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{
"id": "mp-1185627",
"created_at": "2022-09-04T14:42:17.336873Z",
"structure_string": "Mg149 Mn1\n1.0\n13.758122 -7.943258 0.000000\n0.000000 15.886518 -0.000000\n0.000000 0.000000 15.621069\nMg Mn\n149 1\ndirect\n0.601964 0.000111 -0.000000 Mg\n0.398147 0.000111 -0.000000 Mg\n0.808258 0.000772 -0.000000 Mg\n0.192514 0.000772 -0.000000 Mg\n0.999229 0.191742 -0.000000 Mg\n0.192514 0.191743 -0.000000 Mg\n0.599853 0.199706 -0.000000 Mg\n0.398933 0.199466 -0.000000 Mg\n0.800534 0.199466 -0.000000 Mg\n0.398147 0.398036 -0.000000 Mg\n0.999889 0.398037 -0.000000 Mg\n0.199163 0.398325 -0.000000 Mg\n0.599853 0.400146 -0.000000 Mg\n0.800294 0.400146 -0.000000 Mg\n0.399999 0.600001 -0.000000 Mg\n0.200002 0.600002 -0.000000 Mg\n0.800534 0.601067 -0.000000 Mg\n0.999889 0.601852 -0.000000 Mg\n0.601964 0.601853 -0.000000 Mg\n0.399999 0.799998 -0.000000 Mg\n0.199163 0.800837 -0.000000 Mg\n0.601675 0.800837 -0.000000 Mg\n0.808258 0.807486 -0.000000 Mg\n0.999229 0.807486 -0.000000 Mg\n0.064024 0.128048 0.157760 Mg\n0.064024 0.935975 0.157760 Mg\n0.871952 0.935976 0.157760 Mg\n0.265833 0.332593 0.165998 Mg\n0.066761 0.332594 0.165998 Mg\n0.667406 0.734167 0.165998 Mg\n0.066761 0.734167 0.165998 Mg\n0.265833 0.933239 0.165998 Mg\n0.667406 0.933240 0.165998 Mg\n0.466684 0.533316 0.166444 Mg\n0.066632 0.533316 0.166444 Mg\n0.466684 0.933368 0.166444 Mg\n0.666667 0.333333 0.166074 Mg\n0.266712 0.533424 0.166232 Mg\n0.466576 0.733288 0.166232 Mg\n0.266712 0.733288 0.166232 Mg\n0.466911 0.133580 0.166527 Mg\n0.666669 0.133580 0.166527 Mg\n0.466911 0.333331 0.166527 Mg\n0.866420 0.333331 0.166527 Mg\n0.866420 0.533089 0.166527 Mg\n0.666669 0.533089 0.166527 Mg\n0.267993 0.133996 0.166145 Mg\n0.866004 0.133996 0.166145 Mg\n0.866004 0.732007 0.166145 Mg\n0.199276 0.199501 0.331722 Mg\n0.000225 0.199501 0.331722 Mg\n0.000225 0.800724 0.331722 Mg\n0.800499 0.800724 0.331722 Mg\n0.199276 0.999775 0.331722 Mg\n0.800499 0.999776 0.331722 Mg\n-0.000000 0.000000 0.332950 Mg\n0.000200 0.399453 0.332743 Mg\n0.399254 0.399453 0.332743 Mg\n0.000200 0.600747 0.332743 Mg\n0.600547 0.600747 0.332743 Mg\n0.600547 0.999800 0.332743 Mg\n0.399254 0.999800 0.332743 Mg\n0.599709 0.199418 0.333055 Mg\n0.599709 0.400291 0.333055 Mg\n0.800582 0.400291 0.333055 Mg\n0.200122 0.400244 0.333333 Mg\n0.599756 0.799878 0.333333 Mg\n0.200122 0.799878 0.333333 Mg\n0.800153 0.199846 0.333276 Mg\n0.399694 0.199846 0.333276 Mg\n0.800153 0.600306 0.333276 Mg\n0.399985 0.600015 0.333001 Mg\n0.200030 0.600015 0.333001 Mg\n0.399985 0.799970 0.333001 Mg\n0.066617 0.133235 0.500000 Mg\n0.266681 0.133341 0.500000 Mg\n0.866659 0.133341 0.500000 Mg\n0.666877 0.133833 0.500000 Mg\n0.466957 0.133834 0.500000 Mg\n0.066309 0.332957 0.500000 Mg\n0.266648 0.332958 0.500000 Mg\n0.466957 0.333122 0.500000 Mg\n0.866166 0.333122 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266359 0.532717 0.500000 Mg\n0.467487 0.532513 0.500000 Mg\n0.065026 0.532513 0.500000 Mg\n0.666877 0.533042 0.500000 Mg\n0.866166 0.533043 0.500000 Mg\n0.467284 0.733641 0.500000 Mg\n0.266359 0.733642 0.500000 Mg\n0.066309 0.733352 0.500000 Mg\n0.667042 0.733352 0.500000 Mg\n0.866659 0.733319 0.500000 Mg\n0.866765 0.933382 0.500000 Mg\n0.066617 0.933383 0.500000 Mg\n0.667042 0.933690 0.500000 Mg\n0.266648 0.933690 0.500000 Mg\n0.467487 0.934974 0.500000 Mg\n0.399985 0.600015 0.667000 Mg\n0.200030 0.600015 0.667000 Mg\n0.399985 0.799970 0.667000 Mg\n0.800153 0.199846 0.666724 Mg\n0.399694 0.199846 0.666724 Mg\n0.800153 0.600306 0.666724 Mg\n0.200122 0.400244 0.666667 Mg\n0.599756 0.799878 0.666667 Mg\n0.200122 0.799878 0.666667 Mg\n0.599709 0.199418 0.666945 Mg\n0.599709 0.400291 0.666945 Mg\n0.800582 0.400291 0.666945 Mg\n0.000200 0.399453 0.667257 Mg\n0.399254 0.399453 0.667257 Mg\n0.000200 0.600747 0.667257 Mg\n0.600547 0.600747 0.667257 Mg\n0.600547 0.999800 0.667257 Mg\n0.399254 0.999800 0.667257 Mg\n-0.000000 0.000000 0.667050 Mg\n0.199276 0.199501 0.668279 Mg\n0.000225 0.199501 0.668279 Mg\n0.000225 0.800724 0.668279 Mg\n0.800499 0.800724 0.668279 Mg\n0.199276 0.999775 0.668279 Mg\n0.800499 0.999776 0.668279 Mg\n0.267993 0.133996 0.833855 Mg\n0.866004 0.133996 0.833855 Mg\n0.866004 0.732007 0.833855 Mg\n0.466911 0.133580 0.833473 Mg\n0.666669 0.133580 0.833473 Mg\n0.466911 0.333331 0.833473 Mg\n0.866420 0.333331 0.833473 Mg\n0.866420 0.533089 0.833473 Mg\n0.666669 0.533089 0.833473 Mg\n0.266712 0.533424 0.833768 Mg\n0.466576 0.733288 0.833768 Mg\n0.266712 0.733288 0.833768 Mg\n0.666667 0.333333 0.833926 Mg\n0.466684 0.533316 0.833556 Mg\n0.066632 0.533316 0.833556 Mg\n0.466684 0.933368 0.833556 Mg\n0.265833 0.332593 0.834002 Mg\n0.066761 0.332594 0.834002 Mg\n0.667406 0.734167 0.834002 Mg\n0.066761 0.734167 0.834002 Mg\n0.265833 0.933239 0.834002 Mg\n0.667406 0.933240 0.834002 Mg\n0.064024 0.128048 0.842241 Mg\n0.064024 0.935975 0.842241 Mg\n0.871952 0.935976 0.842241 Mg\n-0.000000 0.000000 -0.000000 Mn\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Mn"
],
"chemical_system": "Mg-Mn",
"density": 1.7880152800135996,
"density_atomic": 0.043933179306376344,
"volume": 3414.276006613284,
"volume_molar": 13.707500470210592,
"formula_full": "Mg149 Mn1",
"formula_reduced": "Mg149Mn",
"formula_anonymous": "AB149",
"energy": -249.37907755,
"energy_per_atom": -1.6625271836666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.37907755,
"band_gap": 0.1001999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.00052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.694000Z",
"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,
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"is_stable": null,
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"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-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-1185642",
"created_at": "2022-09-04T14:46:27.093233Z",
