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{
"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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"energy_uncorrected": -244.57815374,
"band_gap": 0.1198000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008492,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.430000Z",
"spacegroup": 187
},
{
"id": "mp-1185599",
"created_at": "2022-09-04T14:44:00.570345Z",
"structure_string": "Mg149 Ni1\n1.0\n13.774543 -7.952739 0.000000\n0.000000 15.905478 -0.000000\n0.000000 -0.000000 15.637173\nMg Ni\n149 1\ndirect\n0.601934 0.000143 -0.000000 Mg\n0.398208 0.000144 -0.000000 Mg\n0.809640 0.001727 -0.000000 Mg\n0.192089 0.001728 -0.000000 Mg\n0.192089 0.190360 -0.000000 Mg\n0.998273 0.190361 -0.000000 Mg\n0.801075 0.198925 -0.000000 Mg\n0.397849 0.198925 -0.000000 Mg\n0.599748 0.199497 -0.000000 Mg\n0.198382 0.396764 -0.000000 Mg\n0.999856 0.398065 -0.000000 Mg\n0.398208 0.398065 -0.000000 Mg\n0.800502 0.400252 -0.000000 Mg\n0.599748 0.400252 -0.000000 Mg\n0.199695 0.599847 -0.000000 Mg\n0.400153 0.599847 -0.000000 Mg\n0.999856 0.601791 -0.000000 Mg\n0.601934 0.601791 -0.000000 Mg\n0.801075 0.602152 -0.000000 Mg\n0.400153 0.800305 -0.000000 Mg\n0.198382 0.801618 -0.000000 Mg\n0.603236 0.801618 -0.000000 Mg\n0.998273 0.807911 -0.000000 Mg\n0.809640 0.807911 -0.000000 Mg\n0.063782 0.127563 0.158790 Mg\n0.063782 0.936218 0.158790 Mg\n0.872436 0.936218 0.158790 Mg\n0.065902 0.330854 0.165425 Mg\n0.264953 0.330855 0.165425 Mg\n0.669146 0.735048 0.165425 Mg\n0.065902 0.735048 0.165425 Mg\n0.669146 0.934098 0.165425 Mg\n0.264953 0.934099 0.165425 Mg\n0.466765 0.533235 0.166039 Mg\n0.066471 0.533235 0.166039 Mg\n0.466765 0.933529 0.166039 Mg\n0.266220 0.532440 0.165962 Mg\n0.266220 0.733780 0.165962 Mg\n0.467561 0.733780 0.165962 Mg\n0.467141 0.133636 0.166588 Mg\n0.666495 0.133636 0.166588 Mg\n0.467141 0.333505 0.166588 Mg\n0.866364 0.333505 0.166588 Mg\n0.666495 0.532859 0.166588 Mg\n0.866364 0.532859 0.166588 Mg\n0.666666 0.333333 0.166623 Mg\n0.865997 0.134003 0.167100 Mg\n0.268006 0.134003 0.167100 Mg\n0.865997 0.731993 0.167100 Mg\n-0.000000 0.000000 0.331092 Mg\n0.198692 0.199048 0.331652 Mg\n0.000356 0.199049 0.331652 Mg\n0.000356 0.801308 0.331652 Mg\n0.800952 0.801308 0.331652 Mg\n0.198692 0.999643 0.331652 Mg\n0.800952 0.999644 0.331652 Mg\n0.000235 0.399639 0.332697 Mg\n0.399405 0.399640 0.332697 Mg\n0.600360 0.600594 0.332697 Mg\n0.000235 0.600595 0.332697 Mg\n0.399405 0.999765 0.332697 Mg\n0.600360 0.999765 0.332697 Mg\n0.199877 0.399752 0.332805 Mg\n0.199877 0.800123 0.332805 Mg\n0.600247 0.800123 0.332805 Mg\n0.200005 0.600002 0.333033 Mg\n0.399998 0.600003 0.333033 Mg\n0.399998 0.799995 0.333033 Mg\n0.599804 0.199607 0.333401 Mg\n0.800392 0.400197 0.333401 Mg\n0.599804 0.400197 0.333401 Mg\n0.800168 0.199832 0.333588 Mg\n0.399665 0.199832 0.333588 Mg\n0.800168 0.600335 0.333588 Mg\n0.066560 0.133121 0.500000 Mg\n0.866937 0.133063 0.500000 Mg\n0.266126 0.133063 0.500000 Mg\n0.466688 0.133272 0.500000 Mg\n0.666583 0.133273 0.500000 Mg\n0.266323 0.332671 0.500000 Mg\n0.066349 0.332671 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.866728 0.333417 0.500000 Mg\n0.466688 0.333417 0.500000 Mg\n0.266452 0.532903 0.500000 Mg\n0.066443 0.533222 0.500000 Mg\n0.466778 0.533222 0.500000 Mg\n0.666583 0.533312 0.500000 Mg\n0.866728 0.533312 0.500000 Mg\n0.266452 0.733548 0.500000 Mg\n0.467097 0.733548 0.500000 Mg\n0.066349 0.733677 0.500000 Mg\n0.667329 0.733677 0.500000 Mg\n0.866937 0.733874 0.500000 Mg\n0.466778 0.933556 0.500000 Mg\n0.866879 0.933440 0.500000 Mg\n0.066560 0.933440 0.500000 Mg\n0.266323 0.933651 0.500000 Mg\n0.667329 0.933651 0.500000 Mg\n0.800168 0.199832 0.666411 Mg\n0.399665 0.199832 0.666411 Mg\n0.800168 0.600335 0.666411 Mg\n0.599804 0.199607 0.666598 Mg\n0.800392 0.400197 0.666598 Mg\n0.599804 0.400197 0.666598 Mg\n0.200005 0.600002 0.666966 Mg\n0.399998 0.600003 0.666966 Mg\n0.399998 0.799995 0.666966 Mg\n0.199877 0.399752 0.667195 Mg\n0.199877 0.800123 0.667195 Mg\n0.600247 0.800123 0.667195 Mg\n0.000235 0.399639 0.667303 Mg\n0.399405 0.399640 0.667303 Mg\n0.600360 0.600594 0.667303 Mg\n0.000235 0.600595 0.667303 Mg\n0.399405 0.999765 0.667303 Mg\n0.600360 0.999765 0.667303 Mg\n0.198692 0.199048 0.668348 Mg\n0.000356 0.199049 0.668348 Mg\n0.000356 0.801308 0.668348 Mg\n0.800952 0.801308 0.668348 Mg\n0.198692 0.999643 0.668348 Mg\n0.800952 0.999644 0.668348 Mg\n-0.000000 0.000000 0.668908 Mg\n0.865997 0.134003 0.832900 Mg\n0.268006 0.134003 0.832900 Mg\n0.865997 0.731993 0.832900 Mg\n0.666666 0.333333 0.833377 Mg\n0.467141 0.133636 0.833412 Mg\n0.666495 0.133636 0.833412 Mg\n0.467141 0.333505 0.833412 Mg\n0.866364 0.333505 0.833412 Mg\n0.666495 0.532859 0.833412 Mg\n0.866364 0.532859 0.833412 Mg\n0.266220 0.532440 0.834037 Mg\n0.266220 0.733780 0.834037 Mg\n0.467561 0.733780 0.834037 Mg\n0.466765 0.533235 0.833961 Mg\n0.066471 0.533235 0.833961 Mg\n0.466765 0.933529 0.833961 Mg\n0.065902 0.330854 0.834575 Mg\n0.264953 0.330855 0.834575 Mg\n0.669146 0.735048 0.834575 Mg\n0.065902 0.735048 0.834575 Mg\n0.669146 0.934098 0.834575 Mg\n0.264953 0.934099 0.834575 Mg\n0.063782 0.127563 0.841210 Mg\n0.063782 0.936218 0.841210 Mg\n0.872436 0.936218 0.841210 Mg\n-0.000000 0.000000 -0.000000 Ni\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Ni"
