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"structure_string": "Mg149 Te1\n1.0\n13.773927 -7.952384 0.000000\n0.000000 15.904769 -0.000000\n-0.000000 -0.000000 15.573247\nMg Te\n149 1\ndirect\n0.797284 0.001482 -0.000000 Mg\n0.204198 0.001482 -0.000000 Mg\n0.400461 0.200231 -0.000000 Mg\n0.799769 0.200231 -0.000000 Mg\n0.600312 0.200625 -0.000000 Mg\n0.204198 0.202716 -0.000000 Mg\n0.998518 0.202715 -0.000000 Mg\n0.199644 0.399288 -0.000000 Mg\n0.799375 0.399687 -0.000000 Mg\n0.600312 0.399688 -0.000000 Mg\n0.000336 0.401362 -0.000000 Mg\n0.401026 0.401362 -0.000000 Mg\n0.598638 0.598973 -0.000000 Mg\n0.000336 0.598974 -0.000000 Mg\n0.799769 0.599539 -0.000000 Mg\n0.399704 0.600296 -0.000000 Mg\n0.200592 0.600296 -0.000000 Mg\n0.797284 0.795802 -0.000000 Mg\n0.998518 0.795803 -0.000000 Mg\n0.399704 0.799408 -0.000000 Mg\n0.199644 0.800356 -0.000000 Mg\n0.600713 0.800356 -0.000000 Mg\n0.598638 0.999664 -0.000000 Mg\n0.401026 0.999665 -0.000000 Mg\n0.666666 0.333333 0.166238 Mg\n0.666678 0.133374 0.166205 Mg\n0.466697 0.133374 0.166205 Mg\n0.466697 0.333322 0.166205 Mg\n0.866626 0.333322 0.166205 Mg\n0.666678 0.533303 0.166205 Mg\n0.866626 0.533304 0.166205 Mg\n0.266593 0.533186 0.166341 Mg\n0.466813 0.733407 0.166341 Mg\n0.266593 0.733407 0.166341 Mg\n0.266672 0.332963 0.166285 Mg\n0.066291 0.332964 0.166285 Mg\n0.066291 0.733327 0.166285 Mg\n0.667036 0.733327 0.166285 Mg\n0.667036 0.933708 0.166285 Mg\n0.266672 0.933709 0.166285 Mg\n0.466534 0.533467 0.166552 Mg\n0.066932 0.533467 0.166552 Mg\n0.466534 0.933068 0.166552 Mg\n0.266872 0.133436 0.167252 Mg\n0.866564 0.133437 0.167252 Mg\n0.866564 0.733128 0.167252 Mg\n0.067185 0.134369 0.169660 Mg\n0.067185 0.932816 0.169660 Mg\n0.865631 0.932816 0.169660 Mg\n-0.000000 0.000000 0.332676 Mg\n0.199813 0.399624 0.332679 Mg\n0.199813 0.800188 0.332679 Mg\n0.600376 0.800188 0.332679 Mg\n0.800011 0.199989 0.332895 Mg\n0.399977 0.199989 0.332895 Mg\n0.800011 0.600023 0.332895 Mg\n0.600222 0.200446 0.332907 Mg\n0.600222 0.399777 0.332907 Mg\n0.799554 0.399777 0.332907 Mg\n0.200322 0.600162 0.333005 Mg\n0.399838 0.600162 0.333005 Mg\n0.399838 0.799678 0.333005 Mg\n0.399995 -0.000014 0.333303 Mg\n0.599991 -0.000014 0.333303 Mg\n0.399995 0.400009 0.333303 Mg\n0.000014 0.400009 0.333303 Mg\n0.599991 0.600005 0.333303 Mg\n0.000014 0.600005 0.333303 Mg\n0.799854 0.000105 0.334386 Mg\n0.200252 0.000106 0.334386 Mg\n0.200252 0.200146 0.334386 Mg\n0.999894 0.200146 0.334386 Mg\n0.999894 0.799748 0.334386 Mg\n0.799854 0.799748 0.334386 Mg\n0.066495 0.132990 0.500000 Mg\n0.666532 0.133207 0.500000 Mg\n0.466677 0.133208 0.500000 Mg\n0.266895 0.133447 0.500000 Mg\n0.866552 0.133447 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.866792 0.333468 0.500000 Mg\n0.466677 0.333468 0.500000 Mg\n0.066845 0.333441 0.500000 Mg\n0.266597 0.333441 0.500000 Mg\n0.866792 0.533323 0.500000 Mg\n0.666532 0.533323 0.500000 Mg\n0.466621 0.533379 0.500000 Mg\n0.066756 0.533379 0.500000 Mg\n0.266643 0.533286 0.500000 Mg\n0.866552 0.733104 0.500000 Mg\n0.466714 0.733357 0.500000 Mg\n0.266643 0.733357 0.500000 Mg\n0.666560 0.733403 0.500000 Mg\n0.066845 0.733403 0.500000 Mg\n0.466621 0.933243 0.500000 Mg\n0.666560 0.933156 0.500000 Mg\n0.266597 0.933156 0.500000 Mg\n0.867011 0.933506 0.500000 Mg\n0.066495 0.933506 0.500000 Mg\n0.799854 0.000105 0.665614 Mg\n0.200252 0.000106 0.665614 Mg\n0.200252 0.200146 0.665614 Mg\n0.999894 0.200146 0.665614 Mg\n0.999894 0.799748 0.665614 Mg\n0.799854 0.799748 0.665614 Mg\n0.399995 -0.000014 0.666696 Mg\n0.599991 -0.000014 0.666696 Mg\n0.399995 0.400009 0.666696 Mg\n0.000014 0.400009 0.666696 Mg\n0.599991 0.600005 0.666696 Mg\n0.000014 0.600005 0.666696 Mg\n0.200322 0.600162 0.666994 Mg\n0.399838 0.600162 0.666994 Mg\n0.399838 0.799678 0.666994 Mg\n0.600222 0.200446 0.667093 Mg\n0.600222 0.399777 0.667093 Mg\n0.799554 0.399777 0.667093 Mg\n0.800011 0.199989 0.667105 Mg\n0.399977 0.199989 0.667105 Mg\n0.800011 0.600023 0.667105 Mg\n0.199813 0.399624 0.667321 Mg\n0.199813 0.800188 0.667321 Mg\n0.600376 0.800188 0.667321 Mg\n-0.000000 0.000000 0.667324 Mg\n0.067185 0.134369 0.830340 Mg\n0.067185 0.932816 0.830340 Mg\n0.865631 0.932816 0.830340 Mg\n0.266872 0.133436 0.832748 Mg\n0.866564 0.133437 0.832748 Mg\n0.866564 0.733128 0.832748 Mg\n0.466534 0.533467 0.833448 Mg\n0.066932 0.533467 0.833448 Mg\n0.466534 0.933068 0.833448 Mg\n0.266672 0.332963 0.833714 Mg\n0.066291 0.332964 0.833714 Mg\n0.066291 0.733327 0.833714 Mg\n0.667036 0.733327 0.833714 Mg\n0.667036 0.933708 0.833714 Mg\n0.266672 0.933709 0.833714 Mg\n0.266593 0.533186 0.833659 Mg\n0.466813 0.733407 0.833659 Mg\n0.266593 0.733407 0.833659 Mg\n0.666678 0.133374 0.833796 Mg\n0.466697 0.133374 0.833796 Mg\n0.466697 0.333322 0.833796 Mg\n0.866626 0.333322 0.833796 Mg\n0.666678 0.533303 0.833796 Mg\n0.866626 0.533304 0.833796 Mg\n0.666666 0.333333 0.833762 Mg\n-0.000000 0.000000 -0.000000 Te\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Te"
],
"chemical_system": "Mg-Te",
"density": 1.824758671746656,
"density_atomic": 0.04396701124454312,
"volume": 3411.6487737978086,
"volume_molar": 13.696952759661203,
"formula_full": "Mg149 Te1",
"formula_reduced": "Mg149Te",
"formula_anonymous": "AB149",
"energy": -246.20480254,
"energy_per_atom": -1.6413653502666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.78280254,
"band_gap": 0.1577000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002741,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.950000Z",
"spacegroup": 187
},
{
"id": "mp-1186599",
