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{
"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": [
"Mg",
"Sc"
],
"chemical_system": "Mg-Sc",
"density": 1.7741469558290213,
"density_atomic": 0.043711106438133376,
"volume": 3431.6221258847077,
"volume_molar": 13.777140984805431,
"formula_full": "Mg149 Sc1",
"formula_reduced": "Mg149Sc",
"formula_anonymous": "AB149",
"energy": -248.70402499,
"energy_per_atom": -1.6580268332666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.70402499,
"band_gap": 0.2763999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008567,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.103000Z",
"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-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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"total_magnetization": 0.010351,
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"updated_at": "2021-11-28T01:36:15.549000Z",
"spacegroup": 14
},
{
"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,
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"band_gap": 0.0933999999999999,
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"total_magnetization": 1.07e-05,
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"updated_at": "2021-11-28T01:35:22.015000Z",
"spacegroup": 1
},
{
"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,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0095231,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.671000Z",
"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,
"energy_per_atom": -1.6525403064666666,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -247.88104597,
"band_gap": 0.0143999999999997,
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"is_magnetic": false,
"total_magnetization": 0.0010862,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.077000Z",
"spacegroup": 187
},
{
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"created_at": "2022-09-04T14:47:18.558068Z",
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{
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"created_at": "2022-09-04T14:42:24.609372Z",
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{
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"structure_string": "Mg149 Zr1\n1.0\n13.786960 -7.959908 -0.000000\n0.000000 15.919819 0.000000\n0.000000 0.000000 15.598440\nMg Zr\n149 1\ndirect\n0.601405 0.000144 -0.000000 Mg\n0.398740 0.000145 -0.000000 Mg\n0.197298 0.198826 -0.000000 Mg\n0.001529 0.198826 -0.000000 Mg\n0.599790 0.199580 -0.000000 Mg\n0.799636 0.200364 -0.000000 Mg\n0.400728 0.200364 -0.000000 Mg\n0.999855 0.398595 -0.000000 Mg\n0.398740 0.398595 -0.000000 Mg\n0.599790 0.400209 -0.000000 Mg\n0.800420 0.400209 -0.000000 Mg\n0.200560 0.401119 -0.000000 Mg\n0.799636 0.599272 -0.000000 Mg\n0.199987 0.599994 -0.000000 Mg\n0.400006 0.599994 -0.000000 Mg\n0.601405 0.601261 -0.000000 Mg\n0.999855 0.601261 -0.000000 Mg\n0.598882 0.799440 -0.000000 Mg\n0.200560 0.799440 -0.000000 Mg\n0.400006 0.800013 -0.000000 Mg\n0.001529 0.802703 -0.000000 Mg\n0.801174 0.802703 -0.000000 Mg\n0.197298 0.998471 -0.000000 Mg\n0.801174 0.998471 -0.000000 Mg\n0.066059 0.132119 0.164656 Mg\n0.066059 0.933940 0.164656 Mg\n0.867881 0.933940 0.164656 Mg\n0.265325 0.132662 0.165239 Mg\n0.867338 0.132662 0.165239 Mg\n0.867338 0.734675 0.165239 Mg\n0.666667 