"structure_string": "Mg149 Zn1\n1.0\n13.823068 -7.980757 -0.000000\n-0.000000 15.961512 0.000000\n0.000000 -0.000000 15.631200\nMg Zn\n149 1\ndirect\n0.197068 0.000953 -0.000000 Mg\n0.803885 0.000953 -0.000000 Mg\n0.197068 0.196115 -0.000000 Mg\n0.999047 0.196115 -0.000000 Mg\n0.399044 0.199523 -0.000000 Mg\n0.800477 0.199523 -0.000000 Mg\n0.599858 0.199716 -0.000000 Mg\n0.199165 0.398331 -0.000000 Mg\n0.399330 0.399385 -0.000000 Mg\n0.000055 0.399385 -0.000000 Mg\n0.599858 0.400141 -0.000000 Mg\n0.800284 0.400141 -0.000000 Mg\n0.199811 0.599906 -0.000000 Mg\n0.400094 0.599906 -0.000000 Mg\n0.600615 0.600669 -0.000000 Mg\n0.000055 0.600670 -0.000000 Mg\n0.800477 0.600956 -0.000000 Mg\n0.400094 0.800189 -0.000000 Mg\n0.199165 0.800834 -0.000000 Mg\n0.601669 0.800834 -0.000000 Mg\n0.803885 0.802932 -0.000000 Mg\n0.999047 0.802932 -0.000000 Mg\n0.600615 0.999946 -0.000000 Mg\n0.399330 0.999946 -0.000000 Mg\n0.065473 0.130945 0.163790 Mg\n0.065473 0.934527 0.163790 Mg\n0.869055 0.934527 0.163790 Mg\n0.066228 0.332206 0.166079 Mg\n0.265978 0.332206 0.166079 Mg\n0.667794 0.734022 0.166079 Mg\n0.066228 0.734022 0.166079 Mg\n0.667794 0.933772 0.166079 Mg\n0.265978 0.933772 0.166079 Mg\n0.266439 0.532878 0.166400 Mg\n0.266439 0.733560 0.166400 Mg\n0.467122 0.733561 0.166400 Mg\n0.466689 0.533310 0.166378 Mg\n0.066620 0.533311 0.166378 Mg\n0.466689 0.933379 0.166378 Mg\n0.666667 0.333333 0.166580 Mg\n0.466751 0.133325 0.166518 Mg\n0.666574 0.133325 0.166518 Mg\n0.466751 0.333426 0.166518 Mg\n0.866675 0.333426 0.166518 Mg\n0.666574 0.533249 0.166518 Mg\n0.866675 0.533249 0.166518 Mg\n0.267251 0.133626 0.167027 Mg\n0.866375 0.133626 0.167027 Mg\n0.866375 0.732749 0.167027 Mg\n0.000000 -0.000000 0.332230 Mg\n0.800432 0.999819 0.332916 Mg\n0.199386 0.999820 0.332916 Mg\n0.000180 0.199568 0.332916 Mg\n0.199386 0.199568 0.332916 Mg\n0.800432 0.800613 0.332916 Mg\n0.000180 0.800614 0.332916 Mg\n0.600251 0.999932 0.333044 Mg\n0.399680 0.999932 0.333044 Mg\n0.000069 0.399748 0.333044 Mg\n0.399680 0.399748 0.333044 Mg\n0.000069 0.600320 0.333044 Mg\n0.600251 0.600320 0.333044 Mg\n0.199889 0.399778 0.333022 Mg\n0.600221 0.800111 0.333022 Mg\n0.199889 0.800111 0.333022 Mg\n0.599977 0.199954 0.333177 Mg\n0.599977 0.400023 0.333177 Mg\n0.800046 0.400023 0.333177 Mg\n0.200014 0.600007 0.333195 Mg\n0.399993 0.600007 0.333195 Mg\n0.399993 0.799985 0.333195 Mg\n0.800091 0.199908 0.333382 Mg\n0.399819 0.199909 0.333382 Mg\n0.800091 0.600182 0.333382 Mg\n0.066499 0.132997 0.500000 Mg\n0.866804 0.133196 0.500000 Mg\n0.266393 0.133196 0.500000 Mg\n0.666592 0.133260 0.500000 Mg\n0.466669 0.133261 0.500000 Mg\n0.066403 0.332972 0.500000 Mg\n0.266570 0.332972 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866739 0.333408 0.500000 Mg\n0.466669 0.333408 0.500000 Mg\n0.266526 0.533053 0.500000 Mg\n0.466773 0.533227 0.500000 Mg\n0.066454 0.533227 0.500000 Mg\n0.866739 0.533332 0.500000 Mg\n0.666592 0.533332 0.500000 Mg\n0.266526 0.733474 0.500000 Mg\n0.466947 0.733474 0.500000 Mg\n0.066403 0.733430 0.500000 Mg\n0.667028 0.733430 0.500000 Mg\n0.866804 0.733607 0.500000 Mg\n0.066499 0.933501 0.500000 Mg\n0.867003 0.933501 0.500000 Mg\n0.466773 0.933546 0.500000 Mg\n0.266570 0.933597 0.500000 Mg\n0.667028 0.933597 0.500000 Mg\n0.800091 0.199908 0.666617 Mg\n0.399819 0.199909 0.666617 Mg\n0.800091 0.600182 0.666617 Mg\n0.200014 0.600007 0.666805 Mg\n0.399993 0.600007 0.666805 Mg\n0.399993 0.799985 0.666805 Mg\n0.599977 0.199954 0.666823 Mg\n0.599977 0.400023 0.666823 Mg\n0.800046 0.400023 0.666823 Mg\n0.199889 0.399778 0.666978 Mg\n0.600221 0.800111 0.666978 Mg\n0.199889 0.800111 0.666978 Mg\n0.600251 0.999932 0.666956 Mg\n0.399680 0.999932 0.666956 Mg\n0.000069 0.399748 0.666956 Mg\n0.399680 0.399748 0.666956 Mg\n0.000069 0.600320 0.666956 Mg\n0.600251 0.600320 0.666956 Mg\n0.800432 0.999819 0.667084 Mg\n0.199386 0.999820 0.667084 Mg\n0.000180 0.199568 0.667084 Mg\n0.199386 0.199568 0.667084 Mg\n0.800432 0.800613 0.667084 Mg\n0.000180 0.800614 0.667084 Mg\n0.000000 -0.000000 0.667769 Mg\n0.267251 0.133626 0.832973 Mg\n0.866375 0.133626 0.832973 Mg\n0.866375 0.732749 0.832973 Mg\n0.466751 0.133325 0.833482 Mg\n0.666574 0.133325 0.833482 Mg\n0.466751 0.333426 0.833482 Mg\n0.866675 0.333426 0.833482 Mg\n0.666574 0.533249 0.833482 Mg\n0.866675 0.533249 0.833482 Mg\n0.666667 0.333333 0.833420 Mg\n0.466689 0.533310 0.833622 Mg\n0.066620 0.533311 0.833622 Mg\n0.466689 0.933379 0.833622 Mg\n0.266439 0.532878 0.833600 Mg\n0.266439 0.733560 0.833600 Mg\n0.467122 0.733561 0.833600 Mg\n0.066228 0.332206 0.833920 Mg\n0.265978 0.332206 0.833920 Mg\n0.667794 0.734022 0.833920 Mg\n0.066228 0.734022 0.833920 Mg\n0.667794 0.933772 0.833920 Mg\n0.265978 0.933772 0.833920 Mg\n0.065473 0.130945 0.836210 Mg\n0.065473 0.934527 0.836210 Mg\n0.869055 0.934527 0.836210 Mg\n0.000000 -0.000000 -0.000000 Zn\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 1.7751466785679675,
"density_atomic": 0.04349311027102134,
"volume": 3448.8221022892044,
"volume_molar": 13.846194770789804,
"formula_full": "Mg149 Zn1",
"formula_reduced": "Mg149Zn",
"formula_anonymous": "AB149",
"energy": -243.85994611000004,
"energy_per_atom": -1.6257329740666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -243.85994611000004,
"band_gap": 0.5787,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.255000Z",
"spacegroup": 187
},
{
"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-1185592",
"created_at": "2022-09-04T14:44:08.198473Z",
"structure_string": "Mg149 Fe1\n1.0\n13.803202 -7.969287 -0.000000\n0.000000 15.938573 -0.000000\n0.000000 0.000000 15.675762\nMg Fe\n149 1\ndirect\n0.397382 0.000204 -0.000000 Mg\n0.602823 0.000204 0.000000 Mg\n0.811073 0.001601 0.000000 Mg\n0.190528 0.001601 0.000000 Mg\n0.998399 0.188926 0.000000 Mg\n0.190528 0.188927 0.000000 Mg\n0.801175 0.198825 0.000000 Mg\n0.397650 0.198825 0.000000 Mg\n0.599710 0.199421 0.000000 Mg\n0.999797 0.397178 0.000000 Mg\n0.397382 0.397178 0.000000 Mg\n0.198605 0.397212 -0.000000 Mg\n0.599710 0.400290 0.000000 Mg\n0.800579 0.400290 0.000000 Mg\n0.199680 0.599840 0.000000 Mg\n0.400160 0.599840 0.000000 Mg\n0.801175 0.602350 0.000000 Mg\n0.999797 0.602619 0.000000 Mg\n0.602823 0.602619 0.000000 Mg\n0.400160 0.800320 0.000000 Mg\n0.198605 0.801394 0.000000 Mg\n0.602788 0.801394 0.000000 Mg\n0.811073 0.809472 0.000000 Mg\n0.998399 0.809472 -0.000000 Mg\n0.063336 0.126671 0.157094 Mg\n0.873329 0.936664 0.157094 Mg\n0.063336 0.936664 0.157094 Mg\n0.264899 0.331290 0.165590 Mg\n0.066391 0.331291 0.165590 Mg\n0.066391 0.735101 0.165590 Mg\n0.668710 0.735102 0.165590 