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{
"id": "oqmd-7559",
"created_at": "2022-09-04T14:48:53.482662Z",
"updated_at": "2022-09-04T14:48:53.482688Z",
"structure_string": "Li96 Si56\n1.0\n8.305461 0.000000 0.000000\n0.000000 19.134063 0.000000\n0.000000 0.000000 13.955600\nLi Si\n96 56\ndirect\n0.343647 0.613728 0.005335 Li\n0.343647 0.886272 0.005335 Li\n0.000565 0.625526 0.029311 Li\n0.000565 0.874474 0.029311 Li\n0.642704 0.666413 0.038408 Li\n0.642704 0.833587 0.038408 Li\n0.132063 0.503647 0.064106 Li\n0.132063 0.996353 0.064106 Li\n0.626615 0.523241 0.064650 Li\n0.626615 0.976760 0.064650 Li\n0.884620 0.250000 0.132628 Li\n0.127758 0.148155 0.136956 Li\n0.127758 0.351845 0.136956 Li\n0.350533 0.250000 0.149829 Li\n0.387248 0.686622 0.157074 Li\n0.387248 0.813378 0.157074 Li\n0.623638 0.166494 0.158282 Li\n0.623638 0.333506 0.158282 Li\n0.871252 0.688737 0.164610 Li\n0.871252 0.811264 0.164610 Li\n0.128507 0.611912 0.239191 Li\n0.128507 0.888087 0.239191 Li\n0.626228 0.033302 0.246213 Li\n0.626228 0.466698 0.246213 Li\n0.126228 0.033302 0.253787 Li\n0.126228 0.466698 0.253787 Li\n0.628507 0.611912 0.260809 Li\n0.628507 0.888087 0.260809 Li\n0.371252 0.688737 0.335390 Li\n0.371252 0.811264 0.335390 Li\n0.123638 0.166494 0.341718 Li\n0.123638 0.333506 0.341718 Li\n0.887248 0.686622 0.342926 Li\n0.887248 0.813378 0.342926 Li\n0.850533 0.250000 0.350171 Li\n0.627758 0.148155 0.363044 Li\n0.627758 0.351845 0.363044 Li\n0.384620 0.250000 0.367372 Li\n0.126615 0.523241 0.435350 Li\n0.126615 0.976760 0.435350 Li\n0.632062 0.503647 0.435895 Li\n0.632062 0.996353 0.435895 Li\n0.142704 0.666413 0.461592 Li\n0.142704 0.833587 0.461592 Li\n0.500565 0.625526 0.470689 Li\n0.500565 0.874474 0.470689 Li\n0.843647 0.613728 0.494665 Li\n0.843647 0.886272 0.494665 Li\n0.156353 0.113728 0.505335 Li\n0.156353 0.386272 0.505335 Li\n0.499435 0.125525 0.529311 Li\n0.499435 0.374475 0.529311 Li\n0.857296 0.166413 0.538408 Li\n0.857296 0.333587 0.538408 Li\n0.367937 0.003647 0.564106 Li\n0.367937 0.496353 0.564106 Li\n0.873384 0.023240 0.564650 Li\n0.873384 0.476760 0.564650 Li\n0.615379 0.750000 0.632628 Li\n0.372242 0.648155 0.636956 Li\n0.372242 0.851845 0.636956 Li\n0.149467 0.750000 0.649829 Li\n0.112752 0.186622 0.657074 Li\n0.112752 0.313378 0.657074 Li\n0.876362 0.666495 0.658282 Li\n0.876362 0.833506 0.658282 Li\n0.628748 0.188736 0.664610 Li\n0.628748 0.311264 0.664610 Li\n0.371493 0.111912 0.739191 Li\n0.371493 0.388087 0.739191 Li\n0.873772 0.533303 0.746213 Li\n0.873772 0.966697 0.746213 Li\n0.373772 0.533303 0.753787 Li\n0.373772 0.966697 0.753787 Li\n0.871493 0.111912 0.760809 Li\n0.871493 0.388087 0.760809 Li\n0.128748 0.188736 0.835390 Li\n0.128748 0.311264 0.835390 Li\n0.376362 0.666495 0.841718 Li\n0.376362 0.833506 0.841718 Li\n0.612752 0.186622 0.842926 Li\n0.612752 0.313378 0.842926 Li\n0.649467 0.750000 0.850171 Li\n0.872242 0.648155 0.863044 Li\n0.872242 0.851845 0.863044 Li\n0.115380 0.750000 0.867372 Li\n0.373384 0.023240 0.935350 Li\n0.373384 0.476760 0.935350 Li\n0.867937 0.003647 0.935895 Li\n0.867937 0.496353 0.935895 Li\n0.357296 0.166413 0.961592 Li\n0.357296 0.333587 0.961592 Li\n0.999435 0.125525 0.970689 Li\n0.999435 0.374475 0.970689 Li\n0.656352 0.113728 0.994665 Li\n0.656352 0.386272 0.994665 Li\n0.118929 0.250000 0.005669 Si\n0.612340 0.250000 0.009826 Si\n0.134660 0.750000 0.071345 Si\n0.392486 0.067429 0.111100 Si\n0.392486 0.432571 0.111100 Si\n0.868883 0.063407 0.113539 Si\n0.868883 0.436593 0.113539 Si\n0.379201 0.550345 0.165115 Si\n0.379201 0.949656 0.165115 Si\n0.876413 0.553187 0.166593 Si\n0.876413 0.946814 0.166593 Si\n0.129567 0.750000 0.242747 Si\n0.875600 0.135743 0.249241 Si\n0.875600 0.364257 0.249241 Si\n0.375600 0.135743 0.250758 Si\n0.375600 0.364257 0.250758 Si\n0.629566 0.750000 0.257253 Si\n0.376413 0.553187 0.333407 Si\n0.376413 0.946814 0.333407 Si\n0.879201 0.550345 0.334885 Si\n0.879201 0.949656 0.334885 Si\n0.368883 0.063407 0.386461 Si\n0.368883 0.436593 0.386461 Si\n0.892486 0.067429 0.388900 Si\n0.892486 0.432571 0.388900 Si\n0.634661 0.750000 0.428655 Si\n0.112341 0.250000 0.490174 Si\n0.618929 0.250000 0.494331 Si\n0.381071 0.750000 0.505669 Si\n0.887658 0.750000 0.509826 Si\n0.365340 0.250000 0.571345 Si\n0.107514 0.567429 0.611100 Si\n0.107514 0.932571 0.611100 Si\n0.631117 0.563407 0.613539 Si\n0.631117 0.936593 0.613539 Si\n0.120799 0.050345 0.665115 Si\n0.120799 0.449656 0.665115 Si\n0.623587 0.053187 0.666593 Si\n0.623587 0.446814 0.666593 Si\n0.370433 0.250000 0.742747 Si\n0.624401 0.635744 0.749241 Si\n0.624401 0.864257 0.749241 Si\n0.124401 0.635744 0.750758 Si\n0.124401 0.864257 0.750758 Si\n0.870433 0.250000 0.757253 Si\n0.123587 0.053187 0.833407 Si\n0.123587 0.446814 0.833407 Si\n0.620799 0.050345 0.834885 Si\n0.620799 0.449656 0.834885 Si\n0.131117 0.563407 0.886461 Si\n0.131117 0.936593 0.886461 Si\n0.607514 0.567429 0.888900 Si\n0.607514 0.932571 0.888900 Si\n0.865340 0.250000 0.928655 Si\n0.387658 0.750000 0.990174 Si\n0.881071 0.750000 0.994331 Si\n",
"nsites": 152,
"nelements": 2,
"elements": [
"Li",
"Si"
],
"chemical_system": "Li-Si",
"density": 1.6765163243217769,
"density_atomic": 0.0685368487336509,
"volume": 2217.7850719502007,
"volume_molar": 8.786719657046604,
"formula_full": "Li96 Si56",
"formula_reduced": "Li12Si7",
"formula_anonymous": "A7B12",
"formation_energy": -0.239554573421053,
"spacegroup": 62
},
{
"id": "oqmd-31726",
"created_at": "2022-09-04T14:49:01.039022Z",
"updated_at": "2022-09-04T14:49:01.039043Z",
"structure_string": "Mg149 Cl1\n1.0\n13.792360 -7.963026 0.000000\n0.000000 15.926053 0.000000\n0.000000 0.000000 15.622175\nCl Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Cl\n0.202648 0.000749 0.000000 Mg\n0.798101 0.000749 0.000000 Mg\n0.799813 0.200187 0.000000 Mg\n0.400375 0.200187 0.000000 Mg\n0.600232 0.200464 0.000000 Mg\n0.999250 0.201898 0.000000 Mg\n0.202648 0.201899 0.000000 Mg\n0.199769 0.399539 0.000000 Mg\n0.600232 0.399768 0.000000 Mg\n0.799536 0.399768 0.000000 Mg\n0.400819 0.401328 0.000000 Mg\n0.000509 0.401328 0.000000 Mg\n0.598672 0.599181 0.000000 Mg\n0.000509 0.599181 0.000000 Mg\n0.799813 0.599626 0.000000 Mg\n0.200549 0.600275 0.000000 Mg\n0.399726 0.600275 0.000000 Mg\n0.999250 0.797352 0.000000 Mg\n0.798101 0.797352 0.000000 Mg\n0.399726 0.799451 0.000000 Mg\n0.199769 0.800231 0.000000 Mg\n0.600461 0.800231 0.000000 Mg\n0.598672 0.999491 0.000000 Mg\n0.400819 0.999491 0.000000 Mg\n0.666667 0.333333 0.166162 Mg\n0.666836 0.133088 0.166273 Mg\n0.466252 0.133088 0.166273 Mg\n0.466252 0.333164 0.166273 Mg\n0.866912 0.333164 0.166273 Mg\n0.866912 0.533748 0.166273 Mg\n0.666836 0.533748 0.166273 Mg\n0.266567 0.533134 0.166472 Mg\n0.266567 0.733433 0.166472 Mg\n0.466866 