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"results": [
{
"id": "mp-686109",
"created_at": "2022-09-04T14:39:42.178936Z",
"structure_string": "Cu69 Sb24 S78\n1.0\n8.476234 0.004389 -3.006104\n-4.230976 7.347652 -2.996654\n-0.111651 -0.124022 53.793980\nCu Sb S\n69 24 78\ndirect\n0.999911 0.781047 0.963506 Cu\n0.219039 0.000051 0.869854 Cu\n0.250026 0.749981 0.916655 Cu\n0.249986 0.500015 0.958326 Cu\n0.219066 0.219093 0.833356 Cu\n0.218966 -0.000016 0.703159 Cu\n0.500006 0.750108 0.875017 Cu\n0.250057 0.749965 0.749992 Cu\n0.500080 0.250044 0.958334 Cu\n0.250125 0.500149 0.791673 Cu\n0.219036 0.218995 0.666677 Cu\n0.999098 0.778723 0.463472 Cu\n0.218686 0.999831 0.536441 Cu\n0.749975 0.249940 0.916653 Cu\n0.499961 0.749977 0.708329 Cu\n0.250077 0.750100 0.583320 Cu\n0.750095 0.500025 0.875015 Cu\n0.250094 0.500107 0.625002 Cu\n0.500065 0.250050 0.791666 Cu\n0.781097 0.781110 0.833338 Cu\n0.781096 0.000002 0.796844 Cu\n0.781019 0.000007 0.963526 Cu\n0.218856 0.999882 0.369818 Cu\n0.000018 0.781140 0.796848 Cu\n0.999151 0.778813 0.296820 Cu\n0.218899 0.218056 0.499644 Cu\n0.750001 0.250013 0.749999 Cu\n0.500135 0.750033 0.541369 Cu\n0.249693 0.748126 0.416634 Cu\n0.499982 0.250003 0.624997 Cu\n0.750030 0.500082 0.708336 Cu\n0.000066 0.219039 0.869853 Cu\n0.781035 0.781073 0.666660 Cu\n0.999982 0.781037 0.630175 Cu\n0.219009 0.218142 0.332989 Cu\n0.218790 0.999810 0.203135 Cu\n0.999013 0.778897 0.130127 Cu\n0.750048 0.249898 0.583302 Cu\n0.500297 0.750021 0.374732 Cu\n0.749763 0.499773 0.541618 Cu\n0.249682 0.748089 0.249957 Cu\n0.498439 0.249945 0.458374 Cu\n0.781036 0.000039 0.630159 Cu\n-0.000028 0.218934 0.703162 Cu\n0.779722 0.781782 0.500133 Cu\n0.218895 0.218047 0.166291 Cu\n0.219151 0.000253 0.036550 Cu\n0.500166 0.749961 0.208042 Cu\n0.751579 0.251775 0.416914 Cu\n0.498420 0.250084 0.291704 Cu\n0.249685 0.748047 0.083339 Cu\n0.749962 0.499912 0.375002 Cu\n0.780952 0.999848 0.463487 Cu\n0.779770 0.781804 0.333473 Cu\n0.781054 0.999980 0.296846 Cu\n0.000058 0.218949 0.536464 Cu\n0.219137 0.219050 0.000003 Cu\n0.500066 0.749946 0.041702 Cu\n0.751560 0.251847 0.250259 Cu\n0.749953 0.499892 0.208319 Cu\n0.498285 0.250005 0.125049 Cu\n0.002087 0.221164 0.370061 Cu\n0.781045 0.999791 0.130158 Cu\n0.779701 0.781851 0.166805 Cu\n0.751783 0.252198 0.083686 Cu\n0.750353 0.500223 0.041735 Cu\n0.002031 0.221083 0.203375 Cu\n0.781191 0.781228 0.000023 Cu\n0.002108 0.221066 0.036756 Cu\n0.999856 0.999871 0.743300 Sb\n0.999842 0.999860 0.909913 Sb\n0.459629 0.999899 0.833324 Sb\n0.540401 0.540372 0.923415 Sb\n0.999873 0.459833 0.666673 Sb\n0.459886 0.999897 0.666670 Sb\n0.999677 0.999859 0.576562 Sb\n0.540162 0.540144 0.756706 Sb\n0.999821 0.460204 0.499148 Sb\n0.459995 0.994537 0.499987 Sb\n0.005044 0.005105 0.244114 Sb\n0.999963 0.459709 0.833332 Sb\n0.005046 0.005055 0.410803 Sb\n0.000003 0.459798 0.332502 Sb\n0.540188 0.540200 0.590024 Sb\n0.459701 0.994712 0.333315 Sb\n0.005116 0.005147 0.077488 Sb\n0.000006 0.459738 0.165832 Sb\n0.534870 0.539980 0.423370 Sb\n0.459651 0.994670 0.166670 Sb\n0.000070 