp-1206881",
"created_at": "2022-09-04T14:45:42.217469Z",
"structure_string": "Li2 Ta2 S4\n1.0\n1.680597 -2.910880 0.000000\n1.680597 2.910880 0.000000\n0.000000 0.000000 12.946871\nLi Ta S\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.250000 Ta\n0.000000 0.000000 0.750000 Ta\n0.333333 0.666667 0.127947 S\n0.666667 0.333333 0.872053 S\n0.666667 0.333333 0.627947 S\n0.333333 0.666667 0.372053 S\n",
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{
"id": "mp-680578",
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"structure_string": "Sm8 Si6 Pd8\n1.0\n2.803124 10.660314 0.000000\n-2.803124 10.660314 0.000000\n0.000000 2.567879 7.499928\nSm Si Pd\n8 6 8\ndirect\n0.205321 0.454512 0.396949 Sm\n0.454512 0.205321 0.896949 Sm\n0.545488 0.794679 0.103051 Sm\n0.798292 0.065875 0.171096 Sm\n0.065875 0.798292 0.671096 Sm\n0.201708 0.934125 0.828904 Sm\n0.934125 0.201708 0.328904 Sm\n0.794679 0.545488 0.603051 Sm\n0.948898 0.708084 0.050875 Si\n0.051102 0.291916 0.949125 Si\n0.291916 0.051102 0.449125 Si\n0.651971 0.348029 0.750000 Si\n0.708084 0.948898 0.550875 Si\n0.348029 0.651971 0.250000 Si\n0.302221 0.564611 0.018731 Pd\n0.363079 0.084848 0.694745 Pd\n0.564611 0.302221 0.518731 Pd\n0.697779 0.435389 0.981269 Pd\n0.084848 0.363079 0.194745 Pd\n0.915152 0.636921 0.805255 Pd\n0.636921 0.915152 0.305255 Pd\n0.435389 0.697779 0.481269 Pd\n",
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"formula_full": "Sm8 Si6 Pd8",
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"updated_at": "2021-11-28T01:37:19.244000Z",
"spacegroup": 15
},
{
"id": "mp-679989",
"created_at": "2022-09-04T14:45:33.807416Z",
"structure_string": "Bi4 Mo24 Cl60\n1.0\n6.689055 6.520228 0.000000\n-6.689055 6.520228 0.000000\n0.000000 0.793634 26.482457\nBi Mo Cl\n4 24 60\ndirect\n0.668749 0.757475 0.391671 Bi\n0.757475 0.668749 0.891671 Bi\n0.331251 0.242525 0.608329 Bi\n0.242525 0.331251 0.108329 Bi\n0.671939 0.796773 0.063921 Mo\n0.182238 0.228350 0.301094 Mo\n0.441757 0.299572 0.850129 Mo\n0.823775 0.639121 0.125826 Mo\n0.914528 0.886479 0.612112 Mo\n0.977049 0.622172 0.637071 Mo\n0.817762 0.771650 0.698906 Mo\n0.377828 0.022951 0.862929 Mo\n0.639121 0.823775 0.625826 Mo\n0.328061 0.203227 0.936079 Mo\n0.886479 0.914528 0.112112 Mo\n0.228350 0.182238 0.801094 Mo\n0.558243 0.700428 0.149871 Mo\n0.796773 0.671939 0.563921 Mo\n0.022951 0.377828 0.362929 Mo\n0.299572 0.441757 0.350129 Mo\n0.700428 0.558243 0.649871 Mo\n0.622172 0.977049 0.137071 Mo\n0.203227 0.328061 0.436079 Mo\n0.085472 0.113521 0.387888 Mo\n0.360879 0.176225 0.374174 Mo\n0.771650 0.817762 0.198906 Mo\n0.176225 0.360879 0.874174 Mo\n0.113521 0.085472 0.887888 Mo\n0.925257 0.169918 0.317176 Cl\n0.898930 0.941908 0.919370 Cl\n0.424706 0.856644 0.091684 Cl\n0.213642 0.510868 0.649371 Cl\n0.056258 0.735553 0.554919 Cl\n0.761366 0.020204 0.671605 Cl\n0.510868 0.213642 0.149371 Cl\n0.538884 0.617394 0.579793 Cl\n0.877046 0.517724 0.717554 Cl\n0.827486 0.838129 0.787707 Cl\n0.161871 0.172514 0.712293 Cl\n0.596733 0.048913 0.376742 Cl\n0.979796 0.238634 0.828395 Cl\n0.452062 0.661098 0.325296 Cl\n0.786358 0.489132 0.350629 Cl\n0.076450 0.262387 0.955665 Cl\n0.143356 0.575294 0.408316 Cl\n0.403267 0.951087 0.623258 Cl\n0.122954 0.482276 0.282446 Cl\n0.534666 0.239190 0.544353 Cl\n0.382606 0.461116 0.920207 Cl\n0.048913 0.596733 0.876742 Cl\n0.264447 0.943742 0.945081 Cl\n0.489132 0.786358 0.850629 Cl\n0.215050 0.407883 0.525167 Cl\n0.238634 