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{
"id": "mp-1247610",
"created_at": "2022-09-04T14:43:53.187992Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O92\n1.0\n10.897786 -0.007180 -0.027969\n-0.009858 15.404631 -0.010354\n-0.027483 -0.007361 10.797732\nSr Ca Ti Mn O\n4 28 4 28 92\ndirect\n0.013298 0.119373 0.505692 Sr\n0.496531 0.381895 0.996524 Sr\n0.239684 0.385113 0.253122 Sr\n0.247486 0.118061 0.264612 Sr\n0.010923 0.117758 0.992042 Ca\n0.020350 0.625626 0.497065 Ca\n0.020619 0.626185 0.994621 Ca\n0.526534 0.129242 0.506388 Ca\n0.536337 0.121577 0.972376 Ca\n0.524680 0.625106 0.497818 Ca\n0.521605 0.625129 0.994726 Ca\n0.479231 0.384521 0.511051 Ca\n0.486481 0.867679 0.996058 Ca\n0.481519 0.864794 0.515486 Ca\n0.967875 0.386064 0.998968 Ca\n0.975637 0.381049 0.506883 Ca\n0.974050 0.870981 0.003589 Ca\n0.973039 0.871880 0.507194 Ca\n0.223788 0.380820 0.727440 Ca\n0.227600 0.868691 0.246661 Ca\n0.226714 0.869589 0.743825 Ca\n0.735973 0.387345 0.246975 Ca\n0.728684 0.380453 0.747553 Ca\n0.734345 0.865652 0.247243 Ca\n0.728595 0.871848 0.745452 Ca\n0.273209 0.115556 0.733921 Ca\n0.273749 0.626726 0.255957 Ca\n0.272116 0.625019 0.754888 Ca\n0.771549 0.116944 0.249695 Ca\n0.774156 0.123446 0.756815 Ca\n0.770949 0.625046 0.254576 Ca\n0.770742 0.625845 0.754237 Ca\n0.995933 0.991711 0.249885 Ti\n0.250888 0.993115 0.993500 Ti\n0.256302 0.245603 0.959340 Ti\n0.984014 0.251743 0.268215 Ti\n0.995295 0.996005 0.752921 Mn\n0.000765 0.503337 0.249002 Mn\n0.000200 0.501708 0.749834 Mn\n0.509187 0.984167 0.240525 Mn\n0.502275 0.997970 0.747944 Mn\n0.501435 0.506165 0.251340 Mn\n0.499926 0.502966 0.748714 Mn\n0.242382 0.991629 0.507427 Mn\n0.249345 0.503999 0.001503 Mn\n0.250221 0.504245 0.501275 Mn\n0.750475 0.997195 0.995640 Mn\n0.744785 0.999512 0.501350 Mn\n0.750168 0.504524 0.000744 Mn\n0.750632 0.501454 0.500893 Mn\n0.251731 0.250944 0.498895 Mn\n0.250020 0.747991 0.001560 Mn\n0.250498 0.748939 0.500187 Mn\n0.752253 0.249622 0.998966 Mn\n0.747633 0.250585 0.506636 Mn\n0.749825 0.749306 0.000050 Mn\n0.750410 0.748830 0.500246 Mn\n0.994657 0.251948 0.745584 Mn\n0.000380 0.746952 0.250032 Mn\n0.000207 0.749191 0.750346 Mn\n0.522138 0.258283 0.265639 Mn\n0.505080 0.250079 0.742876 Mn\n0.499821 0.748451 0.252081 Mn\n0.500396 0.748014 0.751400 Mn\n0.098716 0.268555 0.602055 O\n0.105750 0.771933 0.104570 O\n0.105845 0.772139 0.603163 O\n0.592592 0.251753 0.107113 O\n0.598013 0.267953 0.594216 O\n0.607280 0.772966 0.108704 O\n0.607994 0.766582 0.606863 O\n0.399548 0.221275 0.371886 O\n0.406269 0.231428 0.890361 O\n0.396037 0.726404 0.397222 O\n0.396769 0.730409 0.897946 O\n0.889779 0.234102 0.400992 O\n0.900143 0.234947 0.903119 O\n0.896700 0.729787 0.395574 O\n0.895674 0.730105 0.896013 O\n0.143347 0.242788 0.349346 O\n0.144574 0.230261 0.840286 O\n0.146887 0.730673 0.351371 O\n0.147202 0.730435 0.852882 O\n0.654258 0.219505 0.357184 O\n0.649151 0.229593 0.851413 O\n0.646890 0.728534 0.354013 O\n0.644702 0.728956 0.856089 O\n0.351576 0.264255 0.646136 O\n0.357478 0.772993 0.145578 O\n0.355314 0.769436 0.646086 O\n0.860127 0.271896 0.142343 O\n0.849526 0.273613 0.649621 O\n0.856991 0.769576 0.144308 O\n0.856514 0.771257 0.644897 O\n0.361583 0.490311 0.141981 O\n0.355318 0.484427 0.644984 O\n0.357296 0.991311 0.157853 O\n0.355160 0.978734 0.645749 O\n0.857525 0.482488 0.143687 O\n0.855912 0.479241 0.645106 O\n0.853479 0.980283 0.142668 O\n0.852523 0.977700 0.646485 O\n0.136433 0.005718 0.363421 O\n0.145489 0.022578 0.861509 O\n0.145892 0.521545 0.353153 O\n0.147548 0.516152 0.852357 O\n0.621820 0.030313 0.355203 O\n0.648557 0.019812 0.849156 O\n0.646735 0.520604 0.355302 O\n0.643876 0.520261 0.856551 O\n0.394749 0.020994 0.896121 O\n0.394911 0.521910 0.395797 O\n0.393983 0.517750 0.893763 O\n0.880837 0.016615 0.387052 O\n0.895304 0.014645 