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{
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"results": [
{
"id": "mp-1224824",
"created_at": "2022-09-04T14:39:33.242123Z",
"structure_string": "Mn20 Cu4 Te48 O120\n1.0\n8.941920 -0.083347 -0.000012\n-0.083353 8.943765 13.070142\n0.166657 -17.882760 13.066898\nMn Cu Te O\n20 4 48 120\ndirect\n0.249780 0.749474 0.749705 Mn\n0.250182 0.416093 0.083077 Mn\n0.250039 0.082826 0.416381 Mn\n0.749895 0.916557 0.583276 Mn\n0.750009 0.582137 0.916116 Mn\n0.750070 0.249850 0.249928 Mn\n0.750084 0.583578 0.416791 Mn\n0.750014 0.251104 0.750557 Mn\n0.749965 0.916820 0.083428 Mn\n0.249896 0.417281 0.583629 Mn\n0.249976 0.083825 0.917036 Mn\n0.250071 0.750558 0.250262 Mn\n0.750028 0.083326 0.166678 Mn\n0.750071 0.750030 0.500014 Mn\n0.750056 0.749690 0.999888 Mn\n0.750036 0.416694 0.333284 Mn\n0.749947 0.083622 0.666844 Mn\n0.249983 0.583308 0.166413 Mn\n0.250141 0.250019 0.500215 Mn\n0.249712 0.916608 0.833416 Mn\n0.249660 0.249851 0.000091 Cu\n0.250087 0.916674 0.333374 Cu\n0.250488 0.583468 0.666579 Cu\n0.749984 0.416673 0.833305 Cu\n0.570676 0.423300 0.695174 Te\n0.566200 0.089052 0.027563 Te\n0.566247 0.755713 0.360920 Te\n0.432222 0.590570 0.527634 Te\n0.430968 0.257206 0.861364 Te\n0.432228 0.923953 0.194247 Te\n0.067836 0.733734 0.384567 Te\n0.068959 0.400961 0.717698 Te\n0.067788 0.066994 0.051189 Te\n0.933815 0.566413 0.550280 Te\n0.929307 0.234698 0.883782 Te\n0.933684 0.899743 0.216907 Te\n0.536531 0.764497 0.850326 Te\n0.535300 0.432157 0.183956 Te\n0.535387 0.099009 0.517510 Te\n0.462145 0.931080 0.684267 Te\n0.462319 0.597751 0.017289 Te\n0.462161 0.264639 0.350782 Te\n0.037853 0.055920 0.559572 Te\n0.037605 0.722442 0.892780 Te\n0.037883 0.389272 0.225944 Te\n0.964713 0.889593 0.726920 Te\n0.963461 0.555292 0.059571 Te\n0.964653 0.222758 0.393479 Te\n0.436127 0.244695 0.640441 Te\n0.435917 0.910477 0.972897 Te\n0.435813 0.577359 0.306272 Te\n0.562490 0.077387 0.807512 Te\n0.563049 0.743698 0.140641 Te\n0.563324 0.410536 0.474075 Te\n0.936841 0.935595 0.948905 Te\n0.936819 0.602304 0.282240 Te\n0.937457 0.269130 0.615709 Te\n0.063845 0.102161 0.782886 Te\n0.064068 0.767416 0.116004 Te\n0.064255 0.434297 0.449420 Te\n0.465879 0.900172 0.483257 Te\n0.467099 0.564150 0.817344 Te\n0.465939 0.233424 0.149984 Te\n0.535816 0.731789 0.649824 Te\n0.533996 0.397992 0.983538 Te\n0.535505 0.065190 0.316514 Te\n0.965945 0.610750 0.770848 Te\n0.964217 0.277018 0.104514 Te\n0.964525 0.943813 0.437964 Te\n0.034074 0.777736 0.605645 Te\n0.032929 0.444519 0.936957 Te\n0.034079 0.111018 0.272304 Te\n0.117505 0.483391 0.654852 O\n0.114396 0.150537 0.988905 O\n0.114716 0.817229 0.322273 O\n0.895302 0.646020 0.486098 O\n0.883914 0.317043 0.821180 O\n0.895136 0.979301 0.152692 O\n0.604735 0.696629 0.435398 O\n0.615953 0.367297 0.770962 O\n0.604715 0.030006 0.102027 O\n0.385651 0.535375 0.604102 O\n0.382575 0.200869 0.937277 O\n0.385253 0.868779 0.270714 O\n0.670788 0.955994 0.676433 O\n0.671133 0.622193 0.009631 O\n0.670921 0.289276 0.343053 O\n0.328663 0.788594 0.843452 O\n0.327473 0.456166 0.177139 O\n0.327669 0.123007 0.510422 O\n0.172514 0.888259 0.745228 O\n0.171350 0.554096 0.077880 O\n0.172349 0.221481 0.411834 O\n0.829113 0.053809 0.578610 O\n0.828827 0.720238 0.911640 O\n0.829216 0.387116 0.245103 O\n0.897053 0.188428 0.679724 O\n0.896740 0.854750 0.012852 O\n0.896818 0.521507 0.346231 O\n0.101455 0.021494 0.846545 O\n0.102259 0.686953 0.179640 O\n0.102258 0.353682 0.512977 O\n0.397657 0.968484 0.898041 O\n0.397973 0.635290 0.231364 O\n0.398685 0.302630 0.565416 O\n0.602819 0.135829 0.732369 O\n0.603179 0.802118 0.065463 O\n0.603188 0.468866 0.398862 O\n0.327720 0.702097 0.658542 O\n0.325757 0.368892 0.992878 O\n0.327371 0.035469 0.325094 O\n0.673909 0.877080 0.490943 O\n0.674608 0.535802 0.825908 O\n0.673975 0.210411 0.157572 O\n0.826063 0.780210 0.587768 O\n0.825408 0.446508 0.915199 O\n0.826026 0.113642 0.254396 O\n0.174187 0.613502 0.748291 O\n0.172274 0.278782 0.081850 O\n0.172670 0.945303 