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{
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{
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"nsites": 144,
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"elements": [
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"H",
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],
"chemical_system": "Cl-Cr-H-N-Na-O",
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"formula_full": "Na4 Cr4 H88 N24 Cl16 O8",
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"updated_at": "2021-11-28T01:37:29.466000Z",
"spacegroup": 19
},
{
"id": "mp-1099795",
"created_at": "2022-09-04T14:41:15.698015Z",
"structure_string": "Ba28 Sr4 Cu32 O80\n1.0\n-0.002326 -0.002437 11.356433\n11.344137 -0.001720 -0.002094\n-5.673051 16.979202 -5.679920\nBa Sr Cu O\n28 4 32 80\ndirect\n0.306968 0.055889 0.112583 Ba\n0.307796 0.057896 0.616090 Ba\n0.306631 0.554111 0.112120 Ba\n0.805364 0.056156 0.112810 Ba\n0.807104 0.058003 0.614852 Ba\n0.805459 0.554146 0.112395 Ba\n0.806669 0.555434 0.613600 Ba\n0.194240 0.443898 0.388603 Ba\n0.192731 0.442007 0.884476 Ba\n0.194676 0.947368 0.389348 Ba\n0.192716 0.943795 0.885274 Ba\n0.694330 0.443859 0.388453 Ba\n0.691958 0.442776 0.884524 Ba\n0.694096 0.946997 0.388627 Ba\n0.692051 0.943094 0.885720 Ba\n0.056367 0.307847 0.113007 Ba\n0.056512 0.807358 0.113469 Ba\n0.057094 0.806205 0.613576 Ba\n0.556120 0.307377 0.112740 Ba\n0.556002 0.807319 0.112752 Ba\n0.556273 0.807289 0.613627 Ba\n0.443463 0.193628 0.388164 Ba\n0.442988 0.692376 0.387839 Ba\n0.443451 0.692208 0.885760 Ba\n0.945012 0.193921 0.388480 Ba\n0.942935 0.192784 0.886459 Ba\n0.944593 0.692472 0.388113 Ba\n0.943887 0.693089 0.886937 Ba\n0.306285 0.554783 0.607463 Sr\n0.055799 0.302483 0.606689 Sr\n0.554028 0.301377 0.606286 Sr\n0.448763 0.198443 0.892674 Sr\n0.000387 0.999500 0.999064 Cu\n0.002997 0.002603 0.504163 Cu\n0.000448 0.499510 0.999136 Cu\n0.005901 0.503141 0.507722 Cu\n0.498421 0.998174 0.995593 Cu\n0.502278 0.002178 0.503477 Cu\n0.499914 0.498974 0.998098 Cu\n0.504321 0.503326 0.508018 Cu\n0.249889 0.247902 0.996067 Cu\n0.256840 0.255638 0.510650 Cu\n0.250913 0.749134 0.999388 Cu\n0.252216 0.751163 0.502810 Cu\n0.748267 0.247777 0.995532 Cu\n0.755421 0.253753 0.507676 Cu\n0.750806 0.749422 0.000052 Cu\n0.751756 0.751006 0.502029 Cu\n0.115727 0.098160 0.250153 Cu\n0.118660 0.101103 0.750001 Cu\n0.115890 0.597930 0.250488 Cu\n0.115554 0.589295 0.746481 Cu\n0.615799 0.098469 0.250218 Cu\n0.612777 0.101773 0.752036 Cu\n0.615839 0.597741 0.250591 Cu\n0.607245 0.587764 0.744461 Cu\n0.365680 0.401667 0.250368 Cu\n0.360049 0.402287 0.744614 Cu\n0.365641 0.902384 0.250334 Cu\n0.366008 0.904983 0.751849 Cu\n0.865788 0.401725 0.250339 Cu\n0.861024 0.403189 0.746589 Cu\n0.865421 0.902467 0.250252 Cu\n0.864726 0.904584 0.749793 Cu\n0.123912 0.129509 0.502890 O\n0.123612 0.124710 0.997529 O\n0.128390 0.624568 0.502078 O\n0.123022 0.624602 0.997820 O\n0.623260 0.128860 0.502459 O\n0.619404 0.125555 0.994857 O\n0.623772 0.625448 0.499531 O\n0.622363 0.623558 0.997054 O\n0.124370 0.374242 0.999752 O\n0.130642 0.378859 0.508916 O\n0.125064 0.874281 0.000940 O\n0.126056 0.875813 0.503461 O\n0.620302 0.372221 0.997894 O\n0.625276 0.374647 0.505880 O\n0.624881 0.874341 0.000422 O\n0.625030 0.876471 0.502591 O\n0.377952 0.127703 0.502353 O\n0.374598 0.124051 0.994436 O\n0.372265 0.623225 0.501534 O\n0.373022 0.621726 0.996867 O\n0.877538 0.127052 0.501770 O\n0.872728 0.122809 0.997632 O\n0.874207 0.623429 0.499688 O\n0.872756 0.623258 0.997787 O\n0.376316 0.373379 0.997872 O\n0.378722 0.380093 0.508624 O\n0.373770 0.876525 0.000538 O\n0.375694 0.878222 0.503791 O\n0.874340 0.376853 0.000555 O\n0.880876 0.376659 0.506181 O\n0.873701 0.876292 0.000996 O\n0.875585 0.878304 0.502944 O\n0.074201 0.085486 0.145249 O\n0.074619 0.096371 0.646148 O\n0.074511 0.584918 0.145485 O\n0.080000 0.580023 0.641926 O\n0.573894 0.086029 0.145489 O\n0.572671 0.096413 0.648215 O\n0.574212 0.584731 0.145683 O\n0.566251 0.579698 0.639209 O\n0.428805 0.413610 0.354961 