0.898768 O\n0.897149 0.518477 0.395681 O\n0.895775 0.518655 0.896535 O\n0.102106 0.483997 0.103462 O\n0.104810 0.481422 0.603969 O\n0.109118 0.984758 0.109275 O\n0.098971 0.978337 0.615734 O\n0.613344 0.486442 0.112995 O\n0.607360 0.483500 0.604153 O\n0.603817 0.985995 0.093499 O\n0.597880 0.980733 0.598295 O\n0.006673 0.376847 0.276592 O\n0.011262 0.375973 0.787668 O\n0.003925 0.871327 0.283738 O\n0.011141 0.873319 0.792481 O\n0.500363 0.379679 0.280750 O\n0.509322 0.375562 0.771808 O\n0.509157 0.871211 0.301113 O\n0.510651 0.874147 0.784977 O\n0.492573 0.123578 0.715565 O\n0.491663 0.628859 0.209948 O\n0.490377 0.625780 0.712646 O\n0.998554 0.130606 0.216528 O\n0.986021 0.125113 0.725138 O\n0.987828 0.625716 0.209155 O\n0.989259 0.625286 0.712124 O\n0.232202 0.150139 0.053310 O\n0.256885 0.117901 0.517384 O\n0.237378 0.629220 0.039554 O\n0.237225 0.626981 0.540043 O\n0.747645 0.123633 0.035144 O\n0.744642 0.125422 0.543239 O\n0.741004 0.627135 0.038575 O\n0.743830 0.624923 0.538865 O\n0.264373 0.377404 0.476073 O\n0.250624 0.358294 0.009129 O\n0.269352 0.873849 0.458745 O\n0.261997 0.877265 0.965270 O\n0.756216 0.374979 0.461285 O\n0.747711 0.375491 0.967200 O\n0.755090 0.874252 0.461337 O\n0.756048 0.873937 0.960886 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.282039689788743,
"density_atomic": 0.08606086347632964,
"volume": 1812.6706344621625,
"volume_molar": 6.997536995031826,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O92",
"formula_reduced": "SrCa7TiMn7O23",
"formula_anonymous": "ABC7D7E23",
"energy": -1216.5272235000002,
"energy_per_atom": -7.798251432692309,
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"energy_uncorrected": -1106.6192235,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 92.0218288,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.652000Z",
"spacegroup": 1
},
{
"id": "mp-26066",
"created_at": "2022-09-04T14:40:37.475600Z",
"structure_string": "Mn24 P4 O48\n1.0\n-4.763735 4.763735 9.498303\n4.763735 -4.763735 9.498303\n4.763735 4.763735 -9.498303\nMn P O\n24 4 48\ndirect\n0.979840 0.979840 0.459679 Mn\n0.875000 0.625000 0.750000 Mn\n0.599688 0.875000 0.224688 Mn\n0.020160 0.479840 0.000000 Mn\n0.375000 0.625000 0.250000 Mn\n0.229840 0.729840 0.959679 Mn\n0.270160 0.229840 0.500000 Mn\n0.729840 0.770160 0.500000 Mn\n0.479840 0.020160 0.000000 Mn\n0.520160 0.520160 0.540321 Mn\n0.125000 0.349688 0.724688 Mn\n0.650312 0.375000 0.775312 Mn\n0.875000 0.125000 0.250000 Mn\n0.150312 0.375000 0.275312 Mn\n0.375000 0.125000 0.250000 Mn\n0.375000 0.625000 0.750000 Mn\n0.125000 0.849688 0.224688 Mn\n0.375000 0.125000 0.750000 Mn\n0.625000 0.900312 0.775312 Mn\n0.625000 0.400312 0.275312 Mn\n0.770160 0.270160 0.040321 Mn\n0.099688 0.875000 0.724688 Mn\n0.875000 0.625000 0.250000 Mn\n0.875000 0.125000 0.750000 Mn\n0.750000 0.250000 0.500000 P\n0.250000 0.750000 0.500000 P\n0.500000 0.500000 0.000000 P\n0.000000 0.000000 0.000000 P\n0.168959 0.144523 0.673377 O\n0.081041 0.254418 0.475564 O\n0.555089 0.531903 0.738742 O\n0.468097 0.206839 0.023186 O\n0.694911 0.933653 0.476814 O\n0.712731 0.398677 0.518570 O\n0.504418 0.831041 0.975564 O\n0.305838 0.619892 0.518570 O\n0.944162 0.962731 0.814054 O\n0.566347 0.805089 0.523186 O\n0.183653 0.444911 0.976814 O\n0.880108 0.194162 0.481430 O\n0.245582 0.418959 0.524436 O\n0.894523 0.721146 0.475564 O\n0.971146 0.644523 0.975564 O\n0.745582 0.221146 0.826623 O\n0.055089 0.316347 0.023186 O\n0.212731 0.694162 0.314054 O\n0.394523 0.918959 0.173377 O\n0.355477 0.331041 0.326623 O\n0.956839 0.433653 0.238742 O\n0.581041 0.105477 0.826623 O\n0.293161 0.031903 0.976814 O\n0.004418 0.028854 0.673377 O\n0.648677 0.462731 0.018570 O\n0.793161 0.816347 0.261258 O\n0.471146 0.495582 0.326623 O\n0.369892 0.351323 0.814054 O\n0.869892 0.055838 0.018570 O\n0.380108 0.898677 0.685946 O\n0.281903 0.043161 0.476814 O\n0.683653 0.706839 0.738742 O\n0.668959 0.995582 0.024436 O\n0.066347 0.543161 0.761258 O\n0.778854 0.605477 0.524436 O\n0.444162 0.630108 0.981430 O\n0.855477 0.528854 0.024436 O\n0.148677 0.130108 0.185946 O\n0.537269 0.555838 0.185946 O\n0.456839 0.218097 0.523186 O\n0.601323 0.119892 0.314054 O\n0.101323 0.787269 0.481430 O\n0.805838 0.287269 0.685946 O\n0.278854 0.754418 0.173377 O\n0.194911 0.718097 0.761258 O\n0.968097 0.944911 0.261258 O\n0.781903 0.305089 0.238742 O\n0.037269 0.851323 0.981430 O\n",