0.415285 O\n0.380502 0.371261 0.678841 O\n0.376635 0.038020 0.009946 O\n0.376530 0.704875 0.343230 O\n0.621561 0.538698 0.511009 O\n0.620054 0.204896 0.844742 O\n0.621575 0.872161 0.177696 O\n0.878528 0.694303 0.355495 O\n0.879919 0.361263 0.688357 O\n0.878424 0.027656 0.022184 O\n0.123483 0.525950 0.522143 O\n0.119488 0.195610 0.854527 O\n0.123322 0.859235 0.188770 O\n0.520133 0.990501 0.558427 O\n0.524549 0.655359 0.891224 O\n0.520240 0.323640 0.224970 O\n0.473947 0.821428 0.724343 O\n0.473190 0.488897 0.058001 O\n0.473806 0.155265 0.390895 O\n0.026671 0.740300 0.806634 O\n0.026220 0.406308 0.139508 O\n0.026173 0.072799 0.473226 O\n0.979775 0.907956 0.640905 O\n0.975437 0.573406 0.973186 O\n0.979824 0.241171 0.307460 O\n0.627065 0.294106 0.659330 O\n0.626207 0.960712 0.990396 O\n0.626189 0.627504 0.323832 O\n0.372162 0.126700 0.826689 O\n0.373597 0.793955 0.160009 O\n0.373614 0.460545 0.493344 O\n0.126418 0.978056 0.975941 O\n0.126440 0.644654 0.309196 O\n0.127786 0.311119 0.642247 O\n0.872915 0.143808 0.809590 O\n0.873748 0.807446 0.143628 O\n0.873865 0.474274 0.477107 O\n0.486643 0.673098 0.776762 O\n0.481519 0.342368 0.109575 O\n0.481527 0.009114 0.442900 O\n0.516973 0.840561 0.609660 O\n0.515385 0.506974 0.943378 O\n0.516708 0.173960 0.276266 O\n0.983123 0.926281 0.523889 O\n0.984508 0.593553 0.856896 O\n0.983269 0.259837 0.190456 O\n0.018524 0.760342 0.691763 O\n0.013292 0.426743 0.023133 O\n0.018555 0.093486 0.358405 O\n0.552916 0.684267 0.565690 O\n0.546284 0.348713 0.901288 O\n0.552765 0.017657 0.232423 O\n0.455813 0.514655 0.735287 O\n0.454617 0.181738 0.068272 O\n0.454619 0.848421 0.401636 O\n0.045419 0.651593 0.598521 O\n0.044123 0.318636 0.931335 O\n0.045268 0.984916 0.265083 O\n0.947252 0.815732 0.434276 O\n0.953614 0.484626 0.765443 O\n0.947200 0.149065 0.100995 O\n0.054300 0.851544 0.898672 O\n0.054014 0.518007 0.231904 O\n0.054155 0.184577 0.565251 O\n0.947284 0.017862 0.732947 O\n0.947942 0.683670 0.065448 O\n0.947486 0.350864 0.399150 O\n0.552757 0.149920 0.600952 O\n0.552055 0.815162 0.933952 O\n0.552567 0.482468 0.267461 O\n0.445881 0.981769 0.768005 O\n0.445689 0.648765 0.101334 O\n0.445925 0.315341 0.434746 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Mn",
"Cu",
"Te",
"O"
],
"chemical_system": "Cu-Mn-O-Te",
"density": 4.978145457486741,
"density_atomic": 0.061249054480148786,
"volume": 3134.7422687517314,
"volume_molar": 9.832218327471185,
"formula_full": "Mn20 Cu4 Te48 O120",
"formula_reduced": "Mn5Cu(Te2O5)6",
"formula_anonymous": "AB5C12D30",
"energy": -1254.87751416,
"energy_per_atom": -6.535820386249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1139.07751416,
"band_gap": 0.3717999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 96.0000367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.790000Z",
"spacegroup": 1
},
{
"id": "mp-697317",
"created_at": "2022-09-04T14:42:16.287754Z",
"structure_string": "Rb16 Y8 Ti8 P24 O96\n1.0\n10.360345 0.000000 0.000000\n0.000000 10.380566 0.000000\n0.000000 0.032189 20.682808\nRb Y Ti P O\n16 8 8 24 96\ndirect\n0.934263 0.676397 0.713686 Rb\n0.929377 0.678164 0.215856 Rb\n0.792361 0.041892 0.853110 Rb\n0.795064 0.040052 0.352973 Rb\n0.710467 0.453519 0.602565 Rb\n0.707215 0.457837 0.102830 Rb\n0.570995 0.820983 0.964182 Rb\n0.570636 0.818238 0.465559 Rb\n0.434263 0.323603 0.286314 Rb\n0.429377 0.321836 0.784144 Rb\n0.295064 0.959948 0.647027 Rb\n0.292361 0.958108 0.146890 Rb\n0.207215 0.542163 0.897170 Rb\n0.210467 0.546481 0.397435 Rb\n0.070636 0.181762 0.534441 Rb\n0.070995 0.179017 0.035818 Rb\n0.915876 0.833052 0.042149 Y\n0.852396 0.390261 0.423097 Y\n0.585962 0.667570 0.789820 Y\n0.584769 0.667205 0.294898 Y\n0.415876 0.166948 0.957851 Y\n0.352396 0.609739 0.576903 Y\n0.084769 0.332795 0.705102 Y\n0.085962 0.332430 0.210180 Y\n0.918046 0.835507 0.542077 Ti\n0.855575 0.394798 0.927962 Ti\n0.645644 0.101386 0.679616 Ti\n0.643112 0.107244 0.175285 Ti\n0.418046 0.164493 0.457923 Ti\n0.355575 0.605202 0.072038 Ti\n0.145644 0.898614 0.320384 Ti\n0.143112 0.892756 