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{
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{
"id": "mp-1247624",
"created_at": "2022-09-04T14:39:43.871013Z",
"structure_string": "Ca32 Ti12 Mn20 O80\n1.0\n11.194283 -0.078617 -0.184843\n-0.106328 15.446599 -0.001056\n-0.179291 0.008617 11.332815\nCa Ti Mn O\n32 12 20 80\ndirect\n0.975002 0.124021 0.538463 Ca\n0.974974 0.121934 0.034031 Ca\n0.978983 0.620517 0.539958 Ca\n0.978845 0.621716 0.016280 Ca\n0.545470 0.123427 0.479937 Ca\n0.541936 0.122443 0.982148 Ca\n0.545942 0.626040 0.477508 Ca\n0.552605 0.621318 0.977458 Ca\n0.527732 0.374189 0.986408 Ca\n0.511491 0.371107 0.486843 Ca\n0.527589 0.867101 0.978096 Ca\n0.518901 0.872560 0.477075 Ca\n0.954758 0.382793 0.015443 Ca\n0.954423 0.387468 0.516124 Ca\n0.954774 0.879802 0.011822 Ca\n0.954081 0.879243 0.512964 Ca\n0.242375 0.388787 0.265643 Ca\n0.244680 0.394401 0.714827 Ca\n0.244672 0.887099 0.268124 Ca\n0.241073 0.891406 0.746629 Ca\n0.739753 0.378327 0.259197 Ca\n0.749831 0.376738 0.767034 Ca\n0.734682 0.863077 0.246057 Ca\n0.730457 0.859079 0.747489 Ca\n0.227284 0.120492 0.221685 Ca\n0.228434 0.120032 0.732456 Ca\n0.232283 0.621986 0.217814 Ca\n0.219803 0.615355 0.736956 Ca\n0.758530 0.124210 0.255372 Ca\n0.753440 0.125437 0.753524 Ca\n0.774976 0.617591 0.254191 Ca\n0.768191 0.614532 0.752249 Ca\n0.988143 0.996500 0.273828 Ti\n0.981138 0.996234 0.769642 Ti\n0.001521 0.500580 0.271817 Ti\n0.245639 0.973523 0.018806 Ti\n0.235100 0.984837 0.514046 Ti\n0.246570 0.469506 0.014663 Ti\n0.264158 0.246112 0.941821 Ti\n0.262754 0.232903 0.446916 Ti\n0.265121 0.743260 0.943184 Ti\n0.994006 0.254383 0.283707 Ti\n0.994671 0.255573 0.784114 Ti\n0.005340 0.752370 0.279264 Ti\n0.993982 0.495513 0.761888 Mn\n0.500837 0.991548 0.225184 Mn\n0.496739 0.993171 0.726213 Mn\n0.500826 0.500256 0.233366 Mn\n0.494443 0.490511 0.725932 Mn\n0.228099 0.526306 0.505230 Mn\n0.742182 0.999765 0.993968 Mn\n0.743012 0.999758 0.496166 Mn\n0.750837 0.500635 0.003168 Mn\n0.740928 0.501059 0.502245 Mn\n0.274946 0.735071 0.446373 Mn\n0.744674 0.247977 0.009779 Mn\n0.744604 0.250785 0.507023 Mn\n0.753495 0.747895 0.999533 Mn\n0.752073 0.749447 0.500222 Mn\n0.993572 0.755736 0.773431 Mn\n0.499662 0.252808 0.251458 Mn\n0.500170 0.253691 0.752078 Mn\n0.507531 0.742479 0.245807 Mn\n0.493242 0.746438 0.746050 Mn\n0.567141 0.250530 0.090184 O\n0.569186 0.250868 0.591794 O\n0.599330 0.755760 0.092690 O\n0.555615 0.753609 0.582682 O\n0.385764 0.179400 0.367272 O\n0.384469 0.185713 0.872253 O\n0.397505 0.663201 0.341314 O\n0.391585 0.684880 0.882924 O\n0.921555 0.238466 0.419630 O\n0.919708 0.237394 0.919214 O\n0.934738 0.737434 0.417636 O\n0.908361 0.743974 0.927145 O\n0.172549 0.250294 0.306389 O\n0.175608 0.258367 0.801915 O\n0.175633 0.752904 0.286550 O\n0.184004 0.755851 0.803323 O\n0.654230 0.231953 0.345072 O\n0.654675 0.234681 0.845907 O\n0.664605 0.727244 0.347129 O\n0.650677 0.723830 0.838379 O\n0.876902 0.269361 0.165580 O\n0.880578 0.266995 0.662862 O\n0.887460 0.781543 0.167931 O\n0.859114 0.777376 0.644277 O\n0.357368 0.527256 0.109962 O\n0.347753 0.518253 0.643939 O\n0.355526 0.030155 0.115483 O\n0.350540 0.031412 0.617797 O\n0.871729 0.478004 0.163818 O\n0.840864 0.477927 0.647152 O\n0.866340 0.975164 0.169772 O\n0.858651 0.975558 0.667520 O\n0.198765 0.016931 0.361689 O\n0.224592 0.010098 0.868994 O\n0.171453 0.511887 0.337317 O\n0.211924 0.500721 0.865755 O\n0.627833 0.030433 0.341107 O\n0.624692 0.032962 0.841895 O\n0.645859 0.522203 0.348013 O\n0.625038 0.515639 0.838000 O\n0.904431 0.016019 0.410376 O\n0.899255 0.015651 0.908792 O\n0.913905 0.518020 0.401236 O\n0.894763 0.510335 0.902907 O\n0.113466 0.467870 0.102112 O\n0.094509 0.478223 0.620167 O\n0.112734 0.976017 0.108894 O\n0.106251 0.976534 0.612225 O\n0.604156 0.490929 0.091818 O\n0.578144 0.495708 0.584320 O\n0.598962 0.982450 0.081852 O\n0.596898 0.984674 0.583264 O\n0.019955 0.375649 0.306071 O\n0.010545 0.374910 0.808788 O\n0.031838 0.883508 0.316598 O\n0.034335 0.888716 0.815491 O\n0.448336 0.379125 0.290771 O\n0.441653 0.376405 0.794621 O\n0.453633 0.868322 0.280409 O\n0.444382 0.872835 0.787440 O\n0.010460 0.123411 0.238678 O\n0.014822 0.122056 0.745771 O\n0.004814 0.626930 0.227159 O\n0.999736 0.620944 0.745002 O\n0.178391 0.179357 0.035434 O\n0.178401 0.165533 0.544316 O\n0.178669 0.672400 0.028946 O\n0.183638 0.653680 0.545463 O\n0.755674 0.120341 0.047041 O\n0.755828 0.122091 0.544644 O\n0.762292 0.625287 0.044492 O\n0.756437 0.627125 0.542383 O\n0.297490 0.338043 0.510607 O\n0.299410 0.352292 0.021354 O\n0.285897 0.871925 0.496591 O\n0.295048 0.856318 0.014105 O\n0.745267 0.377886 0.464694 O\n0.746153 0.376138 0.975413 O\n0.747094 0.874184 0.455039 O\n0.745370 0.874539 0.957200 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.590317180700464,
