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{
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{
"id": "mp-1247683",
"created_at": "2022-09-04T14:44:30.813790Z",
"structure_string": "Ca32 Mn24 Al8 O84\n1.0\n10.904620 -0.010524 -0.062988\n-0.012730 15.308681 0.023206\n-0.061323 0.017870 10.818525\nCa Mn Al O\n32 24 8 84\ndirect\n0.015494 0.134311 0.488310 Ca\n0.013002 0.121356 0.996779 Ca\n0.008992 0.618988 0.512715 Ca\n0.021378 0.618294 0.996919 Ca\n0.525029 0.131196 0.508543 Ca\n0.519125 0.123116 0.975557 Ca\n0.530145 0.623647 0.494617 Ca\n0.539333 0.627595 0.005085 Ca\n0.491256 0.359816 0.007744 Ca\n0.483254 0.382619 0.512512 Ca\n0.501240 0.871116 0.978282 Ca\n0.488739 0.873017 0.496143 Ca\n0.973141 0.385150 0.008097 Ca\n0.990834 0.392300 0.499764 Ca\n0.976151 0.878848 0.001347 Ca\n0.976575 0.868827 0.524586 Ca\n0.224944 0.381409 0.263071 Ca\n0.241785 0.383252 0.746103 Ca\n0.245239 0.889639 0.249485 Ca\n0.234481 0.885743 0.759901 Ca\n0.727618 0.392151 0.255456 Ca\n0.721765 0.382899 0.749702 Ca\n0.738205 0.864798 0.242240 Ca\n0.725452 0.872622 0.748307 Ca\n0.247348 0.127474 0.245379 Ca\n0.282256 0.123953 0.742562 Ca\n0.267277 0.615721 0.267577 Ca\n0.239975 0.622103 0.733149 Ca\n0.730393 0.122782 0.242853 Ca\n0.735139 0.113500 0.750699 Ca\n0.779561 0.626057 0.258690 Ca\n0.782239 0.627039 0.762545 Ca\n0.006721 0.989375 0.252380 Mn\n0.992765 0.996781 0.759242 Mn\n0.997652 0.501312 0.251441 Mn\n0.006260 0.500141 0.757312 Mn\n0.496262 0.500944 0.246829 Mn\n0.502844 0.504297 0.742719 Mn\n0.254427 0.003539 0.001987 Mn\n0.250282 0.500382 0.500855 Mn\n0.746604 0.997170 0.998137 Mn\n0.732776 0.997705 0.511751 Mn\n0.748981 0.499909 0.002699 Mn\n0.754363 0.499006 0.500818 Mn\n0.267153 0.736909 0.995979 Mn\n0.243277 0.759204 0.480657 Mn\n0.768399 0.241199 0.984593 Mn\n0.761735 0.247953 0.490679 Mn\n0.758684 0.748909 0.004420 Mn\n0.757477 0.748143 0.506685 Mn\n0.994155 0.258898 0.750424 Mn\n0.005177 0.749308 0.259989 Mn\n0.008041 0.751737 0.760858 Mn\n0.504029 0.251366 0.745575 Mn\n0.507987 0.746266 0.258713 Mn\n0.505504 0.744699 0.752220 Mn\n0.506808 0.982384 0.227517 Al\n0.483441 0.993618 0.741982 Al\n0.221387 0.002934 0.518926 Al\n0.235451 0.493047 0.020779 Al\n0.246842 0.253425 0.951471 Al\n0.275096 0.241769 0.482845 Al\n0.980687 0.259253 0.260423 Al\n0.506890 0.261805 0.276030 Al\n0.131074 0.780528 0.619745 O\n0.531158 0.231984 0.124528 O\n0.620743 0.274883 0.616056 O\n0.605730 0.768099 0.108880 O\n0.602044 0.768614 0.605625 O\n0.384678 0.215825 0.362389 O\n0.390425 0.228322 0.884291 O\n0.406318 0.734004 0.404604 O\n0.414012 0.726364 0.906584 O\n0.878326 0.198979 0.354121 O\n0.893990 0.193399 0.848324 O\n0.906405 0.731842 0.414012 O\n0.907673 0.730381 0.906275 O\n0.122790 0.227661 0.329098 O\n0.151411 0.234851 0.815791 O\n0.176284 0.748604 0.292241 O\n0.149242 0.730151 0.864472 O\n0.639495 0.233526 0.361925 O\n0.641180 0.234329 0.858561 O\n0.661633 0.732043 0.360017 O\n0.657344 0.736300 0.860171 O\n0.372989 0.263245 0.623446 O\n0.918654 0.244630 0.106619 O\n0.914530 0.255438 0.594500 O\n0.871452 0.773866 0.145135 O\n0.860890 0.773815 0.654846 O\n0.358766 0.474360 0.134837 O\n0.358952 0.480841 0.642739 O\n0.364256 0.017711 0.163881 O\n0.343233 0.998450 0.637213 O\n0.853494 