0.824715 Ti\n0.955700 0.006637 0.687051 P\n0.953282 0.012679 0.191644 P\n0.889894 0.720350 0.385836 P\n0.882627 0.704495 0.881141 P\n0.762325 0.364438 0.772927 P\n0.756464 0.364093 0.265448 P\n0.727089 0.117151 0.524029 P\n0.739169 0.133972 0.021666 P\n0.639101 0.799487 0.630300 P\n0.614133 0.794789 0.131927 P\n0.546192 0.489715 0.941530 P\n0.532473 0.472251 0.439922 P\n0.453282 0.987321 0.808356 P\n0.455700 0.993363 0.312949 P\n0.389894 0.279650 0.614164 P\n0.382627 0.295505 0.118859 P\n0.256464 0.635907 0.734552 P\n0.262325 0.635562 0.227073 P\n0.239169 0.866028 0.978334 P\n0.227089 0.882849 0.475971 P\n0.139101 0.200513 0.369700 P\n0.114133 0.205211 0.868073 P\n0.032473 0.527749 0.560078 P\n0.046192 0.510285 0.058470 P\n0.993324 0.643791 0.074611 O\n0.992876 0.674420 0.567176 O\n0.994478 0.805588 0.352737 O\n0.000902 0.781673 0.853851 O\n0.971677 0.919651 0.625511 O\n0.979968 0.919985 0.135582 O\n0.974009 0.454753 0.997795 O\n0.945931 0.462188 0.510459 O\n0.930167 0.578710 0.381383 O\n0.915105 0.556797 0.883105 O\n0.897210 0.392412 0.747060 O\n0.895938 0.395346 0.246653 O\n0.873250 0.765486 0.457525 O\n0.849794 0.755193 0.948276 O\n0.807301 0.990664 0.515129 O\n0.831981 0.021894 0.008823 O\n0.810155 0.014020 0.707149 O\n0.805049 0.016581 0.207020 O\n0.795586 0.223570 0.486560 O\n0.795207 0.255731 0.986552 O\n0.765970 0.336204 0.847615 O\n0.747755 0.315014 0.335550 O\n0.770726 0.729630 0.834423 O\n0.761132 0.743247 0.349953 O\n0.760023 0.779715 0.585976 O\n0.726712 0.770473 0.085334 O\n0.726269 0.158225 0.597182 O\n0.733716 0.162922 0.096018 O\n0.703639 0.244495 0.736847 O\n0.704329 0.254213 0.220496 O\n0.694695 0.483681 0.957334 O\n0.673996 0.481212 0.460661 O\n0.671211 0.478072 0.759528 O\n0.670872 0.483075 0.254197 O\n0.668977 0.745450 0.697180 O\n0.647226 0.743743 0.199384 O\n0.605062 0.102009 0.995974 O\n0.587837 0.094919 0.496470 O\n0.598664 0.943886 0.633873 O\n0.582435 0.943071 0.135278 O\n0.528023 0.041886 0.748389 O\n0.532871 0.056802 0.256381 O\n0.522043 0.582259 0.884868 O\n0.510502 0.539668 0.374435 O\n0.494129 0.723011 0.103082 O\n0.527097 0.727239 0.598124 O\n0.506074 0.853431 0.824282 O\n0.507901 0.859252 0.329300 O\n0.493324 0.356209 0.925389 O\n0.492876 0.325580 0.432824 O\n0.494478 0.194412 0.647263 O\n0.500902 0.218327 0.146149 O\n0.479968 0.080015 0.864418 O\n0.471677 0.080349 0.374489 O\n0.474009 0.545247 0.002205 O\n0.445931 0.537812 0.489541 O\n0.430167 0.421290 0.618617 O\n0.415105 0.443203 0.116895 O\n0.395938 0.604654 0.753347 O\n0.397210 0.607588 0.252940 O\n0.373250 0.234514 0.542475 O\n0.349794 0.244807 0.051724 O\n0.331981 0.978106 0.991177 O\n0.307301 0.009336 0.484871 O\n0.305049 0.983419 0.792980 O\n0.310155 0.985980 0.292851 O\n0.295207 0.744269 0.013448 O\n0.295586 0.776430 0.513440 O\n0.247755 0.684986 0.664450 O\n0.265970 0.663796 0.152385 O\n0.261132 0.256753 0.650047 O\n0.270726 0.270370 0.165577 O\n0.260023 0.220285 0.414024 O\n0.226712 0.229527 0.914666 O\n0.226269 0.841775 0.402818 O\n0.233716 0.837078 0.903982 O\n0.204329 0.745787 0.779504 O\n0.203639 0.755505 0.263153 O\n0.173996 0.518788 0.539339 O\n0.194695 0.516319 0.042666 O\n0.170872 0.516925 0.745803 O\n0.171211 0.521928 0.240472 O\n0.168977 0.254550 0.302820 O\n0.147226 0.256257 0.800616 O\n0.087837 0.905081 0.503530 O\n0.105062 0.897991 0.004026 O\n0.098664 0.056114 0.366127 O\n0.082435 0.056929 0.864722 O\n0.032871 0.943198 0.743619 O\n0.028023 0.958114 0.251611 O\n0.010502 0.460332 0.625565 O\n0.022043 0.417741 0.115132 O\n0.027097 0.272761 0.401876 O\n0.994129 0.276989 0.896918 O\n0.007901 0.140748 0.670700 O\n0.006074 0.146569 0.175718 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Rb",
"Y",
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Rb-Ti-Y",
"density": 3.5392602213103537,
"density_atomic": 0.06833431350996436,
"volume": 2224.3583375990993,
"volume_molar": 8.812762506382484,
"formula_full": "Rb16 Y8 Ti8 P24 O96",
"formula_reduced": "Rb2YTi(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -1205.09058536,