"created_at": "2022-09-04T14:45:24.663733Z",
"structure_string": "Nd1 Mg149\n1.0\n13.889846 -8.019310 0.000000\n-0.000000 16.038619 -0.000000\n0.000000 0.000000 15.667613\nNd Mg\n1 149\ndirect\n-0.000000 -0.000000 -0.000000 Nd\n0.600149 0.200299 -0.000000 Mg\n0.401564 0.200782 -0.000000 Mg\n0.799219 0.200782 -0.000000 Mg\n0.003398 0.206686 -0.000000 Mg\n0.203288 0.206686 -0.000000 Mg\n0.600149 0.399850 -0.000000 Mg\n0.799701 0.399850 -0.000000 Mg\n0.400383 0.400582 -0.000000 Mg\n0.000200 0.400582 -0.000000 Mg\n0.201860 0.403719 -0.000000 Mg\n0.799219 0.598435 -0.000000 Mg\n0.000200 0.599617 -0.000000 Mg\n0.599418 0.599617 -0.000000 Mg\n0.399648 0.600353 -0.000000 Mg\n0.200705 0.600353 -0.000000 Mg\n0.003398 0.796712 -0.000000 Mg\n0.793314 0.796712 -0.000000 Mg\n0.201860 0.798141 -0.000000 Mg\n0.596281 0.798141 -0.000000 Mg\n0.399648 0.799295 -0.000000 Mg\n0.793314 0.996602 -0.000000 Mg\n0.203288 0.996602 -0.000000 Mg\n0.599418 0.999800 -0.000000 Mg\n0.400383 0.999801 -0.000000 Mg\n0.263314 0.131657 0.164341 Mg\n0.868344 0.131657 0.164341 Mg\n0.868344 0.736686 0.164341 Mg\n0.666667 0.333333 0.166023 Mg\n0.465509 0.132983 0.166507 Mg\n0.667474 0.132983 0.166507 Mg\n0.867017 0.332526 0.166507 Mg\n0.465509 0.332526 0.166507 Mg\n0.667474 0.534491 0.166507 Mg\n0.867017 0.534491 0.166507 Mg\n0.466610 0.533390 0.167379 Mg\n0.066781 0.533391 0.167379 Mg\n0.466610 0.933219 0.167379 Mg\n0.267205 0.534409 0.167357 Mg\n0.267205 0.732795 0.167357 Mg\n0.465591 0.732795 0.167357 Mg\n0.068208 0.336062 0.167884 Mg\n0.267855 0.336062 0.167884 Mg\n0.068208 0.732145 0.167884 Mg\n0.663938 0.732145 0.167884 Mg\n0.663938 0.931793 0.167884 Mg\n0.267855 0.931793 0.167884 Mg\n0.068545 0.137091 0.171027 Mg\n0.068545 0.931454 0.171027 Mg\n0.862910 0.931455 0.171027 Mg\n0.800184 0.199816 0.332719 Mg\n0.399630 0.199816 0.332719 Mg\n0.800184 0.600370 0.332719 Mg\n0.599977 0.199953 0.332713 Mg\n0.800047 0.400024 0.332713 Mg\n0.599977 0.400024 0.332713 Mg\n0.200866 0.000103 0.333741 Mg\n0.799237 0.000103 0.333741 Mg\n0.999897 0.200762 0.333741 Mg\n0.200866 0.200763 0.333741 Mg\n0.799237 0.799134 0.333741 Mg\n0.999897 0.799134 0.333741 Mg\n0.599647 0.000169 0.333803 Mg\n0.400522 0.000169 0.333803 Mg\n0.400522 0.400353 0.333803 Mg\n0.999831 0.400353 0.333803 Mg\n0.999831 0.599478 0.333803 Mg\n0.599647 0.599478 0.333803 Mg\n0.400072 0.599928 0.333664 Mg\n0.199857 0.599929 0.333664 Mg\n0.400072 0.800143 0.333664 Mg\n0.200201 0.400401 0.334195 Mg\n0.200201 0.799799 0.334195 Mg\n0.599599 0.799800 0.334195 Mg\n-0.000000 -0.000000 0.334701 Mg\n0.866362 0.133637 0.500000 Mg\n0.267275 0.133638 0.500000 Mg\n0.066792 0.133584 0.500000 Mg\n0.467048 0.134256 0.500000 Mg\n0.667208 0.134257 0.500000 Mg\n0.865743 0.332792 0.500000 Mg\n0.467048 0.332792 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266752 0.333680 0.500000 Mg\n0.066929 0.333681 0.500000 Mg\n0.865743 0.532952 0.500000 Mg\n0.667208 0.532953 0.500000 Mg\n0.467005 0.532995 0.500000 Mg\n0.065990 0.532995 0.500000 Mg\n0.266796 0.533592 0.500000 Mg\n0.866362 0.732725 0.500000 Mg\n0.666319 0.733248 0.500000 Mg\n0.066929 0.733248 0.500000 Mg\n0.266796 0.733204 0.500000 Mg\n0.466408 0.733204 0.500000 Mg\n0.066792 0.933208 0.500000 Mg\n0.866417 0.933208 0.500000 Mg\n0.666319 0.933071 0.500000 Mg\n0.266752 0.933071 0.500000 Mg\n0.467005 0.934010 0.500000 Mg\n-0.000000 -0.000000 0.665299 Mg\n0.200201 0.400401 0.665805 Mg\n0.200201 0.799799 0.665805 Mg\n0.599599 0.799800 0.665805 Mg\n0.400072 0.599928 0.666336 Mg\n0.199857 0.599929 0.666336 Mg\n0.400072 0.800143 0.666336 Mg\n0.599647 0.000169 0.666197 Mg\n0.400522 0.000169 0.666197 Mg\n0.400522 0.400353 0.666197 Mg\n0.999831 0.400353 0.666197 Mg\n0.999831 0.599478 0.666197 Mg\n0.599647 0.599478 0.666197 Mg\n0.200866 0.000103 0.666259 Mg\n0.799237 0.000103 0.666259 Mg\n0.999897 0.200762 0.666259 Mg\n0.200866 0.200763 0.666259 Mg\n0.799237 0.799134 0.666259 Mg\n0.999897 0.799134 0.666259 Mg\n0.599977 0.199953 0.667287 Mg\n0.800047 0.400024 0.667287 Mg\n0.599977 0.400024 0.667287 Mg\n0.800184 0.199816 0.667281 Mg\n0.399630 0.199816 0.667281 Mg\n0.800184 0.600370 0.667281 Mg\n0.068545 0.137091 0.828972 Mg\n0.068545 0.931454 0.828972 Mg\n0.862910 0.931455 0.828972 Mg\n0.068208 0.336062 0.832116 Mg\n0.267855 0.336062 0.832116 Mg\n0.068208 0.732145 0.832116 Mg\n0.663938 0.732145 0.832116 Mg\n0.663938 0.931793 0.832116 Mg\n0.267855 0.931793 0.832116 Mg\n0.267205 0.534409 0.832643 Mg\n0.267205 0.732795 0.832643 Mg\n0.465591 0.732795 0.832643 Mg\n0.466610 0.533390 0.832621 Mg\n0.066781 0.533391 0.832621 Mg\n0.466610 0.933219 0.832621 Mg\n0.465509 0.132983 0.833493 Mg\n0.667474 0.132983 0.833493 Mg\n0.867017 0.332526 0.833493 Mg\n0.465509 0.332526 0.833493 Mg\n0.667474 0.534491 0.833493 Mg\n0.867017 0.534491 0.833493 Mg\n0.666667 0.333333 0.833977 Mg\n0.263314 0.131657 0.835659 Mg\n0.868344 0.131657 0.835659 Mg\n0.868344 0.736686 0.835659 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Nd",
"Mg"
],
"chemical_system": "Mg-Nd",
"density": 1.7915382273867435,
"density_atomic": 0.04297580515576149,
"volume": 3490.3360031613147,
"volume_molar": 14.012863140488829,
"formula_full": "Nd1 Mg149",
"formula_reduced": "NdMg149",
"formula_anonymous": "AB149",
"energy": -246.84740014,
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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -246.84740014,
"band_gap": 0.1920999999999999,
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"is_magnetic": false,
"total_magnetization": 0.0005834,
