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{
"id": "mp-1185580",
"created_at": "2022-09-04T14:42:16.962227Z",
"structure_string": "Mg149 Pd1\n1.0\n13.754496 -7.941166 0.000000\n-0.000000 15.882331 -0.000000\n0.000000 0.000000 15.611485\nMg Pd\n149 1\ndirect\n0.398558 0.000114 0.000000 Mg\n0.601556 0.000114 0.000000 Mg\n0.193121 0.001621 0.000000 Mg\n0.808501 0.001622 0.000000 Mg\n0.998379 0.191499 0.000000 Mg\n0.193121 0.191500 0.000000 Mg\n0.398171 0.199085 0.000000 Mg\n0.800915 0.199085 0.000000 Mg\n0.599807 0.199613 0.000000 Mg\n0.198544 0.397088 0.000000 Mg\n0.999886 0.398443 0.000000 Mg\n0.398558 0.398444 0.000000 Mg\n0.800387 0.400194 0.000000 Mg\n0.599807 0.400194 0.000000 Mg\n0.400136 0.599864 0.000000 Mg\n0.199728 0.599864 0.000000 Mg\n0.999886 0.601442 0.000000 Mg\n0.601556 0.601442 0.000000 Mg\n0.800915 0.601830 0.000000 Mg\n0.400136 0.800271 0.000000 Mg\n0.198544 0.801456 0.000000 Mg\n0.602912 0.801456 0.000000 Mg\n0.998379 0.806879 0.000000 Mg\n0.808501 0.806879 0.000000 Mg\n0.064165 0.128329 0.159845 Mg\n0.064165 0.935835 0.159845 Mg\n0.871671 0.935835 0.159845 Mg\n0.065946 0.331078 0.165603 Mg\n0.265130 0.331078 0.165603 Mg\n0.065946 0.734869 0.165603 Mg\n0.668922 0.734870 0.165603 Mg\n0.668922 0.934054 0.165603 Mg\n0.265130 0.934054 0.165603 Mg\n0.466723 0.533278 0.166101 Mg\n0.066555 0.533278 0.166101 Mg\n0.466723 0.933446 0.166101 Mg\n0.266249 0.532501 0.166051 Mg\n0.266249 0.733750 0.166051 Mg\n0.467499 0.733750 0.166051 Mg\n0.666488 0.133635 0.166610 Mg\n0.467149 0.133636 0.166610 Mg\n0.866365 0.333512 0.166610 Mg\n0.467149 0.333512 0.166610 Mg\n0.666488 0.532852 0.166610 Mg\n0.866365 0.532852 0.166610 Mg\n0.666667 0.333333 0.166651 Mg\n0.268167 0.134083 0.167287 Mg\n0.865917 0.134083 0.167287 Mg\n0.865917 0.731833 0.167287 Mg\n0.000000 0.000000 0.331346 Mg\n0.800804 0.999699 0.331883 Mg\n0.198895 0.999699 0.331883 Mg\n0.198895 0.199196 0.331883 Mg\n0.000301 0.199196 0.331883 Mg\n0.000301 0.801105 0.331883 Mg\n0.800804 0.801105 0.331883 Mg\n0.399497 0.999819 0.332767 Mg\n0.600322 0.999819 0.332767 Mg\n0.399497 0.399678 0.332767 Mg\n0.000181 0.399678 0.332767 Mg\n0.600322 0.600502 0.332767 Mg\n0.000181 0.600503 0.332767 Mg\n0.199886 0.399772 0.332888 Mg\n0.199886 0.800114 0.332888 Mg\n0.600228 0.800114 0.332888 Mg\n0.200022 0.600011 0.333150 Mg\n0.399989 0.600011 0.333150 Mg\n0.399989 0.799979 0.333150 Mg\n0.599861 0.199723 0.333443 Mg\n0.599861 0.400138 0.333443 Mg\n0.800277 0.400139 0.333443 Mg\n0.399793 0.199896 0.333608 Mg\n0.800104 0.199896 0.333608 Mg\n0.800104 0.600207 0.333608 Mg\n0.066555 0.133111 0.500000 Mg\n0.866888 0.133112 0.500000 Mg\n0.266225 0.133112 0.500000 Mg\n0.466726 0.133294 0.500000 Mg\n0.666569 0.133294 0.500000 Mg\n0.066386 0.332770 0.500000 Mg\n0.266384 0.332771 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866705 0.333431 0.500000 Mg\n0.466726 0.333431 0.500000 Mg\n0.266491 0.532982 0.500000 Mg\n0.466743 0.533257 0.500000 Mg\n0.066516 0.533258 0.500000 Mg\n0.866705 0.533274 0.500000 Mg\n0.666569 0.533274 0.500000 Mg\n0.467018 0.733510 0.500000 Mg\n0.266491 0.733510 0.500000 Mg\n0.066386 0.733616 0.500000 Mg\n0.667230 0.733616 0.500000 Mg\n0.866888 0.733776 0.500000 Mg\n0.466743 0.933484 0.500000 Mg\n0.066555 0.933445 0.500000 Mg\n0.866889 0.933445 0.500000 Mg\n0.667230 0.933614 0.500000 Mg\n0.266384 0.933614 0.500000 Mg\n0.399793 0.199896 0.666392 Mg\n0.800104 0.199896 0.666392 Mg\n0.800104 0.600207 0.666392 Mg\n0.599861 0.199723 0.666558 Mg\n0.599861 0.400138 0.666558 Mg\n0.800277 0.400139 0.666558 Mg\n0.200022 0.600011 0.666850 Mg\n0.399989 0.600011 0.666850 Mg\n0.399989 0.799979 0.666850 Mg\n0.199886 0.399772 0.667112 Mg\n0.199886 0.800114 0.667112 Mg\n0.600228 0.800114 0.667112 Mg\n0.399497 0.999819 0.667233 Mg\n0.600322 0.999819 0.667233 Mg\n0.399497 0.399678 0.667233 Mg\n0.000181 0.399678 0.667233 Mg\n0.600322 0.600502 0.667233 Mg\n0.000181 0.600503 0.667233 Mg\n0.800804 0.999699 0.668117 Mg\n0.198895 0.999699 0.668117 Mg\n0.198895 0.199196 0.668117 Mg\n0.000301 0.199196 0.668117 Mg\n0.000301 0.801105 0.668117 Mg\n0.800804 0.801105 0.668117 Mg\n0.000000 0.000000 0.668654 Mg\n0.268167 0.134083 0.832713 Mg\n0.865917 0.134083 0.832713 Mg\n0.865917 0.731833 0.832713 Mg\n0.666667 0.333333 0.833350 Mg\n0.666488 0.133635 0.833390 Mg\n0.467149 0.133636 0.833390 Mg\n0.866365 0.333512 0.833390 Mg\n0.467149 0.333512 0.833390 Mg\n0.666488 0.532852 0.833390 Mg\n0.866365 0.532852 0.833390 Mg\n0.266249 0.532501 0.833949 Mg\n0.266249 0.733750 0.833949 Mg\n0.467499 0.733750 0.833949 Mg\n0.466723 0.533278 0.833899 Mg\n0.066555 0.533278 0.833899 Mg\n0.466723 0.933446 0.833899 Mg\n0.065946 0.331078 0.834397 Mg\n0.265130 0.331078 0.834397 Mg\n0.065946 0.734869 0.834397 Mg\n0.668922 0.734870 0.834397 Mg\n0.668922 0.934054 0.834397 Mg\n0.265130 0.934054 0.834397 Mg\n0.064165 0.128329 0.840154 Mg\n0.064165 0.935835 0.840154 Mg\n0.871671 0.935835 0.840154 Mg\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Pd"
],