"energy_per_atom": -7.928227535263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1139.13858536,
"band_gap": 2.3093000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.584000Z",
"spacegroup": 4
},
{
"id": "mp-1203768",
"created_at": "2022-09-04T14:44:59.513474Z",
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H\n0.690624 0.711323 0.347231 H\n0.834309 0.301813 0.236281 H\n0.334309 0.198187 0.736281 H\n0.165691 0.698187 0.763719 H\n0.665691 0.801813 0.263719 H\n0.873296 0.093415 0.530663 H\n0.373296 0.406585 0.030663 H\n0.126704 0.906585 0.469337 H\n0.626704 0.593415 0.969337 H\n0.785648 0.987624 0.480256 H\n0.285648 0.512376 0.980256 H\n0.214352 0.012376 0.519744 H\n0.714352 0.487624 0.019744 H\n0.702352 0.092670 0.516603 H\n0.202352 0.407330 0.016603 H\n0.297648 0.907330 0.483397 H\n0.797648 0.592670 0.983397 H\n0.979497 0.110552 0.412844 H\n0.479497 0.389448 0.912844 H\n0.020503 0.889448 0.587156 H\n0.520503 0.610552 0.087156 H\n0.889291 0.127341 0.311110 H\n0.389291 0.372659 0.811110 H\n0.110709 0.872659 0.688890 H\n0.610709 0.627341 0.188890 H\n0.887952 0.006365 0.362196 H\n0.387952 0.493635 0.862196 H\n0.112048 0.993635 0.637804 H\n0.612048 0.506365 0.137804 H\n0.349634 0.191314 0.487231 H\n0.849634 0.308686 0.987231 H\n0.650366 0.808686 0.512769 H\n0.150366 0.691314 0.012769 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N\n0.655106 0.223365 0.218387 N\n0.155106 0.276635 0.718387 N\n0.344894 0.776635 0.781613 N\n0.844894 0.723365 0.281613 N\n0.778511 0.122284 0.407973 N\n0.278511 0.377716 0.907973 N\n0.221489 0.877716 0.592027 N\n0.721489 0.622284 0.092027 N\n0.749436 0.336327 0.368312 N\n0.249436 0.163673 0.868312 N\n0.250564 0.663673 0.631688 N\n0.750564 0.836327 0.131688 N\n0.518257 0.040099 0.301086 Cl\n0.018257 0.459901 0.801086 Cl\n0.481743 0.959901 0.698914 Cl\n0.981743 0.540099 0.198914 Cl\n",
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"updated_at": "2021-11-28T01:36:47.985000Z",
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},
{
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},
{
"id": "mp-1076513",
"created_at": "2022-09-04T14:47:10.558868Z",
"structure_string": "La28 Sm4 Mn28 Cu4 O80\n1.0\n-0.001452 -0.003961 11.348445\n11.733015 -0.012917 -0.001455\n-5.884059 15.868605 -5.678342\nLa Sm Mn Cu O\n28 4 28 4 80\ndirect\n0.292126 0.062070 0.110169 La\n0.298740 0.065429 0.611625 La\n0.298947 0.564947 0.613783 La\n0.799479 0.065743 0.613136 La\n0.803226 0.570428 0.106699 La\n0.800089 0.565556 0.613581 La\n0.186282 0.433479 0.386140 La\n0.181753 0.436218 0.891641 La\n0.185438 0.933492 0.384437 La\n0.184249 0.935291 0.890380 La\n0.685257 0.435273 0.385533 La\n0.685503 0.933447 0.387334 La\n0.687761 0.932494 0.893672 La\n0.046627 0.288402 0.109001 La\n0.049291 0.298994 0.613598 La\n0.048850 0.798130 0.612614 La\n0.549438 0.284100 0.108595 La\n0.548674 0.298303 0.614171 La\n0.550140 0.799372 0.110229 La\n0.549385 0.798011 0.613470 La\n0.435862 0.202099 0.386718 La\n0.439539 0.205648 0.889821 La\n0.434985 0.700097 0.384462 La\n0.444156 0.710912 0.892497 La\n0.934540 0.202163 0.385693 La\n0.936907 0.209712 0.891536 La\n0.934270 0.700544 0.384994 La\n0.931653 0.711303 0.893621 La\n0.286696 0.569900 0.108939 Sm\n0.794322 0.063198 0.108016 Sm\n0.690200 0.435216 0.892787 Sm\n0.042097 0.789249 0.107842 Sm\n0.001338 0.999754 0.499368 Mn\n0.001061 0.499998 0.499409 Mn\n0.500754 0.999370 0.499393 Mn\n0.502276 0.502029 0.002445 Mn\n0.501193 0.499926 0.499668 Mn\n0.252725 0.252417 0.002596 Mn\n0.250737 0.249872 0.499561 Mn\n0.250076 0.750431 0.000206 Mn\n0.251322 0.749597 0.499460 Mn\n0.751535 0.249363 0.000731 Mn\n0.750862 0.250008 0.499680 Mn\n0.750556 0.749384 0.499215 Mn\n0.104009 0.096283 0.249710 Mn\n0.107869 0.101888 0.751844 Mn\n0.108040 0.599145 0.250553 Mn\n0.107734 0.602010 0.752920 Mn\n0.608129 0.098395 0.251766 Mn\n0.608195 0.100921 0.751374 Mn\n0.602645 0.597377 0.243782 Mn\n0.605940 0.596743 0.749654 Mn\n0.355816 0.399988 0.246216 Mn\n0.359447 0.401932 0.753303 Mn\n0.352402 0.895790 0.246614 Mn\n0.356667 