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{
"id": "mp-1099931",
"created_at": "2022-09-04T14:45:07.064847Z",
"structure_string": "La24 Sm8 V20 Cr12 O80\n1.0\n0.020419 0.008826 10.987185\n11.326668 0.023682 0.020988\n-5.643291 16.048720 -5.491205\nLa Sm V Cr O\n24 8 20 12 80\ndirect\n0.310051 0.062204 0.620220 La\n0.311694 0.558847 0.623953 La\n0.808400 0.059606 0.617611 La\n0.812229 0.561020 0.622130 La\n0.195518 0.435657 0.383949 La\n0.185317 0.441708 0.875899 La\n0.193685 0.940509 0.379296 La\n0.695094 0.436540 0.380782 La\n0.693597 0.938856 0.378221 La\n0.690859 0.940603 0.878469 La\n0.062102 0.311651 0.122135 La\n0.069030 0.309710 0.617978 La\n0.064544 0.815058 0.624160 La\n0.563452 0.311708 0.121060 La\n0.560069 0.313924 0.624633 La\n0.562280 0.812080 0.120889 La\n0.561229 0.814070 0.624862 La\n0.449958 0.192599 0.386301 La\n0.428315 0.183652 0.876510 La\n0.448938 0.693797 0.386153 La\n0.436075 0.683749 0.876612 La\n0.926254 0.182748 0.374603 La\n0.944866 0.186292 0.879202 La\n0.932545 0.685433 0.374614 La\n0.301499 0.059495 0.108436 Sm\n0.303708 0.557107 0.110026 Sm\n0.800884 0.059710 0.117971 Sm\n0.804124 0.559000 0.120002 Sm\n0.188946 0.937740 0.879495 Sm\n0.690213 0.439758 0.881324 Sm\n0.058161 0.807808 0.118761 Sm\n0.937361 0.692950 0.882065 Sm\n0.001441 0.996475 0.496952 V\n0.253706 0.250271 0.002064 V\n0.250795 0.248805 0.496091 V\n0.753334 0.250479 0.503467 V\n0.107612 0.115811 0.247431 V\n0.116887 0.132366 0.749696 V\n0.110746 0.618650 0.249922 V\n0.116151 0.634421 0.751749 V\n0.606994 0.134033 0.246490 V\n0.615413 0.131558 0.752274 V\n0.611151 0.634322 0.248361 V\n0.623109 0.629533 0.752507 V\n0.379806 0.389434 0.251921 V\n0.369408 0.367963 0.752723 V\n0.374240 0.886374 0.247616 V\n0.366049 0.867536 0.750436 V\n0.864296 0.367756 0.248712 V\n0.873906 0.376131 0.753851 V\n0.862749 0.867693 0.245101 V\n0.870524 0.871400 0.751143 V\n0.003530 0.998503 0.001611 Cr\n0.002128 0.502758 0.001880 Cr\n0.001875 0.503007 0.500290 Cr\n0.503151 0.996777 0.998575 Cr\n0.501867 0.996669 0.499954 Cr\n0.506122 0.500401 0.000772 Cr\n0.503773 0.502600 0.502772 Cr\n0.252225 0.750597 0.001503 Cr\n0.251076 0.748110 0.498235 Cr\n0.753501 0.251214 0.999728 Cr\n0.755466 0.749086 0.000003 Cr\n0.753344 0.748472 0.500629 Cr\n0.105626 0.107249 0.466984 O\n0.114706 0.100270 0.971002 O\n0.110259 0.613376 0.469379 O\n0.110637 0.616450 0.973859 O\n0.614253 0.102974 0.474476 O\n0.611440 0.113876 0.971295 O\n0.617982 0.611225 0.476207 O\n0.615538 0.610768 0.970045 O\n0.138422 0.394060 0.029549 O\n0.139958 0.395864 0.524731 O\n0.138256 0.883311 0.027942 O\n0.140165 0.885495 0.521687 O\n0.644068 0.389280 0.027146 O\n0.637500 0.392136 0.530886 O\n0.643657 0.886355 0.026895 O\n0.636245 0.880279 0.523579 O\n0.366729 0.105080 0.476455 O\n0.359524 0.097046 0.972356 O\n0.365129 0.612597 0.475262 O\n0.363721 0.610230 0.978109 O\n0.864051 0.105098 0.476656 O\n0.866897 0.112320 0.976945 O\n0.863369 0.612395 0.473027 O\n0.862592 0.608735 0.969898 O\n0.396136 0.398487 0.032545 O\n0.392170 0.395329 0.528174 O\n0.390051 0.890077 0.028714 O\n0.389472 0.885110 0.525336 O\n0.888482 0.396533 0.030058 O\n0.893023 0.396515 0.529785 O\n0.892810 0.892920 0.032854 O\n0.889582 0.885779 0.525402 O\n0.086420 0.103531 0.124511 O\n0.070726 0.101952 0.622783 O\n0.079281 0.607964 0.125656 O\n0.065274 0.608417 0.623752 O\n0.577051 0.101236 0.120024 O\n0.570912 0.101199 0.623673 O\n0.584126 0.605453 0.122596 O\n0.567451 0.607201 0.625482 O\n0.443059 0.398934 0.377342 O\n0.453565 0.394795 0.879481 O\n0.434397 0.895639 0.372383 O\n0.447836 0.891065 0.877109 O\n0.937874 0.393889 0.377245 O\n0.945587 0.394913 0.876002 O\n0.933304 0.891288 0.371436 O\n0.946191 0.893023 0.878589 O\n0.318897 