],
"chemical_system": "Mg-Ni",
"density": 1.7837380791851842,
"density_atomic": 0.043783360683679926,
"volume": 3425.959032329647,
"volume_molar": 13.754405020455016,
"formula_full": "Mg149 Ni1",
"formula_reduced": "Mg149Ni",
"formula_anonymous": "AB149",
"energy": -247.88104597,
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"energy_uncorrected": -247.88104597,
"band_gap": 0.0143999999999997,
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"total_magnetization": 0.0010862,
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"updated_at": "2021-11-28T01:36:27.077000Z",
"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",
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"elements": [
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],
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"volume_molar": 13.765596532865082,
"formula_full": "Mg149 Rh1",
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"updated_at": "2021-11-28T01:35:54.671000Z",
"spacegroup": 187
},
{
"id": "mp-685031",
"created_at": "2022-09-04T14:41:05.302180Z",
"structure_string": "Tb48 Se90\n1.0\n11.638537 0.317023 -0.425217\n-0.245549 11.759959 -0.396259\n-0.196924 -1.018115 25.083392\nTb Se\n48 90\ndirect\n0.985630 0.251023 0.247866 Tb\n0.999943 0.246914 0.749800 Tb\n0.152976 0.851295 0.332811 Tb\n0.139659 0.864886 0.839777 Tb\n0.123113 0.850900 0.170133 Tb\n0.113557 0.855076 0.673794 Tb\n0.148245 0.858378 0.002131 Tb\n0.156651 0.852656 0.511533 Tb\n0.217813 0.510860 0.245690 Tb\n0.217689 0.514969 0.746696 Tb\n0.247900 0.492607 0.081094 Tb\n0.262665 0.511528 0.418803 Tb\n0.234599 0.497765 0.584250 Tb\n0.264946 0.508552 0.915920 Tb\n0.368011 0.107042 0.160858 Tb\n0.367794 0.100779 0.673860 Tb\n0.384605 0.105528 0.330162 Tb\n0.392495 0.106009 0.833326 Tb\n0.414773 0.133368 0.992330 Tb\n0.414825 0.129142 0.490656 Tb\n0.478646 0.761203 0.248359 Tb\n0.479931 0.763515 0.752965 Tb\n0.490848 0.722872 0.095237 Tb\n0.491235 0.720153 0.596733 Tb\n0.502723 0.771710 0.923564 Tb\n0.506602 0.767735 0.414889 Tb\n0.649185 0.398513 0.483928 Tb\n0.645241 0.393218 0.988639 Tb\n0.617461 0.333942 0.180690 Tb\n0.617588 0.333713 0.678468 Tb\n0.658456 0.348590 0.837637 Tb\n0.658357 0.347493 0.336122 Tb\n0.737471 0.972886 0.257349 Tb\n0.733759 0.986838 0.753123 Tb\n0.720586 0.995441 0.098590 Tb\n0.754466 0.034293 0.408420 Tb\n0.714957 0.994664 0.594130 Tb\n0.769663 0.027609 0.907783 Tb\n0.867426 0.614763 0.164847 Tb\n0.896665 0.615320 0.331469 Tb\n0.868934 0.611852 0.664217 Tb\n0.898366 0.602634 0.831304 Tb\n0.904164 0.621476 0.990880 Tb\n0.905459 0.628125 0.491606 Tb\n0.010811 0.275850 0.412761 Tb\n0.013827 0.269476 0.067164 Tb\n0.008788 0.219084 0.579323 Tb\n0.003580 0.260659 0.911547 Tb\n0.003511 0.988927 0.262744 Se\n0.993129 0.981903 0.761450 Se\n0.049945 0.687405 0.249523 Se\n0.048060 0.687235 0.750406 Se\n0.062013 0.693802 0.077718 Se\n0.079980 0.697399 0.417186 Se\n0.060523 0.686534 0.583315 Se\n0.076647 0.689075 0.916009 Se\n0.064551 0.440796 0.158495 Se\n0.078675 0.435689 0.330545 Se\n0.058615 0.428838 0.661190 Se\n0.079754 0.431680 0.832010 Se\n0.083180 0.435574 0.992600 Se\n0.082812 0.437592 0.494807 Se\n0.160091 0.110051 0.499672 Se\n0.125728 0.116337 0.332559 Se\n0.142972 0.131295 0.833793 Se\n0.096523 0.103388 0.155971 Se\n0.111110 0.104486 0.668777 Se\n0.249616 0.217205 0.066460 Se\n0.276472 0.263413 0.406700 Se\n0.253725 0.219827 0.576813 Se\n0.264843 0.251567 0.910444 Se\n0.273159 0.276658 0.757474 Se\n0.255102 0.254481 0.246196 Se\n0.301876 0.935086 0.249125 Se\n0.301130 0.933963 0.754919 Se\n0.294013 0.908843 0.095432 Se\n0.319420 0.938333 0.412430 Se\n0.293572 0.908053 0.604128 Se\n0.318479 0.944441 0.919835 Se\n0.332743 0.669816 0.327738 Se\n0.329973 0.674324 0.831771 Se\n0.308743 0.667026 0.673198 Se\n0.308416 0.666776 0.169835 Se\n0.323102 0.669855 0.003360 Se\n0.320952 0.663057 0.507960 Se\n0.394938 0.378430 0.995285 Se\n0.405332 0.378405 0.501168 Se\n0.367464 0.365282 0.182624 Se\n0.363704 0.357362 0.679666 Se\n0.494944 0.468517 0.589098 Se\n0.505472 0.474224 0.096995 Se\n0.523044 0.515232 0.897887 Se\n0.517831 0.510371 0.392727 Se\n0.555930 0.918829 0.174419 Se\n0.553880 0.916181 0.675785 Se\n0.566589 0.926661 0.334157 Se\n0.569794 0.926822 0.836580 Se\n0.644738 0.954444 0.988014 Se\n0.617618 0.957476 0.484326 Se\n0.548485 0.174541 0.093410 Se\n0.538817 0.167283 0.596871 Se\n0.573153 0.198551 0.911531 Se\n0.570039 0.200321 0.409746 Se\n0.547831 0.182669 0.258164 Se\n0.554481 0.181836 0.758129 Se\n0.813064 0.300950 0.121737 Se\n0.800882 0.313953 0.611542 Se\n0.612700 