0.333333 0.166207 Mg\n0.465877 0.133078 0.166624 Mg\n0.667202 0.133078 0.166624 Mg\n0.866922 0.332798 0.166624 Mg\n0.465877 0.332798 0.166624 Mg\n0.866922 0.534123 0.166624 Mg\n0.667202 0.534123 0.166624 Mg\n0.066676 0.533338 0.166742 Mg\n0.466662 0.533338 0.166742 Mg\n0.466662 0.933324 0.166742 Mg\n0.266775 0.334393 0.167035 Mg\n0.067618 0.334393 0.167035 Mg\n0.067618 0.733225 0.167035 Mg\n0.665607 0.733225 0.167035 Mg\n0.665607 0.932382 0.167035 Mg\n0.266775 0.932383 0.167035 Mg\n0.266943 0.533885 0.167081 Mg\n0.466115 0.733057 0.167081 Mg\n0.266943 0.733057 0.167081 Mg\n0.800059 0.999823 0.332245 Mg\n0.199764 0.999824 0.332245 Mg\n0.199764 0.199941 0.332245 Mg\n0.000177 0.199941 0.332245 Mg\n0.000177 0.800236 0.332245 Mg\n0.800059 0.800236 0.332245 Mg\n0.599969 0.199940 0.333014 Mg\n0.599969 0.400030 0.333014 Mg\n0.800061 0.400031 0.333014 Mg\n0.800067 0.199933 0.333189 Mg\n0.399866 0.199933 0.333189 Mg\n0.800067 0.600134 0.333189 Mg\n0.400032 0.000093 0.333322 Mg\n0.600060 0.000093 0.333322 Mg\n0.999907 0.399939 0.333322 Mg\n0.400032 0.399940 0.333322 Mg\n0.600060 0.599968 0.333322 Mg\n0.999907 0.599969 0.333322 Mg\n0.199901 0.599951 0.333744 Mg\n0.400049 0.599951 0.333744 Mg\n0.400049 0.800099 0.333744 Mg\n0.200258 0.400516 0.333956 Mg\n0.599485 0.799742 0.333956 Mg\n0.200258 0.799742 0.333956 Mg\n-0.000000 0.000000 0.334217 Mg\n0.266487 0.133244 0.500000 Mg\n0.866756 0.133244 0.500000 Mg\n0.066743 0.133487 0.500000 Mg\n0.466993 0.134200 0.500000 Mg\n0.667207 0.134200 0.500000 Mg\n0.466993 0.332793 0.500000 Mg\n0.865800 0.332793 0.500000 Mg\n0.066515 0.333086 0.500000 Mg\n0.266571 0.333086 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.865800 0.533007 0.500000 Mg\n0.667207 0.533007 0.500000 Mg\n0.065776 0.532888 0.500000 Mg\n0.467112 0.532888 0.500000 Mg\n0.266539 0.533079 0.500000 Mg\n0.666915 0.733429 0.500000 Mg\n0.066515 0.733429 0.500000 Mg\n0.466921 0.733460 0.500000 Mg\n0.266539 0.733461 0.500000 Mg\n0.866756 0.733513 0.500000 Mg\n0.866512 0.933256 0.500000 Mg\n0.066743 0.933257 0.500000 Mg\n0.266571 0.933485 0.500000 Mg\n0.666915 0.933486 0.500000 Mg\n0.467112 0.934224 0.500000 Mg\n-0.000000 0.000000 0.665783 Mg\n0.200258 0.400516 0.666044 Mg\n0.599485 0.799742 0.666044 Mg\n0.200258 0.799742 0.666044 Mg\n0.199901 0.599951 0.666256 Mg\n0.400049 0.599951 0.666256 Mg\n0.400049 0.800099 0.666256 Mg\n0.400032 0.000093 0.666678 Mg\n0.600060 0.000093 0.666678 Mg\n0.999907 0.399939 0.666678 Mg\n0.400032 0.399940 0.666678 Mg\n0.600060 0.599968 0.666678 Mg\n0.999907 0.599969 0.666678 Mg\n0.800067 0.199933 0.666811 Mg\n0.399866 0.199933 0.666811 Mg\n0.800067 0.600134 0.666811 Mg\n0.599969 0.199940 0.666986 Mg\n0.599969 0.400030 0.666986 Mg\n0.800061 0.400031 0.666986 Mg\n0.800059 0.999823 0.667755 Mg\n0.199764 0.999824 0.667755 Mg\n0.199764 0.199941 0.667755 Mg\n0.000177 0.199941 0.667755 Mg\n0.000177 0.800236 0.667755 Mg\n0.800059 0.800236 0.667755 Mg\n0.266943 0.533885 0.832919 Mg\n0.466115 0.733057 0.832919 Mg\n0.266943 0.733057 0.832919 Mg\n0.266775 0.334393 0.832964 Mg\n0.067618 0.334393 0.832964 Mg\n0.067618 0.733225 0.832964 Mg\n0.665607 0.733225 0.832964 Mg\n0.665607 0.932382 0.832964 Mg\n0.266775 0.932383 0.832964 Mg\n0.066676 0.533338 0.833258 Mg\n0.466662 0.533338 0.833258 Mg\n0.466662 0.933324 0.833258 Mg\n0.465877 0.133078 0.833376 Mg\n0.667202 0.133078 0.833376 Mg\n0.866922 0.332798 0.833376 Mg\n0.465877 0.332798 0.833376 Mg\n0.866922 0.534123 0.833376 Mg\n0.667202 0.534123 0.833376 Mg\n0.666667 0.333333 0.833793 Mg\n0.265325 0.132662 0.834761 Mg\n0.867338 0.132662 0.834761 Mg\n0.867338 0.734675 0.834761 Mg\n0.066059 0.132119 0.835344 Mg\n0.066059 0.933940 0.835344 Mg\n0.867881 0.933940 0.835344 Mg\n-0.000000 0.000000 -0.000000 Zr\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Zr"