0.270049 0.131391 O\n0.310543 0.271918 0.625284 O\n0.313943 0.766953 0.124899 O\n0.310479 0.768337 0.622027 O\n0.815491 0.263832 0.121710 O\n0.815305 0.278968 0.635270 O\n0.826752 0.760340 0.120704 O\n0.816781 0.769713 0.623509 O\n0.211890 0.218535 0.365264 O\n0.194398 0.235204 0.875126 O\n0.202088 0.726483 0.372080 O\n0.199975 0.734322 0.879344 O\n0.691557 0.224540 0.374086 O\n0.706746 0.235739 0.877645 O\n0.690647 0.728742 0.376909 O\n0.709792 0.733585 0.878184 O\n0.419159 0.065227 0.241793 O\n0.445724 0.039387 0.749182 O\n0.421487 0.568780 0.243583 O\n0.453319 0.538468 0.751525 O\n0.930816 0.040925 0.240529 O\n0.943087 0.045213 0.747389 O\n0.936284 0.537748 0.241690 O\n0.951179 0.545529 0.760695 O\n0.194320 0.447993 0.252819 O\n0.199586 0.462280 0.749167 O\n0.186031 0.940041 0.244218 O\n0.198910 0.961386 0.757631 O\n0.691333 0.460326 0.250726 O\n0.703575 0.456583 0.757068 O\n0.689874 0.960200 0.248479 O\n0.699161 0.960141 0.751992 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-La-O-Sm-V",
"density": 6.195619318412593,
"density_atomic": 0.0720273339106238,
"volume": 1999.2410128449924,
"volume_molar": 8.360910272581606,
"formula_full": "La24 Sm8 V20 Cr12 O80",
"formula_reduced": "La6Sm2V5Cr3O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1263.4293421700002,
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"band_gap": 0.1981000000000001,
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"total_magnetization": 107.9999958,
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"updated_at": "2021-11-28T01:36:49.014000Z",
"spacegroup": 1
},
{
"id": "mp-1100028",
"created_at": "2022-09-04T14:41:22.372575Z",
"structure_string": "La20 Sm12 Cr32 O80\n1.0\n0.051884 -0.017534 11.083660\n11.484338 0.007983 0.053052\n-5.757427 15.848170 -5.593469\nLa Sm Cr O\n20 12 32 80\ndirect\n0.310168 0.063085 0.617150 La\n0.310708 0.564277 0.617545 La\n0.808920 0.063603 0.618002 La\n0.810630 0.562171 0.617764 La\n0.192340 0.435489 0.382319 La\n0.186824 0.437299 0.881176 La\n0.192215 0.938209 0.381761 La\n0.691593 0.435310 0.380683 La\n0.694568 0.936681 0.381022 La\n0.058404 0.307144 0.119805 La\n0.061218 0.303073 0.617806 La\n0.059422 0.807416 0.619058 La\n0.559635 0.306010 0.620610 La\n0.441893 0.195310 0.380252 La\n0.441927 0.195425 0.882300 La\n0.443321 0.693758 0.381362 La\n0.440298 0.692906 0.881144 La\n0.941478 0.195590 0.380559 La\n0.939384 0.194276 0.881751 La\n0.943516 0.695325 0.382699 La\n0.303811 0.063348 0.114776 Sm\n0.306074 0.561319 0.112669 Sm\n0.802210 0.062321 0.114903 Sm\n0.803618 0.561926 0.114985 Sm\n0.189022 0.939244 0.885593 Sm\n0.692962 0.437473 0.885691 Sm\n0.687822 0.938327 0.883049 Sm\n0.056226 0.802679 0.114070 Sm\n0.555921 0.302863 0.116572 Sm\n0.553945 0.803164 0.114299 Sm\n0.556376 0.801694 0.614764 Sm\n0.940808 0.697765 0.885934 Sm\n0.003977 0.998683 0.999753 Cr\n0.003819 0.999605 0.499075 Cr\n0.005535 0.502915 0.001934 Cr\n0.004328 0.500484 0.500226 Cr\n0.505933 0.998449 0.000162 Cr\n0.505059 0.999332 0.499557 Cr\n0.508693 0.501516 0.002920 Cr\n0.505507 0.500538 0.500543 Cr\n0.256836 0.249561 0.000906 Cr\n0.254716 0.249408 0.498880 Cr\n0.255794 0.752382 0.001389 Cr\n0.255879 0.749901 0.499891 Cr\n0.755149 0.249906 0.001054 Cr\n0.753926 0.249834 0.499801 Cr\n0.757149 0.751038 0.001131 Cr\n0.753558 0.750164 0.500989 Cr\n0.118343 0.118210 0.247190 Cr\n0.121476 0.121125 0.751413 Cr\n0.120038 0.624770 0.248571 Cr\n0.117401 0.626151 0.752043 Cr\n0.618704 0.119749 0.247471 Cr\n0.620784 0.118261 0.750966 Cr\n0.619346 0.621871 0.248260 Cr\n0.626284 0.627124 0.752137 Cr\n0.371832 0.379770 0.248482 Cr\n0.374068 0.379236 0.751715 Cr\n0.370023 0.877505 0.247866 Cr\n0.372212 0.877197 0.751206 Cr\n0.868335 0.378500 0.247835 