"density_atomic": 0.0735072117602694,
"volume": 1958.9914588194447,
"volume_molar": 8.192584939339195,
"formula_full": "Ca32 Ti12 Mn20 O80",
"formula_reduced": "Ca8Ti3Mn5O20",
"formula_anonymous": "A3B5C8D20",
"energy": -1161.01385337,
"energy_per_atom": -8.062596203958334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1072.69385337,
"band_gap": 0.4654999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 92.0000035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.571000Z",
"spacegroup": 1
},
{
"id": "mp-1218826",
"created_at": "2022-09-04T14:40:26.224888Z",
"structure_string": "Sr14 Mg16 P24 O90\n1.0\n21.723749 5.921288 0.000000\n-21.723749 5.921288 0.000000\n0.000000 0.014004 7.306644\nSr Mg P O\n14 16 24 90\ndirect\n0.066667 0.510968 0.254269 Sr\n0.399266 0.177296 0.252949 Sr\n0.735626 0.846225 0.251605 Sr\n0.489032 0.933333 0.745731 Sr\n0.822704 0.600734 0.747051 Sr\n0.153775 0.264374 0.748395 Sr\n0.600734 0.822704 0.747051 Sr\n0.933333 0.489032 0.745731 Sr\n0.264374 0.153775 0.748395 Sr\n0.177296 0.399266 0.252949 Sr\n0.510968 0.066667 0.254269 Sr\n0.846225 0.735626 0.251605 Sr\n0.333402 0.666598 0.000000 Sr\n0.666598 0.333402 0.000000 Sr\n0.443878 0.556122 0.000000 Mg\n0.775740 0.224260 0.000000 Mg\n0.108944 0.891056 0.000000 Mg\n0.444828 0.555172 0.500000 Mg\n0.778210 0.221790 0.500000 Mg\n0.110390 0.889610 0.500000 Mg\n0.224260 0.775740 0.000000 Mg\n0.556122 0.443878 0.000000 Mg\n0.891056 0.108944 0.000000 Mg\n0.221790 0.778210 0.500000 Mg\n0.555172 0.444828 0.500000 Mg\n0.889610 0.110390 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.333380 0.666620 0.500000 Mg\n0.666620 0.333380 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.644098 0.977415 0.031056 P\n0.977415 0.644098 0.031056 P\n0.300111 0.300111 0.033044 P\n0.022585 0.355902 0.968944 P\n0.355902 0.022585 0.968944 P\n0.699889 0.699889 0.966956 P\n0.633994 0.966977 0.464533 P\n0.966977 0.633994 0.464533 P\n0.299704 0.299704 0.466449 P\n0.033023 0.366006 0.535467 P\n0.366006 0.033023 0.535467 P\n0.700296 0.700296 0.533551 P\n0.339655 0.801553 0.259392 P\n0.673008 0.468552 0.258885 P\n0.007410 0.133938 0.250133 P\n0.198447 0.660345 0.740608 P\n0.531448 0.326992 0.741115 P\n0.866062 0.992590 0.749867 P\n0.326992 0.531448 0.741115 P\n0.660345 0.198447 0.740608 P\n0.992590 0.866062 0.749867 P\n0.468552 0.673008 0.258885 P\n0.801553 0.339655 0.259392 P\n0.133938 0.007410 0.250133 P\n0.305030 0.705337 0.281479 O\n0.638045 0.372048 0.281534 O\n0.976499 0.039544 0.249888 O\n0.294663 0.694970 0.718521 O\n0.627952 0.361955 0.718466 O\n0.960456 0.023501 0.750112 O\n0.361955 0.627952 0.718466 O\n0.694970 0.294663 0.718521 O\n0.023501 0.960456 0.750112 O\n0.372048 0.638045 0.281534 O\n0.705337 0.305030 0.281479 O\n0.039544 0.976499 0.249888 O\n0.617421 0.950694 0.246791 O\n0.950694 0.617421 0.246791 O\n0.284177 0.284177 0.249784 O\n0.049306 0.382579 0.753209 O\n0.382579 0.049306 0.753209 O\n0.715823 0.715823 0.750216 O\n0.931540 0.324452 0.016405 O\n0.264414 0.990423 0.016296 O\n0.607090 0.665774 0.021436 O\n0.675548 0.068460 0.983595 O\n0.009577 0.735586 0.983704 O\n0.334226 0.392910 0.978564 O\n0.940249 0.331646 0.479563 O\n0.273041 0.998585 0.479971 O\n0.607501 0.665826 0.479011 O\n0.668354 0.059751 0.520437 O\n0.001415 0.726959 0.520029 O\n0.334174 0.392499 0.520989 O\n0.735586 0.009577 0.983704 O\n0.068460 0.675548 0.983595 O\n0.392910 0.334226 0.978564 O\n0.990423 0.264414 0.016296 O\n0.324452 0.931540 0.016405 O\n0.665774 0.607090 0.021436 O\n0.726959 0.001415 0.520029 O\n0.059751 0.668354 0.520437 O\n0.392499 0.334174 0.520989 O\n0.998585 0.273041 0.479971 O\n0.331646 0.940249 0.479563 O\n0.665826 0.607501 0.479011 O\n0.403318 0.553627 0.251971 O\n0.735987 0.220296 0.253350 O\n0.066960 0.887001 0.251322 O\n0.446373 0.596682 0.748029 O\n0.779704 0.264013 0.746650 O\n0.112999 0.933040 0.748678 O\n0.264013 0.779704 0.746650 O\n0.596682 0.446373 0.748029 O\n0.933040 0.112999 0.748678 O\n0.220296 0.735987 0.253350 O\n0.553627 0.403318 0.251971 O\n0.887001 0.066960 0.251322 O\n0.530368 0.863606 0.933374 O\n0.863606 0.530368 0.933374 O\n0.179825 0.179825 0.952934 O\n0.136394 0.469632 0.066626 O\n0.469632 0.136394 0.066626 O\n0.820175 0.820175 0.047066 O\n0.514015 0.847221 0.544053 O\n0.847221 0.514015 0.544053 O\n0.179464 0.179464 0.547390 O\n0.152779 0.485985 0.455947 O\n0.485985 0.152779 0.455947 O\n0.820536 0.820536 0.452610 O\n0.400616 0.868664 0.076975 O\n0.734158 0.535509 0.076772 O\n0.069929 