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{
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{
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{
"id": "mp-1199828",
"created_at": "2022-09-04T14:41:32.105149Z",
"structure_string": "Co4 N30 O22\n1.0\n13.742796 0.000000 0.000000\n0.000000 13.742796 0.000000\n0.000000 0.000000 7.428973\nCo N O\n4 30 22\ndirect\n0.716640 0.283360 0.594985 Co\n0.283360 0.716640 0.594985 Co\n0.783360 0.783360 0.094985 Co\n0.216640 0.216640 0.094985 Co\n0.730932 0.419896 0.507406 N\n0.269068 0.580104 0.507406 N\n0.769068 0.919896 0.007406 N\n0.230932 0.080104 0.007406 N\n0.580104 0.269068 0.507406 N\n0.419896 0.730932 0.507406 N\n0.919896 0.769068 0.007406 N\n0.080104 0.230932 0.007406 N\n0.509369 0.256964 0.436960 N\n0.490631 0.743036 0.436960 N\n0.990631 0.756964 0.936960 N\n0.009369 0.243036 0.936960 N\n0.743036 0.490631 0.436960 N\n0.256964 0.509369 0.436960 N\n0.756964 0.990631 0.936960 N\n0.243036 0.009369 0.936960 N\n0.775669 0.224331 0.403465 N\n0.224331 0.775669 0.403465 N\n0.724331 0.724331 0.903465 N\n0.275669 0.275669 0.903465 N\n0.000000 0.000000 0.532516 N\n0.500000 0.500000 0.032516 N\n0.747661 0.252339 0.982929 N\n0.252339 0.747661 0.982929 N\n0.752339 0.752339 0.482929 N\n0.247661 0.247661 0.482929 N\n0.000000 0.500000 0.500298 N\n0.500000 0.000000 0.000298 N\n0.500000 0.000000 0.500298 N\n0.000000 0.500000 0.000298 N\n0.968363 0.031637 0.069833 O\n0.031637 0.968363 0.069833 O\n0.531637 0.531637 0.569833 O\n0.468363 0.468363 0.569833 O\n0.000000 0.000000 0.701879 O\n0.500000 0.500000 0.201879 O\n0.943782 0.056218 0.448045 O\n0.056218 0.943782 0.448045 O\n0.556218 0.556218 0.948045 O\n0.443782 0.443782 0.948045 O\n0.685473 0.314527 0.010479 O\n0.314527 0.685473 0.010479 O\n0.814527 0.814527 0.510479 O\n0.185473 0.185473 0.510479 O\n0.768812 0.231188 0.814456 O\n0.231188 0.768812 0.814456 O\n0.731188 0.731188 0.314456 O\n0.268812 0.268812 0.314456 O\n0.819464 0.180536 0.296581 O\n0.180536 0.819464 0.296581 O\n0.680536 0.680536 0.796581 O\n0.319464 0.319464 0.796581 O\n",
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{
"id": "mp-1226684",
"created_at": "2022-09-04T14:43:55.290041Z",
"structure_string": "La2 In11 Ni15\n1.0\n6.242918 6.123951 0.000000\n-6.242918 6.123951 0.000000\n0.000000 5.181302 6.092321\nLa In Ni\n2 11 15\ndirect\n0.251149 0.743054 0.005534 La\n0.743054 0.251149 0.005534 La\n0.065595 0.334346 0.470698 In\n0.668112 0.946639 0.520386 In\n0.817962 0.551157 0.136057 In\n0.447095 0.168170 0.864417 In\n0.946639 0.668112 0.520386 In\n0.334346 0.065595 0.470698 In\n0.168170 0.447095 0.864417 In\n0.551157 0.817962 0.136057 In\n0.539451 0.539451 0.799644 In\n0.956289 0.956289 0.868007 In\n0.045372 