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],
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"density": 4.257108393542534,
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"volume": 862.1864624627821,
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"formula_full": "Mn24 P4 O48",
"formula_reduced": "Mn6PO12",
"formula_anonymous": "AB6C12",
"energy": -634.70411369,
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"updated_at": "2021-11-28T01:35:02.414000Z",
"spacegroup": 142
},
{
"id": "mp-5802",
"created_at": "2022-09-04T14:44:21.250557Z",
"structure_string": "Mn20 Si12 O48\n1.0\n-5.994759 5.994759 5.994759\n5.994759 -5.994759 5.994759\n5.994759 5.994759 -5.994759\nMn Si O\n20 12 48\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.250000 0.875000 0.625000 Mn\n0.750000 0.625000 0.875000 Mn\n0.625000 0.875000 0.750000 Mn\n0.875000 0.625000 0.250000 Mn\n0.625000 0.250000 0.875000 Mn\n0.875000 0.750000 0.625000 Mn\n0.750000 0.125000 0.375000 Mn\n0.250000 0.375000 0.125000 Mn\n0.375000 0.125000 0.250000 Mn\n0.125000 0.375000 0.750000 Mn\n0.375000 0.750000 0.125000 Mn\n0.125000 0.250000 0.375000 Mn\n0.125000 0.875000 0.250000 Si\n0.875000 0.125000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.750000 0.875000 0.125000 Si\n0.125000 0.750000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.250000 0.125000 Si\n0.250000 0.125000 0.875000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.694018 0.088809 0.711299 O\n0.105209 0.982719 0.694018 O\n0.711299 0.517281 0.622490 O\n0.622490 0.711299 0.517281 O\n0.877510 0.394791 0.088809 O\n0.088809 0.877510 0.394791 O\n0.982719 0.694018 0.105209 O\n0.411191 0.105209 0.622490 O\n0.394791 0.805982 0.517281 O\n0.982719 0.788701 0.877510 O\n0.105209 0.622490 0.411191 O\n0.517281 0.394791 0.805982 O\n0.788701 0.877510 0.982719 O\n0.711299 0.694018 0.088809 O\n0.088809 0.711299 0.694018 O\n0.622490 0.411191 0.105209 O\n0.788701 0.411191 0.805982 O\n0.805982 0.517281 0.394791 O\n0.805982 0.788701 0.411191 O\n0.877510 0.982719 0.788701 O\n0.411191 0.805982 0.788701 O\n0.394791 0.088809 0.877510 O\n0.694018 0.105209 0.982719 O\n0.517281 0.622490 0.711299 O\n0.305982 0.911191 0.288701 O\n0.894791 0.017281 0.305982 O\n0.288701 0.482719 0.377510 O\n0.377510 0.288701 0.482719 O\n0.122490 0.605209 0.911191 O\n0.911191 0.122490 0.605209 O\n0.017281 0.305982 0.894791 O\n0.588809 0.894791 0.377510 O\n0.605209 0.194018 0.482719 O\n0.017281 0.211299 0.122490 O\n0.894791 0.377510 0.588809 O\n0.482719 0.605209 0.194018 O\n0.211299 0.122490 0.017281 O\n0.288701 0.305982 0.911191 O\n0.911191 0.288701 0.305982 O\n0.377510 0.588809 0.894791 O\n0.211299 0.588809 0.194018 O\n0.194018 0.482719 0.605209 O\n0.194018 0.211299 0.588809 O\n0.122490 0.017281 0.211299 O\n0.588809 0.194018 0.211299 O\n0.605209 0.911191 0.122490 O\n0.305982 0.894791 0.017281 O\n0.482719 0.377510 0.288701 O\n",
"nsites": 80,
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"elements": [
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"Si",
"O"
],
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"density": 4.246565651204336,
"density_atomic": 0.09283565598954333,
"volume": 861.7378651259912,
"volume_molar": 6.486883402513268,
"formula_full": "Mn20 Si12 O48",
