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{
"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,
"nelements": 3,
"elements": [
"Gd",
"B",
"O"
],
"chemical_system": "B-Gd-O",
"density": 5.93003192014094,
"density_atomic": 0.10676322375851571,
"volume": 1404.978181806126,
"volume_molar": 5.640650917043575,
"formula_full": "Gd20 B40 O90",
"formula_reduced": "Gd2B4O9",
"formula_anonymous": "A2B4C9",
"energy": -1481.16276771,
"energy_per_atom": -9.8744184514,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1419.33276771,
"band_gap": 2.3766,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 140.0003333,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.213000Z",
"spacegroup": 15
},
{
"id": "mp-1186599",
"created_at": "2022-09-04T14:45:24.663733Z",
"structure_string": "Nd1 Mg149\n1.0\n13.889846 -8.019310 0.000000\n-0.000000 16.038619 -0.000000\n0.000000 0.000000 15.667613\nNd Mg\n1 149\ndirect\n-0.000000 -0.000000 -0.000000 Nd\n0.600149 0.200299 -0.000000 Mg\n0.401564 0.200782 -0.000000 Mg\n0.799219 0.200782 -0.000000 Mg\n0.003398 0.206686 -0.000000 Mg\n0.203288 0.206686 -0.000000 Mg\n0.600149 0.399850 -0.000000 Mg\n0.799701 0.399850 -0.000000 Mg\n0.400383 0.400582 -0.000000 Mg\n0.000200 0.400582 -0.000000 Mg\n0.201860 0.403719 -0.000000 Mg\n0.799219 0.598435 -0.000000 Mg\n0.000200 0.599617 -0.000000 Mg\n0.599418 0.599617 -0.000000 Mg\n0.399648 0.600353 -0.000000 Mg\n0.200705 0.600353 -0.000000 Mg\n0.003398 0.796712 -0.000000 Mg\n0.793314 0.796712 -0.000000 Mg\n0.201860 0.798141 -0.000000 Mg\n0.596281 0.798141 -0.000000 Mg\n0.399648 0.799295 -0.000000 Mg\n0.793314 0.996602 -0.000000 Mg\n0.203288 0.996602 -0.000000 Mg\n0.599418 0.999800 -0.000000 Mg\n0.400383 0.999801 -0.000000 Mg\n0.263314 0.131657 0.164341 Mg\n0.868344 0.131657 0.164341 Mg\n0.868344 0.736686 0.164341 Mg\n0.666667 0.333333 0.166023 Mg\n0.465509 0.132983 0.166507 Mg\n0.667474 0.132983 0.166507 Mg\n0.867017 0.332526 0.166507 Mg\n0.465509 0.332526 0.166507 Mg\n0.667474 0.534491 0.166507 Mg\n0.867017 0.534491 0.166507 Mg\n0.466610 0.533390 0.167379 Mg\n0.066781 0.533391 0.167379 Mg\n0.466610 0.933219 0.167379 Mg\n0.267205 0.534409 0.167357 Mg\n0.267205 0.732795 0.167357 Mg\n0.465591 0.732795 0.167357 Mg\n0.068208 0.336062 0.167884 Mg\n0.267855 0.336062 0.167884 Mg\n0.068208 0.732145 0.167884 Mg\n0.663938 0.732145 0.167884 Mg\n0.663938 0.931793 0.167884 Mg\n0.267855 0.931793 0.167884 Mg\n0.068545 0.137091 0.171027 Mg\n0.068545 0.931454 0.171027 Mg\n0.862910 0.931455 0.171027 Mg\n0.800184 0.199816 0.332719 Mg\n0.399630 0.199816 0.332719 Mg\n0.800184 0.600370 0.332719 Mg\n0.599977 0.199953 0.332713 Mg\n0.800047 0.400024 0.332713 Mg\n0.599977 0.400024 0.332713 Mg\n0.200866 0.000103 0.333741 Mg\n0.799237 0.000103 0.333741 Mg\n0.999897 0.200762 0.333741 Mg\n0.200866 0.200763 0.333741 Mg\n0.799237 0.799134 0.333741 Mg\n0.999897 0.799134 0.333741 Mg\n0.599647 0.000169 0.333803 Mg\n0.400522 0.000169 0.333803 Mg\n0.400522 0.400353 0.333803 Mg\n0.999831 0.400353 0.333803 Mg\n0.999831 0.599478 0.333803 Mg\n0.599647 0.599478 0.333803 Mg\n0.400072 0.599928 0.333664 Mg\n0.199857 0.599929 0.333664 Mg\n0.400072 0.800143 0.333664 Mg\n0.200201 0.400401 0.334195 Mg\n0.200201 0.799799 0.334195 Mg\n0.599599 0.799800 0.334195 Mg\n-0.000000 -0.000000 0.334701 Mg\n0.866362 0.133637 0.500000 Mg\n0.267275 0.133638 0.500000 Mg\n0.066792 0.133584 0.500000 Mg\n0.467048 0.134256 0.500000 Mg\n0.667208 0.134257 0.500000 Mg\n0.865743 0.332792 0.500000 Mg\n0.467048 0.332792 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266752 0.333680 0.500000 Mg\n0.066929 0.333681 0.500000 Mg\n0.865743 0.532952 0.500000 Mg\n0.667208 0.532953 0.500000 Mg\n0.467005 0.532995 0.500000 Mg\n0.065990 0.532995 0.500000 Mg\n0.266796 0.533592 0.500000 Mg\n0.866362 0.732725 0.500000 Mg\n0.666319 0.733248 0.500000 Mg\n0.066929 0.733248 0.500000 Mg\n0.266796 0.733204 0.500000 Mg\n0.466408 0.733204 0.500000 Mg\n0.066792 0.933208 0.500000 Mg\n0.866417 0.933208 0.500000 Mg\n0.666319 0.933071 0.500000 Mg\n0.266752 0.933071 0.500000 Mg\n0.467005 0.934010 0.500000 Mg\n-0.000000 -0.000000 0.665299 Mg\n0.200201 0.400401 0.665805 Mg\n0.200201 0.799799 0.665805 Mg\n0.599599 0.799800 0.665805 Mg\n0.400072 0.599928 0.666336 Mg\n0.199857 0.599929 0.666336 Mg\n0.400072 0.800143 0.666336 Mg\n0.599647 0.000169 0.666197 