0.901202 0.748546 Mn\n0.854746 0.398052 0.246862 Mn\n0.854321 0.402048 0.749158 Mn\n0.859165 0.903190 0.250414 Mn\n0.855782 0.900968 0.749543 Mn\n0.997405 0.998980 0.001273 Cu\n0.998462 0.500213 0.000977 Cu\n0.496882 0.000520 0.999959 Cu\n0.748358 0.751054 0.001497 Cu\n0.111844 0.116702 0.475655 O\n0.112999 0.120797 0.981966 O\n0.110792 0.616526 0.474737 O\n0.114470 0.619486 0.985582 O\n0.610592 0.116000 0.474326 O\n0.612798 0.120298 0.983430 O\n0.610611 0.616324 0.474163 O\n0.615723 0.614199 0.976057 O\n0.134414 0.384871 0.021784 O\n0.135902 0.383401 0.524484 O\n0.129561 0.879568 0.023847 O\n0.136414 0.883483 0.525168 O\n0.633382 0.380374 0.019428 O\n0.635290 0.382768 0.524244 O\n0.633228 0.884365 0.020694 O\n0.635956 0.883139 0.523055 O\n0.361717 0.108677 0.476490 O\n0.365262 0.112644 0.978940 O\n0.360915 0.607217 0.473616 O\n0.363904 0.610445 0.978751 O\n0.861400 0.108233 0.474911 O\n0.864329 0.110432 0.981588 O\n0.861482 0.608610 0.474507 O\n0.860869 0.606861 0.981185 O\n0.384144 0.395767 0.025314 O\n0.385939 0.390607 0.523756 O\n0.384546 0.890575 0.020971 O\n0.387326 0.891596 0.525544 O\n0.882193 0.387466 0.015973 O\n0.886713 0.391917 0.524710 O\n0.882209 0.891286 0.024122 O\n0.884843 0.890443 0.522358 O\n0.123336 0.133385 0.153244 O\n0.101676 0.120060 0.640673 O\n0.122052 0.633847 0.151563 O\n0.101785 0.619902 0.641148 O\n0.628693 0.127179 0.152716 O\n0.602427 0.119760 0.640291 O\n0.614649 0.624565 0.140105 O\n0.601293 0.617104 0.639165 O\n0.460739 0.380344 0.357671 O\n0.473290 0.380005 0.859379 O\n0.457803 0.880007 0.358774 O\n0.470651 0.870381 0.848922 O\n0.960596 0.380233 0.358700 O\n0.967837 0.369492 0.849095 O\n0.963611 0.881629 0.360569 O\n0.970632 0.870473 0.850137 O\n0.358458 0.267723 0.140387 O\n0.353096 0.272771 0.641097 O\n0.359287 0.769950 0.139148 O\n0.351265 0.769680 0.638277 O\n0.854044 0.268328 0.138533 O\n0.849186 0.271302 0.638440 O\n0.877052 0.772149 0.151729 O\n0.850118 0.771050 0.637949 O\n0.210592 0.226520 0.361012 O\n0.217034 0.229397 0.861234 O\n0.213037 0.730346 0.361502 O\n0.217819 0.728951 0.861565 O\n0.712681 0.230360 0.361628 O\n0.712734 0.229393 0.861171 O\n0.708094 0.726140 0.357270 O\n0.717836 0.728838 0.850879 O\n0.423058 0.066646 0.250640 O\n0.421242 0.071496 0.749457 O\n0.415408 0.570436 0.243500 O\n0.421296 0.569511 0.750144 O\n0.916559 0.071500 0.245537 O\n0.921687 0.070426 0.749965 O\n0.922973 0.567610 0.249298 O\n0.921149 0.570405 0.750625 O\n0.172331 0.429920 0.250021 O\n0.172637 0.430856 0.750773 O\n0.166052 0.925233 0.244582 O\n0.172381 0.931250 0.750044 O\n0.670059 0.430532 0.248727 O\n0.671173 0.428631 0.755790 O\n0.674147 0.929485 0.251342 O\n0.671747 0.931653 0.749793 O\n",
"nsites": 144,
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"elements": [
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"Sm",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-La-Mn-O-Sm",
"density": 5.947045409544889,
"density_atomic": 0.06818822487398848,
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"volume_molar": 8.83164325091156,
"formula_full": "La28 Sm4 Mn28 Cu4 O80",
"formula_reduced": "La7SmMn7CuO20",
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"energy": -1241.3040629,
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"updated_at": "2021-11-28T01:37:56.833000Z",
"spacegroup": 1
},
{
"id": "mp-1201460",
"created_at": "2022-09-04T14:48:11.375667Z",
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Ba\n0.224225 0.602515 0.011435 Ba\n0.414149 0.217767 0.264480 Ba\n0.585851 0.782233 0.764480 Ba\n0.217767 0.585851 0.514480 Ba\n0.782233 0.414149 0.014480 Ba\n0.009764 0.973818 0.387716 Ba\n0.990236 0.026182 0.887716 Ba\n0.973818 0.990236 0.637716 Ba\n0.026182 0.009764 0.137716 Ba\n0.469420 0.513427 0.373511 Ba\n0.530580 0.486573 0.873511 Ba\n0.513427 0.530580 0.623511 Ba\n0.486573 0.469420 0.123511 Ba\n0.505060 0.978268 0.375406 In\n0.494940 0.021732 0.875406 In\n0.978268 0.494940 0.625406 In\n0.021732 0.505060 0.125406 In\n0.012096 0.505775 0.388936 In\n0.987904 0.494225 0.888936 In\n0.505775 0.987904 0.638936 In\n0.494225 0.012096 0.138936 In\n0.372316 0.687791 0.239983 In\n0.627684 0.312209 0.739983 In\n0.687791 0.627684 0.489983 In\n0.312209 0.372316 0.989983 In\n0.651521 0.330495 0.266023 In\n0.348479 0.669505 0.766023 In\n0.330495 0.348479 0.516023 In\n0.669505 0.651521 0.016023 In\n0.841238 0.836634 0.240662 In\n0.158762 0.163366 0.740662 In\n0.836634 0.158762 0.490662 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"elements": [