"chemical_system": "Mg-Pd",
"density": 1.8151233085406666,
"density_atomic": 0.043983331201235695,
"volume": 3410.3828860462895,
"volume_molar": 13.69187052351053,
"formula_full": "Mg149 Pd1",
"formula_reduced": "Mg149Pd",
"formula_anonymous": "AB149",
"energy": -248.75802745,
"energy_per_atom": -1.6583868496666665,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -248.75802745,
"band_gap": 0.0137,
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"is_magnetic": false,
"total_magnetization": 0.0280961,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.797000Z",
"spacegroup": 187
},
{
"id": "mp-1196563",
"created_at": "2022-09-04T14:48:12.384626Z",
"structure_string": "Gd20 B40 O90\n1.0\n-0.000000 -4.459292 -0.000000\n-12.578333 2.229646 2.188623\n-0.003736 -0.000000 -25.047784\nGd B O\n20 40 90\ndirect\n0.137636 0.871035 0.428210 Gd\n0.266601 0.128965 0.071790 Gd\n0.862364 0.128965 0.571790 Gd\n0.733399 0.871035 0.928210 Gd\n0.990142 0.568876 0.370227 Gd\n0.421266 0.431124 0.129773 Gd\n0.009858 0.431124 0.629773 Gd\n0.578734 0.568876 0.870227 Gd\n0.659095 0.975588 0.321495 Gd\n0.683507 0.024412 0.178505 Gd\n0.340905 0.024412 0.678505 Gd\n0.316493 0.975588 0.821495 Gd\n0.816931 0.281921 0.292334 Gd\n0.535011 0.718079 0.207666 Gd\n0.183069 0.718079 0.707666 Gd\n0.464989 0.281921 0.792334 Gd\n0.075679 0.691345 0.539052 Gd\n0.384334 0.308655 0.960948 Gd\n0.924321 0.308655 0.460948 Gd\n0.615666 0.691345 0.039052 Gd\n0.480920 0.515979 0.461304 B\n0.964942 0.484021 0.038696 B\n0.519080 0.484021 0.538696 B\n0.035058 0.515979 0.961304 B\n0.918687 0.497397 0.218299 B\n0.421291 0.502603 0.281701 B\n0.081313 0.502603 0.781701 B\n0.578709 0.497397 0.718299 B\n0.373831 0.145679 0.469602 B\n0.228152 0.854321 0.030398 B\n0.626169 0.854321 0.530398 B\n0.771848 0.145679 0.969602 B\n0.574044 0.705500 0.441380 B\n0.868545 0.294500 0.058620 B\n0.425956 0.294500 0.558620 B\n0.131455 0.705500 0.941380 B\n0.074850 0.801953 0.307763 B\n0.272897 0.198047 0.192237 B\n0.925150 0.198047 0.692237 B\n0.727103 0.801953 0.807763 B\n0.838171 0.291226 0.162876 B\n0.546944 0.708774 0.337124 B\n0.161829 0.708774 0.837124 B\n0.453056 0.291226 0.662876 B\n0.229581 0.104201 0.275278 B\n0.125380 0.895799 0.224722 B\n0.770419 0.895799 0.724722 B\n0.874620 0.104201 0.775278 B\n0.353664 0.390731 0.366556 B\n0.962933 0.609269 0.133444 B\n0.646336 0.609269 0.633444 B\n0.037067 0.390731 0.866556 B\n0.844840 0.060237 0.434577 B\n0.784603 0.939763 0.065423 B\n0.155160 0.939763 0.565423 B\n0.215397 0.060237 0.934577 B\n0.222981 0.183220 0.376546 B\n0.039761 0.816780 0.123454 B\n0.777019 0.816780 0.623454 B\n0.960239 0.183220 0.876546 B\n0.253479 0.457684 0.418517 O\n0.795796 0.542316 0.081483 O\n0.746521 0.542316 0.581483 O\n0.204204 0.457684 0.918517 O\n0.685398 0.602541 0.444772 O\n0.082857 0.397459 0.055228 O\n0.314602 0.397459 0.555228 O\n0.917143 0.602541 0.944772 O\n0.338904 0.552957 0.513931 O\n0.785948 0.447043 0.986069 O\n0.661096 0.447043 0.486069 O\n0.214052 0.552957 0.013931 O\n0.317070 0.874842 0.521232 O\n0.442228 0.125158 0.978768 O\n0.682930 0.125158 0.478768 O\n0.557772 0.874842 0.021232 O\n0.385830 0.192140 0.246634 O\n0.193690 0.807860 0.253366 O\n0.614170 0.807860 0.753366 O\n0.806310 0.192140 0.746634 O\n0.318384 -0.000000 0.250000 O\n0.681616 -0.000000 0.750000 O\n0.081392 0.875909 0.610802 O\n0.205483 0.124091 0.889198 O\n0.918608 0.124091 0.389198 O\n0.794517 0.875909 0.110802 O\n0.669133 0.957524 0.414724 O\n0.711609 0.042476 0.085276 O\n0.330867 0.042476 0.585276 O\n0.288391 0.957524 0.914724 O\n0.972784 0.238067 0.200819 O\n0.734716 0.761933 0.299181 O\n0.027216 0.761933 0.799181 O\n0.265284 0.238067 0.700819 O\n0.957111 0.259440 0.109024 O\n0.697671 0.740560 0.390976 O\n0.042889 0.740560 0.890976 O\n0.302329 0.259440 0.609024 O\n0.144968 0.050384 0.456930 O\n0.094585 0.949616 0.043070 O\n0.855032 0.949616 0.543070 O\n0.905415 0.050384 0.956930 O\n0.377335 0.130095 0.331115 O\n0.247240 0.869905 0.168885 O\n0.622665 0.869905 0.668885 O\n0.752760 0.130095 0.831115 O\n0.745181 0.786761 0.484119 O\n0.958420 0.213239 0.015881 O\n0.254819 0.213239 0.515881 O\n0.041580 0.786761 0.984119 O\n0.252109 0.694755 0.444542 O\n0.557353 0.305245 0.055458 O\n0.747891 0.305245 0.555458 O\n0.442647 0.694755 0.944542 O\n0.593564 0.784219 0.572787 O\n0.809344 0.215781 0.927213 O\n0.406436 0.215781 0.427213 O\n0.190656 0.784219 0.072787 O\n0.129160 0.906855 0.340308 O\n0.222306 0.093145 0.159692 O\n0.870840 0.093145 0.659692 O\n0.777694 0.906855 0.840308 O\n0.942791 0.408530 0.172753 O\n0.534261 0.591470 0.327247 O\n0.057209 0.591470 0.827247 O\n0.465739 0.408530 0.672753 O\n0.668593 0.394636 0.366478 O\n0.273957 0.605364 0.133522 O\n0.331407 0.605364 0.633522 O\n0.726043 0.394636 0.866478 O\n0.910592 0.103416 0.273778 O\n0.807176 0.896584 0.226222 O\n0.089408 0.896584 0.726222 O\n0.192824 0.103416 0.773778 O\n0.808875 0.574893 0.186509 O\n0.233982 0.425107 0.313491 O\n0.191125 0.425107 0.813491 O\n0.766018 0.574893 0.686509 O\n0.228898 0.540953 0.243277 O\n0.687945 0.459047 0.256723 O\n0.771102 0.459047 0.756723 O\n0.312055 0.540953 0.743277 O\n0.497067 0.272580 0.164792 O\n0.224487 0.727420 0.335208 O\n0.502933 0.727420 0.835208 O\n0.775513 0.272580 0.664792 O\n0.148971 0.285341 0.364051 O\n0.863630 0.714659 0.135949 O\n0.851029 0.714659 0.635949 O\n0.136370 0.285341 0.864051 O\n",