Mg\n0.400522 0.000169 0.666197 Mg\n0.400522 0.400353 0.666197 Mg\n0.999831 0.400353 0.666197 Mg\n0.999831 0.599478 0.666197 Mg\n0.599647 0.599478 0.666197 Mg\n0.200866 0.000103 0.666259 Mg\n0.799237 0.000103 0.666259 Mg\n0.999897 0.200762 0.666259 Mg\n0.200866 0.200763 0.666259 Mg\n0.799237 0.799134 0.666259 Mg\n0.999897 0.799134 0.666259 Mg\n0.599977 0.199953 0.667287 Mg\n0.800047 0.400024 0.667287 Mg\n0.599977 0.400024 0.667287 Mg\n0.800184 0.199816 0.667281 Mg\n0.399630 0.199816 0.667281 Mg\n0.800184 0.600370 0.667281 Mg\n0.068545 0.137091 0.828972 Mg\n0.068545 0.931454 0.828972 Mg\n0.862910 0.931455 0.828972 Mg\n0.068208 0.336062 0.832116 Mg\n0.267855 0.336062 0.832116 Mg\n0.068208 0.732145 0.832116 Mg\n0.663938 0.732145 0.832116 Mg\n0.663938 0.931793 0.832116 Mg\n0.267855 0.931793 0.832116 Mg\n0.267205 0.534409 0.832643 Mg\n0.267205 0.732795 0.832643 Mg\n0.465591 0.732795 0.832643 Mg\n0.466610 0.533390 0.832621 Mg\n0.066781 0.533391 0.832621 Mg\n0.466610 0.933219 0.832621 Mg\n0.465509 0.132983 0.833493 Mg\n0.667474 0.132983 0.833493 Mg\n0.867017 0.332526 0.833493 Mg\n0.465509 0.332526 0.833493 Mg\n0.667474 0.534491 0.833493 Mg\n0.867017 0.534491 0.833493 Mg\n0.666667 0.333333 0.833977 Mg\n0.263314 0.131657 0.835659 Mg\n0.868344 0.131657 0.835659 Mg\n0.868344 0.736686 0.835659 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Nd",
"Mg"
],
"chemical_system": "Mg-Nd",
"density": 1.7915382273867435,
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"volume": 3490.3360031613147,
"volume_molar": 14.012863140488829,
"formula_full": "Nd1 Mg149",
"formula_reduced": "NdMg149",
"formula_anonymous": "AB149",
"energy": -246.84740014,
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"energy_uncorrected": -246.84740014,
"band_gap": 0.1920999999999999,
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"updated_at": "2021-11-28T01:36:55.483000Z",
"spacegroup": 187
},
{
"id": "mp-1184231",
"created_at": "2022-09-04T14:40:04.147386Z",
"structure_string": "Ac1 Mg149\n1.0\n13.896770 -8.023307 -0.000000\n-0.000000 16.046615 0.000000\n-0.000000 -0.000000 15.668224\nAc Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Ac\n0.600290 0.200581 0.000000 Mg\n0.402247 0.201124 0.000000 Mg\n0.798876 0.201124 0.000000 Mg\n0.207400 0.211611 0.000000 Mg\n0.004211 0.211612 0.000000 Mg\n0.600290 0.399710 0.000000 Mg\n0.799419 0.399710 0.000000 Mg\n0.401636 0.402042 0.000000 Mg\n0.000405 0.402042 0.000000 Mg\n0.202482 0.404963 0.000000 Mg\n0.798876 0.597752 0.000000 Mg\n0.597958 0.598363 0.000000 Mg\n0.000405 0.598363 0.000000 Mg\n0.399440 0.600560 0.000000 Mg\n0.201119 0.600560 0.000000 Mg\n0.004211 0.792600 0.000000 Mg\n0.788388 0.792601 0.000000 Mg\n0.595037 0.797518 0.000000 Mg\n0.202482 0.797519 0.000000 Mg\n0.399440 0.798881 0.000000 Mg\n0.788388 0.995789 0.000000 Mg\n0.207400 0.995789 0.000000 Mg\n0.401636 0.999594 0.000000 Mg\n0.597958 0.999595 0.000000 Mg\n0.868990 0.131009 0.163957 Mg\n0.262020 0.131010 0.163957 Mg\n0.868990 0.737981 0.163957 Mg\n0.666667 0.333333 0.166043 Mg\n0.667571 0.132883 0.166455 Mg\n0.465311 0.132883 0.166455 Mg\n0.867117 0.332429 0.166455 Mg\n0.465311 0.332429 0.166455 Mg\n0.667571 0.534689 0.166455 Mg\n0.867117 0.534689 0.166455 Mg\n0.267299 0.534599 0.167471 Mg\n0.465400 0.732700 0.167471 Mg\n0.267299 0.732700 0.167471 Mg\n0.066870 0.533435 0.167700 Mg\n0.466565 0.533435 0.167700 Mg\n0.466565 0.933130 0.167700 Mg\n0.268688 0.337026 0.168264 Mg\n0.068339 0.337027 0.168264 Mg\n0.662973 0.731312 0.168264 Mg\n0.068339 0.731312 0.168264 Mg\n0.268688 0.931661 0.168264 Mg\n0.662973 0.931661 0.168264 Mg\n0.070210 0.140419 0.174783 Mg\n0.859581 0.929790 0.174783 Mg\n0.070210 0.929790 0.174783 Mg\n0.399720 0.199860 0.332542 Mg\n0.800140 0.199860 0.332542 Mg\n0.800140 0.600280 0.332542 Mg\n0.600036 0.200071 0.332773 Mg\n0.799928 0.399964 0.332773 Mg\n0.600036 0.399964 0.332773 Mg\n0.199927 0.599963 0.333777 Mg\n0.400036 0.599963 0.333777 Mg\n0.400036 0.800073 0.333777 Mg\n0.400728 0.000231 0.333927 Mg\n0.599503 0.000231 0.333927 Mg\n0.999769 0.400497 0.333927 Mg\n0.400728 0.400497 0.333927 Mg\n0.599503 0.599272 0.333927 Mg\n0.999769 0.599272 0.333927 Mg\n0.200162 0.400323 0.334208 Mg\n0.599677 0.799838 0.334208 Mg\n0.200162 0.799838 0.334208 Mg\n0.000000 0.000000 0.334788 Mg\n0.201603 0.000461 0.334808 Mg\n0.798857 0.000461 