0.045372 0.129837 In\n0.415918 0.760038 0.537008 Ni\n0.243139 0.582108 0.460906 Ni\n0.261087 0.914988 0.286771 Ni\n0.085317 0.742936 0.713307 Ni\n0.582108 0.243139 0.460906 Ni\n0.760038 0.415918 0.537008 Ni\n0.742936 0.085317 0.713307 Ni\n0.914988 0.261087 0.286771 Ni\n0.738175 0.738175 0.836041 Ni\n0.263048 0.263048 0.162652 Ni\n0.244441 0.244441 0.677360 Ni\n0.759422 0.759422 0.316079 Ni\n0.000661 0.000661 0.498988 Ni\n0.500451 0.500451 0.493661 Ni\n0.453880 0.453880 0.227560 Ni\n",
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{
"id": "mp-1224584",
"created_at": "2022-09-04T14:42:25.929499Z",
"structure_string": "Hf15 Mo11 Se2\n1.0\n0.000000 0.000000 -9.037525\n-4.174120 -7.233707 0.000000\n-4.174120 7.233707 0.000000\nHf Mo Se\n15 11 2\ndirect\n0.538594 0.796762 0.593595 Hf\n0.538486 0.796762 0.203238 Hf\n0.538594 0.406405 0.203238 Hf\n0.452376 0.198144 0.396045 Hf\n0.452550 0.197877 0.802123 Hf\n0.452376 0.603955 0.801856 Hf\n0.047624 0.198144 0.396045 Hf\n0.047450 0.197877 0.802123 Hf\n0.047624 0.603955 0.801856 Hf\n0.961406 0.796762 0.593595 Hf\n0.961514 0.796762 0.203238 Hf\n0.961406 0.406405 0.203238 Hf\n0.750000 0.462590 0.925190 Hf\n0.750000 0.462699 0.537301 Hf\n0.750000 0.074810 0.537410 Hf\n0.490566 0.999964 0.000036 Mo\n0.009434 0.999964 0.000036 Mo\n0.750000 0.107636 0.215391 Mo\n0.750000 0.107624 0.892376 Mo\n0.750000 0.784609 0.892364 Mo\n0.250000 0.883481 0.766801 Mo\n0.250000 0.883495 0.116505 Mo\n0.250000 0.233199 0.116519 Mo\n0.250000 0.550230 0.100274 Mo\n0.250000 0.550376 0.449624 Mo\n0.250000 0.899726 0.449770 Mo\n0.750000 0.666749 0.333251 Se\n0.250000 0.333038 0.666962 Se\n",
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{
"id": "mp-685196",
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"structure_string": "Tl4 Ag32 Te22\n1.0\n10.600772 -0.035950 11.264681\n4.469811 9.607500 11.225354\n0.004623 -0.059771 15.500224\nTl Ag Te\n4 32 22\ndirect\n0.190831 0.195968 0.191264 Tl\n0.298700 0.306210 0.309468 Tl\n0.704374 0.694292 0.692603 Tl\n0.809777 0.803758 0.791477 Tl\n0.375879 0.101556 0.600937 Ag\n0.183010 0.811794 0.234995 Ag\n0.384846 0.394052 0.384861 Ag\n0.597801 0.396824 0.091801 Ag\n0.311368 0.277630 0.681552 Ag\n0.482612 0.736783 0.021021 Ag\n0.105586 0.901144 0.409806 Ag\n0.747994 0.010241 0.486629 Ag\n0.818629 0.232330 0.178975 Ag\n0.401930 0.114273 0.904201 Ag\n0.099728 0.592389 0.884434 Ag\n0.604974 0.611874 0.196271 Ag\n0.389203 0.395316 0.796351 Ag\n0.400926 0.792635 0.388463 Ag\n0.907433 0.400338 0.110923 Ag\n0.594860 0.890924 0.093856 Ag\n0.175282 0.773550 0.823524 Ag\n0.245783 0.987267 0.513993 Ag\n0.792263 0.388169 0.399781 Ag\n0.891330 0.094120 0.592894 Ag\n0.512342 0.247793 0.986341 Ag\n0.775940 0.818698 