0.459207 0.000027 Sb\n0.535056 0.540168 0.256743 Sb\n0.535194 0.540348 0.090089 Sb\n0.459361 0.000085 0.000009 Sb\n0.000171 0.749659 0.920144 S\n0.000159 0.520882 0.958263 S\n0.250584 0.250471 0.961901 S\n0.000139 0.521167 0.791664 S\n0.000180 0.750028 0.753535 S\n0.250437 0.771236 0.875056 S\n0.228719 0.479339 0.913209 S\n0.479269 0.228792 0.913207 S\n0.250238 0.250295 0.795235 S\n0.479038 0.479057 0.871421 S\n0.000054 0.521132 0.625004 S\n0.250293 0.771317 0.708395 S\n0.228841 0.479231 0.746532 S\n0.521036 0.000051 0.791649 S\n0.520892 0.749603 0.833341 S\n0.520796 0.000079 0.958255 S\n0.999913 0.000176 0.500071 S\n0.478945 0.478938 0.704803 S\n0.479101 0.228830 0.746516 S\n0.250162 0.250202 0.628591 S\n0.250406 0.771491 0.541814 S\n0.228812 0.479050 0.579833 S\n0.749591 0.000073 0.920132 S\n0.749619 0.520905 0.833331 S\n0.521078 0.749838 0.666683 S\n0.771327 0.250528 0.875082 S\n0.999897 0.999854 0.833333 S\n0.479088 0.228925 0.579831 S\n0.478837 0.479060 0.538168 S\n0.248521 0.248024 0.461579 S\n0.999214 0.748209 0.253337 S\n0.999542 0.520907 0.291912 S\n0.250642 0.771847 0.375117 S\n0.749995 0.000086 0.753535 S\n0.230739 0.479112 0.413100 S\n0.749910 0.521140 0.666677 S\n0.521310 0.000293 0.458243 S\n0.771379 0.250242 0.708370 S\n0.521208 0.000077 0.625011 S\n0.521420 0.752119 0.500039 S\n0.999913 -0.000065 0.666676 S\n0.248663 0.248142 0.294920 S\n0.479117 0.228356 0.413109 S\n0.000153 0.750151 0.586885 S\n0.479952 0.479132 0.371348 S\n0.999274 0.747447 0.086605 S\n0.999317 0.520587 0.125147 S\n0.250756 0.771865 0.208482 S\n0.750082 0.000265 0.586960 S\n0.230601 0.479267 0.246467 S\n0.749133 0.520878 0.500094 S\n0.772045 0.251797 0.541775 S\n0.521449 0.752039 0.333411 S\n0.479800 0.478978 0.204622 S\n0.999196 0.748427 0.420018 S\n0.249200 0.248363 0.128255 S\n0.999336 0.520752 0.458571 S\n0.479162 0.228232 0.246484 S\n0.250469 0.771462 0.041687 S\n0.749224 0.999848 0.420146 S\n0.230607 0.479425 0.079777 S\n0.749114 0.520995 0.333465 S\n0.521176 0.000318 0.291579 S\n0.771811 0.251814 0.375140 S\n0.521265 0.751714 0.166721 S\n0.999973 -0.000004 0.333346 S\n0.999817 0.999550 0.999905 S\n0.479850 0.478927 0.037933 S\n0.479259 0.227992 0.079821 S\n0.749130 0.999759 0.253484 S\n0.748734 0.520836 0.166786 S\n0.520894 0.000293 0.124820 S\n0.520644 0.749435 0.000019 S\n0.771908 0.251974 0.208473 S\n0.999810 0.999785 0.166677 S\n0.748614 0.999611 0.086676 S\n0.749596 0.520793 0.000007 S\n0.770877 0.250262 0.041736 S\n",
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"nelements": 3,
"elements": [
"Cu",
"Sb",
"S"
],
"chemical_system": "Cu-S-Sb",
"density": 4.870204794395506,
"density_atomic": 0.051134555856270435,
"volume": 3344.118221749078,
"volume_molar": 11.777047163423298,
"formula_full": "Cu69 Sb24 S78",
"formula_reduced": "Cu23(Sb4S13)2",
"formula_anonymous": "A8B23C26",
"energy": -779.1071137800001,
"energy_per_atom": -4.556181951929825,
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"energy_uncorrected": -739.8731137799999,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.911284,