Mg\n0.264899 0.933609 0.165590 Mg\n0.668710 0.933609 0.165590 Mg\n0.066567 0.533283 0.166315 Mg\n0.466716 0.533284 0.166315 Mg\n0.466716 0.933433 0.166315 Mg\n0.666538 0.133526 0.166639 Mg\n0.466988 0.133526 0.166639 Mg\n0.866474 0.333461 0.166639 Mg\n0.466988 0.333462 0.166639 Mg\n0.666538 0.533012 0.166639 Mg\n0.866474 0.533013 0.166639 Mg\n0.666667 0.333334 0.166552 Mg\n0.266531 0.533063 0.166550 Mg\n0.466936 0.733468 0.166550 Mg\n0.266531 0.733469 0.166550 Mg\n0.865875 0.134125 0.166923 Mg\n0.268250 0.134125 0.166923 Mg\n0.865875 0.731750 0.166923 Mg\n0.800832 0.999569 0.331161 Mg\n0.198736 0.999569 0.331161 Mg\n0.198736 0.199167 0.331161 Mg\n0.000431 0.199168 0.331161 Mg\n0.800832 0.801264 0.331161 Mg\n0.000431 0.801264 0.331161 Mg\n0.000000 0.000000 0.331869 Mg\n0.600491 -0.000043 0.332954 Mg\n0.399467 -0.000043 0.332954 Mg\n0.399467 0.399509 0.332954 Mg\n0.000043 0.399509 0.332954 Mg\n0.000043 0.600533 0.332954 Mg\n0.600491 0.600533 0.332954 Mg\n0.599814 0.199627 0.333275 Mg\n0.800373 0.400186 0.333275 Mg\n0.599814 0.400187 0.333275 Mg\n0.200081 0.400161 0.333309 Mg\n0.599839 0.799919 0.333309 Mg\n0.200081 0.799920 0.333309 Mg\n0.399753 0.199876 0.333403 Mg\n0.800125 0.199876 0.333403 Mg\n0.800125 0.600247 0.333403 Mg\n0.199936 0.599967 0.333513 Mg\n0.400032 0.599968 0.333513 Mg\n0.400032 0.800064 0.333513 Mg\n0.866780 0.133219 0.500000 Mg\n0.266441 0.133220 0.500000 Mg\n0.066699 0.133397 0.500000 Mg\n0.467045 0.133674 0.500000 Mg\n0.666629 0.133674 0.500000 Mg\n0.266629 0.332953 0.500000 Mg\n0.066324 0.332953 0.500000 Mg\n0.866327 0.333371 0.500000 Mg\n0.467045 0.333372 0.500000 Mg\n0.666667 0.333334 0.500000 Mg\n0.666629 0.532956 0.500000 Mg\n0.866327 0.532956 0.500000 Mg\n0.066016 0.533008 0.500000 Mg\n0.466991 0.533009 0.500000 Mg\n0.266529 0.533058 0.500000 Mg\n0.667047 0.733371 0.500000 Mg\n0.066324 0.733371 0.500000 Mg\n0.466942 0.733471 0.500000 Mg\n0.266529 0.733471 0.500000 Mg\n0.866780 0.733560 0.500000 Mg\n0.866603 0.933300 0.500000 Mg\n0.066699 0.933301 0.500000 Mg\n0.466991 0.933984 0.500000 Mg\n0.667047 0.933676 0.500000 Mg\n0.266629 0.933676 0.500000 Mg\n0.199936 0.599967 0.666487 Mg\n0.400032 0.599968 0.666487 Mg\n0.400032 0.800064 0.666487 Mg\n0.399753 0.199876 0.666597 Mg\n0.800125 0.199876 0.666597 Mg\n0.800125 0.600247 0.666597 Mg\n0.200081 0.400161 0.666692 Mg\n0.599839 0.799919 0.666692 Mg\n0.200081 0.799920 0.666692 Mg\n0.599814 0.199627 0.666726 Mg\n0.800373 0.400186 0.666726 Mg\n0.599814 0.400187 0.666726 Mg\n0.600491 -0.000043 0.667046 Mg\n0.399467 -0.000043 0.667046 Mg\n0.399467 0.399509 0.667046 Mg\n0.000043 0.399509 0.667046 Mg\n0.000043 0.600533 0.667046 Mg\n0.600491 0.600533 0.667046 Mg\n0.000000 0.000000 0.668131 Mg\n0.800832 0.999569 0.668839 Mg\n0.198736 0.999569 0.668839 Mg\n0.198736 0.199167 0.668839 Mg\n0.000431 0.199168 0.668839 Mg\n0.800832 0.801264 0.668839 Mg\n0.000431 0.801264 0.668839 Mg\n0.865875 0.134125 0.833077 Mg\n0.268250 0.134125 0.833077 Mg\n0.865875 0.731750 0.833077 Mg\n0.266531 0.533063 0.833449 Mg\n0.466936 0.733468 0.833449 Mg\n0.266531 0.733469 0.833449 Mg\n0.666667 0.333334 0.833448 Mg\n0.666538 0.133526 0.833361 Mg\n0.466988 0.133526 0.833361 Mg\n0.866474 0.333461 0.833361 Mg\n0.466988 0.333462 0.833361 Mg\n0.666538 0.533012 0.833361 Mg\n0.866474 0.533013 0.833361 Mg\n0.066567 0.533283 0.833685 Mg\n0.466716 0.533284 0.833685 Mg\n0.466716 0.933433 0.833685 Mg\n0.264899 0.331290 0.834410 Mg\n0.066391 0.331291 0.834410 Mg\n0.066391 0.735101 0.834410 Mg\n0.668710 0.735102 0.834410 Mg\n0.264899 0.933609 0.834410 Mg\n0.668710 0.933609 0.834410 Mg\n0.063336 0.126671 0.842907 Mg\n0.873329 0.936664 0.842907 Mg\n0.063336 0.936664 0.842907 Mg\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Fe"
],
"chemical_system": "Fe-Mg",
"density": 1.7705942013882257,
"density_atomic": 0.04349439742290317,
"volume": 3448.7200395380896,
"volume_molar": 13.845785013287427,
"formula_full": "Mg149 Fe1",
"formula_reduced": "Mg149Fe",
"formula_anonymous": "AB149",
"energy": -249.07205679,
"energy_per_atom": -1.6604803786,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -249.07205679,
"band_gap": 0.0552999999999999,
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"is_magnetic": false,
"total_magnetization": 0.0760802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.062000Z",
"spacegroup": 187
},
{
"id": "mp-1185593",
"created_at": "2022-09-04T14:47:24.535824Z",
"structure_string": "Mg149 P1\n1.0\n13.813663 -7.975325 0.000000\n0.000000 15.950651 0.000000\n0.000000 0.000000 15.589478\nMg P\n149 1\ndirect\n0.804473 0.001815 0.000000 Mg\n0.197341 0.001815 0.000000 Mg\n0.998186 0.195527 0.000000 Mg\n0.197341 0.195527 0.000000 Mg\n0.800666 0.199334 0.000000 Mg\n0.398667 0.199334 0.000000 Mg\n0.600108 0.200216 0.000000 Mg\n0.198705 0.397410 0.000000 Mg\n0.399523 0.399720 0.000000 Mg\n0.000197 0.399720 0.000000 Mg\n0.799784 0.399891 0.000000 Mg\n0.600108 0.399891 0.000000 Mg\n0.399930 0.600070 0.000000 Mg\n0.200142 0.600071 0.000000 Mg\n0.000197 0.600477 0.000000 Mg\n0.600280 0.600478 0.000000 Mg\n0.800666 0.601333 0.000000 Mg\n0.399930 0.799858 0.000000 Mg\n0.602591 0.801296 0.000000 Mg\n0.198705 0.801296 0.000000 Mg\n0.804473 0.802659 0.000000 Mg\n0.998186 0.802659 0.000000 Mg\n0.399523 0.999803 0.000000 Mg\n0.600280 0.999803 0.000000 Mg\n0.064902 0.129806 0.163266 Mg\n0.064902 0.935097 0.163266 Mg\n0.870194 0.935098 0.163266 Mg\n0.265623 0.331546 0.165386 Mg\n0.065923 0.331546 0.165386 Mg\n0.065923 0.734377 0.165386 Mg\n0.668454 0.734377 0.165386 Mg\n0.265623 0.934077 0.165386 Mg\n0.668454 0.934077 0.165386 Mg\n0.266276 0.532551 0.165985 Mg\n0.266276 0.733724 0.165985 Mg\n0.467449 0.733724 0.165985 Mg\n0.666667 0.333333 0.166196 Mg\n0.466681 0.133456 0.166098 Mg\n0.666775 0.133456 0.166098 Mg\n0.466681 0.333225 0.166098 Mg\n0.866543 0.333225 0.166098 Mg\n0.866543 0.533319 0.166098 Mg\n0.666775 0.533319 0.166098 Mg\n0.466630 0.533370 0.165944 Mg\n0.066740 0.533370 0.165944 Mg\n0.466630 0.933260 0.165944 Mg\n0.866237 0.133763 0.167221 Mg\n0.267526 0.133763 0.167221 Mg\n0.866237 0.732474 0.167221 Mg\n0.000000 0.000000 0.331365 Mg\n0.199852 0.399703 0.332351 Mg\n0.600296 0.800148 0.332351 Mg\n0.199852 0.800148 0.332351 Mg\n0.800630 0.999743 0.333160 Mg\n0.199114 0.999743 