0.181437 Ag\n0.396881 0.618420 0.910109 Ag\n0.618575 0.616714 0.610026 Ag\n0.822282 0.177114 0.775776 Ag\n0.987049 0.512841 0.251158 Ag\n0.617922 0.905051 0.397321 Ag\n0.308902 0.887730 0.889007 Ag\n0.910635 0.400622 0.612832 Ag\n0.893888 0.302799 0.885549 Ag\n0.902174 0.876917 0.309055 Ag\n0.884156 0.886766 0.884985 Ag\n0.043793 0.041645 0.045905 Te\n0.010856 0.252902 0.485496 Te\n0.251641 0.485114 0.013406 Te\n0.482708 0.012499 0.253141 Te\n0.126469 0.344376 0.619414 Te\n0.317739 0.611141 0.149184 Te\n0.612376 0.134314 0.334582 Te\n0.169902 0.368598 0.877261 Te\n0.462134 0.445667 0.453703 Te\n0.364320 0.880704 0.168087 Te\n0.124820 0.829114 0.627470 Te\n0.871858 0.169926 0.371200 Te\n0.631253 0.123092 0.827573 Te\n0.547244 0.546249 0.550745 Te\n0.833880 0.628931 0.121172 Te\n0.378415 0.871230 0.665623 Te\n0.664197 0.381199 0.871057 Te\n0.875778 0.664558 0.379553 Te\n0.509624 0.983526 0.757418 Te\n0.759623 0.520532 0.975179 Te\n0.983548 0.749150 0.513472 Te\n0.953258 0.953328 0.955284 Te\n",
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{
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"structure_string": "Tl4 Ag32 Te22\n1.0\n11.411344 0.000000 0.000000\n-5.658255 9.928268 0.000000\n-0.004046 -6.529502 13.987760\nTl Ag Te\n4 32 22\ndirect\n0.191264 0.804032 0.578062 Tl\n0.309468 0.693790 0.914378 Tl\n0.692603 0.305708 0.091269 Tl\n0.791477 0.196242 0.405012 Tl\n0.600937 0.898444 0.078372 Ag\n0.234995 0.188206 0.229799 Ag\n0.384861 0.605948 0.163758 Ag\n0.091801 0.603176 0.086427 Ag\n0.681552 0.722370 0.270550 Ag\n0.021021 0.263217 0.240417 Ag\n0.409806 0.098856 0.416536 Ag\n0.486629 0.989759 0.244864 Ag\n0.178975 0.767670 0.229934 Ag\n0.904201 0.885727 0.420405 Ag\n0.884434 0.407611 0.576551 Ag\n0.196271 0.388126 0.413119 Ag\n0.796351 0.604684 0.580870 Ag\n0.388463 0.207365 0.582024 Ag\n0.110923 0.599662 0.418694 Ag\n0.093856 0.109076 0.579641 Ag\n0.823524 0.226450 0.772356 Ag\n0.513993 0.012733 0.747043 Ag\n0.399781 0.611831 0.580213 Ag\n0.592894 0.905880 0.578343 Ag\n0.986341 0.752207 0.746475 Ag\n0.181437 0.181302 0.776075 Ag\n0.910109 0.381580 0.925410 Ag\n0.610026 0.383286 0.845315 Ag\n0.775776 0.822886 0.775171 Ag\n0.251158 0.487159 0.751048 Ag\n0.397321 0.094949 0.920294 Ag\n0.889007 0.112270 0.085639 Ag\n0.612832 0.599378 0.924090 Ag\n0.885549 0.697201 0.082236 Ag\n0.309055 0.123083 0.088146 Ag\n0.884985 0.113234 0.655907 Ag\n0.045905 0.958355 0.131343 Te\n0.485496 0.747098 0.749254 Te\n0.013406 0.514886 0.750161 Te\n0.253141 0.987501 0.748349 Te\n0.619414 0.655624 0.090259 Te\n0.149184 0.388859 0.078064 Te\n0.334582 0.865686 0.081272 Te\n0.877261 0.631402 0.415761 Te\n0.453703 0.554333 0.361503 Te\n0.168087 0.119296 0.413111 Te\n0.627470 0.170886 0.581405 Te\n0.371200 0.830074 0.412984 Te\n0.827573 0.876908 0.581918 Te\n0.550745 0.453751 0.644238 Te\n0.121172 0.371069 0.583983 Te\n0.665623 0.128770 0.915269 Te\n0.871057 0.618801 0.916453 Te\n0.379553 0.335442 0.919889 Te\n0.757418 0.016474 0.250569 Te\n0.975179 0.479468 0.255333 Te\n0.513472 0.250850 0.246169 Te\n0.955284 0.046672 0.861870 Te\n",