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"updated_at": "2021-11-28T01:34:34.657000Z",
"spacegroup": 1
},
{
"id": "mp-570149",
"created_at": "2022-09-04T14:42:43.679194Z",
"structure_string": "Ca56 Mn4 Bi44\n1.0\n-8.606016 8.606016 11.296533\n8.606016 -8.606016 11.296533\n8.606016 8.606016 -11.296533\nCa Mn Bi\n56 4 44\ndirect\n0.307690 0.645611 0.018690 Ca\n0.399869 0.003367 0.648561 Ca\n0.395611 0.876921 0.837921 Ca\n0.161538 0.378829 0.134645 Ca\n0.039000 0.557690 0.162079 Ca\n0.253367 0.149869 0.148561 Ca\n0.996633 0.645195 0.396502 Ca\n0.211000 0.873079 0.018690 Ca\n0.479050 0.875000 0.104051 Ca\n0.850131 0.998693 0.103498 Ca\n0.625000 0.520950 0.395950 Ca\n0.350131 0.246633 0.851439 Ca\n0.854389 0.192310 0.981310 Ca\n0.744184 0.878829 0.217291 Ca\n0.770949 0.375000 0.895949 Ca\n0.121171 0.338462 0.865355 Ca\n0.942310 0.461000 0.837921 Ca\n0.753367 0.604805 0.103498 Ca\n0.711000 0.692310 0.337921 Ca\n0.496633 0.100131 0.351439 Ca\n0.899869 0.251307 0.396502 Ca\n0.354805 0.751307 0.351439 Ca\n0.354389 0.373079 0.662079 Ca\n0.505816 0.223107 0.634645 Ca\n0.244184 0.026893 0.865355 Ca\n0.623079 0.104389 0.162079 Ca\n0.854805 0.503367 0.603498 Ca\n0.895195 0.746633 0.896502 Ca\n0.895611 0.057690 0.518690 Ca\n0.123079 0.961000 0.518690 Ca\n0.628829 0.911538 0.634645 Ca\n0.088462 0.723107 0.717291 Ca\n0.126921 0.145611 0.337921 Ca\n0.270950 0.375000 0.395949 Ca\n0.539000 0.376921 0.481310 Ca\n0.625000 0.020949 0.895949 Ca\n0.748693 0.145195 0.648561 Ca\n0.005816 0.371171 0.282709 Ca\n0.128829 0.494184 0.717291 Ca\n0.501307 0.649869 0.896502 Ca\n0.973107 0.838462 0.217291 Ca\n0.588462 0.871171 0.365355 Ca\n0.125000 0.229051 0.604051 Ca\n0.248693 0.600131 0.603498 Ca\n0.776893 0.411538 0.282709 Ca\n0.621171 0.755816 0.782709 Ca\n0.442310 0.604389 0.481310 Ca\n0.125000 0.729051 0.104051 Ca\n0.626921 0.289000 0.981310 Ca\n0.979051 0.875000 0.604051 Ca\n0.395195 0.498693 0.148561 Ca\n0.276893 0.994184 0.365355 Ca\n0.661538 0.526893 0.782709 Ca\n0.001307 0.104805 0.851439 Ca\n0.807690 0.789000 0.662079 Ca\n0.473107 0.255816 0.134645 Ca\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.297132 0.431482 0.854401 Bi\n0.362509 0.862509 0.225019 Bi\n0.797132 0.942731 0.865650 Bi\n0.172919 0.807269 0.354401 Bi\n0.958191 0.050624 0.353380 Bi\n0.181482 0.827081 0.634350 Bi\n0.112509 0.112509 0.725019 Bi\n0.791809 0.199376 0.146620 Bi\n0.354811 0.208191 0.407567 Bi\n0.250000 0.250000 0.000000 Bi\n0.800624 0.947243 0.592433 Bi\n0.452868 0.818518 0.645599 Bi\n0.057269 0.922919 0.854401 Bi\n0.862509 0.637491 0.500000 Bi\n0.552757 0.699376 0.407567 Bi\n0.681482 0.047132 0.354401 Bi\n0.068518 0.202868 0.145599 Bi\n0.137491 0.362509 0.500000 Bi\n0.192731 0.547132 0.365650 Bi\n0.387491 0.387491 0.274981 Bi\n0.500000 0.000000 0.500000 Bi\n0.077081 0.931482 0.134350 Bi\n0.568518 0.422919 0.865650 Bi\n0.449376 0.541809 0.646620 Bi\n0.672919 0.318518 0.365650 Bi\n0.458191 0.104811 0.907567 Bi\n0.395189 0.041809 0.092433 Bi\n0.895189 0.802757 0.353380 Bi\n0.697243 0.604811 0.646620 Bi\n0.692731 0.327081 0.645599 Bi\n0.750000 0.750000 0.000000 Bi\n0.197243 0.550624 0.092433 Bi\n0.952868 0.307269 0.634350 Bi\n0.854811 0.447243 0.146620 Bi\n0.887491 0.612509 0.000000 Bi\n0.300624 0.708191 0.853380 Bi\n0.000000 0.500000 0.500000 Bi\n0.291809 0.145189 0.592433 Bi\n0.637491 0.137491 0.774981 Bi\n0.557269 0.702868 0.134350 Bi\n0.577081 0.442731 0.145599 Bi\n0.052757 0.645189 0.853380 Bi\n0.949376 0.302757 0.907567 Bi\n0.612509 0.887491 0.000000 Bi\n",