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"updated_at": "2021-11-28T01:36:55.483000Z",
"spacegroup": 187
},
{
"id": "mp-1185581",
"created_at": "2022-09-04T14:45:30.332486Z",
"structure_string": "Mg149 Cd1\n1.0\n13.776031 -7.953600 0.000000\n-0.000000 15.907198 0.000000\n0.000000 0.000000 15.591952\nMg Cd\n149 1\ndirect\n0.199451 0.000656 0.000000 Mg\n0.801206 0.000656 0.000000 Mg\n0.199451 0.198794 0.000000 Mg\n0.999344 0.198794 0.000000 Mg\n0.399564 0.199782 0.000000 Mg\n0.800218 0.199782 0.000000 Mg\n0.599931 0.199862 0.000000 Mg\n0.199601 0.399203 0.000000 Mg\n0.399853 0.399921 0.000000 Mg\n0.000068 0.399922 0.000000 Mg\n0.599931 0.400069 0.000000 Mg\n0.800138 0.400069 0.000000 Mg\n0.400046 0.599954 0.000000 Mg\n0.199908 0.599954 0.000000 Mg\n0.000068 0.600146 0.000000 Mg\n0.600079 0.600147 0.000000 Mg\n0.800218 0.600436 0.000000 Mg\n0.400046 0.800092 0.000000 Mg\n0.199601 0.800398 0.000000 Mg\n0.600797 0.800399 0.000000 Mg\n0.999344 0.800548 0.000000 Mg\n0.801206 0.800549 0.000000 Mg\n0.399853 0.999932 0.000000 Mg\n0.600079 0.999932 0.000000 Mg\n0.066393 0.132786 0.166013 Mg\n0.867214 0.933607 0.166013 Mg\n0.066393 0.933607 0.166013 Mg\n0.266370 0.332811 0.166402 Mg\n0.066442 0.332811 0.166402 Mg\n0.066442 0.733630 0.166402 Mg\n0.667189 0.733630 0.166402 Mg\n0.667189 0.933559 0.166402 Mg\n0.266370 0.933559 0.166402 Mg\n0.466821 0.133349 0.166563 Mg\n0.666528 0.133349 0.166563 Mg\n0.466821 0.333472 0.166563 Mg\n0.866651 0.333472 0.166563 Mg\n0.666528 0.533179 0.166563 Mg\n0.866651 0.533179 0.166563 Mg\n0.666666 0.333333 0.166622 Mg\n0.466644 0.533355 0.166599 Mg\n0.066710 0.533356 0.166599 Mg\n0.466644 0.933290 0.166599 Mg\n0.266573 0.533148 0.166659 Mg\n0.266573 0.733426 0.166659 Mg\n0.466852 0.733426 0.166659 Mg\n0.866344 0.133656 0.167163 Mg\n0.267313 0.133656 0.167163 Mg\n0.866344 0.732687 0.167163 Mg\n0.000000 0.000000 0.332916 Mg\n0.199817 0.999963 0.333262 Mg\n0.800147 0.999963 0.333262 Mg\n0.000037 0.199853 0.333262 Mg\n0.199817 0.199853 0.333262 Mg\n0.800147 0.800183 0.333262 Mg\n0.000037 0.800183 0.333262 Mg\n0.399873 0.000033 0.333220 Mg\n0.600161 0.000033 0.333220 Mg\n0.999967 0.399839 0.333220 Mg\n0.399873 0.399840 0.333220 Mg\n0.999967 0.600126 0.333220 Mg\n0.600161 0.600126 0.333220 Mg\n0.199957 0.399914 0.333229 Mg\n0.199957 0.800043 0.333229 Mg\n0.600085 0.800043 0.333229 Mg\n0.600007 0.200015 0.333280 Mg\n0.600007 0.399993 0.333280 Mg\n0.799985 0.399993 0.333280 Mg\n0.799980 0.200020 0.333397 Mg\n0.400039 0.200020 0.333397 Mg\n0.799980 0.599961 0.333397 Mg\n0.400004 0.599996 0.333409 Mg\n0.199993 0.599997 0.333409 Mg\n0.400004 0.800007 0.333409 Mg\n0.066635 0.133269 0.500000 Mg\n0.866692 0.133308 0.500000 Mg\n0.266616 0.133308 0.500000 Mg\n0.466750 0.133325 0.500000 Mg\n0.666576 0.133325 0.500000 Mg\n0.266709 0.333269 0.500000 Mg\n0.066560 0.333269 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.866675 0.333424 0.500000 Mg\n0.466750 0.333425 0.500000 Mg\n0.866675 0.533250 0.500000 Mg\n0.666576 0.533251 0.500000 Mg\n0.466718 0.533282 0.500000 Mg\n0.066565 0.533283 0.500000 Mg\n0.266620 0.533241 0.500000 Mg\n0.066560 0.733291 0.500000 Mg\n0.666731 0.733291 0.500000 Mg\n0.266620 0.733379 0.500000 Mg\n0.466760 0.733380 0.500000 Mg\n0.866692 0.733383 0.500000 Mg\n0.866731 0.933365 0.500000 Mg\n0.066635 0.933365 0.500000 Mg\n0.666731 0.933440 0.500000 Mg\n0.266709 0.933440 0.500000 Mg\n0.466718 0.933436 0.500000 Mg\n0.400004 0.599996 0.666591 Mg\n0.199993 0.599997 0.666591 Mg\n0.400004 0.800007 0.666591 Mg\n0.799980 0.200020 0.666603 Mg\n0.400039 0.200020 0.666603 Mg\n0.799980 0.599961 0.666603 Mg\n0.600007 0.200015 0.666720 Mg\n0.600007 0.399993 0.666720 Mg\n0.799985 0.399993 0.666720 Mg\n0.199957 0.399914 0.666770 Mg\n0.199957 0.800043 0.666770 Mg\n0.600085 0.800043 0.666770 Mg\n0.399873 0.000033 0.666780 Mg\n0.600161 0.000033 0.666780 Mg\n0.999967 0.399839 0.666780 Mg\n0.399873 0.399840 0.666780 Mg\n0.999967 0.600126 0.666780 Mg\n0.600161 0.600126 0.666780 Mg\n0.199817 0.999963 0.666738 Mg\n0.800147 0.999963 0.666738 Mg\n0.000037 0.199853 0.666738 Mg\n0.199817 0.199853 0.666738 Mg\n0.800147 0.800183 0.666738 Mg\n0.000037 0.800183 0.666738 Mg\n0.000000 0.000000 0.667084 Mg\n0.866344 0.133656 0.832837 Mg\n0.267313 0.133656 0.832837 Mg\n0.866344 0.732687 0.832837 Mg\n0.266573 0.533148 0.833341 Mg\n0.266573 0.733426 0.833341 Mg\n0.466852 0.733426 0.833341 Mg\n0.466644 0.533355 0.833401 Mg\n0.066710 0.533356 0.833401 Mg\n0.466644 0.933290 0.833401 Mg\n0.666666 0.333333 0.833378 Mg\n0.466821 0.133349 0.833437 Mg\n0.666528 0.133349 0.833437 Mg\n0.466821 0.333472 0.833437 Mg\n0.866651 0.333472 0.833437 Mg\n0.666528 0.533179 0.833437 Mg\n0.866651 0.533179 0.833437 Mg\n0.266370 0.332811 0.833598 Mg\n0.066442 0.332811 0.833598 Mg\n0.066442 0.733630 0.833598 Mg\n0.667189 0.733630 0.833598 Mg\n0.667189 0.933559 0.833598 Mg\n0.266370 0.933559 0.833598 Mg\n0.066393 0.132786 0.833987 Mg\n0.867214 0.933607 0.833987 Mg\n0.066393 0.933607 0.833987 Mg\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 1.8146312055263185,
"density_atomic": 0.04390085430829865,
"volume": 3416.7900001810503,
"volume_molar": 13.717593552300475,
"formula_full": "Mg149 Cd1",
"formula_reduced": "Mg149Cd",
"formula_anonymous": "AB149",
"energy": -243.7273635,
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"total_magnetization": 0.0007513,
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"updated_at": "2021-11-28T01:36:58.743000Z",
"spacegroup": 187
},
{
"id": "mp-1218540",
"created_at": "2022-09-04T14:46:22.241448Z",