O\n0.425672 0.406174 0.848072 O\n0.429239 0.915083 0.355159 O\n0.429317 0.916961 0.856991 O\n0.929937 0.413693 0.354901 O\n0.923587 0.414007 0.851257 O\n0.929545 0.915020 0.354973 O\n0.927823 0.915122 0.854175 O\n0.324403 0.309817 0.145439 O\n0.326518 0.309666 0.638941 O\n0.324287 0.809146 0.145541 O\n0.328453 0.804276 0.648857 O\n0.823263 0.309919 0.145390 O\n0.827602 0.310285 0.641279 O\n0.823722 0.809056 0.145516 O\n0.823455 0.809771 0.645438 O\n0.178840 0.190816 0.354683 O\n0.188089 0.188769 0.855695 O\n0.179093 0.691163 0.355325 O\n0.179550 0.684790 0.850729 O\n0.679516 0.190752 0.355060 O\n0.677167 0.191135 0.858523 O\n0.679545 0.691424 0.355324 O\n0.675002 0.682337 0.848564 O\n0.465644 0.036989 0.250463 O\n0.462691 0.047900 0.757476 O\n0.465578 0.536464 0.250354 O\n0.449643 0.543765 0.742983 O\n0.965470 0.036768 0.250158 O\n0.969016 0.036385 0.750370 O\n0.965503 0.536307 0.250106 O\n0.963179 0.539028 0.750156 O\n0.215568 0.463621 0.250940 O\n0.202116 0.443385 0.741560 O\n0.215573 0.964183 0.250796 O\n0.213910 0.963001 0.747208 O\n0.715636 0.463697 0.250852 O\n0.701715 0.447610 0.739723 O\n0.714971 0.963711 0.250142 O\n0.714611 0.968346 0.749324 O\n",
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],
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"formula_full": "Ba28 Sr4 Cu32 O80",
"formula_reduced": "Ba7Sr(Cu2O5)4",
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},
{
"id": "mp-1076540",
"created_at": "2022-09-04T14:39:10.497379Z",
"structure_string": "K12 Na20 V4 Mo28 O80\n1.0\n0.010670 0.049284 11.434380\n11.731429 -0.014608 0.011101\n-5.890868 15.113489 -5.654259\nK Na V Mo O\n12 20 4 28 80\ndirect\n0.305193 0.065747 0.109623 K\n0.305384 0.563807 0.110588 K\n0.802882 0.064930 0.109650 K\n0.802536 0.564885 0.109577 K\n0.200921 0.933677 0.395220 K\n0.191219 0.922910 0.879031 K\n0.688624 0.427930 0.879257 K\n0.055683 0.295690 0.110782 K\n0.051671 0.793231 0.108136 K\n0.555680 0.294463 0.110043 K\n0.554741 0.795173 0.108540 K\n0.942729 0.702353 0.879691 K\n0.297464 0.071850 0.607979 Na\n0.308023 0.569364 0.609914 Na\n0.802107 0.067671 0.604113 Na\n0.809044 0.567685 0.603537 Na\n0.199845 0.437213 0.405214 Na\n0.198961 0.430593 0.888402 Na\n0.698286 0.436374 0.403692 Na\n0.699476 0.935243 0.402537 Na\n0.697521 0.929606 0.892567 Na\n0.057674 0.289682 0.607885 Na\n0.057167 0.784258 0.605696 Na\n0.553083 0.289430 0.604461 Na\n0.550253 0.783071 0.603788 Na\n0.448861 0.217756 0.404164 Na\n0.441925 0.211100 0.890954 Na\n0.447891 0.717732 0.403757 Na\n0.449074 0.708145 0.888568 Na\n0.949874 0.218009 0.404067 Na\n0.945513 0.212126 0.892734 Na\n0.949362 0.716705 0.403574 Na\n0.105878 0.579553 0.742531 V\n0.595992 0.588590 0.744182 V\n0.350935 0.411914 0.747638 V\n0.348542 0.909391 0.744030 V\n0.003628 0.998005 0.994131 Mo\n0.011530 0.001514 0.503277 Mo\n0.003002 0.494733 0.993246 Mo\n0.013222 0.500654 0.503352 Mo\n0.499920 0.994694 0.989616 Mo\n0.512937 0.002684 0.503709 Mo\n0.500581 0.495632 0.992148 Mo\n0.512682 0.501465 0.504369 Mo\n0.253299 0.248007 0.993283 Mo\n0.262458 0.254740 0.505690 Mo\n0.252076 0.743822 0.991661 Mo\n0.262983 0.751649 0.505153 Mo\n0.752283 0.245037 0.991853 Mo\n0.762722 0.249808 0.500935 Mo\n0.750952 0.746900 0.992271 Mo\n0.762925 0.751213 0.502461 Mo\n0.097246 0.103711 0.258147 Mo\n0.095055 0.089165 0.745872 Mo\n0.097022 0.591841 0.257500 Mo\n0.599606 0.100638 0.257811 Mo\n0.588720 0.083269 0.743818 Mo\n0.598066 0.598035 0.258405 Mo\n0.350021 0.410750 0.260486 Mo\n0.353076 0.910475 0.253859 Mo\n0.847909 0.409967 0.259529 Mo\n0.850012 0.407253 0.741286 Mo\n0.845988 0.911477 0.258869 Mo\n0.837247 0.910088 0.743696 Mo\n0.126813 0.124805 0.489378 O\n0.120831 0.119582 0.981740 O\n0.128553 0.618552 0.487851 O\n0.123358 0.612158 0.981409 O\n0.626536 0.117664 0.482208 O\n0.618353 0.110839 0.973923 O\n0.628181 0.620089 0.486934 O\n0.618524 0.619000 0.981907 O\n0.132361 0.376150 0.003211 O\n0.147021 0.387176 0.521917 O\n0.133263 0.876319 0.006273 O\n0.144238 0.883084 0.521183 O\n0.629222 0.372852 0.001725 O\n0.647647 0.386346 0.522674 O\n0.628527 