"formula_reduced": "Mn5(SiO4)3",
"formula_anonymous": "A3B5C12",
"energy": -688.29597199,
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"updated_at": "2021-11-28T01:36:36.436000Z",
"spacegroup": 230
},
{
"id": "mp-1203466",
"created_at": "2022-09-04T14:45:42.359922Z",
"structure_string": "Zn2 Fe16 Ni6 O32\n1.0\n5.914314 5.914262 0.000000\n-5.914314 5.914262 0.000000\n0.000000 0.009431 8.361832\nZn Fe Ni O\n2 16 6 32\ndirect\n0.996075 0.996075 0.001185 Zn\n0.751482 0.751482 0.744046 Zn\n0.501837 0.996837 0.509613 Fe\n0.996837 0.501837 0.509613 Fe\n0.500646 0.500646 0.002516 Fe\n0.247550 0.247550 0.744778 Fe\n0.753269 0.248069 0.245550 Fe\n0.248069 0.753269 0.245550 Fe\n0.124927 0.124927 0.373366 Fe\n0.875360 0.373070 0.875586 Fe\n0.375563 0.120675 0.125098 Fe\n0.120675 0.375563 0.125098 Fe\n0.624309 0.624309 0.376970 Fe\n0.625326 0.123548 0.874994 Fe\n0.123548 0.625326 0.874994 Fe\n0.373070 0.875360 0.875586 Fe\n0.372754 0.372754 0.374317 Fe\n0.875465 0.875465 0.374878 Fe\n0.374498 0.623275 0.624035 Ni\n0.627011 0.873316 0.123954 Ni\n0.874943 0.122773 0.626033 Ni\n0.873316 0.627011 0.123954 Ni\n0.122773 0.874943 0.626033 Ni\n0.623276 0.374498 0.624035 Ni\n0.609203 0.377930 0.373785 O\n0.381436 0.115221 0.882279 O\n0.884906 0.884906 0.603735 O\n0.122734 0.607826 0.112279 O\n0.875470 0.632667 0.372139 O\n0.141531 0.857514 0.871750 O\n0.364391 0.364391 0.134841 O\n0.629692 0.127504 0.641396 O\n0.117597 0.889753 0.372864 O\n0.115221 0.381436 0.882279 O\n0.608324 0.890146 0.879879 O\n0.890146 0.608324 0.879879 O\n0.889753 0.117597 0.372864 O\n0.377930 0.609203 0.373785 O\n0.375984 0.375984 0.608595 O\n0.377720 0.882263 0.114803 O\n0.882263 0.377720 0.114803 O\n0.607826 0.122734 0.112279 O\n0.614797 0.614797 0.605374 O\n0.121497 0.121497 0.609288 O\n0.365785 0.133459 0.369502 O\n0.365974 0.633647 0.873830 O\n0.857514 0.141531 0.871750 O\n0.633647 0.365974 0.873830 O\n0.632667 0.875470 0.372139 O\n0.133459 0.365785 0.369502 O\n0.865811 0.865811 0.145351 O\n0.871979 0.367964 0.640671 O\n0.367964 0.871979 0.640671 O\n0.127504 0.629692 0.641396 O\n0.139365 0.139365 0.138299 O\n0.626978 0.626978 0.139556 O\n",
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"formula_full": "Zn2 Fe16 Ni6 O32",
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"id": "mp-1247623",
"created_at": "2022-09-04T14:43:00.625730Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O96\n1.0\n10.849965 0.001540 -0.002151\n0.002155 15.192027 -0.000790\n-0.002124 -0.000558 10.709959\nSr Ca Mn Cr O\n4 28 28 4 96\ndirect\n0.017212 0.124856 0.497031 Sr\n0.483082 0.375347 0.002572 Sr\n0.231907 0.375779 0.246787 Sr\n0.268526 0.124609 0.253845 Sr\n0.020265 0.124841 0.995335 Ca\n0.022641 0.625062 0.495208 Ca\n0.022513 0.625078 0.995918 Ca\n0.522575 0.124907 0.496228 Ca\n0.523845 0.124846 0.994510 Ca\n0.522639 0.625119 0.495583 Ca\n0.522481 0.625199 0.995678 Ca\n0.478221 0.374799 0.505526 Ca\n0.478208 0.874721 0.004138 Ca\n0.477645 0.875179 0.504777 Ca\n0.977409 0.375374 0.004026 Ca\n0.977061 0.375486 0.504873 Ca\n0.977152 0.874619 0.004263 Ca\n0.977540 0.874520 0.504465 Ca\n0.227494 0.375579 0.744058 Ca\n0.227885 0.874227 0.246194 Ca\n0.227724 0.874410 0.744924 Ca\n0.728337 0.374993 0.246493 Ca\n0.727629 0.374661 0.744923 Ca\n0.727180 0.875007 0.245667 Ca\n0.727285 0.875322 0.745268 Ca\n0.273260 0.124810 0.754617 Ca\n0.272469 0.625304 0.254203 Ca\n0.272830 0.625213 0.754664 Ca\n0.770046 0.124938 0.253781 Ca\n0.771743 0.125022 0.754717 Ca\n0.772553 0.625004 0.254311 Ca\n0.772441 0.624960 0.754526 Ca\n-0.000010 0.999395 0.751257 Mn\n0.999099 0.500772 0.250086 Mn\n0.999861 0.500240 0.749931 Mn\n0.500772 0.999256 0.250297 Mn\n0.500232 -0.000040 0.750211 Mn\n0.501541 0.501533 0.250770 Mn\n0.500021 0.500652 0.748480 Mn\n0.250801 0.998928 0.500919 Mn\n0.249317 0.501327 0.998729 Mn\n0.249882 