"structure_string": "Sr2 Ca8 Al20 Si20 O100\n1.0\n8.931339 0.000000 0.000000\n4.454867 13.421789 0.000000\n4.413247 3.239712 14.383029\nSr Ca Al Si O\n2 8 20 20 100\ndirect\n0.430271 0.250042 0.547792 Sr\n0.830312 0.250049 0.747735 Sr\n0.362594 0.749866 0.851546 Ca\n0.762735 0.749933 0.051444 Ca\n0.162766 0.749963 0.251200 Ca\n0.562791 0.749999 0.451084 Ca\n0.962688 0.749930 0.651336 Ca\n0.237256 0.250060 0.948863 Ca\n0.637119 0.250064 0.148620 Ca\n0.037703 0.250068 0.348029 Ca\n0.599354 0.501594 0.800315 Al\n0.198692 0.501847 0.600029 Al\n0.799752 0.500373 0.399579 Al\n0.400095 0.500042 0.199754 Al\n0.000326 0.500089 0.000120 Al\n0.000053 0.999640 0.499746 Al\n0.600150 0.999964 0.299763 Al\n0.200397 0.999897 0.100123 Al\n0.800600 0.998434 0.900988 Al\n0.400214 0.998132 0.700741 Al\n0.099379 0.500417 0.800282 Al\n0.499924 0.499994 0.000184 Al\n0.900425 0.500131 0.199850 Al\n0.299966 0.501747 0.398956 Al\n0.698938 0.502069 0.599196 Al\n0.299703 0.999579 0.900470 Al\n0.699934 0.999987 0.100177 Al\n0.100550 0.999870 0.299865 Al\n0.501378 0.998246 0.499690 Al\n0.900605 0.997957 0.699979 Al\n0.428608 0.370567 0.728634 Si\n0.030084 0.370620 0.525510 Si\n0.632525 0.369712 0.325614 Si\n0.231319 0.368949 0.127343 Si\n0.830839 0.369688 0.928777 Si\n0.273766 0.868590 0.624905 Si\n0.873763 0.868808 0.424885 Si\n0.473735 0.869052 0.225046 Si\n0.073646 0.868626 0.025348 Si\n0.673613 0.868498 0.825303 Si\n0.368532 0.631387 0.672759 Si\n0.968485 0.631462 0.472341 Si\n0.568722 0.631323 0.272358 Si\n0.168969 0.630901 0.072667 Si\n0.768679 0.631130 0.872812 Si\n0.524983 0.129488 0.776858 Si\n0.126603 0.129416 0.573743 Si\n0.728276 0.130341 0.373477 Si\n0.326447 0.131092 0.174905 Si\n0.926577 0.130348 0.976659 Si\n0.992567 0.107603 0.669350 O\n0.593150 0.108608 0.468667 O\n0.187962 0.113389 0.270043 O\n0.787745 0.113346 0.071304 O\n0.387333 0.112361 0.872037 O\n0.921110 0.613290 0.784645 O\n0.520528 0.613776 0.584561 O\n0.121123 0.613783 0.384406 O\n0.721708 0.613482 0.184460 O\n0.321423 0.613360 0.984503 O\n0.811625 0.886274 0.730089 O\n0.412171 0.886205 0.529927 O\n0.012556 0.886557 0.329845 O\n0.612150 0.886665 0.129890 O\n0.211712 0.886680 0.929997 O\n0.878708 0.392389 0.612400 O\n0.480048 0.391401 0.412129 O\n0.078721 0.386586 0.215433 O\n0.678476 0.386642 0.016659 O\n0.277244 0.387636 0.816988 O\n0.072896 0.440906 0.711453 O\n0.672826 0.440909 0.511575 O\n0.273143 0.440715 0.311521 O\n0.873309 0.440632 0.111536 O\n0.473122 0.440749 0.911493 O\n0.574339 0.939843 0.612376 O\n0.174766 0.940284 0.412108 O\n0.774404 0.940568 0.212187 O\n0.374559 0.940272 0.012456 O\n0.974260 0.939792 0.812472 O\n0.726185 0.560147 0.688385 O\n0.326210 0.560142 0.488302 O\n0.927085 0.559654 0.288206 O\n0.526920 0.559389 0.088418 O\n0.126826 0.559716 0.888552 O\n0.225646 0.059113 0.787795 O\n0.825580 0.059136 0.587921 O\n0.425753 0.059344 0.387783 O\n0.025857 0.059399 0.187761 O\n0.625781 0.059268 0.987761 O\n0.255232 0.750017 0.647684 O\n0.855396 0.750173 0.447718 O\n0.455337 0.750269 0.247664 O\n0.055583 0.749830 0.047643 O\n0.655564 0.749905 0.847591 O\n0.535920 0.249961 0.751911 O\n0.135015 0.249967 0.553494 O\n0.742897 0.249962 0.352971 O\n0.344831 0.249954 0.152285 O\n0.943766 0.249961 0.951726 O\n0.565990 0.432553 0.714187 O\n0.167224 0.432530 0.512428 O\n0.766825 0.433597 0.312209 O\n0.364723 0.433781 0.113128 O\n0.965647 0.433636 0.914022 O\n0.088251 0.932572 0.612759 O\n0.688216 0.932549 0.412780 O\n0.288073 0.933754 0.213370 O\n0.887549 0.932557 0.014366 O\n0.487488 0.932657 0.814348 O\n0.233533 0.567367 0.687374 O\n0.834283 0.567489 0.485750 O\n0.434202 0.567564 0.285767 O\n0.035043 0.566301 0.086832 O\n0.633559 0.567441 0.887381 O\n0.712110 0.067387 0.787206 O\n0.313202 0.067444 0.585420 O\n0.913722 0.066341 0.385631 O\n0.511749 0.066170 0.186632 O\n0.112500 0.066344 0.987473 O\n0.766229 0.388577 0.834484 O\n0.365168 0.389324 0.633936 O\n0.967702 0.384948 0.431355 O\n0.568303 0.384305 0.231996 O\n0.167385 0.384311 0.033158 O\n0.924813 0.884538 0.513033 O\n0.525054 0.884432 0.313160 O\n0.125447 0.884312 0.113192 O\n0.725202 0.884023 0.913233 O\n0.324731 0.884117 0.713114 O\n0.032112 0.615840 0.566760 O\n0.632284 0.615526 0.366820 O\n0.232588 0.615584 0.166901 O\n0.832928 0.615698 0.966920 O\n0.432327 0.616010 0.766881 O\n0.877028 0.111405 0.889948 O\n0.476597 0.110669 0.689693 O\n0.075645 0.115028 0.485332 O\n0.675772 0.115669 0.285706 O\n0.274821 0.115670 0.086897 O\n0.692792 0.749911 0.636019 O\n0.292824 0.749937 0.435986 O\n0.892784 0.749880 0.235965 O\n0.492738 0.749960 0.035985 O\n0.092826 0.749876 0.835996 O\n0.118391 0.250091 0.764562 O\n0.718085 0.250081 0.565624 O\n0.306957 0.250068 0.364864 O\n0.907291 0.250090 0.164129 O\n0.507378 0.250100 0.963806 O\n",
"nsites": 150,
"nelements": 5,
"elements": [
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"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si-Sr",
"density": 3.079172806532128,
"density_atomic": 0.08699893214458196,
"volume": 1724.1590937083884,
"volume_molar": 6.92208583663063,
"formula_full": "Sr2 Ca8 Al20 Si20 O100",
"formula_reduced": "SrCa4Al10(SiO5)10",
"formula_anonymous": "AB4C10D10E50",
"energy": -1092.69894385,
"energy_per_atom": -7.2846596256666665,
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"formation_energy": null,
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"energy_uncorrected": -1023.99894385,
"band_gap": 0.0,
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"total_magnetization": 0.078857,