"nsites": 104,
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"elements": [
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],
"chemical_system": "Bi-Ca-Mn",
"density": 5.785095556272853,
"density_atomic": 0.03107591137970682,
"volume": 3346.6436021539835,
"volume_molar": 19.37880658242762,
"formula_full": "Ca56 Mn4 Bi44",
"formula_reduced": "Ca14MnBi11",
"formula_anonymous": "AB11C14",
"energy": -404.13406065,
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"updated_at": "2021-11-28T01:35:59.573000Z",
"spacegroup": 142
},
{
"id": "mp-685901",
"created_at": "2022-09-04T14:40:11.257219Z",
"structure_string": "K20 Pt10 I45\n1.0\n39.955756 2.736255 0.000000\n5.433837 8.137912 0.000000\n0.000000 0.000000 10.792708\nK Pt I\n20 10 45\ndirect\n0.091802 0.053258 0.750000 K\n0.074244 0.566918 0.250000 K\n0.126111 0.431876 0.750000 K\n0.108719 0.945781 0.250000 K\n0.273889 0.062433 0.750000 K\n0.291281 0.489376 0.250000 K\n0.308198 0.512268 0.750000 K\n0.325756 0.938136 0.250000 K\n0.491380 0.054786 0.750000 K\n0.473236 0.571075 0.250000 K\n0.524989 0.436957 0.750000 K\n0.507657 0.948110 0.250000 K\n0.674782 0.070076 0.750000 K\n0.687613 0.521682 0.250000 K\n0.725218 0.443988 0.750000 K\n0.712387 0.959746 0.250000 K\n0.875011 0.061900 0.750000 K\n0.892343 0.486397 0.250000 K\n0.908620 0.511689 0.750000 K\n0.926764 0.937252 0.250000 K\n0.000095 0.000688 0.978681 Pt\n0.000095 0.000688 0.521319 Pt\n0.200000 -0.000876 0.021192 Pt\n0.200000 -0.000876 0.478808 Pt\n0.399905 0.001162 0.978681 Pt\n0.399905 0.001162 0.521319 Pt\n0.599690 -0.000324 0.018367 Pt\n0.599690 -0.000324 0.481633 Pt\n0.800310 0.998126 0.018367 Pt\n0.800310 0.998126 0.481633 Pt\n0.000267 0.031251 0.250000 I\n0.000028 0.273061 0.543292 I\n0.000099 0.726730 0.979676 I\n0.000099 0.726730 0.520324 I\n0.115506 0.212423 0.029752 I\n0.115506 0.212423 0.470248 I\n0.084499 0.787573 0.529171 I\n0.084499 0.787573 0.970829 I\n0.200000 0.272945 0.020735 I\n0.200000 0.272945 0.479265 I\n0.200000 0.726858 0.456285 I\n0.200000 0.726858 0.043715 I\n0.200000 0.968138 0.750000 I\n0.315501 0.210069 0.970829 I\n0.315501 0.210069 0.529171 I\n0.284494 0.789954 0.029752 I\n0.284494 0.789954 0.470248 I\n0.399733 0.032584 0.250000 I\n0.399972 0.273201 0.543292 I\n0.399972 0.273201 0.956708 I\n0.399901 0.727224 0.520324 I\n0.399901 0.727224 0.979676 I\n0.515284 0.215905 0.031297 I\n0.515284 0.215905 0.468703 I\n0.484399 0.787872 0.971010 I\n0.484399 0.787872 0.528990 I\n0.601074 0.270454 0.479340 I\n0.601074 0.270454 0.020660 I\n0.598484 0.729819 0.461074 I\n0.598484 0.729819 0.038926 I\n0.597871 0.978908 0.750000 I\n0.715482 0.207951 0.013710 I\n0.715482 0.207951 0.486290 I\n0.684518 0.785360 0.013710 I\n0.684518 0.785360 0.486290 I\n0.798926 0.275825 0.479340 I\n0.798926 0.275825 0.020660 I\n0.801516 0.722240 0.461074 I\n0.801516 0.722240 0.038926 I\n0.802129 0.968261 0.750000 I\n0.915601 0.209864 0.971010 I\n0.915601 0.209864 0.528990 I\n0.884716 0.792325 0.031297 I\n0.884716 0.792325 0.468703 I\n0.000028 0.273061 0.956708 I\n",