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"F"
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"formula_full": "Ba40 In24 F152",
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"updated_at": "2021-11-28T01:38:24.019000Z",
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},
{
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{
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{
"id": "mp-1076797",
"created_at": "2022-09-04T14:43:50.112113Z",
"structure_string": "La28 Sm4 Mn24 Fe8 O80\n1.0\n-0.001415 -0.009607 11.318567\n11.872407 0.001184 -0.001779\n-5.934055 15.854857 -5.671724\nLa Sm Mn Fe O\n28 4 24 8 80\ndirect\n0.297451 0.065152 0.110519 La\n0.303951 0.064339 0.610106 La\n0.300068 0.564880 0.610882 La\n0.794671 0.065195 0.610835 La\n0.799637 0.565748 0.109433 La\n0.799973 0.564710 0.611367 La\n0.189081 0.433941 0.388392 La\n0.189641 0.436416 0.891455 La\n0.192248 0.934531 0.387345 La\n0.191377 0.935706 0.889997 La\n0.688221 0.435599 0.388778 La\n0.682701 0.934538 0.388419 La\n0.690080 0.934247 0.890531 La\n0.044414 0.294777 0.110662 La\n0.050267 0.297074 0.612497 La\n0.048938 0.797654 0.610494 La\n0.553707 0.294056 0.110475 La\n0.549659 0.295260 0.612029 La\n0.546965 0.794962 0.110330 La\n0.550983 0.794190 0.611076 La\n0.439110 0.204891 0.388184 La\n0.444622 0.206090 0.889758 La\n0.437425 0.705130 0.387683 La\n0.440062 0.704221 0.889686 La\n0.936548 0.200741 0.387312 La\n0.934767 0.205756 0.889612 La\n0.937379 0.703522 0.386864 La\n0.940656 0.703929 0.890897 La\n0.294023 0.566804 0.109382 Sm\n0.796946 0.065209 0.108671 Sm\n0.688845 0.434820 0.891783 Sm\n0.048221 0.793758 0.110021 Sm\n0.002414 0.000101 0.499546 Mn\n0.001917 0.499687 0.499677 Mn\n0.501660 0.499803 0.499795 Mn\n0.253587 0.251690 0.001218 Mn\n0.251918 0.248947 0.499569 Mn\n0.252261 0.750241 0.499407 Mn\n0.751628 0.249412 0.500226 Mn\n0.751219 0.750487 0.499290 Mn\n0.103714 0.096567 0.247487 Mn\n0.108851 0.100947 0.750439 Mn\n0.109249 0.598977 0.248271 Mn\n0.108999 0.599069 0.750608 Mn\n0.609708 0.097306 0.248489 Mn\n0.609456 0.099154 0.753064 Mn\n0.604186 0.598480 0.247218 Mn\n0.609860 0.597954 0.752288 Mn\n0.357170 0.401661 0.247313 Mn\n0.360531 0.401652 0.751212 Mn\n0.352917 0.898956 0.244839 Mn\n0.358439 0.901212 0.750312 Mn\n0.858249 0.400328 0.249537 Mn\n0.856840 0.401172 0.752036 Mn\n0.858669 0.900381 0.248113 Mn\n0.860191 0.901917 0.751481 Mn\n0.004102 0.998912 0.001489 Fe\n0.003782 0.501302 0.001487 Fe\n0.505380 0.999965 0.000575 Fe\n0.502478 0.999824 0.499647 Fe\n0.504292 0.501753 0.001240 Fe\n0.254216 0.750244 0.001016 Fe\n0.753557 0.249960 0.000448 Fe\n0.756011 0.750673 0.001256 Fe\n0.111415 0.114028 0.471331 O\n0.110748 0.116049 0.976739 O\n0.109449 0.617756 0.473761 O\n0.114265 0.617574 0.979887 O\n0.612095 0.117589 0.480708 O\n0.615295 0.116141 0.978215 O\n0.610129 0.619426 0.476686 O\n0.614779 0.613919 0.975188 O\n0.135952 0.385986 0.027284 O\n0.135915 0.382297 0.526040 O\n0.135204 0.879271 0.026939 O\n0.139036 0.885005 0.526408 O\n0.635027 0.379916 0.020902 O\n0.633854 0.380942 0.523828 O\n0.639864 0.884331 0.025220 O\n0.631098 0.882349 0.518288 O\n0.366650 0.110214 0.479810 O\n0.365961 0.109856 0.975657 O\n0.360199 0.607244 0.475197 O\n0.362706 0.612181 0.976451 O\n0.859665 0.106897 0.473370 O\n0.862605 0.109223 0.979838 O\n0.859788 0.607476 0.474420 O\n0.860551 0.606642 0.974326 O\n0.387410 0.401731 0.028448 O\n0.384241 0.391310 0.523195 O\n0.385575 0.892455 0.022748 O\n0.387402 0.888959 0.520025 O\n0.882523 0.390792 0.020562 O\n0.885109 0.392633 0.525397 O\n0.889293 