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"updated_at": "2021-11-28T01:37:32.232000Z",
"spacegroup": 1
},
{
"id": "mp-1186994",
"created_at": "2022-09-04T14:46:25.419974Z",
"structure_string": "Pr1 Mg149\n1.0\n13.836769 -7.988666 -0.000000\n-0.000000 15.977331 0.000000\n0.000000 -0.000000 15.610495\nPr Mg\n1 149\ndirect\n0.000000 -0.000000 -0.000000 Pr\n0.600094 0.200189 0.000000 Mg\n0.799202 0.200798 0.000000 Mg\n0.401597 0.200798 0.000000 Mg\n0.003491 0.206993 0.000000 Mg\n0.203503 0.206994 0.000000 Mg\n0.799811 0.399906 -0.000000 Mg\n0.600094 0.399906 -0.000000 Mg\n0.400420 0.400638 0.000000 Mg\n0.000218 0.400638 0.000000 Mg\n0.201862 0.403725 0.000000 Mg\n0.799202 0.598403 -0.000000 Mg\n0.000218 0.599580 -0.000000 Mg\n0.599362 0.599581 0.000000 Mg\n0.399654 0.600347 -0.000000 Mg\n0.200694 0.600347 -0.000000 Mg\n0.793006 0.796497 -0.000000 Mg\n0.003491 0.796497 0.000000 Mg\n0.201862 0.798137 0.000000 Mg\n0.596275 0.798138 -0.000000 Mg\n0.399654 0.799306 -0.000000 Mg\n0.203503 0.996510 -0.000000 Mg\n0.793006 0.996510 -0.000000 Mg\n0.599362 0.999781 0.000000 Mg\n0.400420 0.999781 0.000000 Mg\n0.868483 0.131516 0.164291 Mg\n0.263033 0.131517 0.164291 Mg\n0.868483 0.736967 0.164291 Mg\n0.666667 0.333333 0.166094 Mg\n0.667474 0.132885 0.166485 Mg\n0.465410 0.132885 0.166485 Mg\n0.465410 0.332526 0.166485 Mg\n0.867115 0.332526 0.166485 Mg\n0.667474 0.534590 0.166485 Mg\n0.867115 0.534590 0.166485 Mg\n0.466634 0.533366 0.167371 Mg\n0.066733 0.533367 0.167371 Mg\n0.466634 0.933267 0.167371 Mg\n0.267205 0.534411 0.167405 Mg\n0.267205 0.732794 0.167405 Mg\n0.465589 0.732795 0.167405 Mg\n0.068149 0.336170 0.167876 Mg\n0.268019 0.336170 0.167876 Mg\n0.663830 0.731980 0.167876 Mg\n0.068149 0.731980 0.167876 Mg\n0.268019 0.931850 0.167876 Mg\n0.663830 0.931851 0.167876 Mg\n0.068616 0.137232 0.171233 Mg\n0.068616 0.931384 0.171233 Mg\n0.862768 0.931384 0.171233 Mg\n0.800164 0.199836 0.332740 Mg\n0.399673 0.199836 0.332740 Mg\n0.800164 0.600327 0.332740 Mg\n0.600010 0.200020 0.332789 Mg\n0.799980 0.399990 0.332789 Mg\n0.600010 0.399990 0.332789 Mg\n0.400506 0.000184 0.333778 Mg\n0.599677 0.000184 0.333778 Mg\n0.400506 0.400323 0.333778 Mg\n0.999816 0.400324 0.333778 Mg\n0.999816 0.599493 0.333778 Mg\n0.599677 0.599494 0.333778 Mg\n0.200856 0.000135 0.333800 Mg\n0.799279 0.000136 0.333800 Mg\n0.999864 0.200720 0.333800 Mg\n0.200856 0.200721 0.333800 Mg\n0.799279 0.799144 0.333800 Mg\n0.999864 0.799144 0.333800 Mg\n0.400033 0.599967 0.333775 Mg\n0.199934 0.599968 0.333775 Mg\n0.400033 0.800067 0.333775 Mg\n0.200231 0.400462 0.334182 Mg\n0.200231 0.799769 0.334182 Mg\n0.599538 0.799769 0.334182 Mg\n0.000000 -0.000000 0.334610 Mg\n0.866433 0.133567 0.500000 Mg\n0.267134 0.133567 0.500000 Mg\n0.066783 0.133565 0.500000 Mg\n0.467093 0.134284 0.500000 Mg\n0.667191 0.134284 0.500000 Mg\n0.467093 0.332809 0.500000 Mg\n0.865716 0.332809 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266793 0.333643 0.500000 Mg\n0.066850 0.333643 0.500000 Mg\n0.667191 0.532906 0.500000 Mg\n0.865716 0.532907 0.500000 Mg\n0.466970 0.533030 0.500000 Mg\n0.066060 0.533030 0.500000 Mg\n0.266768 0.533536 0.500000 Mg\n0.866433 0.732867 0.500000 Mg\n0.066850 0.733207 0.500000 Mg\n0.666357 0.733207 0.500000 Mg\n0.266768 0.733232 0.500000 Mg\n0.466464 0.733232 0.500000 Mg\n0.066783 0.933217 0.500000 Mg\n0.866435 0.933217 0.500000 Mg\n0.266793 0.933149 0.500000 Mg\n0.666357 0.933149 0.500000 Mg\n0.466970 0.933939 0.500000 Mg\n0.000000 -0.000000 0.665389 Mg\n0.200231 0.400462 0.665818 Mg\n0.200231 0.799769 0.665818 Mg\n0.599538 0.799769 0.665818 Mg\n0.400033 0.599967 0.666225 Mg\n0.199934 0.599968 0.666225 Mg\n0.400033 0.800067 0.666225 Mg\n0.200856 0.000135 0.666200 Mg\n0.799279 0.000136 0.666200 Mg\n0.999864 0.200720 0.666200 Mg\n0.200856 0.200721 0.666200 Mg\n0.799279 0.799144 0.666200 Mg\n0.999864 0.799144 0.666200 Mg\n0.400506 0.000184 0.666223 Mg\n0.599677 0.000184 0.666223 Mg\n0.400506 0.400323 0.666223 Mg\n0.999816 0.400324 0.666223 Mg\n0.999816 0.599493 0.666223 Mg\n0.599677 0.599494 0.666223 Mg\n0.600010 0.200020 0.667211 Mg\n0.799980 0.399990 0.667211 Mg\n0.600010 0.399990 0.667211 Mg\n0.800164 0.199836 0.667259 Mg\n0.399673 0.199836 0.667259 Mg\n0.800164 0.600327 0.667259 Mg\n0.068616 0.137232 0.828767 Mg\n0.068616 0.931384 0.828767 Mg\n0.862768 0.931384 0.828767 Mg\n0.068149 0.336170 0.832125 Mg\n0.268019 0.336170 0.832125 Mg\n0.663830 0.731980 0.832125 Mg\n0.068149 0.731980 0.832125 Mg\n0.268019 0.931850 0.832125 Mg\n0.663830 0.931851 0.832125 Mg\n0.267205 0.534411 0.832595 Mg\n0.267205 0.732794 0.832595 Mg\n0.465589 0.732795 0.832595 Mg\n0.466634 0.533366 0.832630 Mg\n0.066733 0.533367 0.832630 Mg\n0.466634 0.933267 0.832630 Mg\n0.667474 0.132885 0.833515 Mg\n0.465410 0.132885 0.833515 Mg\n0.465410 0.332526 0.833515 Mg\n0.867115 0.332526 0.833515 Mg\n0.667474 0.534590 0.833515 Mg\n0.867115 0.534590 0.833515 Mg\n0.666667 0.333333 0.833906 Mg\n0.868483 0.131516 0.835709 Mg\n0.263033 0.131517 0.835709 Mg\n0.868483 0.736967 0.835709 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Pr",
"Mg"
],
"chemical_system": "Mg-Pr",
"density": 1.8103102063397458,
"density_atomic": 0.04346459741995506,
"volume": 3451.084535551994,
"volume_molar": 13.85527789850222,
"formula_full": "Pr1 Mg149",
"formula_reduced": "PrMg149",
"formula_anonymous": "AB149",
"energy": -246.79825056,
"energy_per_atom": -1.6453216704,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.79825056,
"band_gap": 0.1735999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0054733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.988000Z",