0.334808 Mg\n0.999539 0.201143 0.334808 Mg\n0.201603 0.201144 0.334808 Mg\n0.798857 0.798397 0.334808 Mg\n0.999539 0.798397 0.334808 Mg\n0.066779 0.133558 0.500000 Mg\n0.267455 0.133727 0.500000 Mg\n0.866273 0.133728 0.500000 Mg\n0.667230 0.134316 0.500000 Mg\n0.467085 0.134316 0.500000 Mg\n0.467085 0.332770 0.500000 Mg\n0.865684 0.332770 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.067098 0.334001 0.500000 Mg\n0.266904 0.334002 0.500000 Mg\n0.865684 0.532915 0.500000 Mg\n0.667230 0.532915 0.500000 Mg\n0.066216 0.533108 0.500000 Mg\n0.466891 0.533108 0.500000 Mg\n0.266845 0.533690 0.500000 Mg\n0.866273 0.732545 0.500000 Mg\n0.067098 0.733096 0.500000 Mg\n0.665999 0.733096 0.500000 Mg\n0.466310 0.733155 0.500000 Mg\n0.266845 0.733155 0.500000 Mg\n0.266904 0.932902 0.500000 Mg\n0.665999 0.932902 0.500000 Mg\n0.866442 0.933221 0.500000 Mg\n0.066779 0.933221 0.500000 Mg\n0.466891 0.933784 0.500000 Mg\n0.201603 0.000461 0.665192 Mg\n0.798857 0.000461 0.665192 Mg\n0.999539 0.201143 0.665192 Mg\n0.201603 0.201144 0.665192 Mg\n0.798857 0.798397 0.665192 Mg\n0.999539 0.798397 0.665192 Mg\n0.000000 0.000000 0.665212 Mg\n0.200162 0.400323 0.665792 Mg\n0.599677 0.799838 0.665792 Mg\n0.200162 0.799838 0.665792 Mg\n0.400728 0.000231 0.666073 Mg\n0.599503 0.000231 0.666073 Mg\n0.999769 0.400497 0.666073 Mg\n0.400728 0.400497 0.666073 Mg\n0.599503 0.599272 0.666073 Mg\n0.999769 0.599272 0.666073 Mg\n0.199927 0.599963 0.666223 Mg\n0.400036 0.599963 0.666223 Mg\n0.400036 0.800073 0.666223 Mg\n0.600036 0.200071 0.667226 Mg\n0.799928 0.399964 0.667226 Mg\n0.600036 0.399964 0.667226 Mg\n0.399720 0.199860 0.667458 Mg\n0.800140 0.199860 0.667458 Mg\n0.800140 0.600280 0.667458 Mg\n0.070210 0.140419 0.825217 Mg\n0.859581 0.929790 0.825217 Mg\n0.070210 0.929790 0.825217 Mg\n0.268688 0.337026 0.831736 Mg\n0.068339 0.337027 0.831736 Mg\n0.662973 0.731312 0.831736 Mg\n0.068339 0.731312 0.831736 Mg\n0.268688 0.931661 0.831736 Mg\n0.662973 0.931661 0.831736 Mg\n0.066870 0.533435 0.832300 Mg\n0.466565 0.533435 0.832300 Mg\n0.466565 0.933130 0.832300 Mg\n0.267299 0.534599 0.832529 Mg\n0.465400 0.732700 0.832529 Mg\n0.267299 0.732700 0.832529 Mg\n0.667571 0.132883 0.833544 Mg\n0.465311 0.132883 0.833544 Mg\n0.867117 0.332429 0.833544 Mg\n0.465311 0.332429 0.833544 Mg\n0.667571 0.534689 0.833544 Mg\n0.867117 0.534689 0.833544 Mg\n0.666667 0.333333 0.833957 Mg\n0.868990 0.131009 0.836044 Mg\n0.262020 0.131010 0.836044 Mg\n0.868990 0.737981 0.836044 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Ac",
"Mg"
],
"chemical_system": "Ac-Mg",
"density": 1.8290151687887972,
"density_atomic": 0.042931314345512415,
"volume": 3493.9531269132785,
"volume_molar": 14.027385026075939,
"formula_full": "Ac1 Mg149",
"formula_reduced": "AcMg149",
"formula_anonymous": "AB149",
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"band_gap": 0.2185000000000001,
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"updated_at": "2021-11-28T01:34:46.827000Z",
"spacegroup": 187
},
{
"id": "mp-1210853",
"created_at": "2022-09-04T14:40:10.968684Z",
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"nsites": 150,
"nelements": 4,
"elements": [
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"C",
"S",
"F"
],
"chemical_system": "C-F-Pb-S",
"density": 2.777270749843143,
"density_atomic": 0.06906154287335282,
"volume": 2171.975802438625,
"volume_molar": 8.719962673066236,
"formula_full": "Pb6 C72 S12 F60",
"formula_reduced": "PbC12(SF5)2",
"formula_anonymous": "AB2C10D12",
"energy": -983.58722128,
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"updated_at": "2021-11-28T01:34:50.950000Z",
"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:43:47.474388Z",
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"updated_at": "2021-11-28T01:36:18.398000Z",
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{
"id": "mp-1225077",
"created_at": "2022-09-04T14:47:06.915217Z",
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"formula_full": "K22 Li8 Ta30 O90",
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{
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"created_at": "2022-09-04T14:47:15.356986Z",