0.733433 0.166472 Mg\n0.066523 0.333137 0.166569 Mg\n0.266615 0.333138 0.166569 Mg\n0.666862 0.733385 0.166569 Mg\n0.066523 0.733385 0.166569 Mg\n0.666862 0.933477 0.166569 Mg\n0.266615 0.933477 0.166569 Mg\n0.265501 0.132750 0.166742 Mg\n0.867250 0.132751 0.166742 Mg\n0.867250 0.734499 0.166742 Mg\n0.466587 0.533413 0.166988 Mg\n0.066827 0.533414 0.166988 Mg\n0.466587 0.933173 0.166988 Mg\n0.067198 0.134396 0.168487 Mg\n0.865604 0.932802 0.168487 Mg\n0.067198 0.932802 0.168487 Mg\n0.000000 0.000000 0.331605 Mg\n0.399802 0.199901 0.332863 Mg\n0.800099 0.199901 0.332863 Mg\n0.800099 0.600198 0.332863 Mg\n0.600025 0.200050 0.332966 Mg\n0.600025 0.399974 0.332966 Mg\n0.799949 0.399975 0.332966 Mg\n0.199904 0.399808 0.333036 Mg\n0.199904 0.800096 0.333036 Mg\n0.600192 0.800096 0.333036 Mg\n0.399978 0.600022 0.333324 Mg\n0.200045 0.600023 0.333324 Mg\n0.399978 0.799956 0.333324 Mg\n0.400119 0.000000 0.333347 Mg\n0.599933 0.000000 0.333347 Mg\n0.000000 0.400067 0.333347 Mg\n0.400119 0.400067 0.333347 Mg\n0.599933 0.599881 0.333347 Mg\n0.000000 0.599882 0.333347 Mg\n0.000000 0.200349 0.334130 Mg\n0.200286 0.200349 0.334130 Mg\n0.799651 0.799714 0.334130 Mg\n0.000000 0.799715 0.334130 Mg\n0.200286 0.000000 0.334130 Mg\n0.799651 0.000000 0.334130 Mg\n0.066543 0.133085 0.500000 Mg\n0.866546 0.133453 0.500000 Mg\n0.266906 0.133453 0.500000 Mg\n0.666741 0.133627 0.500000 Mg\n0.466886 0.133627 0.500000 Mg\n0.866373 0.333259 0.500000 Mg\n0.466886 0.333259 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.066785 0.333446 0.500000 Mg\n0.266661 0.333446 0.500000 Mg\n0.866373 0.533114 0.500000 Mg\n0.666741 0.533114 0.500000 Mg\n0.466620 0.533380 0.500000 Mg\n0.066760 0.533380 0.500000 Mg\n0.266767 0.533533 0.500000 Mg\n0.866546 0.733093 0.500000 Mg\n0.266767 0.733233 0.500000 Mg\n0.466466 0.733233 0.500000 Mg\n0.666554 0.733338 0.500000 Mg\n0.066785 0.733339 0.500000 Mg\n0.266661 0.933215 0.500000 Mg\n0.666554 0.933215 0.500000 Mg\n0.466620 0.933240 0.500000 Mg\n0.066543 0.933457 0.500000 Mg\n0.866915 0.933458 0.500000 Mg\n0.000000 0.200349 0.665870 Mg\n0.200286 0.200349 0.665870 Mg\n0.799651 0.799714 0.665870 Mg\n0.000000 0.799715 0.665870 Mg\n0.200286 0.000000 0.665870 Mg\n0.799651 0.000000 0.665870 Mg\n0.400119 0.000000 0.666653 Mg\n0.599933 0.000000 0.666653 Mg\n0.000000 0.400067 0.666653 Mg\n0.400119 0.400067 0.666653 Mg\n0.599933 0.599881 0.666653 Mg\n0.000000 0.599882 0.666653 Mg\n0.399978 0.600022 0.666676 Mg\n0.200045 0.600023 0.666676 Mg\n0.399978 0.799956 0.666676 Mg\n0.199904 0.399808 0.666963 Mg\n0.199904 0.800096 0.666963 Mg\n0.600192 0.800096 0.666963 Mg\n0.600025 0.200050 0.667035 Mg\n0.600025 0.399974 0.667035 Mg\n0.799949 0.399975 0.667035 Mg\n0.399802 0.199901 0.667137 Mg\n0.800099 0.199901 0.667137 Mg\n0.800099 0.600198 0.667137 Mg\n0.000000 0.000000 0.668395 Mg\n0.067198 0.134396 0.831513 Mg\n0.865604 0.932802 0.831513 Mg\n0.067198 0.932802 0.831513 Mg\n0.466587 0.533413 0.833012 Mg\n0.066827 0.533414 0.833012 Mg\n0.466587 0.933173 0.833012 Mg\n0.265501 0.132750 0.833257 Mg\n0.867250 0.132751 0.833257 Mg\n0.867250 0.734499 0.833257 Mg\n0.066523 0.333137 0.833431 Mg\n0.266615 0.333138 0.833431 Mg\n0.666862 0.733385 0.833431 Mg\n0.066523 0.733385 0.833431 Mg\n0.666862 0.933477 0.833431 Mg\n0.266615 0.933477 0.833431 Mg\n0.266567 0.533134 0.833528 Mg\n0.266567 0.733433 0.833528 Mg\n0.466866 0.733433 0.833528 Mg\n0.666836 0.133088 0.833727 Mg\n0.466252 0.133088 0.833727 Mg\n0.466252 0.333164 0.833727 Mg\n0.866912 0.333164 0.833727 Mg\n0.866912 0.533748 0.833727 Mg\n0.666836 0.533748 0.833727 Mg\n0.666667 0.333333 0.833838 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Cl",
"Mg"
],
"chemical_system": "Cl-Mg",
"density": 1.76959427641786,
"density_atomic": 0.04371223571601441,
"volume": 3431.533472103922,
"volume_molar": 13.776785061107569,
"formula_full": "Mg149 Cl1",
"formula_reduced": "Mg149Cl",
"formula_anonymous": "AB149",
"formation_energy": -0.0063220309430196,
"spacegroup": 187
},
{
"id": "oqmd-31730",
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"updated_at": "2022-09-04T14:49:00.772951Z",
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"nsites": 150,
"nelements": 2,
"elements": [
"Cu",
"Mg"
],
"chemical_system": "Cu-Mg",
"density": 1.7942648803031813,
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"volume": 3410.350156625395,
"volume_molar": 13.691739122724115,
"formula_full": "Mg149 Cu1",
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{
"id": "oqmd-31724",
"created_at": "2022-09-04T14:49:00.927147Z",
"updated_at": "2022-09-04T14:49:00.927172Z",
"structure_string": "Mg149 Cd1\n1.0\n13.771522 -7.950996 0.000000\n0.000000 15.901991 0.000000\n0.000000 0.000000 15.624136\nCd Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Cd\n0.199418 0.000610 0.000000 Mg\n0.801192 0.000610 0.000000 Mg\n0.199418 0.198808 0.000000 Mg\n0.999390 0.198808 0.000000 Mg\n0.399617 0.199808 0.000000 Mg\n0.800192 0.199808 0.000000 Mg\n0.599962 0.199924 0.000000 Mg\n0.199584 0.399169 0.000000 Mg\n0.399867 0.399946 0.000000 Mg\n0.000000 0.399947 0.000000 Mg\n0.599962 0.400038 0.000000 Mg\n0.800076 0.400038 0.000000 Mg\n0.400056 0.599944 0.000000 Mg\n0.199888 0.599944 0.000000 Mg\n0.000000 0.600132 0.000000 Mg\n0.600054 0.600133 0.000000 Mg\n0.800192 0.600383 0.000000 Mg\n0.400056 0.800112 0.000000 Mg\n0.199584 0.800415 0.000000 Mg\n0.600831 0.800416 0.000000 Mg\n0.999390 0.800581 0.000000 Mg\n0.801192 0.800582 0.000000 Mg\n0.399867 0.000000 0.000000 Mg\n0.600054 0.000000 0.000000 Mg\n0.066397 0.132794 0.166005 Mg\n0.867206 0.933603 0.166005 Mg\n0.066397 0.933603 0.166005 Mg\n0.266273 0.332727 0.166426 Mg\n0.066455 0.332727 0.166426 Mg\n0.066455 0.733727 0.166426 Mg\n0.667273 0.733727 0.166426 Mg\n0.667273 0.933546 0.166426 Mg\n0.266273 0.933546 0.166426 Mg\n0.466781 0.133345 0.166566 Mg\n0.666564 0.133345 0.166566 Mg\n0.466781 0.333436 0.166566 Mg\n0.866655 0.333436 0.166566 Mg\n0.666564 0.533219 0.166566 Mg\n0.866655 0.533219 0.166566 Mg\n0.666666 0.333333 0.166580 Mg\n0.466627 0.533372 0.166628 Mg\n0.066745 0.533373 0.166628 Mg\n0.466627 0.933255 0.166628 Mg\n0.266554 0.533110 0.166704 Mg\n0.266554 0.733445 0.166704 Mg\n0.466890 0.733445 0.166704 Mg\n0.866348 0.133652 0.167193 Mg\n0.267304 0.133652 0.167193 Mg\n0.866348 0.732696 0.167193 Mg\n0.000000 0.000000 0.332905 Mg\n0.000000 0.199902 0.333224 Mg\n0.199852 0.199902 0.333224 Mg\n0.800098 0.800148 0.333224 Mg\n0.000000 0.800148 0.333224 Mg\n0.199852 0.000000 0.333224 Mg\n0.800098 0.000000 0.333224 Mg\n0.399882 0.000000 0.333235 Mg\n0.600168 0.000000 0.333235 Mg\n0.000000 0.399832 0.333235 Mg\n0.399882 0.399833 0.333235 Mg\n0.000000 0.600117 0.333235 Mg\n0.600168 0.600117 0.333235 Mg\n0.199953 0.399906 0.333245 Mg\n0.199953 