Cr\n0.869699 0.380199 0.751823 Cr\n0.870702 0.875734 0.246449 Cr\n0.868793 0.875436 0.751393 Cr\n0.118887 0.118070 0.478004 O\n0.114416 0.108386 0.975299 O\n0.119191 0.617116 0.480305 O\n0.114195 0.622990 0.977340 O\n0.617220 0.113957 0.476936 O\n0.616364 0.110804 0.975926 O\n0.616848 0.615692 0.479604 O\n0.621767 0.615886 0.977138 O\n0.142770 0.390436 0.027989 O\n0.139088 0.384633 0.521874 O\n0.141201 0.884972 0.027774 O\n0.139826 0.881759 0.521974 O\n0.642056 0.386324 0.031050 O\n0.639855 0.385743 0.524604 O\n0.642473 0.883503 0.029939 O\n0.637004 0.882077 0.525145 O\n0.367038 0.110184 0.476045 O\n0.363089 0.101209 0.972549 O\n0.368013 0.611653 0.476387 O\n0.367136 0.612366 0.978610 O\n0.865468 0.113548 0.476186 O\n0.860876 0.103014 0.972338 O\n0.866201 0.612485 0.477387 O\n0.865055 0.611586 0.972414 O\n0.395826 0.396503 0.028652 O\n0.389881 0.390230 0.520998 O\n0.390317 0.892364 0.027931 O\n0.391508 0.886219 0.521439 O\n0.887350 0.397888 0.025816 O\n0.887556 0.387109 0.520430 O\n0.891171 0.891258 0.028381 O\n0.884374 0.884162 0.520166 O\n0.086104 0.105151 0.124156 O\n0.074761 0.100323 0.625984 O\n0.084944 0.608978 0.126020 O\n0.072361 0.603376 0.626303 O\n0.585603 0.107333 0.124147 O\n0.575567 0.102609 0.624868 O\n0.587090 0.610356 0.126365 O\n0.573853 0.605646 0.626239 O\n0.451394 0.399238 0.375051 O\n0.463628 0.398965 0.877221 O\n0.446060 0.897655 0.372847 O\n0.464122 0.893155 0.875776 O\n0.947791 0.400163 0.374137 O\n0.952350 0.397011 0.876951 O\n0.943449 0.897914 0.371504 O\n0.955353 0.892250 0.874632 O\n0.338721 0.265974 0.125787 O\n0.326557 0.273621 0.625407 O\n0.333424 0.768724 0.125606 O\n0.336121 0.774437 0.625350 O\n0.830380 0.265218 0.124985 O\n0.825677 0.274350 0.625842 O\n0.837008 0.765978 0.124540 O\n0.823224 0.774537 0.626919 O\n0.198039 0.224627 0.372992 O\n0.201473 0.231214 0.875261 O\n0.194573 0.726236 0.373746 O\n0.202528 0.734289 0.876866 O\n0.695582 0.226171 0.373884 O\n0.701023 0.233293 0.875799 O\n0.693102 0.724737 0.373989 O\n0.708931 0.735703 0.876650 O\n0.414260 0.059554 0.244917 O\n0.421914 0.063142 0.750291 O\n0.415174 0.569152 0.244215 O\n0.431437 0.566034 0.749919 O\n0.913367 0.060525 0.245002 O\n0.920755 0.054934 0.750205 O\n0.916534 0.567974 0.245606 O\n0.918976 0.572471 0.755433 O\n0.172837 0.443553 0.250934 O\n0.173872 0.443272 0.750471 O\n0.166009 0.926914 0.245130 O\n0.169048 0.933826 0.755153 O\n0.666186 0.434725 0.245656 O\n0.672622 0.434599 0.755520 O\n0.667000 0.925824 0.244571 O\n0.666045 0.921104 0.749414 O\n",
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"elements": [
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],
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"density": 6.197284157854546,
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"volume": 2016.632252325619,
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"formula_full": "La20 Sm12 Cr32 O80",
"formula_reduced": "La5Sm3Cr8O20",
"formula_anonymous": "A3B5C8D20",
"energy": -1269.4834113000002,
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"updated_at": "2021-11-28T01:35:18.818000Z",
"spacegroup": 1
},
{
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"updated_at": "2021-11-28T01:35:13.498000Z",
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},
{
"id": "mp-1099704",