0.874661 0.998167 O\n0.646563 0.886395 0.521735 O\n0.382037 0.122858 0.491918 O\n0.372900 0.117285 0.980719 O\n0.379448 0.617682 0.489152 O\n0.369253 0.612172 0.976366 O\n0.875318 0.113246 0.480950 O\n0.871052 0.114889 0.979506 O\n0.877272 0.615848 0.483939 O\n0.871037 0.615355 0.983107 O\n0.382133 0.378112 0.003405 O\n0.396392 0.387208 0.522112 O\n0.381449 0.873354 0.000555 O\n0.399287 0.888380 0.525947 O\n0.883955 0.376443 0.005210 O\n0.895865 0.384234 0.519514 O\n0.878591 0.878965 0.002180 O\n0.896151 0.886762 0.522632 O\n0.073615 0.090515 0.138433 O\n0.088096 0.113318 0.639832 O\n0.076599 0.588073 0.141342 O\n0.090294 0.604631 0.643081 O\n0.576263 0.085002 0.137785 O\n0.590452 0.113982 0.642320 O\n0.574689 0.586746 0.139411 O\n0.577522 0.610661 0.643787 O\n0.459480 0.389284 0.364970 O\n0.431475 0.397044 0.851395 O\n0.450767 0.890470 0.362787 O\n0.428237 0.896499 0.848619 O\n0.959108 0.388662 0.363439 O\n0.939344 0.392385 0.852473 O\n0.950857 0.887093 0.362976 O\n0.942415 0.904206 0.854238 O\n0.328344 0.304581 0.141153 O\n0.333284 0.291974 0.645632 O\n0.332383 0.797648 0.137598 O\n0.337490 0.787599 0.644037 O\n0.825300 0.302173 0.140615 O\n0.840086 0.272297 0.637411 O\n0.824067 0.804953 0.139495 O\n0.839435 0.779105 0.641351 O\n0.207243 0.224129 0.365506 O\n0.195982 0.212853 0.854348 O\n0.212450 0.708054 0.365121 O\n0.182049 0.690821 0.850144 O\n0.709057 0.226415 0.361822 O\n0.698537 0.199720 0.852664 O\n0.707332 0.724664 0.362868 O\n0.680549 0.700942 0.850321 O\n0.440171 0.070353 0.269421 O\n0.419189 0.057272 0.746781 O\n0.438297 0.567147 0.269947 O\n0.436284 0.550426 0.747822 O\n0.939638 0.066363 0.269428 O\n0.924798 0.061340 0.747005 O\n0.936217 0.566042 0.268628 O\n0.939806 0.543879 0.732519 O\n0.188374 0.447598 0.270353 O\n0.186525 0.440194 0.744650 O\n0.190118 0.956523 0.253244 O\n0.183153 0.939487 0.733969 O\n0.687212 0.452177 0.269720 O\n0.678987 0.448011 0.733497 O\n0.685024 0.952658 0.268069 O\n0.666096 0.930481 0.745964 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"V",
"Mo",
"O"
],
"chemical_system": "K-Mo-Na-O-V",
"density": 4.171752939609136,
"density_atomic": 0.07094893116957583,
"volume": 2029.6288841310943,
"volume_molar": 8.487993632499432,
"formula_full": "K12 Na20 V4 Mo28 O80",
"formula_reduced": "K3Na5VMo7O20",
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"energy": -1052.95490534,
"energy_per_atom": -7.31218684263889,
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"is_stable": null,
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"formation_energy": null,
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"band_gap": 0.0025000000000003,
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"is_magnetic": true,
"total_magnetization": 58.463509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.930000Z",
"spacegroup": 1
},
{
"id": "mp-1076678",
"created_at": "2022-09-04T14:45:14.615263Z",
"structure_string": "Sr24 Ca8 Co20 Cu12 O80\n1.0\n-0.050973 -0.012345 10.913723\n11.000072 0.011265 -0.050955\n-5.458354 15.708881 -5.447158\nSr Ca Co Cu O\n24 8 20 12 80\ndirect\n0.310910 0.056760 0.613491 Sr\n0.308220 0.559238 0.614955 Sr\n0.804651 0.062519 0.612772 Sr\n0.808882 0.555058 0.615077 Sr\n0.195891 0.438094 0.387990 Sr\n0.194828 0.442149 0.887229 Sr\n0.196750 0.939479 0.387435 Sr\n0.695020 0.438771 0.386333 Sr\n0.696300 0.442177 0.887712 Sr\n0.691190 0.941790 0.386064 Sr\n0.695115 0.940944 0.888578 Sr\n0.055510 0.297061 0.111648 Sr\n0.057308 0.303468 0.613493 Sr\n0.060419 0.807476 0.615241 Sr\n0.557954 0.301395 0.611655 Sr\n0.558074 0.808622 0.115343 Sr\n0.556666 0.805404 0.614154 Sr\n0.444331 0.194461 0.384794 Sr\n0.444603 0.193139 0.887968 Sr\n0.442673 0.696291 0.385208 Sr\n0.444473 0.698032 0.889541 Sr\n0.939884 0.192325 0.382881 Sr\n0.944449 0.194209 0.887080 Sr\n0.945678 0.698967 0.385550 Sr\n0.302433 0.060948 0.106790 Ca\n0.298098 0.565492 0.107553 Ca\n0.798212 0.058498 0.107059 Ca\n0.799567 0.565482 0.107799 Ca\n0.199155 0.939138 0.894354 Ca\n0.055749 0.794032 0.107365 Ca\n0.548594 0.288355 0.107181 Ca\n0.951483 0.707819 0.894043 