0.500811 0.501444 Mn\n0.749653 0.999491 0.999711 Mn\n0.748689 0.999299 0.499893 Mn\n0.751348 0.500840 0.000335 Mn\n0.749984 0.500277 0.500326 Mn\n0.250454 0.250412 0.502266 Mn\n0.250041 0.749946 0.999710 Mn\n0.250170 0.749887 0.500015 Mn\n0.750866 0.249549 0.000150 Mn\n0.748743 0.250470 0.500134 Mn\n0.750115 0.750088 0.999886 Mn\n0.749884 0.749918 0.500133 Mn\n0.999788 0.250473 0.751194 Mn\n0.999896 0.749715 0.249982 Mn\n0.999967 0.749863 0.749993 Mn\n0.501995 0.249048 0.250757 Mn\n0.500136 0.249210 0.748761 Mn\n0.500282 0.750155 0.250227 Mn\n0.500097 0.750113 0.750041 Mn\n0.997702 0.997905 0.248710 Cr\n0.250058 0.998771 0.998122 Cr\n0.248994 0.249695 0.997156 Cr\n0.996798 0.251535 0.248816 Cr\n0.102530 0.267511 0.104107 O\n0.104815 0.271439 0.605629 O\n0.104077 0.770819 0.102986 O\n0.103937 0.770263 0.603068 O\n0.608800 0.266866 0.107197 O\n0.604371 0.269740 0.602410 O\n0.603993 0.770290 0.103006 O\n0.603972 0.770260 0.603026 O\n0.397666 0.232071 0.397912 O\n0.396181 0.229240 0.894277 O\n0.396032 0.729609 0.396969 O\n0.396183 0.729677 0.896934 O\n0.889638 0.232709 0.391630 O\n0.896054 0.230327 0.897885 O\n0.896071 0.729795 0.397072 O\n0.896161 0.729726 0.897004 O\n0.142361 0.234954 0.357591 O\n0.145044 0.229896 0.853461 O\n0.146234 0.729782 0.353100 O\n0.145978 0.729822 0.852881 O\n0.645919 0.229638 0.353804 O\n0.645899 0.230272 0.853638 O\n0.646105 0.729591 0.352952 O\n0.646108 0.729584 0.853073 O\n0.358164 0.265654 0.141481 O\n0.353770 0.269760 0.648104 O\n0.353975 0.770488 0.146779 O\n0.354036 0.770230 0.647021 O\n0.853385 0.269629 0.145674 O\n0.854945 0.269910 0.646354 O\n0.853924 0.770626 0.147048 O\n0.853984 0.770382 0.647042 O\n0.356662 0.485480 0.143899 O\n0.353900 0.480653 0.647296 O\n0.355335 0.978768 0.144691 O\n0.353909 0.979353 0.647892 O\n0.854219 0.479588 0.146828 O\n0.854020 0.479653 0.647010 O\n0.852973 0.980023 0.145831 O\n0.854911 0.980036 0.646422 O\n0.144015 0.013846 0.356224 O\n0.145220 0.019773 0.854090 O\n0.144776 0.521613 0.354686 O\n0.145781 0.520533 0.852336 O\n0.645915 0.020126 0.353025 O\n0.646411 0.020274 0.853058 O\n0.646160 0.520649 0.353821 O\n0.645475 0.519884 0.853711 O\n0.398201 0.018356 0.398316 O\n0.397083 0.019486 0.896632 O\n0.395585 0.519943 0.396712 O\n0.394826 0.521747 0.894669 O\n0.890280 0.016702 0.391594 O\n0.896091 0.019615 0.897968 O\n0.895616 0.520599 0.397241 O\n0.896092 0.520335 0.896880 O\n0.102042 0.481357 0.101530 O\n0.103553 0.479997 0.603487 O\n0.104437 0.980845 0.104597 O\n0.105231 0.978263 0.605217 O\n0.608821 0.483686 0.107485 O\n0.604278 0.480397 0.602337 O\n0.603894 0.979215 0.102737 O\n0.604053 0.979564 0.603060 O\n0.003859 0.375800 0.288274 O\n0.009714 0.375127 0.789616 O\n0.009308 0.874288 0.287857 O\n0.009895 0.874858 0.789778 O\n0.509209 0.375326 0.287676 O\n0.510223 0.375153 0.780639 O\n0.510140 0.874705 0.289415 O\n0.509888 0.874874 0.789431 O\n0.496563 0.124144 0.210744 O\n0.490418 0.124724 0.710532 O\n0.490438 0.625923 0.211360 O\n0.490484 0.625238 0.710338 O\n0.991222 0.124449 0.214099 O\n0.989546 0.124967 0.719293 O\n0.989949 0.625264 0.210715 O\n0.990036 0.625012 0.710624 O\n0.239446 0.124533 0.029074 O\n0.246290 0.124864 0.538666 O\n0.239651 0.625618 0.038911 O\n0.240341 0.625177 0.539654 O\n0.741472 0.124505 0.038952 O\n0.741080 0.124893 0.539023 O\n0.740750 0.625507 0.039010 O\n0.740212 0.625092 0.539418 O\n0.260635 0.375618 0.469397 O\n0.254437 0.374577 0.961795 O\n0.260367 0.874342 0.461021 O\n0.259636 0.875155 0.960797 O\n0.759418 0.375511 0.461229 O\n0.758770 0.375175 0.961287 O\n0.759638 0.874486 0.460870 O\n0.759880 0.874819 0.960584 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.472544082801655,
"density_atomic": 0.09063337250632003,
"volume": 1765.354146882738,
"volume_molar": 6.644506977360978,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O96",