0.589917 0.179160 Se\n0.612188 0.593262 0.684085 Se\n0.452397 0.916749 0.538554 Se\n0.474015 0.917050 0.035659 Se\n0.639353 0.643458 0.999555 Se\n0.635167 0.646027 0.494381 Se\n0.721204 0.714465 0.261745 Se\n0.733900 0.719358 0.759161 Se\n0.751511 0.749760 0.077122 Se\n0.782006 0.768053 0.411618 Se\n0.744536 0.751408 0.576829 Se\n0.771739 0.752547 0.907616 Se\n0.821700 0.470522 0.067348 Se\n0.809681 0.484408 0.564467 Se\n0.828078 0.453387 0.409679 Se\n0.826804 0.446416 0.911112 Se\n0.846813 0.200828 0.483700 Se\n0.832840 0.210511 0.985949 Se\n0.803875 0.429778 0.256538 Se\n0.802530 0.425281 0.756021 Se\n0.793560 0.146551 0.187771 Se\n0.832693 0.176761 0.332231 Se\n0.803521 0.150053 0.680613 Se\n0.831607 0.175884 0.830398 Se\n0.895288 0.876373 0.346398 Se\n0.872161 0.861791 0.170289 Se\n0.873035 0.855646 0.833329 Se\n0.861557 0.859172 0.663336 Se\n0.014315 0.000369 0.932480 Se\n0.958764 0.971146 0.554598 Se\n0.992470 0.026220 0.072278 Se\n",
"nsites": 138,
"nelements": 2,
"elements": [
"Tb",
"Se"
],
"chemical_system": "Se-Tb",
"density": 7.134860659244871,
"density_atomic": 0.040241183444353644,
"volume": 3429.3226040638024,
"volume_molar": 14.965118429798526,
"formula_full": "Tb48 Se90",
"formula_reduced": "Tb8Se15",
"formula_anonymous": "A8B15",
"energy": -794.19458478,
"energy_per_atom": -5.755033223043478,
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"band_gap": 0.0933999999999999,
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"is_magnetic": false,
"total_magnetization": 1.07e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.015000Z",
"spacegroup": 1
},
{
"id": "mp-1196506",
"created_at": "2022-09-04T14:43:03.916342Z",
"structure_string": "Zr10 Si12 H72 C24 Br40 O12\n1.0\n-10.173764 0.000000 1.301801\n-0.076300 0.000000 -14.186231\n0.000000 -23.750825 0.000000\nZr Si H C Br O\n10 12 72 24 40 12\ndirect\n0.500000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.838877 0.099855 0.810321 Zr\n0.161123 0.400145 0.310321 Zr\n0.161123 0.900145 0.189679 Zr\n0.838877 0.599855 0.689679 Zr\n0.091190 0.950414 0.866664 Zr\n0.908810 0.549586 0.366664 Zr\n0.908810 0.049586 0.133336 Zr\n0.091190 0.450414 0.633336 Zr\n0.648130 0.156619 0.418362 Si\n0.351870 0.343381 0.918362 Si\n0.351870 0.843381 0.581638 Si\n0.648130 0.656619 0.081638 Si\n0.486253 0.227817 0.525724 Si\n0.513747 0.272183 0.025724 Si\n0.513747 0.772183 0.474276 Si\n0.486253 0.727817 0.974276 Si\n0.336317 0.065809 0.610924 Si\n0.663683 0.434191 0.110924 Si\n0.663683 0.934191 0.389076 Si\n0.336317 0.565809 0.889076 Si\n0.569639 0.281219 0.360878 H\n0.430361 0.218781 0.860878 H\n0.430361 0.718781 0.639122 H\n0.569639 0.781219 0.139122 H\n0.619118 0.189126 0.318558 H\n0.380882 0.310874 0.818558 H\n0.380882 0.810874 0.681442 H\n0.619118 0.689126 0.181442 H\n0.463552 0.172135 0.353492 H\n0.536448 0.327865 0.853492 H\n0.536448 0.827865 0.646508 H\n0.463552 0.672135 0.146508 H\n0.859877 0.171454 0.468572 H\n0.140123 0.328546 0.968572 H\n0.140123 0.828546 0.531428 H\n0.859877 0.671454 0.031428 H\n0.881893 0.181251 0.394058 H\n0.118107 0.318749 0.894058 H\n0.118107 0.818749 0.605942 H\n0.881893 0.681251 0.105942 H\n0.836384 0.278554 0.432455 H\n0.163616 0.221446 0.932455 H\n0.163616 0.721446 0.567545 H\n0.836384 0.778554 0.067545 H\n0.313392 0.332824 0.518087 H\n0.686608 0.167176 0.018087 H\n0.686608 0.667176 0.481913 H\n0.313392 0.832824 0.981913 H\n0.425776 0.349535 0.461362 H\n0.574224 0.150465 0.961362 H\n0.574224 0.650465 0.538638 H\n0.425776 0.849535 0.038638 H\n0.302470 0.249371 0.461430 H\n0.697530 0.250629 0.961430 H\n0.697530 0.750629 0.538570 H\n0.302470 0.749371 0.038570 H\n0.668141 0.251327 0.594884 H\n0.331859 0.248673 0.094884 H\n0.331859 0.748673 0.405116 H\n0.668141 0.751327 0.905116 H\n0.672165 0.349815 0.547970 H\n0.327835 0.150185 0.047970 H\n0.327835 0.650185 0.452030 H\n0.672165 0.849815 0.952030 H\n0.555547 0.336767 0.603029 H\n0.444453 0.163233 0.103029 H\n0.444453 0.663233 0.396971 H\n0.555547 0.836767 0.896971 H\n0.111314 0.053077 0.570421 H\n0.888686 0.446923 0.070421 H\n0.888686 0.946923 0.429579 H\n0.111314 0.553077 0.929579 H\n0.112086 0.005192 0.639936 H\n0.887914 0.494808 0.139936 H\n0.887914 0.994808 0.360064 H\n0.112086 0.505192 0.860064 H\n0.128345 0.129413 0.630425 H\n0.871655 0.370587 0.130425 H\n0.871655 0.870587 0.369575 H\n0.128345 0.629413 0.869575 H\n0.400378 0.162649 0.693877 H\n0.599622 0.337351 0.193877 H\n0.599622 0.837351 0.306123 H\n0.400378 0.662649 0.806123 H\n0.373979 0.040948 0.711791 H\n0.626021 0.459052 0.211791 H\n0.626021 0.959052 0.288209 H\n0.373979 0.540948 0.788209 H\n0.523670 0.088164 0.678053 H\n0.476330 0.411836 0.178053 H\n0.476330 0.911836 0.321947 H\n0.523670 0.588164 0.821947 H\n0.566375 0.203717 0.357309 C\n0.433625 0.296283 0.857309 C\n0.433625 0.796283 0.642691 C\n0.566375 0.703717 0.142691 C\n0.822415 0.200396 0.429776 C\n0.177585 0.299604 0.929776 C\n0.177585 0.799604 0.570224 C\n0.822415 0.700396 0.070224 