"spacegroup": 187
},
{
"id": "mp-1185589",
"created_at": "2022-09-04T14:46:26.807921Z",
"structure_string": "Mg149 Nb1\n1.0\n13.802107 -7.968792 0.000005\n-0.000121 15.937375 -0.000006\n0.000003 -0.000006 15.603437\nMg Nb\n149 1\ndirect\n0.602506 0.000371 0.000001 Mg\n0.397864 0.000370 0.000000 Mg\n0.194419 0.194555 0.000001 Mg\n0.000131 0.194552 0.999998 Mg\n0.599727 0.199455 0.999998 Mg\n0.399877 0.199935 1.000000 Mg\n0.800059 0.199937 0.999999 Mg\n0.397864 0.397492 0.999999 Mg\n0.999628 0.397490 0.999999 Mg\n0.199675 0.399350 0.999999 Mg\n0.800546 0.400276 0.999996 Mg\n0.599726 0.400274 -0.000001 Mg\n0.199772 0.599886 0.000001 Mg\n0.400111 0.599887 0.000002 Mg\n0.800065 0.600126 0.000001 Mg\n0.602508 0.602136 0.000000 Mg\n0.999630 0.602135 0.000000 Mg\n0.199677 0.800326 -0.000000 Mg\n0.600649 0.800326 0.999999 Mg\n0.400111 0.800226 0.000000 Mg\n0.000136 0.805583 0.000002 Mg\n0.805450 0.805581 -0.000002 Mg\n0.194421 0.999868 0.000001 Mg\n0.805451 0.999868 0.000001 Mg\n0.064962 0.129921 0.161632 Mg\n0.870080 0.935041 0.161633 Mg\n0.064960 0.935040 0.161633 Mg\n0.266963 0.133482 0.165891 Mg\n0.866518 0.133480 0.165888 Mg\n0.866524 0.733043 0.165891 Mg\n0.066604 0.533303 0.166382 Mg\n0.466697 0.533304 0.166382 Mg\n0.466696 0.933393 0.166382 Mg\n0.266089 0.333196 0.166433 Mg\n0.067110 0.333201 0.166433 Mg\n0.666799 0.733908 0.166432 Mg\n0.067112 0.733912 0.166433 Mg\n0.666797 0.932887 0.166431 Mg\n0.266089 0.932891 0.166432 Mg\n0.666667 0.333334 0.166448 Mg\n0.666909 0.133320 0.166714 Mg\n0.466414 0.133321 0.166712 Mg\n0.466415 0.333093 0.166712 Mg\n0.866680 0.333092 0.166714 Mg\n0.866682 0.533589 0.166714 Mg\n0.666907 0.533590 0.166715 Mg\n0.266814 0.533630 0.166810 Mg\n0.466373 0.733188 0.166808 Mg\n0.266814 0.733187 0.166809 Mg\n0.199202 0.199503 0.331488 Mg\n0.000297 0.199503 0.331489 Mg\n0.000297 0.800795 0.331489 Mg\n0.800498 0.800795 0.331490 Mg\n0.199206 0.999706 0.331488 Mg\n0.800497 0.999701 0.331485 Mg\n0.600271 0.999961 0.333088 Mg\n0.399690 0.999962 0.333089 Mg\n0.000038 0.399730 0.333087 Mg\n0.399694 0.399728 0.333090 Mg\n0.600272 0.600310 0.333090 Mg\n0.000037 0.600307 0.333089 Mg\n0.599893 0.199788 0.333153 Mg\n0.599895 0.400107 0.333152 Mg\n0.800210 0.400105 0.333154 Mg\n0.999999 -0.000002 0.333581 Mg\n0.399797 0.199899 0.333465 Mg\n0.800103 0.199899 0.333468 Mg\n0.800102 0.600199 0.333470 Mg\n0.200150 0.400303 0.333716 Mg\n0.599697 0.799850 0.333719 Mg\n0.200152 0.799851 0.333717 Mg\n0.400022 0.599978 0.333581 Mg\n0.199958 0.599978 0.333582 Mg\n0.400019 0.800041 0.333581 Mg\n0.266274 0.133139 0.500001 Mg\n0.866864 0.133134 0.500000 Mg\n0.066654 0.133318 0.499999 Mg\n0.466926 0.133991 0.500002 Mg\n0.667064 0.133992 0.500000 Mg\n0.266511 0.332843 0.500000 Mg\n0.066328 0.332838 0.500000 Mg\n0.466927 0.332935 0.499999 Mg\n0.866009 0.332937 0.500001 Mg\n0.666667 0.333331 0.500000 Mg\n0.667064 0.533071 0.500001 Mg\n0.866013 0.533073 0.500002 Mg\n0.467188 0.532812 0.500002 Mg\n0.065623 0.532813 0.499999 Mg\n0.266469 0.532933 0.499999 Mg\n0.066331 0.733491 0.499999 Mg\n0.667160 0.733487 0.500000 Mg\n0.467069 0.733533 0.500002 Mg\n0.266464 0.733534 0.500001 Mg\n0.866865 0.733731 0.500001 Mg\n0.866685 0.933343 0.500003 Mg\n0.066660 0.933339 0.500000 Mg\n0.266510 0.933672 0.500001 Mg\n0.667160 0.933668 0.499999 Mg\n0.467187 0.934377 0.500001 Mg\n0.400019 0.599975 0.666420 Mg\n0.199958 0.599980 0.666420 Mg\n0.400022 0.800043 0.666417 Mg\n0.200153 0.400303 0.666282 Mg\n0.599696 0.799850 0.666283 Mg\n0.200153 0.799849 0.666286 Mg\n0.399794 0.199898 0.666531 Mg\n0.800103 0.199902 0.666532 Mg\n0.800102 0.600200 0.666532 Mg\n0.999999 0.999998 0.666415 Mg\n0.599893 0.199787 0.666844 Mg\n0.599896 0.400106 0.666845 Mg\n0.800212 0.400107 0.666846 Mg\n0.600272 0.999964 0.666911 Mg\n0.399694 0.999965 0.666911 Mg\n0.000035 0.399726 0.666910 Mg\n0.399695 0.399732 0.666911 Mg\n0.600270 0.600306 0.666910 Mg\n0.000036 0.600305 0.666913 Mg\n0.199205 0.199500 0.668509 Mg\n0.000297 0.199500 0.668514 Mg\n0.000294 0.800796 0.668511 Mg\n0.800497 0.800793 0.668512 Mg\n0.199208 0.999706 0.668512 Mg\n0.800496 0.999703 0.668511 Mg\n0.266817 0.533630 0.833190 Mg\n0.466372 0.733186 0.833191 Mg\n0.266813 0.733186 0.833191 Mg\n0.666906 0.133317 0.833287 Mg\n0.466412 0.133319 0.833286 Mg\n0.466414 0.333095 0.833288 Mg\n0.866682 0.333097 0.833286 Mg\n0.866683 0.533590 0.833284 Mg\n0.666907 0.533587 0.833285 Mg\n0.666667 0.333333 0.833553 Mg\n0.266091 0.333199 0.833568 Mg\n0.067110 0.333204 0.833570 Mg\n0.666798 0.733909 0.833566 Mg\n0.067108 0.733905 0.833566 Mg\n0.666797 0.932890 0.833565 Mg\n0.266093 0.932889 0.833568 Mg\n0.066606 0.533304 0.833618 Mg\n0.466695 0.533300 0.833618 Mg\n0.466695 0.933393 0.833619 Mg\n0.266960 0.133482 0.834108 Mg\n0.866519 0.133478 0.834107 Mg\n0.866521 0.733040 0.834106 Mg\n0.064961 0.129920 0.838364 Mg\n0.870080 0.935041 0.838366 Mg\n0.064964 0.935044 0.838366 Mg\n0.999985 0.999990 0.000006 Nb\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Nb"
],
"chemical_system": "Mg-Nb",
"density": 1.7970143029644023,
"density_atomic": 0.04370294558908179,
"volume": 3432.262928233244,
"volume_molar": 13.779713652766915,
"formula_full": "Mg149 Nb1",
"formula_reduced": "Mg149Nb",
"formula_anonymous": "AB149",
"energy": -251.01078095,
"energy_per_atom": -1.6734052063333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.01078095,
"band_gap": 0.1198999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.3354901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.140000Z",