0.208386 0.075194 O\n0.131336 0.599384 0.923025 O\n0.464491 0.265842 0.923228 O\n0.791614 0.930071 0.924806 O\n0.406458 0.883113 0.425333 O\n0.739665 0.549877 0.425317 O\n0.070198 0.208462 0.424488 O\n0.116887 0.593542 0.574667 O\n0.450123 0.260335 0.574683 O\n0.791538 0.929802 0.575512 O\n0.265842 0.464491 0.923228 O\n0.599384 0.131336 0.923025 O\n0.930071 0.791614 0.924806 O\n0.535509 0.734158 0.076772 O\n0.868664 0.400616 0.076975 O\n0.208386 0.069929 0.075194 O\n0.260335 0.450123 0.574683 O\n0.593542 0.116887 0.574667 O\n0.929802 0.791538 0.575512 O\n0.549877 0.739665 0.425317 O\n0.883113 0.406458 0.425333 O\n0.208462 0.070198 0.424488 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sr",
"density": 3.355871661029591,
"density_atomic": 0.07660614135789101,
"volume": 1879.744853970078,
"volume_molar": 7.861172294092677,
"formula_full": "Sr14 Mg16 P24 O90",
"formula_reduced": "Sr7Mg8(P4O15)3",
"formula_anonymous": "A7B8C12D45",
"energy": -1075.8963483,
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"energy_above_hull": null,
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"energy_uncorrected": -1014.0663483,
"band_gap": 5.1094,
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"is_magnetic": false,
"total_magnetization": 0.1298129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.561000Z",
"spacegroup": 12
},
{
"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",
"formula_anonymous": "AB3C5D7E20",
"energy": -1052.95490534,
"energy_per_atom": -7.31218684263889,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -901.53890534,
"band_gap": 0.0025000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.463509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.930000Z",
"spacegroup": 1
},
{
"id": "mp-1247684",
"created_at": "2022-09-04T14:48:20.926464Z",
"structure_string": "Ca32 Mn28 Cr4 O80\n1.0\n10.971480 -0.039200 -0.182301\n-0.049862 15.365215 0.016990\n-0.177816 0.017731 11.148563\nCa Mn Cr O\n32 28 4 80\ndirect\n0.000327 0.107180 0.513814 Ca\n0.999293 0.113042 0.009872 Ca\n0.007237 0.612391 0.507935 Ca\n0.003628 0.611312 0.009742 Ca\n0.543402 0.128876 0.481492 Ca\n0.546454 0.128062 0.984444 Ca\n0.542150 0.629014 0.480561 Ca\n0.542814 0.628878 0.980322 Ca\n0.517033 0.373710 0.992187 Ca\n0.515072 0.373011 0.489219 Ca\n0.519859 0.873794 0.986736 Ca\n0.519001 0.875603 0.487094 Ca\n0.960340 0.384950 0.006086 Ca\n0.959622 0.386353 0.508884 Ca\n0.958032 0.880931 0.008359 Ca\n0.959771 0.882191 0.503934 Ca\n0.232466 0.396302 0.270935 Ca\n0.234790 0.395605 0.767249 Ca\n0.233517 0.892579 0.270872 Ca\n0.234602 0.893728 0.771057 Ca\n0.749665 0.376794 0.254673 Ca\n0.751427 0.373893 0.756692 Ca\n0.753182 0.873654 0.256391 Ca\n0.752224 0.873686 0.755470 Ca\n0.225807 0.120261 0.245082 Ca\n0.222874 0.118235 0.740819 Ca\n0.226409 0.619713 0.245818 Ca\n0.226305 0.620334 0.748094 Ca\n0.780261 0.117454 0.254021 Ca\n0.780739 0.122128 0.753833 Ca\n0.781890 0.624788 0.252324 Ca\n0.782441 0.623691 0.754585 Ca\n0.995060 0.995231 0.758490 Mn\n0.993098 0.496726 0.257703 Mn\n0.994356 0.496737 0.755958 Mn\n0.502373 0.991195 0.234119 Mn\n0.504718 0.991151 0.735327 Mn\n0.504679 0.492218 0.236629 Mn\n0.504827 0.491343 0.735273 Mn\n0.243416 0.000921 0.518448 Mn\n0.244238 0.500115 0.021922 Mn\n0.246463 0.502505 0.521279 Mn\n0.745836 0.001890 0.998738 Mn\n0.745858 0.002359 0.499384 Mn\n0.743750 0.502360 0.998032 Mn\n0.743715 0.502930 0.498026 Mn\n0.270126 0.245082 0.455720 Mn\n0.274736 0.745043 0.960990 Mn\n0.275716 0.744309 0.460174 Mn\n0.757499 0.248267 0.004036 Mn\n0.756283 0.248876 0.503190 Mn\n0.756613 0.746709 0.001925 Mn\n0.756670 0.746798 0.502953 Mn\n0.995795 0.254137 0.763309 Mn\n0.996613 0.753121 0.262206 Mn\n0.996449 0.753379 0.761198 Mn\n0.512515 0.247092 0.249689 Mn\n0.504061 0.248091 0.754217 Mn\n0.510995 0.747065 0.247974 Mn\n0.510649 0.746979 0.747427 Mn\n0.996699 0.997833 0.255948 Cr\n0.239273 0.999186 0.021692 Cr\n0.269526 0.240882 0.952926 Cr\n0.992850 0.253038 0.270781 Cr\n0.591813 0.255748 0.093538 O\n0.572491 0.253891 0.596242 O\n0.586956 0.754880 0.090912 O\n0.585725 0.755874 0.591337 O\n0.397569 0.182685 0.349325 O\n0.391929 0.180530 0.861185 O\n0.399664 0.680666 0.348190 O\n0.400166 0.682943 0.848812 O\n0.925210 0.231821 0.412350 O\n0.908040 0.235790 0.919755 O\n0.906690 0.733130 0.419107 O\n0.908102 0.733082 0.919010 O\n0.160726 0.256258 0.293679 O\n0.171019 0.254301 0.809482 O\n0.164969 0.752447 0.309939 O\n0.164469 0.754172 0.809111 O\n0.663400 0.227098 0.353690 O\n0.657117 0.228000 0.854633 O\n0.659027 0.727564 0.354950 O\n0.659262 0.727450 0.853050 O\n0.868857 0.276171 0.153308 O\n0.860274 0.275009 0.648633 