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"formula_full": "K20 Pt10 I45",
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"updated_at": "2021-11-28T01:34:55.176000Z",
"spacegroup": 38
},
{
"id": "mp-1214815",
"created_at": "2022-09-04T14:42:44.969368Z",
"structure_string": "Co2 N8 F24\n1.0\n0.000000 11.875759 11.875759\n11.875759 0.000000 11.875759\n11.875759 11.875759 0.000000\nCo N F\n2 8 24\ndirect\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.250000 Co\n0.374194 0.374194 0.374194 N\n0.374194 0.374194 0.877418 N\n0.374194 0.877418 0.374194 N\n0.875806 0.875806 0.372582 N\n0.875806 0.875806 0.875806 N\n0.877418 0.374194 0.374194 N\n0.875806 0.372582 0.875806 N\n0.372582 0.875806 0.875806 N\n0.923446 0.315462 0.315462 F\n0.315462 0.923446 0.445629 F\n0.315462 0.445629 0.923446 F\n0.315462 0.923446 0.315462 F\n0.326554 0.934538 0.804371 F\n0.326554 0.934538 0.934538 F\n0.445629 0.315462 0.315462 F\n0.445629 0.315462 0.923446 F\n0.934538 0.326554 0.934538 F\n0.934538 0.326554 0.804371 F\n0.923446 0.315462 0.445629 F\n0.934538 0.804371 0.934538 F\n0.934538 0.804371 0.326554 F\n0.315462 0.445629 0.315462 F\n0.804371 0.934538 0.326554 F\n0.804371 0.934538 0.934538 F\n0.315462 0.315462 0.923446 F\n0.445629 0.923446 0.315462 F\n0.315462 0.315462 0.445629 F\n0.923446 0.445629 0.315462 F\n0.804371 0.326554 0.934538 F\n0.934538 0.934538 0.326554 F\n0.326554 0.804371 0.934538 F\n0.934538 0.934538 0.804371 F\n",
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{
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"created_at": "2022-09-04T14:43:44.617085Z",
"structure_string": "Y26 Cd116\n1.0\n7.895366 -13.675175 0.000000\n7.895366 13.675175 0.000000\n0.000000 0.000000 15.567654\nY Cd\n26 116\ndirect\n0.412148 0.206074 0.552809 Y\n0.871338 0.742676 0.250000 Y\n0.206074 0.412148 0.052809 Y\n0.088834 0.544417 0.750000 Y\n0.793926 0.587852 0.947191 Y\n0.793926 0.206074 0.552809 Y\n0.911166 0.455583 0.250000 Y\n0.793926 0.206074 0.947191 Y\n0.793926 0.587852 0.552809 Y\n0.455583 0.911166 0.750000 Y\n0.128662 0.871338 0.750000 Y\n0.871338 0.128662 0.250000 Y\n0.587852 0.793926 0.052809 Y\n0.587852 0.793926 0.447191 Y\n0.206074 0.793926 0.447191 Y\n0.000000 0.000000 0.000000 Y\n0.455583 0.544417 0.750000 Y\n0.544417 0.088834 0.250000 Y\n0.128662 0.257324 0.750000 Y\n0.742676 0.871338 0.750000 Y\n0.206074 0.412148 0.447191 Y\n0.412148 0.206074 0.947191 Y\n0.000000 0.000000 0.500000 Y\n0.257324 0.128662 0.250000 Y\n0.206074 0.793926 0.052809 Y\n0.544417 0.455583 0.250000 Y\n0.907857 0.092143 0.655769 Cd\n0.000000 0.197466 0.000000 Cd\n0.635444 0.964118 0.601537 Cd\n0.364556 0.328674 