Ca\n0.003429 0.999205 0.000651 Co\n0.001317 0.999733 0.499515 Co\n0.002711 0.500975 0.000675 Co\n0.002726 0.501240 0.503603 Co\n0.503235 0.000201 0.002756 Co\n0.500343 0.998825 0.499003 Co\n0.503200 0.498497 0.001281 Co\n0.502294 0.499726 0.500185 Co\n0.255799 0.248772 0.003856 Co\n0.256253 0.249866 0.507097 Co\n0.252323 0.754584 0.004586 Co\n0.254185 0.752323 0.505587 Co\n0.754757 0.249586 0.003500 Co\n0.748865 0.247808 0.497396 Co\n0.757277 0.753540 0.004793 Co\n0.754601 0.755710 0.507962 Co\n0.109717 0.087023 0.243412 Co\n0.106191 0.594414 0.245053 Co\n0.606866 0.588668 0.243313 Co\n0.851967 0.401344 0.243561 Co\n0.116790 0.098469 0.752726 Cu\n0.111993 0.607345 0.753820 Cu\n0.607921 0.099097 0.246509 Cu\n0.619497 0.101920 0.752296 Cu\n0.619969 0.602621 0.751315 Cu\n0.359609 0.403722 0.246469 Cu\n0.367063 0.401370 0.752354 Cu\n0.351679 0.904581 0.245262 Cu\n0.360993 0.900787 0.754474 Cu\n0.867640 0.405249 0.753623 Cu\n0.868826 0.899010 0.247124 Cu\n0.870159 0.896566 0.752096 Cu\n0.127174 0.131210 0.495446 O\n0.129219 0.126819 0.993277 O\n0.129319 0.627950 0.494356 O\n0.128286 0.630056 0.991823 O\n0.621625 0.125003 0.494844 O\n0.628995 0.133101 0.998919 O\n0.632496 0.628989 0.494955 O\n0.634079 0.628091 0.995290 O\n0.125530 0.388688 0.010179 O\n0.121193 0.383913 0.504171 O\n0.128385 0.884085 0.010105 O\n0.128491 0.877714 0.504305 O\n0.625160 0.386967 0.014492 O\n0.630891 0.373103 0.504130 O\n0.632714 0.884268 0.010093 O\n0.623889 0.879207 0.504045 O\n0.375423 0.116701 0.494947 O\n0.373800 0.113372 0.994819 O\n0.373163 0.619915 0.494506 O\n0.382612 0.613774 0.999180 O\n0.870156 0.126178 0.496095 O\n0.876681 0.114028 0.995822 O\n0.882463 0.615362 0.493806 O\n0.885323 0.617680 0.996762 O\n0.375885 0.375482 0.013044 O\n0.369788 0.370263 0.503089 O\n0.373486 0.874114 0.007966 O\n0.373319 0.870073 0.503319 O\n0.872191 0.380041 0.013401 O\n0.876571 0.374957 0.502260 O\n0.881541 0.873717 0.010006 O\n0.872833 0.870355 0.502669 O\n0.093345 0.090325 0.138615 O\n0.076000 0.078944 0.637307 O\n0.091832 0.601823 0.140248 O\n0.071501 0.585484 0.637752 O\n0.579073 0.088209 0.133308 O\n0.575954 0.084134 0.637370 O\n0.593377 0.599628 0.141671 O\n0.574098 0.585552 0.636162 O\n0.438535 0.420005 0.362846 O\n0.440884 0.413307 0.867618 O\n0.435056 0.920067 0.361391 O\n0.442468 0.916678 0.869079 O\n0.931956 0.409513 0.352137 O\n0.939249 0.412076 0.866154 O\n0.939642 0.921468 0.363795 O\n0.946852 0.907570 0.865501 O\n0.332110 0.288015 0.135823 O\n0.325032 0.299132 0.636577 O\n0.322576 0.791240 0.133326 O\n0.321765 0.802064 0.638290 O\n0.832409 0.283600 0.140621 O\n0.830834 0.309441 0.639416 O\n0.836744 0.789281 0.135634 O\n0.827047 0.799601 0.636420 O\n0.182457 0.189901 0.350443 O\n0.190887 0.203810 0.865114 O\n0.180897 0.697462 0.353055 O\n0.192023 0.709476 0.866853 O\n0.680967 0.195016 0.362543 O\n0.690106 0.202869 0.867365 O\n0.682920 0.691993 0.350595 O\n0.701321 0.701049 0.864608 O\n0.431637 0.059699 0.238437 O\n0.454262 0.046188 0.751831 O\n0.433624 0.558945 0.237562 O\n0.456649 0.553937 0.753330 O\n0.938945 0.055231 0.236966 O\n0.950759 0.054476 0.749956 O\n0.929427 0.555161 0.237699 O\n0.947496 0.575172 0.761804 O\n0.188547 0.443147 0.247957 O\n0.203521 0.457778 0.751442 O\n0.174293 0.926544 0.240717 O\n0.194825 0.935715 0.761239 O\n0.675932 0.427628 0.238725 O\n0.701591 0.446678 0.749306 O\n0.706465 0.957960 0.250284 O\n0.708163 0.951460 0.752797 O\n",
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"elements": [
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"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 4.970491887384362,
"density_atomic": 0.076361431380555,
"volume": 1885.768736868764,
"volume_molar": 7.886364426549374,
"formula_full": "Sr24 Ca8 Co20 Cu12 O80",
"formula_reduced": "Sr6Ca2Co5Cu3O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -936.23415544,
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"updated_at": "2021-11-28T01:36:59.193000Z",
"spacegroup": 1
},
{
"id": "mp-1099665",
"created_at": "2022-09-04T14:47:15.391283Z",