O\n0.855391 0.771723 0.150948 O\n0.856286 0.773060 0.650820 O\n0.346855 0.505419 0.168702 O\n0.347788 0.508434 0.669362 O\n0.345567 0.010403 0.167721 O\n0.347250 0.009725 0.664644 O\n0.847027 0.482034 0.140241 O\n0.846201 0.481171 0.640683 O\n0.849068 0.979844 0.144109 O\n0.854635 0.982244 0.648351 O\n0.150718 0.010679 0.367984 O\n0.150636 0.012598 0.866945 O\n0.154347 0.512947 0.374557 O\n0.155551 0.509024 0.873416 O\n0.627346 0.024010 0.345587 O\n0.631470 0.024295 0.850163 O\n0.632147 0.526435 0.346063 O\n0.631216 0.525279 0.845197 O\n0.885929 0.015637 0.395339 O\n0.887011 0.016687 0.895337 O\n0.885362 0.519597 0.394891 O\n0.887061 0.516790 0.893199 O\n0.097409 0.471472 0.124552 O\n0.098608 0.473073 0.623815 O\n0.101540 0.970566 0.114882 O\n0.097662 0.973292 0.623327 O\n0.590456 0.495886 0.085840 O\n0.589547 0.495228 0.585000 O\n0.592994 0.995647 0.086452 O\n0.595403 0.995633 0.588161 O\n0.993041 0.377688 0.306929 O\n0.997229 0.375449 0.799683 O\n0.996766 0.874124 0.298640 O\n0.994608 0.875872 0.801575 O\n0.479694 0.373388 0.283217 O\n0.469386 0.375096 0.789488 O\n0.474559 0.872874 0.282129 O\n0.474967 0.871845 0.780391 O\n-0.000021 0.127917 0.219477 O\n0.000219 0.128544 0.723429 O\n0.000775 0.627180 0.219976 O\n0.001295 0.627776 0.719673 O\n0.219638 0.138366 0.036086 O\n0.216840 0.133410 0.534838 O\n0.223689 0.631917 0.038534 O\n0.224476 0.633234 0.541555 O\n0.755049 0.125910 0.041501 O\n0.754452 0.125747 0.541668 O\n0.750462 0.624424 0.040489 O\n0.748816 0.625058 0.543862 O\n0.296862 0.376585 0.487141 O\n0.292876 0.363564 0.994368 O\n0.298863 0.878569 0.485016 O\n0.300910 0.878746 0.985300 O\n0.740096 0.377558 0.463831 O\n0.740422 0.376534 0.966084 O\n0.742533 0.874462 0.466529 O\n0.742409 0.873578 0.965263 O\n",
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"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 3.8079673493078463,
"density_atomic": 0.07664089888524399,
"volume": 1878.8923681024958,
"volume_molar": 7.857607162224282,
"formula_full": "Ca32 Mn28 Cr4 O80",
"formula_reduced": "Ca8Mn7CrO20",
"formula_anonymous": "AB7C8D20",
"energy": -1121.01979586,
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"updated_at": "2021-11-28T01:39:26.488000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:43:10.245400Z",
"structure_string": "Fe12 P4 W4 C60 Br4 O60\n1.0\n28.677058 0.000000 0.000000\n0.000000 9.225003 0.000000\n0.000000 9.097472 9.348294\nFe P W C Br O\n12 4 4 60 4 60\ndirect\n0.542293 0.025524 0.793114 Fe\n0.930074 0.838395 0.220059 Fe\n0.188091 0.979336 0.709802 Fe\n0.811909 0.020664 0.290198 Fe\n0.688091 0.020664 0.790198 Fe\n0.957707 0.025524 0.293114 Fe\n0.311909 0.979336 0.209802 Fe\n0.042293 0.974476 0.706886 Fe\n0.069926 0.161605 0.779941 Fe\n0.457707 0.974476 0.206886 Fe\n0.569926 0.838395 0.720059 Fe\n0.430074 0.161605 0.279941 Fe\n0.614454 0.055452 0.705868 P\n0.885546 0.055452 0.205868 P\n0.114454 0.944548 0.794132 P\n0.385546 0.944548 0.294132 P\n0.159848 0.610321 0.011427 W\n0.340152 0.610321 0.511427 W\n0.840152 0.389679 0.988573 W\n0.659848 0.389679 0.488573 W\n0.404833 0.485575 0.536404 C\n0.517922 0.681181 0.789794 C\n0.592493 0.827813 0.595927 C\n0.092493 0.172187 0.904073 C\n0.395266 0.367773 0.132573 C\n0.747480 0.099308 0.780934 C\n0.962172 0.248153 0.262081 C\n0.169468 0.324372 0.209405 C\n0.537828 0.248153 0.762081 C\n0.433185 0.136772 0.031463 C\n0.811441 0.511632 0.061132 C\n0.983659 0.075775 0.639049 C\n0.669468 0.675628 0.290595 C\n0.867117 0.307086 0.886286 C\n0.687546 0.775318 0.968610 C\n0.095167 0.485575 0.036404 C\n0.688559 0.511632 0.561132 C\n0.812454 0.775318 0.468610 C\n0.330532 0.324372 0.709405 C\n0.604734 0.632227 0.867427 C\n0.312454 0.224682 0.031390 C\n0.161373 0.857637 0.657269 C\n0.104734 0.367773 0.632573 C\n0.017922 0.318819 0.710206 C\n0.202261 0.082766 0.785244 C\n0.226082 0.669653 0.040458 C\n0.407507 0.172187 0.404073 C\n0.904833 0.514425 0.963596 C\n0.016341 0.924225 0.360951 C\n0.907507 0.827813 0.095927 C\n0.311441 0.488368 0.438868 C\n0.037828 0.751847 0.737919 C\n0.247480 0.900692 0.719066 C\n0.895266 0.632227 0.367427 C\n0.726082 0.330347 0.459542 C\n0.752520 0.099308 0.280934 C\n0.702261 0.917234 0.714756 C\n0.462172 0.751847 0.237919 C\n0.982078 0.681181 0.289794 C\n0.187546 0.224682 0.531390 C\n0.933185 0.863228 0.468537 C\n0.516341 0.075775 0.139049 C\n0.482078 0.318819 0.210206 C\n0.566815 0.863228 0.968537 C\n0.132883 0.692914 0.113714 C\n0.483659 0.924225 0.860951 C\n0.773918 0.330347 0.959542 C\n0.252520 0.900692 0.219066 C\n0.273918 0.669653 0.540458 C\n0.838627 0.142363 0.342731 C\n0.661373 0.142363 0.842731 C\n0.595167 0.514425 0.463596 C\n0.367117 