0.800047 0.333245 Mg\n0.600093 0.800047 0.333245 Mg\n0.600008 0.200016 0.333274 Mg\n0.600008 0.399992 0.333274 Mg\n0.799984 0.399992 0.333274 Mg\n0.799979 0.200021 0.333385 Mg\n0.400042 0.200021 0.333385 Mg\n0.799979 0.599958 0.333385 Mg\n0.400009 0.599991 0.333444 Mg\n0.199983 0.599992 0.333444 Mg\n0.400009 0.800017 0.333444 Mg\n0.066608 0.133216 0.500000 Mg\n0.866684 0.133316 0.500000 Mg\n0.266631 0.133316 0.500000 Mg\n0.466744 0.133348 0.500000 Mg\n0.666605 0.133348 0.500000 Mg\n0.266690 0.333276 0.500000 Mg\n0.066586 0.333276 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.866652 0.333395 0.500000 Mg\n0.466744 0.333396 0.500000 Mg\n0.866652 0.533256 0.500000 Mg\n0.666605 0.533257 0.500000 Mg\n0.466722 0.533278 0.500000 Mg\n0.066557 0.533279 0.500000 Mg\n0.266648 0.533297 0.500000 Mg\n0.066586 0.733310 0.500000 Mg\n0.666724 0.733310 0.500000 Mg\n0.266648 0.733351 0.500000 Mg\n0.466704 0.733352 0.500000 Mg\n0.866684 0.733368 0.500000 Mg\n0.866784 0.933392 0.500000 Mg\n0.066608 0.933392 0.500000 Mg\n0.666724 0.933414 0.500000 Mg\n0.266690 0.933414 0.500000 Mg\n0.466722 0.933444 0.500000 Mg\n0.400009 0.599991 0.666556 Mg\n0.199983 0.599992 0.666556 Mg\n0.400009 0.800017 0.666556 Mg\n0.799979 0.200021 0.666615 Mg\n0.400042 0.200021 0.666615 Mg\n0.799979 0.599958 0.666615 Mg\n0.600008 0.200016 0.666726 Mg\n0.600008 0.399992 0.666726 Mg\n0.799984 0.399992 0.666726 Mg\n0.199953 0.399906 0.666754 Mg\n0.199953 0.800047 0.666754 Mg\n0.600093 0.800047 0.666754 Mg\n0.399882 0.000000 0.666765 Mg\n0.600168 0.000000 0.666765 Mg\n0.000000 0.399832 0.666765 Mg\n0.399882 0.399833 0.666765 Mg\n0.000000 0.600117 0.666765 Mg\n0.600168 0.600117 0.666765 Mg\n0.000000 0.199902 0.666776 Mg\n0.199852 0.199902 0.666776 Mg\n0.800098 0.800148 0.666776 Mg\n0.000000 0.800148 0.666776 Mg\n0.199852 0.000000 0.666776 Mg\n0.800098 0.000000 0.666776 Mg\n0.000000 0.000000 0.667095 Mg\n0.866348 0.133652 0.832807 Mg\n0.267304 0.133652 0.832807 Mg\n0.866348 0.732696 0.832807 Mg\n0.266554 0.533110 0.833296 Mg\n0.266554 0.733445 0.833296 Mg\n0.466890 0.733445 0.833296 Mg\n0.466627 0.533372 0.833372 Mg\n0.066745 0.533373 0.833372 Mg\n0.466627 0.933255 0.833372 Mg\n0.666666 0.333333 0.833420 Mg\n0.466781 0.133345 0.833434 Mg\n0.666564 0.133345 0.833434 Mg\n0.466781 0.333436 0.833434 Mg\n0.866655 0.333436 0.833434 Mg\n0.666564 0.533219 0.833434 Mg\n0.866655 0.533219 0.833434 Mg\n0.266273 0.332727 0.833574 Mg\n0.066455 0.332727 0.833574 Mg\n0.066455 0.733727 0.833574 Mg\n0.667273 0.733727 0.833574 Mg\n0.667273 0.933546 0.833574 Mg\n0.266273 0.933546 0.833574 Mg\n0.066397 0.132794 0.833995 Mg\n0.867206 0.933603 0.833995 Mg\n0.066397 0.933603 0.833995 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cd-Mg",
"density": 1.812079337232858,
"density_atomic": 0.043839117687753386,
"volume": 3421.601708966489,
"volume_molar": 13.736911410701833,
"formula_full": "Mg149 Cd1",
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{
"id": "oqmd-31721",
"created_at": "2022-09-04T14:49:00.869477Z",
"updated_at": "2022-09-04T14:49:00.869505Z",
"structure_string": "Mg149 Br1\n1.0\n13.803647 -7.969543 0.000000\n0.000000 15.939087 0.000000\n0.000000 0.000000 15.637416\nBr Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Br\n0.204426 0.000960 0.000000 Mg\n0.796534 0.000960 0.000000 Mg\n0.400744 0.200372 0.000000 Mg\n0.799628 0.200372 0.000000 Mg\n0.600299 0.200599 0.000000 Mg\n0.204426 0.203466 0.000000 Mg\n0.999040 0.203466 0.000000 Mg\n0.600299 0.399700 0.000000 Mg\n0.799401 0.399701 0.000000 Mg\n0.199861 0.399721 0.000000 Mg\n0.401257 0.401791 0.000000 Mg\n0.000534 0.401791 0.000000 Mg\n0.598209 0.598743 0.000000 Mg\n0.000534 0.598743 0.000000 Mg\n0.799628 0.599256 0.000000 Mg\n0.200621 0.600310 0.000000 Mg\n0.399689 0.600310 0.000000 Mg\n0.796534 0.795574 0.000000 Mg\n0.999040 0.795574 0.000000 Mg\n0.399689 0.799379 0.000000 Mg\n0.600279 0.800139 0.000000 Mg\n0.199861 0.800139 0.000000 Mg\n0.598209 0.999467 0.000000 Mg\n0.401257 0.999467 0.000000 Mg\n0.666667 0.333333 0.166161 Mg\n0.466324 0.133105 0.166260 Mg\n0.666781 0.133105 0.166260 Mg\n0.466324 0.333219 0.166260 Mg\n0.866896 0.333219 0.166260 Mg\n0.666781 0.533676 0.166260 Mg\n0.866896 0.533676 0.166260 Mg\n0.266572 0.533144 0.166474 Mg\n0.466856 0.733428 0.166474 Mg\n0.266572 0.733428 0.166474 Mg\n0.266820 0.333316 0.166657 Mg\n0.066496 0.333316 0.166657 Mg\n0.666684 0.733180 0.166657 Mg\n0.066496 0.733180 0.166657 Mg\n0.666684 0.933504 0.166657 Mg\n0.266820 0.933504 0.166657 Mg\n0.867197 0.132803 0.166925 Mg\n0.265606 0.132803 0.166925 Mg\n0.867197 0.734394 0.166925 Mg\n0.466567 0.533433 0.167046 Mg\n0.066866 0.533433 0.167046 Mg\n0.466567 0.933134 0.167046 Mg\n0.067762 0.135524 0.170096 Mg\n0.864476 0.932238 0.170096 Mg\n0.067762 0.932238 0.170096 Mg\n0.000000 0.000000 0.332075 Mg\n0.800039 0.199961 0.332882 Mg\n0.399923 0.199961 0.332882 Mg\n0.800039 0.600078 0.332882 Mg\n0.600036 0.200072 0.332988 Mg\n0.799928 0.399964 0.332988 Mg\n0.600036 0.399964 0.332988 Mg\n0.199860 0.399719 0.333005 Mg\n0.199860 0.800140 0.333005 Mg\n0.600280 0.800140 0.333005 Mg\n0.200029 0.600014 0.333285 Mg\n0.399986 0.600014 0.333285 Mg\n0.399986 0.799971 0.333285 Mg\n0.400194 0.000000 0.333394 Mg\n0.599881 0.000000 0.333394 Mg\n0.400194 0.400119 0.333394 Mg\n0.000000 0.400119 0.333394 Mg\n0.599881 0.599807 0.333394 Mg\n0.000000 0.599807 0.333394 Mg\n0.799537 0.000000 0.334503 Mg\n0.200529 0.000000 0.334503 Mg\n0.200529 0.200463 0.334503 Mg\n0.000000 0.200463 0.334503 Mg\n0.799537 0.799471 0.334503 Mg\n0.000000 0.799471 0.334503 Mg\n0.066560 0.133120 0.500000 Mg\n0.266995 0.133497 0.500000 Mg\n0.866503 0.133498 0.500000 Mg\n0.466846 0.133570 0.500000 Mg\n0.666724 0.133570 0.500000 Mg\n0.466846 0.333276 0.500000 Mg\n0.866430 0.333277 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.066854 0.333570 0.500000 Mg\n0.266716 0.333570 0.500000 Mg\n0.666724 0.533154 0.500000 Mg\n0.866430 0.533154 0.500000 Mg\n0.066830 0.533415 0.500000 Mg\n0.466585 0.533415 0.500000 Mg\n0.266766 0.533532 0.500000 Mg\n0.866503 0.733005 0.500000 Mg\n0.466468 0.733234 0.500000 Mg\n0.266766 0.733234 0.500000 Mg\n0.666430 0.733284 0.500000 Mg\n0.066854 0.733284 0.500000 Mg\n0.266716 0.933146 0.500000 Mg\n0.666430 0.933146 0.500000 Mg\n0.466585 0.933170 0.500000 Mg\n0.866880 0.933440 0.500000 Mg\n0.066560 0.933440 0.500000 Mg\n0.799537 0.000000 0.665496 Mg\n0.200529 0.000000 0.665496 Mg\n0.200529 0.200463 0.665496 Mg\n0.000000 0.200463 0.665496 Mg\n0.799537 0.799471 0.665496 Mg\n0.000000 0.799471 0.665496 Mg\n0.400194 0.000000 0.666606 Mg\n0.599881 0.000000 0.666606 Mg\n0.400194 0.400119 0.666606 Mg\n0.000000 0.400119 0.666606 Mg\n0.599881 0.599807 0.666606 Mg\n0.000000 0.599807 0.666606 Mg\n0.200029 0.600014 0.666714 Mg\n0.399986 