"structure_string": "Sm1 Mg149\n1.0\n13.865966 -8.005524 0.000000\n-0.000000 16.011047 -0.000000\n-0.000000 0.000000 15.643950\nSm Mg\n1 149\ndirect\n-0.000000 -0.000000 -0.000000 Sm\n0.600087 0.200176 -0.000000 Mg\n0.401436 0.200717 -0.000000 Mg\n0.799283 0.200718 -0.000000 Mg\n0.003199 0.205871 -0.000000 Mg\n0.202672 0.205872 -0.000000 Mg\n0.600087 0.399912 -0.000000 Mg\n0.799824 0.399913 -0.000000 Mg\n0.000187 0.400404 -0.000000 Mg\n0.400217 0.400404 -0.000000 Mg\n0.201723 0.403447 -0.000000 Mg\n0.799283 0.598564 -0.000000 Mg\n0.000187 0.599783 -0.000000 Mg\n0.599597 0.599784 -0.000000 Mg\n0.399695 0.600305 -0.000000 Mg\n0.200610 0.600305 -0.000000 Mg\n0.003199 0.797327 -0.000000 Mg\n0.794128 0.797327 -0.000000 Mg\n0.201723 0.798277 -0.000000 Mg\n0.596553 0.798277 -0.000000 Mg\n0.399695 0.799390 -0.000000 Mg\n0.794128 0.996801 -0.000000 Mg\n0.202672 0.996801 -0.000000 Mg\n0.400217 0.999813 -0.000000 Mg\n0.599597 0.999813 -0.000000 Mg\n0.868237 0.131763 0.164450 Mg\n0.263525 0.131763 0.164450 Mg\n0.868237 0.736475 0.164450 Mg\n0.666666 0.333333 0.166051 Mg\n0.667429 0.132970 0.166502 Mg\n0.465542 0.132970 0.166502 Mg\n0.867030 0.332571 0.166502 Mg\n0.465542 0.332572 0.166502 Mg\n0.867030 0.534459 0.166502 Mg\n0.667429 0.534459 0.166502 Mg\n0.466628 0.533372 0.167304 Mg\n0.066743 0.533372 0.167304 Mg\n0.466628 0.933257 0.167304 Mg\n0.267169 0.534339 0.167346 Mg\n0.267169 0.732831 0.167346 Mg\n0.465660 0.732831 0.167346 Mg\n0.267744 0.335859 0.167776 Mg\n0.068114 0.335859 0.167776 Mg\n0.664141 0.732256 0.167776 Mg\n0.068114 0.732256 0.167776 Mg\n0.664141 0.931885 0.167776 Mg\n0.267744 0.931885 0.167776 Mg\n0.068257 0.136514 0.170361 Mg\n0.863486 0.931744 0.170361 Mg\n0.068257 0.931744 0.170361 Mg\n0.399642 0.199821 0.332760 Mg\n0.800179 0.199822 0.332760 Mg\n0.800179 0.600357 0.332760 Mg\n0.599979 0.199959 0.332738 Mg\n0.599979 0.400021 0.332738 Mg\n0.800042 0.400021 0.332738 Mg\n0.799355 0.000071 0.333593 Mg\n0.200716 0.000071 0.333593 Mg\n0.200716 0.200645 0.333593 Mg\n0.999929 0.200645 0.333593 Mg\n0.999929 0.799284 0.333593 Mg\n0.799355 0.799284 0.333593 Mg\n0.599700 0.000174 0.333754 Mg\n0.400474 0.000174 0.333754 Mg\n0.999826 0.400300 0.333754 Mg\n0.400474 0.400300 0.333754 Mg\n0.599700 0.599526 0.333754 Mg\n0.999826 0.599526 0.333754 Mg\n0.400074 0.599926 0.333694 Mg\n0.199851 0.599926 0.333694 Mg\n0.400074 0.800149 0.333694 Mg\n0.200205 0.400410 0.334159 Mg\n0.200205 0.799796 0.334159 Mg\n0.599590 0.799796 0.334159 Mg\n-0.000000 -0.000000 0.334674 Mg\n0.866420 0.133579 0.500000 Mg\n0.267159 0.133580 0.500000 Mg\n0.066788 0.133578 0.500000 Mg\n0.467044 0.134223 0.500000 Mg\n0.667179 0.134223 0.500000 Mg\n0.865778 0.332822 0.500000 Mg\n0.467044 0.332822 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266737 0.333590 0.500000 Mg\n0.066853 0.333590 0.500000 Mg\n0.865778 0.532956 0.500000 Mg\n0.667179 0.532956 0.500000 Mg\n0.466999 0.533000 0.500000 Mg\n0.066000 0.533001 0.500000 Mg\n0.266769 0.533538 0.500000 Mg\n0.866420 0.732841 0.500000 Mg\n0.066853 0.733263 0.500000 Mg\n0.666410 0.733263 0.500000 Mg\n0.266769 0.733231 0.500000 Mg\n0.466463 0.733231 0.500000 Mg\n0.066788 0.933212 0.500000 Mg\n0.866422 0.933212 0.500000 Mg\n0.266737 0.933148 0.500000 Mg\n0.666410 0.933148 0.500000 Mg\n0.466999 0.934000 0.500000 Mg\n-0.000000 -0.000000 0.665326 Mg\n0.200205 0.400410 0.665841 Mg\n0.200205 0.799796 0.665841 Mg\n0.599590 0.799796 0.665841 Mg\n0.400074 0.599926 0.666306 Mg\n0.199851 0.599926 0.666306 Mg\n0.400074 0.800149 0.666306 Mg\n0.599700 0.000174 0.666246 Mg\n0.400474 0.000174 0.666246 Mg\n0.999826 0.400300 0.666246 Mg\n0.400474 0.400300 0.666246 Mg\n0.599700 0.599526 0.666246 Mg\n0.999826 0.599526 0.666246 Mg\n0.799355 0.000071 0.666407 Mg\n0.200716 0.000071 0.666407 Mg\n0.200716 0.200645 0.666407 Mg\n0.999929 0.200645 0.666407 Mg\n0.999929 0.799284 0.666407 Mg\n0.799355 0.799284 0.666407 Mg\n0.599979 0.199959 0.667262 Mg\n0.599979 0.400021 0.667262 Mg\n0.800042 0.400021 0.667262 Mg\n0.399642 0.199821 0.667240 Mg\n0.800179 0.199822 0.667240 Mg\n0.800179 0.600357 0.667240 Mg\n0.068257 0.136514 0.829639 Mg\n0.863486 0.931744 0.829639 Mg\n0.068257 0.931744 0.829639 Mg\n0.267744 0.335859 0.832224 Mg\n0.068114 0.335859 0.832224 Mg\n0.664141 0.732256 0.832224 Mg\n0.068114 0.732256 0.832224 Mg\n0.664141 0.931885 0.832224 Mg\n0.267744 0.931885 0.832224 Mg\n0.267169 0.534339 0.832654 Mg\n0.267169 0.732831 0.832654 Mg\n0.465660 0.732831 0.832654 Mg\n0.466628 0.533372 0.832696 Mg\n0.066743 0.533372 0.832696 Mg\n0.466628 0.933257 0.832696 Mg\n0.667429 0.132970 0.833498 Mg\n0.465542 0.132970 0.833498 Mg\n0.867030 0.332571 0.833498 Mg\n0.465542 0.332572 0.833498 Mg\n0.867030 0.534459 0.833498 Mg\n0.667429 0.534459 0.833498 Mg\n0.666666 0.333333 0.833949 Mg\n0.868237 0.131763 0.835550 Mg\n0.263525 0.131763 0.835550 Mg\n0.868237 0.736475 0.835550 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Sm",