"structure_string": "Sr16 Ca16 Fe8 Co24 O80\n1.0\n-0.013638 -0.005172 10.787133\n11.237521 -0.001924 -0.014183\n-5.614441 15.635666 -5.393327\nSr Ca Fe Co O\n16 16 8 24 80\ndirect\n0.303999 0.565973 0.609251 Sr\n0.806617 0.062190 0.608888 Sr\n0.809732 0.560078 0.610428 Sr\n0.192884 0.438961 0.382358 Sr\n0.202186 0.437762 0.895715 Sr\n0.693802 0.431396 0.383554 Sr\n0.695601 0.931988 0.382200 Sr\n0.699304 0.941896 0.893604 Sr\n0.054164 0.293968 0.609983 Sr\n0.061951 0.797540 0.609406 Sr\n0.558578 0.296571 0.610767 Sr\n0.554529 0.798752 0.610311 Sr\n0.444332 0.202194 0.383456 Sr\n0.452848 0.205745 0.893166 Sr\n0.940964 0.199051 0.384489 Sr\n0.945510 0.202120 0.894203 Sr\n0.301277 0.067711 0.107225 Ca\n0.303524 0.065401 0.607247 Ca\n0.309335 0.565541 0.111336 Ca\n0.804986 0.069837 0.109016 Ca\n0.803482 0.566582 0.111072 Ca\n0.192884 0.928852 0.387881 Ca\n0.196014 0.932118 0.897136 Ca\n0.696380 0.433198 0.898035 Ca\n0.054757 0.289115 0.108402 Ca\n0.056350 0.792498 0.109859 Ca\n0.551891 0.296004 0.107525 Ca\n0.552502 0.788892 0.107608 Ca\n0.440047 0.702430 0.385825 Ca\n0.443010 0.712848 0.895691 Ca\n0.951609 0.705421 0.387519 Ca\n0.950196 0.715654 0.897408 Ca\n0.115103 0.090855 0.756746 Fe\n0.109227 0.596140 0.754427 Fe\n0.609715 0.593487 0.755999 Fe\n0.360561 0.411331 0.752472 Fe\n0.352234 0.904253 0.246435 Fe\n0.358944 0.910868 0.754844 Fe\n0.857818 0.415354 0.759148 Fe\n0.861437 0.907467 0.751627 Fe\n0.009206 0.001924 0.006344 Co\n0.003940 0.997338 0.496049 Co\n0.005660 0.499950 0.004595 Co\n0.001477 0.498702 0.495936 Co\n0.508941 0.004140 0.006134 Co\n0.499242 0.994547 0.492391 Co\n0.508389 0.503099 0.004037 Co\n0.504972 0.501599 0.501051 Co\n0.256745 0.251258 0.004138 Co\n0.251965 0.247684 0.496940 Co\n0.259665 0.752420 0.007217 Co\n0.254716 0.750751 0.497561 Co\n0.761105 0.258299 0.013645 Co\n0.751731 0.247362 0.498443 Co\n0.758376 0.751303 0.002592 Co\n0.753036 0.745477 0.495328 Co\n0.106561 0.089372 0.247002 Co\n0.105588 0.595417 0.243347 Co\n0.604785 0.087672 0.241750 Co\n0.605222 0.098134 0.748501 Co\n0.608369 0.593287 0.246993 Co\n0.353410 0.406819 0.242199 Co\n0.856402 0.409615 0.246589 Co\n0.859372 0.899580 0.243245 Co\n0.119093 0.111102 0.489349 O\n0.128640 0.119858 0.994510 O\n0.118865 0.624284 0.484088 O\n0.131057 0.632482 0.992297 O\n0.617031 0.113848 0.490501 O\n0.629755 0.132847 0.998187 O\n0.615259 0.612050 0.487341 O\n0.631495 0.629560 0.991087 O\n0.132634 0.388441 0.017070 O\n0.135909 0.368644 0.503864 O\n0.137197 0.883322 0.018816 O\n0.140007 0.878708 0.504718 O\n0.640735 0.387915 0.017839 O\n0.631825 0.370498 0.504346 O\n0.631545 0.888259 0.016919 O\n0.634968 0.864268 0.501417 O\n0.362935 0.123016 0.487400 O\n0.378429 0.110144 0.994701 O\n0.370762 0.624352 0.484674 O\n0.381486 0.621821 0.992093 O\n0.869114 0.120665 0.490850 O\n0.877716 0.119747 0.998200 O\n0.869497 0.625887 0.488397 O\n0.882302 0.611940 0.990629 O\n0.388034 0.385103 0.018244 O\n0.385013 0.387069 0.503618 O\n0.381804 0.877004 0.016474 O\n0.384041 0.885660 0.504022 O\n0.883094 0.382006 0.016966 O\n0.880410 0.377229 0.505430 O\n0.885071 0.877286 0.015585 O\n0.890235 0.882386 0.503053 O\n0.095369 0.105015 0.145582 O\n0.096298 0.092490 0.645798 O\n0.086863 0.603819 0.137619 O\n0.080025 0.594375 0.642218 O\n0.586876 0.107619 0.140108 O\n0.578892 0.089442 0.639026 O\n0.589872 0.606951 0.143136 O\n0.581517 0.591027 0.642251 O\n0.432415 0.400086 0.347708 O\n0.449401 0.402549 0.860937 O\n0.440545 0.898048 0.357186 O\n0.448750 0.902267 0.864674 O\n0.932045 0.404945 0.353426 O\n0.948185 0.402633 0.865843 O\n0.941542 0.898792 0.352527 O\n0.951781 0.897749 0.860615 O\n0.332045 0.290802 0.136683 O\n0.333744 0.292682 0.641275 O\n0.339787 0.780265 0.141372 O\n0.332777 0.795903 0.644975 O\n0.846454 0.290083 0.145245 O\n0.832105 0.300351 0.648207 O\n0.842937 0.783324 0.139037 O\n0.831312 0.795501 0.639091 O\n0.184485 0.200649 0.354739 O\n0.195069 0.206033 0.868384 O\n0.192446 0.706103 0.348860 O\n0.204497 0.714728 0.861390 O\n0.681776 0.192490 0.350572 O\n0.683655 0.210616 0.853985 O\n0.697162 0.696925 0.355813 O\n0.707675 0.711544 0.862892 O\n0.422234 0.055922 0.238648 O\n0.422447 0.065087 0.745687 O\n0.427306 0.568916 0.247579 O\n0.431308 0.574804 0.758770 O\n0.924153 0.057063 0.239234 O\n0.935180 0.064741 0.751882 O\n0.926711 0.570037 0.247309 O\n0.932986 0.574501 0.761883 O\n0.172780 0.434391 0.237760 O\n0.182408 0.438113 0.753033 O\n0.173625 0.927376 0.248051 O\n0.182556 0.933907 0.761607 O\n0.673087 0.430574 0.238743 O\n0.678371 0.436521 0.761136 O\n0.677764 0.928526 0.237619 O\n0.685663 0.942521 0.752906 O\n",