0.482055 0.147709 O\n0.862063 0.479992 0.645367 O\n0.852302 0.995855 0.172591 O\n0.848678 0.986361 0.655819 O\n0.133131 0.026308 0.364897 O\n0.144724 0.027535 0.857142 O\n0.142508 0.507339 0.354707 O\n0.174195 0.513665 0.865274 O\n0.587684 0.032523 0.351733 O\n0.637578 0.999884 0.856881 O\n0.644862 0.520745 0.347817 O\n0.637843 0.525820 0.857908 O\n0.390882 0.012100 0.890612 O\n0.394312 0.515827 0.393341 O\n0.896165 0.011683 0.908746 O\n0.898287 0.522348 0.393417 O\n0.896553 0.515509 0.900565 O\n0.100823 0.476813 0.112930 O\n0.114673 0.487422 0.613519 O\n0.111248 0.994516 0.107191 O\n0.083142 0.995291 0.607031 O\n0.602005 0.476794 0.102740 O\n0.615514 0.480682 0.600322 O\n0.608511 0.978403 0.102911 O\n0.588669 0.978400 0.612789 O\n0.993354 0.374328 0.281470 O\n0.015509 0.378466 0.788916 O\n0.013274 0.873275 0.303516 O\n0.021996 0.871306 0.798041 O\n0.500195 0.376555 0.289772 O\n0.498451 0.379852 0.792915 O\n0.480204 0.872356 0.272746 O\n0.463771 0.868251 0.762719 O\n0.507093 0.124437 0.722200 O\n0.480190 0.625395 0.209992 O\n0.466509 0.626761 0.708365 O\n0.999571 0.625481 0.212660 O\n0.004266 0.625955 0.723776 O\n0.202258 0.176792 0.058774 O\n0.224894 0.134205 0.529850 O\n0.243987 0.619994 0.048686 O\n0.227707 0.636853 0.514838 O\n0.732805 0.121191 0.028944 O\n0.740473 0.120020 0.533663 O\n0.749647 0.626471 0.042741 O\n0.748974 0.625532 0.546873 O\n0.230990 0.354521 0.475963 O\n0.254004 0.367102 0.982765 O\n0.268597 0.890938 0.464237 O\n0.275462 0.859366 0.022170 O\n0.773496 0.374863 0.460171 O\n0.760518 0.366900 0.972716 O\n0.762313 0.881183 0.457992 O\n0.764145 0.874599 0.971612 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.8258361950117514,
"density_atomic": 0.0819522726659405,
"volume": 1805.929172986914,
"volume_molar": 7.348351136701072,
"formula_full": "Ca32 Mn24 Al8 O84",
"formula_reduced": "Ca8Mn6Al2O21",
"formula_anonymous": "A2B6C8D21",
"energy": -1131.27853335,
"energy_per_atom": -7.643773873986487,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1033.53853335,
"band_gap": 0.1258000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 87.9999966,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.149000Z",
"spacegroup": 1
},
{
"id": "mp-1199734",
"created_at": "2022-09-04T14:42:40.219905Z",
"structure_string": "Cu2 H72 S16 N22 O36\n1.0\n-6.751087 6.751087 8.063519\n6.751087 -6.751087 8.063519\n6.751087 6.751087 -8.063519\nCu H S N O\n2 72 16 22 36\ndirect\n0.750000 0.250000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.222911 0.788357 0.438461 H\n0.400104 0.461643 0.934554 H\n0.349896 0.784450 0.561539 H\n0.527089 0.465550 0.065446 H\n0.215550 0.777089 0.565446 H\n0.538357 0.472911 0.938461 H\n0.211643 0.650104 0.434554 H\n0.534450 0.599896 0.061539 H\n0.993175 0.536491 0.575770 H\n0.789278 0.713509 0.956684 H\n0.960722 0.417406 0.424230 H\n0.756825 0.832594 0.043316 H\n0.582594 0.006825 0.543316 H\n0.286491 0.243175 0.075770 H\n0.463509 0.039278 0.456684 H\n0.167406 0.210722 0.924230 H\n0.989003 0.567861 0.456223 H\n0.638362 0.682139 0.921142 H\n0.111638 0.532780 0.543777 H\n0.760998 0.717220 0.078858 H\n0.467220 0.010998 0.578858 H\n0.317861 0.239003 0.956223 H\n0.432139 0.888362 0.421142 H\n0.282780 0.361638 0.043777 H\n0.821931 0.580324 0.758974 