0.692914 0.613714 C\n0.797739 0.917234 0.214756 C\n0.188559 0.488368 0.938868 C\n0.338627 0.857637 0.157269 C\n0.066815 0.136772 0.531463 C\n0.297739 0.082766 0.285244 C\n0.830532 0.675628 0.790595 C\n0.632883 0.307086 0.386286 C\n0.980347 0.138783 0.063611 Br\n0.519653 0.138783 0.563611 Br\n0.480347 0.861217 0.436389 Br\n0.019653 0.861217 0.936389 Br\n0.737179 0.311641 0.932552 O\n0.464360 0.614333 0.251036 O\n0.143803 0.785705 0.622137 O\n0.856197 0.214295 0.377863 O\n0.964360 0.385667 0.248964 O\n0.946273 0.135081 0.595780 O\n0.295476 0.405273 0.409715 O\n0.439384 0.398649 0.567206 O\n0.704524 0.594727 0.590285 O\n0.372631 0.501587 0.038492 O\n0.035640 0.614333 0.751036 O\n0.204524 0.405273 0.909715 O\n0.188641 0.383751 0.416625 O\n0.175632 0.158717 0.317494 O\n0.795476 0.594727 0.090285 O\n0.127369 0.501587 0.538492 O\n0.288815 0.155414 0.327534 O\n0.560616 0.601351 0.432794 O\n0.762821 0.311641 0.432552 O\n0.311359 0.383751 0.916625 O\n0.484782 0.581803 0.835935 O\n0.785176 0.146464 0.777089 O\n0.015218 0.581803 0.335935 O\n0.984782 0.418197 0.664065 O\n0.119076 0.728519 0.177336 O\n0.811359 0.616249 0.583375 O\n0.515218 0.418197 0.164065 O\n0.711185 0.844586 0.672466 O\n0.643803 0.214295 0.877863 O\n0.060616 0.398649 0.067206 O\n0.417238 0.239921 0.917798 O\n0.237179 0.688359 0.567448 O\n0.392573 0.188483 0.477898 O\n0.285176 0.853536 0.722911 O\n0.917238 0.760079 0.582202 O\n0.553727 0.135081 0.095780 O\n0.082762 0.239921 0.417798 O\n0.675632 0.841283 0.182506 O\n0.053727 0.864919 0.404220 O\n0.324368 0.158717 0.817494 O\n0.582762 0.760079 0.082202 O\n0.688641 0.616249 0.083375 O\n0.214824 0.853536 0.222911 O\n0.535640 0.385667 0.748964 O\n0.714824 0.146464 0.277089 O\n0.607427 0.811517 0.522102 O\n0.380924 0.728519 0.677336 O\n0.356197 0.785705 0.122137 O\n0.619076 0.271481 0.322664 O\n0.446273 0.864919 0.904220 O\n0.824368 0.841283 0.682506 O\n0.627369 0.498413 0.961508 O\n0.939384 0.601351 0.932794 O\n0.788815 0.844586 0.172466 O\n0.892573 0.811517 0.022102 O\n0.872631 0.498413 0.461508 O\n0.262821 0.688359 0.067448 O\n0.211185 0.155414 0.827534 O\n0.880924 0.271481 0.822664 O\n0.107427 0.188483 0.977898 O\n",
"nsites": 144,
"nelements": 6,
"elements": [
"Fe",
"P",
"W",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-Fe-O-P-W",
"density": 2.369971987508381,
"density_atomic": 0.05822761730889361,
"volume": 2473.053280474962,
"volume_molar": 10.342413168055542,
"formula_full": "Fe12 P4 W4 C60 Br4 O60",
"formula_reduced": "Fe3PWC15BrO15",
"formula_anonymous": "ABCD3E15F15",
"energy": -1121.31237194,
"energy_per_atom": -7.786891471805556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1033.13237194,
"band_gap": 2.4331,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2821738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.955000Z",
"spacegroup": 14
},
{
"id": "mp-1076877",
"created_at": "2022-09-04T14:47:11.257676Z",
"structure_string": "Sr8 Ca24 Ti4 Mn28 O80\n1.0\n0.000251 0.010149 10.947834\n11.182847 0.007996 0.000337\n-5.579896 15.448143 -5.459926\nSr Ca Ti Mn O\n8 24 4 28 80\ndirect\n0.310573 0.561402 0.610112 Sr\n0.807246 0.060456 0.608412 Sr\n0.201126 0.440424 0.890505 Sr\n0.057447 0.297341 0.607920 Sr\n0.060005 0.800552 0.609526 Sr\n0.560686 0.301280 0.610711 Sr\n0.447174 0.202832 0.889107 Sr\n0.946388 0.198378 0.385675 Sr\n0.305390 0.068222 0.113032 Ca\n0.306698 0.061414 0.602307 Ca\n0.310331 0.566507 0.111820 Ca\n0.804596 0.067441 0.109920 Ca\n0.802916 0.562543 0.110889 Ca\n0.804051 0.564286 0.605089 Ca\n0.201248 0.434855 0.393081 Ca\n0.198423 0.933411 0.392062 Ca\n0.194815 0.936571 0.892365 Ca\n0.698473 0.434805 0.392748 Ca\n0.695407 0.430430 0.891947 Ca\n0.699598 0.933318 0.391480 Ca\n0.695675 0.941475 0.889385 Ca\n0.057328 0.295769 0.112696 Ca\n0.058003 0.792435 0.111034 Ca\n0.555392 0.296290 0.111529 Ca\n0.551630 0.790864 0.111213 Ca\n0.558094 0.792771 0.605438 Ca\n0.449887 0.206915 0.392196 Ca\n0.448680 0.705172 0.391787 Ca\n0.438517 0.704017 0.890979 Ca\n0.949741 0.207016 0.892250 Ca\n0.948724 0.705721 0.391614 Ca\n0.950612 0.707448 0.891205 Ca\n0.007355 0.001725 0.002260 Ti\n0.006080 0.500830 0.002005 Ti\n0.505958 0.001384 0.002961 Ti\n0.752352 0.749828 0.997501 Ti\n0.004506 0.997780 0.497146 Mn\n0.003020 0.500093 0.496603 Mn\n0.503506 0.997723 0.496956 Mn\n0.507998 0.501440 0.002144 Mn\n0.505385 0.501327 0.497968 Mn\n0.255954 0.251448 0.003163 Mn\n0.255359 0.248239 0.496514 Mn\n0.256360 0.753476 0.003299 Mn\n0.256610 0.749361 0.497446 Mn\n0.756964 0.249968 0.001983 Mn\n0.753686 0.249689 0.497426 Mn\n0.754190 0.747455 0.496270 Mn\n0.113841 0.089316 0.248054 Mn\n0.107605 0.093274 0.751798 Mn\n0.111026 