"nsites": 150,
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"elements": [
"Gd",
"B",
"O"
],
"chemical_system": "B-Gd-O",
"density": 5.93003192014094,
"density_atomic": 0.10676322375851571,
"volume": 1404.978181806126,
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"formula_full": "Gd20 B40 O90",
"formula_reduced": "Gd2B4O9",
"formula_anonymous": "A2B4C9",
"energy": -1481.16276771,
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"energy_uncorrected": -1419.33276771,
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"updated_at": "2021-11-28T01:38:28.213000Z",
"spacegroup": 15
},
{
"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,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"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-1187343",
"created_at": "2022-09-04T14:47:00.812684Z",
"structure_string": "Rb1 Mg149\n1.0\n13.882103 -8.014839 -0.000000\n-0.000000 16.029678 0.000000\n0.000000 0.000000 15.677933\nRb Mg\n1 149\ndirect\n0.000000 -0.000000 0.000000 Rb\n0.600550 0.201100 0.000000 Mg\n0.798871 0.201128 0.000000 Mg\n0.402258 0.201129 0.000000 Mg\n0.002407 0.212420 0.000000 Mg\n0.210013 0.212420 0.000000 Mg\n0.600550 0.399449 0.000000 Mg\n0.798900 0.399450 0.000000 Mg\n0.000527 0.403049 0.000000 Mg\n0.402522 0.403050 0.000000 Mg\n0.202020 0.404042 0.000000 Mg\n0.596950 0.597478 0.000000 Mg\n0.000527 0.597478 0.000000 Mg\n0.798871 0.597742 0.000000 Mg\n0.399337 0.600663 0.000000 Mg\n0.201326 0.600663 0.000000 Mg\n0.002407 0.789987 0.000000 Mg\n0.787580 0.789987 0.000000 Mg\n0.202020 0.797979 0.000000 Mg\n0.595958 0.797980 0.000000 Mg\n0.399337 0.798674 0.000000 Mg\n0.787580 0.997593 0.000000 Mg\n0.210013 0.997594 0.000000 Mg\n0.596950 0.999472 0.000000 Mg\n0.402522 0.999473 0.000000 Mg\n0.263240 0.131620 0.165212 Mg\n0.868380 0.131620 0.165212 Mg\n0.868380 0.736760 0.165212 Mg\n0.666667 0.333333 0.166235 Mg\n0.465793 0.133109 0.166527 Mg\n0.667317 0.133110 0.166527 Mg\n0.866890 0.332683 0.166527 Mg\n0.465793 0.332683 0.166527 Mg\n0.866890 0.534207 0.166527 Mg\n0.667317 0.534208 0.166527 Mg\n0.267100 0.534199 0.167345 Mg\n0.465801 0.732900 0.167345 Mg\n0.267100 0.732900 0.167345 Mg\n0.466490 0.533510 0.167842 Mg\n0.067021 0.533510 0.167842 Mg\n0.466490 0.932979 0.167842 Mg\n0.268493 0.336318 0.168103 Mg\n0.067826 0.336319 0.168103 Mg\n0.663682 0.731507 0.168103 Mg\n0.067826 0.731507 0.168103 Mg\n0.268493 0.932174 0.168103 Mg\n0.663682 0.932174 0.168103 Mg\n0.070597 0.141193 0.175905 Mg\n0.070597 0.929403 0.175905 Mg\n0.858807 0.929403 0.175905 Mg\n0.400096 0.200048 0.332726 Mg\n0.799952 0.200048 0.332726 Mg\n0.799952 0.599904 0.332726 Mg\n0.600104 0.200209 0.333095 Mg\n0.600104 0.399895 0.333095 Mg\n0.799791 0.399895 0.333095 Mg\n0.400048 0.599952 0.333867 Mg\n0.199904 0.599952 0.333867 Mg\n0.400048 0.800096 0.333867 Mg\n0.200087 0.400172 0.333851 Mg\n0.200087 0.799913 0.333851 Mg\n0.599828 0.799913 0.333851 Mg\n0.599380 0.000219 0.333984 Mg\n0.400839 0.000219 0.333984 Mg\n0.999781 0.400620 0.333984 Mg\n0.400839 0.400620 0.333984 Mg\n0.999781 0.599161 0.333984 Mg\n0.599380 0.599161 0.333984 Mg\n0.000000 -0.000000 0.333894 Mg\n0.201799 0.000557 0.335453 Mg\n0.798758 0.000557 0.335453 Mg\n0.201799 0.201242 0.335453 Mg\n0.999443 0.201242 0.335453 Mg\n0.999443 0.798201 0.335453 Mg\n0.798758 0.798201 0.335453 Mg\n0.066786 0.133571 0.500000 Mg\n0.866174 0.133826 0.500000 Mg\n0.267651 0.133826 0.500000 Mg\n0.667096 0.134125 0.500000 Mg\n0.467029 0.134125 0.500000 Mg\n0.467029 0.332904 0.500000 Mg\n0.865876 0.332904 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266891 0.334196 0.500000 Mg\n0.067305 0.334196 0.500000 Mg\n0.667096 0.532971 0.500000 Mg\n0.865876 0.532971 0.500000 Mg\n0.066803 0.533402 0.500000 Mg\n0.466599 0.533402 0.500000 Mg\n0.266899 0.533797 0.500000 Mg\n0.866174 0.732349 0.500000 Mg\n0.665804 0.733109 0.500000 Mg\n0.067305 0.733109 0.500000 Mg\n0.466203 0.733101 0.500000 Mg\n0.266899 0.733102 0.500000 Mg\n0.266891 0.932695 0.500000 Mg\n0.665804 0.932696 0.500000 Mg\n0.066786 0.933214 0.500000 Mg\n0.866429 0.933214 0.500000 Mg\n0.466599 0.933197 0.500000 Mg\n0.201799 0.000557 0.664547 Mg\n0.798758 0.000557 0.664547 Mg\n0.201799 0.201242 0.664547 Mg\n0.999443 0.201242 0.664547 Mg\n0.999443 0.798201 0.664547 Mg\n0.798758 0.798201 0.664547 Mg\n0.000000 -0.000000 0.666107 Mg\n0.599380 0.000219 0.666016 Mg\n0.400839 0.000219 0.666016 Mg\n0.999781 0.400620 0.666016 Mg\n0.400839 0.400620 0.666016 Mg\n0.999781 0.599161 0.666016 Mg\n0.599380 0.599161 0.666016 Mg\n0.200087 0.400172 0.666149 Mg\n0.200087 0.799913 0.666149 Mg\n0.599828 