0.600014 0.666714 Mg\n0.399986 0.799971 0.666714 Mg\n0.199860 0.399719 0.666995 Mg\n0.199860 0.800140 0.666995 Mg\n0.600280 0.800140 0.666995 Mg\n0.600036 0.200072 0.667012 Mg\n0.799928 0.399964 0.667012 Mg\n0.600036 0.399964 0.667012 Mg\n0.800039 0.199961 0.667118 Mg\n0.399923 0.199961 0.667118 Mg\n0.800039 0.600078 0.667118 Mg\n0.000000 0.000000 0.667924 Mg\n0.067762 0.135524 0.829904 Mg\n0.864476 0.932238 0.829904 Mg\n0.067762 0.932238 0.829904 Mg\n0.466567 0.533433 0.832955 Mg\n0.066866 0.533433 0.832955 Mg\n0.466567 0.933134 0.832955 Mg\n0.867197 0.132803 0.833075 Mg\n0.265606 0.132803 0.833075 Mg\n0.867197 0.734394 0.833075 Mg\n0.266820 0.333316 0.833344 Mg\n0.066496 0.333316 0.833344 Mg\n0.666684 0.733180 0.833344 Mg\n0.066496 0.733180 0.833344 Mg\n0.666684 0.933504 0.833344 Mg\n0.266820 0.933504 0.833344 Mg\n0.266572 0.533144 0.833526 Mg\n0.466856 0.733428 0.833526 Mg\n0.266572 0.733428 0.833526 Mg\n0.466324 0.133105 0.833741 Mg\n0.666781 0.133105 0.833741 Mg\n0.466324 0.333219 0.833741 Mg\n0.866896 0.333219 0.833741 Mg\n0.666781 0.533676 0.833741 Mg\n0.866896 0.533676 0.833741 Mg\n0.666667 0.333333 0.833839 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Br",
"Mg"
],
"chemical_system": "Br-Mg",
"density": 1.7864335179727848,
"density_atomic": 0.043598242589385196,
"volume": 3440.5056509438364,
"volume_molar": 13.812806210372806,
"formula_full": "Mg149 Br1",
"formula_reduced": "Mg149Br",
"formula_anonymous": "AB149",
"formation_energy": -0.0035993269549978,
"spacegroup": 187
},
{
"id": "oqmd-31751",
"created_at": "2022-09-04T14:49:00.816900Z",
"updated_at": "2022-09-04T14:49:00.816928Z",
"structure_string": "Mg149 Mn1\n1.0\n13.771392 -7.950920 0.000000\n0.000000 15.901841 0.000000\n0.000000 0.000000 15.586468\nMg Mn\n149 1\ndirect\n0.601462 0.000101 0.000000 Mg\n0.398639 0.000101 0.000000 Mg\n0.805765 0.000501 0.000000 Mg\n0.194736 0.000501 0.000000 Mg\n0.999500 0.194235 0.000000 Mg\n0.194736 0.194236 0.000000 Mg\n0.599785 0.199571 0.000000 Mg\n0.399201 0.199600 0.000000 Mg\n0.800400 0.199600 0.000000 Mg\n0.398639 0.398538 0.000000 Mg\n0.999899 0.398539 0.000000 Mg\n0.199339 0.398677 0.000000 Mg\n0.599785 0.400214 0.000000 Mg\n0.800429 0.400214 0.000000 Mg\n0.400116 0.599884 0.000000 Mg\n0.199769 0.599885 0.000000 Mg\n0.800400 0.600799 0.000000 Mg\n0.999899 0.601360 0.000000 Mg\n0.601462 0.601361 0.000000 Mg\n0.400116 0.800231 0.000000 Mg\n0.199339 0.800661 0.000000 Mg\n0.601323 0.800661 0.000000 Mg\n0.805765 0.805264 0.000000 Mg\n0.999500 0.805264 0.000000 Mg\n0.064787 0.129575 0.161980 Mg\n0.064787 0.935212 0.161980 Mg\n0.870425 0.935213 0.161980 Mg\n0.265860 0.332387 0.166206 Mg\n0.066528 0.332388 0.166206 Mg\n0.667612 0.734140 0.166206 Mg\n0.066528 0.734140 0.166206 Mg\n0.265860 0.933472 0.166206 Mg\n0.667612 0.933473 0.166206 Mg\n0.466703 0.533297 0.166378 Mg\n0.066594 0.533297 0.166378 Mg\n0.466703 0.933406 0.166378 Mg\n0.666667 0.333333 0.166495 Mg\n0.266535 0.533070 0.166566 Mg\n0.466930 0.733465 0.166566 Mg\n0.266535 0.733465 0.166566 Mg\n0.466571 0.133303 0.166585 Mg\n0.666732 0.133303 0.166585 Mg\n0.466571 0.333268 0.166585 Mg\n0.866697 0.333268 0.166585 Mg\n0.866697 0.533429 0.166585 Mg\n0.666732 0.533429 0.166585 Mg\n0.267192 0.133596 0.166733 Mg\n0.866404 0.133596 0.166733 Mg\n0.866404 0.732808 0.166733 Mg\n0.199246 0.199511 0.332213 Mg\n0.000265 0.199511 0.332213 Mg\n0.000265 0.800754 0.332213 Mg\n0.800489 0.800754 0.332213 Mg\n0.199246 0.999735 0.332213 Mg\n0.800489 0.999736 0.332213 Mg\n0.000000 0.000000 0.332666 Mg\n0.000000 0.399742 0.333042 Mg\n0.399711 0.399742 0.333042 Mg\n0.000000 0.600290 0.333042 Mg\n0.600258 0.600290 0.333042 Mg\n0.600258 0.000000 0.333042 Mg\n0.399711 0.000000 0.333042 Mg\n0.599973 0.199946 0.333224 Mg\n0.599973 0.400027 0.333224 Mg\n0.800054 0.400027 0.333224 Mg\n0.200002 0.400004 0.333297 Mg\n0.599996 0.799998 0.333297 Mg\n0.200002 0.799998 0.333297 Mg\n0.800069 0.199930 0.333422 Mg\n0.399861 0.199930 0.333422 Mg\n0.800069 0.600139 0.333422 Mg\n0.400011 0.599989 0.333432 Mg\n0.199978 0.599989 0.333432 Mg\n0.400011 0.800022 0.333432 Mg\n0.066576 0.133153 0.500000 Mg\n0.266306 0.133153 0.500000 Mg\n0.866847 0.133153 0.500000 Mg\n0.666770 0.133551 0.500000 Mg\n0.466781 0.133552 0.500000 Mg\n0.066412 0.332939 0.500000 Mg\n0.266527 0.332940 0.500000 Mg\n0.866448 0.333229 0.500000 Mg\n0.466781 0.333229 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266554 0.533108 0.500000 Mg\n0.466824 0.533176 0.500000 Mg\n0.066351 0.533176 0.500000 Mg\n0.666770 0.533218 0.500000 Mg\n0.866448 0.533219 0.500000 Mg\n0.466893 0.733446 0.500000 Mg\n0.266554 0.733447 0.500000 Mg\n0.066412 0.733473 0.500000 Mg\n0.667060 0.733473 0.500000 Mg\n0.866847 0.733694 0.500000 Mg\n0.866847 0.933423 0.500000 Mg\n0.066576 0.933424 0.500000 Mg\n0.667060 0.933587 0.500000 Mg\n0.266527 0.933587 0.500000 Mg\n0.466824 0.933649 0.500000 Mg\n0.400011 0.599989 0.666569 Mg\n0.199978 0.599989 0.666569 Mg\n0.400011 0.800022 0.666569 Mg\n0.800069 0.199930 0.666578 Mg\n0.399861 0.199930 0.666578 Mg\n0.800069 0.600139 0.666578 Mg\n0.200002 0.400004 0.666703 Mg\n0.599996 0.799998 0.666703 Mg\n0.200002 0.799998 0.666703 Mg\n0.599973 0.199946 0.666776 Mg\n0.599973 0.400027 0.666776 Mg\n0.800054 0.400027 0.666776 Mg\n0.000000 0.399742 0.666958 Mg\n0.399711 0.399742 0.666958 Mg\n0.000000 0.600290 0.666958 Mg\n0.600258 0.600290 0.666958 Mg\n0.600258 0.000000 0.666958 Mg\n0.399711 0.000000 0.666958 Mg\n0.000000 0.000000 0.667334 Mg\n0.199246 0.199511 0.667788 Mg\n0.000265 0.199511 0.667788 Mg\n0.000265 0.800754 0.667788 Mg\n0.800489 0.800754 0.667788 Mg\n0.199246 0.999735 0.667788 Mg\n0.800489 0.999736 0.667788 Mg\n0.267192 0.133596 0.833267 Mg\n0.866404 0.133596 0.833267 Mg\n0.866404 0.732808 0.833267 Mg\n0.466571 0.133303 0.833415 Mg\n0.666732 0.133303 0.833415 Mg\n0.466571 0.333268 0.833415 Mg\n0.866697 0.333268 0.833415 Mg\n0.866697 0.533429 0.833415 Mg\n0.666732 0.533429 0.833415 Mg\n0.266535 0.533070 0.833434 Mg\n0.466930 0.733465 0.833434 Mg\n0.266535 0.733465 0.833434 Mg\n0.666667 0.333333 0.833505 Mg\n0.466703 0.533297 0.833622 Mg\n0.066594 0.533297 0.833622 Mg\n0.466703 0.933406 0.833622 Mg\n0.265860 0.332387 0.833794 Mg\n0.066528 0.332388 0.833794 Mg\n0.667612 0.734140 0.833794 Mg\n0.066528 0.734140 0.833794 Mg\n0.265860 0.933472 0.833794 Mg\n0.667612 0.933473 0.833794 Mg\n0.064787 0.129575 0.838021 Mg\n0.064787 0.935212 0.838021 Mg\n0.870425 0.935213 0.838021 Mg\n0.000000 0.000000 0.000000 Mn\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Mn"
],
"chemical_system": "Mg-Mn",
"density": 1.7885327314857058,
"density_atomic": 0.043945893564783706,
"volume": 3413.288201294042,
"volume_molar": 13.703534668426624,
"formula_full": "Mg149 Mn1",
"formula_reduced": "Mg149Mn",