"formula_reduced": "SrCa7Mn7CrO24",
"formula_anonymous": "ABC7D7E24",
"energy": -1231.80581942,
"energy_per_atom": -7.698786371375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1111.15381942,
"band_gap": 0.2398000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 92.0000446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.937000Z",
"spacegroup": 1
},
{
"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-1247668",
"created_at": "2022-09-04T14:44:00.585626Z",
"structure_string": "Ca32 Mn28 Al4 O90\n1.0\n10.887831 0.003382 -0.076352\n0.005266 15.149936 0.002955\n-0.075171 0.002416 10.746709\nCa Mn Al O\n32 28 4 90\ndirect\n0.013340 0.116501 0.495613 Ca\n0.018158 0.115802 0.996952 Ca\n0.021522 0.627892 0.497638 Ca\n0.022128 0.626151 0.994589 Ca\n0.534360 0.124432 0.496045 Ca\n0.526184 0.124751 0.995074 Ca\n0.527427 0.632796 0.508220 Ca\n0.525685 0.625578 0.979236 Ca\n0.484288 0.372639 0.994871 Ca\n0.491071 0.371674 0.506406 Ca\n0.478917 0.873757 0.999761 Ca\n0.479047 0.873171 0.509093 Ca\n0.971454 0.380138 0.002115 Ca\n0.964299 0.382481 0.500420 Ca\n0.977839 0.874456 0.005316 Ca\n0.973803 0.873101 0.504357 Ca\n0.234182 0.379653 0.247354 Ca\n0.232028 0.389756 0.765765 Ca\n0.231497 0.876342 0.244916 Ca\n0.228637 0.873911 0.748370 Ca\n0.729731 0.367089 0.240676 Ca\n0.728355 0.375301 0.748121 Ca\n0.730158 0.875173 0.245244 Ca\n0.727028 0.875312 0.743484 Ca\n0.262530 0.124894 0.238388 Ca\n0.267631 0.116752 0.759253 Ca\n0.245811 0.633383 0.245150 Ca\n0.270337 0.628228 0.754340 Ca\n0.773062 0.120144 0.256934 Ca\n0.776525 0.122933 0.755717 Ca\n0.779771 0.626168 0.256508 Ca\n0.774627 0.626745 0.753679 Ca\n0.003816 0.001848 0.249459 Mn\n0.997326 0.997888 0.750268 Mn\n0.000795 0.497694 0.250178 Mn\n0.996443 0.499250 0.750250 Mn\n0.497550 0.000953 0.745687 Mn\n0.510075 0.489454 0.239513 Mn\n0.500377 0.499725 0.748139 Mn\n0.251111 0.001099 0.002553 Mn\n0.249772 0.500833 0.003148 Mn\n0.240304 0.497917 0.507850 Mn\n0.750265 0.998606 0.996984 Mn\n0.748087 0.999754 0.497861 Mn\n0.751850 0.501235 0.997813 Mn\n0.746756 0.501924 0.499813 Mn\n0.250745 0.242363 0.471949 Mn\n0.249770 0.751016 0.999228 Mn\n0.251324 0.750918 0.498339 Mn\n0.756049 0.246459 0.005988 Mn\n0.750859 0.249682 0.502628 Mn\n0.749828 0.750179 0.000255 Mn\n0.750400 0.750606 0.498342 Mn\n0.998024 0.249369 0.760993 Mn\n0.999602 0.752626 0.250387 Mn\n0.999718 0.750478 0.749688 Mn\n0.498870 0.245106 0.249568 Mn\n0.513662 0.245058 0.753771 Mn\n0.498804 0.760121 0.253693 Mn\n0.499604 0.751347 0.750368 Mn\n0.515086 0.000623 0.230283 Al\n0.228844 0.995109 0.513909 Al\n0.271499 0.246596 0.983281 Al\n0.982167 0.249224 0.269964 Al\n0.105614 0.769713 0.104764 O\n0.106033 0.770388 0.603372 O\n0.601509 0.269203 0.107337 O\n0.604672 0.266858 0.603910 O\n0.601309 0.766596 0.104677 O\n0.603984 0.767702 0.603775 O\n0.407674 0.224888 0.400992 O\n0.400242 0.230520 0.885550 O\n0.392989 0.718280 0.388836 O\n0.394285 0.731481 0.895486 O\n0.894850 0.232171 0.407373 O\n0.899994 0.230007 0.910464 O\n0.894824 0.730227 0.394312 O\n0.894700 0.729157 0.896076 O\n0.135098 0.231846 0.341235 O\n0.155859 0.237126 0.846084 O\n0.141975 0.732421 0.357635 O\n0.145706 0.731291 0.852919 O\n0.649824 0.228399 0.350286 O\n0.657456 0.227729 0.861398 O\n0.642685 0.728342 0.353024 O\n0.644650 0.729013 0.854053 O\n0.347760 0.266108 0.144251 O\n0.353455 0.762017 0.147659 O\n0.355964 0.770978 0.644128 O\n0.868064 0.271074 0.147906 O\n0.861830 0.275675 0.644660 O\n0.854019 0.770507 0.147423 O\n0.854871 0.771841 0.644934 O\n0.355573 0.498429 0.163176 O\n0.360356 0.478434 0.637980 O\n0.356627 0.985127 0.147391 O\n0.356075 0.982578 0.631709 O\n0.852232 0.479835 0.150370 O\n0.850553 0.478509 0.646288 O\n0.857604 0.978288 0.144595 O\n0.852631 0.979208 0.645937 O\n0.153619 0.021218 0.359987 O\n0.142732 0.017664 0.855323 O\n0.155562 