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C\n0.101989 0.874273 0.391274 C\n0.898011 0.125727 0.891274 C\n0.395826 0.006002 0.243110 S\n0.604174 0.993998 0.743110 S\n0.506002 0.104174 0.493110 S\n0.493998 0.895826 0.993110 S\n0.993998 0.604174 0.256890 S\n0.006002 0.395826 0.756890 S\n0.104174 0.506002 0.506890 S\n0.895826 0.493998 0.006890 S\n0.348135 0.264378 0.326249 S\n0.651865 0.735622 0.826249 S\n0.764378 0.151865 0.576249 S\n0.235622 0.848135 0.076249 S\n0.735622 0.651865 0.173751 S\n0.264378 0.348135 0.673751 S\n0.151865 0.764378 0.423751 S\n0.848135 0.235622 0.923751 S\n0.610863 0.183497 0.261475 S\n0.389137 0.816503 0.761475 S\n0.683497 0.889137 0.511475 S\n0.316503 0.110863 0.011475 S\n0.816503 0.389137 0.238525 S\n0.183497 0.610863 0.738525 S\n0.889137 0.683497 0.488525 S\n0.110863 0.316503 0.988525 S\n0.493244 0.389878 0.358921 N\n0.506756 0.610122 0.858921 N\n0.889878 0.006756 0.608921 N\n0.110122 0.993244 0.108921 N\n0.610122 0.506756 0.141079 N\n0.389878 0.493244 0.641079 N\n0.006756 0.889878 0.391079 N\n0.993244 0.110122 0.891079 N\n0.477630 0.892748 0.375037 N\n0.522370 0.107252 0.875037 N\n0.392748 0.022370 0.625037 N\n0.607252 0.977630 0.125037 N\n0.107252 0.522370 0.124963 N\n0.892748 0.477630 0.624963 N\n0.022370 0.392748 0.374963 N\n0.977630 0.607252 0.874963 N\n0.652056 0.237399 0.084583 N\n0.347944 0.762601 0.584583 N\n0.737399 0.847944 0.334583 N\n0.262601 0.152056 0.834583 N\n0.762601 0.347944 0.415417 N\n0.237399 0.652056 0.915417 N\n0.847944 0.737399 0.665417 N\n0.152056 0.262601 0.165417 N\n0.398102 0.812186 0.256178 N\n0.601898 0.187814 0.756178 N\n0.312186 0.101898 0.506178 N\n0.687814 0.898102 0.006178 N\n0.187814 0.601898 0.243822 N\n0.812186 0.398102 0.743822 N\n0.101898 0.312186 0.493822 N\n0.898102 0.687814 0.993822 N\n0.497537 0.272054 0.130801 N\n0.502463 0.727946 0.630801 N\n0.772054 0.002463 0.380801 N\n0.227946 0.997537 0.880801 N\n0.727946 0.502463 0.369199 N\n0.272054 0.497537 0.869199 N\n0.002463 0.772054 0.619199 N\n0.997537 0.227946 0.119199 N\n0.340606 0.447810 0.382976 N\n0.659394 0.552190 0.882976 N\n0.947810 0.159394 0.632976 N\n0.052190 0.840606 0.132976 N\n0.552190 0.659394 0.117024 N\n0.447810 0.340606 0.617024 N\n0.159394 0.947810 0.367024 N\n0.840606 0.052190 0.867024 N\n0.531841 0.350033 0.910534 Cl\n0.468159 0.649967 0.410534 Cl\n0.850033 0.968159 0.160534 Cl\n0.149967 0.031841 0.660534 Cl\n0.649967 0.468159 0.589466 Cl\n0.350033 0.531841 0.089466 Cl\n0.968159 0.850033 0.839466 Cl\n0.031841 0.149967 0.339466 Cl\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N-S",
"density": 1.6234291994726844,
"density_atomic": 0.07764793231659214,
"volume": 2678.7577440172695,
"volume_molar": 7.755700094428868,
"formula_full": "Cu8 H96 C24 S24 N48 Cl8",
"formula_reduced": "CuH12C3S3N6Cl",
"formula_anonymous": "ABC3D3E6F12",
"energy": -1185.52114635,
"energy_per_atom": -5.699620895913461,
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"energy_uncorrected": -1151.20914635,
"band_gap": 2.7636000000000003,
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"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:49.216000Z",
"spacegroup": 96
},
{
"id": "mp-1199974",
"created_at": "2022-09-04T14:42:04.521778Z",
"structure_string": "Al24 Pb40 F152\n1.0\n0.000000 0.000000 7.311965\n20.479415 0.000000 -0.000000\n-0.000000 20.479415 0.000000\nAl Pb F\n24 40 152\ndirect\n0.757156 0.750000 0.750000 Al\n0.242844 0.250000 0.250000 Al\n0.251969 0.750000 0.750000 Al\n0.748031 0.250000 0.250000 Al\n0.746866 0.250000 0.750000 Al\n0.746866 0.750000 0.250000 Al\n0.253134 0.750000 0.250000 Al\n0.253134 0.250000 0.750000 Al\n0.990812 0.833080 0.508529 Al\n0.990812 0.666920 0.991471 Al\n0.990812 0.508529 0.666920 Al\n0.990812 0.991471 0.833080 Al\n0.009188 0.166920 0.491471 Al\n0.009188 0.333080 0.008529 Al\n0.009188 0.491471 0.333080 Al\n0.009188 0.008529 0.166920 Al\n0.505641 0.991213 0.334725 Al\n0.505641 0.508787 0.165275 Al\n0.505641 0.334725 0.508787 Al\n0.505641 0.165275 0.991213 Al\n0.494359 0.008787 0.665275 Al\n0.494359 0.491213 0.834725 Al\n0.494359 0.665275 0.491213 Al\n0.494359 0.834725 0.008787 Al\n0.988768 