"formula_anonymous": "AB149",
"formation_energy": 0.0052474972691536,
"spacegroup": 187
},
{
"id": "oqmd-31747",
"created_at": "2022-09-04T14:49:00.988886Z",
"updated_at": "2022-09-04T14:49:00.988914Z",
"structure_string": "La1 Mg149\n1.0\n13.833592 -7.986832 0.000000\n0.000000 15.973664 0.000000\n0.000000 0.000000 15.631812\nLa Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 La\n0.600018 0.200037 0.000000 Mg\n0.401650 0.200825 0.000000 Mg\n0.799175 0.200825 0.000000 Mg\n0.204072 0.207867 0.000000 Mg\n0.003796 0.207868 0.000000 Mg\n0.799964 0.399982 0.000000 Mg\n0.600018 0.399982 0.000000 Mg\n0.000263 0.400951 0.000000 Mg\n0.400688 0.400951 0.000000 Mg\n0.201983 0.403966 0.000000 Mg\n0.799175 0.598350 0.000000 Mg\n0.000263 0.599312 0.000000 Mg\n0.599049 0.599312 0.000000 Mg\n0.399666 0.600334 0.000000 Mg\n0.200669 0.600334 0.000000 Mg\n0.792133 0.795928 0.000000 Mg\n0.003796 0.795929 0.000000 Mg\n0.596034 0.798017 0.000000 Mg\n0.201983 0.798017 0.000000 Mg\n0.399666 0.799331 0.000000 Mg\n0.792133 0.996204 0.000000 Mg\n0.204072 0.996205 0.000000 Mg\n0.599049 0.999736 0.000000 Mg\n0.400688 0.999737 0.000000 Mg\n0.868872 0.131127 0.164094 Mg\n0.262256 0.131128 0.164094 Mg\n0.868872 0.737745 0.164094 Mg\n0.666667 0.333334 0.166259 Mg\n0.465252 0.132716 0.166455 Mg\n0.667464 0.132716 0.166455 Mg\n0.867284 0.332535 0.166455 Mg\n0.465252 0.332536 0.166455 Mg\n0.667464 0.534748 0.166455 Mg\n0.867284 0.534748 0.166455 Mg\n0.066654 0.533327 0.167355 Mg\n0.466673 0.533328 0.167355 Mg\n0.466673 0.933345 0.167355 Mg\n0.267231 0.534463 0.167437 Mg\n0.267231 0.732768 0.167437 Mg\n0.465537 0.732768 0.167437 Mg\n0.068076 0.336511 0.167947 Mg\n0.268435 0.336511 0.167947 Mg\n0.068076 0.731565 0.167947 Mg\n0.663489 0.731565 0.167947 Mg\n0.268435 0.931924 0.167947 Mg\n0.663489 0.931924 0.167947 Mg\n0.068833 0.137666 0.171748 Mg\n0.862334 0.931167 0.171748 Mg\n0.068833 0.931167 0.171748 Mg\n0.399787 0.199893 0.332733 Mg\n0.800107 0.199894 0.332733 Mg\n0.800107 0.600213 0.332733 Mg\n0.600080 0.200160 0.332891 Mg\n0.600080 0.399920 0.332891 Mg\n0.799840 0.399920 0.332891 Mg\n0.400546 0.000204 0.333776 Mg\n0.599658 0.000204 0.333776 Mg\n0.400546 0.400342 0.333776 Mg\n0.999797 0.400343 0.333776 Mg\n0.599658 0.599454 0.333776 Mg\n0.999797 0.599454 0.333776 Mg\n0.200098 0.600049 0.333841 Mg\n0.399951 0.600050 0.333841 Mg\n0.399951 0.799902 0.333841 Mg\n0.200978 0.000218 0.334107 Mg\n0.799240 0.000218 0.334107 Mg\n0.200978 0.200760 0.334107 Mg\n0.999782 0.200761 0.334107 Mg\n0.999782 0.799022 0.334107 Mg\n0.799240 0.799022 0.334107 Mg\n0.200289 0.400577 0.334128 Mg\n0.200289 0.799711 0.334128 Mg\n0.599423 0.799712 0.334128 Mg\n0.000000 0.000000 0.334472 Mg\n0.866497 0.133502 0.500000 Mg\n0.267005 0.133503 0.500000 Mg\n0.066778 0.133556 0.500000 Mg\n0.667109 0.134243 0.500000 Mg\n0.467133 0.134243 0.500000 Mg\n0.467133 0.332890 0.500000 Mg\n0.865757 0.332890 0.500000 Mg\n0.666667 0.333334 0.500000 Mg\n0.266946 0.333739 0.500000 Mg\n0.066793 0.333739 0.500000 Mg\n0.667109 0.532867 0.500000 Mg\n0.865757 0.532867 0.500000 Mg\n0.066337 0.533168 0.500000 Mg\n0.466832 0.533169 0.500000 Mg\n0.266781 0.533562 0.500000 Mg\n0.866497 0.732995 0.500000 Mg\n0.666261 0.733054 0.500000 Mg\n0.066793 0.733054 0.500000 Mg\n0.266781 0.733218 0.500000 Mg\n0.466438 0.733219 0.500000 Mg\n0.266946 0.933207 0.500000 Mg\n0.666261 0.933207 0.500000 Mg\n0.066778 0.933221 0.500000 Mg\n0.866443 0.933221 0.500000 Mg\n0.466832 0.933663 0.500000 Mg\n0.000000 0.000000 0.665527 Mg\n0.200289 0.400577 0.665872 Mg\n0.200289 0.799711 0.665872 Mg\n0.599423 0.799712 0.665872 Mg\n0.200978 0.000218 0.665893 Mg\n0.799240 0.000218 0.665893 Mg\n0.200978 0.200760 0.665893 Mg\n0.999782 0.200761 0.665893 Mg\n0.999782 0.799022 0.665893 Mg\n0.799240 0.799022 0.665893 Mg\n0.200098 0.600049 0.666159 Mg\n0.399951 0.600050 0.666159 Mg\n0.399951 0.799902 0.666159 Mg\n0.400546 0.000204 0.666223 Mg\n0.599658 0.000204 0.666223 Mg\n0.400546 0.400342 0.666223 Mg\n0.999797 0.400343 0.666223 Mg\n0.599658 0.599454 0.666223 Mg\n0.999797 0.599454 0.666223 Mg\n0.600080 0.200160 0.667109 Mg\n0.600080 0.399920 0.667109 Mg\n0.799840 0.399920 0.667109 Mg\n0.399787 0.199893 0.667267 Mg\n0.800107 0.199894 0.667267 Mg\n0.800107 0.600213 0.667267 Mg\n0.068833 0.137666 0.828251 Mg\n0.862334 0.931167 0.828251 Mg\n0.068833 0.931167 0.828251 Mg\n0.068076 0.336511 0.832053 Mg\n0.268435 0.336511 0.832053 Mg\n0.068076 0.731565 0.832053 Mg\n0.663489 0.731565 0.832053 Mg\n0.268435 0.931924 0.832053 Mg\n0.663489 0.931924 0.832053 Mg\n0.267231 0.534463 0.832562 Mg\n0.267231 0.732768 0.832562 Mg\n0.465537 0.732768 0.832562 Mg\n0.066654 0.533327 0.832646 Mg\n0.466673 0.533328 0.832646 Mg\n0.466673 0.933345 0.832646 Mg\n0.465252 0.132716 0.833545 Mg\n0.667464 0.132716 0.833545 Mg\n0.867284 0.332535 0.833545 Mg\n0.465252 0.332536 0.833545 Mg\n0.667464 0.534748 0.833545 Mg\n0.867284 0.534748 0.833545 Mg\n0.666667 0.333334 0.833741 Mg\n0.868872 0.131127 0.835906 Mg\n0.262256 0.131128 0.835906 Mg\n0.868872 0.737745 0.835906 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"La",
"Mg"
],
"chemical_system": "La-Mg",
"density": 1.807709291271684,
"density_atomic": 0.043425260075399236,
"volume": 3454.210745993349,
"volume_molar": 13.867828884717703,
"formula_full": "La1 Mg149",
"formula_reduced": "LaMg149",
"formula_anonymous": "AB149",
"formation_energy": 0.0013241632944412,
"spacegroup": 187
},
{
"id": "oqmd-31782",
"created_at": "2022-09-04T14:49:01.307452Z",
"updated_at": "2022-09-04T14:49:01.307480Z",
"structure_string": "Tb1 Mg149\n1.0\n13.819719 -7.978822 0.000000\n0.000000 15.957644 0.000000\n0.000000 0.000000 15.622243\nMg Tb\n149 1\ndirect\n0.599941 0.199881 0.000000 Mg\n0.799519 0.200481 0.000000 Mg\n0.400962 0.200481 0.000000 Mg\n0.201370 0.204357 0.000000 Mg\n0.002987 0.204357 0.000000 Mg\n0.000141 0.399922 0.000000 Mg\n0.399781 0.399922 0.000000 Mg\n0.800119 0.400060 0.000000 Mg\n0.599941 0.400060 0.000000 Mg\n0.201511 0.403021 0.000000 Mg\n0.799519 0.599038 0.000000 Mg\n0.000141 0.600219 0.000000 Mg\n0.600079 0.600220 0.000000 Mg\n0.399777 0.600223 0.000000 Mg\n0.200446 0.600223 0.000000 Mg\n0.596979 0.798489 0.000000 Mg\n0.201511 0.798490 0.000000 Mg\n0.795643 0.798630 0.000000 Mg\n0.002987 0.798630 0.000000 Mg\n0.399777 0.799554 0.000000 Mg\n0.201370 0.997013 0.000000 Mg\n0.795643 0.997013 0.000000 Mg\n0.399781 0.999859 0.000000 Mg\n0.600079 0.999859 0.000000 Mg\n0.263484 0.131742 0.164656 Mg\n0.868258 0.131742 0.164656 Mg\n0.868258 0.736516 0.164656 Mg\n0.666667 0.333333 0.166319 Mg\n0.465475 0.132808 0.166507 Mg\n0.667333 0.132808 0.166507 Mg\n0.465475 0.332667 0.166507 Mg\n0.867192 0.332668 0.166507 Mg\n0.667333 0.534524 0.166507 Mg\n0.867192 0.534524 0.166507 Mg\n0.066598 0.533299 0.167264 