0.514691 0.353065 O\n0.148834 0.518773 0.853780 O\n0.637016 0.024088 0.357479 O\n0.643111 0.023467 0.851376 O\n0.625014 0.530788 0.355836 O\n0.647109 0.520275 0.850195 O\n0.392547 0.021732 0.894326 O\n0.394562 0.512916 0.898124 O\n0.893720 0.018987 0.391377 O\n0.892875 0.020405 0.893252 O\n0.896754 0.518122 0.396159 O\n0.897424 0.518512 0.899666 O\n0.105305 0.478741 0.105782 O\n0.096780 0.476616 0.610339 O\n0.106707 0.981404 0.105291 O\n0.097834 0.978754 0.608584 O\n0.604334 0.484977 0.094722 O\n0.602099 0.483271 0.601215 O\n0.610102 0.978481 0.098305 O\n0.602975 0.980650 0.601763 O\n0.017042 0.371756 0.281691 O\n0.015966 0.374322 0.787824 O\n0.012729 0.876526 0.290120 O\n0.010333 0.874680 0.791803 O\n0.500435 0.371857 0.294879 O\n0.501444 0.372101 0.778135 O\n0.497365 0.890686 0.294821 O\n0.508899 0.876245 0.786779 O\n0.482969 0.120102 0.218641 O\n0.482528 0.126335 0.703694 O\n0.486894 0.625208 0.717693 O\n0.993221 0.128614 0.212512 O\n0.994774 0.126750 0.710150 O\n0.998843 0.624755 0.212793 O\n0.989988 0.624891 0.710967 O\n0.233119 0.131638 0.030460 O\n0.236847 0.126920 0.538351 O\n0.238456 0.625009 0.033735 O\n0.244455 0.623667 0.536684 O\n0.741305 0.122897 0.044615 O\n0.744979 0.125578 0.542052 O\n0.738764 0.625835 0.041094 O\n0.743738 0.625840 0.538217 O\n0.265909 0.366581 0.480867 O\n0.253183 0.371060 0.981172 O\n0.263249 0.878309 0.460635 O\n0.262745 0.875923 0.963948 O\n0.749579 0.376801 0.457394 O\n0.757099 0.375675 0.963521 O\n0.756450 0.874946 0.459069 O\n0.760536 0.874588 0.957903 O\n",
"nsites": 154,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 4.092497397605531,
"density_atomic": 0.08687892370647163,
"volume": 1772.5818119053022,
"volume_molar": 6.931647519421801,
"formula_full": "Ca32 Mn28 Al4 O90",
"formula_reduced": "Ca16Mn14Al2O45",
"formula_anonymous": "A2B14C16D45",
"energy": -1180.3217893800002,
"energy_per_atom": -7.664427203766235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1071.78778938,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 92.0000024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.722000Z",
"spacegroup": 1
},
{
"id": "mp-1247722",
"created_at": "2022-09-04T14:40:40.158066Z",
"structure_string": "Sr4 Ca28 Mn28 Al4 O90\n1.0\n10.869341 -0.001869 -0.101859\n-0.001934 15.187126 0.008099\n-0.099701 0.006147 10.811688\nSr Ca Mn Al O\n4 28 28 4 90\ndirect\n0.002314 0.119452 0.500681 Sr\n0.498677 0.371655 0.990960 Sr\n0.244603 0.376718 0.247991 Sr\n0.257081 0.122980 0.237573 Sr\n0.007120 0.110886 0.004674 Ca\n0.017148 0.629242 0.499085 Ca\n0.019261 0.626847 0.996091 Ca\n0.535000 0.125233 0.495643 Ca\n0.530439 0.123733 0.995170 Ca\n0.524355 0.634107 0.510732 Ca\n0.523878 0.624785 0.979631 Ca\n0.496400 0.371408 0.509050 Ca\n0.480887 0.873272 0.998905 Ca\n0.478985 0.873490 0.508906 Ca\n0.973663 0.383011 0.004597 Ca\n0.961485 0.384381 0.499038 Ca\n0.978721 0.873660 0.006345 Ca\n0.973868 0.872587 0.503031 Ca\n0.234171 0.391119 0.763368 Ca\n0.233157 0.875779 0.245406 Ca\n0.227759 0.872027 0.748180 Ca\n0.738261 0.364627 0.244789 Ca\n0.733473 0.374430 0.749198 Ca\n0.733238 0.874344 0.245347 Ca\n0.728801 0.876065 0.741814 Ca\n0.264435 0.114448 0.758319 Ca\n0.240414 0.634030 0.242277 Ca\n0.268836 0.628476 0.755391 Ca\n0.767295 0.120476 0.255052 Ca\n0.778103 0.122157 0.756020 Ca\n0.777268 0.626761 0.254901 Ca\n0.772099 0.625410 0.755077 Ca\n0.002040 -0.000475 0.250902 Mn\n0.997632 0.995473 0.752778 Mn\n0.000726 0.499010 0.251838 Mn\n0.995398 0.499498 0.751582 Mn\n0.496185 0.000516 0.745205 Mn\n0.512055 0.490600 0.241967 Mn\n0.499108 0.500722 0.746494 Mn\n0.250717 0.000127 -0.000769 Mn\n0.249242 0.501934 0.002412 Mn\n0.237451 0.499242 0.511740 Mn\n0.750579 0.996560 0.995394 Mn\n0.745681 0.998371 0.496584 Mn\n0.753360 0.502483 0.999548 Mn\n0.744240 0.504069 0.500555 Mn\n0.252266 0.240394 0.478433 Mn\n0.249557 