H\n0.928650 0.669676 0.741607 H\n0.821350 0.062957 0.241026 H\n0.928069 0.187043 0.258393 H\n0.937043 0.178069 0.758393 H\n0.330324 0.071931 0.258974 H\n0.419676 0.178650 0.241607 H\n0.812957 0.071350 0.741026 H\n0.957012 0.556903 0.777076 H\n0.970174 0.693097 0.900109 H\n0.779826 0.179936 0.222924 H\n0.792988 0.070064 0.099891 H\n0.820064 0.042988 0.599891 H\n0.306903 0.207012 0.277076 H\n0.443097 0.220174 0.400109 H\n0.929936 0.029826 0.722924 H\n0.992246 0.043962 0.480895 H\n0.186933 0.206038 0.448284 H\n0.563067 0.511351 0.519105 H\n0.757754 0.738649 0.551716 H\n0.488649 0.007754 0.051716 H\n0.793962 0.242246 0.980895 H\n0.956038 0.436933 0.948284 H\n0.261351 0.813067 0.019105 H\n0.918246 0.882112 0.379743 H\n0.247630 0.367888 0.536133 H\n0.502370 0.538503 0.620257 H\n0.831754 0.711497 0.463867 H\n0.461497 0.081754 0.963867 H\n0.632112 0.168246 0.879743 H\n0.117888 0.497630 0.036133 H\n0.288503 0.752370 0.120257 H\n0.074371 0.953363 0.440910 H\n0.237548 0.296637 0.621009 H\n0.512452 0.633461 0.559090 H\n0.675629 0.616539 0.378991 H\n0.366539 0.925629 0.878991 H\n0.703363 0.324371 0.940910 H\n0.046637 0.487548 0.121009 H\n0.383461 0.762452 0.059090 H\n0.029566 0.956517 0.553734 H\n0.347217 0.293483 0.573049 H\n0.402783 0.475832 0.446266 H\n0.720434 0.774168 0.426951 H\n0.524168 0.970434 0.926951 H\n0.706517 0.279566 0.053734 H\n0.043483 0.597217 0.073049 H\n0.225832 0.652783 0.946266 H\n0.953442 0.248001 0.544663 S\n0.046662 0.001999 0.205441 S\n0.703338 0.408779 0.455337 S\n0.796558 0.841221 0.794559 S\n0.591221 0.046558 0.294559 S\n0.998001 0.203442 0.044663 S\n0.751999 0.296662 0.705441 S\n0.158779 0.953338 0.955337 S\n0.094329 0.373271 0.752979 S\n0.129708 0.876729 0.221058 S\n0.620292 0.341350 0.247021 S\n0.655671 0.908650 0.778942 S\n0.658650 0.905671 0.278942 S\n0.123271 0.344329 0.252979 S\n0.626729 0.379708 0.721058 S\n0.091350 0.870292 0.747021 S\n0.250000 0.750000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.013839 0.513839 0.500000 N\n0.736161 0.736161 0.000000 N\n0.486161 0.986161 0.500000 N\n0.263839 0.263839 0.000000 N\n0.918111 0.625000 0.793111 N\n0.831889 0.125000 0.206889 N\n0.875000 0.081889 0.706889 N\n0.375000 0.168111 0.293111 N\n0.004620 0.960122 0.465068 N\n0.254946 0.289878 0.544499 N\n0.495054 0.539553 0.534932 N\n0.745380 0.710447 0.455501 N\n0.460447 0.995380 0.955501 N\n0.710122 0.254620 0.965068 N\n0.039878 0.504946 0.044499 N\n0.289553 0.745054 0.034932 N\n0.379928 0.125000 0.754928 N\n0.370072 0.625000 0.245072 N\n0.375000 0.620072 0.745072 N\n0.875000 0.629928 0.254928 N\n0.419981 0.195945 0.884744 O\n0.438800 0.054055 0.724037 O\n0.311200 0.535237 0.115256 O\n0.330019 0.714763 0.275963 O\n0.464763 0.580019 0.775963 O\n0.945945 0.669981 0.384744 O\n0.804055 0.688800 0.224037 O\n0.285237 0.561200 0.615256 O\n0.287740 0.125000 0.662740 O\n0.462260 0.625000 0.337260 O\n0.375000 0.712260 0.837260 O\n0.875000 0.537740 0.162740 O\n0.089176 0.502408 0.797631 O\n0.045222 0.747592 0.086768 O\n0.704778 0.291546 0.202369 O\n0.660824 0.958454 0.913232 O\n0.708454 0.910824 0.413232 O\n0.252408 0.339176 0.297631 O\n0.497592 0.295222 0.586768 O\n0.041546 0.954778 0.702369 O\n0.222470 0.382837 0.773579 O\n0.140742 0.867163 0.339633 O\n0.609258 0.448891 0.226421 O\n0.527530 0.801109 0.660367 O\n0.551109 0.777530 0.160367 O\n0.132837 0.472470 0.273579 O\n0.617163 0.390742 0.839633 O\n0.198891 0.859258 0.726421 O\n0.068422 0.322893 0.832475 O\n0.259583 0.927107 0.245530 O\n0.490417 0.235947 0.167525 O\n0.681578 0.014053 0.754470 O\n0.764053 0.931578 0.254470 O\n0.072893 0.318422 0.332475 O\n0.677107 0.509583 0.745530 O\n0.985947 0.740417 0.667525 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Cu",