Mg\n0.466701 0.533299 0.167264 Mg\n0.466701 0.933402 0.167264 Mg\n0.267154 0.534309 0.167461 Mg\n0.465691 0.732845 0.167461 Mg\n0.267154 0.732846 0.167461 Mg\n0.267803 0.335689 0.167643 Mg\n0.067886 0.335689 0.167643 Mg\n0.664311 0.732197 0.167643 Mg\n0.067886 0.732197 0.167643 Mg\n0.664311 0.932114 0.167643 Mg\n0.267803 0.932114 0.167643 Mg\n0.067604 0.135208 0.169066 Mg\n0.864792 0.932396 0.169066 Mg\n0.067604 0.932396 0.169066 Mg\n0.399889 0.199944 0.332890 Mg\n0.800056 0.199945 0.332890 Mg\n0.800056 0.600111 0.332890 Mg\n0.600081 0.200162 0.332938 Mg\n0.799838 0.399919 0.332938 Mg\n0.600081 0.399919 0.332938 Mg\n0.200424 0.200438 0.333393 Mg\n0.000000 0.200438 0.333393 Mg\n0.000000 0.799575 0.333393 Mg\n0.799563 0.799576 0.333393 Mg\n0.799563 0.000000 0.333393 Mg\n0.200424 0.000000 0.333393 Mg\n0.400437 0.000216 0.333740 Mg\n0.599780 0.000217 0.333740 Mg\n0.400437 0.400220 0.333740 Mg\n0.999784 0.400221 0.333740 Mg\n0.999784 0.599563 0.333740 Mg\n0.599780 0.599563 0.333740 Mg\n0.399976 0.600024 0.333885 Mg\n0.200049 0.600024 0.333885 Mg\n0.399976 0.799951 0.333885 Mg\n0.200314 0.400630 0.334141 Mg\n0.599370 0.799685 0.334141 Mg\n0.200314 0.799685 0.334141 Mg\n0.000000 0.000000 0.334431 Mg\n0.866497 0.133503 0.500000 Mg\n0.267006 0.133503 0.500000 Mg\n0.066799 0.133599 0.500000 Mg\n0.667068 0.134196 0.500000 Mg\n0.467129 0.134196 0.500000 Mg\n0.865803 0.332932 0.500000 Mg\n0.467129 0.332932 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266916 0.333663 0.500000 Mg\n0.066747 0.333663 0.500000 Mg\n0.865803 0.532871 0.500000 Mg\n0.667068 0.532872 0.500000 Mg\n0.066306 0.533153 0.500000 Mg\n0.466847 0.533153 0.500000 Mg\n0.266763 0.533526 0.500000 Mg\n0.866497 0.732994 0.500000 Mg\n0.066747 0.733083 0.500000 Mg\n0.666337 0.733083 0.500000 Mg\n0.466474 0.733237 0.500000 Mg\n0.266763 0.733237 0.500000 Mg\n0.866401 0.933200 0.500000 Mg\n0.066799 0.933200 0.500000 Mg\n0.266916 0.933253 0.500000 Mg\n0.666337 0.933253 0.500000 Mg\n0.466847 0.933693 0.500000 Mg\n0.000000 0.000000 0.665569 Mg\n0.200314 0.400630 0.665859 Mg\n0.599370 0.799685 0.665859 Mg\n0.200314 0.799685 0.665859 Mg\n0.399976 0.600024 0.666115 Mg\n0.200049 0.600024 0.666115 Mg\n0.399976 0.799951 0.666115 Mg\n0.400437 0.000216 0.666260 Mg\n0.599780 0.000217 0.666260 Mg\n0.400437 0.400220 0.666260 Mg\n0.999784 0.400221 0.666260 Mg\n0.999784 0.599563 0.666260 Mg\n0.599780 0.599563 0.666260 Mg\n0.200424 0.200438 0.666607 Mg\n0.000000 0.200438 0.666607 Mg\n0.000000 0.799575 0.666607 Mg\n0.799563 0.799576 0.666607 Mg\n0.799563 0.000000 0.666607 Mg\n0.200424 0.000000 0.666607 Mg\n0.600081 0.200162 0.667062 Mg\n0.799838 0.399919 0.667062 Mg\n0.600081 0.399919 0.667062 Mg\n0.399889 0.199944 0.667110 Mg\n0.800056 0.199945 0.667110 Mg\n0.800056 0.600111 0.667110 Mg\n0.067604 0.135208 0.830934 Mg\n0.864792 0.932396 0.830934 Mg\n0.067604 0.932396 0.830934 Mg\n0.267803 0.335689 0.832357 Mg\n0.067886 0.335689 0.832357 Mg\n0.664311 0.732197 0.832357 Mg\n0.067886 0.732197 0.832357 Mg\n0.664311 0.932114 0.832357 Mg\n0.267803 0.932114 0.832357 Mg\n0.267154 0.534309 0.832539 Mg\n0.465691 0.732845 0.832539 Mg\n0.267154 0.732846 0.832539 Mg\n0.066598 0.533299 0.832736 Mg\n0.466701 0.533299 0.832736 Mg\n0.466701 0.933402 0.832736 Mg\n0.465475 0.132808 0.833493 Mg\n0.667333 0.132808 0.833493 Mg\n0.465475 0.332667 0.833493 Mg\n0.867192 0.332668 0.833493 Mg\n0.667333 0.534524 0.833493 Mg\n0.867192 0.534524 0.833493 Mg\n0.666667 0.333333 0.833681 Mg\n0.263484 0.131742 0.835344 Mg\n0.868258 0.131742 0.835344 Mg\n0.868258 0.736516 0.835344 Mg\n0.000000 0.000000 0.000000 Tb\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Tb"
],
"chemical_system": "Mg-Tb",
"density": 1.8220994298396216,
"density_atomic": 0.04353914391880398,
"volume": 3445.1756855792696,
"volume_molar": 13.83155528099191,
"formula_full": "Tb1 Mg149",
"formula_reduced": "TbMg149",
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{
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"elements": [
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"density": 1.8098244146985876,
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"volume": 3434.442637811158,
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"formula_full": "Mg149 Sb1",
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{
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"structure_string": "Na1 Mg149\n1.0\n13.791430 -7.962490 0.000000\n0.000000 15.924979 0.000000\n0.000000 0.000000 15.627889\nMg Na\n149 1\ndirect\n0.799904 0.200096 0.000000 Mg\n0.400191 0.200096 0.000000 Mg\n0.600127 0.200254 0.000000 Mg\n0.001222 0.203646 0.000000 Mg\n0.202424 0.203646 0.000000 Mg\n0.799747 0.399873 0.000000 Mg\n0.600127 0.399873 0.000000 Mg\n0.400660 0.400895 0.000000 Mg\n0.000235 0.400895 0.000000 Mg\n0.200986 0.401973 0.000000 Mg\n0.000235 0.599340 0.000000 Mg\n0.599105 0.599340 0.000000 Mg\n0.799904 0.599808 0.000000 Mg\n0.399766 0.600234 0.000000 Mg\n0.200468 0.600234 0.000000 Mg\n0.001222 0.797576 0.000000 Mg\n0.796354 0.797577 0.000000 Mg\n0.598026 0.799013 0.000000 Mg\n0.200986 0.799013 0.000000 Mg\n0.399766 0.799532 0.000000 Mg\n0.202424 0.998777 0.000000 Mg\n0.796354 0.998777 0.000000 Mg\n0.400660 0.999765 0.000000 Mg\n0.599105 0.999765 0.000000 Mg\n0.265293 0.132647 0.165957 Mg\n0.867354 0.132647 0.165957 Mg\n0.867354 0.734707 0.165957 Mg\n0.666667 0.333333 0.166515 Mg\n0.666886 0.133104 0.166622 Mg\n0.466219 0.133105 0.166622 Mg\n0.466219 0.333114 0.166622 Mg\n0.866896 0.333114 0.166622 Mg\n0.866896 0.533781 0.166622 Mg\n0.666886 0.533782 0.166622 Mg\n0.066763 0.533382 0.167120 Mg\n0.466618 0.533382 0.167120 Mg\n0.466618 0.933236 0.167120 Mg\n0.266997 0.533994 0.167183 Mg\n0.266997 0.733003 0.167183 Mg\n0.466005 0.733003 0.167183 Mg\n0.267328 0.334603 0.167273 Mg\n0.067274 0.334603 0.167273 Mg\n0.067274 0.732672 0.167273 Mg\n0.665397 0.732672 0.167273 Mg\n0.665397 0.932725 0.167273 Mg\n0.267328 0.932725 0.167273 Mg\n0.067721 0.135442 0.169031 Mg\n0.067721 0.932279 0.169031 Mg\n0.864559 0.932279 0.169031 Mg\n0.400061 0.200030 0.332977 Mg\n0.799970 0.200031 0.332977 Mg\n0.799970 0.599939 0.332977 Mg\n0.600114 0.200228 0.333155 Mg\n0.799772 0.399886 0.333155 Mg\n0.600114 0.399886 0.333155 Mg\n0.000000 0.000000 0.333428 Mg\n0.599733 0.000200 0.333698 Mg\n0.400468 0.000200 0.333698 Mg\n0.999800 0.400267 0.333698 Mg\n0.400468 0.400267 0.333698 Mg\n0.599733 0.599533 0.333698 Mg\n0.999800 0.599533 0.333698 Mg\n0.399978 0.600022 0.333738 Mg\n0.200044 0.600022 0.333738 Mg\n0.399978 0.799957 0.333738 Mg\n0.200209 0.400418 0.333848 Mg\n0.599581 0.799791 0.333848 Mg\n0.200209 0.799791 0.333848 Mg\n0.799460 0.000115 0.333880 Mg\n0.200655 0.000115 0.333880 Mg\n0.200655 0.200540 0.333880 Mg\n0.999885 0.200540 0.333880 Mg\n0.799460 0.799345 