"nsites": 144,
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"elements": [
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"density": 4.543009977832121,
"density_atomic": 0.07599218184640459,
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"formula_full": "Sr16 Ca16 Fe8 Co24 O80",
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"updated_at": "2021-11-28T01:37:59.695000Z",
"spacegroup": 1
},
{
"id": "mp-1238496",
"created_at": "2022-09-04T14:48:23.005377Z",
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"elements": [
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"H",
"S",
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],
"chemical_system": "Al-H-O-S",
"density": 1.7387700298789053,
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"formula_full": "Al8 H72 S4 O60",
"formula_reduced": "Al2H18SO15",
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"energy": -825.95233191,
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"updated_at": "2021-11-28T01:39:41.735000Z",
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},
{
"id": "mp-680498",
"created_at": "2022-09-04T14:41:26.251216Z",
"structure_string": "Rb16 Ta16 P16 S96\n1.0\n18.030596 0.000000 0.000000\n0.000000 14.458827 0.000000\n0.000000 4.639172 15.471773\nRb Ta P S\n16 16 16 96\ndirect\n0.374190 0.053121 0.488903 Rb\n0.625810 0.946879 0.511097 Rb\n0.932401 0.851870 0.455423 Rb\n0.432401 0.648130 0.044577 Rb\n0.484582 0.489006 0.371212 Rb\n0.327576 0.144304 0.022782 Rb\n0.672424 0.855696 0.977218 Rb\n0.984582 0.010994 0.128788 Rb\n0.015418 0.989006 0.871212 Rb\n0.827576 0.355696 0.477218 Rb\n0.874190 0.446879 0.011097 Rb\n0.567599 0.351870 0.955423 Rb\n0.067599 0.148130 0.544577 Rb\n0.515418 0.510994 0.628788 Rb\n0.172424 0.644304 0.522782 Rb\n0.125810 0.553121 0.988903 Rb\n0.387859 0.751830 0.753766 Ta\n0.887859 0.748170 0.746234 Ta\n0.287027 0.292563 0.730632 Ta\n0.877846 0.672299 0.164465 Ta\n0.122154 0.327701 0.835535 Ta\n0.612141 0.248170 0.246234 Ta\n0.723107 0.637166 0.694809 Ta\n0.776893 0.137166 0.194809 Ta\n0.712973 0.707437 0.269368 Ta\n0.276893 0.362834 0.305191 Ta\n0.377846 0.827701 0.335535 Ta\n0.787027 0.207437 0.769368 Ta\n0.112141 0.251830 0.253766 Ta\n0.622154 0.172299 0.664465 Ta\n0.223107 0.862834 0.805191 Ta\n0.212973 0.792563 0.230632 Ta\n0.558662 0.692549 0.832313 P\n0.941338 0.192549 0.332313 P\n0.212421 0.840053 0.015352 P\n0.441338 0.307451 0.167687 P\n0.058662 0.807451 0.667687 P\n0.610370 0.251198 0.451383 P\n0.287579 0.340053 0.515352 P\n0.110370 0.248802 0.048617 P\n0.389630 0.748802 0.548617 P\n0.712421 0.659947 0.484648 P\n0.955175 0.286056 0.697823 P\n0.455175 0.213944 0.802177 P\n0.044825 0.713944 0.302177 P\n0.787579 0.159947 0.984648 P\n0.889630 0.751198 0.951383 P\n0.544825 0.786056 0.197823 P\n0.200034 0.188588 0.355894 S\n0.286205 0.862692 0.666778 S\n0.957444 0.554715 0.171017 S\n0.550629 0.280242 0.738663 S\n0.211337 0.411632 0.424936 S\n0.346578 0.646631 0.653881 S\n0.440986 0.696415 0.458184 S\n0.136278 0.742085 0.762498 S\n0.265053 0.936837 0.274453 S\n0.653422 0.353369 0.346119 S\n0.256470 0.723695 0.108011 S\n0.332457 0.424046 0.584963 S\n0.478391 0.613537 0.788545 S\n0.716461 0.314393 0.670177 S\n0.891522 0.168830 0.683768 S\n0.457444 0.945285 0.328983 S\n0.234947 0.436837 0.774453 S\n0.543027 0.171594 0.395082 S\n0.299966 0.688588 0.855894 S\n0.360336 0.295290 0.435293 S\n0.043027 0.328406 0.104918 S\n0.139664 0.795290 0.935293 S\n0.713795 0.137308 0.333222 S\n0.307940 0.831959 0.470700 S\n0.449371 0.719758 0.261337 S\n0.059014 0.196415 0.958184 S\n0.101926 