"Mg"
],
"chemical_system": "Mg-Sm",
"density": 1.8033583986390194,
"density_atomic": 0.04318918178863453,
"volume": 3473.091959326567,
"volume_molar": 13.943632434325856,
"formula_full": "Sm1 Mg149",
"formula_reduced": "SmMg149",
"formula_anonymous": "AB149",
"energy": -246.89239843,
"energy_per_atom": -1.6459493228666666,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -246.89239843,
"band_gap": 0.2118999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.527000Z",
"spacegroup": 187
},
{
"id": "mp-1184449",
"created_at": "2022-09-04T14:47:07.504917Z",
"structure_string": "Ca1 Mg149\n1.0\n13.843078 -7.992309 0.000000\n0.000000 15.984617 0.000000\n0.000000 0.000000 15.656876\nCa Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Ca\n0.600147 0.200293 0.000000 Mg\n0.400941 0.200471 0.000000 Mg\n0.799529 0.200471 0.000000 Mg\n0.002493 0.206355 0.000000 Mg\n0.203862 0.206355 0.000000 Mg\n0.600147 0.399853 0.000000 Mg\n0.799707 0.399853 0.000000 Mg\n0.000245 0.401055 0.000000 Mg\n0.400811 0.401056 0.000000 Mg\n0.201567 0.403135 0.000000 Mg\n0.799529 0.599059 0.000000 Mg\n0.000245 0.599189 0.000000 Mg\n0.598945 0.599190 0.000000 Mg\n0.200585 0.600292 0.000000 Mg\n0.399708 0.600293 0.000000 Mg\n0.793645 0.796138 0.000000 Mg\n0.002493 0.796138 0.000000 Mg\n0.596865 0.798433 0.000000 Mg\n0.201567 0.798433 0.000000 Mg\n0.399708 0.799415 0.000000 Mg\n0.793645 0.997506 0.000000 Mg\n0.203862 0.997507 0.000000 Mg\n0.400811 0.999755 0.000000 Mg\n0.598945 0.999755 0.000000 Mg\n0.264252 0.132126 0.165210 Mg\n0.867874 0.132126 0.165210 Mg\n0.867874 0.735748 0.165210 Mg\n0.666666 0.333333 0.166290 Mg\n0.465896 0.133058 0.166573 Mg\n0.667162 0.133058 0.166573 Mg\n0.465896 0.332838 0.166573 Mg\n0.866942 0.332838 0.166573 Mg\n0.667162 0.534104 0.166573 Mg\n0.866942 0.534104 0.166573 Mg\n0.066711 0.533356 0.167352 Mg\n0.466644 0.533356 0.167352 Mg\n0.466644 0.933289 0.167352 Mg\n0.267046 0.534093 0.167368 Mg\n0.465908 0.732954 0.167368 Mg\n0.267046 0.732954 0.167368 Mg\n0.267745 0.335441 0.167734 Mg\n0.067696 0.335442 0.167734 Mg\n0.664559 0.732255 0.167734 Mg\n0.067696 0.732255 0.167734 Mg\n0.267745 0.932305 0.167734 Mg\n0.664559 0.932305 0.167734 Mg\n0.068373 0.136746 0.170771 Mg\n0.863254 0.931627 0.170771 Mg\n0.068373 0.931627 0.170771 Mg\n0.399955 0.199978 0.332902 Mg\n0.800022 0.199979 0.332902 Mg\n0.800022 0.600044 0.332902 Mg\n0.600066 0.200131 0.333038 Mg\n0.799869 0.399934 0.333038 Mg\n0.600066 0.399934 0.333038 Mg\n0.400502 0.000223 0.333797 Mg\n0.599720 0.000223 0.333797 Mg\n0.400502 0.400280 0.333797 Mg\n0.999777 0.400280 0.333797 Mg\n0.999777 0.599497 0.333797 Mg\n0.599720 0.599497 0.333797 Mg\n0.199883 0.599941 0.333813 Mg\n0.400058 0.599941 0.333813 Mg\n0.400058 0.800117 0.333813 Mg\n0.200215 0.400431 0.334018 Mg\n0.599570 0.799785 0.334018 Mg\n0.200215 0.799785 0.334018 Mg\n0.799340 0.000157 0.334008 Mg\n0.200819 0.000158 0.334008 Mg\n0.999842 0.200660 0.334008 Mg\n0.200819 0.200661 0.334008 Mg\n0.999842 0.799181 0.334008 Mg\n0.799340 0.799181 0.334008 Mg\n0.000000 0.000000 0.334249 Mg\n0.066784 0.133568 0.500000 Mg\n0.866410 0.133589 0.500000 Mg\n0.267180 0.133589 0.500000 Mg\n0.466965 0.133962 0.500000 Mg\n0.666997 0.133962 0.500000 Mg\n0.466965 0.333003 0.500000 Mg\n0.866038 0.333003 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266825 0.333731 0.500000 Mg\n0.066906 0.333731 0.500000 Mg\n0.866038 0.533035 0.500000 Mg\n0.666997 0.533035 0.500000 Mg\n0.066519 0.533259 0.500000 Mg\n0.466740 0.533259 0.500000 Mg\n0.266823 0.533647 0.500000 Mg\n0.866410 0.732820 0.500000 Mg\n0.666270 0.733174 0.500000 Mg\n0.066906 0.733175 0.500000 Mg\n0.466353 0.733176 0.500000 Mg\n0.266823 0.733177 0.500000 Mg\n0.266825 0.933095 0.500000 Mg\n0.666270 0.933095 0.500000 Mg\n0.866432 0.933215 0.500000 Mg\n0.066784 0.933216 0.500000 Mg\n0.466740 0.933481 0.500000 Mg\n0.000000 0.000000 0.665751 Mg\n0.799340 0.000157 0.665992 Mg\n0.200819 0.000158 