0.799913 0.666149 Mg\n0.400048 0.599952 0.666132 Mg\n0.199904 0.599952 0.666132 Mg\n0.400048 0.800096 0.666132 Mg\n0.600104 0.200209 0.666905 Mg\n0.600104 0.399895 0.666905 Mg\n0.799791 0.399895 0.666905 Mg\n0.400096 0.200048 0.667275 Mg\n0.799952 0.200048 0.667275 Mg\n0.799952 0.599904 0.667275 Mg\n0.070597 0.141193 0.824095 Mg\n0.070597 0.929403 0.824095 Mg\n0.858807 0.929403 0.824095 Mg\n0.268493 0.336318 0.831897 Mg\n0.067826 0.336319 0.831897 Mg\n0.663682 0.731507 0.831897 Mg\n0.067826 0.731507 0.831897 Mg\n0.268493 0.932174 0.831897 Mg\n0.663682 0.932174 0.831897 Mg\n0.466490 0.533510 0.832158 Mg\n0.067021 0.533510 0.832158 Mg\n0.466490 0.932979 0.832158 Mg\n0.267100 0.534199 0.832656 Mg\n0.465801 0.732900 0.832656 Mg\n0.267100 0.732900 0.832656 Mg\n0.465793 0.133109 0.833474 Mg\n0.667317 0.133110 0.833474 Mg\n0.866890 0.332683 0.833474 Mg\n0.465793 0.332683 0.833474 Mg\n0.866890 0.534207 0.833474 Mg\n0.667317 0.534208 0.833474 Mg\n0.666667 0.333333 0.833765 Mg\n0.263240 0.131620 0.834788 Mg\n0.868380 0.131620 0.834788 Mg\n0.868380 0.736760 0.834788 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Rb",
"Mg"
],
"chemical_system": "Mg-Rb",
"density": 1.764381934792877,
"density_atomic": 0.04299543963940456,
"volume": 3488.742091208381,
"volume_molar": 14.006463965729088,
"formula_full": "Rb1 Mg149",
"formula_reduced": "RbMg149",
"formula_anonymous": "AB149",
"energy": -241.24587488,
"energy_per_atom": -1.6083058325333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.24587488,
"band_gap": 0.0218000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0265205,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.137000Z",
"spacegroup": 187
},
{
"id": "mp-1187791",
"created_at": "2022-09-04T14:47:15.356986Z",
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"nsites": 150,
"nelements": 2,
"elements": [
"Sm",
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],
"chemical_system": "Mg-Sm",
"density": 1.8033583986390194,
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"volume": 3473.091959326567,
"volume_molar": 13.943632434325856,
"formula_full": "Sm1 Mg149",
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"updated_at": "2021-11-28T01:38:04.527000Z",
"spacegroup": 187
},
{
"id": "mp-1215156",
"created_at": "2022-09-04T14:43:42.385825Z",
"structure_string": "Al18 P18 H42 O72\n1.0\n0.000000 -0.000000 -8.519771\n-9.495199 -16.446167 0.000000\n-9.495199 16.446167 -0.000000\nAl P H O\n18 18 42 72\ndirect\n0.695116 0.480289 0.828833 Al\n0.695116 0.348545 0.519711 Al\n0.195116 0.519711 0.171167 Al\n0.695116 0.171167 0.651455 Al\n0.195116 0.651455 0.480289 Al\n0.195116 0.828833 0.348545 Al\n0.697384 0.657471 0.170877 Al\n0.697384 0.513406 0.342529 Al\n0.197384 0.342529 0.829123 Al\n0.697384 0.829123 0.486594 Al\n0.197384 0.486594 0.657471 Al\n0.197384 0.170877 0.513406 Al\n0.725987 0.597914 0.595108 Al\n0.725987 0.997194 0.402086 Al\n0.225987 0.402086 0.404892 Al\n0.725987 0.404892 0.002806 Al\n0.225987 0.002806 0.597914 Al\n0.225987 0.595108 0.997194 Al\n0.820656 0.505399 0.684158 P\n0.820656 0.178759 0.494601 P\n0.320656 0.494601 0.315842 P\n0.820656 0.315842 0.821241 P\n0.320656 0.821241 0.505399 P\n0.320656 0.684158 0.178759 P\n0.852361 0.439185 0.440630 P\n0.852361 0.001446 0.560815 P\n0.352361 0.560815 0.559370 P\n0.852361 0.559370 0.998554 P\n0.352361 0.998554 0.439185 P\n0.352361 0.440630 0.001446 P\n0.818890 0.819714 0.325046 P\n0.818890 0.505332 0.180286 P\n0.318890 0.180286 0.674954 P\n0.818890 0.674954 0.494668 P\n0.318890 0.494668 0.819714 P\n0.318890 0.325046 0.505332 P\n0.659075 0.998877 0.283256 H\n0.659075 0.284379 0.001123 H\n0.159075 0.001123 0.716744 H\n0.659075 0.716744 0.715621 H\n0.159075 0.715621 0.998877 H\n0.159075 0.283256 0.284379 H\n0.952849 0.949921 0.076903 H\n0.952849 0.126982 0.050079 H\n0.452849 0.050079 0.923097 H\n0.952849 0.923097 0.873018 H\n0.452849 0.873018 0.949921 H\n0.452849 0.076903 0.126982 H\n0.950690 0.812825 0.132626 H\n0.950690 0.319801 0.187175 H\n0.450690 0.187175 0.867374 H\n0.950690 0.867374 0.680199 H\n0.450690 0.680199 0.812825 H\n0.450690 0.132626 0.319801 H\n0.982573 0.682307 0.860769 H\n0.982573 0.178462 0.317693 H\n0.482573 0.317693 0.139231 H\n0.982573 0.139231 0.821538 H\n0.482573 0.821538 0.682307 H\n0.482573 0.860769 0.178462 H\n0.701643 0.758938 0.952297 H\n0.701643 0.193359 0.241062 H\n0.201643 0.241062 0.047703 H\n0.701643 0.047703 0.806641 H\n0.201643 0.806641 0.758938 H\n0.201643 0.952297 0.193359 H\n0.979418 0.999614 0.335992 H\n0.979418 0.336378 0.000386 H\n0.479418 0.000386 0.664008 H\n0.979418 0.664008 0.663622 H\n0.479418 0.663622 0.999614 H\n0.479418 0.335992 0.336378 H\n0.948371 0.950758 0.116797 H\n0.948371 0.166038 0.049242 H\n0.448371 0.049242 0.883203 H\n0.948371 0.883203 0.833962 H\n0.448371 0.833962 0.950758 H\n0.448371 0.116797 0.166038 H\n0.712185 0.810799 0.386153 O\n0.712185 0.575354 0.189201 O\n0.212185 0.189201 0.613847 O\n0.712185 0.613847 0.424646 O\n0.212185 0.424646 