0.398463 Cd\n0.671326 0.635444 0.101537 Cd\n0.600318 0.399682 0.051477 Cd\n0.635444 0.671326 0.898463 Cd\n0.964118 0.635444 0.101537 Cd\n0.200636 0.600318 0.948523 Cd\n0.092143 0.907857 0.344231 Cd\n0.559674 0.119348 0.647418 Cd\n0.815715 0.907857 0.344231 Cd\n0.733725 0.266275 0.750000 Cd\n0.440326 0.880652 0.352582 Cd\n0.328674 0.364556 0.898463 Cd\n0.035882 0.671326 0.898463 Cd\n0.531740 0.765870 0.841460 Cd\n0.802534 0.802534 0.000000 Cd\n0.364556 0.035882 0.398463 Cd\n0.000000 0.197466 0.500000 Cd\n0.920132 0.644950 0.750000 Cd\n0.197466 0.197466 0.500000 Cd\n0.671326 0.035882 0.101537 Cd\n0.600318 0.399682 0.448523 Cd\n0.765870 0.531740 0.341460 Cd\n0.765870 0.531740 0.158540 Cd\n0.964118 0.328674 0.101537 Cd\n0.666667 0.333333 0.596721 Cd\n0.275182 0.920132 0.250000 Cd\n0.468260 0.234130 0.341460 Cd\n0.035882 0.364556 0.601537 Cd\n0.333333 0.666667 0.750000 Cd\n0.724818 0.079868 0.750000 Cd\n0.035882 0.364556 0.898463 Cd\n0.802534 0.000000 0.500000 Cd\n0.600318 0.200636 0.448523 Cd\n0.671326 0.035882 0.398463 Cd\n0.355050 0.079868 0.750000 Cd\n0.920132 0.275182 0.750000 Cd\n0.000000 0.802534 0.000000 Cd\n0.440326 0.559674 0.147418 Cd\n0.119348 0.559674 0.352582 Cd\n0.500000 0.000000 0.500000 Cd\n0.907857 0.815715 0.844231 Cd\n0.092143 0.184285 0.155769 Cd\n0.035882 0.671326 0.601537 Cd\n0.328674 0.364556 0.601537 Cd\n0.559674 0.119348 0.852582 Cd\n0.200636 0.600318 0.551477 Cd\n0.635444 0.671326 0.601537 Cd\n0.440326 0.559674 0.352582 Cd\n0.000000 0.000000 0.250000 Cd\n0.600318 0.200636 0.051477 Cd\n0.799364 0.399682 0.448523 Cd\n0.733725 0.467450 0.750000 Cd\n0.399682 0.799364 0.948523 Cd\n0.666667 0.333333 0.903279 Cd\n0.234130 0.468260 0.841460 Cd\n0.765870 0.234130 0.158540 Cd\n0.275182 0.355050 0.250000 Cd\n0.399682 0.600318 0.551477 Cd\n0.364556 0.035882 0.101537 Cd\n0.765870 0.234130 0.341460 Cd\n0.815715 0.907857 0.155769 Cd\n0.328674 0.964118 0.898463 Cd\n0.880652 0.440326 0.852582 Cd\n0.907857 0.815715 0.655769 Cd\n0.119348 0.559674 0.147418 Cd\n0.964118 0.328674 0.398463 Cd\n0.644950 0.724818 0.250000 Cd\n0.559674 0.440326 0.852582 Cd\n0.468260 0.234130 0.158540 Cd\n0.802534 0.802534 0.500000 Cd\n0.000000 0.000000 0.750000 Cd\n0.184285 0.092143 0.655769 Cd\n0.197466 0.197466 0.000000 Cd\n0.197466 0.000000 0.500000 Cd\n0.079868 0.355050 0.250000 Cd\n0.671326 0.635444 0.398463 Cd\n0.531740 0.765870 0.658540 Cd\n0.799364 0.399682 0.051477 Cd\n0.364556 0.328674 0.101537 Cd\n0.234130 0.765870 0.841460 Cd\n0.666667 0.333333 0.250000 Cd\n0.440326 0.880652 0.147418 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.234130 0.765870 0.658540 Cd\n0.333333 0.666667 0.403279 Cd\n0.197466 0.000000 0.000000 Cd\n0.079868 0.724818 0.250000 Cd\n0.000000 0.802534 0.500000 Cd\n0.635444 0.964118 0.898463 Cd\n0.500000 0.500000 0.500000 Cd\n0.184285 0.092143 0.844231 Cd\n0.532550 0.266275 0.750000 Cd\n0.092143 0.907857 0.155769 Cd\n0.907857 0.092143 0.844231 Cd\n0.559674 0.440326 0.647418 Cd\n0.355050 0.275182 0.750000 Cd\n0.266275 0.733725 0.250000 Cd\n0.964118 0.635444 0.398463 Cd\n0.333333 0.666667 0.096721 Cd\n0.266275 0.532550 0.250000 Cd\n0.802534 0.000000 0.000000 Cd\n0.644950 0.920132 0.250000 Cd\n0.500000 0.000000 0.000000 Cd\n0.880652 0.440326 0.647418 Cd\n0.328674 0.964118 0.601537 Cd\n0.000000 0.500000 0.000000 Cd\n0.092143 0.184285 0.344231 Cd\n0.399682 0.600318 0.948523 Cd\n0.234130 0.468260 0.658540 Cd\n0.724818 0.644950 0.750000 Cd\n0.399682 0.799364 0.551477 Cd\n0.467450 0.733725 0.250000 Cd\n",