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"id": "mp-1196557",
"created_at": "2022-09-04T14:42:21.316127Z",
"structure_string": "Na22 B42 Br4 O72\n1.0\n4.522915 7.953116 0.000000\n-4.522915 7.953116 0.000000\n0.000000 4.635512 23.960498\nNa B Br O\n22 42 4 72\ndirect\n0.277134 0.027770 0.657539 Na\n0.972230 0.722866 0.842461 Na\n0.722866 0.972230 0.342461 Na\n0.027770 0.277134 0.157539 Na\n0.010245 0.772839 0.656949 Na\n0.227161 0.989755 0.843051 Na\n0.989755 0.227161 0.343051 Na\n0.772839 0.010245 0.156949 Na\n0.327083 0.520175 0.495903 Na\n0.479825 0.672917 0.004097 Na\n0.672917 0.479825 0.504097 Na\n0.520175 0.327083 0.995903 Na\n0.907912 0.889551 0.490165 Na\n0.110449 0.092088 0.009835 Na\n0.092088 0.110449 0.509835 Na\n0.889551 0.907912 0.990165 Na\n0.524713 0.522066 0.657927 Na\n0.477934 0.475287 0.842073 Na\n0.475287 0.477934 0.342073 Na\n0.522066 0.524713 0.157927 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.885647 0.335230 0.600977 B\n0.664770 0.114353 0.899023 B\n0.114353 0.664770 0.399023 B\n0.335230 0.885647 0.100977 B\n0.686382 0.922981 0.593066 B\n0.077019 0.313618 0.906934 B\n0.313618 0.077019 0.406934 B\n0.922981 0.686382 0.093066 B\n0.131769 0.393846 0.577460 B\n0.606154 0.868231 0.922540 B\n0.868231 0.606154 0.422540 B\n0.393846 0.131769 0.077460 B\n0.441397 0.223233 0.606655 B\n0.776767 0.558603 0.893345 B\n0.558603 0.776767 0.393345 B\n0.223233 0.441397 0.106655 B\n0.841277 0.628689 0.564798 B\n0.371311 0.158723 0.935202 B\n0.158723 0.371311 0.435202 B\n0.628689 0.841277 0.064798 B\n0.084643 0.915357 0.750000 B\n0.915357 0.084643 0.250000 B\n0.258942 0.831682 0.416795 B\n0.168318 0.741058 0.083205 B\n0.741058 0.168318 0.583205 B\n0.831682 0.258942 0.916795 B\n0.249696 0.590175 0.748396 B\n0.409825 0.750304 0.751604 B\n0.750304 0.409825 0.251604 B\n0.590175 0.249696 0.248396 B\n0.655546 0.777247 0.694182 B\n0.222753 0.344454 0.805818 B\n0.344454 0.222753 0.305818 B\n0.777247 0.655546 0.194182 B\n0.871243 0.199535 0.702003 B\n0.800465 0.128757 0.797997 B\n0.128757 0.800465 0.297997 B\n0.199535 0.871243 0.202003 B\n0.675806 0.688435 0.792926 B\n0.311565 0.324194 0.707074 B\n0.324194 0.311565 0.207074 B\n0.688435 0.675806 0.292926 B\n0.312812 0.772283 0.560612 Br\n0.227717 0.687188 0.939388 Br\n0.687188 0.227717 0.439388 Br\n0.772283 0.312812 0.060612 Br\n0.758535 0.241465 0.750000 