"spacegroup": 187
},
{
"id": "mp-1185591",
"created_at": "2022-09-04T14:46:26.855553Z",
"structure_string": "Mg149 Ag1\n1.0\n13.759984 -7.944334 -0.000000\n0.000000 15.888669 0.000000\n0.000000 0.000000 15.596628\nMg Ag\n149 1\ndirect\n0.804335 0.000995 -0.000000 Mg\n0.196661 0.000995 -0.000000 Mg\n0.999005 0.195665 0.000000 Mg\n0.196661 0.195665 0.000000 Mg\n0.398821 0.199410 0.000000 Mg\n0.800589 0.199411 0.000000 Mg\n0.599861 0.199723 -0.000000 Mg\n0.199193 0.398388 0.000000 Mg\n0.000039 0.399281 -0.000000 Mg\n0.399242 0.399281 0.000000 Mg\n0.599861 0.400139 0.000000 Mg\n0.800277 0.400139 0.000000 Mg\n0.400079 0.599921 -0.000000 Mg\n0.199841 0.599921 -0.000000 Mg\n0.000039 0.600759 0.000000 Mg\n0.600719 0.600759 0.000000 Mg\n0.800589 0.601179 0.000000 Mg\n0.400079 0.800158 -0.000000 Mg\n0.601611 0.800806 0.000000 Mg\n0.199193 0.800806 -0.000000 Mg\n0.999005 0.803340 0.000000 Mg\n0.804335 0.803340 -0.000000 Mg\n0.600719 0.999961 0.000000 Mg\n0.399242 0.999961 0.000000 Mg\n0.065468 0.130936 0.163331 Mg\n0.869064 0.934532 0.163331 Mg\n0.065468 0.934532 0.163331 Mg\n0.066309 0.332095 0.166123 Mg\n0.265786 0.332095 0.166123 Mg\n0.066309 0.734214 0.166123 Mg\n0.667905 0.734214 0.166123 Mg\n0.265786 0.933691 0.166123 Mg\n0.667905 0.933692 0.166123 Mg\n0.066652 0.533325 0.166478 Mg\n0.466675 0.533325 0.166478 Mg\n0.466675 0.933348 0.166478 Mg\n0.466938 0.133443 0.166576 Mg\n0.666504 0.133443 0.166576 Mg\n0.466938 0.333495 0.166576 Mg\n0.866557 0.333495 0.166576 Mg\n0.666504 0.533061 0.166576 Mg\n0.866557 0.533061 0.166576 Mg\n0.266435 0.532869 0.166509 Mg\n0.467130 0.733565 0.166509 Mg\n0.266435 0.733565 0.166509 Mg\n0.666667 0.333333 0.166606 Mg\n0.267587 0.133793 0.167245 Mg\n0.866207 0.133793 0.167245 Mg\n0.866207 0.732413 0.167245 Mg\n0.000000 0.000000 0.332057 Mg\n0.800367 0.999810 0.332649 Mg\n0.199442 0.999810 0.332649 Mg\n0.199442 0.199632 0.332649 Mg\n0.000190 0.199632 0.332649 Mg\n0.800367 0.800557 0.332649 Mg\n0.000190 0.800558 0.332649 Mg\n0.600236 0.000002 0.333103 Mg\n0.399767 0.000002 0.333103 Mg\n0.399767 0.399764 0.333103 Mg\n-0.000002 0.399764 0.333103 Mg\n-0.000002 0.600234 0.333103 Mg\n0.600236 0.600234 0.333103 Mg\n0.199972 0.399942 0.333204 Mg\n0.600057 0.800029 0.333204 Mg\n0.199972 0.800029 0.333204 Mg\n0.599962 0.199925 0.333343 Mg\n0.599962 0.400038 0.333343 Mg\n0.800075 0.400038 0.333343 Mg\n0.399934 0.199967 0.333454 Mg\n0.800033 0.199968 0.333454 Mg\n0.800033 0.600066 0.333454 Mg\n0.400016 0.599984 0.333424 Mg\n0.199968 0.599984 0.333424 Mg\n0.400016 0.800032 0.333424 Mg\n0.066632 0.133264 0.500000 Mg\n0.266553 0.133277 0.500000 Mg\n0.866723 0.133277 0.500000 Mg\n0.466847 0.133430 0.500000 Mg\n0.666584 0.133430 0.500000 Mg\n0.066501 0.333130 0.500000 Mg\n0.266630 0.333131 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466847 0.333416 0.500000 Mg\n0.866570 0.333416 0.500000 Mg\n0.666584 0.533152 0.500000 Mg\n0.866570 0.533152 0.500000 Mg\n0.066538 0.533268 0.500000 Mg\n0.466731 0.533268 0.500000 Mg\n0.266605 0.533210 0.500000 Mg\n0.066501 0.733370 0.500000 Mg\n0.666870 0.733371 0.500000 Mg\n0.266605 0.733395 0.500000 Mg\n0.466790 0.733395 0.500000 Mg\n0.866723 0.733447 0.500000 Mg\n0.066632 0.933368 0.500000 Mg\n0.866735 0.933368 0.500000 Mg\n0.466731 0.933461 0.500000 Mg\n0.266630 0.933499 0.500000 Mg\n0.666870 0.933499 0.500000 Mg\n0.400016 0.599984 0.666576 Mg\n0.199968 0.599984 0.666576 Mg\n0.400016 0.800032 0.666576 Mg\n0.399934 0.199967 0.666546 Mg\n0.800033 0.199968 0.666546 Mg\n0.800033 0.600066 0.666546 Mg\n0.599962 0.199925 0.666657 Mg\n0.599962 0.400038 0.666657 Mg\n0.800075 0.400038 0.666657 Mg\n0.199972 0.399942 0.666796 Mg\n0.600057 0.800029 0.666796 Mg\n0.199972 0.800029 0.666796 Mg\n0.600236 0.000002 0.666897 Mg\n0.399767 0.000002 0.666897 Mg\n0.399767 0.399764 0.666897 Mg\n-0.000002 0.399764 0.666897 Mg\n-0.000002 0.600234 0.666897 Mg\n0.600236 0.600234 0.666897 Mg\n0.800367 0.999810 0.667351 Mg\n0.199442 0.999810 0.667351 Mg\n0.199442 0.199632 0.667351 Mg\n0.000190 0.199632 0.667351 Mg\n0.800367 0.800557 0.667351 Mg\n0.000190 0.800558 0.667351 Mg\n0.000000 0.000000 0.667942 Mg\n0.267587 0.133793 0.832755 Mg\n0.866207 0.133793 0.832755 Mg\n0.866207 0.732413 0.832755 Mg\n0.666667 0.333333 0.833394 Mg\n0.266435 0.532869 0.833491 Mg\n0.467130 0.733565 0.833491 Mg\n0.266435 0.733565 0.833491 Mg\n0.466938 0.133443 0.833424 Mg\n0.666504 0.133443 0.833424 Mg\n0.466938 0.333495 0.833424 Mg\n0.866557 0.333495 0.833424 Mg\n0.666504 0.533061 0.833424 Mg\n0.866557 0.533061 0.833424 Mg\n0.066652 0.533325 0.833522 Mg\n0.466675 0.533325 0.833522 Mg\n0.466675 0.933348 0.833522 Mg\n0.066309 0.332095 0.833877 Mg\n0.265786 0.332095 0.833877 Mg\n0.066309 0.734214 0.833877 Mg\n0.667905 0.734214 0.833877 Mg\n0.265786 0.933691 0.833877 Mg\n0.667905 0.933692 0.833877 Mg\n0.065468 0.130936 0.836668 Mg\n0.869064 0.934532 0.836668 Mg\n0.065468 0.934532 0.836668 Mg\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Ag"
],
"chemical_system": "Ag-Mg",
"density": 1.8161085182511623,
"density_atomic": 0.04399011513483129,
"volume": 3409.8569540053395,
"volume_molar": 13.689759032323332,
"formula_full": "Mg149 Ag1",
"formula_reduced": "Mg149Ag",
"formula_anonymous": "AB149",
"energy": -245.61912674,
"energy_per_atom": -1.6374608449333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.61912674,
"band_gap": 0.5664000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0032837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.975000Z",
"spacegroup": 187
},
{
"id": "mp-1185570",