0.665992 Mg\n0.999842 0.200660 0.665992 Mg\n0.200819 0.200661 0.665992 Mg\n0.999842 0.799181 0.665992 Mg\n0.799340 0.799181 0.665992 Mg\n0.200215 0.400431 0.665982 Mg\n0.599570 0.799785 0.665982 Mg\n0.200215 0.799785 0.665982 Mg\n0.199883 0.599941 0.666187 Mg\n0.400058 0.599941 0.666187 Mg\n0.400058 0.800117 0.666187 Mg\n0.400502 0.000223 0.666203 Mg\n0.599720 0.000223 0.666203 Mg\n0.400502 0.400280 0.666203 Mg\n0.999777 0.400280 0.666203 Mg\n0.999777 0.599497 0.666203 Mg\n0.599720 0.599497 0.666203 Mg\n0.600066 0.200131 0.666962 Mg\n0.799869 0.399934 0.666962 Mg\n0.600066 0.399934 0.666962 Mg\n0.399955 0.199978 0.667097 Mg\n0.800022 0.199979 0.667097 Mg\n0.800022 0.600044 0.667097 Mg\n0.068373 0.136746 0.829229 Mg\n0.863254 0.931627 0.829229 Mg\n0.068373 0.931627 0.829229 Mg\n0.267745 0.335441 0.832266 Mg\n0.067696 0.335442 0.832266 Mg\n0.664559 0.732255 0.832266 Mg\n0.067696 0.732255 0.832266 Mg\n0.267745 0.932305 0.832266 Mg\n0.664559 0.932305 0.832266 Mg\n0.267046 0.534093 0.832632 Mg\n0.465908 0.732954 0.832632 Mg\n0.267046 0.732954 0.832632 Mg\n0.066711 0.533356 0.832648 Mg\n0.466644 0.533356 0.832648 Mg\n0.466644 0.933289 0.832648 Mg\n0.465896 0.133058 0.833428 Mg\n0.667162 0.133058 0.833428 Mg\n0.465896 0.332838 0.833428 Mg\n0.866942 0.332838 0.833428 Mg\n0.667162 0.534104 0.833428 Mg\n0.866942 0.534104 0.833428 Mg\n0.666666 0.333333 0.833710 Mg\n0.264252 0.132126 0.834790 Mg\n0.867874 0.132126 0.834790 Mg\n0.867874 0.735748 0.834790 Mg\n",
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"nelements": 2,
"elements": [
"Ca",
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],
"chemical_system": "Ca-Mg",
"density": 1.7549746643420718,
"density_atomic": 0.04329634606646207,
"volume": 3464.4955897604486,
"volume_molar": 13.909120069291088,
"formula_full": "Ca1 Mg149",
"formula_reduced": "CaMg149",
"formula_anonymous": "AB149",
"energy": -244.38903289,
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"formation_energy": null,
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"band_gap": 0.4999000000000002,
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"updated_at": "2021-11-28T01:37:56.797000Z",
"spacegroup": 187
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{
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"created_at": "2022-09-04T14:45:27.532844Z",
"structure_string": "Ca32 Mn28 Cr4 O84\n1.0\n10.967618 -0.051564 -0.166400\n-0.067344 15.435192 0.015687\n-0.160977 0.013332 10.971595\nCa Mn Cr O\n32 28 4 84\ndirect\n0.997082 0.107415 0.511578 Ca\n0.997671 0.111890 0.007019 Ca\n0.010371 0.623708 0.510977 Ca\n0.016362 0.622156 0.991803 Ca\n0.543170 0.125641 0.477110 Ca\n0.545161 0.128843 0.988128 Ca\n0.528462 0.629239 0.511983 Ca\n0.532440 0.621956 0.973378 Ca\n0.511897 0.386719 0.985193 Ca\n0.495447 0.379896 0.511907 Ca\n0.517453 0.860857 0.981804 Ca\n0.491291 0.868890 0.511424 Ca\n0.964439 0.386366 0.005585 Ca\n0.960460 0.387742 0.502542 Ca\n0.956340 0.880558 0.002047 Ca\n0.968565 0.872538 0.509744 Ca\n0.233217 0.393229 0.251741 Ca\n0.236077 0.403856 0.770218 Ca\n0.229354 0.889244 0.270679 Ca\n0.222025 0.873266 0.734705 Ca\n0.748718 0.379806 0.247659 Ca\n0.732955 0.384052 0.752910 Ca\n0.758990 0.869302 0.254266 Ca\n0.736739 0.867236 0.749004 Ca\n0.226654 0.118777 0.240816 Ca\n0.221546 0.111602 0.734760 Ca\n0.238091 0.625713 0.261627 Ca\n0.265865 0.631181 0.740409 Ca\n0.782053 0.116018 0.255144 Ca\n0.781282 0.122565 0.753277 Ca\n0.782892 0.622158 0.254082 Ca\n0.773121 0.623469 0.757242 Ca\n0.993593 0.993653 0.756374 Mn\n0.001361 0.501324 0.253065 Mn\n0.996820 0.499877 0.754478 Mn\n0.504467 0.984971 0.233185 Mn\n0.507140 0.995595 0.736229 Mn\n0.506038 0.490856 0.244395 Mn\n0.496016 0.501142 0.748777 Mn\n0.239735 0.003348 0.511507 Mn\n0.252600 0.515869 0.012208 Mn\n0.238040 0.496232 0.510094 Mn\n0.742258 0.001320 0.997089 Mn\n0.745695 0.997857 0.496374 Mn\n0.751507 0.503033 0.001401 Mn\n0.744307 0.503019 0.501348 Mn\n0.265689 0.244493 0.447919 Mn\n0.260796 0.756324 0.979084 Mn\n0.248995 0.751889 0.498221 Mn\n0.757015 0.249076 0.003708 Mn\n0.751400 0.250540 0.503537 Mn\n0.753951 0.746154 0.000489 Mn\n0.752744 0.746114 0.504797 Mn\n0.992965 0.256664 0.762402 Mn\n0.998296 0.750961 0.262609 Mn\n0.997700 0.750459 0.750125 Mn\n0.516518 0.253054 0.252259 Mn\n0.509417 0.247514 0.751396 Mn\n0.519166 