0.893608 0.029430 O\n0.885851 0.892694 0.525386 O\n0.102605 0.121664 0.140421 O\n0.105471 0.121332 0.640669 O\n0.105449 0.621981 0.139850 O\n0.102836 0.621367 0.641130 O\n0.609792 0.118124 0.140341 O\n0.601370 0.120071 0.643422 O\n0.607275 0.621242 0.140142 O\n0.602964 0.618742 0.642036 O\n0.460435 0.380738 0.357961 O\n0.468623 0.383133 0.860510 O\n0.454690 0.880533 0.355717 O\n0.459838 0.880687 0.860448 O\n0.961957 0.377886 0.358908 O\n0.962888 0.380477 0.860967 O\n0.965018 0.878656 0.357669 O\n0.959671 0.881179 0.861962 O\n0.356803 0.268505 0.140395 O\n0.353121 0.271554 0.641085 O\n0.352330 0.766532 0.138559 O\n0.355563 0.772411 0.640434 O\n0.846684 0.269047 0.139193 O\n0.850116 0.270912 0.641552 O\n0.861075 0.769587 0.140420 O\n0.849024 0.771726 0.640375 O\n0.213129 0.224790 0.357848 O\n0.215469 0.230791 0.860601 O\n0.211825 0.729014 0.358621 O\n0.208965 0.729461 0.861162 O\n0.708335 0.228841 0.359602 O\n0.708906 0.231648 0.862038 O\n0.707739 0.728817 0.358036 O\n0.710467 0.730457 0.861732 O\n0.421851 0.068671 0.249216 O\n0.422007 0.069961 0.750616 O\n0.414276 0.570517 0.244044 O\n0.420731 0.570845 0.749855 O\n0.914081 0.070342 0.244537 O\n0.920818 0.071343 0.750762 O\n0.922465 0.568399 0.248987 O\n0.921100 0.569143 0.750629 O\n0.170518 0.429449 0.249708 O\n0.173018 0.430761 0.751394 O\n0.164611 0.925235 0.243649 O\n0.170783 0.930647 0.750334 O\n0.671040 0.431201 0.249948 O\n0.671017 0.429797 0.756409 O\n0.671524 0.928749 0.249987 O\n0.671981 0.929958 0.750366 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 5.875085416487882,
"density_atomic": 0.06760606191018143,
"volume": 2129.986512027758,
"volume_molar": 8.907693466897635,
"formula_full": "La28 Sm4 Mn24 Fe8 O80",
"formula_reduced": "La7SmMn6(FeO10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1254.93535104,
"energy_per_atom": -8.714828826666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1141.89535104,
"band_gap": 0.1420000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 151.5505507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.966000Z",
"spacegroup": 1
},
{
"id": "mp-1198065",
"created_at": "2022-09-04T14:43:58.006775Z",
"structure_string": "Ba24 Mg24 B24 O72 F24\n1.0\n15.431967 8.898542 0.000000\n-15.431967 8.898542 0.000000\n0.000000 0.001870 8.247719\nBa Mg B O F\n24 24 24 72 24\ndirect\n0.098502 0.288598 0.796634 Ba\n0.288598 0.098502 0.296634 Ba\n0.911680 0.915272 0.783733 Ba\n0.915272 0.911680 0.283733 Ba\n0.114036 0.298659 0.293480 Ba\n0.298659 0.114036 0.793480 Ba\n0.786497 0.094890 0.822636 Ba\n0.094890 0.786497 0.322636 Ba\n0.595662 0.787881 0.808467 Ba\n0.787881 0.595662 0.308467 Ba\n0.290413 0.600362 0.825656 Ba\n0.600362 0.290413 0.325656 Ba\n0.801098 0.116495 0.323656 Ba\n0.116495 0.801098 0.823656 Ba\n0.409430 0.420562 0.794779 Ba\n0.420562 0.409430 0.294779 Ba\n0.418149 0.911844 0.836103 Ba\n0.911844 0.418149 0.336103 Ba\n0.916665 0.409092 0.837221 Ba\n0.409092 0.916665 0.337221 Ba\n0.802541 0.614850 0.810754 Ba\n0.614850 0.802541 0.310754 Ba\n0.300443 0.612902 0.326990 Ba\n0.612902 0.300443 0.826990 Ba\n0.243920 0.241527 0.532487 Mg\n0.241527 0.243920 0.032487 Mg\n0.959564 0.099926 0.035849 Mg\n0.099926 0.959564 0.535849 Mg\n0.964825 0.106044 0.531608 Mg\n0.106044 0.964825 0.031608 Mg\n0.600511 0.961929 0.582190 Mg\n0.961929 0.600511 0.082190 Mg\n0.101656 0.459960 0.580191 Mg\n0.459960 0.101656 0.080191 Mg\n0.742126 0.243049 0.079672 Mg\n0.243049 0.742126 0.579672 Mg\n0.967018 0.606016 0.589093 Mg\n0.606016 0.967018 0.089093 Mg\n0.743615 0.241867 0.583914 Mg\n0.241867 0.743615 0.083914 Mg\n0.106380 0.464588 0.087522 Mg\n0.464588 0.106380 0.587522 Mg\n0.743599 0.744421 0.055691 Mg\n0.744421 0.743599 0.555691 Mg\n0.461326 0.600726 0.055247 Mg\n0.600726 0.461326 0.555247 Mg\n0.466936 0.606191 0.543799 Mg\n0.606191 0.466936 0.043799 Mg\n0.602251 0.102188 0.579911 B\n0.102188 0.602251 0.079911 B\n0.600980 0.103913 0.080703 B\n0.103913 0.600980 0.580703 B\n0.102286 0.100744 0.535335 B\n0.100744 0.102286 0.035335 B\n0.939005 0.269331 0.567969 B\n0.269331 