C\n0.370706 0.295346 0.488218 C\n0.629294 0.204654 0.988218 C\n0.629294 0.704654 0.511782 C\n0.370706 0.795346 0.011782 C\n0.606756 0.296977 0.572079 C\n0.393244 0.203023 0.072079 C\n0.393244 0.703023 0.427921 C\n0.606756 0.796977 0.927921 C\n0.155699 0.063216 0.612481 C\n0.844301 0.436784 0.112481 C\n0.844301 0.936784 0.387519 C\n0.155699 0.563216 0.887519 C\n0.417232 0.091390 0.679609 C\n0.582768 0.408610 0.179609 C\n0.582768 0.908610 0.320391 C\n0.417232 0.591390 0.820391 C\n0.710878 0.005520 0.558376 Br\n0.289122 0.494480 0.058376 Br\n0.289122 0.994480 0.441624 Br\n0.710878 0.505520 0.941624 Br\n0.597624 0.046576 0.828637 Br\n0.402376 0.453424 0.328637 Br\n0.402376 0.953424 0.171363 Br\n0.597624 0.546576 0.671363 Br\n0.844283 0.271572 0.842355 Br\n0.155717 0.228428 0.342355 Br\n0.155717 0.728428 0.157645 Br\n0.844283 0.771572 0.657645 Br\n0.825837 0.126815 0.705109 Br\n0.174163 0.373185 0.205109 Br\n0.174163 0.873185 0.294891 Br\n0.825837 0.626815 0.794891 Br\n0.911733 0.052523 0.919123 Br\n0.088267 0.447477 0.419123 Br\n0.088267 0.947477 0.080877 Br\n0.911733 0.552523 0.580877 Br\n0.877727 0.910641 0.796424 Br\n0.122273 0.589359 0.296424 Br\n0.122273 0.089359 0.203576 Br\n0.877727 0.410641 0.703576 Br\n0.114640 0.113927 0.800202 Br\n0.885360 0.386073 0.300202 Br\n0.885360 0.886073 0.199798 Br\n0.114640 0.613927 0.699798 Br\n0.017583 0.807633 0.928577 Br\n0.982417 0.692367 0.428577 Br\n0.982417 0.192367 0.071423 Br\n0.017583 0.307633 0.571423 Br\n0.276214 0.028434 0.930015 Br\n0.723786 0.471566 0.430015 Br\n0.723786 0.971566 0.069985 Br\n0.276214 0.528434 0.569985 Br\n0.236315 0.866952 0.800187 Br\n0.763686 0.633048 0.300187 Br\n0.763686 0.133048 0.199813 Br\n0.236315 0.366952 0.699813 Br\n0.622529 0.036223 0.418730 O\n0.377471 0.463777 0.918730 O\n0.377471 0.963777 0.581270 O\n0.622529 0.536223 0.081270 O\n0.559123 0.159505 0.478475 O\n0.440877 0.340495 0.978475 O\n0.440877 0.840495 0.521525 O\n0.559123 0.659505 0.021525 O\n0.412128 0.130060 0.558187 O\n0.587872 0.369940 0.058187 O\n0.587872 0.869940 0.441813 O\n0.412128 0.630060 0.941813 O\n",
"nsites": 170,
"nelements": 6,
"elements": [
"Zr",
"Si",
"H",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-H-O-Si-Zr",
"density": 2.419583793682226,
"density_atomic": 0.04955902486890934,
"volume": 3430.2531264421395,
"volume_molar": 12.151451276390969,
"formula_full": "Zr10 Si12 H72 C24 Br40 O12",
"formula_reduced": "Zr5Si6H36C12(Br10O3)2",
"formula_anonymous": "A5B6C6D12E20F36",
"energy": -915.36030337,
"energy_per_atom": -5.384472372764706,
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"energy_uncorrected": -885.7563033699998,
"band_gap": 2.1937,
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"is_magnetic": false,
"total_magnetization": 0.010351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.549000Z",
"spacegroup": 14
},
{
"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,
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"volume": 3431.603534442385,
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"formula_full": "Mg149 Tc1",
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"updated_at": "2021-11-28T01:36:34.955000Z",
"spacegroup": 187
},
{
"id": "mp-1185631",
"created_at": "2022-09-04T14:48:00.694078Z",
"structure_string": "Mg149 Sc1\n1.0\n13.807908 -7.972003 0.000000\n0.000000 15.944007 0.000000\n0.000000 0.000000 15.587415\nMg Sc\n149 1\ndirect\n0.600711 0.999991 0.000000 Mg\n0.399281 0.999991 0.000000 Mg\n0.599852 0.199702 0.000000 Mg\n0.001495 0.200645 0.000000 Mg\n0.199151 0.200645 0.000000 Mg\n0.799677 0.200323 0.000000 Mg\n0.400645 0.200323 0.000000 Mg\n0.000009 0.399290 0.000000 Mg\n0.399281 0.399290 0.000000 Mg\n0.800298 0.400149 0.000000 Mg\n0.599852 0.400149 0.000000 Mg\n0.200647 0.401296 0.000000 Mg\n0.799677 0.599355 0.000000 Mg\n0.399942 0.600057 0.000000 Mg\n0.200116 0.600057 0.000000 Mg\n0.600711 0.600720 0.000000 Mg\n0.000009 0.600720 0.000000 Mg\n0.200647 0.799352 0.000000 Mg\n0.598704 0.799352 0.000000 Mg\n0.399942 0.799884 0.000000 Mg\n0.001495 0.800849 0.000000 Mg\n0.799355 0.800849 0.000000 Mg\n0.799355 0.998505 0.000000 Mg\n0.199151 0.998506 0.000000 Mg\n0.265311 0.132656 0.165445 Mg\n0.867344 0.132656 0.165445 Mg\n0.867344 0.734689 0.165445 Mg\n0.066627 0.133253 0.166551 Mg\n0.866746 0.933374 0.166551 Mg\n0.066627 0.933374 0.166551 Mg\n0.666667 0.333333 0.166197 Mg\n0.667103 0.133074 0.166531 Mg\n0.465971 0.133074 0.166531 Mg\n0.465971 0.332897 0.166531 Mg\n0.866926 0.332897 0.166531 Mg\n0.667103 0.534029 0.166531 Mg\n0.866926 0.534029 0.166531 Mg\n0.466698 0.533302 0.166777 Mg\n0.066605 0.533302 0.166777 Mg\n0.466698 0.933396 0.166777 Mg\n0.266916 0.334357 0.167038 Mg\n0.067441 0.334357 0.167038 Mg\n0.665643 0.733084 0.167038 Mg\n0.067441 0.733084 0.167038 Mg\n0.665643 0.932559 0.167038 Mg\n0.266916 0.932559 0.167038 Mg\n0.266899 0.533797 0.167028 Mg\n0.266899 0.733101 0.167028 Mg\n0.466203 0.733101 0.167028 Mg\n0.199898 0.999868 