0.914551 0.673251 Pb\n0.988768 0.585449 0.826749 Pb\n0.988768 0.673251 0.585449 Pb\n0.988768 0.826749 0.914551 Pb\n0.011232 0.085449 0.326749 Pb\n0.011232 0.414551 0.173251 Pb\n0.011232 0.326749 0.414551 Pb\n0.011232 0.173251 0.085449 Pb\n0.493865 0.826269 0.609990 Pb\n0.493865 0.673731 0.890010 Pb\n0.493865 0.609990 0.673731 Pb\n0.493865 0.890010 0.826269 Pb\n0.506135 0.173731 0.390010 Pb\n0.506135 0.326269 0.109990 Pb\n0.506135 0.390010 0.326269 Pb\n0.506135 0.109990 0.173731 Pb\n0.997643 0.111479 0.668903 Pb\n0.997643 0.388521 0.831097 Pb\n0.997643 0.668903 0.388521 Pb\n0.997643 0.831097 0.111479 Pb\n0.002357 0.888521 0.331097 Pb\n0.002357 0.611479 0.168903 Pb\n0.002357 0.331097 0.611479 Pb\n0.002357 0.168903 0.888521 Pb\n0.505533 0.829232 0.411459 Pb\n0.505533 0.670768 0.088541 Pb\n0.505533 0.411459 0.670768 Pb\n0.505533 0.088541 0.829232 Pb\n0.494467 0.170768 0.588541 Pb\n0.494467 0.329232 0.911459 Pb\n0.494467 0.588541 0.329232 Pb\n0.494467 0.911459 0.170768 Pb\n0.754218 0.017799 0.492609 Pb\n0.754218 0.482201 0.007391 Pb\n0.754218 0.492609 0.482201 Pb\n0.754218 0.007391 0.017799 Pb\n0.245782 0.982201 0.507391 Pb\n0.245782 0.517799 0.992609 Pb\n0.245782 0.507391 0.517799 Pb\n0.245782 0.992609 0.982201 Pb\n0.004919 0.750000 0.750000 F\n0.995081 0.250000 0.250000 F\n0.504222 0.750000 0.750000 F\n0.495778 0.250000 0.250000 F\n0.749906 0.830130 0.712768 F\n0.749906 0.669870 0.787232 F\n0.749906 0.712768 0.669870 F\n0.749906 0.787232 0.830130 F\n0.250094 0.169870 0.287232 F\n0.250094 0.330130 0.212768 F\n0.250094 0.287232 0.330130 F\n0.250094 0.212768 0.169870 F\n0.259489 0.666643 0.781211 F\n0.259489 0.833357 0.718789 F\n0.259489 0.781211 0.833357 F\n0.259489 0.718789 0.666643 F\n0.740511 0.333357 0.218789 F\n0.740511 0.166643 0.281211 F\n0.740511 0.218789 0.166643 F\n0.740511 0.281211 0.333357 F\n0.000000 0.250000 0.750000 F\n0.000000 0.750000 0.250000 F\n0.753262 0.782386 0.331966 F\n0.753262 0.717614 0.168034 F\n0.753262 0.331966 0.717614 F\n0.753262 0.168034 0.782386 F\n0.246738 0.217614 0.668034 F\n0.246738 0.282386 0.831966 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F\n0.173512 0.347147 0.943286 F\n0.173512 0.556714 0.347147 F\n0.173512 0.943286 0.152853 F\n0.817027 0.809459 0.566919 F\n0.817027 0.690541 0.933081 F\n0.817027 0.566919 0.690541 F\n0.817027 0.933081 0.809459 F\n0.182973 0.190541 0.433081 F\n0.182973 0.309459 0.066919 F\n0.182973 0.433081 0.309459 F\n0.182973 0.066919 0.190541 F\n0.022134 0.747250 0.486629 F\n0.022134 0.752750 0.013371 F\n0.022134 0.486629 0.752750 F\n0.022134 0.013371 0.747250 F\n0.977866 0.252750 0.513371 F\n0.977866 0.247250 0.986629 F\n0.977866 0.513371 0.247250 F\n0.977866 0.986629 0.252750 F\n0.959125 0.918750 0.533570 F\n0.959125 0.581250 0.966430 F\n0.959125 0.533570 0.581250 F\n0.959125 0.966430 0.918750 F\n0.040875 0.081250 0.466430 F\n0.040875 0.418750 0.033570 F\n0.040875 0.466430 0.418750 F\n0.040875 0.033570 0.081250 F\n0.485155 0.971277 0.422612 F\n0.485155 0.528723 0.077388 F\n0.485155 0.422612 0.528723 F\n0.485155 0.077388 0.971277 F\n0.514845 0.028723 0.577388 F\n0.514845 0.471277 0.922612 F\n0.514845 0.577388 0.471277 F\n0.514845 0.922612 0.028723 F\n0.680874 0.051670 0.359744 F\n0.680874 0.448330 0.140256 F\n0.680874 0.359744 0.448330 F\n0.680874 0.140256 0.051670 F\n0.319126 0.948330 0.640256 F\n0.319126 0.551670 0.859744 F\n0.319126 0.640256 0.551670 F\n0.319126 0.859744 0.948330 F\n0.336161 0.055482 0.346019 F\n0.336161 0.444518 0.153981 F\n0.336161 0.346019 0.444518 F\n0.336161 0.153981 0.055482 F\n0.663839 0.944518 0.653981 F\n0.663839 0.555482 0.846019 F\n0.663839 0.653981 0.555482 F\n0.663839 0.846019 0.944518 F\n0.333971 0.929536 0.317215 F\n0.333971 0.570464 0.182785 F\n0.333971 0.317215 0.570464 F\n0.333971 0.182785 0.929536 F\n0.666029 0.070464 0.682785 F\n0.666029 0.429536 0.817215 F\n0.666029 0.682785 0.429536 F\n0.666029 0.817215 0.070464 F\n0.675938 0.925972 0.330970 F\n0.675938 0.574028 0.169030 F\n0.675938 0.330970 0.574028 F\n0.675938 0.169030 0.925972 F\n0.324062 0.074028 0.669030 F\n0.324062 0.425972 0.830970 F\n0.324062 0.669030 0.425972 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"nsites": 216,