0.875056 0.553412 S\n0.542556 0.054715 0.671017 S\n0.989178 0.690559 0.668839 S\n0.116504 0.676720 0.216332 S\n0.161385 0.995066 0.738448 S\n0.456973 0.828406 0.604918 S\n0.979162 0.384964 0.588462 S\n0.192060 0.331959 0.970700 S\n0.213795 0.362692 0.166778 S\n0.108478 0.831170 0.316232 S\n0.021609 0.113537 0.288545 S\n0.765053 0.563163 0.225547 S\n0.711337 0.088368 0.075064 S\n0.799966 0.811412 0.644106 S\n0.807940 0.668041 0.029300 S\n0.661385 0.504934 0.761552 S\n0.667543 0.575954 0.415037 S\n0.601926 0.624944 0.946588 S\n0.846578 0.853369 0.846119 S\n0.216461 0.185607 0.829823 S\n0.288663 0.911632 0.924936 S\n0.863722 0.257915 0.237502 S\n0.153422 0.146631 0.153881 S\n0.860336 0.204710 0.064707 S\n0.489178 0.809441 0.831161 S\n0.398074 0.375056 0.053412 S\n0.510822 0.190559 0.168839 S\n0.956973 0.671594 0.895082 S\n0.559014 0.303585 0.541816 S\n0.692060 0.168041 0.529300 S\n0.020838 0.615036 0.411538 S\n0.700034 0.311412 0.144106 S\n0.940986 0.803585 0.041816 S\n0.167543 0.924046 0.084963 S\n0.786205 0.637308 0.833222 S\n0.850143 0.574543 0.759045 S\n0.898074 0.124944 0.446588 S\n0.838615 0.004934 0.261552 S\n0.756470 0.776305 0.391989 S\n0.383496 0.176720 0.716332 S\n0.010822 0.309441 0.331161 S\n0.830088 0.600435 0.315348 S\n0.521609 0.386463 0.211455 S\n0.350143 0.925457 0.740955 S\n0.734947 0.063163 0.725547 S\n0.608478 0.668830 0.183768 S\n0.669912 0.100435 0.815348 S\n0.616504 0.823280 0.283668 S\n0.649857 0.074543 0.259045 S\n0.330088 0.899565 0.184652 S\n0.949371 0.780242 0.238663 S\n0.050629 0.219758 0.761337 S\n0.338615 0.495066 0.238448 S\n0.283539 0.685607 0.329823 S\n0.788663 0.588368 0.575064 S\n0.169912 0.399565 0.684652 S\n0.363722 0.242085 0.262498 S\n0.639664 0.704710 0.564707 S\n0.978391 0.886463 0.711455 S\n0.149857 0.425457 0.240955 S\n0.479162 0.115036 0.911538 S\n0.883496 0.323280 0.783668 S\n0.832457 0.075954 0.915037 S\n0.520838 0.884964 0.088462 S\n0.243530 0.223695 0.608011 S\n0.743530 0.276305 0.891989 S\n0.391522 0.331170 0.816232 S\n0.783539 0.814393 0.170177 S\n0.636278 0.757915 0.737502 S\n0.042556 0.445285 0.828983 S\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Rb",
"Ta",
"P",
"S"
],
"chemical_system": "P-Rb-S-Ta",
"density": 3.2261637229286153,
"density_atomic": 0.035700908113853055,
"volume": 4033.5108434993435,
"volume_molar": 16.868312539263457,
"formula_full": "Rb16 Ta16 P16 S96",
"formula_reduced": "RbTaPS6",
"formula_anonymous": "ABCD6",
"energy": -845.8490972499999,
"energy_per_atom": -5.873952064236111,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -797.56109725,
"band_gap": 1.7240000000000002,
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"total_magnetization": 0.0023013,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.062000Z",
"spacegroup": 14
},
{
"id": "mp-1076170",
"created_at": "2022-09-04T14:42:24.892754Z",
"structure_string": "Sr24 Ca8 Ti24 Mn8 O80\n1.0\n-0.007109 -0.021856 11.170254\n11.408466 0.004924 -0.007221\n-5.694062 15.820300 -5.611959\nSr Ca Ti Mn O\n24 8 24 8 80\ndirect\n0.303576 0.060382 0.609168 Sr\n0.308911 0.561982 0.611665 Sr\n0.810894 0.062838 0.611322 Sr\n0.809011 0.561426 0.613807 Sr\n0.198297 0.435896 0.387694 Sr\n0.196830 0.439856 0.889537 Sr\n0.197611 0.934563 0.387395 Sr\n0.697732 0.434928 0.388705 Sr\n0.697048 0.439377 0.889986 Sr\n0.696809 0.935008 0.387815 Sr\n0.700693 0.936304 0.893986 Sr\n0.061410 0.297166 0.111616 Sr\n0.059413 0.298655 0.611944 Sr\n0.059115 0.802584 0.613190 Sr\n0.557797 0.300139 0.611662 Sr\n0.556687 0.794050 0.110913 Sr\n0.556415 0.793912 0.608454 Sr\n0.447074 0.200691 0.387657 Sr\n0.446883 0.201754 0.892346 Sr\n0.446791 0.702154 0.388250 Sr\n0.446241 0.701122 0.891306 Sr\n0.945927 0.203294 0.388167 Sr\n0.948561 0.202054 0.891458 Sr\n0.945211 0.702364 0.387212 Sr\n0.305579 0.063986 0.104001 Ca\n0.303820 0.566437 0.102395 Ca\n0.802969 0.064928 0.105375 Ca\n0.804885 0.568042 0.104876 Ca\n0.196009 0.934323 0.892878 Ca\n0.060213 0.787795 0.104441 Ca\n0.558877 0.287493 0.105782 Ca\n0.947608 0.706468 0.891870 Ca\n0.007231 0.997954 0.001641 Ti\n0.003933 0.000306 