0.593737 0.250923 Mn\n0.103800 0.598816 0.747509 Mn\n0.607560 0.090371 0.249777 Mn\n0.605380 0.092892 0.745106 Mn\n0.610389 0.591823 0.250317 Mn\n0.616374 0.603292 0.754002 Mn\n0.357025 0.404146 0.252258 Mn\n0.368229 0.406773 0.751082 Mn\n0.356799 0.904045 0.253260 Mn\n0.368005 0.906126 0.750084 Mn\n0.856997 0.407505 0.251977 Mn\n0.859476 0.409886 0.752188 Mn\n0.856189 0.895669 0.245589 Mn\n0.859001 0.901691 0.750873 Mn\n0.127914 0.118558 0.489997 O\n0.123365 0.120819 0.986147 O\n0.122024 0.620770 0.484756 O\n0.121697 0.626022 0.990354 O\n0.619785 0.117389 0.483635 O\n0.629689 0.117374 0.990803 O\n0.621779 0.617524 0.483980 O\n0.626762 0.623301 0.985653 O\n0.139246 0.381958 0.018736 O\n0.131867 0.378388 0.504142 O\n0.139683 0.884320 0.015859 O\n0.136086 0.879288 0.505479 O\n0.641798 0.375863 0.014379 O\n0.634046 0.381820 0.506651 O\n0.640897 0.880905 0.018733 O\n0.630334 0.873729 0.506169 O\n0.372038 0.113585 0.485103 O\n0.373579 0.116778 0.991859 O\n0.374633 0.617123 0.484095 O\n0.374822 0.629559 0.994439 O\n0.871545 0.114578 0.486564 O\n0.875778 0.117751 0.989067 O\n0.871120 0.615825 0.483893 O\n0.874659 0.617996 0.988410 O\n0.386166 0.382311 0.017148 O\n0.384542 0.379489 0.505334 O\n0.387022 0.883920 0.013223 O\n0.387499 0.882004 0.511550 O\n0.886161 0.382723 0.012529 O\n0.880789 0.384904 0.507662 O\n0.892640 0.887776 0.019748 O\n0.883482 0.877037 0.503390 O\n0.086325 0.097177 0.128431 O\n0.074173 0.078662 0.633555 O\n0.077391 0.592992 0.128425 O\n0.069701 0.584392 0.629594 O\n0.580524 0.093992 0.129072 O\n0.574300 0.083388 0.628639 O\n0.582825 0.592808 0.129679 O\n0.577946 0.591420 0.628657 O\n0.443788 0.408802 0.366600 O\n0.447437 0.416274 0.873068 O\n0.443294 0.907430 0.367649 O\n0.460025 0.908811 0.874757 O\n0.943553 0.415047 0.366135 O\n0.953646 0.408284 0.874895 O\n0.945264 0.908653 0.362223 O\n0.952143 0.906278 0.874822 O\n0.334731 0.289522 0.141641 O\n0.324563 0.292322 0.628267 O\n0.333805 0.792608 0.142069 O\n0.325733 0.790584 0.626570 O\n0.839031 0.291693 0.141721 O\n0.820350 0.294512 0.627591 O\n0.830736 0.782304 0.131673 O\n0.821284 0.787530 0.626115 O\n0.196981 0.211365 0.368525 O\n0.191654 0.206343 0.862735 O\n0.202493 0.714996 0.370429 O\n0.192046 0.710753 0.860754 O\n0.693548 0.213620 0.369558 O\n0.690847 0.203222 0.859303 O\n0.697084 0.713103 0.369163 O\n0.711569 0.727189 0.876275 O\n0.418833 0.068366 0.250415 O\n0.424107 0.078503 0.741916 O\n0.421448 0.567744 0.249633 O\n0.434490 0.579993 0.758452 O\n0.923125 0.053617 0.239698 O\n0.930197 0.078970 0.756963 O\n0.920238 0.570755 0.249398 O\n0.924063 0.585798 0.750299 O\n0.175379 0.418014 0.251097 O\n0.182713 0.443140 0.749472 O\n0.175172 0.913958 0.250121 O\n0.184979 0.937464 0.759350 O\n0.675076 0.416874 0.250109 O\n0.677552 0.432392 0.760119 O\n0.674900 0.915692 0.249248 O\n0.669635 0.927772 0.749156 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.100046351238652,
"density_atomic": 0.07609414590333995,
"volume": 1892.3926182563212,
"volume_molar": 7.914065778003134,
"formula_full": "Sr8 Ca24 Ti4 Mn28 O80",
"formula_reduced": "Sr2Ca6TiMn7O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1133.02893397,
"energy_per_atom": -7.868256485902778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1031.36493397,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.5408202,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.410000Z",
"spacegroup": 1
},
{
"id": "mp-1076637",
"created_at": "2022-09-04T14:39:11.411363Z",
"structure_string": "K12 Na20 V8 Mo24 O80\n1.0\n0.006783 0.044563 11.404357\n11.700326 -0.015808 0.006947\n-5.874495 15.059645 -5.644197\nK Na V Mo O\n12 20 8 24 80\ndirect\n0.303582 0.065257 0.108536 K\n0.303667 0.561706 0.108729 K\n0.802377 0.064799 0.109180 K\n0.801883 0.563537 0.108236 K\n0.199409 0.935772 0.396761 K\n0.187247 0.922291 0.875313 K\n0.687730 0.422918 0.874941 K\n0.053982 0.295803 0.108498 K\n0.051572 0.792786 0.106929 K\n0.553038 0.294885 0.108859 K\n0.554345 0.794501 0.108318 K\n0.936970 0.701048 0.875137 K\n0.309315 0.072118 0.611645 Na\n0.309590 0.570668 0.610479 Na\n0.809083 0.070101 0.609787 Na\n0.808144 0.569974 0.608032 Na\n0.199678 0.437075 0.405373 Na\n0.198470 0.428155 0.886872 Na\n0.698941 0.436724 0.404787 Na\n0.699124 0.936462 0.404718 Na\n0.698634 0.929168 0.887279 Na\n0.058475 0.288815 0.609122 Na\n0.059197 0.788669 0.608392 Na\n0.558906 0.288545 0.608261 Na\n0.558977 0.788718 0.609425 Na\n0.449300 0.218388 0.405478 Na\n0.447859 0.208338 0.887466 Na\n0.448339 0.718412 0.404806 Na\n0.449470 0.708790 0.887535 Na\n0.949374 0.218653 0.405494 Na\n0.948668 0.208521 0.887784 Na\n0.948853 0.717363 0.404972 Na\n0.100811 