"nelements": 3,
"elements": [
"Al",
"Pb",
"F"
],
"chemical_system": "Al-F-Pb",
"density": 6.402051029414362,
"density_atomic": 0.07043435692048923,
"volume": 3066.685200857793,
"volume_molar": 8.550004604710418,
"formula_full": "Al24 Pb40 F152",
"formula_reduced": "Al3Pb5F19",
"formula_anonymous": "A3B5C19",
"energy": -1222.093467,
"energy_per_atom": -5.657840125,
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"energy_uncorrected": -1151.869467,
"band_gap": 5.1029,
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"total_magnetization": 1e-06,
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"updated_at": "2021-11-28T01:35:31.462000Z",
"spacegroup": 85
},
{
"id": "mp-1247639",
"created_at": "2022-09-04T14:48:08.339823Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O92\n1.0\n10.955165 -0.003714 -0.037094\n-0.005060 15.464918 -0.016137\n-0.036422 -0.011323 10.835661\nSr Ca Ti Mn O\n4 28 12 20 92\ndirect\n0.007911 0.121282 0.504167 Sr\n0.499078 0.380037 0.995189 Sr\n0.242201 0.384649 0.254042 Sr\n0.249599 0.119616 0.264987 Sr\n0.012027 0.117412 0.995816 Ca\n0.020104 0.625915 0.498811 Ca\n0.013378 0.626487 0.994294 Ca\n0.530556 0.131812 0.507342 Ca\n0.538077 0.122488 0.972202 Ca\n0.526136 0.624645 0.497636 Ca\n0.526531 0.625790 0.994268 Ca\n0.482057 0.384426 0.508817 Ca\n0.488082 0.870371 0.996960 Ca\n0.484143 0.863982 0.513748 Ca\n0.965892 0.387649 0.998598 Ca\n0.974263 0.382227 0.505918 Ca\n0.972949 0.868666 0.002998 Ca\n0.968741 0.868503 0.505194 Ca\n0.226759 0.384749 0.734823 Ca\n0.229717 0.871211 0.247099 Ca\n0.230719 0.865571 0.748254 Ca\n0.732129 0.385521 0.245601 Ca\n0.724526 0.379734 0.745818 Ca\n0.730538 0.865761 0.247375 Ca\n0.725157 0.871180 0.744405 Ca\n0.279096 0.117427 0.738945 Ca\n0.276842 0.626849 0.261479 Ca\n0.272923 0.625612 0.751641 Ca\n0.771649 0.118223 0.251318 Ca\n0.766382 0.125622 0.753395 Ca\n0.763334 0.624917 0.251657 Ca\n0.771037 0.625522 0.755401 Ca\n0.994364 0.993879 0.247935 Ti\n0.988236 0.996267 0.757277 Ti\n0.997884 0.502647 0.250650 Ti\n0.250892 0.994873 0.994328 Ti\n0.233365 0.989996 0.513894 Ti\n0.249328 0.506296 0.004144 Ti\n0.255800 0.244714 0.963446 Ti\n0.246935 0.254970 0.505954 Ti\n0.250970 0.747680 0.002719 Ti\n0.985456 0.251475 0.266821 Ti\n0.988650 0.253181 0.750960 Ti\n0.998678 0.747854 0.251404 Ti\n0.999911 0.502037 0.749076 Mn\n0.508492 0.986916 0.242702 Mn\n0.503020 0.998330 0.748985 Mn\n0.501898 0.505824 0.251626 Mn\n0.500255 0.502730 0.747532 Mn\n0.251656 0.505396 0.501619 Mn\n0.748275 0.997153 0.998285 Mn\n0.743594 0.999473 0.499642 Mn\n0.748672 0.502862 0.999417 Mn\n0.750241 0.501674 0.502178 Mn\n0.252551 0.748188 0.500005 Mn\n0.751640 0.248904 0.000959 Mn\n0.746413 0.252079 0.502333 Mn\n0.748640 0.750475 0.999530 Mn\n0.749876 0.748088 0.501907 Mn\n0.000485 0.748825 0.750032 Mn\n0.518917 0.257240 0.264777 Mn\n0.504945 0.250813 0.744286 Mn\n0.500529 0.748666 0.252898 Mn\n0.501832 0.747571 0.751267 Mn\n0.103231 0.265243 0.597813 O\n0.108182 0.771059 0.105232 O\n0.106302 0.771900 0.603953 O\n0.592982 0.252988 0.107650 O\n0.602343 0.268665 0.593891 O\n0.605617 0.771816 0.106852 O\n0.607907 0.766689 0.607716 O\n0.397541 0.221687 0.374494 O\n0.403288 0.228773 0.898374 O\n0.396285 0.725522 0.396954 O\n0.394646 0.731542 0.894841 