0.498545 Ti\n0.004667 0.499758 0.998735 Ti\n0.005783 0.504182 0.503267 Ti\n0.505178 0.999335 0.000291 Ti\n0.502225 0.997451 0.494817 Ti\n0.506041 0.497754 0.001695 Ti\n0.505357 0.500874 0.500891 Ti\n0.256674 0.251249 0.000389 Ti\n0.255112 0.248706 0.501536 Ti\n0.254369 0.753440 0.001917 Ti\n0.253795 0.748663 0.500041 Ti\n0.759141 0.254202 0.007327 Ti\n0.755727 0.250504 0.502775 Ti\n0.759191 0.752248 0.002311 Ti\n0.754876 0.749445 0.501793 Ti\n0.101760 0.087570 0.244302 Ti\n0.107186 0.597647 0.246119 Ti\n0.604281 0.098218 0.246477 Ti\n0.607652 0.088597 0.751470 Ti\n0.603453 0.587639 0.245394 Ti\n0.368287 0.406814 0.246138 Ti\n0.855964 0.403343 0.245985 Ti\n0.860046 0.899076 0.246773 Ti\n0.109830 0.095072 0.753229 Mn\n0.109212 0.601253 0.753854 Mn\n0.614161 0.596394 0.752270 Mn\n0.361169 0.407120 0.751750 Mn\n0.357779 0.900250 0.244967 Mn\n0.357174 0.897574 0.752838 Mn\n0.862196 0.409741 0.752987 Mn\n0.867594 0.901900 0.752536 Mn\n0.124280 0.120681 0.489221 O\n0.129647 0.119669 0.994236 O\n0.122446 0.619572 0.488638 O\n0.123605 0.625682 0.992366 O\n0.625326 0.121669 0.493273 O\n0.627200 0.123754 0.995944 O\n0.622422 0.619306 0.488757 O\n0.629962 0.622973 0.997108 O\n0.140923 0.384574 0.016855 O\n0.129591 0.375745 0.502008 O\n0.139631 0.883084 0.018429 O\n0.129654 0.875545 0.502993 O\n0.637801 0.380453 0.015640 O\n0.630954 0.374692 0.503539 O\n0.640584 0.883365 0.015122 O\n0.631875 0.876701 0.506785 O\n0.373881 0.118735 0.490420 O\n0.378299 0.121521 0.997095 O\n0.373942 0.619340 0.489603 O\n0.375598 0.617930 0.994068 O\n0.873216 0.119045 0.489027 O\n0.876738 0.119384 0.995298 O\n0.873853 0.618742 0.489143 O\n0.881248 0.623968 0.997835 O\n0.390580 0.381702 0.018453 O\n0.379824 0.376456 0.501502 O\n0.386557 0.888103 0.016411 O\n0.381669 0.878493 0.505644 O\n0.885396 0.386057 0.014172 O\n0.880589 0.377549 0.502569 O\n0.891021 0.884720 0.018824 O\n0.879003 0.875898 0.502592 O\n0.081642 0.094572 0.136975 O\n0.075841 0.081789 0.628195 O\n0.082735 0.598659 0.135800 O\n0.071135 0.584133 0.626264 O\n0.585599 0.096959 0.135815 O\n0.582862 0.094294 0.643798 O\n0.577430 0.587115 0.134480 O\n0.574415 0.583172 0.626315 O\n0.438047 0.411908 0.359853 O\n0.448650 0.412495 0.876425 O\n0.442860 0.914284 0.367773 O\n0.451970 0.915809 0.876504 O\n0.934221 0.415793 0.360469 O\n0.949383 0.413990 0.876875 O\n0.939009 0.918375 0.363931 O\n0.950396 0.905783 0.875847 O\n0.328575 0.285461 0.137985 O\n0.323447 0.292320 0.626474 O\n0.325422 0.780042 0.128448 O\n0.322090 0.793861 0.628569 O\n0.824993 0.286977 0.134838 O\n0.827031 0.296484 0.627237 O\n0.827266 0.787648 0.134849 O\n0.822677 0.790657 0.628057 O\n0.184191 0.194882 0.357267 O\n0.200388 0.212906 0.877517 O\n0.184552 0.698891 0.362441 O\n0.200696 0.720626 0.877750 O\n0.684438 0.197477 0.362638 O\n0.690799 0.202982 0.859801 O\n0.680605 0.692335 0.360929 O\n0.708138 0.710544 0.877734 O\n0.434546 0.067648 0.239667 O\n0.443522 0.066605 0.751337 O\n0.426816 0.565551 0.239291 O\n0.429997 0.575443 0.752418 O\n0.932914 0.055237 0.240494 O\n0.925609 0.072189 0.752326 O\n0.936413 0.548013 0.238906 O\n0.926918 0.584988 0.759898 O\n0.199692 0.455534 0.248278 O\n0.177230 0.432392 0.751387 O\n0.169906 0.937203 0.240767 O\n0.178409 0.928200 0.760621 O\n0.684056 0.434540 0.240420 O\n0.677847 0.427529 0.751106 O\n0.692900 0.953588 0.247834 O\n0.674467 0.940761 0.751893 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.360931493777163,
"density_atomic": 0.07146474258260813,
"volume": 2014.9796220639332,
"volume_molar": 8.426729800417089,
"formula_full": "Sr24 Ca8 Ti24 Mn8 O80",
"formula_reduced": "Sr3CaTi3MnO10",
"formula_anonymous": "ABC3D3E10",
"energy": -1172.62264068,
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"updated_at": "2021-11-28T01:35:49.132000Z",
"spacegroup": 1
},
{
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"updated_at": "2021-11-28T01:35:18.555000Z",
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},
{
"id": "mp-1099907",
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}
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}