0.939005 0.067969 B\n0.272265 0.438125 0.553823 B\n0.438125 0.272265 0.053823 B\n0.268193 0.438557 0.050949 B\n0.438557 0.268193 0.550949 B\n0.937168 0.270516 0.069614 B\n0.270516 0.937168 0.569614 B\n0.770005 0.937970 0.553970 B\n0.937970 0.770005 0.053970 B\n0.771293 0.939135 0.067092 B\n0.939135 0.771293 0.567092 B\n0.439755 0.771221 0.566323 B\n0.771221 0.439755 0.066323 B\n0.439467 0.771796 0.075799 B\n0.771796 0.439467 0.575799 B\n0.602206 0.604674 0.055263 B\n0.604674 0.602206 0.555263 B\n0.872191 0.788689 0.024082 O\n0.788689 0.872191 0.524082 O\n0.293878 0.373947 0.525533 O\n0.373947 0.293878 0.025533 O\n0.969790 0.219866 0.495602 O\n0.219866 0.969790 0.995602 O\n0.970153 0.718178 0.619080 O\n0.718178 0.970153 0.119080 O\n0.682267 0.609712 0.041535 O\n0.609712 0.682267 0.541535 O\n0.337152 0.523606 0.579067 O\n0.523606 0.337152 0.079067 O\n0.218702 0.467707 0.127934 O\n0.467707 0.218702 0.627934 O\n0.847062 0.992473 0.983950 O\n0.992473 0.847062 0.483950 O\n0.526776 0.523814 0.052111 O\n0.523814 0.526776 0.552111 O\n0.596978 0.679424 0.070206 O\n0.679424 0.596978 0.570206 O\n0.835502 0.023689 0.560117 O\n0.023689 0.835502 0.060117 O\n0.022206 0.336720 0.051250 O\n0.336720 0.022206 0.551250 O\n0.023595 0.525143 0.584853 O\n0.525143 0.023595 0.084853 O\n0.107820 0.181246 0.527005 O\n0.181246 0.107820 0.027005 O\n0.521355 0.026897 0.579846 O\n0.026897 0.521355 0.079846 O\n0.025471 0.021416 0.034599 O\n0.021416 0.025471 0.534599 O\n0.872028 0.289703 0.103516 O\n0.289703 0.872028 0.603516 O\n0.995347 0.348855 0.636635 O\n0.348855 0.995347 0.136635 O\n0.680790 0.108137 0.090420 O\n0.108137 0.680790 0.590420 O\n0.607611 0.182632 0.590633 O\n0.182632 0.607611 0.090633 O\n0.684360 0.916687 0.578660 O\n0.916687 0.684360 0.078660 O\n0.179341 0.596613 0.569201 O\n0.596613 0.179341 0.069201 O\n0.095303 0.177060 0.043641 O\n0.177060 0.095303 0.543641 O\n0.836834 0.525450 0.562391 O\n0.525450 0.836834 0.062391 O\n0.351192 0.234951 0.526637 O\n0.234951 0.351192 0.026637 O\n0.417548 0.685525 0.063705 O\n0.685525 0.417548 0.563705 O\n0.915741 0.184605 0.052558 O\n0.184605 0.915741 0.552558 O\n0.470185 0.718291 0.509597 O\n0.718291 0.470185 0.009597 O\n0.748447 0.854515 0.099992 O\n0.854515 0.748447 0.599992 O\n0.792103 0.374070 0.598365 O\n0.374070 0.792103 0.098365 O\n0.495799 0.849769 0.638035 O\n0.849769 0.495799 0.138035 O\n0.677021 0.096840 0.570232 O\n0.096840 0.677021 0.070232 O\n0.350038 0.496886 0.993869 O\n0.496886 0.350038 0.493869 O\n0.851282 0.237996 0.573301 O\n0.237996 0.851282 0.073301 O\n0.185863 0.415520 0.559993 O\n0.415520 0.185863 0.059993 O\n0.353320 0.744523 0.553684 O\n0.744523 0.353320 0.053684 O\n0.944768 0.081271 0.282542 F\n0.081271 0.944768 0.782542 F\n0.245555 0.245046 0.280653 F\n0.245046 0.245555 0.780653 F\n0.442661 0.578594 0.297964 F\n0.578594 0.442661 0.797964 F\n0.760045 0.735171 0.306282 F\n0.735171 0.760045 0.806282 F\n0.970648 0.118753 0.781904 F\n0.118753 0.970648 0.281904 F\n0.614166 0.974023 0.837831 F\n0.974023 0.614166 0.337831 F\n0.079555 0.443658 0.334990 F\n0.443658 0.079555 0.834990 F\n0.474839 0.619238 0.796630 F\n0.619238 0.474839 0.296630 F\n0.125040 0.470769 0.835296 F\n0.470769 0.125040 0.335296 F\n0.740873 0.250652 0.332875 F\n0.250652 0.740873 0.832875 F\n0.944824 0.581608 0.837880 F\n0.581608 0.944824 0.337880 F\n0.751114 0.237159 0.832773 F\n0.237159 0.751114 0.332773 F\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"B",
"O",
"F"
],
"chemical_system": "B-Ba-F-Mg-O",
"density": 4.212620443290655,
"density_atomic": 0.0741660738798862,
"volume": 2265.186644126264,
"volume_molar": 8.1198052491669,
"formula_full": "Ba24 Mg24 B24 O72 F24",
"formula_reduced": "BaMgBO3F",
"formula_anonymous": "ABCDE3",
"energy": -1202.77647736,
"energy_per_atom": -7.159383793809523,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1142.22447736,
"band_gap": 4.1903,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.382673,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.015000Z",
"spacegroup": 9
}
]
}