0.333160 Mg\n0.199114 0.199370 0.333160 Mg\n0.000257 0.199370 0.333160 Mg\n0.000257 0.800886 0.333160 Mg\n0.800630 0.800886 0.333160 Mg\n0.600213 0.999855 0.332904 Mg\n0.399641 0.999855 0.332904 Mg\n0.000145 0.399786 0.332904 Mg\n0.399641 0.399786 0.332904 Mg\n0.600213 0.600359 0.332904 Mg\n0.000145 0.600359 0.332904 Mg\n0.600120 0.200238 0.332691 Mg\n0.799762 0.399880 0.332691 Mg\n0.600120 0.399881 0.332691 Mg\n0.800136 0.199864 0.332871 Mg\n0.399729 0.199864 0.332871 Mg\n0.800136 0.600271 0.332871 Mg\n0.200284 0.600142 0.332624 Mg\n0.399858 0.600142 0.332624 Mg\n0.399858 0.799716 0.332624 Mg\n0.066334 0.132669 0.500000 Mg\n0.266285 0.133142 0.500000 Mg\n0.866858 0.133142 0.500000 Mg\n0.466525 0.132976 0.500000 Mg\n0.666451 0.132976 0.500000 Mg\n0.266353 0.332923 0.500000 Mg\n0.066571 0.332924 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.867024 0.333549 0.500000 Mg\n0.466525 0.333550 0.500000 Mg\n0.666451 0.533475 0.500000 Mg\n0.867024 0.533475 0.500000 Mg\n0.266362 0.532723 0.500000 Mg\n0.066651 0.533325 0.500000 Mg\n0.466675 0.533326 0.500000 Mg\n0.467278 0.733639 0.500000 Mg\n0.266362 0.733639 0.500000 Mg\n0.866858 0.733715 0.500000 Mg\n0.667077 0.733647 0.500000 Mg\n0.066571 0.733647 0.500000 Mg\n0.466675 0.933350 0.500000 Mg\n0.266353 0.933429 0.500000 Mg\n0.667077 0.933429 0.500000 Mg\n0.066334 0.933665 0.500000 Mg\n0.867331 0.933665 0.500000 Mg\n0.200284 0.600142 0.667376 Mg\n0.399858 0.600142 0.667376 Mg\n0.399858 0.799716 0.667376 Mg\n0.800136 0.199864 0.667129 Mg\n0.399729 0.199864 0.667129 Mg\n0.800136 0.600271 0.667129 Mg\n0.600120 0.200238 0.667309 Mg\n0.799762 0.399880 0.667309 Mg\n0.600120 0.399881 0.667309 Mg\n0.600213 0.999855 0.667096 Mg\n0.399641 0.999855 0.667096 Mg\n0.000145 0.399786 0.667096 Mg\n0.399641 0.399786 0.667096 Mg\n0.600213 0.600359 0.667096 Mg\n0.000145 0.600359 0.667096 Mg\n0.800630 0.999743 0.666840 Mg\n0.199114 0.999743 0.666840 Mg\n0.199114 0.199370 0.666840 Mg\n0.000257 0.199370 0.666840 Mg\n0.000257 0.800886 0.666840 Mg\n0.800630 0.800886 0.666840 Mg\n0.199852 0.399703 0.667649 Mg\n0.600296 0.800148 0.667649 Mg\n0.199852 0.800148 0.667649 Mg\n0.000000 0.000000 0.668635 Mg\n0.866237 0.133763 0.832779 Mg\n0.267526 0.133763 0.832779 Mg\n0.866237 0.732474 0.832779 Mg\n0.466630 0.533370 0.834055 Mg\n0.066740 0.533370 0.834055 Mg\n0.466630 0.933260 0.834055 Mg\n0.466681 0.133456 0.833902 Mg\n0.666775 0.133456 0.833902 Mg\n0.466681 0.333225 0.833902 Mg\n0.866543 0.333225 0.833902 Mg\n0.866543 0.533319 0.833902 Mg\n0.666775 0.533319 0.833902 Mg\n0.666667 0.333333 0.833804 Mg\n0.266276 0.532551 0.834015 Mg\n0.266276 0.733724 0.834015 Mg\n0.467449 0.733724 0.834015 Mg\n0.265623 0.331546 0.834614 Mg\n0.065923 0.331546 0.834614 Mg\n0.065923 0.734377 0.834614 Mg\n0.668454 0.734377 0.834614 Mg\n0.265623 0.934077 0.834614 Mg\n0.668454 0.934077 0.834614 Mg\n0.064902 0.129806 0.836734 Mg\n0.064902 0.935097 0.836734 Mg\n0.870194 0.935098 0.836734 Mg\n0.000000 0.000000 0.000000 P\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"P"
],
"chemical_system": "Mg-P",
"density": 1.7656752098977029,
"density_atomic": 0.04366891646468234,
"volume": 3434.9375286495588,
"volume_molar": 13.790451532889453,
"formula_full": "Mg149 P1",
"formula_reduced": "Mg149P",
"formula_anonymous": "AB149",
"energy": -247.57201293,
"energy_per_atom": -1.6504800862,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.57201293,
"band_gap": 0.0003000000000001,
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"is_magnetic": false,
"total_magnetization": 0.0039173,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.530000Z",
"spacegroup": 187
},
{
"id": "mp-1185594",
"created_at": "2022-09-04T14:45:42.426730Z",
"structure_string": "Mg149 In1\n1.0\n13.826260 -7.982679 0.000001\n-0.000024 15.965314 -0.000001\n0.000001 -0.000000 15.608602\nMg In\n149 1\ndirect\n0.799820 0.000653 0.000000 Mg\n0.200833 0.000653 -0.000000 Mg\n0.200833 0.200180 -0.000000 Mg\n0.999347 0.200181 0.000000 Mg\n0.800039 0.199960 0.000000 Mg\n0.399920 0.199960 0.000000 Mg\n0.599982 0.199964 0.000000 Mg\n0.199705 0.399410 0.000000 Mg\n0.800036 0.400018 0.000000 Mg\n0.599982 0.400018 0.000000 Mg\n0.000064 0.400230 -0.000000 Mg\n0.400164 0.400229 -0.000000 Mg\n0.000064 0.599835 0.000000 Mg\n0.599771 0.599836 0.000000 Mg\n0.400037 0.599963 -0.000000 Mg\n0.199926 0.599964 0.000000 Mg\n0.800039 0.600080 -0.000000 Mg\n0.999347 0.799165 0.000000 Mg\n0.799820 0.799166 0.000000 Mg\n0.400037 0.800074 -0.000000 Mg\n0.199705 0.800295 0.000000 Mg\n0.600590 0.800295 -0.000000 Mg\n0.400164 0.999936 0.000000 Mg\n0.599771 0.999935 -0.000000 Mg\n0.066434 0.333037 0.166452 Mg\n0.266604 0.333038 0.166453 Mg\n0.066434 0.733396 0.166453 Mg\n0.666963 0.733396 0.166452 Mg\n0.266604 0.933567 0.166453 Mg\n0.666963 0.933566 0.166453 Mg\n0.666531 0.133320 0.166550 Mg\n0.466790 0.133320 0.166550 Mg\n0.466789 0.333469 0.166551 Mg\n0.866680 0.333470 0.166550 Mg\n0.866680 0.533210 0.166551 Mg\n0.666531 0.533211 0.166551 Mg\n0.666665 0.333333 0.166691 Mg\n0.466632 0.533369 0.166599 Mg\n0.066737 0.533369 0.166599 Mg\n0.466632 0.933264 0.166598 Mg\n0.266613 0.533226 0.166678 Mg\n0.266613 0.733387 0.166679 Mg\n0.466774 0.733387 0.166678 Mg\n0.066755 0.133509 0.167307 Mg\n0.866491 0.933246 0.167307 Mg\n0.066755 0.933246 0.167307 Mg\n0.267260 0.133629 0.167158 Mg\n0.866370 0.133630 0.167157 Mg\n0.866370 0.732740 0.167157 Mg\n0.199923 0.399847 0.333158 Mg\n0.600153 0.800077 0.333158 Mg\n0.199923 0.800077 0.333158 Mg\n0.600036 0.200072 0.333195 Mg\n0.600036 0.399964 0.333195 Mg\n0.799927 0.399964 0.333196 Mg\n0.600141 0.000038 0.333238 Mg\n0.399897 0.000038 0.333238 Mg\n0.999961 0.399858 0.333238 Mg\n0.399897 0.399860 0.333239 Mg\n0.600141 0.600102 0.333239 Mg\n0.999961 0.600102 0.333238 Mg\n1.000000 0.000000 0.333401 Mg\n0.799963 0.200037 0.333315 Mg\n0.400074 0.200037 0.333315 Mg\n0.799963 0.599926 0.333314 Mg\n0.399988 0.600012 0.333301 Mg\n0.200023 0.600012 0.333301 Mg\n0.399988 0.799977 0.333301 Mg\n0.800139 0.000035 0.333626 Mg\n0.199897 0.000036 0.333626 Mg\n0.999964 0.199860 0.333625 Mg\n0.199897 0.199861 0.333625 Mg\n0.999964 0.800103 0.333626 Mg\n0.800139 0.800104 0.333626 Mg\n0.066605 0.133209 0.500000 Mg\n0.866700 0.133299 0.500000 Mg\n0.266600 0.133300 