0.751367 0.998710 Mn\n0.249874 0.750557 0.498772 Mn\n0.762841 0.246286 0.005630 Mn\n0.749451 0.250544 0.503173 Mn\n0.749054 0.750193 0.998968 Mn\n0.748382 0.750778 0.498536 Mn\n0.004292 0.251211 0.762820 Mn\n0.998404 0.752498 0.250375 Mn\n0.998256 0.750080 0.749526 Mn\n0.501649 0.242828 0.247883 Mn\n0.515328 0.242618 0.751689 Mn\n0.497149 0.760063 0.254032 Mn\n0.499271 0.752025 0.751079 Mn\n0.515656 0.998984 0.228702 Al\n0.227378 0.992969 0.516023 Al\n0.275178 0.247013 0.975182 Al\n0.983255 0.250888 0.270220 Al\n0.106472 0.769900 0.106073 O\n0.104772 0.771195 0.604561 O\n0.616365 0.264870 0.116601 O\n0.606218 0.262738 0.603808 O\n0.601581 0.766099 0.105608 O\n0.603119 0.768223 0.604378 O\n0.403856 0.223019 0.393662 O\n0.408851 0.228165 0.886661 O\n0.389893 0.717559 0.388437 O\n0.394310 0.732354 0.895814 O\n0.886082 0.240433 0.398987 O\n0.908650 0.232186 0.911414 O\n0.891608 0.730761 0.392833 O\n0.893438 0.728782 0.894524 O\n0.131895 0.236861 0.348787 O\n0.174059 0.247029 0.816985 O\n0.139740 0.732049 0.359214 O\n0.145013 0.732674 0.852448 O\n0.647345 0.227474 0.355473 O\n0.661252 0.229578 0.861527 O\n0.640305 0.728322 0.353937 O\n0.643824 0.728113 0.854735 O\n0.359873 0.260336 0.134718 O\n0.352454 0.761276 0.147417 O\n0.356039 0.770287 0.644076 O\n0.876929 0.272340 0.142698 O\n0.868051 0.274464 0.640140 O\n0.854210 0.770712 0.145367 O\n0.854909 0.772846 0.642993 O\n0.361172 0.508054 0.161066 O\n0.357413 0.485228 0.639688 O\n0.359444 0.984939 0.142450 O\n0.355739 0.979076 0.633550 O\n0.852714 0.480698 0.150564 O\n0.848782 0.479502 0.646714 O\n0.860862 0.975606 0.139357 O\n0.854678 0.980427 0.643414 O\n0.146446 0.014502 0.364966 O\n0.143038 0.012718 0.855413 O\n0.154730 0.515609 0.356882 O\n0.147279 0.518773 0.853365 O\n0.633418 0.023594 0.359537 O\n0.641908 0.024734 0.852706 O\n0.623708 0.532905 0.359587 O\n0.645095 0.516670 0.851492 O\n0.392633 0.022589 0.892923 O\n0.392595 0.512566 0.895197 O\n0.884952 0.014489 0.384183 O\n0.890839 0.017116 0.890898 O\n0.893496 0.519232 0.396282 O\n0.896761 0.519276 0.899619 O\n0.104859 0.483530 0.107212 O\n0.094158 0.475694 0.612262 O\n0.109248 0.982617 0.107866 O\n0.098865 0.975532 0.613556 O\n0.609866 0.491875 0.100977 O\n0.599022 0.487969 0.599773 O\n0.613633 0.976689 0.099976 O\n0.602942 0.981264 0.602479 O\n0.011963 0.374782 0.283099 O\n0.010536 0.376037 0.792727 O\n0.011321 0.875111 0.289314 O\n0.006752 0.873159 0.793401 O\n0.494055 0.372923 0.293550 O\n0.497316 0.370763 0.761442 O\n0.493951 0.889967 0.294537 O\n0.511022 0.876374 0.787522 O\n0.493015 0.118754 0.215270 O\n0.480263 0.124970 0.701119 O\n0.487241 0.626464 0.719939 O\n0.992742 0.128006 0.219176 O\n0.999156 0.126322 0.724821 O\n0.998143 0.625785 0.213944 O\n0.988213 0.625088 0.711545 O\n0.220623 0.136954 0.015585 O\n0.241422 0.122229 0.535776 O\n0.235802 0.626146 0.030178 O\n0.238324 0.624916 0.539659 O\n0.750637 0.121491 0.041704 O\n0.751794 0.125395 0.539926 O\n0.740673 0.626687 0.039000 O\n0.743083 0.627290 0.540248 O\n0.268990 0.362959 0.499508 O\n0.248130 0.369041 0.985464 O\n0.262945 0.877348 0.461230 O\n0.264275 0.875883 0.963213 O\n0.741781 0.378775 0.461047 O\n0.754821 0.376198 0.965975 O\n0.753296 0.874176 0.459152 O\n0.758673 0.873627 0.955761 O\n",
"nsites": 154,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.241945946327293,
"density_atomic": 0.08629508863969271,
"volume": 1784.5743300988443,
"volume_molar": 6.97854403411555,
"formula_full": "Sr4 Ca28 Mn28 Al4 O90",
"formula_reduced": "Sr2Ca14Mn14Al2O45",
"formula_anonymous": "A2B2C14D14E45",
"energy": -1178.05434703,
"energy_per_atom": -7.6497035521428565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1069.52034703,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 92.0000011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.063000Z",
"spacegroup": 1
}
]
}