0.332821 Mg\n0.799970 0.999869 0.332821 Mg\n0.000132 0.200030 0.332821 Mg\n0.199898 0.200030 0.332821 Mg\n0.799970 0.800102 0.332821 Mg\n0.000132 0.800102 0.332821 Mg\n0.599948 0.199897 0.332951 Mg\n0.800103 0.400051 0.332951 Mg\n0.599948 0.400051 0.332951 Mg\n0.399694 0.199848 0.333170 Mg\n0.800152 0.199848 0.333170 Mg\n0.800152 0.600306 0.333170 Mg\n0.600011 0.000082 0.333420 Mg\n0.400072 0.000083 0.333420 Mg\n0.999917 0.399989 0.333420 Mg\n0.400072 0.399989 0.333420 Mg\n0.999917 0.599928 0.333420 Mg\n0.600011 0.599929 0.333420 Mg\n0.400068 0.599932 0.333583 Mg\n0.199864 0.599932 0.333583 Mg\n0.400068 0.800135 0.333583 Mg\n0.200142 0.400285 0.333833 Mg\n0.200142 0.799858 0.333833 Mg\n0.599714 0.799858 0.333833 Mg\n0.000000 0.000000 0.334159 Mg\n0.266583 0.133292 0.500000 Mg\n0.866708 0.133292 0.500000 Mg\n0.066699 0.133397 0.500000 Mg\n0.667006 0.133914 0.500000 Mg\n0.466908 0.133914 0.500000 Mg\n0.466908 0.332993 0.500000 Mg\n0.866086 0.332993 0.500000 Mg\n0.066493 0.333089 0.500000 Mg\n0.266596 0.333089 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866086 0.533093 0.500000 Mg\n0.667006 0.533093 0.500000 Mg\n0.466994 0.533006 0.500000 Mg\n0.066011 0.533006 0.500000 Mg\n0.266622 0.533246 0.500000 Mg\n0.066493 0.733404 0.500000 Mg\n0.666911 0.733404 0.500000 Mg\n0.266622 0.733378 0.500000 Mg\n0.466755 0.733378 0.500000 Mg\n0.866708 0.733417 0.500000 Mg\n0.066699 0.933301 0.500000 Mg\n0.866603 0.933301 0.500000 Mg\n0.266596 0.933507 0.500000 Mg\n0.666911 0.933507 0.500000 Mg\n0.466994 0.933989 0.500000 Mg\n0.000000 0.000000 0.665841 Mg\n0.200142 0.400285 0.666168 Mg\n0.200142 0.799858 0.666168 Mg\n0.599714 0.799858 0.666168 Mg\n0.400068 0.599932 0.666417 Mg\n0.199864 0.599932 0.666417 Mg\n0.400068 0.800135 0.666417 Mg\n0.600011 0.000082 0.666580 Mg\n0.400072 0.000083 0.666580 Mg\n0.999917 0.399989 0.666580 Mg\n0.400072 0.399989 0.666580 Mg\n0.999917 0.599928 0.666580 Mg\n0.600011 0.599929 0.666580 Mg\n0.399694 0.199848 0.666830 Mg\n0.800152 0.199848 0.666830 Mg\n0.800152 0.600306 0.666830 Mg\n0.599948 0.199897 0.667048 Mg\n0.800103 0.400051 0.667048 Mg\n0.599948 0.400051 0.667048 Mg\n0.199898 0.999868 0.667179 Mg\n0.799970 0.999869 0.667179 Mg\n0.000132 0.200030 0.667179 Mg\n0.199898 0.200030 0.667179 Mg\n0.799970 0.800102 0.667179 Mg\n0.000132 0.800102 0.667179 Mg\n0.266899 0.533797 0.832972 Mg\n0.266899 0.733101 0.832972 Mg\n0.466203 0.733101 0.832972 Mg\n0.266916 0.334357 0.832962 Mg\n0.067441 0.334357 0.832962 Mg\n0.665643 0.733084 0.832962 Mg\n0.067441 0.733084 0.832962 Mg\n0.665643 0.932559 0.832962 Mg\n0.266916 0.932559 0.832962 Mg\n0.466698 0.533302 0.833223 Mg\n0.066605 0.533302 0.833223 Mg\n0.466698 0.933396 0.833223 Mg\n0.667103 0.133074 0.833469 Mg\n0.465971 0.133074 0.833469 Mg\n0.465971 0.332897 0.833469 Mg\n0.866926 0.332897 0.833469 Mg\n0.667103 0.534029 0.833469 Mg\n0.866926 0.534029 0.833469 Mg\n0.666667 0.333333 0.833803 Mg\n0.066627 0.133253 0.833448 Mg\n0.866746 0.933374 0.833448 Mg\n0.066627 0.933374 0.833448 Mg\n0.265311 0.132656 0.834555 Mg\n0.867344 0.132656 0.834555 Mg\n0.867344 0.734689 0.834555 Mg\n0.000000 0.000000 0.000000 Sc\n",
"nsites": 150,
"nelements": 2,
"elements": [
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],
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"density": 1.7741469558290213,
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"volume": 3431.6221258847077,
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"formula_full": "Mg149 Sc1",
"formula_reduced": "Mg149Sc",
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"energy": -248.70402499,
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"updated_at": "2021-11-28T01:38:26.103000Z",
"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-1206461",
"created_at": "2022-09-04T14:43:17.196749Z",
"structure_string": "Sm2 Mn1 Sb3\n1.0\n9.242805 0.000000 0.000000\n0.000000 9.242805 0.000000\n0.000000 0.000000 40.179076\nSm Mn Sb\n2 1 3\ndirect\n0.500000 0.500000 0.242742 Sm\n0.500000 0.500000 0.757258 Sm\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.690696 Sb\n0.500000 0.500000 0.309304 Sb\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sm",
"Mn",
"Sb"
],
"chemical_system": "Mn-Sb-Sm",
"density": 0.3487703167120185,
"density_atomic": 0.0017480092405516398,
"volume": 3432.4761338827416,
"volume_molar": 344.51424055970796,
"formula_full": "Sm2 Mn1 Sb3",
"formula_reduced": "Sm2MnSb3",
"formula_anonymous": "AB2C3",
"energy": -16.660805110000002,
"energy_per_atom": -2.776800851666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.08480511,
"band_gap": 0.0821999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9631099,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.237000Z",
"spacegroup": 123
},
{
"id": "mp-1185555",
"created_at": "2022-09-04T14:47:32.660357Z",