0.500000 Mg\n0.466690 0.133241 0.500000 Mg\n0.666551 0.133241 0.500000 Mg\n0.066559 0.333283 0.500000 Mg\n0.266724 0.333283 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.466690 0.333450 0.500000 Mg\n0.866759 0.333450 0.500000 Mg\n0.666550 0.533310 0.500000 Mg\n0.866759 0.533310 0.500000 Mg\n0.466721 0.533279 0.500000 Mg\n0.066557 0.533279 0.500000 Mg\n0.266586 0.533172 0.500000 Mg\n0.666717 0.733276 0.500000 Mg\n0.066559 0.733276 0.500000 Mg\n0.866700 0.733400 0.500000 Mg\n0.266586 0.733414 0.500000 Mg\n0.466828 0.733414 0.500000 Mg\n0.066605 0.933396 0.500000 Mg\n0.866791 0.933396 0.500000 Mg\n0.666717 0.933441 0.500000 Mg\n0.266724 0.933441 0.500000 Mg\n0.466721 0.933442 0.500000 Mg\n0.800139 0.000035 0.666374 Mg\n0.199897 0.000036 0.666375 Mg\n0.999964 0.199860 0.666375 Mg\n0.199897 0.199861 0.666374 Mg\n0.999964 0.800103 0.666375 Mg\n0.800139 0.800104 0.666374 Mg\n0.399989 0.600012 0.666698 Mg\n0.200024 0.600012 0.666698 Mg\n0.399988 0.799977 0.666698 Mg\n0.799963 0.200037 0.666686 Mg\n0.400074 0.200037 0.666685 Mg\n0.799963 0.599926 0.666685 Mg\n1.000000 1.000000 0.666599 Mg\n0.600141 0.000038 0.666762 Mg\n0.399898 0.000039 0.666762 Mg\n0.999961 0.399858 0.666762 Mg\n0.399898 0.399860 0.666762 Mg\n0.600141 0.600102 0.666762 Mg\n0.999961 0.600103 0.666762 Mg\n0.600036 0.200072 0.666805 Mg\n0.600036 0.399964 0.666804 Mg\n0.799927 0.399964 0.666804 Mg\n0.199923 0.399847 0.666842 Mg\n0.600153 0.800077 0.666842 Mg\n0.199923 0.800077 0.666842 Mg\n0.267260 0.133630 0.832842 Mg\n0.866370 0.133630 0.832843 Mg\n0.866370 0.732740 0.832843 Mg\n0.066755 0.133509 0.832693 Mg\n0.866491 0.933246 0.832693 Mg\n0.066755 0.933247 0.832693 Mg\n0.266613 0.533226 0.833321 Mg\n0.266613 0.733387 0.833322 Mg\n0.466773 0.733387 0.833322 Mg\n0.466632 0.533369 0.833401 Mg\n0.066737 0.533369 0.833401 Mg\n0.466632 0.933264 0.833401 Mg\n0.666665 0.333333 0.833309 Mg\n0.666531 0.133320 0.833450 Mg\n0.466790 0.133320 0.833451 Mg\n0.466789 0.333469 0.833451 Mg\n0.866680 0.333470 0.833450 Mg\n0.866680 0.533211 0.833450 Mg\n0.666531 0.533211 0.833450 Mg\n0.066434 0.333037 0.833547 Mg\n0.266604 0.333038 0.833548 Mg\n0.066433 0.733396 0.833547 Mg\n0.666963 0.733396 0.833548 Mg\n0.266604 0.933567 0.833547 Mg\n0.666963 0.933567 0.833547 Mg\n0.999999 0.999999 0.000000 In\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"In"
],
"chemical_system": "In-Mg",
"density": 1.800697339059624,
"density_atomic": 0.043535691327358274,
"volume": 3445.448904718287,
"volume_molar": 13.832652190400902,
"formula_full": "Mg149 In1",
"formula_reduced": "Mg149In",
"formula_anonymous": "AB149",
"energy": -245.69420622,
"energy_per_atom": -1.6379613748000001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -245.69420622,
"band_gap": 0.5289000000000001,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.468000Z",
"spacegroup": 187
},
{
"id": "mp-1185636",
"created_at": "2022-09-04T14:44:27.508682Z",
"structure_string": "Mg149 Tc1\n1.0\n13.787630 -7.960296 0.000000\n0.000000 15.920591 -0.000000\n0.000000 -0.000000 15.633215\nMg Tc\n149 1\ndirect\n0.397166 0.000447 -0.000000 Mg\n0.603281 0.000447 -0.000000 Mg\n0.189771 0.001482 -0.000000 Mg\n0.811712 0.001482 -0.000000 Mg\n0.189771 0.188289 -0.000000 Mg\n0.998518 0.188289 -0.000000 Mg\n0.398220 0.199110 -0.000000 Mg\n0.800890 0.199110 -0.000000 Mg\n0.599720 0.199440 -0.000000 Mg\n0.397166 0.396719 -0.000000 Mg\n0.999553 0.396719 -0.000000 Mg\n0.198458 0.396916 -0.000000 Mg\n0.599720 0.400280 -0.000000 Mg\n0.800561 0.400280 -0.000000 Mg\n0.400206 0.599794 -0.000000 Mg\n0.199589 0.599794 -0.000000 Mg\n0.800890 0.601780 -0.000000 Mg\n0.999553 0.602834 -0.000000 Mg\n0.603281 0.602834 -0.000000 Mg\n0.400206 0.800412 -0.000000 Mg\n0.603084 0.801542 -0.000000 Mg\n0.198458 0.801543 -0.000000 Mg\n0.998518 0.810229 -0.000000 Mg\n0.811712 0.810229 -0.000000 Mg\n0.063146 0.126293 0.156780 Mg\n0.873706 0.936853 0.156780 Mg\n0.063146 0.936853 0.156780 Mg\n0.264925 0.331170 0.165550 Mg\n0.066243 0.331170 0.165550 Mg\n0.668830 0.735074 0.165550 Mg\n0.066243 0.735074 0.165550 Mg\n0.264925 0.933756 0.165550 Mg\n0.668830 0.933756 0.165550 Mg\n0.466704 0.533296 0.166013 Mg\n0.066594 0.533296 0.166013 Mg\n0.466704 0.933406 0.166013 Mg\n0.266466 0.532930 0.166328 Mg\n0.266466 0.733534 0.166328 Mg\n0.467070 0.733534 0.166328 Mg\n0.467091 0.133658 0.166763 Mg\n0.666568 0.133659 0.166763 Mg\n0.467091 0.333432 0.166763 Mg\n0.866342 0.333432 0.166763 Mg\n0.666568 0.532909 0.166763 Mg\n0.866342 0.532909 0.166763 Mg\n0.666666 0.333333 0.166689 Mg\n0.268838 0.134419 0.166888 Mg\n0.865581 0.134419 0.166888 Mg\n0.865581 0.731162 0.166888 Mg\n0.000363 0.198991 0.330754 Mg\n0.198628 0.198991 0.330754 Mg\n0.000363 0.801372 0.330754 Mg\n0.801009 0.801372 0.330754 Mg\n0.801009 0.999636 0.330754 Mg\n0.198628 0.999637 0.330754 Mg\n-0.000000 0.000000 0.332303 Mg\n0.399284 0.399449 0.332684 Mg\n0.000167 0.399450 0.332684 Mg\n0.600551 0.600716 0.332684 Mg\n0.000167 0.600716 0.332684 Mg\n0.399284 0.999834 0.332684 Mg\n0.600551 0.999834 0.332684 Mg\n0.200031 0.400061 0.333159 Mg\n0.200031 0.799969 0.333159 Mg\n0.599939 0.799969 0.333159 Mg\n0.599824 0.199648 0.333503 Mg\n0.800352 0.400177 0.333503 Mg\n0.599824 0.400177 0.333503 Mg\n0.399987 0.600013 0.333424 Mg\n0.200026 0.600013 0.333424 Mg\n0.399987 0.799974 0.333424 Mg\n0.800053 0.199946 0.333691 Mg\n0.399893 0.199947 0.333691 Mg\n0.800053 0.600107 0.333691 Mg\n0.266034 0.133017 0.500000 Mg\n0.866983 0.133017 0.500000 Mg\n0.066546 0.133091 0.500000 Mg\n0.466864 0.133627 0.500000 Mg\n0.666763 0.133627 0.500000 Mg\n0.266392 0.332656 0.500000 Mg\n0.066265 0.332657 0.500000 Mg\n0.866373 0.333237 0.500000 Mg\n0.466864 0.333237 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266416 0.532832 0.500000 Mg\n0.065933 0.532967 0.500000 Mg\n0.467033 0.532967 0.500000 Mg\n0.666763 0.533136 0.500000 Mg\n0.866373 0.533136 0.500000 Mg\n0.266416 0.733584 0.500000 Mg\n0.467167 0.733584 0.500000 Mg\n0.667344 0.733608 0.500000 Mg\n0.066265 0.733608 0.500000 Mg\n0.866983 0.733966 0.500000 Mg\n0.066546 0.933453 0.500000 Mg\n0.866908 0.933454 0.500000 Mg\n0.467033 0.934067 0.500000 Mg\n0.266392 0.933735 0.500000 Mg\n0.667344 0.933735 0.500000 Mg\n0.800053 0.199946 0.666309 Mg\n0.399893 0.199947 0.666309 Mg\n0.800053 