0.810799 O\n0.212185 0.386153 0.575354 O\n0.524397 0.988812 0.412940 O\n0.524397 0.424128 0.011188 O\n0.024397 0.011188 0.587060 O\n0.524397 0.587060 0.575872 O\n0.024397 0.575872 0.988812 O\n0.024397 0.412940 0.424128 O\n0.749596 0.576256 0.676028 O\n0.749596 0.099772 0.423744 O\n0.249596 0.423744 0.323972 O\n0.749596 0.323972 0.900228 O\n0.249596 0.900228 0.576256 O\n0.249596 0.676028 0.099772 O\n0.784628 0.629602 0.077158 O\n0.784628 0.447556 0.370398 O\n0.284628 0.370398 0.922842 O\n0.784628 0.922842 0.552444 O\n0.284628 0.552444 0.629602 O\n0.284628 0.077158 0.447556 O\n0.798118 0.744769 0.240778 O\n0.798118 0.496009 0.255231 O\n0.298118 0.255231 0.759222 O\n0.798118 0.759222 0.503991 O\n0.298118 0.503991 0.744769 O\n0.298118 0.240778 0.496009 O\n0.773716 0.896907 0.321105 O\n0.773716 0.424198 0.103093 O\n0.273716 0.103093 0.678895 O\n0.773716 0.678895 0.575802 O\n0.273716 0.575802 0.896907 O\n0.273716 0.321105 0.424198 O\n0.755085 0.552285 0.927200 O\n0.755085 0.374915 0.447715 O\n0.255085 0.447715 0.072800 O\n0.755085 0.072800 0.625085 O\n0.255085 0.625085 0.552285 O\n0.255085 0.927200 0.374915 O\n0.765008 0.421631 0.615728 O\n0.765008 0.194098 0.578369 O\n0.265008 0.578369 0.384272 O\n0.765008 0.384272 0.805902 O\n0.265008 0.805902 0.421631 O\n0.265008 0.615728 0.194098 O\n0.845556 0.999866 0.479111 O\n0.845556 0.479245 0.000134 O\n0.345556 0.000134 0.520889 O\n0.845556 0.520889 0.520755 O\n0.345556 0.520755 0.999866 O\n0.345556 0.479111 0.479245 O\n0.767713 0.515069 0.765649 O\n0.767713 0.250580 0.484931 O\n0.267713 0.484931 0.234351 O\n0.767713 0.234351 0.749420 O\n0.267713 0.749420 0.515069 O\n0.267713 0.765649 0.250580 O\n0.990732 0.824120 0.351381 O\n0.990732 0.527261 0.175880 O\n0.490732 0.175880 0.648619 O\n0.990732 0.648619 0.472739 O\n0.490732 0.472739 0.824120 O\n0.490732 0.351381 0.527261 O\n0.000254 0.510065 0.682679 O\n0.000254 0.172614 0.489935 O\n0.500254 0.489935 0.317321 O\n0.000254 0.317321 0.827386 O\n0.500254 0.827386 0.510065 O\n0.500254 0.682679 0.172614 O\n",
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"elements": [
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"H",
"O"
],
"chemical_system": "Al-H-O-P",
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"volume_molar": 10.682830254012698,
"formula_full": "Al18 P18 H42 O72",
"formula_reduced": "Al3P3H7O12",
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"energy": -926.93426763,
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"updated_at": "2021-11-28T01:36:13.071000Z",
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},
{
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"created_at": "2022-09-04T14:43:03.408504Z",
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"elements": [
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"chemical_system": "Al-Mg",
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"updated_at": "2021-11-28T01:36:16.552000Z",
"spacegroup": 187
},
{
"id": "mp-1212663",
"created_at": "2022-09-04T14:45:57.608538Z",
"structure_string": "Na44 S20 Cl6 O80\n1.0\n-8.093920 -8.093920 8.093920\n-8.093920 8.093920 -8.093920\n8.093920 -8.093920 -8.093920\nNa S Cl O\n44 20 6 80\ndirect\n0.794386 0.544386 0.750000 Na\n0.705614 0.955614 0.250000 Na\n0.544386 0.750000 0.794386 Na\n0.294386 0.250000 0.044386 Na\n0.955614 0.250000 0.705614 Na\n0.205614 0.750000 0.455614 Na\n0.750000 0.794386 0.544386 Na\n0.044386 0.294386 0.250000 Na\n0.250000 0.705614 0.955614 Na\n0.455614 0.205614 0.750000 Na\n0.250000 0.044386 0.294386 Na\n0.750000 0.455614 0.205614 Na\n0.741698 0.471294 0.465323 Na\n0.758302 0.723626 0.229596 Na\n0.494029 0.028706 0.270404 Na\n0.471294 0.465323 0.741698 Na\n0.241698 0.965323 0.971294 Na\n0.005971 0.776374 0.034677 Na\n0.723626 0.229596 0.758302 Na\n0.258302 0.729596 0.223626 Na\n0.028706 0.270404 0.494029 Na\n0.994029 0.770404 0.528706 Na\n0.776374 0.034677 0.005971 Na\n0.505971 0.534677 0.276374 Na\n0.465323 0.741698 0.471294 Na\n0.971294 0.241698 0.965323 Na\n0.270404 0.494029 0.028706 Na\n0.528706 0.994029 0.770404 Na\n0.034677 0.005971 0.776374 Na\n0.276374 0.505971 0.534677 Na\n0.229596 0.758302 0.723626 Na\n0.223626 0.258302 0.729596 Na\n0.965323 0.971294 0.241698 Na\n0.729596 0.223626 0.258302 Na\n0.534677 0.276374 0.505971 Na\n0.770404 0.528706 0.994029 Na\n0.848654 0.848654 0.848654 Na\n0.651346 -0.000000 0.500000 Na\n0.500000 0.651346 0.000000 Na\n0.348654 0.348654 0.348654 Na\n0.000000 0.500000 0.651346 Na\n0.151346 -0.000000 0.500000 Na\n-0.000000 0.500000 0.151346 Na\n0.500000 0.151346 0.000000 Na\n0.980765 0.730765 0.750000 S\n0.519235 0.769235 0.250000 S\n0.730765 0.750000 0.980765 S\n0.480765 0.250000 0.230765 S\n0.769235 0.250000 0.519235 S\n0.019235 0.750000 0.269235 S\n0.750000 0.980765 0.730765 S\n0.230765 0.480765 0.250000 S\n0.250000 0.519235 0.769235 S\n0.269235 0.019235 0.750000 S\n0.250000 0.230765 0.480765 S\n0.750000 0.269235 0.019235 S\n0.579252 0.579252 0.579252 S\n0.920748 -0.000000 