],
"chemical_system": "Mg-Zr",
"density": 1.8007255272164067,
"density_atomic": 0.04381304635063054,
"volume": 3423.6377630436386,
"volume_molar": 13.74508568020021,
"formula_full": "Mg149 Zr1",
"formula_reduced": "Mg149Zr",
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"energy": -250.18809215,
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"band_gap": 0.0331000000000001,
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"total_magnetization": 2.5843335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.090000Z",
"spacegroup": 187
},
{
"id": "mp-1185570",
"created_at": "2022-09-04T14:45:56.625699Z",
"structure_string": "Mg149 Pb1\n1.0\n13.804672 -7.970134 0.000000\n0.000000 15.940270 -0.000000\n0.000000 0.000000 15.556932\nMg Pb\n149 1\ndirect\n0.203168 0.000686 -0.000000 Mg\n0.797518 0.000686 -0.000000 Mg\n0.799788 0.200212 -0.000000 Mg\n0.400425 0.200212 -0.000000 Mg\n0.600070 0.200140 -0.000000 Mg\n0.999314 0.202482 -0.000000 Mg\n0.203168 0.202482 -0.000000 Mg\n0.199893 0.399787 -0.000000 Mg\n0.600070 0.399929 -0.000000 Mg\n0.799860 0.399930 -0.000000 Mg\n0.400744 0.400850 -0.000000 Mg\n0.000105 0.400850 -0.000000 Mg\n0.599150 0.599256 -0.000000 Mg\n0.000105 0.599256 -0.000000 Mg\n0.799788 0.599575 -0.000000 Mg\n0.400015 0.599985 -0.000000 Mg\n0.199970 0.599985 -0.000000 Mg\n0.999314 0.796832 -0.000000 Mg\n0.797518 0.796833 -0.000000 Mg\n0.400015 0.800030 -0.000000 Mg\n0.199893 0.800106 -0.000000 Mg\n0.600212 0.800107 -0.000000 Mg\n0.400744 0.999895 -0.000000 Mg\n0.599150 0.999895 -0.000000 Mg\n0.466797 0.133322 0.166486 Mg\n0.666525 0.133323 0.166486 Mg\n0.466797 0.333475 0.166486 Mg\n0.866677 0.333475 0.166486 Mg\n0.866677 0.533203 0.166486 Mg\n0.666525 0.533203 0.166486 Mg\n0.666666 0.333333 0.166674 Mg\n0.066520 0.333437 0.166592 Mg\n0.266918 0.333437 0.166592 Mg\n0.066520 0.733083 0.166592 Mg\n0.666563 0.733083 0.166592 Mg\n0.666563 0.933480 0.166592 Mg\n0.266918 0.933481 0.166592 Mg\n0.266664 0.533329 0.166772 Mg\n0.266664 0.733335 0.166772 Mg\n0.466670 0.733335 0.166772 Mg\n0.466592 0.533408 0.166647 Mg\n0.066817 0.533409 0.166647 Mg\n0.466592 0.933183 0.166647 Mg\n0.866390 0.133610 0.167157 Mg\n0.267219 0.133610 0.167157 Mg\n0.866390 0.732781 0.167157 Mg\n0.067465 0.134930 0.169277 Mg\n0.865070 0.932535 0.169277 Mg\n0.067465 0.932535 0.169277 Mg\n0.199958 0.399915 0.333128 Mg\n0.600086 0.800042 0.333128 Mg\n0.199958 0.800042 0.333128 Mg\n0.400222 0.200111 0.333196 Mg\n0.799889 0.200111 0.333196 Mg\n0.799889 0.599778 0.333196 Mg\n0.600074 0.200150 0.333152 Mg\n0.600074 0.399925 0.333152 Mg\n0.799851 0.399926 0.333152 Mg\n0.600062 0.000098 0.333335 Mg\n0.400036 0.000098 0.333335 Mg\n0.999902 0.399938 0.333335 Mg\n0.400036 0.399938 0.333335 Mg\n0.999902 0.599964 0.333335 Mg\n0.600062 0.599964 0.333335 Mg\n0.399968 0.600032 0.333334 Mg\n0.200064 0.600032 0.333334 Mg\n0.399968 0.799936 0.333334 Mg\n0.000000 0.000000 0.333875 Mg\n0.200172 0.000183 0.334084 