"structure_string": "Mg149 Ru1\n1.0\n13.789038 -7.961109 0.000000\n0.000000 15.922217 0.000000\n0.000000 0.000000 15.635547\nMg Ru\n149 1\ndirect\n0.397431 0.000340 -0.000000 Mg\n0.602908 0.000340 -0.000000 Mg\n0.189639 0.001780 -0.000000 Mg\n0.812143 0.001780 -0.000000 Mg\n0.998219 0.187857 -0.000000 Mg\n0.189639 0.187858 -0.000000 Mg\n0.397778 0.198889 -0.000000 Mg\n0.801112 0.198889 -0.000000 Mg\n0.599742 0.199484 -0.000000 Mg\n0.198308 0.396618 -0.000000 Mg\n0.397431 0.397091 -0.000000 Mg\n0.999660 0.397091 -0.000000 Mg\n0.800515 0.400258 -0.000000 Mg\n0.599742 0.400259 -0.000000 Mg\n0.400198 0.599802 -0.000000 Mg\n0.199603 0.599802 -0.000000 Mg\n0.801112 0.602222 -0.000000 Mg\n0.602908 0.602568 -0.000000 Mg\n0.999660 0.602568 -0.000000 Mg\n0.400198 0.800396 -0.000000 Mg\n0.603383 0.801692 -0.000000 Mg\n0.198308 0.801692 -0.000000 Mg\n0.998219 0.810361 -0.000000 Mg\n0.812143 0.810361 -0.000000 Mg\n0.063021 0.126042 0.156624 Mg\n0.063021 0.936979 0.156624 Mg\n0.873958 0.936980 0.156624 Mg\n0.066034 0.330749 0.165392 Mg\n0.264714 0.330749 0.165392 Mg\n0.066034 0.735287 0.165392 Mg\n0.669252 0.735287 0.165392 Mg\n0.669252 0.933966 0.165392 Mg\n0.264714 0.933966 0.165392 Mg\n0.066564 0.533282 0.165998 Mg\n0.466718 0.533282 0.165998 Mg\n0.466718 0.933436 0.165998 Mg\n0.266358 0.532716 0.166228 Mg\n0.467284 0.733642 0.166228 Mg\n0.266358 0.733643 0.166228 Mg\n0.467206 0.133694 0.166703 Mg\n0.666488 0.133694 0.166703 Mg\n0.467206 0.333512 0.166703 Mg\n0.866306 0.333512 0.166703 Mg\n0.866306 0.532794 0.166703 Mg\n0.666488 0.532794 0.166703 Mg\n0.666667 0.333334 0.166706 Mg\n0.865544 0.134456 0.167205 Mg\n0.268912 0.134456 0.167205 Mg\n0.865544 0.731088 0.167205 Mg\n0.198580 0.198966 0.330916 Mg\n0.000386 0.198966 0.330916 Mg\n0.000386 0.801421 0.330916 Mg\n0.801035 0.801421 0.330916 Mg\n0.198580 0.999614 0.330916 Mg\n0.801035 0.999614 0.330916 Mg\n-0.000000 0.000000 0.331788 Mg\n0.399323 0.999836 0.332692 Mg\n0.600513 0.999837 0.332692 Mg\n0.000163 0.399486 0.332692 Mg\n0.399323 0.399486 0.332692 Mg\n0.600513 0.600677 0.332692 Mg\n0.000163 0.600677 0.332692 Mg\n0.199976 0.399953 0.333020 Mg\n0.600047 0.800024 0.333020 Mg\n0.199976 0.800024 0.333020 Mg\n0.199999 0.600000 0.333351 Mg\n0.400000 0.600000 0.333351 Mg\n0.400000 0.800001 0.333351 Mg\n0.599816 0.199633 0.333509 Mg\n0.599816 0.400184 0.333509 Mg\n0.800367 0.400184 0.333509 Mg\n0.800068 0.199931 0.333647 Mg\n0.399862 0.199931 0.333647 Mg\n0.800068 0.600138 0.333647 Mg\n0.266061 0.133030 0.500000 Mg\n0.866970 0.133030 0.500000 Mg\n0.066576 0.133152 0.500000 Mg\n0.466853 0.133470 0.500000 Mg\n0.666618 0.133470 0.500000 Mg\n0.266380 0.332688 0.500000 Mg\n0.066309 0.332688 0.500000 Mg\n0.866529 0.333382 0.500000 Mg\n0.466853 0.333382 0.500000 Mg\n0.666667 0.333334 0.500000 Mg\n0.266469 0.532938 0.500000 Mg\n0.466876 0.533123 0.500000 Mg\n0.066246 0.533124 0.500000 Mg\n0.866529 0.533147 0.500000 Mg\n0.666618 0.533148 0.500000 Mg\n0.467062 0.733531 0.500000 Mg\n0.266469 0.733531 0.500000 Mg\n0.066309 0.733620 0.500000 Mg\n0.667312 0.733620 0.500000 Mg\n0.866970 0.733940 0.500000 Mg\n0.066576 0.933424 0.500000 Mg\n0.866848 0.933424 0.500000 Mg\n0.466876 0.933754 0.500000 Mg\n0.266380 0.933691 0.500000 Mg\n0.667312 0.933691 0.500000 Mg\n0.800068 0.199931 0.666352 Mg\n0.399862 0.199931 0.666352 Mg\n0.800068 0.600138 0.666352 Mg\n0.599816 0.199633 0.666491 Mg\n0.599816 0.400184 0.666491 Mg\n0.800367 0.400184 0.666491 Mg\n0.199999 0.600000 0.666649 Mg\n0.400000 0.600000 0.666649 Mg\n0.400000 0.800001 0.666649 Mg\n0.199976 0.399953 0.666980 Mg\n0.600047 0.800024 0.666980 Mg\n0.199976 0.800024 0.666980 Mg\n0.399323 0.999836 0.667308 Mg\n0.600513 0.999837 0.667308 Mg\n0.000163 0.399486 0.667308 Mg\n0.399323 0.399486 0.667308 Mg\n0.600513 0.600677 0.667308 Mg\n0.000163 0.600677 0.667308 Mg\n-0.000000 0.000000 0.668211 Mg\n0.198580 0.198966 0.669084 Mg\n0.000386 0.198966 0.669084 Mg\n0.000386 0.801421 0.669084 Mg\n0.801035 0.801421 0.669084 Mg\n0.198580 0.999614 0.669084 Mg\n0.801035 0.999614 0.669084 Mg\n0.865544 0.134456 0.832796 Mg\n0.268912 0.134456 0.832796 Mg\n0.865544 0.731088 0.832796 Mg\n0.666667 0.333334 0.833295 Mg\n0.467206 0.133694 0.833297 Mg\n0.666488 0.133694 0.833297 Mg\n0.467206 0.333512 0.833297 Mg\n0.866306 0.333512 0.833297 Mg\n0.866306 0.532794 0.833297 Mg\n0.666488 0.532794 0.833297 Mg\n0.266358 0.532716 0.833772 Mg\n0.467284 0.733642 0.833772 Mg\n0.266358 0.733643 0.833772 Mg\n0.066564 0.533282 0.834003 Mg\n0.466718 0.533282 0.834003 Mg\n0.466718 0.933436 0.834003 Mg\n0.066034 0.330749 0.834608 Mg\n0.264714 0.330749 0.834608 Mg\n0.066034 0.735287 0.834608 Mg\n0.669252 0.735287 0.834608 Mg\n0.669252 0.933966 0.834608 Mg\n0.264714 0.933966 0.834608 Mg\n0.063021 0.126042 0.843376 Mg\n0.063021 0.936979 0.843376 Mg\n0.873958 0.936980 0.843376 Mg\n-0.000000 0.000000 -0.000000 Ru\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Ru"
],
"chemical_system": "Mg-Ru",
"density": 1.800673476563753,
"density_atomic": 0.04369589837413511,
"volume": 3432.816478921267,
"volume_molar": 13.781936026207628,
"formula_full": "Mg149 Ru1",