"nsites": 142,
"nelements": 2,
"elements": [
"Y",
"Cd"
],
"chemical_system": "Cd-Y",
"density": 7.582874988528443,
"density_atomic": 0.042240594156958196,
"volume": 3361.6951379129373,
"volume_molar": 14.256761487830508,
"formula_full": "Y26 Cd116",
"formula_reduced": "Y13Cd58",
"formula_anonymous": "A13B58",
"energy": -303.92116917,
"energy_per_atom": -2.1402899237323942,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.92116917,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0367351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.396000Z",
"spacegroup": 194
},
{
"id": "mp-559145",
"created_at": "2022-09-04T14:47:02.052494Z",
"structure_string": "Al24 P24 O96\n1.0\n6.932818 -12.007993 0.000000\n6.932818 12.007993 0.000000\n0.000000 0.000000 20.197266\nAl P O\n24 24 96\ndirect\n0.563076 0.668172 0.326827 Al\n0.996568 0.227501 0.576068 Al\n0.230933 0.003432 0.576068 Al\n0.563076 0.894904 0.173173 Al\n0.996568 0.769067 0.923932 Al\n0.105096 0.436924 0.326827 Al\n0.668172 0.563076 0.826827 Al\n0.230933 0.227501 0.923932 Al\n0.227501 0.996568 0.076068 Al\n0.772499 0.769067 0.576068 Al\n0.772499 0.003432 0.923932 Al\n0.894904 0.331828 0.826827 Al\n0.668172 0.105096 0.673173 Al\n0.331828 0.436924 0.173173 Al\n0.436924 0.331828 0.673173 Al\n0.331828 0.894904 0.326827 Al\n0.894904 0.563076 0.673173 Al\n0.003432 0.772499 0.423932 Al\n0.436924 0.105096 0.826827 Al\n0.105096 0.668172 0.173173 Al\n0.769067 0.996568 0.423932 Al\n0.003432 0.230933 0.076068 Al\n0.769067 0.772499 0.076068 Al\n0.227501 0.230933 0.423932 Al\n0.003749 0.230831 0.920551 P\n0.104178 0.439506 0.170107 P\n0.996251 0.769169 0.079449 P\n0.895822 0.335328 0.670107 P\n0.335328 0.895822 0.170107 P\n0.772918 0.003749 0.079449 P\n0.769169 0.772918 0.920551 P\n0.439506 0.335328 0.829893 P\n0.769169 0.996251 0.579449 P\n0.230831 0.003749 0.420551 P\n0.895822 0.560494 0.829893 P\n0.230831 0.227082 0.079449 P\n0.560494 0.895822 0.329893 P\n0.227082 0.996251 0.920551 P\n0.772918 0.769169 0.420551 P\n0.664672 0.560494 0.670107 P\n0.227082 0.230831 0.579449 P\n0.560494 0.664672 0.170107 P\n0.335328 0.439506 0.329893 P\n0.003749 0.772918 0.579449 P\n0.439506 0.104178 0.670107 P\n0.104178 0.664672 0.329893 P\n0.996251 0.227082 0.420551 P\n0.664672 0.104178 0.829893 P\n0.308752 0.322361 0.125499 O\n0.677639 0.691248 0.374501 O\n0.459023 0.906509 0.348355 O\n0.910710 0.801731 0.589296 O\n0.308752 0.986391 0.374501 O\n0.240010 0.124393 0.096864 O\n0.691248 0.677639 0.874501 O\n0.004234 0.267208 0.992722 O\n0.593762 0.665189 0.242912 O\n0.540977 0.093491 0.651645 O\n0.322361 0.013609 0.874501 O\n0.737027 0.732792 0.492722 O\n0.691248 