Mg\n0.800010 0.000183 0.334084 Mg\n0.999818 0.199990 0.334084 Mg\n0.200172 0.199991 0.334084 Mg\n0.800010 0.799828 0.334084 Mg\n0.999818 0.799828 0.334084 Mg\n0.066628 0.133255 0.500000 Mg\n0.466767 0.133251 0.500000 Mg\n0.666484 0.133251 0.500000 Mg\n0.266674 0.133337 0.500000 Mg\n0.866663 0.133337 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.066621 0.333362 0.500000 Mg\n0.266739 0.333362 0.500000 Mg\n0.466767 0.333516 0.500000 Mg\n0.866749 0.333516 0.500000 Mg\n0.866749 0.533232 0.500000 Mg\n0.666484 0.533232 0.500000 Mg\n0.466676 0.533323 0.500000 Mg\n0.066648 0.533324 0.500000 Mg\n0.266580 0.533160 0.500000 Mg\n0.866663 0.733326 0.500000 Mg\n0.466840 0.733420 0.500000 Mg\n0.266580 0.733420 0.500000 Mg\n0.066621 0.733261 0.500000 Mg\n0.666638 0.733261 0.500000 Mg\n0.466676 0.933352 0.500000 Mg\n0.266739 0.933378 0.500000 Mg\n0.666638 0.933378 0.500000 Mg\n0.866746 0.933373 0.500000 Mg\n0.066628 0.933373 0.500000 Mg\n0.200172 0.000183 0.665916 Mg\n0.800010 0.000183 0.665916 Mg\n0.999818 0.199990 0.665916 Mg\n0.200172 0.199991 0.665916 Mg\n0.800010 0.799828 0.665916 Mg\n0.999818 0.799828 0.665916 Mg\n0.000000 0.000000 0.666125 Mg\n0.399968 0.600032 0.666666 Mg\n0.200064 0.600032 0.666666 Mg\n0.399968 0.799936 0.666666 Mg\n0.600062 0.000098 0.666665 Mg\n0.400036 0.000098 0.666665 Mg\n0.999902 0.399938 0.666665 Mg\n0.400036 0.399938 0.666665 Mg\n0.999902 0.599964 0.666665 Mg\n0.600062 0.599964 0.666665 Mg\n0.600074 0.200150 0.666848 Mg\n0.600074 0.399925 0.666848 Mg\n0.799851 0.399926 0.666848 Mg\n0.400222 0.200111 0.666804 Mg\n0.799889 0.200111 0.666804 Mg\n0.799889 0.599778 0.666804 Mg\n0.199958 0.399915 0.666872 Mg\n0.600086 0.800042 0.666872 Mg\n0.199958 0.800042 0.666872 Mg\n0.067465 0.134930 0.830723 Mg\n0.865070 0.932535 0.830723 Mg\n0.067465 0.932535 0.830723 Mg\n0.866390 0.133610 0.832843 Mg\n0.267219 0.133610 0.832843 Mg\n0.866390 0.732781 0.832843 Mg\n0.466592 0.533408 0.833353 Mg\n0.066817 0.533409 0.833353 Mg\n0.466592 0.933183 0.833353 Mg\n0.266664 0.533329 0.833227 Mg\n0.266664 0.733335 0.833227 Mg\n0.466670 0.733335 0.833227 Mg\n0.066520 0.333437 0.833408 Mg\n0.266918 0.333437 0.833408 Mg\n0.066520 0.733083 0.833408 Mg\n0.666563 0.733083 0.833408 Mg\n0.666563 0.933480 0.833408 Mg\n0.266918 0.933481 0.833408 Mg\n0.666666 0.333333 0.833326 Mg\n0.466797 0.133322 0.833514 Mg\n0.666525 0.133323 0.833514 Mg\n0.466797 0.333475 0.833514 Mg\n0.866677 0.333475 0.833514 Mg\n0.866677 0.533203 0.833514 Mg\n0.666525 0.533203 0.833514 Mg\n0.000000 0.000000 -0.000000 Pb\n",
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"elements": [
"Mg",
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],
"chemical_system": "Mg-Pb",
"density": 1.857156394714898,
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"volume": 3423.305981518454,
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"formula_full": "Mg149 Pb1",
"formula_reduced": "Mg149Pb",
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"energy": -246.49253374,
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"updated_at": "2021-11-28T01:37:07.518000Z",
"spacegroup": 187
},
{
"id": "mp-1197369",
"created_at": "2022-09-04T14:44:22.757393Z",