0.500000 S\n0.500000 0.920748 0.000000 S\n0.079252 0.079252 0.079252 S\n-0.000000 0.500000 0.920748 S\n0.420748 -0.000000 0.500000 S\n-0.000000 0.500000 0.420748 S\n0.500000 0.420748 0.000000 S\n0.625000 0.375000 0.750000 Cl\n0.875000 0.125000 0.250000 Cl\n0.375000 0.750000 0.625000 Cl\n0.125000 0.250000 0.875000 Cl\n0.750000 0.625000 0.375000 Cl\n0.250000 0.875000 0.125000 Cl\n0.684876 0.684876 0.684876 O\n0.815124 0.000000 0.500000 O\n0.500000 0.815124 0.000000 O\n0.184876 0.184876 0.184876 O\n-0.000000 0.500000 0.815124 O\n0.315124 0.000000 0.500000 O\n-0.000000 0.500000 0.315124 O\n0.500000 0.315124 0.000000 O\n0.543626 0.606247 0.482601 O\n0.956374 0.938975 0.562620 O\n0.376355 0.893753 0.937380 O\n0.606247 0.482601 0.543626 O\n0.043626 0.982601 0.106247 O\n0.123645 0.561025 0.017399 O\n0.938975 0.562620 0.956374 O\n0.456374 0.062620 0.438975 O\n0.893753 0.937380 0.376355 O\n0.876355 0.437380 0.393753 O\n0.561025 0.017399 0.123645 O\n0.623645 0.517399 0.061025 O\n0.482601 0.543626 0.606247 O\n0.106247 0.043626 0.982601 O\n0.937380 0.376355 0.893753 O\n0.393753 0.876355 0.437380 O\n0.017399 0.123645 0.561025 O\n0.061025 0.623645 0.517399 O\n0.562620 0.956374 0.938975 O\n0.438975 0.456374 0.062620 O\n0.982601 0.106247 0.043626 O\n0.062620 0.438975 0.456374 O\n0.517399 0.061025 0.623645 O\n0.437380 0.393753 0.876355 O\n0.658048 0.905998 0.604475 O\n0.841952 0.946428 0.747950 O\n0.198477 0.594002 0.752050 O\n0.905998 0.604475 0.658048 O\n0.158048 0.104475 0.405998 O\n0.301523 0.553572 0.895525 O\n0.946428 0.747950 0.841952 O\n0.341952 0.247950 0.446428 O\n0.594002 0.752050 0.198477 O\n0.698477 0.252050 0.094002 O\n0.553572 0.895525 0.301523 O\n0.801523 0.395525 0.053572 O\n0.604475 0.658048 0.905998 O\n0.405998 0.158048 0.104475 O\n0.752050 0.198477 0.594002 O\n0.094002 0.698477 0.252050 O\n0.895525 0.301523 0.553572 O\n0.053572 0.801523 0.395525 O\n0.747950 0.841952 0.946428 O\n0.446428 0.341952 0.247950 O\n0.104475 0.405998 0.158048 O\n0.247950 0.446428 0.341952 O\n0.395525 0.053572 0.801523 O\n0.252050 0.094002 0.698477 O\n0.540024 0.735750 0.342156 O\n0.959976 0.802132 0.695726 O\n0.106406 0.764250 0.804274 O\n0.735750 0.342156 0.540024 O\n0.040024 0.842156 0.235750 O\n0.393594 0.697868 0.157844 O\n0.802132 0.695726 0.959976 O\n0.459976 0.195726 0.302132 O\n0.764250 0.804274 0.106406 O\n0.606406 0.304274 0.264250 O\n0.697868 0.157844 0.393594 O\n0.893594 0.657844 0.197868 O\n0.342156 0.540024 0.735750 O\n0.235750 0.040024 0.842156 O\n0.804274 0.106406 0.764250 O\n0.264250 0.606406 0.304274 O\n0.157844 0.393594 0.697868 O\n0.197868 0.893594 0.657844 O\n0.695726 0.959976 0.802132 O\n0.302132 0.459976 0.195726 O\n0.842156 0.235750 0.040024 O\n0.195726 0.302132 0.459976 O\n0.657844 0.197868 0.893594 O\n0.304274 0.264250 0.606406 O\n",
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"elements": [
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],
"chemical_system": "Cl-Na-O-S",
"density": 2.4626620250784947,
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"formula_full": "Na44 S20 Cl6 O80",
"formula_reduced": "Na22S10Cl3O40",
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"energy": -869.59546893,
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"updated_at": "2021-11-28T01:37:09.361000Z",
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},
{
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"created_at": "2022-09-04T14:42:21.234821Z",
"structure_string": "Mg149 Ta1\n1.0\n13.805196 -7.970437 -0.000000\n0.000000 15.940875 0.000000\n-0.000000 -0.000000 15.623785\nMg Ta\n149 1\ndirect\n0.805528 -0.000047 -0.000000 Mg\n0.194425 -0.000047 -0.000000 Mg\n0.397974 0.000365 -0.000000 Mg\n0.602392 0.000366 -0.000000 Mg\n0.000047 0.194472 -0.000000 Mg\n0.194425 0.194472 -0.000000 Mg\n0.599764 0.199528 -0.000000 Mg\n0.799952 0.200048 -0.000000 Mg\n0.400095 0.200048 -0.000000 Mg\n0.999635 0.397608 -0.000000 Mg\n0.397974 0.397609 -0.000000 Mg\n0.199653 0.399307 -0.000000 Mg\n0.599764 0.400235 -0.000000 Mg\n0.800472 0.400235 -0.000000 Mg\n0.400112 0.599887 -0.000000 Mg\n0.199775 0.599888 -0.000000 Mg\n0.799952 0.599905 -0.000000 Mg\n0.602392 0.602026 -0.000000 Mg\n0.999635 0.602026 -0.000000 Mg\n0.400112 0.800224 -0.000000 Mg\n0.600693 0.800347 -0.000000 Mg\n0.199653 0.800347 -0.000000 Mg\n0.805528 0.805575 -0.000000 Mg\n0.000047 0.805575 -0.000000 Mg\n0.064937 0.129875 0.160791 Mg\n0.064937 0.935063 0.160791 Mg\n0.870126 0.935063 0.160791 Mg\n0.267284 0.133643 0.165731 Mg\n0.866357 0.133643 0.165731 Mg\n0.866357 0.732715 0.165731 Mg\n0.066720 0.533360 0.166291 Mg\n0.466640 0.533360 0.166291 Mg\n0.466640 0.933280 0.166291 Mg\n0.067169 0.333198 0.166276 Mg\n0.266031 0.333199 0.166276 Mg\n0.067169 0.733970 0.166276 Mg\n0.666802 0.733970 0.166276 Mg\n0.666802 0.932832 0.166276 Mg\n0.266031 0.932832 0.166276 Mg\n0.666667 0.333333 0.166139 Mg\n0.666865 0.133370 0.166648 Mg\n0.466505 0.133370 0.166648 Mg\n0.466505 0.333135 0.166648 Mg\n0.866630 0.333136 