"H",
"S",
"N",
"O"
],
"chemical_system": "Cu-H-N-O-S",
"density": 1.803747013005606,
"density_atomic": 0.10067686907323775,
"volume": 1470.0496882986783,
"volume_molar": 5.981652802114031,
"formula_full": "Cu2 H72 S16 N22 O36",
"formula_reduced": "CuH36S8N11O18",
"formula_anonymous": "AB8C11D18E36",
"energy": -801.68436821,
"energy_per_atom": -5.4167862716891895,
"energy_above_hull": null,
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"energy_uncorrected": -776.95236821,
"band_gap": 1.6715,
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"is_magnetic": false,
"total_magnetization": 0.0009248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.276000Z",
"spacegroup": 122
},
{
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{
"id": "mp-1247588",
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"structure_string": "Sr4 Ca28 Mn24 Cr8 O84\n1.0\n10.996254 -0.053083 -0.115032\n-0.070716 15.514679 -0.003859\n-0.111427 -0.001126 10.990452\nSr Ca Mn Cr O\n4 28 24 8 84\ndirect\n0.000213 0.114537 0.503938 Sr\n0.509501 0.384950 0.986207 Sr\n0.238062 0.386667 0.246079 Sr\n0.228677 0.119931 0.238379 Sr\n0.995360 0.108129 0.004043 Ca\n0.008927 0.624367 0.509488 Ca\n0.014145 0.622398 0.991874 Ca\n0.545287 0.126198 0.479110 Ca\n0.546382 0.128934 0.986806 Ca\n0.530321 0.630079 0.511118 Ca\n0.532893 0.621781 0.974240 Ca\n0.502161 0.380779 0.515551 Ca\n0.517682 0.859892 0.986296 Ca\n0.494298 0.866994 0.510269 Ca\n0.963692 0.388221 0.006335 Ca\n0.957711 0.387989 0.500225 Ca\n0.956150 0.879762 0.999143 Ca\n0.968794 0.871622 0.508942 Ca\n0.232959 0.405351 0.760143 Ca\n0.226889 0.887789 0.271525 Ca\n0.218869 0.871663 0.737490 Ca\n0.752852 0.383080 0.250693 Ca\n0.734191 0.385368 0.749137 Ca\n0.763484 0.869433 0.256665 Ca\n0.739666 0.865622 0.750154 Ca\n0.222704 0.109704 0.741035 Ca\n0.236942 0.625918 0.260654 Ca\n0.267596 0.630349 0.737973 Ca\n0.776812 0.118011 0.251678 Ca\n0.781822 0.118014 0.753027 Ca\n0.781696 0.621470 0.252596 Ca\n0.772248 0.623286 0.756807 Ca\n0.001737 0.502230 0.251225 Mn\n0.995484 0.500467 0.754063 Mn\n0.507132 0.982541 0.233418 Mn\n0.507870 0.990574 0.736953 Mn\n0.507540 0.496456 0.245273 Mn\n0.496044 0.503131 0.746259 Mn\n0.251432 0.520755 0.007778 Mn\n0.236374 0.497952 0.510071 Mn\n0.742974 0.999602 0.996871 Mn\n0.744831 0.997407 0.497200 Mn\n0.752177 0.504122 0.999746 Mn\n0.744641 0.504789 0.501184 Mn\n0.258893 0.755721 0.974122 Mn\n0.249558 0.751816 0.498126 Mn\n0.756197 0.249568 0.003205 Mn\n0.750716 0.249954 0.502358 Mn\n0.753828 0.745979 0.000045 Mn\n0.753550 0.746267 0.505232 Mn\n0.997674 0.750558 0.261390 Mn\n0.997083 0.750026 0.748981 Mn\n0.515398 0.258010 0.257271 Mn\n0.516233 0.248220 0.748860 Mn\n0.520836 0.748619 0.263284 Mn\n0.503315 0.747483 0.748195 Mn\n0.994049 0.996449 0.252115 Cr\n0.994981 0.993564 