"structure_string": "K32 Na18 Tl36 Cd6\n1.0\n5.724814 -9.915669 0.000000\n5.724814 9.915669 0.000000\n0.000000 0.000000 30.151413\nK Na Tl Cd\n32 18 36 6\ndirect\n0.129474 0.870526 0.941338 K\n0.129474 0.258947 0.941338 K\n0.741053 0.870526 0.941338 K\n0.870526 0.129474 0.058662 K\n0.870526 0.741053 0.058662 K\n0.258947 0.129474 0.058662 K\n0.870526 0.129474 0.441338 K\n0.870526 0.741053 0.441338 K\n0.258947 0.129474 0.441338 K\n0.129474 0.870526 0.558662 K\n0.129474 0.258947 0.558662 K\n0.741053 0.870526 0.558662 K\n0.455338 0.544662 0.250000 K\n0.455338 0.910676 0.250000 K\n0.089324 0.544662 0.250000 K\n0.544662 0.455338 0.750000 K\n0.544662 0.089324 0.750000 K\n0.910676 0.455338 0.750000 K\n0.463138 0.536862 0.875442 K\n0.463138 0.926277 0.875442 K\n0.073723 0.536862 0.875442 K\n0.536862 0.463138 0.124558 K\n0.536862 0.073723 0.124558 K\n0.926277 0.463138 0.124558 K\n0.536862 0.463138 0.375442 K\n0.536862 0.073723 0.375442 K\n0.926277 0.463138 0.375442 K\n0.463138 0.536862 0.624558 K\n0.463138 0.926277 0.624558 K\n0.073723 0.536862 0.624558 K\n0.333333 0.666667 0.750000 K\n0.666667 0.333333 0.250000 K\n0.163832 0.836168 0.152681 Na\n0.163832 0.327664 0.152681 Na\n0.672336 0.836168 0.152681 Na\n0.836168 0.163832 0.847319 Na\n0.836168 0.672336 0.847319 Na\n0.327664 0.163832 0.847319 Na\n0.836168 0.163832 0.652681 Na\n0.836168 0.672336 0.652681 Na\n0.327664 0.163832 0.652681 Na\n0.163832 0.836168 0.347319 Na\n0.163832 0.327664 0.347319 Na\n0.672336 0.836168 0.347319 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.233535 0.766465 0.054745 Tl\n0.233535 0.467069 0.054745 Tl\n0.532931 0.766465 0.054745 Tl\n0.766465 0.233535 0.945255 Tl\n0.766465 0.532931 0.945255 Tl\n0.467069 0.233535 0.945255 Tl\n0.766465 0.233535 0.554745 Tl\n0.766465 0.532931 0.554745 Tl\n0.467069 0.233535 0.554745 Tl\n0.233535 0.766465 0.445255 Tl\n0.233535 0.467069 0.445255 Tl\n0.532931 0.766465 0.445255 Tl\n0.333333 0.666667 0.969489 Tl\n0.666667 0.333333 0.030511 Tl\n0.666667 0.333333 0.469489 Tl\n0.333333 0.666667 0.530511 Tl\n0.333333 0.666667 0.140228 Tl\n0.666667 0.333333 0.859772 Tl\n0.666667 0.333333 0.640228 Tl\n0.333333 0.666667 0.359772 Tl\n0.000000 0.000000 0.840089 Tl\n0.000000 0.000000 0.159911 Tl\n0.000000 0.000000 0.340089 Tl\n0.000000 0.000000 0.659911 Tl\n0.157515 0.842485 0.803152 Tl\n0.157515 0.315029 0.803152 Tl\n0.684971 0.842485 0.803152 Tl\n0.842485 0.157515 0.196848 Tl\n0.842485 0.684971 0.196848 Tl\n0.315029 0.157515 0.196848 Tl\n0.842485 0.157515 0.303152 Tl\n0.842485 0.684971 0.303152 Tl\n0.315029 0.157515 0.303152 Tl\n0.157515 0.842485 0.696848 Tl\n0.157515 0.315029 0.696848 Tl\n0.684971 0.842485 0.696848 Tl\n0.102603 0.897397 0.250000 Cd\n0.102603 0.205206 0.250000 Cd\n0.794794 0.897397 0.250000 Cd\n0.897397 0.102603 0.750000 Cd\n0.897397 0.794794 0.750000 Cd\n0.205206 0.102603 0.750000 Cd\n",
"nsites": 92,
"nelements": 4,
"elements": [
"K",
"Na",
"Tl",
"Cd"
],
"chemical_system": "Cd-K-Na-Tl",
"density": 4.7040893124045455,
"density_atomic": 0.02687613168241876,
"volume": 3423.111669756498,
"volume_molar": 22.4070220787742,
"formula_full": "K32 Na18 Tl36 Cd6",
"formula_reduced": "K16Na9(Tl6Cd)3",
"formula_anonymous": "A3B9C16D18",
"energy": -161.52939465,
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"energy_uncorrected": -161.52939465,
"band_gap": 0.0,
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"total_magnetization": 0.9784605,
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"updated_at": "2021-11-28T01:36:28.613000Z",
"spacegroup": 194
}
]
}