0.333880 Mg\n0.999885 0.799345 0.333880 Mg\n0.066752 0.133503 0.500000 Mg\n0.866493 0.133507 0.500000 Mg\n0.267014 0.133507 0.500000 Mg\n0.466931 0.133692 0.500000 Mg\n0.666763 0.133693 0.500000 Mg\n0.866308 0.333238 0.500000 Mg\n0.466931 0.333238 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.066893 0.333783 0.500000 Mg\n0.266890 0.333783 0.500000 Mg\n0.866308 0.533070 0.500000 Mg\n0.666763 0.533070 0.500000 Mg\n0.466621 0.533379 0.500000 Mg\n0.066757 0.533379 0.500000 Mg\n0.266837 0.533673 0.500000 Mg\n0.866493 0.732986 0.500000 Mg\n0.666217 0.733110 0.500000 Mg\n0.066893 0.733110 0.500000 Mg\n0.266837 0.733164 0.500000 Mg\n0.466327 0.733164 0.500000 Mg\n0.666217 0.933107 0.500000 Mg\n0.266890 0.933107 0.500000 Mg\n0.466621 0.933242 0.500000 Mg\n0.866498 0.933249 0.500000 Mg\n0.066752 0.933249 0.500000 Mg\n0.799460 0.000115 0.666120 Mg\n0.200655 0.000115 0.666120 Mg\n0.200655 0.200540 0.666120 Mg\n0.999885 0.200540 0.666120 Mg\n0.799460 0.799345 0.666120 Mg\n0.999885 0.799345 0.666120 Mg\n0.200209 0.400418 0.666152 Mg\n0.599581 0.799791 0.666152 Mg\n0.200209 0.799791 0.666152 Mg\n0.399978 0.600022 0.666262 Mg\n0.200044 0.600022 0.666262 Mg\n0.399978 0.799957 0.666262 Mg\n0.599733 0.000200 0.666302 Mg\n0.400468 0.000200 0.666302 Mg\n0.999800 0.400267 0.666302 Mg\n0.400468 0.400267 0.666302 Mg\n0.599733 0.599533 0.666302 Mg\n0.999800 0.599533 0.666302 Mg\n0.000000 0.000000 0.666572 Mg\n0.600114 0.200228 0.666845 Mg\n0.799772 0.399886 0.666845 Mg\n0.600114 0.399886 0.666845 Mg\n0.400061 0.200030 0.667023 Mg\n0.799970 0.200031 0.667023 Mg\n0.799970 0.599939 0.667023 Mg\n0.067721 0.135442 0.830969 Mg\n0.067721 0.932279 0.830969 Mg\n0.864559 0.932279 0.830969 Mg\n0.267328 0.334603 0.832727 Mg\n0.067274 0.334603 0.832727 Mg\n0.067274 0.732672 0.832727 Mg\n0.665397 0.732672 0.832727 Mg\n0.665397 0.932725 0.832727 Mg\n0.267328 0.932725 0.832727 Mg\n0.266997 0.533994 0.832818 Mg\n0.266997 0.733003 0.832818 Mg\n0.466005 0.733003 0.832818 Mg\n0.066763 0.533382 0.832880 Mg\n0.466618 0.533382 0.832880 Mg\n0.466618 0.933236 0.832880 Mg\n0.666886 0.133104 0.833378 Mg\n0.466219 0.133105 0.833378 Mg\n0.466219 0.333114 0.833378 Mg\n0.866896 0.333114 0.833378 Mg\n0.866896 0.533781 0.833378 Mg\n0.666886 0.533782 0.833378 Mg\n0.666667 0.333333 0.833485 Mg\n0.265293 0.132647 0.834044 Mg\n0.867354 0.132647 0.834044 Mg\n0.867354 0.734707 0.834044 Mg\n0.000000 0.000000 0.000000 Na\n",
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"elements": [
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"chemical_system": "Mg-Na",
"density": 1.7631562181448814,
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"volume": 3432.3256486212936,
"volume_molar": 13.779965460103819,
"formula_full": "Na1 Mg149",
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{
"id": "oqmd-31717",
"created_at": "2022-09-04T14:49:01.155542Z",
"updated_at": "2022-09-04T14:49:01.155576Z",
"structure_string": "Mg149 B1\n1.0\n13.757037 -7.942633 0.000000\n0.000000 15.885265 0.000000\n0.000000 0.000000 15.584184\nB Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 B\n0.192582 0.001649 0.000000 Mg\n0.809067 0.001649 0.000000 Mg\n0.192582 0.190934 0.000000 Mg\n0.998352 0.190934 0.000000 Mg\n0.397887 0.198943 0.000000 Mg\n0.801057 0.198944 0.000000 Mg\n0.599886 0.199771 0.000000 Mg\n0.198189 0.396379 0.000000 Mg\n0.398690 0.398701 0.000000 Mg\n0.000000 0.398701 0.000000 Mg\n0.800229 0.400115 0.000000 Mg\n0.599886 0.400115 0.000000 Mg\n0.400178 0.599821 0.000000 Mg\n0.199643 0.599821 0.000000 Mg\n0.000000 0.601310 0.000000 Mg\n0.601300 0.601311 0.000000 Mg\n0.801057 0.602113 0.000000 Mg\n0.400178 0.800357 0.000000 Mg\n0.198189 0.801810 0.000000 Mg\n0.603621 0.801810 0.000000 Mg\n0.809067 0.807418 0.000000 Mg\n0.998352 0.807419 0.000000 Mg\n0.398690 0.000000 0.000000 Mg\n0.601300 0.000000 0.000000 Mg\n0.063791 0.127581 0.159516 Mg\n0.872419 0.936209 0.159516 Mg\n0.063791 0.936209 0.159516 Mg\n0.065751 0.330635 0.165483 Mg\n0.264883 0.330635 0.165483 Mg\n0.065751 0.735117 0.165483 Mg\n0.669366 0.735117 0.165483 Mg\n0.669366 0.934249 0.165483 Mg\n0.264883 0.934249 0.165483 Mg\n0.266145 0.532289 0.165931 Mg\n0.266145 0.733855 0.165931 Mg\n0.467710 0.733855 0.165931 Mg\n0.066490 0.533245 0.166068 Mg\n0.466755 0.533245 0.166068 Mg\n0.466755 0.933509 0.166068 Mg\n0.466635 0.133366 0.166419 Mg\n0.666731 0.133366 0.166419 Mg\n0.866634 0.333269 0.166419 Mg\n0.466635 0.333269 0.166419 Mg\n0.866634 0.533364 0.166419 Mg\n0.666731 0.533365 0.166419 Mg\n0.666667 0.333333 0.166423 Mg\n0.866381 0.133619 0.167051 Mg\n0.267238 0.133619 0.167051 Mg\n0.866381 0.732763 0.167051 Mg\n0.000000 0.000000 0.330591 Mg\n0.000375 0.199135 0.332264 Mg\n0.198761 0.199136 0.332264 Mg\n0.000375 0.801239 0.332264 Mg\n0.800864 0.801239 0.332264 Mg\n0.800864 0.999625 0.332264 Mg\n0.198761 0.999625 0.332264 Mg\n0.199731 0.399462 0.332621 Mg\n0.199731 0.800269 0.332621 Mg\n0.600538 0.800269 0.332621 Mg\n0.000196 0.399584 0.332746 Mg\n0.399388 0.399584 0.332746 Mg\n0.000196 0.600612 0.332746 Mg\n0.600416 0.600612 0.332746 Mg\n0.600416 0.999803 0.332746 Mg\n0.399388 0.999804 0.332746 Mg\n0.399999 0.600000 0.332962 Mg\n0.200002 0.600001 0.332962 Mg\n0.399999 0.799998 0.332962 Mg\n0.599909 0.199818 0.333133 Mg\n0.599909 0.400091 0.333133 Mg\n0.800182 0.400091 0.333133 Mg\n0.800260 0.199739 0.333282 Mg\n0.399479 0.199740 0.333282 Mg\n0.800260 0.600521 0.333282 Mg\n0.066336 0.132672 0.500000 Mg\n0.266174 0.133087 0.500000 Mg\n0.866913 0.133087 0.500000 Mg\n0.666628 0.133245 0.500000 Mg\n0.466617 0.133245 0.500000 Mg\n0.266230 0.332579 0.500000 Mg\n0.066349 0.332579 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866755 0.333372 0.500000 Mg\n0.466617 0.333372 0.500000 Mg\n0.266520 0.533041 0.500000 Mg\n0.066571 0.533285 0.500000 Mg\n0.466715 0.533286 0.500000 Mg\n0.666628 0.533383 0.500000 Mg\n0.866755 0.533383 0.500000 Mg\n0.466959 0.733479 0.500000 Mg\n0.266520 0.733479 0.500000 Mg\n0.066349 0.733770 0.500000 Mg\n0.667421 0.733770 0.500000 Mg\n0.866913 0.733825 0.500000 Mg\n0.466715 0.933429 0.500000 Mg\n0.667421 0.933652 0.500000 Mg\n0.266230 0.933652 0.500000 Mg\n0.066336 0.933664 0.500000 Mg\n0.867328 0.933664 0.500000 Mg\n0.800260 0.199739 0.666718 Mg\n0.399479 0.199740 0.666718 Mg\n0.800260 0.600521 0.666718 Mg\n0.599909 0.199818 0.666867 Mg\n0.599909 0.400091 0.666867 Mg\n0.800182 0.400091 0.666867 Mg\n0.399999 0.600000 0.667038 Mg\n0.200002 0.600001 0.667038 Mg\n0.399999 0.799998 0.667038 Mg\n0.000196 0.399584 0.667254 Mg\n0.399388 0.399584 0.667254 Mg\n0.000196 0.600612 0.667254 Mg\n0.600416 0.600612 0.667254 Mg\n0.600416 0.999803 0.667254 Mg\n0.399388 0.999804 0.667254 Mg\n0.199731 0.399462 0.667379 Mg\n0.199731 0.800269 0.667379 Mg\n0.600538 0.800269 0.667379 Mg\n0.000375 0.199135 0.667736 Mg\n0.198761 0.199136 0.667736 Mg\n0.000375 0.801239 0.667736 Mg\n0.800864 0.801239 0.667736 Mg\n0.800864 0.999625 0.667736 Mg\n0.198761 0.999625 0.667736 Mg\n0.000000 0.000000 0.669409 Mg\n0.866381 0.133619 0.832949 Mg\n0.267238 0.133619 0.832949 Mg\n0.866381 0.732763 0.832949 Mg\n0.666667 0.333333 0.833577 Mg\n0.466635 0.133366 0.833581 Mg\n0.666731 0.133366 0.833581 Mg\n0.866634 0.333269 0.833581 Mg\n0.466635 0.333269 0.833581 Mg\n0.866634 0.533364 0.833581 Mg\n0.666731 0.533365 0.833581 Mg\n0.066490 0.533245 0.833931 Mg\n0.466755 0.533245 0.833931 Mg\n0.466755 0.933509 0.833931 Mg\n0.266145 0.532289 0.834069 Mg\n0.266145 0.733855 0.834069 Mg\n0.467710 0.733855 0.834069 Mg\n0.065751 0.330635 0.834518 Mg\n0.264883 0.330635 0.834518 Mg\n0.065751 0.735117 0.834518 Mg\n0.669366 0.735117 0.834518 Mg\n0.669366 0.934249 0.834518 Mg\n0.264883 0.934249 0.834518 Mg\n0.063791 0.127581 0.840484 Mg\n0.872419 0.936209 0.840484 Mg\n0.063791 0.936209 0.840484 Mg\n",