"formula_reduced": "Mg149Ru",
"formula_anonymous": "AB149",
"energy": -251.2942928,
"energy_per_atom": -1.6752952853333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.2942928,
"band_gap": 0.0644999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0163944,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15Z",
"spacegroup": 187
},
{
"id": "mp-734713",
"created_at": "2022-09-04T14:44:04.243854Z",
"structure_string": "Mo24 P2 O80\n1.0\n0.000000 11.973154 11.973154\n11.973154 0.000000 11.973154\n11.973154 11.973154 0.000000\nMo P O\n24 2 80\ndirect\n0.246126 0.039184 0.468563 Mo\n0.246126 0.246126 0.468563 Mo\n0.039184 0.246126 0.468563 Mo\n0.246126 0.468563 0.039184 Mo\n0.039184 0.468563 0.246126 Mo\n0.246126 0.468563 0.246126 Mo\n0.468563 0.246126 0.246126 Mo\n0.468563 0.039184 0.246126 Mo\n0.468563 0.246126 0.039184 Mo\n0.039184 0.246126 0.246126 Mo\n0.246126 0.246126 0.039184 Mo\n0.246126 0.039184 0.246126 Mo\n0.003874 0.210816 0.781437 Mo\n0.003874 0.003874 0.781437 Mo\n0.210816 0.003874 0.781437 Mo\n0.003874 0.781437 0.210816 Mo\n0.210816 0.781437 0.003874 Mo\n0.003874 0.781437 0.003874 Mo\n0.781437 0.003874 0.003874 Mo\n0.781437 0.210816 0.003874 Mo\n0.781437 0.003874 0.210816 Mo\n0.210816 0.003874 0.003874 Mo\n0.003874 0.003874 0.210816 Mo\n0.003874 0.210816 0.003874 Mo\n0.250000 0.250000 0.250000 P\n0.000000 0.000000 0.000000 P\n0.212798 0.212798 0.361607 O\n0.212798 0.361607 0.212798 O\n0.361607 0.212798 0.212798 O\n0.212798 0.212798 0.212798 O\n0.037202 0.037202 0.888393 O\n0.037202 0.888393 0.037202 O\n0.888393 0.037202 0.037202 O\n0.037202 0.037202 0.037202 O\n0.376573 0.024748 0.222107 O\n0.376573 0.376573 0.222107 O\n0.024748 0.376573 0.222107 O\n0.376573 0.222107 0.024748 O\n0.024748 0.222107 0.376573 O\n0.376573 0.222107 0.376573 O\n0.222107 0.376573 0.376573 O\n0.222107 0.024748 0.376573 O\n0.222107 0.376573 0.024748 O\n0.024748 0.376573 0.376573 O\n0.376573 0.376573 0.024748 O\n0.376573 0.024748 0.376573 O\n0.873427 0.225252 0.027893 O\n0.873427 0.873427 0.027893 O\n0.225252 0.873427 0.027893 O\n0.873427 0.027893 0.225252 O\n0.225252 0.027893 0.873427 O\n0.873427 0.027893 0.873427 O\n0.027893 0.873427 0.873427 O\n0.027893 0.225252 0.873427 O\n0.027893 0.873427 0.225252 O\n0.225252 0.873427 0.873427 O\n0.873427 0.873427 0.225252 O\n0.873427 0.225252 0.873427 O\n0.108202 0.266400 0.517196 O\n0.108202 0.108202 0.517196 O\n0.266400 0.108202 0.517196 O\n0.108202 0.517196 0.266400 O\n0.266400 0.517196 0.108202 O\n0.108202 0.517196 0.108202 O\n0.517196 0.108202 0.108202 O\n0.517196 0.266400 0.108202 O\n0.517196 0.108202 0.266400 O\n0.266400 0.108202 0.108202 O\n0.108202 0.108202 0.266400 O\n0.108202 0.266400 0.108202 O\n0.141798 0.983600 0.732804 O\n0.141798 0.141798 0.732804 O\n0.983600 0.141798 0.732804 O\n0.141798 0.732804 0.983600 O\n0.983600 0.732804 0.141798 O\n0.141798 0.732804 0.141798 O\n0.732804 0.141798 0.141798 O\n0.732804 0.983600 0.141798 O\n0.732804 0.141798 0.983600 O\n0.983600 0.141798 0.141798 O\n0.141798 0.141798 0.983600 O\n0.141798 0.983600 0.141798 O\n0.258268 0.928159 0.555305 O\n0.258268 0.258268 0.555305 O\n0.928159 0.258268 0.555305 O\n0.258268 0.555305 0.928159 O\n0.928159 0.555305 0.258268 O\n0.258268 0.555305 0.258268 O\n0.555305 0.258268 0.258268 O\n0.555305 0.928159 0.258268 O\n0.555305 0.258268 0.928159 O\n0.928159 0.258268 0.258268 O\n0.258268 0.258268 0.928159 O\n0.258268 0.928159 0.258268 O\n0.991732 0.321841 0.694695 O\n0.991732 0.991732 0.694695 O\n0.321841 0.991732 0.694695 O\n0.991732 0.694695 0.321841 O\n0.321841 0.694695 0.991732 O\n0.991732 0.694695 0.991732 O\n0.694695 0.991732 0.991732 O\n0.694695 0.321841 0.991732 O\n0.694695 0.991732 0.321841 O\n0.321841 0.991732 0.991732 O\n0.991732 0.991732 0.321841 O\n0.991732 0.321841 0.991732 O\n",
"nsites": 106,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 1.76289533119896,
"density_atomic": 0.03087807119049103,
"volume": 3432.856908259313,
"volume_molar": 19.50296934950565,
"formula_full": "Mo24 P2 O80",
"formula_reduced": "Mo12PO40",
"formula_anonymous": "AB12C40",
"energy": -865.1096161699999,
"energy_per_atom": -8.161411473301886,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -733.30161617,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.0101814,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.781000Z",
"spacegroup": 227
},
{
"id": "mp-1185585",
"created_at": "2022-09-04T14:40:29.087999Z",