0.086719 0.744708 V\n0.105263 0.577712 0.742838 V\n0.601740 0.080833 0.746113 V\n0.599651 0.586266 0.744328 V\n0.352199 0.411956 0.747886 V\n0.354315 0.912752 0.744687 V\n0.853610 0.407155 0.741076 V\n0.849420 0.916015 0.745952 V\n0.000757 0.997214 0.992346 Mo\n0.011219 0.002438 0.506094 Mo\n0.999856 0.494440 0.990177 Mo\n0.012682 0.501702 0.504506 Mo\n0.499599 0.994487 0.989186 Mo\n0.512974 0.002452 0.505837 Mo\n0.499709 0.494667 0.990610 Mo\n0.512102 0.501989 0.504545 Mo\n0.250359 0.245429 0.989922 Mo\n0.263112 0.255289 0.507115 Mo\n0.250823 0.743437 0.990283 Mo\n0.263028 0.751871 0.505608 Mo\n0.750634 0.243966 0.990637 Mo\n0.761888 0.251695 0.503400 Mo\n0.749860 0.746542 0.991571 Mo\n0.762156 0.753166 0.504885 Mo\n0.096642 0.104144 0.257531 Mo\n0.096187 0.592104 0.256629 Mo\n0.599047 0.101251 0.258065 Mo\n0.597690 0.598928 0.258821 Mo\n0.348752 0.409507 0.259168 Mo\n0.352429 0.909511 0.254112 Mo\n0.847117 0.409136 0.258864 Mo\n0.845789 0.910970 0.259563 Mo\n0.127494 0.126893 0.494241 O\n0.118762 0.117989 0.980237 O\n0.128065 0.619445 0.488260 O\n0.121252 0.611336 0.978762 O\n0.627090 0.119736 0.486944 O\n0.618482 0.111024 0.975086 O\n0.627770 0.620510 0.487535 O\n0.617308 0.616930 0.979871 O\n0.128197 0.373729 0.997547 O\n0.147061 0.388596 0.523433 O\n0.130520 0.875263 0.003273 O\n0.145277 0.885414 0.524560 O\n0.628212 0.372549 0.001326 O\n0.646019 0.386487 0.521868 O\n0.628060 0.874288 0.998065 O\n0.645956 0.886843 0.522131 O\n0.381854 0.123215 0.493114 O\n0.370871 0.115838 0.977752 O\n0.378448 0.617143 0.489060 O\n0.367869 0.611643 0.974379 O\n0.875559 0.115891 0.485255 O\n0.868951 0.113927 0.977202 O\n0.877861 0.618031 0.488120 O\n0.869855 0.615751 0.982691 O\n0.378122 0.375602 0.998695 O\n0.396390 0.387527 0.523474 O\n0.380416 0.873575 0.999771 O\n0.397789 0.886128 0.524619 O\n0.880855 0.373594 0.000466 O\n0.896200 0.385215 0.521871 O\n0.877463 0.879007 0.001524 O\n0.895583 0.887010 0.523407 O\n0.072848 0.089981 0.137245 O\n0.077042 0.111319 0.644092 O\n0.075528 0.584956 0.139070 O\n0.086973 0.606942 0.644075 O\n0.576183 0.085528 0.137854 O\n0.584168 0.106074 0.645805 O\n0.574219 0.585580 0.138999 O\n0.577868 0.610617 0.643796 O\n0.459213 0.388942 0.364321 O\n0.431681 0.394031 0.850406 O\n0.452676 0.892323 0.364225 O\n0.429126 0.896490 0.848486 O\n0.958613 0.388673 0.363726 O\n0.928721 0.400177 0.848265 O\n0.951469 0.889466 0.365499 O\n0.930855 0.907117 0.850681 O\n0.326340 0.305129 0.138610 O\n0.334218 0.290080 0.646174 O\n0.331593 0.797380 0.137168 O\n0.336101 0.787318 0.644675 O\n0.825554 0.302905 0.139146 O\n0.831871 0.280276 0.641572 O\n0.824376 0.804931 0.139760 O\n0.831713 0.790016 0.645255 O\n0.207369 0.224006 0.366000 O\n0.183096 0.202008 0.849664 O\n0.211938 0.709036 0.364564 O\n0.180501 0.691144 0.849083 O\n0.710023 0.225865 0.363661 O\n0.685905 0.193775 0.850375 O\n0.708345 0.724610 0.364631 O\n0.679962 0.701604 0.850182 O\n0.439898 0.070446 0.270119 O\n0.438494 0.052460 0.746604 O\n0.437712 0.567404 0.270131 O\n0.438977 0.549296 0.747566 O\n0.939737 0.066583 0.270222 O\n0.938177 0.052185 0.746100 O\n0.935697 0.566433 0.268777 O\n0.940143 0.535742 0.732685 O\n0.187412 0.447193 0.269752 O\n0.187661 0.439301 0.744933 O\n0.189504 0.956446 0.253515 O\n0.189268 0.949571 0.735041 O\n0.686901 0.452231 0.270110 O\n0.691350 0.451017 0.734547 O\n0.685139 0.953120 0.269294 O\n0.684615 0.941443 0.744796 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"V",
"Mo",
"O"
],
"chemical_system": "K-Mo-Na-O-V",
"density": 4.0610427442154124,
"density_atomic": 0.071593312426817,
"volume": 2011.361049220867,
"volume_molar": 8.411596776103714,
"formula_full": "K12 Na20 V8 Mo24 O80",
"formula_reduced": "K3Na5V2(Mo3O10)2",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1053.57626738,
"energy_per_atom": -7.316501856805555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -908.16826738,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.9323602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.130000Z",
"spacegroup": 1
},
{
"id": "mp-1099889",
"created_at": "2022-09-04T14:48:08.293019Z",