0.754275 Cr\n0.238666 0.992149 0.012034 Cr\n0.239384 0.998227 0.516979 Cr\n0.266779 0.233326 0.940513 Cr\n0.269481 0.241256 0.459157 Cr\n0.982961 0.253720 0.265537 Cr\n0.988277 0.256681 0.768370 Cr\n0.099402 0.770265 0.607418 O\n0.590068 0.254927 0.095302 O\n0.587587 0.252790 0.587317 O\n0.596181 0.754071 0.108689 O\n0.603879 0.763049 0.604447 O\n0.395476 0.192841 0.359375 O\n0.394670 0.185145 0.854198 O\n0.406402 0.696228 0.359775 O\n0.409591 0.730226 0.897359 O\n0.905087 0.243023 0.416038 O\n0.920302 0.237008 0.923507 O\n0.893502 0.730523 0.406599 O\n0.897480 0.732872 0.900655 O\n0.152204 0.248559 0.332158 O\n0.172402 0.252707 0.806689 O\n0.158993 0.749563 0.335985 O\n0.144948 0.735269 0.847104 O\n0.660557 0.223751 0.353679 O\n0.661890 0.226241 0.855045 O\n0.658000 0.720991 0.355572 O\n0.649480 0.727552 0.855286 O\n0.357061 0.766743 0.643544 O\n0.853710 0.278002 0.148654 O\n0.858432 0.279145 0.650882 O\n0.865856 0.770097 0.140780 O\n0.853473 0.770634 0.646950 O\n0.359879 0.517533 0.158609 O\n0.353238 0.494438 0.639129 O\n0.352151 0.002535 0.161619 O\n0.349484 0.996415 0.669274 O\n0.859627 0.485606 0.144059 O\n0.855008 0.480203 0.645917 O\n0.845876 0.978170 0.139968 O\n0.845133 0.977342 0.643475 O\n0.144874 0.009898 0.364215 O\n0.149337 0.003098 0.860699 O\n0.149174 0.510525 0.357152 O\n0.147529 0.527308 0.859313 O\n0.629991 0.024019 0.344913 O\n0.630799 0.030691 0.847199 O\n0.624808 0.530852 0.362555 O\n0.640916 0.516204 0.857802 O\n0.387395 0.512884 0.898150 O\n0.879216 0.012842 0.388100 O\n0.884025 0.011647 0.894790 O\n0.891373 0.519729 0.388929 O\n0.892660 0.518466 0.896050 O\n0.110825 0.482712 0.103897 O\n0.096564 0.475090 0.616657 O\n0.099568 0.974241 0.108443 O\n0.101196 0.975211 0.612209 O\n0.614551 0.493807 0.109252 O\n0.602542 0.490064 0.609575 O\n0.589718 0.992177 0.081041 O\n0.589394 0.994452 0.582298 O\n0.002289 0.380679 0.285446 O\n0.015635 0.380815 0.801410 O\n0.998884 0.872084 0.290915 O\n0.003160 0.870096 0.793474 O\n0.472191 0.381519 0.297763 O\n0.489553 0.375060 0.759843 O\n0.477425 0.869537 0.293076 O\n0.518730 0.871969 0.780261 O\n0.487458 0.626404 0.719400 O\n0.993850 0.128512 0.217232 O\n0.000891 0.127773 0.730273 O\n0.005896 0.628401 0.215299 O\n0.985659 0.624888 0.715758 O\n0.218397 0.134829 0.016437 O\n0.238378 0.131414 0.537148 O\n0.225927 0.654606 0.054747 O\n0.229856 0.626232 0.523692 O\n0.753598 0.124116 0.038439 O\n0.754103 0.123878 0.539018 O\n0.748250 0.625510 0.037306 O\n0.746380 0.625621 0.545394 O\n0.280950 0.359562 0.499190 O\n0.290889 0.327526 0.024566 O\n0.283489 0.880722 0.473258 O\n0.295214 0.875887 0.988999 O\n0.738198 0.379370 0.464470 O\n0.748675 0.377309 0.966056 O\n0.743886 0.871566 0.464786 O\n0.739328 0.872403 0.965955 O\n",
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{
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"elements": [
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"updated_at": "2021-11-28T01:36:03.779000Z",
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{
"id": "mp-683793",
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},
{
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{
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{
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