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"elements": [
"B",
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"chemical_system": "B-Mg",
"density": 1.7710144740378013,
"density_atomic": 0.04404410834893812,
"volume": 3405.6768458480196,
"volume_molar": 13.67297689917973,
"formula_full": "Mg149 B1",
"formula_reduced": "Mg149B",
"formula_anonymous": "AB149",
"formation_energy": 0.0195602923611078,
"spacegroup": 187
},
{
"id": "oqmd-31785",
"created_at": "2022-09-04T14:49:01.357428Z",
"updated_at": "2022-09-04T14:49:01.357455Z",
"structure_string": "Th1 Mg149\n1.0\n13.825206 -7.981990 0.000000\n0.000000 15.963979 0.000000\n0.000000 0.000000 15.625149\nMg Th\n149 1\ndirect\n0.599920 0.199840 0.000000 Mg\n0.799245 0.200754 0.000000 Mg\n0.401509 0.200754 0.000000 Mg\n0.202952 0.206744 0.000000 Mg\n0.003792 0.206744 0.000000 Mg\n0.800160 0.400080 0.000000 Mg\n0.599920 0.400080 0.000000 Mg\n0.400220 0.400407 0.000000 Mg\n0.000187 0.400408 0.000000 Mg\n0.201850 0.403700 0.000000 Mg\n0.799245 0.598491 0.000000 Mg\n0.599592 0.599779 0.000000 Mg\n0.000187 0.599779 0.000000 Mg\n0.200487 0.600243 0.000000 Mg\n0.399757 0.600244 0.000000 Mg\n0.003792 0.797048 0.000000 Mg\n0.793256 0.797048 0.000000 Mg\n0.596299 0.798150 0.000000 Mg\n0.201850 0.798150 0.000000 Mg\n0.399757 0.799513 0.000000 Mg\n0.202952 0.996208 0.000000 Mg\n0.793256 0.996208 0.000000 Mg\n0.400220 0.999812 0.000000 Mg\n0.599592 0.999812 0.000000 Mg\n0.868802 0.131197 0.163958 Mg\n0.262395 0.131197 0.163958 Mg\n0.868802 0.737605 0.163958 Mg\n0.666666 0.333333 0.166348 Mg\n0.465299 0.132749 0.166454 Mg\n0.667450 0.132749 0.166454 Mg\n0.867251 0.332550 0.166454 Mg\n0.465299 0.332550 0.166454 Mg\n0.667450 0.534701 0.166454 Mg\n0.867251 0.534701 0.166454 Mg\n0.466674 0.533326 0.167232 Mg\n0.066651 0.533326 0.167232 Mg\n0.466674 0.933349 0.167232 Mg\n0.267244 0.534489 0.167499 Mg\n0.465511 0.732755 0.167499 Mg\n0.267244 0.732755 0.167499 Mg\n0.268260 0.336295 0.167845 Mg\n0.068034 0.336295 0.167845 Mg\n0.663705 0.731740 0.167845 Mg\n0.068034 0.731740 0.167845 Mg\n0.268260 0.931965 0.167845 Mg\n0.663705 0.931965 0.167845 Mg\n0.068472 0.136944 0.170681 Mg\n0.863055 0.931528 0.170681 Mg\n0.068472 0.931528 0.170681 Mg\n0.800119 0.199881 0.332773 Mg\n0.399762 0.199881 0.332773 Mg\n0.800119 0.600238 0.332773 Mg\n0.600096 0.200193 0.332913 Mg\n0.600096 0.399903 0.332913 Mg\n0.799807 0.399904 0.332913 Mg\n0.200722 0.000170 0.333612 Mg\n0.799448 0.000170 0.333612 Mg\n0.200722 0.200551 0.333612 Mg\n0.999830 0.200551 0.333612 Mg\n0.999830 0.799278 0.333612 Mg\n0.799448 0.799278 0.333612 Mg\n0.599768 0.000223 0.333745 Mg\n0.400455 0.000223 0.333745 Mg\n0.400455 0.400231 0.333745 Mg\n0.999777 0.400232 0.333745 Mg\n0.599768 0.599545 0.333745 Mg\n0.999777 0.599545 0.333745 Mg\n0.200093 0.600047 0.333981 Mg\n0.399954 0.600047 0.333981 Mg\n0.399954 0.799907 0.333981 Mg\n0.200296 0.400593 0.334212 Mg\n0.200296 0.799703 0.334212 Mg\n0.599407 0.799703 0.334212 Mg\n0.000000 0.000000 0.334563 Mg\n0.266886 0.133443 0.500000 Mg\n0.866557 0.133443 0.500000 Mg\n0.066804 0.133608 0.500000 Mg\n0.667176 0.134365 0.500000 Mg\n0.467189 0.134366 0.500000 Mg\n0.865634 0.332823 0.500000 Mg\n0.467189 0.332824 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266899 0.333585 0.500000 Mg\n0.066685 0.333585 0.500000 Mg\n0.865634 0.532810 0.500000 Mg\n0.667176 0.532811 0.500000 Mg\n0.466907 0.533093 0.500000 Mg\n0.066186 0.533093 0.500000 Mg\n0.266717 0.533434 0.500000 Mg\n0.666415 0.733100 0.500000 Mg\n0.066685 0.733101 0.500000 Mg\n0.866557 0.733114 0.500000 Mg\n0.266717 0.733283 0.500000 Mg\n0.466566 0.733283 0.500000 Mg\n0.866392 0.933196 0.500000 Mg\n0.066804 0.933197 0.500000 Mg\n0.266899 0.933315 0.500000 Mg\n0.666415 0.933315 0.500000 Mg\n0.466907 0.933814 0.500000 Mg\n0.000000 0.000000 0.665437 Mg\n0.200296 0.400593 0.665788 Mg\n0.200296 0.799703 0.665788 Mg\n0.599407 0.799703 0.665788 Mg\n0.200093 0.600047 0.666019 Mg\n0.399954 0.600047 0.666019 Mg\n0.399954 0.799907 0.666019 Mg\n0.599768 0.000223 0.666255 Mg\n0.400455 0.000223 0.666255 Mg\n0.400455 0.400231 0.666255 Mg\n0.999777 0.400232 0.666255 Mg\n0.599768 0.599545 0.666255 Mg\n0.999777 0.599545 0.666255 Mg\n0.200722 0.000170 0.666388 Mg\n0.799448 0.000170 0.666388 Mg\n0.200722 0.200551 0.666388 Mg\n0.999830 0.200551 0.666388 Mg\n0.999830 0.799278 0.666388 Mg\n0.799448 0.799278 0.666388 Mg\n0.600096 0.200193 0.667087 Mg\n0.600096 0.399903 0.667087 Mg\n0.799807 0.399904 0.667087 Mg\n0.800119 0.199881 0.667228 Mg\n0.399762 0.199881 0.667228 Mg\n0.800119 0.600238 0.667228 Mg\n0.068472 0.136944 0.829319 Mg\n0.863055 0.931528 0.829319 Mg\n0.068472 0.931528 0.829319 Mg\n0.268260 0.336295 0.832155 Mg\n0.068034 0.336295 0.832155 Mg\n0.663705 0.731740 0.832155 Mg\n0.068034 0.731740 0.832155 Mg\n0.268260 0.931965 0.832155 Mg\n0.663705 0.931965 0.832155 Mg\n0.267244 0.534489 0.832501 Mg\n0.465511 0.732755 0.832501 Mg\n0.267244 0.732755 0.832501 Mg\n0.466674 0.533326 0.832768 Mg\n0.066651 0.533326 0.832768 Mg\n0.466674 0.933349 0.832768 Mg\n0.465299 0.132749 0.833545 Mg\n0.667450 0.132749 0.833545 Mg\n0.867251 0.332550 0.833545 Mg\n0.465299 0.332550 0.833545 Mg\n0.667450 0.534701 0.833545 Mg\n0.867251 0.534701 0.833545 Mg\n0.666666 0.333333 0.833652 Mg\n0.868802 0.131197 0.836042 Mg\n0.262395 0.131197 0.836042 Mg\n0.868802 0.737605 0.836042 Mg\n0.000000 0.000000 0.000000 Th\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Th"
],
"chemical_system": "Mg-Th",
"density": 1.8555199376612532,
"density_atomic": 0.04349650203773333,
"volume": 3448.553170318721,
"volume_molar": 13.845115073335728,
"formula_full": "Th1 Mg149",
"formula_reduced": "ThMg149",
"formula_anonymous": "AB149",
"formation_energy": 0.0049962298277745,
"spacegroup": 187
}
]
}