0.013609 0.625499 O\n0.406238 0.071427 0.742912 O\n0.459023 0.552513 0.151645 O\n0.757479 0.531901 0.658537 O\n0.093491 0.552513 0.348355 O\n0.240010 0.115617 0.403136 O\n0.242521 0.774422 0.158537 O\n0.317921 0.342212 0.374046 O\n0.342212 0.317921 0.874046 O\n0.540977 0.447487 0.848355 O\n0.262973 0.267208 0.507278 O\n0.267208 0.004234 0.492722 O\n0.891021 0.801731 0.910704 O\n0.986391 0.677639 0.625499 O\n0.013609 0.322361 0.374501 O\n0.013609 0.691248 0.125499 O\n0.108979 0.910710 0.410704 O\n0.910710 0.108979 0.910704 O\n0.093491 0.540977 0.151645 O\n0.657788 0.975710 0.374046 O\n0.875607 0.115617 0.096864 O\n0.682079 0.024290 0.874046 O\n0.665189 0.071427 0.757088 O\n0.225578 0.757479 0.341463 O\n0.322361 0.308752 0.625499 O\n0.267208 0.262973 0.007278 O\n0.242521 0.468099 0.341463 O\n0.531901 0.774422 0.341463 O\n0.198270 0.108979 0.589296 O\n0.665189 0.593762 0.742912 O\n0.884383 0.124393 0.403136 O\n0.759990 0.884383 0.596864 O\n0.089290 0.891021 0.089296 O\n0.089290 0.198270 0.410704 O\n0.995766 0.262973 0.492722 O\n0.342212 0.024290 0.625954 O\n0.198270 0.089290 0.910704 O\n0.884383 0.759990 0.096864 O\n0.906509 0.447487 0.651645 O\n0.801731 0.891021 0.410704 O\n0.225578 0.468099 0.158537 O\n0.447487 0.540977 0.348355 O\n0.334811 0.406238 0.257088 O\n0.732792 0.737027 0.992722 O\n0.334811 0.928573 0.242912 O\n0.975710 0.317921 0.625954 O\n0.552513 0.459023 0.651645 O\n0.677639 0.986391 0.125499 O\n0.406238 0.334811 0.757088 O\n0.004234 0.737027 0.507278 O\n0.986391 0.308752 0.874501 O\n0.801731 0.910710 0.089296 O\n0.875607 0.759990 0.403136 O\n0.891021 0.089290 0.589296 O\n0.468099 0.225578 0.658537 O\n0.593762 0.928573 0.257088 O\n0.115617 0.240010 0.903136 O\n0.757479 0.225578 0.841463 O\n0.928573 0.593762 0.757088 O\n0.108979 0.198270 0.089296 O\n0.071427 0.665189 0.257088 O\n0.262973 0.995766 0.992722 O\n0.447487 0.906509 0.151645 O\n0.124393 0.884383 0.903136 O\n0.024290 0.342212 0.125954 O\n0.071427 0.406238 0.242912 O\n0.995766 0.732792 0.007278 O\n0.906509 0.459023 0.848355 O\n0.124393 0.240010 0.596864 O\n0.115617 0.875607 0.596864 O\n0.975710 0.657788 0.874046 O\n0.317921 0.975710 0.125954 O\n0.774422 0.242521 0.658537 O\n0.732792 0.995766 0.507278 O\n0.657788 0.682079 0.125954 O\n0.737027 0.004234 0.007278 O\n0.024290 0.682079 0.374046 O\n0.682079 0.657788 0.625954 O\n0.774422 0.531901 0.841463 O\n0.531901 0.757479 0.158537 O\n0.552513 0.093491 0.848355 O\n0.759990 0.875607 0.903136 O\n0.928573 0.334811 0.742912 O\n0.468099 0.242521 0.841463 O\n",
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"elements": [
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"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.4452722605767314,
"density_atomic": 0.042821284036228646,
"volume": 3362.8136857869517,
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"formula_full": "Al24 P24 O96",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -1142.35971053,
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"updated_at": "2021-11-28T01:37:54.388000Z",
"spacegroup": 163
}
]
}