0.600107 0.666309 Mg\n0.399987 0.600013 0.666576 Mg\n0.200026 0.600013 0.666576 Mg\n0.399987 0.799974 0.666576 Mg\n0.599824 0.199648 0.666497 Mg\n0.800352 0.400177 0.666497 Mg\n0.599824 0.400177 0.666497 Mg\n0.200031 0.400061 0.666840 Mg\n0.200031 0.799969 0.666840 Mg\n0.599939 0.799969 0.666840 Mg\n0.399284 0.399449 0.667316 Mg\n0.000167 0.399450 0.667316 Mg\n0.600551 0.600716 0.667316 Mg\n0.000167 0.600716 0.667316 Mg\n0.399284 0.999834 0.667316 Mg\n0.600551 0.999834 0.667316 Mg\n-0.000000 0.000000 0.667698 Mg\n0.000363 0.198991 0.669246 Mg\n0.198628 0.198991 0.669246 Mg\n0.000363 0.801372 0.669246 Mg\n0.801009 0.801372 0.669246 Mg\n0.801009 0.999636 0.669246 Mg\n0.198628 0.999637 0.669246 Mg\n0.268838 0.134419 0.833111 Mg\n0.865581 0.134419 0.833111 Mg\n0.865581 0.731162 0.833111 Mg\n0.666666 0.333333 0.833312 Mg\n0.467091 0.133658 0.833237 Mg\n0.666568 0.133659 0.833237 Mg\n0.467091 0.333432 0.833237 Mg\n0.866342 0.333432 0.833237 Mg\n0.666568 0.532909 0.833237 Mg\n0.866342 0.532909 0.833237 Mg\n0.266466 0.532930 0.833673 Mg\n0.266466 0.733534 0.833673 Mg\n0.467070 0.733534 0.833673 Mg\n0.466704 0.533296 0.833988 Mg\n0.066594 0.533296 0.833988 Mg\n0.466704 0.933406 0.833988 Mg\n0.264925 0.331170 0.834449 Mg\n0.066243 0.331170 0.834449 Mg\n0.668830 0.735074 0.834449 Mg\n0.066243 0.735074 0.834449 Mg\n0.264925 0.933756 0.834449 Mg\n0.668830 0.933756 0.834449 Mg\n0.063146 0.126293 0.843220 Mg\n0.873706 0.936853 0.843220 Mg\n0.063146 0.936853 0.843220 Mg\n-0.000000 0.000000 -0.000000 Tc\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Tc"
],
"chemical_system": "Mg-Tc",
"density": 1.7998243872229973,
"density_atomic": 0.04371134325235334,
"volume": 3431.603534442385,
"volume_molar": 13.777066344617035,
"formula_full": "Mg149 Tc1",
"formula_reduced": "Mg149Tc",
"formula_anonymous": "AB149",
"energy": -251.6035373,
"energy_per_atom": -1.6773569153333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.6035373,
"band_gap": 0.0977999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0122616,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.955000Z",
"spacegroup": 187
},
{
"id": "mp-1185582",
"created_at": "2022-09-04T14:42:51.616827Z",
"structure_string": "Mg149 Rh1\n1.0\n13.769790 -7.949997 0.000000\n0.000000 15.899992 -0.000000\n0.000000 0.000000 15.660700\nMg Rh\n149 1\ndirect\n0.602385 0.000259 0.000000 Mg\n0.397873 0.000259 0.000000 Mg\n0.811352 0.001905 -0.000000 Mg\n0.190553 0.001905 -0.000000 Mg\n0.998095 0.188648 0.000000 Mg\n0.190553 0.188648 -0.000000 Mg\n0.397617 0.198808 -0.000000 Mg\n0.801192 0.198809 0.000000 Mg\n0.599698 0.199396 0.000000 Mg\n0.198285 0.396569 -0.000000 Mg\n0.397873 0.397614 -0.000000 Mg\n0.999741 0.397615 -0.000000 Mg\n0.599698 0.400302 0.000000 Mg\n0.800605 0.400302 0.000000 Mg\n0.400148 0.599851 0.000000 Mg\n0.199703 0.599852 0.000000 Mg\n0.999741 0.602126 -0.000000 Mg\n0.602385 0.602127 -0.000000 Mg\n0.801192 0.602383 0.000000 Mg\n0.400148 0.800297 -0.000000 Mg\n0.198285 0.801716 -0.000000 Mg\n0.603432 0.801716 -0.000000 Mg\n0.998095 0.809447 -0.000000 Mg\n0.811352 0.809447 -0.000000 Mg\n0.063455 0.126909 0.157135 Mg\n0.063455 0.936545 0.157135 Mg\n0.873091 0.936545 0.157135 Mg\n0.065963 0.330700 0.165352 Mg\n0.264738 0.330701 0.165352 Mg\n0.669299 0.735262 0.165352 Mg\n0.065963 0.735262 0.165352 Mg\n0.669299 0.934037 0.165352 Mg\n0.264738 0.934037 0.165352 Mg\n0.466796 0.533204 0.166033 Mg\n0.066410 0.533205 0.166033 Mg\n0.466796 0.933590 0.166033 Mg\n0.266243 0.532487 0.165934 Mg\n0.467514 0.733757 0.165934 Mg\n0.266243 0.733757 0.165934 Mg\n0.666437 0.133870 0.166675 Mg\n0.467434 0.133870 0.166675 Mg\n0.467434 0.333563 0.166675 Mg\n0.866130 0.333563 0.166675 Mg\n0.666437 0.532566 0.166675 Mg\n0.866130 0.532566 0.166675 Mg\n0.666667 0.333333 0.166685 Mg\n0.268585 0.134292 0.167235 Mg\n0.865708 0.134293 0.167235 Mg\n0.865708 0.731415 0.167235 Mg\n-0.000000 0.000000 0.331420 Mg\n0.000276 0.198943 0.331246 Mg\n0.198666 0.198943 0.331246 Mg\n0.000276 0.801333 0.331246 Mg\n0.801057 0.801333 0.331246 Mg\n0.198666 0.999723 0.331246 Mg\n0.801057 0.999724 0.331246 Mg\n0.600409 0.999740 0.332638 Mg\n0.399333 0.999740 0.332638 Mg\n0.000260 0.399591 0.332638 Mg\n0.399333 0.399591 0.332638 Mg\n0.600409 0.600668 0.332638 Mg\n0.000260 0.600668 0.332638 Mg\n0.199937 0.399876 0.332834 Mg\n0.199937 0.800063 0.332834 Mg\n0.600124 0.800063 0.332834 Mg\n0.199970 0.599985 0.333113 Mg\n0.400015 0.599985 0.333113 Mg\n0.400015 0.800030 0.333113 Mg\n0.599637 0.199273 0.333573 Mg\n0.800727 0.400363 0.333573 Mg\n0.599637 0.400364 0.333573 Mg\n0.399643 0.199822 0.333658 Mg\n0.800178 0.199822 0.333658 Mg\n0.800178 0.600357 0.333658 Mg\n0.066727 0.133454 0.500000 Mg\n0.266141 0.133070 0.500000 Mg\n0.866929 0.133071 0.500000 Mg\n0.466927 0.133425 0.500000 Mg\n0.666498 0.133425 0.500000 Mg\n0.066418 0.332677 0.500000 Mg\n0.266260 0.332677 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466927 0.333502 0.500000 Mg\n0.866576 0.333502 0.500000 Mg\n0.266416 0.532830 0.500000 Mg\n0.466821 0.533179 0.500000 Mg\n0.066358 0.533179 0.500000 Mg\n0.666498 0.533073 0.500000 Mg\n0.866576 0.533074 0.500000 Mg\n0.266416 0.733584 0.500000 Mg\n0.467169 0.733584 0.500000 Mg\n0.667323 0.733740 0.500000 Mg\n0.066418 0.733741 0.500000 Mg\n0.866929 0.733859 0.500000 Mg\n0.466821 0.933641 0.500000 Mg\n0.066727 0.933274 0.500000 Mg\n0.866546 0.933274 0.500000 Mg\n0.266260 0.933582 0.500000 Mg\n0.667323 0.933582 0.500000 Mg\n0.399643 0.199822 0.666342 Mg\n0.800178 0.199822 0.666342 Mg\n0.800178 0.600357 0.666342 Mg\n0.599637 0.199273 0.666427 Mg\n0.800727 0.400363 0.666427 Mg\n0.599637 0.400364 0.666427 Mg\n0.199970 0.599985 0.666887 Mg\n0.400015 0.599985 0.666887 Mg\n0.400015 0.800030 0.666887 Mg\n0.199937 0.399876 0.667166 Mg\n0.199937 0.800063 0.667166 Mg\n0.600124 0.800063 0.667166 Mg\n0.600409 0.999740 0.667362 Mg\n0.399333 0.999740 0.667362 Mg\n0.000260 0.399591 0.667362 Mg\n0.399333 0.399591 0.667362 Mg\n0.600409 0.600668 0.667362 Mg\n0.000260 0.600668 0.667362 Mg\n0.000276 0.198943 0.668754 Mg\n0.198666 0.198943 0.668754 Mg\n0.000276 0.801333 0.668754 Mg\n0.801057 0.801333 0.668754 Mg\n0.198666 0.999723 0.668754 Mg\n0.801057 0.999724 0.668754 Mg\n-0.000000 0.000000 0.668580 Mg\n0.268585 0.134292 0.832765 Mg\n0.865708 0.134293 0.832765 Mg\n0.865708 0.731415 0.832765 Mg\n0.666667 0.333333 0.833314 Mg\n0.666437 0.133870 0.833324 Mg\n0.467434 0.133870 0.833324 Mg\n0.467434 0.333563 0.833324 Mg\n0.866130 0.333563 0.833324 Mg\n0.666437 0.532566 0.833324 Mg\n0.866130 0.532566 0.833324 Mg\n0.266243 0.532487 0.834066 Mg\n0.467514 0.733757 0.834066 Mg\n0.266243 0.733757 0.834066 Mg\n0.466796 0.533204 0.833967 Mg\n0.066410 0.533205 0.833967 Mg\n0.466796 0.933590 0.833967 Mg\n0.065963 0.330700 0.834649 Mg\n0.264738 0.330701 0.834649 Mg\n0.669299 0.735262 0.834649 Mg\n0.065963 0.735262 0.834649 Mg\n0.669299 0.934037 0.834649 Mg\n0.264738 0.934037 0.834649 Mg\n0.063455 0.126909 0.842865 Mg\n0.063455 0.936545 0.842865 Mg\n0.873091 0.936545 0.842865 Mg\n-0.000000 0.000000 0.000000 Rh\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Rh"