O\n0.892749 0.234320 0.397832 O\n0.901391 0.233778 0.898848 O\n0.894035 0.732239 0.395393 O\n0.897146 0.731891 0.895925 O\n0.144250 0.242460 0.344940 O\n0.149839 0.229452 0.838747 O\n0.146208 0.732156 0.354843 O\n0.145901 0.731259 0.854669 O\n0.655202 0.221451 0.355179 O\n0.651268 0.231120 0.855874 O\n0.646114 0.728616 0.354278 O\n0.645461 0.729087 0.855121 O\n0.350149 0.263281 0.642545 O\n0.356262 0.769495 0.144797 O\n0.355766 0.769024 0.645004 O\n0.865141 0.272238 0.141329 O\n0.853412 0.271137 0.647665 O\n0.856977 0.769568 0.143113 O\n0.857381 0.771972 0.646517 O\n0.360988 0.491843 0.139203 O\n0.355022 0.483843 0.643756 O\n0.356379 0.992401 0.155850 O\n0.357318 0.981448 0.641947 O\n0.857313 0.482684 0.142211 O\n0.856524 0.477537 0.646277 O\n0.853679 0.978846 0.143254 O\n0.855144 0.980375 0.644003 O\n0.141174 0.006863 0.362020 O\n0.146506 0.022752 0.859959 O\n0.145313 0.519714 0.356581 O\n0.146282 0.515974 0.853897 O\n0.626225 0.029476 0.358020 O\n0.648850 0.019828 0.849294 O\n0.647084 0.519905 0.355205 O\n0.643497 0.520069 0.855086 O\n0.394241 0.021703 0.895155 O\n0.395177 0.521453 0.393807 O\n0.390309 0.514658 0.890833 O\n0.883510 0.016370 0.387328 O\n0.894962 0.013864 0.897223 O\n0.895086 0.517169 0.395084 O\n0.897101 0.518110 0.896482 O\n0.105414 0.484787 0.103670 O\n0.103911 0.480605 0.606933 O\n0.107549 0.983479 0.105862 O\n0.103235 0.975910 0.610365 O\n0.613541 0.486644 0.110670 O\n0.606939 0.482634 0.604280 O\n0.604518 0.985626 0.094711 O\n0.599780 0.980177 0.599778 O\n0.008623 0.375504 0.276311 O\n0.012704 0.375608 0.785819 O\n0.007024 0.874308 0.284314 O\n0.012237 0.873784 0.789042 O\n0.497142 0.379424 0.280637 O\n0.507452 0.375315 0.771459 O\n0.507176 0.872007 0.298453 O\n0.508605 0.874434 0.784888 O\n0.495146 0.125191 0.716647 O\n0.492723 0.627356 0.209752 O\n0.489006 0.624772 0.712998 O\n0.998228 0.127746 0.216422 O\n0.987582 0.123489 0.725435 O\n0.990801 0.625955 0.213322 O\n0.987761 0.625109 0.710653 O\n0.227087 0.147586 0.053005 O\n0.252790 0.117384 0.517901 O\n0.237238 0.626024 0.037487 O\n0.235171 0.626937 0.540126 O\n0.749092 0.122608 0.036498 O\n0.746434 0.126513 0.540832 O\n0.744030 0.627194 0.036319 O\n0.743923 0.623877 0.539588 O\n0.264030 0.374733 0.475300 O\n0.250736 0.359710 0.007816 O\n0.271014 0.876116 0.459396 O\n0.263311 0.878273 0.966097 O\n0.757968 0.375653 0.460081 O\n0.749387 0.375768 0.966350 O\n0.754209 0.874076 0.462672 O\n0.756101 0.874280 0.960348 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
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"Ca",
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"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.177007499544505,
"density_atomic": 0.08497831393812087,
"volume": 1835.7624759841126,
"volume_molar": 7.086679507886183,
"formula_full": "Sr4 Ca28 Ti12 Mn20 O92",
"formula_reduced": "SrCa7Ti3Mn5O23",
"formula_anonymous": "AB3C5D7E23",
"energy": -1248.49985897,
"energy_per_atom": -8.003204224166668,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1151.93585897,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 68.0001789,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.107000Z",
"spacegroup": 1
},
{
"id": "mp-651710",
"created_at": "2022-09-04T14:46:06.024131Z",