0.166648 Mg\n0.866630 0.533495 0.166648 Mg\n0.666865 0.533495 0.166648 Mg\n0.266789 0.533579 0.166537 Mg\n0.466421 0.733211 0.166537 Mg\n0.266789 0.733211 0.166537 Mg\n0.000308 0.199469 0.331489 Mg\n0.199161 0.199470 0.331489 Mg\n0.000308 0.800839 0.331489 Mg\n0.800531 0.800839 0.331489 Mg\n0.800531 0.999691 0.331489 Mg\n0.199161 0.999691 0.331489 Mg\n0.399597 0.999919 0.332865 Mg\n0.600322 0.999919 0.332865 Mg\n0.000081 0.399678 0.332865 Mg\n0.399597 0.399678 0.332865 Mg\n0.000081 0.600403 0.332865 Mg\n0.600322 0.600403 0.332865 Mg\n0.599839 0.199680 0.333010 Mg\n0.800320 0.400161 0.333010 Mg\n0.599839 0.400161 0.333010 Mg\n-0.000000 0.000000 0.333858 Mg\n0.399867 0.199933 0.333446 Mg\n0.800067 0.199933 0.333446 Mg\n0.800067 0.600133 0.333446 Mg\n0.200132 0.400263 0.333575 Mg\n0.599737 0.799868 0.333575 Mg\n0.200132 0.799868 0.333575 Mg\n0.199870 0.599935 0.333231 Mg\n0.400066 0.599935 0.333231 Mg\n0.400066 0.800130 0.333231 Mg\n0.266120 0.133061 0.500000 Mg\n0.866939 0.133061 0.500000 Mg\n0.066628 0.133256 0.500000 Mg\n0.667091 0.133887 0.500000 Mg\n0.466796 0.133888 0.500000 Mg\n0.266407 0.332672 0.500000 Mg\n0.066263 0.332672 0.500000 Mg\n0.866112 0.332908 0.500000 Mg\n0.466796 0.332909 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266358 0.532715 0.500000 Mg\n0.467369 0.532631 0.500000 Mg\n0.065263 0.532631 0.500000 Mg\n0.667091 0.533204 0.500000 Mg\n0.866112 0.533204 0.500000 Mg\n0.066263 0.733592 0.500000 Mg\n0.667329 0.733593 0.500000 Mg\n0.266358 0.733641 0.500000 Mg\n0.467285 0.733642 0.500000 Mg\n0.866939 0.733879 0.500000 Mg\n0.866744 0.933372 0.500000 Mg\n0.066628 0.933372 0.500000 Mg\n0.266407 0.933737 0.500000 Mg\n0.667329 0.933737 0.500000 Mg\n0.467369 0.934737 0.500000 Mg\n0.199870 0.599935 0.666769 Mg\n0.400066 0.599935 0.666769 Mg\n0.400066 0.800130 0.666769 Mg\n0.200132 0.400263 0.666425 Mg\n0.599737 0.799868 0.666425 Mg\n0.200132 0.799868 0.666425 Mg\n0.399867 0.199933 0.666554 Mg\n0.800067 0.199933 0.666554 Mg\n0.800067 0.600133 0.666554 Mg\n-0.000000 0.000000 0.666142 Mg\n0.599839 0.199680 0.666991 Mg\n0.800320 0.400161 0.666991 Mg\n0.599839 0.400161 0.666991 Mg\n0.399597 0.999919 0.667134 Mg\n0.600322 0.999919 0.667134 Mg\n0.000081 0.399678 0.667134 Mg\n0.399597 0.399678 0.667134 Mg\n0.000081 0.600403 0.667134 Mg\n0.600322 0.600403 0.667134 Mg\n0.000308 0.199469 0.668511 Mg\n0.199161 0.199470 0.668511 Mg\n0.000308 0.800839 0.668511 Mg\n0.800531 0.800839 0.668511 Mg\n0.800531 0.999691 0.668511 Mg\n0.199161 0.999691 0.668511 Mg\n0.266789 0.533579 0.833463 Mg\n0.466421 0.733211 0.833463 Mg\n0.266789 0.733211 0.833463 Mg\n0.666865 0.133370 0.833352 Mg\n0.466505 0.133370 0.833352 Mg\n0.466505 0.333135 0.833352 Mg\n0.866630 0.333136 0.833352 Mg\n0.866630 0.533495 0.833352 Mg\n0.666865 0.533495 0.833352 Mg\n0.666667 0.333333 0.833862 Mg\n0.067169 0.333198 0.833724 Mg\n0.266031 0.333199 0.833724 Mg\n0.067169 0.733970 0.833724 Mg\n0.666802 0.733970 0.833724 Mg\n0.666802 0.932832 0.833724 Mg\n0.266031 0.932832 0.833724 Mg\n0.066720 0.533360 0.833709 Mg\n0.466640 0.533360 0.833709 Mg\n0.466640 0.933280 0.833709 Mg\n0.267284 0.133643 0.834269 Mg\n0.866357 0.133643 0.834269 Mg\n0.866357 0.732715 0.834269 Mg\n0.064937 0.129875 0.839209 Mg\n0.064937 0.935063 0.839209 Mg\n0.870126 0.935063 0.839209 Mg\n-0.000000 0.000000 -0.000000 Ta\n",
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"nelements": 2,
"elements": [
"Mg",
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],
"chemical_system": "Mg-Ta",
"density": 1.8363907576627543,
"density_atomic": 0.04362648989402922,
"volume": 3438.277990375962,
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"formula_full": "Mg149 Ta1",
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"updated_at": "2021-11-28T01:35:42.172000Z",
"spacegroup": 187
},
{
"id": "mp-1222256",
"created_at": "2022-09-04T14:42:12.139567Z",
"structure_string": "Rb30 Mo18 O18 F84\n1.0\n0.000019 0.000007 -8.314811\n-10.404470 -18.021223 0.000039\n-10.404431 18.021200 0.000008\nRb Mo O F\n30 18 18 84\ndirect\n0.999998 0.999998 0.657008 Rb\n0.000007 0.342994 0.342996 Rb\n0.999997 0.657004 0.999995 Rb\n0.000002 0.000002 0.342992 Rb\n0.999993 0.657006 0.657004 Rb\n0.000003 0.342996 0.000005 Rb\n0.499995 0.000003 0.675036 Rb\n0.500004 0.324969 0.324971 Rb\n0.499991 0.675026 0.999991 Rb\n0.500005 0.999997 0.324964 Rb\n0.499996 0.675031 0.675029 Rb\n0.500009 0.324974 0.000009 Rb\n0.736291 0.092170 0.907829 Rb\n0.736289 0.092175 0.184351 Rb\n0.736291 0.815649 0.907829 Rb\n0.263709 0.907830 0.092171 Rb\n0.263711 0.907825 0.815649 Rb\n0.263709 0.184351 0.092171 Rb\n0.794953 0.741929 0.483879 Rb\n0.794977 0.516122 0.258061 Rb\n0.794952 0.741933 0.258050 Rb\n0.205047 0.258071 0.516121 Rb\n0.205023 0.483878 0.741939 Rb\n0.205048 0.258067 0.741950 Rb\n0.250138 0.852173 0.426086 Rb\n0.250123 0.573916 0.426075 Rb\n0.250105 0.573920 0.147843 Rb\n0.749862 0.147827 0.573914 Rb\n0.749877 0.426084 0.573925 Rb\n0.749895 0.426080 0.852157 Rb\n0.789606 