"created_at": "2022-09-04T14:45:56.625699Z",
"structure_string": "Mg149 Pb1\n1.0\n13.804672 -7.970134 0.000000\n0.000000 15.940270 -0.000000\n0.000000 0.000000 15.556932\nMg Pb\n149 1\ndirect\n0.203168 0.000686 -0.000000 Mg\n0.797518 0.000686 -0.000000 Mg\n0.799788 0.200212 -0.000000 Mg\n0.400425 0.200212 -0.000000 Mg\n0.600070 0.200140 -0.000000 Mg\n0.999314 0.202482 -0.000000 Mg\n0.203168 0.202482 -0.000000 Mg\n0.199893 0.399787 -0.000000 Mg\n0.600070 0.399929 -0.000000 Mg\n0.799860 0.399930 -0.000000 Mg\n0.400744 0.400850 -0.000000 Mg\n0.000105 0.400850 -0.000000 Mg\n0.599150 0.599256 -0.000000 Mg\n0.000105 0.599256 -0.000000 Mg\n0.799788 0.599575 -0.000000 Mg\n0.400015 0.599985 -0.000000 Mg\n0.199970 0.599985 -0.000000 Mg\n0.999314 0.796832 -0.000000 Mg\n0.797518 0.796833 -0.000000 Mg\n0.400015 0.800030 -0.000000 Mg\n0.199893 0.800106 -0.000000 Mg\n0.600212 0.800107 -0.000000 Mg\n0.400744 0.999895 -0.000000 Mg\n0.599150 0.999895 -0.000000 Mg\n0.466797 0.133322 0.166486 Mg\n0.666525 0.133323 0.166486 Mg\n0.466797 0.333475 0.166486 Mg\n0.866677 0.333475 0.166486 Mg\n0.866677 0.533203 0.166486 Mg\n0.666525 0.533203 0.166486 Mg\n0.666666 0.333333 0.166674 Mg\n0.066520 0.333437 0.166592 Mg\n0.266918 0.333437 0.166592 Mg\n0.066520 0.733083 0.166592 Mg\n0.666563 0.733083 0.166592 Mg\n0.666563 0.933480 0.166592 Mg\n0.266918 0.933481 0.166592 Mg\n0.266664 0.533329 0.166772 Mg\n0.266664 0.733335 0.166772 Mg\n0.466670 0.733335 0.166772 Mg\n0.466592 0.533408 0.166647 Mg\n0.066817 0.533409 0.166647 Mg\n0.466592 0.933183 0.166647 Mg\n0.866390 0.133610 0.167157 Mg\n0.267219 0.133610 0.167157 Mg\n0.866390 0.732781 0.167157 Mg\n0.067465 0.134930 0.169277 Mg\n0.865070 0.932535 0.169277 Mg\n0.067465 0.932535 0.169277 Mg\n0.199958 0.399915 0.333128 Mg\n0.600086 0.800042 0.333128 Mg\n0.199958 0.800042 0.333128 Mg\n0.400222 0.200111 0.333196 Mg\n0.799889 0.200111 0.333196 Mg\n0.799889 0.599778 0.333196 Mg\n0.600074 0.200150 0.333152 Mg\n0.600074 0.399925 0.333152 Mg\n0.799851 0.399926 0.333152 Mg\n0.600062 0.000098 0.333335 Mg\n0.400036 0.000098 0.333335 Mg\n0.999902 0.399938 0.333335 Mg\n0.400036 0.399938 0.333335 Mg\n0.999902 0.599964 0.333335 Mg\n0.600062 0.599964 0.333335 Mg\n0.399968 0.600032 0.333334 Mg\n0.200064 0.600032 0.333334 Mg\n0.399968 0.799936 0.333334 Mg\n0.000000 0.000000 0.333875 Mg\n0.200172 0.000183 0.334084 Mg\n0.800010 0.000183 0.334084 Mg\n0.999818 0.199990 0.334084 Mg\n0.200172 0.199991 0.334084 Mg\n0.800010 0.799828 0.334084 Mg\n0.999818 0.799828 0.334084 Mg\n0.066628 0.133255 0.500000 Mg\n0.466767 0.133251 0.500000 Mg\n0.666484 0.133251 0.500000 Mg\n0.266674 0.133337 0.500000 Mg\n0.866663 0.133337 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.066621 0.333362 0.500000 Mg\n0.266739 0.333362 0.500000 Mg\n0.466767 0.333516 0.500000 Mg\n0.866749 0.333516 0.500000 Mg\n0.866749 0.533232 0.500000 Mg\n0.666484 0.533232 0.500000 Mg\n0.466676 0.533323 0.500000 Mg\n0.066648 0.533324 0.500000 Mg\n0.266580 0.533160 0.500000 Mg\n0.866663 0.733326 0.500000 Mg\n0.466840 0.733420 0.500000 Mg\n0.266580 0.733420 0.500000 Mg\n0.066621 0.733261 0.500000 Mg\n0.666638 0.733261 0.500000 Mg\n0.466676 0.933352 0.500000 Mg\n0.266739 0.933378 0.500000 Mg\n0.666638 0.933378 0.500000 Mg\n0.866746 0.933373 0.500000 Mg\n0.066628 0.933373 0.500000 Mg\n0.200172 0.000183 0.665916 Mg\n0.800010 0.000183 0.665916 Mg\n0.999818 0.199990 0.665916 Mg\n0.200172 0.199991 0.665916 Mg\n0.800010 0.799828 0.665916 Mg\n0.999818 0.799828 0.665916 Mg\n0.000000 0.000000 0.666125 Mg\n0.399968 0.600032 0.666666 Mg\n0.200064 0.600032 0.666666 Mg\n0.399968 0.799936 0.666666 Mg\n0.600062 0.000098 0.666665 Mg\n0.400036 0.000098 0.666665 Mg\n0.999902 0.399938 0.666665 Mg\n0.400036 0.399938 0.666665 Mg\n0.999902 0.599964 0.666665 Mg\n0.600062 0.599964 0.666665 Mg\n0.600074 0.200150 0.666848 Mg\n0.600074 0.399925 0.666848 Mg\n0.799851 0.399926 0.666848 Mg\n0.400222 0.200111 0.666804 Mg\n0.799889 0.200111 0.666804 Mg\n0.799889 0.599778 0.666804 Mg\n0.199958 0.399915 0.666872 Mg\n0.600086 0.800042 0.666872 Mg\n0.199958 0.800042 0.666872 Mg\n0.067465 0.134930 0.830723 Mg\n0.865070 0.932535 0.830723 Mg\n0.067465 0.932535 0.830723 Mg\n0.866390 0.133610 0.832843 Mg\n0.267219 0.133610 0.832843 Mg\n0.866390 0.732781 0.832843 Mg\n0.466592 0.533408 0.833353 Mg\n0.066817 0.533409 0.833353 Mg\n0.466592 0.933183 0.833353 Mg\n0.266664 0.533329 0.833227 Mg\n0.266664 0.733335 0.833227 Mg\n0.466670 0.733335 0.833227 Mg\n0.066520 0.333437 0.833408 Mg\n0.266918 0.333437 0.833408 Mg\n0.066520 0.733083 0.833408 Mg\n0.666563 0.733083 0.833408 Mg\n0.666563 0.933480 0.833408 Mg\n0.266918 0.933481 0.833408 Mg\n0.666666 0.333333 0.833326 Mg\n0.466797 0.133322 0.833514 Mg\n0.666525 0.133323 0.833514 Mg\n0.466797 0.333475 0.833514 Mg\n0.866677 0.333475 0.833514 Mg\n0.866677 0.533203 0.833514 Mg\n0.666525 0.533203 0.833514 Mg\n0.000000 0.000000 -0.000000 Pb\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Pb"
],
"chemical_system": "Mg-Pb",
"density": 1.857156394714898,
"density_atomic": 0.04381729264337203,
"volume": 3423.305981518454,
"volume_molar": 13.74375365683606,
"formula_full": "Mg149 Pb1",
"formula_reduced": "Mg149Pb",
"formula_anonymous": "AB149",
"energy": -246.49253374,
"energy_per_atom": -1.6432835582666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -246.49253374,
"band_gap": 0.3828,
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"is_magnetic": false,
"total_magnetization": 0.0013223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.518000Z",
"spacegroup": 187
}
]
}