0.749364 0.261980 Mn\n0.503454 0.747350 0.747403 Mn\n0.995394 0.997109 0.254093 Cr\n0.238270 0.995273 0.016623 Cr\n0.268764 0.232849 0.946664 Cr\n0.992226 0.253043 0.267022 Cr\n0.099640 0.770833 0.608826 O\n0.588663 0.262925 0.095585 O\n0.569656 0.250999 0.586950 O\n0.595681 0.755239 0.107719 O\n0.603198 0.762055 0.600064 O\n0.400893 0.187534 0.342154 O\n0.391138 0.180748 0.857447 O\n0.406547 0.696924 0.360268 O\n0.408094 0.731035 0.895566 O\n0.927291 0.235550 0.413176 O\n0.908792 0.235218 0.920604 O\n0.893929 0.729067 0.407737 O\n0.898410 0.733186 0.900922 O\n0.160154 0.253968 0.283361 O\n0.172884 0.250715 0.810840 O\n0.160490 0.749095 0.337277 O\n0.145350 0.738095 0.850668 O\n0.659802 0.223443 0.344222 O\n0.657241 0.226693 0.856391 O\n0.659215 0.722161 0.352656 O\n0.649281 0.728022 0.854225 O\n0.355200 0.766367 0.641791 O\n0.865793 0.275270 0.153238 O\n0.855422 0.277614 0.652769 O\n0.866308 0.770847 0.141555 O\n0.851407 0.770349 0.647700 O\n0.354120 0.510754 0.166493 O\n0.352475 0.487787 0.643833 O\n0.347480 0.008389 0.166810 O\n0.346526 0.001925 0.658621 O\n0.858248 0.483203 0.146020 O\n0.854521 0.479436 0.645704 O\n0.845369 0.979371 0.142632 O\n0.848833 0.978846 0.647245 O\n0.148193 0.013418 0.361252 O\n0.149475 0.008645 0.862625 O\n0.149126 0.511616 0.357128 O\n0.149117 0.524876 0.862756 O\n0.632422 0.022580 0.342269 O\n0.634995 0.032081 0.851290 O\n0.623765 0.527654 0.362469 O\n0.642111 0.516279 0.856764 O\n0.391358 0.509727 0.905643 O\n0.886785 0.014855 0.393437 O\n0.887037 0.014539 0.895772 O\n0.893244 0.521005 0.389514 O\n0.893024 0.516327 0.897839 O\n0.110961 0.476902 0.107234 O\n0.098523 0.474765 0.618473 O\n0.099327 0.972379 0.109858 O\n0.095634 0.980700 0.618777 O\n0.609801 0.489250 0.105945 O\n0.601092 0.485877 0.611656 O\n0.586337 0.992065 0.080542 O\n0.593747 0.993824 0.582032 O\n0.001728 0.380146 0.294268 O\n0.015502 0.378265 0.799814 O\n0.000857 0.872414 0.294085 O\n0.003088 0.873264 0.794731 O\n0.473103 0.374559 0.293462 O\n0.490176 0.374634 0.774018 O\n0.473063 0.870574 0.291327 O\n0.515344 0.871278 0.773695 O\n0.484935 0.623775 0.719868 O\n0.998199 0.127783 0.217691 O\n0.999200 0.129892 0.724521 O\n0.006614 0.627576 0.213587 O\n0.988839 0.624476 0.718862 O\n0.218586 0.137288 0.030363 O\n0.220673 0.132942 0.529105 O\n0.230361 0.651704 0.055589 O\n0.232632 0.623458 0.525927 O\n0.750388 0.125981 0.044199 O\n0.754615 0.124821 0.536402 O\n0.746980 0.624421 0.038337 O\n0.744331 0.624430 0.545599 O\n0.278304 0.372249 0.472627 O\n0.302446 0.331935 0.016260 O\n0.279863 0.883863 0.474603 O\n0.296646 0.878188 0.994831 O\n0.742403 0.377436 0.461468 O\n0.747553 0.375437 0.969562 O\n0.746729 0.872226 0.463239 O\n0.739893 0.874336 0.965614 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 3.910301622496516,
"density_atomic": 0.07970281572616374,
"volume": 1856.8980110876635,
"volume_molar": 7.555744053874291,
"formula_full": "Ca32 Mn28 Cr4 O84",
"formula_reduced": "Ca8Mn7CrO21",
"formula_anonymous": "AB7C8D21",
"energy": -1150.52418456,
"energy_per_atom": -7.773812057837839,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1038.11618456,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.9992381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.514000Z",
"spacegroup": 1
},
{
"id": "mp-558201",
"created_at": "2022-09-04T14:40:07.432416Z",
"structure_string": "Zr4 Mn8 Ag16 Mo24 O96\n1.0\n5.488457 0.000000 0.000000\n0.000000 19.317855 0.000000\n0.000000 0.000000 21.818844\nZr Mn Ag Mo O\n4 8 16 24 96\ndirect\n0.649417 0.000275 0.632124 Zr\n0.850583 0.999725 0.132124 Zr\n0.350583 0.500275 0.867876 Zr\n0.149417 0.499725 0.367876 Zr\n0.483590 0.962466 0.882901 Mn\n0.521738 0.266944 0.220034 Mn\n0.478262 0.766944 0.279966 Mn\n0.016410 0.037534 0.382901 Mn\n0.021738 0.233056 0.779966 Mn\n0.983590 0.537534 0.117099 Mn\n0.978262 0.733056 0.720034 Mn\n0.516410 0.462466 0.617099 Mn\n0.487453 0.787324 0.810492 Ag\n0.006890 0.220943 0.458860 Ag\n0.010128 0.223474 0.957127 Ag\n0.498474 0.921072 0.383905 Ag\n0.501526 0.421072 0.116095 Ag\n0.989872 0.723474 0.542873 Ag\n0.510128 0.276526 0.042873 Ag\n0.993110 0.720943 0.041140 Ag\n0.012547 0.212676 0.310492 Ag\n0.998474 0.578928 0.616095 Ag\n0.001526 0.078928 0.883905 Ag\n0.987453 0.712676 0.189508 Ag\n0.506890 0.279057 0.541140 Ag\n0.493110 0.779057 0.958860 Ag\n0.489872 0.776526 