0.979796 0.328395 Cl\n0.856644 0.424706 0.591684 Cl\n0.575294 0.143356 0.908316 Cl\n0.442047 0.291341 0.292549 Cl\n0.482276 0.122954 0.782446 Cl\n0.557953 0.708659 0.707451 Cl\n0.735553 0.056258 0.054919 Cl\n0.262387 0.076450 0.455665 Cl\n0.169918 0.925257 0.817176 Cl\n0.661098 0.452062 0.825296 Cl\n0.784950 0.592117 0.474833 Cl\n0.547938 0.338902 0.674704 Cl\n0.407883 0.215050 0.025167 Cl\n0.074743 0.830082 0.682824 Cl\n0.838129 0.827486 0.287707 Cl\n0.461116 0.382606 0.420207 Cl\n0.708659 0.557953 0.207451 Cl\n0.465334 0.760810 0.455647 Cl\n0.058092 0.101070 0.580630 Cl\n0.172514 0.161871 0.212293 Cl\n0.338902 0.547938 0.174704 Cl\n0.592117 0.784950 0.974833 Cl\n0.943742 0.264447 0.445081 Cl\n0.941908 0.898930 0.419370 Cl\n0.101070 0.058092 0.080630 Cl\n0.239190 0.534666 0.044353 Cl\n0.020204 0.761366 0.171605 Cl\n0.951087 0.403267 0.123258 Cl\n0.830082 0.074743 0.182824 Cl\n0.617394 0.538884 0.079793 Cl\n0.291341 0.442047 0.792549 Cl\n0.760810 0.465334 0.955647 Cl\n0.737613 0.923550 0.544335 Cl\n0.517724 0.877046 0.217554 Cl\n0.923550 0.737613 0.044335 Cl\n",
"nsites": 88,
"nelements": 3,
"elements": [
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"Mo",
"Cl"
],
"chemical_system": "Bi-Cl-Mo",
"density": 3.78517725883465,
"density_atomic": 0.038094901181410824,
"volume": 2310.020429792882,
"volume_molar": 15.808259303055037,
"formula_full": "Bi4 Mo24 Cl60",
"formula_reduced": "Bi(Mo2Cl5)3",
"formula_anonymous": "AB6C15",
"energy": -506.0465237300001,
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"updated_at": "2021-11-28T01:37:05.576000Z",
"spacegroup": 15
},
{
"id": "mp-1229189",
"created_at": "2022-09-04T14:45:42.261309Z",
"structure_string": "Bi14 Pb4 Cl8 O21\n1.0\n1.999182 15.092571 0.000000\n-1.999182 15.092571 0.000000\n0.000000 11.298850 15.933104\nBi Pb Cl O\n14 4 8 21\ndirect\n0.510819 0.510819 0.238763 Bi\n0.500153 0.500153 0.746116 Bi\n0.591320 0.591320 0.343747 Bi\n0.411143 0.411143 0.651154 Bi\n0.435146 0.435146 0.123769 Bi\n0.562846 0.562846 0.881379 Bi\n0.728858 0.728858 0.096532 Bi\n0.273013 0.273013 0.903623 Bi\n0.646747 0.646747 0.990844 Bi\n0.355370 0.355370 0.009535 Bi\n0.885554 0.885554 0.329918 Bi\n0.118519 0.118519 0.643228 Bi\n0.810773 0.810773 0.203675 Bi\n0.188785 0.188785 0.799802 Bi\n0.960684 0.960684 0.447057 Pb\n0.043061 0.043061 0.550985 Pb\n0.676491 0.676491 0.436395 Pb\n0.325986 0.325986 0.550183 Pb\n0.212681 0.212681 0.231831 Cl\n0.789590 0.789590 0.771253 Cl\n0.041072 0.041072 0.058543 Cl\n0.948593 0.948593 0.965545 Cl\n0.130297 0.130297 0.138746 Cl\n0.865088 0.865088 0.870538 Cl\n0.295636 0.295636 0.326721 Cl\n0.716507 0.716507 0.663353 Cl\n0.597619 0.597619 0.446759 O\n0.399414 0.399414 0.546586 O\n0.892608 0.892608 0.179967 O\n0.106662 0.106662 0.835373 O\n0.811939 0.811939 0.076225 O\n0.188281 0.188281 0.928293 O\n0.351579 0.351579 0.129819 O\n0.652670 0.652670 0.872022 O\n0.514163 0.514163 0.344405 O\n0.484678 0.484678 0.645785 O\n0.431828 0.431828 0.237066 O\n0.564942 0.564942 0.775958 O\n0.053315 0.053315 0.398947 O\n0.945957 0.945957 0.589007 O\n0.969562 0.969562 0.289015 O\n0.030719 0.030719 0.701965 O\n0.729892 0.729892 0.975347 O\n0.270031 0.270031 0.027709 O\n0.590590 0.590590 0.623678 O\n0.373791 0.373791 0.410112 O\n0.159028 0.159028 0.506728 O\n",
"nsites": 47,
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"elements": [
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"volume": 961.492602102022,