"structure_string": "Ce40 Ti22 S88 O12\n1.0\n10.311134 0.000000 0.000000\n0.000000 14.155260 0.000000\n0.000000 0.000000 22.441072\nCe Ti S O\n40 22 88 12\ndirect\n0.668948 0.945688 0.469262 Ce\n0.381420 0.750000 0.531890 Ce\n0.951113 0.040192 0.160741 Ce\n0.933640 0.750000 0.968749 Ce\n0.636306 0.536814 0.835123 Ce\n0.066360 0.250000 0.468749 Ce\n0.363694 0.036814 0.164877 Ce\n0.632274 0.250000 0.660423 Ce\n0.636306 0.963186 0.664877 Ce\n0.955571 0.750000 0.341067 Ce\n0.618580 0.250000 0.468110 Ce\n0.951113 0.459808 0.339259 Ce\n0.636306 0.963186 0.835123 Ce\n0.632274 0.250000 0.839577 Ce\n0.618580 0.250000 0.031890 Ce\n0.636306 0.536814 0.664877 Ce\n0.363694 0.463186 0.335123 Ce\n0.933640 0.750000 0.531251 Ce\n0.381420 0.750000 0.968110 Ce\n0.367726 0.750000 0.160423 Ce\n0.668948 0.945688 0.030738 Ce\n0.066360 0.250000 0.031251 Ce\n0.331052 0.054312 0.530738 Ce\n0.048887 0.540192 0.839259 Ce\n0.668948 0.554312 0.469262 Ce\n0.331052 0.445688 0.969262 Ce\n0.044429 0.250000 0.841067 Ce\n0.951113 0.040192 0.339259 Ce\n0.367726 0.750000 0.339577 Ce\n0.048887 0.959808 0.660741 Ce\n0.048887 0.959808 0.839259 Ce\n0.951113 0.459808 0.160741 Ce\n0.363694 0.463186 0.164877 Ce\n0.955571 0.750000 0.158933 Ce\n0.044429 0.250000 0.658933 Ce\n0.331052 0.445688 0.530738 Ce\n0.363694 0.036814 0.335123 Ce\n0.048887 0.540192 0.660741 Ce\n0.668948 0.554312 0.030738 Ce\n0.331052 0.054312 0.969262 Ce\n0.333677 0.133974 0.750000 Ti\n0.845351 0.116371 0.562237 Ti\n0.337638 0.901746 0.750000 Ti\n0.154649 0.883629 0.437763 Ti\n0.154649 0.616371 0.437763 Ti\n0.860586 0.250000 0.250000 Ti\n0.845351 0.116371 0.937763 Ti\n0.662362 0.401746 0.250000 Ti\n0.662362 0.098254 0.250000 Ti\n0.139414 0.750000 0.750000 Ti\n0.541436 0.750000 0.750000 Ti\n0.337638 0.598254 0.750000 Ti\n0.458564 0.250000 0.250000 Ti\n0.845351 0.383629 0.937763 Ti\n0.333677 0.366026 0.750000 Ti\n0.839097 0.750000 0.750000 Ti\n0.154649 0.616371 0.062237 Ti\n0.160903 0.250000 0.250000 Ti\n0.666323 0.633974 0.250000 Ti\n0.845351 0.383629 0.562237 Ti\n0.666323 0.866026 0.250000 Ti\n0.154649 0.883629 0.062237 Ti\n0.571076 0.115628 0.750000 S\n0.320878 0.250000 0.333315 S\n0.502534 0.909882 0.934196 S\n0.916176 0.613623 0.428839 S\n0.396772 0.879481 0.430646 S\n0.163550 0.436241 0.424593 S\n0.497466 0.409882 0.065804 S\n0.916176 0.613623 0.071161 S\n0.160819 0.618299 0.171165 S\n0.836411 0.380913 0.047709 S\n0.160819 0.881701 0.328835 S\n0.916176 0.886377 0.428839 S\n0.661911 0.250000 0.318802 S\n0.155754 0.422761 0.250000 S\n0.396772 0.620519 0.069354 S\n0.899362 0.884682 0.250000 S\n0.836450 0.936241 0.924593 S\n0.836411 0.380913 0.452291 S\n0.396772 0.620519 0.430646 S\n0.160819 0.618299 0.328835 S\n0.502534 0.590118 0.934196 S\n0.333413 0.490547 0.668561 S\n0.327679 0.250000 0.509650 S\n0.163588 0.880913 0.952291 S\n0.839181 0.118299 0.828835 S\n0.666587 0.990547 0.168561 S\n0.836411 0.119087 0.047709 S\n0.497466 0.090118 0.065804 S\n0.672321 0.750000 0.490350 S\n0.100638 0.384682 0.750000 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"elements": [
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"S",
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],
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"density": 4.90311145866173,
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"formula_full": "Ce40 Ti22 S88 O12",
"formula_reduced": "Ce20Ti11(S22O3)2",
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"energy": -1204.80428138,
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"updated_at": "2021-11-28T01:37:25.605000Z",
"spacegroup": 59
},
{
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"created_at": "2022-09-04T14:45:52.887470Z",
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"elements": [
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],
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"updated_at": "2021-11-28T01:37:10.961000Z",
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},
{
"id": "mp-1080284",
"created_at": "2022-09-04T14:48:00.258150Z",
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},
{
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{
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}