0.457127 Ag\n0.512547 0.287324 0.689508 Ag\n0.003637 0.175337 0.625311 Mo\n0.466054 0.813130 0.635178 Mo\n0.503637 0.324663 0.374689 Mo\n0.502383 0.092499 0.999850 Mo\n0.988372 0.396570 0.229401 Mo\n0.457681 0.586514 0.223576 Mo\n0.997617 0.907501 0.499850 Mo\n0.957681 0.913486 0.776424 Mo\n0.497617 0.592499 0.500150 Mo\n0.011628 0.896570 0.270599 Mo\n0.042319 0.413486 0.723576 Mo\n0.511628 0.603430 0.729401 Mo\n0.491638 0.086439 0.484488 Mo\n0.991638 0.413561 0.515512 Mo\n0.496363 0.824663 0.125311 Mo\n0.966054 0.686870 0.364822 Mo\n0.508362 0.586439 0.015512 Mo\n0.488372 0.103430 0.770599 Mo\n0.533946 0.313130 0.864822 Mo\n0.002383 0.407501 0.000150 Mo\n0.542319 0.086514 0.276424 Mo\n0.008362 0.913561 0.984488 Mo\n0.033946 0.186870 0.135178 Mo\n0.996363 0.675337 0.874689 Mo\n0.240851 0.368848 0.043711 O\n0.304808 0.159770 0.025019 O\n0.048958 0.957103 0.059573 O\n0.951042 0.457103 0.440427 O\n0.831562 0.466253 0.681740 O\n0.121989 0.454093 0.933383 O\n0.740851 0.131152 0.956289 O\n0.942674 0.591426 0.364751 O\n0.892016 0.333086 0.740174 O\n0.668438 0.533747 0.181740 O\n0.695066 0.317349 0.439994 O\n0.442674 0.908574 0.635249 O\n0.867929 0.952333 0.325595 O\n0.684766 0.031294 0.439522 O\n0.621989 0.045907 0.066617 O\n0.195192 0.840230 0.525019 O\n0.168438 0.966253 0.818260 O\n0.939595 0.447040 0.299323 O\n0.853736 0.207980 0.201453 O\n0.367929 0.547667 0.674405 O\n0.439595 0.052960 0.700677 O\n0.632071 0.047667 0.825595 O\n0.139139 0.717867 0.427520 O\n0.451042 0.042897 0.559573 O\n0.132071 0.452333 0.174405 O\n0.548958 0.542897 0.940427 O\n0.639139 0.782133 0.572480 O\n0.304934 0.817349 0.060006 O\n0.184766 0.468706 0.560478 O\n0.783184 0.638049 0.692836 O\n0.330779 0.037526 0.947858 O\n0.337977 0.663512 0.006096 O\n0.695668 0.894322 0.824188 O\n0.195066 0.182651 0.560006 O\n0.216816 0.138049 0.807164 O\n0.779167 0.606539 0.059821 O\n0.557326 0.408574 0.864751 O\n0.720833 0.393461 0.559821 O\n0.317739 0.234428 0.141711 O\n0.353736 0.292020 0.798547 O\n0.820669 0.701590 0.807961 O\n0.259149 0.631152 0.543711 O\n0.220833 0.106539 0.440179 O\n0.679331 0.298410 0.307961 O\n0.804808 0.340230 0.974981 O\n0.878011 0.954093 0.566617 O\n0.882385 0.087246 0.632383 O\n0.646264 0.792020 0.701453 O\n0.057326 0.091426 0.135249 O\n0.738369 0.763628 0.117277 O\n0.662023 0.163512 0.493904 O\n0.861173 0.956770 0.706479 O\n0.804934 0.682651 0.939994 O\n0.138827 0.456770 0.793521 O\n0.695192 0.659770 0.474981 O\n0.560405 0.552960 0.799323 O\n0.300431 0.671143 0.745603 O\n0.860861 0.217867 0.072480 O\n0.830779 0.462474 0.052142 O\n0.800431 0.828857 0.254397 O\n0.107984 0.833086 0.759826 O\n0.182261 0.765572 0.641711 O\n0.331562 0.033747 0.318260 O\n0.060405 0.947040 0.200677 O\n0.638827 0.043230 0.206479 O\n0.195668 0.605678 0.175812 O\n0.304332 0.394322 0.675812 O\n0.761631 0.236372 0.617277 O\n0.682261 0.734428 0.358289 O\n0.378011 0.545907 0.433383 O\n0.261631 0.263628 0.382723 O\n0.283184 0.861951 0.307164 O\n0.146264 0.707980 0.298547 O\n0.169221 0.962474 0.447858 O\n0.817739 0.265572 0.858289 O\n0.320669 0.798410 0.192039 O\n0.759149 0.868848 0.456289 O\n0.162023 0.336488 0.506096 O\n0.238369 0.736372 0.882723 O\n0.279167 0.893461 0.940179 O\n0.361173 0.543230 0.293521 O\n0.360861 0.282133 0.927520 O\n0.179331 0.201590 0.692039 O\n0.837977 0.836488 0.993904 O\n0.392016 0.166914 0.259826 O\n0.669221 0.537526 0.552142 O\n0.199569 0.328857 0.245603 O\n0.617615 0.912754 0.132383 O\n0.315234 0.531294 0.060478 O\n0.607984 0.666914 0.240174 O\n0.815234 0.968706 0.939522 O\n0.716816 0.361951 0.192836 O\n0.382385 0.412754 0.367617 O\n0.117615 0.587246 0.867617 O\n0.804332 0.105678 0.324188 O\n0.699569 0.171143 0.754397 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Zr",
"Mn",
"Ag",
"Mo",
"O"
],
"chemical_system": "Ag-Mn-Mo-O-Zr",
"density": 4.571570181912891,
"density_atomic": 0.0639765490639834,
"volume": 2313.347658873944,
"volume_molar": 9.413044073348212,
"formula_full": "Zr4 Mn8 Ag16 Mo24 O96",
"formula_reduced": "ZrMn2Ag4(MoO4)6",
"formula_anonymous": "AB2C4D6E24",
"energy": -1168.81932679,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1012.67532679,
"band_gap": 2.1388,
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"total_magnetization": 40.0955323,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.863000Z",
"spacegroup": 19
}
]
}