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"formula_full": "Bi14 Pb4 Cl8 O21",
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"energy": -262.88508584,
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{
"id": "mp-3274",
"created_at": "2022-09-04T14:45:39.372248Z",
"structure_string": "Ni2 Ge2 Pd2\n1.0\n3.635228 0.000000 0.000000\n0.000000 3.635228 0.000000\n0.000000 0.000000 6.308372\nNi Ge Pd\n2 2 2\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.245217 Ge\n0.000000 0.500000 0.754783 Ge\n0.500000 0.000000 0.639414 Pd\n0.000000 0.500000 0.360586 Pd\n",
"nsites": 6,
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"density": 9.471640903120424,
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"formula_full": "Ni2 Ge2 Pd2",
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{
"id": "mp-18050",
"created_at": "2022-09-04T14:45:42.668769Z",
"structure_string": "Li12 Mo6 O24\n1.0\n5.321931 -7.304235 0.000000\n5.321931 7.304235 0.000000\n-4.702971 0.000000 7.717309\nLi Mo O\n12 6 24\ndirect\n0.628711 0.223929 0.393442 Li\n0.933024 0.702565 0.107599 Li\n0.066976 0.297435 0.892401 Li\n0.393442 0.628711 0.223929 Li\n0.107599 0.933024 0.702565 Li\n0.702565 0.107599 0.933024 Li\n0.606558 0.371289 0.776071 Li\n0.223929 0.393442 0.628711 Li\n0.297435 0.892401 0.066976 Li\n0.776071 0.606558 0.371289 Li\n0.892401 0.066976 0.297435 Li\n0.371289 0.776071 0.606558 Li\n0.964085 0.555300 0.732319 Mo\n0.035915 0.444700 0.267681 Mo\n0.555300 0.732319 0.964085 Mo\n0.267681 0.035915 0.444700 Mo\n0.732319 0.964085 0.555300 Mo\n0.444700 0.267681 0.035915 Mo\n0.810443 0.471814 0.510109 O\n0.816977 0.116479 0.777701 O\n0.510109 0.810443 0.471814 O\n0.459978 0.138574 0.151648 O\n0.848352 0.540022 0.861426 O\n0.861426 0.848352 0.540022 O\n0.222299 0.183023 0.883521 O\n0.489891 0.189557 0.528186 O\n0.777701 0.816977 0.116479 O\n0.250690 0.921190 0.574017 O\n0.883521 0.222299 0.183023 O\n0.116479 0.777701 0.816977 O\n0.471814 0.510109 0.810443 O\n0.189557 0.528186 0.489891 O\n0.138574 0.151648 0.459978 O\n0.183023 0.883521 0.222299 O\n0.921190 0.574017 0.250690 O\n0.528186 0.489891 0.189557 O\n0.540022 0.861426 0.848352 O\n0.749310 0.078810 0.425983 O\n0.151648 0.459978 0.138574 O\n0.425983 0.749310 0.078810 O\n0.574017 0.250690 0.921190 O\n0.078810 0.425983 0.749310 O\n",
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"formula_full": "Li12 Mo6 O24",
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{
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"structure_string": "Hf2 Pt2\n1.0\n1.691138 -5.186993 0.000000\n1.691138 5.186993 0.000000\n0.000000 0.000000 4.315724\nHf Pt\n2 2\ndirect\n0.857347 0.142653 0.750000 Hf\n0.142653 0.857347 0.250000 Hf\n0.592783 0.407217 0.750000 Pt\n0.407217 0.592783 0.250000 Pt\n",
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"formula_full": "Hf2 Pt2",
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{
"id": "mp-1113923",
"created_at": "2022-09-04T14:45:39.547041Z",
"structure_string": "Rb3 Sb1 F6\n1.0\n0.000000 4.874115 4.874115\n4.874115 0.000000 4.874115\n4.874115 4.874115 0.000000\nRb Sb F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sb\n0.774004 0.225996 0.225996 F\n0.225996 0.225996 0.774004 F\n0.225996 0.774004 0.774004 F\n0.225996 0.774004 0.225996 F\n0.774004 0.225996 0.774004 F\n0.774004 0.774004 0.225996 F\n",
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{
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