],
"chemical_system": "Mg-Rh",
"density": 1.803699771780629,
"density_atomic": 0.0437477645492679,
"volume": 3428.746623866298,
"volume_molar": 13.765596532865082,
"formula_full": "Mg149 Rh1",
"formula_reduced": "Mg149Rh",
"formula_anonymous": "AB149",
"energy": -250.52508375,
"energy_per_atom": -1.670167225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.52508375,
"band_gap": 0.0438,
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"is_magnetic": false,
"total_magnetization": 0.0095231,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.671000Z",
"spacegroup": 187
},
{
"id": "mp-1185557",
"created_at": "2022-09-04T14:42:54.248581Z",
"structure_string": "Mg149 Bi1\n1.0\n13.857159 -8.000439 0.000000\n-0.000000 16.000879 -0.000000\n0.000000 0.000000 15.621934\nMg Bi\n149 1\ndirect\n0.796495 0.001011 -0.000000 Mg\n0.204515 0.001011 -0.000000 Mg\n0.799707 0.200292 -0.000000 Mg\n0.400585 0.200292 -0.000000 Mg\n0.600201 0.200402 -0.000000 Mg\n0.204515 0.203505 -0.000000 Mg\n0.998989 0.203505 -0.000000 Mg\n0.199845 0.399690 -0.000000 Mg\n0.799598 0.399800 -0.000000 Mg\n0.600201 0.399800 -0.000000 Mg\n0.000170 0.401199 -0.000000 Mg\n0.401030 0.401199 -0.000000 Mg\n0.000170 0.598970 -0.000000 Mg\n0.598801 0.598970 -0.000000 Mg\n0.799707 0.599415 -0.000000 Mg\n0.399880 0.600120 -0.000000 Mg\n0.200242 0.600121 -0.000000 Mg\n0.796495 0.795485 -0.000000 Mg\n0.998989 0.795485 -0.000000 Mg\n0.399880 0.799758 -0.000000 Mg\n0.199845 0.800155 -0.000000 Mg\n0.600310 0.800156 -0.000000 Mg\n0.598801 0.999830 -0.000000 Mg\n0.401030 0.999830 -0.000000 Mg\n0.466818 0.133377 0.166336 Mg\n0.666559 0.133377 0.166336 Mg\n0.466818 0.333441 0.166336 Mg\n0.866623 0.333441 0.166336 Mg\n0.666559 0.533182 0.166336 Mg\n0.866623 0.533182 0.166336 Mg\n0.666667 0.333333 0.166540 Mg\n0.266682 0.533364 0.166545 Mg\n0.266682 0.733318 0.166545 Mg\n0.466636 0.733318 0.166545 Mg\n0.066397 0.333413 0.166446 Mg\n0.267018 0.333413 0.166446 Mg\n0.666586 0.732982 0.166446 Mg\n0.066397 0.732983 0.166446 Mg\n0.666586 0.933603 0.166446 Mg\n0.267018 0.933603 0.166446 Mg\n0.466557 0.533443 0.166508 Mg\n0.066886 0.533443 0.166508 Mg\n0.466557 0.933114 0.166508 Mg\n0.267302 0.133651 0.167210 Mg\n0.866349 0.133651 0.167210 Mg\n0.866349 0.732698 0.167210 Mg\n0.067582 0.135164 0.170198 Mg\n0.864836 0.932418 0.170198 Mg\n0.067582 0.932418 0.170198 Mg\n0.199910 0.399820 0.332905 Mg\n0.199910 0.800090 0.332905 Mg\n0.600180 0.800090 0.332905 Mg\n0.799886 0.200114 0.333092 Mg\n0.400227 0.200114 0.333092 Mg\n0.799886 0.599772 0.333092 Mg\n0.600168 0.200335 0.333054 Mg\n0.799665 0.399832 0.333054 Mg\n0.600168 0.399832 0.333054 Mg\n0.399989 0.000029 0.333264 Mg\n0.600039 0.000029 0.333264 Mg\n0.999971 0.399961 0.333264 Mg\n0.399989 0.399961 0.333264 Mg\n0.999971 0.600011 0.333264 Mg\n0.600039 0.600011 0.333264 Mg\n0.399867 0.600132 0.333102 Mg\n0.200265 0.600133 0.333102 Mg\n0.399867 0.799735 0.333102 Mg\n-0.000000 0.000000 0.333757 Mg\n0.799965 0.000251 0.334357 Mg\n0.200287 0.000251 0.334357 Mg\n0.999749 0.200035 0.334357 Mg\n0.200287 0.200035 0.334357 Mg\n0.799965 0.799714 0.334357 Mg\n0.999749 0.799714 0.334357 Mg\n0.466662 0.133155 0.500000 Mg\n0.666493 0.133155 0.500000 Mg\n0.066564 0.133128 0.500000 Mg\n0.266786 0.133394 0.500000 Mg\n0.866607 0.133394 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.066744 0.333443 0.500000 Mg\n0.266700 0.333443 0.500000 Mg\n0.866845 0.333507 0.500000 Mg\n0.466662 0.333507 0.500000 Mg\n0.866845 0.533338 0.500000 Mg\n0.666493 0.533338 0.500000 Mg\n0.466625 0.533375 0.500000 Mg\n0.066750 0.533375 0.500000 Mg\n0.266620 0.533240 0.500000 Mg\n0.866607 0.733214 0.500000 Mg\n0.266620 0.733380 0.500000 Mg\n0.466760 0.733380 0.500000 Mg\n0.066744 0.733300 0.500000 Mg\n0.666557 0.733300 0.500000 Mg\n0.466625 0.933250 0.500000 Mg\n0.266700 0.933256 0.500000 Mg\n0.666557 0.933256 0.500000 Mg\n0.066564 0.933436 0.500000 Mg\n0.866872 0.933436 0.500000 Mg\n0.799965 0.000251 0.665643 Mg\n0.200287 0.000251 0.665643 Mg\n0.999749 0.200035 0.665643 Mg\n0.200287 0.200035 0.665643 Mg\n0.799965 0.799714 0.665643 Mg\n0.999749 0.799714 0.665643 Mg\n0.000000 0.000000 0.666243 Mg\n0.399867 0.600132 0.666898 Mg\n0.200265 0.600133 0.666898 Mg\n0.399867 0.799735 0.666898 Mg\n0.399989 0.000029 0.666736 Mg\n0.600039 0.000029 0.666736 Mg\n0.999971 0.399961 0.666736 Mg\n0.399989 0.399961 0.666736 Mg\n0.999971 0.600011 0.666736 Mg\n0.600039 0.600011 0.666736 Mg\n0.600168 0.200335 0.666946 Mg\n0.799665 0.399832 0.666946 Mg\n0.600168 0.399832 0.666946 Mg\n0.799886 0.200114 0.666908 Mg\n0.400227 0.200114 0.666908 Mg\n0.799886 0.599772 0.666908 Mg\n0.199910 0.399820 0.667095 Mg\n0.199910 0.800090 0.667095 Mg\n0.600180 0.800090 0.667095 Mg\n0.067582 0.135164 0.829802 Mg\n0.864836 0.932418 0.829802 Mg\n0.067582 0.932418 0.829802 Mg\n0.267302 0.133651 0.832790 Mg\n0.866349 0.133651 0.832790 Mg\n0.866349 0.732698 0.832790 Mg\n0.466557 0.533443 0.833492 Mg\n0.066886 0.533443 0.833492 Mg\n0.466557 0.933114 0.833492 Mg\n0.066397 0.333413 0.833554 Mg\n0.267018 0.333413 0.833554 Mg\n0.666586 0.732982 0.833554 Mg\n0.066397 0.732983 0.833554 Mg\n0.666586 0.933603 0.833554 Mg\n0.267018 0.933603 0.833554 Mg\n0.266682 0.533364 0.833455 Mg\n0.266682 0.733318 0.833455 Mg\n0.466636 0.733318 0.833455 Mg\n0.666667 0.333333 0.833460 Mg\n0.466818 0.133377 0.833664 Mg\n0.666559 0.133377 0.833664 Mg\n0.466818 0.333441 0.833664 Mg\n0.866623 0.333441 0.833664 Mg\n0.666559 0.533182 0.833664 Mg\n0.866623 0.533182 0.833664 Mg\n0.000000 0.000000 -0.000000 Bi\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Bi"