"structure_string": "Mg149 Cr1\n1.0\n13.796230 -7.965261 0.000000\n-0.000000 15.930521 -0.000000\n0.000000 -0.000000 15.621059\nMg Cr\n149 1\ndirect\n0.398883 0.000042 -0.000000 Mg\n0.601159 0.000042 -0.000000 Mg\n0.804325 0.000401 -0.000000 Mg\n0.196076 0.000401 -0.000000 Mg\n0.196076 0.195675 -0.000000 Mg\n0.999599 0.195676 -0.000000 Mg\n0.399197 0.199598 -0.000000 Mg\n0.800402 0.199599 -0.000000 Mg\n0.599814 0.199628 -0.000000 Mg\n0.999958 0.398841 -0.000000 Mg\n0.398883 0.398841 -0.000000 Mg\n0.199583 0.399166 -0.000000 Mg\n0.800372 0.400186 -0.000000 Mg\n0.599814 0.400186 0.000000 Mg\n0.199893 0.599946 -0.000000 Mg\n0.400054 0.599947 -0.000000 Mg\n0.800402 0.600802 -0.000000 Mg\n0.999958 0.601117 0.000000 Mg\n0.601159 0.601117 -0.000000 Mg\n0.400054 0.800106 -0.000000 Mg\n0.199583 0.800417 -0.000000 Mg\n0.600834 0.800417 -0.000000 Mg\n0.999599 0.803924 -0.000000 Mg\n0.804325 0.803925 -0.000000 Mg\n0.065416 0.130833 0.162881 Mg\n0.065416 0.934583 0.162881 Mg\n0.869167 0.934584 0.162881 Mg\n0.265937 0.332623 0.166327 Mg\n0.066686 0.332624 0.166327 Mg\n0.066686 0.734063 0.166327 Mg\n0.667377 0.734063 0.166327 Mg\n0.667377 0.933314 0.166327 Mg\n0.265937 0.933314 0.166327 Mg\n0.466696 0.533303 0.166529 Mg\n0.066606 0.533303 0.166529 Mg\n0.466696 0.933394 0.166529 Mg\n0.666666 0.333333 0.166458 Mg\n0.666664 0.133426 0.166603 Mg\n0.466762 0.133426 0.166603 Mg\n0.866574 0.333336 0.166603 Mg\n0.466762 0.333336 0.166603 Mg\n0.866574 0.533238 0.166603 Mg\n0.666664 0.533239 0.166603 Mg\n0.266600 0.533201 0.166651 Mg\n0.266600 0.733399 0.166651 Mg\n0.466799 0.733400 0.166651 Mg\n0.866388 0.133612 0.166708 Mg\n0.267224 0.133612 0.166708 Mg\n0.866388 0.732776 0.166708 Mg\n0.000204 0.199645 0.332338 Mg\n0.199441 0.199645 0.332338 Mg\n0.000204 0.800559 0.332338 Mg\n0.800355 0.800560 0.332338 Mg\n0.800355 0.999796 0.332338 Mg\n0.199441 0.999796 0.332338 Mg\n0.000000 -0.000000 0.332927 Mg\n0.600192 0.000013 0.333154 Mg\n0.399821 0.000013 0.333154 Mg\n0.399821 0.399807 0.333154 Mg\n0.999987 0.399808 0.333154 Mg\n0.999987 0.600178 0.333154 Mg\n0.600192 0.600178 0.333154 Mg\n0.599855 0.199710 0.333236 Mg\n0.599855 0.400145 0.333236 Mg\n0.800290 0.400145 0.333236 Mg\n0.399867 0.199934 0.333360 Mg\n0.800066 0.199934 0.333360 Mg\n0.800066 0.600133 0.333360 Mg\n0.200055 0.400109 0.333394 Mg\n0.599891 0.799945 0.333394 Mg\n0.200055 0.799945 0.333394 Mg\n0.400075 0.599924 0.333435 Mg\n0.199848 0.599924 0.333435 Mg\n0.400075 0.800152 0.333435 Mg\n0.866740 0.133260 0.500000 Mg\n0.266519 0.133260 0.500000 Mg\n0.066742 0.133486 0.500000 Mg\n0.466888 0.133577 0.500000 Mg\n0.666688 0.133577 0.500000 Mg\n0.266531 0.333070 0.500000 Mg\n0.066539 0.333071 0.500000 Mg\n0.466888 0.333311 0.500000 Mg\n0.866423 0.333312 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.666688 0.533111 0.500000 Mg\n0.866423 0.533111 0.500000 Mg\n0.466828 0.533172 0.500000 Mg\n0.066345 0.533173 0.500000 Mg\n0.266597 0.533195 0.500000 Mg\n0.266597 0.733403 0.500000 Mg\n0.466805 0.733403 0.500000 Mg\n0.066539 0.733468 0.500000 Mg\n0.666930 0.733469 0.500000 Mg\n0.866740 0.733481 0.500000 Mg\n0.066742 0.933258 0.500000 Mg\n0.866514 0.933258 0.500000 Mg\n0.666930 0.933461 0.500000 Mg\n0.266531 0.933461 0.500000 Mg\n0.466828 0.933655 0.500000 Mg\n0.400075 0.599924 0.666565 Mg\n0.199848 0.599924 0.666565 Mg\n0.400075 0.800152 0.666565 Mg\n0.200055 0.400109 0.666606 Mg\n0.599891 0.799945 0.666606 Mg\n0.200055 0.799945 0.666606 Mg\n0.399867 0.199934 0.666640 Mg\n0.800066 0.199934 0.666640 Mg\n0.800066 0.600133 0.666640 Mg\n0.599855 0.199710 0.666764 Mg\n0.599855 0.400145 0.666764 Mg\n0.800290 0.400145 0.666764 Mg\n0.600192 0.000013 0.666846 Mg\n0.399821 0.000013 0.666846 Mg\n0.399821 0.399807 0.666846 Mg\n0.999987 0.399808 0.666846 Mg\n0.999987 0.600178 0.666846 Mg\n0.600192 0.600178 0.666846 Mg\n0.000000 -0.000000 0.667073 Mg\n0.000204 0.199645 0.667662 Mg\n0.199441 0.199645 0.667662 Mg\n0.000204 0.800559 0.667662 Mg\n0.800355 0.800560 0.667662 Mg\n0.800355 0.999796 0.667662 Mg\n0.199441 0.999796 0.667662 Mg\n0.866388 0.133612 0.833292 Mg\n0.267224 0.133612 0.833292 Mg\n0.866388 0.732776 0.833292 Mg\n0.266600 0.533201 0.833349 Mg\n0.266600 0.733399 0.833349 Mg\n0.466799 0.733400 0.833349 Mg\n0.666664 0.133426 0.833397 Mg\n0.466762 0.133426 0.833397 Mg\n0.866574 0.333336 0.833397 Mg\n0.466762 0.333336 0.833397 Mg\n0.866574 0.533238 0.833397 Mg\n0.666664 0.533239 0.833397 Mg\n0.666666 0.333333 0.833543 Mg\n0.466696 0.533303 0.833471 Mg\n0.066606 0.533303 0.833471 Mg\n0.466696 0.933394 0.833471 Mg\n0.265937 0.332623 0.833672 Mg\n0.066686 0.332624 0.833672 Mg\n0.066686 0.734063 0.833672 Mg\n0.667377 0.734063 0.833672 Mg\n0.667377 0.933314 0.833672 Mg\n0.265937 0.933314 0.833672 Mg\n0.065416 0.130833 0.837119 Mg\n0.065416 0.934583 0.837119 Mg\n0.869167 0.934584 0.837119 Mg\n0.000000 -0.000000 -0.000000 Cr\n",
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"elements": [
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"Cr"
],
"chemical_system": "Cr-Mg",
"density": 1.7767294463233638,
"density_atomic": 0.043690838633129656,
"volume": 3433.214025932173,
"volume_molar": 13.783532082246557,
"formula_full": "Mg149 Cr1",
"formula_reduced": "Mg149Cr",
"formula_anonymous": "AB149",
"energy": -250.9947782,
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"energy_uncorrected": -250.9947782,
"band_gap": 0.0297999999999998,
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"updated_at": "2021-11-28T01:35:07.063000Z",
"spacegroup": 187
}
]
}