O\n0.241465 0.758535 0.250000 O\n0.298619 0.351054 0.572327 O\n0.648946 0.701381 0.927673 O\n0.701381 0.648946 0.427673 O\n0.351054 0.298619 0.072327 O\n0.736081 0.799607 0.549469 O\n0.200393 0.263919 0.950531 O\n0.263919 0.200393 0.450531 O\n0.799607 0.736081 0.049469 O\n0.734677 0.820318 0.646766 O\n0.179682 0.265323 0.853234 O\n0.265323 0.179682 0.353234 O\n0.820318 0.734677 0.146766 O\n0.823241 0.327392 0.659030 O\n0.672608 0.176759 0.840970 O\n0.176759 0.672608 0.340970 O\n0.327392 0.823241 0.159030 O\n0.403767 0.596233 0.750000 O\n0.596233 0.403767 0.250000 O\n0.511251 0.053337 0.588390 O\n0.946663 0.488749 0.911610 O\n0.488749 0.946663 0.411610 O\n0.053337 0.511251 0.088390 O\n0.503664 0.780308 0.696743 O\n0.219692 0.496336 0.803257 O\n0.496336 0.219692 0.303257 O\n0.780308 0.503664 0.196743 O\n0.098384 0.756307 0.740983 O\n0.243693 0.901616 0.759017 O\n0.901616 0.243693 0.259017 O\n0.756307 0.098384 0.240983 O\n0.219102 0.482945 0.422484 O\n0.517055 0.780898 0.077516 O\n0.780898 0.517055 0.577516 O\n0.482945 0.219102 0.922484 O\n0.017209 0.568178 0.562543 O\n0.431822 0.982791 0.937457 O\n0.982791 0.431822 0.437457 O\n0.568178 0.017209 0.062543 O\n0.804014 0.997743 0.578778 O\n0.002257 0.195986 0.921222 O\n0.195986 0.002257 0.421222 O\n0.997743 0.804014 0.078778 O\n0.427970 0.720117 0.402249 O\n0.279883 0.572030 0.097751 O\n0.572030 0.279883 0.597751 O\n0.720117 0.427970 0.902249 O\n0.014442 0.042542 0.698822 O\n0.957458 0.985558 0.801178 O\n0.985558 0.957458 0.301178 O\n0.042542 0.014442 0.198822 O\n0.071861 0.280634 0.592377 O\n0.719366 0.928139 0.907623 O\n0.928139 0.719366 0.407623 O\n0.280634 0.071861 0.092377 O\n0.278528 0.490188 0.699916 O\n0.509812 0.721472 0.800084 O\n0.721472 0.509812 0.300084 O\n0.490188 0.278528 0.199916 O\n0.746997 0.722141 0.740655 O\n0.277859 0.253003 0.759345 O\n0.253003 0.277859 0.259345 O\n0.722141 0.746997 0.240655 O\n0.142775 0.772032 0.430715 O\n0.227968 0.857225 0.069285 O\n0.857225 0.227968 0.569285 O\n0.772032 0.142775 0.930715 O\n0.373315 0.219035 0.665366 O\n0.780965 0.626685 0.834634 O\n0.626685 0.780965 0.334634 O\n0.219035 0.373315 0.165366 O\n",
"nsites": 140,
"nelements": 4,
"elements": [
"Na",
"B",
"Br",
"O"
],
"chemical_system": "B-Br-Na-O",
"density": 2.342209120987369,
"density_atomic": 0.08121690899284753,
"volume": 1723.7789733210516,
"volume_molar": 7.414885440334041,
"formula_full": "Na22 B42 Br4 O72",
"formula_reduced": "Na11B21(BrO18)2",
"formula_anonymous": "A2B11C21D36",
"energy": -1052.06535362,
"energy_per_atom": -7.514752525857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1000.46535362,
"band_gap": 4.5093,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.077000Z",
"spacegroup": 15
}
]
}