],
"chemical_system": "Bi-Mg",
"density": 1.8362984437972254,
"density_atomic": 0.043305037515170265,
"volume": 3463.800255280999,
"volume_molar": 13.906328467884073,
"formula_full": "Mg149 Bi1",
"formula_reduced": "Mg149Bi",
"formula_anonymous": "AB149",
"energy": -246.4498248,
"energy_per_atom": -1.642998832,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.4498248,
"band_gap": 0.2863000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0345469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.734000Z",
"spacegroup": 187
},
{
"id": "mp-1185584",
"created_at": "2022-09-04T14:47:18.558068Z",
"structure_string": "Mg149 Cl1\n1.0\n13.781632 -7.956849 0.000000\n0.000000 15.913698 0.000000\n0.000000 0.000000 15.613468\nMg Cl\n149 1\ndirect\n0.202604 0.000880 0.000000 Mg\n0.798276 0.000881 0.000000 Mg\n0.799759 0.200241 0.000000 Mg\n0.400483 0.200241 0.000000 Mg\n0.600412 0.200824 0.000000 Mg\n0.999118 0.201723 -0.000000 Mg\n0.202604 0.201724 0.000000 Mg\n0.199932 0.399865 0.000000 Mg\n0.600412 0.399588 -0.000000 Mg\n0.799176 0.399588 -0.000000 Mg\n0.400802 0.401259 -0.000000 Mg\n0.000457 0.401259 0.000000 Mg\n0.598741 0.599198 -0.000000 Mg\n0.000457 0.599198 0.000000 Mg\n0.799759 0.599518 0.000000 Mg\n0.200962 0.600481 0.000000 Mg\n0.399520 0.600482 0.000000 Mg\n0.999118 0.797395 -0.000000 Mg\n0.798276 0.797395 -0.000000 Mg\n0.399520 0.799038 0.000000 Mg\n0.199932 0.800068 -0.000000 Mg\n0.600135 0.800068 0.000000 Mg\n0.598741 0.999543 -0.000000 Mg\n0.400802 0.999543 -0.000000 Mg\n0.666667 0.333333 0.166043 Mg\n0.667031 0.133351 0.166264 Mg\n0.466320 0.133351 0.166264 Mg\n0.466320 0.332969 0.166264 Mg\n0.866649 0.332969 0.166264 Mg\n0.866649 0.533680 0.166264 Mg\n0.667031 0.533680 0.166264 Mg\n0.266552 0.533103 0.166388 Mg\n0.266552 0.733448 0.166388 Mg\n0.466897 0.733448 0.166388 Mg\n0.066711 0.333149 0.166506 Mg\n0.266439 0.333150 0.166506 Mg\n0.666850 0.733561 0.166506 Mg\n0.066711 0.733561 0.166506 Mg\n0.666850 0.933289 0.166506 Mg\n0.266439 0.933289 0.166506 Mg\n0.265825 0.132912 0.166799 Mg\n0.867088 0.132913 0.166799 Mg\n0.867088 0.734175 0.166799 Mg\n0.466500 0.533500 0.166847 Mg\n0.067001 0.533501 0.166847 Mg\n0.466500 0.932999 0.166847 Mg\n0.066939 0.133878 0.168348 Mg\n0.866122 0.933061 0.168348 Mg\n0.066939 0.933061 0.168348 Mg\n0.000000 0.000000 0.331717 Mg\n0.399818 0.199909 0.332763 Mg\n0.800091 0.199909 0.332763 Mg\n0.800091 0.600182 0.332763 Mg\n0.600129 0.200258 0.332889 Mg\n0.600129 0.399870 0.332889 Mg\n0.799742 0.399871 0.332889 Mg\n0.199973 0.399947 0.332869 Mg\n0.199973 0.800027 0.332869 Mg\n0.600053 0.800027 0.332869 Mg\n0.399914 0.600086 0.333171 Mg\n0.200173 0.600087 0.333171 Mg\n0.399914 0.799828 0.333171 Mg\n0.400250 0.999980 0.333453 Mg\n0.599731 0.999981 0.333453 Mg\n0.000020 0.400269 0.333453 Mg\n0.400250 0.400269 0.333453 Mg\n0.599731 0.599750 0.333453 Mg\n0.000020 0.599751 0.333453 Mg\n0.200362 0.999971 0.334119 Mg\n0.799610 0.999971 0.334119 Mg\n0.000029 0.200390 0.334119 Mg\n0.200362 0.200390 0.334119 Mg\n0.799610 0.799638 0.334119 Mg\n0.000029 0.799639 0.334119 Mg\n0.066513 0.133025 0.500000 Mg\n0.866491 0.133509 0.500000 Mg\n0.267017 0.133509 0.500000 Mg\n0.666758 0.133464 0.500000 Mg\n0.466706 0.133464 0.500000 Mg\n0.866536 0.333242 0.500000 Mg\n0.466706 0.333242 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.067079 0.333593 0.500000 Mg\n0.266514 0.333593 0.500000 Mg\n0.866536 0.533294 0.500000 Mg\n0.666758 0.533294 0.500000 Mg\n0.466676 0.533324 0.500000 Mg\n0.066648 0.533324 0.500000 Mg\n0.266616 0.533231 0.500000 Mg\n0.866491 0.732982 0.500000 Mg\n0.266616 0.733384 0.500000 Mg\n0.466768 0.733384 0.500000 Mg\n0.666407 0.733485 0.500000 Mg\n0.067079 0.733486 0.500000 Mg\n0.266514 0.932921 0.500000 Mg\n0.666407 0.932921 0.500000 Mg\n0.466676 0.933352 0.500000 Mg\n0.066513 0.933487 0.500000 Mg\n0.866975 0.933488 0.500000 Mg\n0.200362 0.999971 0.665881 Mg\n0.799610 0.999971 0.665881 Mg\n0.000029 0.200390 0.665881 Mg\n0.200362 0.200390 0.665881 Mg\n0.799610 0.799638 0.665881 Mg\n0.000029 0.799639 0.665881 Mg\n0.400250 0.999980 0.666547 Mg\n0.599731 0.999981 0.666547 Mg\n0.000020 0.400269 0.666547 Mg\n0.400250 0.400269 0.666547 Mg\n0.599731 0.599750 0.666547 Mg\n0.000020 0.599751 0.666547 Mg\n0.399914 0.600086 0.666829 Mg\n0.200173 0.600087 0.666829 Mg\n0.399914 0.799828 0.666829 Mg\n0.199973 0.399947 0.667130 Mg\n0.199973 0.800027 0.667130 Mg\n0.600053 0.800027 0.667130 Mg\n0.600129 0.200258 0.667112 Mg\n0.600129 0.399870 0.667112 Mg\n0.799742 0.399871 0.667112 Mg\n0.399818 0.199909 0.667237 Mg\n0.800091 0.199909 0.667237 Mg\n0.800091 0.600182 0.667237 Mg\n0.000000 0.000000 0.668283 Mg\n0.066939 0.133878 0.831652 Mg\n0.866122 0.933061 0.831652 Mg\n0.066939 0.933061 0.831652 Mg\n0.466500 0.533500 0.833153 Mg\n0.067001 0.533501 0.833153 Mg\n0.466500 0.932999 0.833153 Mg\n0.265825 0.132912 0.833200 Mg\n0.867088 0.132913 0.833200 Mg\n0.867088 0.734175 0.833200 Mg\n0.066711 0.333149 0.833494 Mg\n0.266439 0.333150 0.833494 Mg\n0.666850 0.733561 0.833494 Mg\n0.066711 0.733561 0.833494 Mg\n0.666850 0.933289 0.833494 Mg\n0.266439 0.933289 0.833494 Mg\n0.266552 0.533103 0.833612 Mg\n0.266552 0.733448 0.833612 Mg\n0.466897 0.733448 0.833612 Mg\n0.667031 0.133351 0.833736 Mg\n0.466320 0.133351 0.833736 Mg\n0.466320 0.332969 0.833736 Mg\n0.866649 0.332969 0.833736 Mg\n0.866649 0.533680 0.833736 Mg\n0.667031 0.533680 0.833736 Mg\n0.666667 0.333333 0.833957 Mg\n-0.000001 -0.000000 0.000000 Cl\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Cl"
],
"chemical_system": "Cl-Mg",
"density": 1.7733350817337665,
"density_atomic": 0.04380464049258706,
"volume": 3424.2947393983086,
"volume_molar": 13.747723282922754,
"formula_full": "Mg149 Cl1",
"formula_reduced": "Mg149Cl",
"formula_anonymous": "AB149",
"energy": -245.19215374,
"energy_per_atom": -1.6346143582666668,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -244.57815374,
"band_gap": 0.1198000000000001,
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"total_magnetization": 0.0008492,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.430000Z",
"spacegroup": 187
}
]
}