0.536768 0.463227 Mo\n0.789615 0.536769 0.073541 Mo\n0.789619 0.926453 0.463227 Mo\n0.210394 0.463232 0.536773 Mo\n0.210385 0.463231 0.926459 Mo\n0.210381 0.073547 0.536773 Mo\n0.748672 0.861637 0.723263 Mo\n0.748667 0.276735 0.138376 Mo\n0.748675 0.861625 0.138363 Mo\n0.251328 0.138363 0.276737 Mo\n0.251333 0.723265 0.861624 Mo\n0.251325 0.138375 0.861637 Mo\n0.307802 0.795727 0.591460 Mo\n0.307805 0.408537 0.204271 Mo\n0.307803 0.795728 0.204268 Mo\n0.692198 0.204273 0.408540 Mo\n0.692195 0.591463 0.795729 Mo\n0.692197 0.204272 0.795732 Mo\n0.149862 0.764924 0.529840 O\n0.149857 0.470155 0.235081 O\n0.149860 0.764921 0.235078 O\n0.850138 0.235076 0.470160 O\n0.850143 0.529845 0.764919 O\n0.850140 0.235079 0.764922 O\n0.934525 0.882458 0.764883 O\n0.934526 0.235109 0.117569 O\n0.934529 0.882427 0.117545 O\n0.065475 0.117542 0.235117 O\n0.065474 0.764891 0.882431 O\n0.065471 0.117573 0.882455 O\n0.631961 0.567410 0.432587 O\n0.631954 0.567414 0.134826 O\n0.631960 0.865170 0.432584 O\n0.368039 0.432590 0.567413 O\n0.368046 0.432586 0.865174 O\n0.368040 0.134830 0.567416 O\n0.231350 0.763742 0.662407 F\n0.231363 0.337585 0.101337 F\n0.231361 0.898661 0.236248 F\n0.231369 0.763747 0.101334 F\n0.231373 0.898661 0.662414 F\n0.231366 0.337585 0.236253 F\n0.768650 0.236258 0.337593 F\n0.768637 0.662415 0.898663 F\n0.768639 0.101339 0.763752 F\n0.768631 0.236253 0.898666 F\n0.768627 0.101339 0.337586 F\n0.768634 0.662415 0.763747 F\n0.929179 0.495724 0.373479 F\n0.929172 0.626522 0.122249 F\n0.929177 0.877742 0.504266 F\n0.929181 0.495731 0.122251 F\n0.929181 0.877745 0.373478 F\n0.929176 0.626518 0.504268 F\n0.070821 0.504276 0.626521 F\n0.070828 0.373478 0.877751 F\n0.070823 0.122258 0.495734 F\n0.070819 0.504269 0.877749 F\n0.070819 0.122255 0.626522 F\n0.070824 0.373482 0.495732 F\n0.507165 0.835286 0.670592 F\n0.507167 0.329405 0.164701 F\n0.507173 0.835301 0.164712 F\n0.492835 0.164714 0.329408 F\n0.492833 0.670595 0.835299 F\n0.492827 0.164699 0.835288 F\n0.719280 0.434108 0.434120 F\n0.719279 0.565877 -0.000009 F\n0.719282 0.000003 0.565888 F\n0.719283 0.434109 -0.000008 F\n0.719285 0.000004 0.434118 F\n0.719277 0.565880 0.565889 F\n0.280720 0.565892 0.565880 F\n0.280721 0.434123 0.000009 F\n0.280718 -0.000003 0.434112 F\n0.280717 0.565891 0.000008 F\n0.280715 -0.000004 0.565882 F\n0.280723 0.434120 0.434111 F\n0.783414 0.756016 0.646896 F\n0.783422 0.353100 0.109125 F\n0.783422 0.890880 0.243983 F\n0.783386 0.756002 0.109106 F\n0.783381 0.890891 0.646896 F\n0.783383 0.353095 0.244001 F\n0.216586 0.243984 0.353104 F\n0.216578 0.646900 0.890875 F\n0.216578 0.109120 0.756017 F\n0.216614 0.243998 0.890894 F\n0.216619 0.109109 0.353104 F\n0.216617 0.646905 0.755999 F\n0.000000 0.500000 0.500000 F\n0.000000 0.500000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.000000 0.000000 0.000000 F\n0.439747 0.703899 0.541716 F\n0.439748 0.458281 0.162187 F\n0.439749 0.837816 0.296097 F\n0.439752 0.703901 0.162181 F\n0.439758 0.837812 0.541721 F\n0.439750 0.458280 0.296099 F\n0.560253 0.296101 0.458284 F\n0.560252 0.541719 0.837813 F\n0.560251 0.162184 0.703903 F\n0.560248 0.296099 0.837819 F\n0.560242 0.162188 0.458279 F\n0.560250 0.541720 0.703901 F\n0.641606 0.826592 0.785389 F\n0.641598 0.214613 0.041205 F\n0.641609 0.958797 0.173414 F\n0.641559 0.826584 0.041203 F\n0.641555 0.958798 0.785381 F\n0.641558 0.214613 0.173416 F\n0.358394 0.173408 0.214611 F\n0.358402 0.785387 0.958795 F\n0.358391 0.041203 0.826586 F\n0.358441 0.173416 0.958797 F\n0.358445 0.041202 0.214619 F\n0.358442 0.785387 0.826584 F\n0.875352 0.666620 0.333307 F\n0.124648 0.333380 0.666693 F\n",
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"elements": [
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"Mo",
"O",
"F"
],
"chemical_system": "F-Mo-O-Rb",
"density": 3.2884187907831555,
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"formula_full": "Rb30 Mo18 O18 F84",
"formula_reduced": "Rb5Mo3O3F14",
"formula_anonymous": "A3B3C5D14",
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"updated_at": "2021-11-28T01:35:37.139000Z",
"spacegroup": 164
},
{
"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",
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"total_magnetization": 0.0095231,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.671000Z",
"spacegroup": 187
},
{
"id": "mp-1208709",
"created_at": "2022-09-04T14:44:27.532807Z",
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"elements": [
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"B",
"O"
],
"chemical_system": "B-O-Tb",
"density": 6.05553619944877,
"density_atomic": 0.10829953648679029,
"volume": 1385.047479111751,
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"formula_full": "Tb20 B40 O90",
"formula_reduced": "Tb2B4O9",
"formula_anonymous": "A2B4C9",
"energy": -1296.67780317,
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"updated_at": "2021-11-28T01:36:45.518000Z",
"spacegroup": 15
}
]
}