"structure_string": "Sr28 Ca4 Ti28 Mn4 O80\n1.0\n0.000612 -0.000690 11.236240\n11.367582 -0.001485 0.000523\n-5.686579 15.773797 -5.619026\nSr Ca Ti Mn O\n28 4 28 4 80\ndirect\n0.304451 0.060056 0.606843 Sr\n0.306340 0.559654 0.608926 Sr\n0.802956 0.055747 0.607674 Sr\n0.810224 0.564338 0.120333 Sr\n0.804775 0.567469 0.609528 Sr\n0.190497 0.437475 0.381822 Sr\n0.196461 0.438484 0.890158 Sr\n0.192704 0.936687 0.382503 Sr\n0.201276 0.937312 0.895271 Sr\n0.692225 0.436560 0.382836 Sr\n0.693385 0.437868 0.891939 Sr\n0.690771 0.937356 0.380219 Sr\n0.698435 0.942359 0.894004 Sr\n0.061639 0.311698 0.121671 Sr\n0.056365 0.299284 0.610033 Sr\n0.055359 0.791640 0.604001 Sr\n0.562301 0.308272 0.120810 Sr\n0.551766 0.298838 0.610862 Sr\n0.560579 0.806462 0.118880 Sr\n0.551938 0.798329 0.606412 Sr\n0.444116 0.196019 0.384287 Sr\n0.447346 0.204142 0.894875 Sr\n0.440996 0.693918 0.379067 Sr\n0.448221 0.702668 0.892702 Sr\n0.938332 0.190628 0.381148 Sr\n0.945219 0.198611 0.894118 Sr\n0.939107 0.691696 0.378451 Sr\n0.944836 0.709133 0.890694 Sr\n0.313611 0.063997 0.111934 Ca\n0.320308 0.567490 0.113017 Ca\n0.804289 0.061663 0.113117 Ca\n0.063060 0.791871 0.109912 Ca\n0.007904 0.005341 0.007710 Ti\n0.998607 0.996756 0.494392 Ti\n0.005634 0.502274 0.004618 Ti\n0.000463 0.497532 0.499600 Ti\n0.504193 0.002401 0.002955 Ti\n0.499160 0.998194 0.496169 Ti\n0.503019 0.501133 0.000701 Ti\n0.501922 0.500736 0.500659 Ti\n0.255008 0.253388 0.007880 Ti\n0.251486 0.250099 0.500341 Ti\n0.251784 0.749250 0.001096 Ti\n0.250065 0.748630 0.497582 Ti\n0.754647 0.250186 0.004854 Ti\n0.748638 0.247640 0.497202 Ti\n0.756217 0.751460 0.002720 Ti\n0.749009 0.749700 0.496014 Ti\n0.113929 0.099281 0.246144 Ti\n0.105934 0.084883 0.750689 Ti\n0.120963 0.611598 0.248962 Ti\n0.612500 0.114081 0.248563 Ti\n0.601400 0.098264 0.750756 Ti\n0.619694 0.619712 0.248521 Ti\n0.375686 0.390192 0.249565 Ti\n0.365342 0.885580 0.245992 Ti\n0.866401 0.385540 0.250067 Ti\n0.855157 0.409518 0.751375 Ti\n0.864647 0.888053 0.247247 Ti\n0.855504 0.895524 0.750879 Ti\n0.114919 0.595130 0.750657 Mn\n0.608756 0.610570 0.751861 Mn\n0.360388 0.406076 0.750934 Mn\n0.361519 0.899016 0.750550 Mn\n0.122745 0.122165 0.492932 O\n0.124437 0.121273 0.991825 O\n0.119918 0.618984 0.487819 O\n0.121109 0.622235 0.992602 O\n0.623421 0.123745 0.497302 O\n0.624573 0.122522 0.996728 O\n0.621661 0.621236 0.491650 O\n0.626397 0.625401 0.997172 O\n0.132619 0.379818 0.009890 O\n0.127269 0.374240 0.502290 O\n0.135105 0.881486 0.014328 O\n0.128352 0.877472 0.505821 O\n0.633891 0.380420 0.012695 O\n0.630564 0.378720 0.509296 O\n0.638768 0.886818 0.016552 O\n0.627015 0.877373 0.504323 O\n0.370861 0.119913 0.490474 O\n0.373073 0.121420 0.995072 O\n0.369417 0.618282 0.486020 O\n0.372783 0.620221 0.994534 O\n0.872471 0.121112 0.494989 O\n0.875455 0.121489 0.998892 O\n0.871368 0.619674 0.490574 O\n0.875068 0.621620 0.992768 O\n0.379983 0.381100 0.011196 O\n0.376039 0.375614 0.499618 O\n0.382033 0.883331 0.014181 O\n0.376148 0.876486 0.502057 O\n0.881663 0.378282 0.008367 O\n0.877486 0.377898 0.506771 O\n0.890144 0.884651 0.018265 O\n0.878196 0.877679 0.503692 O\n0.083326 0.095651 0.133363 O\n0.080014 0.091838 0.643042 O\n0.066973 0.587385 0.129654 O\n0.070309 0.582632 0.626270 O\n0.561500 0.085312 0.129521 O\n0.565738 0.079728 0.633742 O\n0.560778 0.583518 0.127923 O\n0.561011 0.581869 0.623394 O\n0.441526 0.414815 0.367250 O\n0.448674 0.417363 0.876123 O\n0.434797 0.924579 0.367885 O\n0.442514 0.916589 0.874222 O\n0.934040 0.412373 0.369080 O\n0.937827 0.398274 0.858407 O\n0.938148 0.925291 0.369154 O\n0.936425 0.922420 0.870346 O\n0.313194 0.286648 0.130700 O\n0.323077 0.296170 0.624229 O\n0.313282 0.783824 0.128713 O\n0.320770 0.794247 0.626827 O\n0.817635 0.287209 0.132187 O\n0.829817 0.292221 0.644526 O\n0.822558 0.793211 0.131137 O\n0.819995 0.805479 0.632635 O\n0.184563 0.194139 0.364205 O\n0.189900 0.200285 0.857713 O\n0.182359 0.704497 0.368355 O\n0.192388 0.709202 0.874444 O\n0.678323 0.195538 0.371876 O\n0.686870 0.196790 0.868421 O\n0.680365 0.700760 0.369608 O\n0.695977 0.715061 0.879066 O\n0.457916 0.024322 0.241213 O\n0.437369 0.071417 0.751311 O\n0.474967 0.516350 0.241525 O\n0.429479 0.575651 0.751632 O\n0.959628 0.032912 0.240642 O\n0.943529 0.053656 0.751647 O\n0.986384 0.506149 0.247660 O\n0.929573 0.551614 0.750969 O\n0.233710 0.482010 0.250669 O\n0.178602 0.426487 0.750415 O\n0.204867 0.955804 0.241053 O\n0.174828 0.936769 0.750165 O\n0.738374 0.496601 0.248989 O\n0.696262 0.444116 0.751845 O\n0.726437 0.990211 0.249771 O\n0.690991 0.952870 0.750479 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.495118423487425,
"density_atomic": 0.07147712834042573,
"volume": 2014.630460728192,
"volume_molar": 8.425269592978351,
"formula_full": "Sr28 Ca4 Ti28 Mn4 O80",
"formula_reduced": "Sr7CaTi7MnO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1172.49426159,
"energy_per_atom": -8.142321261041666,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1110.86226159,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 39.9610046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.846000Z",
"spacegroup": 1
},
{
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