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{
"id": "mp-697313",
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"structure_string": "Al24 Tl10 Cd7 Si24 O96\n1.0\n-17.789954 0.000000 0.000000\n8.890350 15.415303 0.000000\n8.890289 -5.035078 -14.602370\nAl Tl Cd Si O\n24 10 7 24 96\ndirect\n0.238645 0.602020 0.027893 Al\n0.605545 0.967140 0.210281 Al\n0.426652 0.786798 0.397574 Al\n0.894993 0.790122 0.032245 Al\n0.240143 0.137084 0.209906 Al\n0.426598 0.136254 0.029549 Al\n0.743248 0.212956 0.138261 Al\n0.073455 0.601916 0.213173 Al\n0.259797 0.970919 0.397789 Al\n0.109443 0.395073 0.138449 Al\n0.607596 0.138628 0.397569 Al\n0.071967 0.965360 0.862759 Al\n0.924188 0.029321 0.138982 Al\n0.389435 0.860415 0.605291 Al\n0.896685 0.605848 0.861845 Al\n0.746679 0.031180 0.606491 Al\n0.924966 0.394955 0.785138 Al\n0.256236 0.790906 0.863096 Al\n0.575587 0.861051 0.970835 Al\n0.755850 0.860536 0.786835 Al\n0.108987 0.213898 0.969801 Al\n0.576499 0.216194 0.605802 Al\n0.390612 0.031084 0.785635 Al\n0.755190 0.394289 0.968938 Al\n0.989376 0.744682 0.734139 Tl\n0.002394 0.254496 0.250909 Tl\n0.816485 0.157314 0.408001 Tl\n0.498272 0.748934 0.747273 Tl\n0.243921 0.592010 0.837064 Tl\n0.000646 0.251239 0.751108 Tl\n0.248801 0.157832 0.407994 Tl\n0.685661 0.593124 0.837635 Tl\n0.244299 0.151666 0.835808 Tl\n0.501908 0.251446 0.751031 Tl\n0.992050 0.001585 0.994929 Cd\n0.994413 0.491904 0.996848 Cd\n0.504162 0.001520 0.994577 Cd\n0.436222 0.776072 0.222358 Cd\n0.506793 0.001827 0.511696 Cd\n0.439827 0.160629 0.219054 Cd\n0.061629 0.775504 0.221756 Cd\n0.428142 0.789927 0.034275 Si\n0.243890 0.603130 0.209708 Si\n0.605605 0.967001 0.396214 Si\n0.242414 0.137504 0.032345 Si\n0.071142 0.965520 0.210134 Si\n0.894583 0.603814 0.032586 Si\n0.931280 0.395154 0.141977 Si\n0.605129 0.137883 0.209988 Si\n0.429420 0.139594 0.395900 Si\n0.747549 0.036624 0.144195 Si\n0.255795 0.790151 0.396402 Si\n0.896057 0.790472 0.860950 Si\n0.105795 0.209562 0.143850 Si\n0.748601 0.211225 0.604007 Si\n0.255455 0.965113 0.860540 Si\n0.568454 0.857513 0.604742 Si\n0.392804 0.855225 0.790506 Si\n0.068808 0.604456 0.859171 Si\n0.105838 0.395430 0.961518 Si\n0.935500 0.037832 0.789846 Si\n0.752682 0.856051 0.963846 Si\n0.394149 0.039083 0.604553 Si\n0.752424 0.397568 0.789200 Si\n0.566097 0.210528 0.962228 Si\n0.338447 0.687113 0.018999 O\n0.067102 0.407111 0.026472 O\n0.631744 0.971590 0.041388 O\n0.498182 0.783963 0.005378 O\n0.500296 0.847838 0.146978 O\n0.292675 0.640773 0.146264 O\n0.222185 0.504890 0.214467 O\n0.868607 0.959487 0.028951 O\n0.070072 0.159612 0.041470 O\n0.337287 0.685592 0.307006 O\n0.632647 0.981731 0.320195 O\n0.220010 0.213336 0.001740 O\n0.508694 0.856087 0.358459 O\n0.333088 0.151133 0.021149 O\n0.869870 0.681112 0.021250 O\n0.712453 0.999087 0.494397 O\n0.002951 0.996182 0.217153 O\n0.623934 0.962976 0.595568 O\n0.295093 0.152127 0.145101 O\n0.788149 0.505682 0.001555 O\n0.000210 0.853627 0.152855 O\n0.162764 0.983317 0.313903 O\n0.991262 0.640181 0.143892 O\n0.618284 0.159436 0.028523 O\n0.877907 0.405418 0.037304 O\n0.507353 0.152465 0.150159 O\n0.338738 0.151457 0.319090 O\n0.841185 0.319637 0.153023 O\n0.556797 0.032770 0.157074 O\n0.132165 0.596369 0.157940 O\n0.502790 0.154018 0.356634 O\n0.711571 0.213029 0.217987 O\n0.206032 0.853134 0.357705 O\n0.000549 0.494775 0.217411 O\n0.880634 0.971056 0.838953 O\n0.496201 0.214370 0.493578 O\n0.786645 0.780323 0.788232 O\n0.631150 0.151126 0.312542 O\n0.163165 0.692672 0.314573 O\n0.007185 0.362802 0.153031 O\n0.791299 0.144283 0.153306 O\n0.723746 0.010360 0.222173 O\n0.368200 0.842451 0.403755 O\n0.557158 0.024465 0.401704 O\n0.832442 0.019797 0.155344 O\n0.132626 0.310982 0.154017 O\n0.988413 0.847780 0.843231 O\n0.277440 0.786174 0.494542 O\n0.725394 0.213967 0.502506 O\n0.007610 0.145773 0.153460 O\n0.865021 0.685824 0.850293 O\n0.171877 0.986322 0.850643 O\n0.431995 0.973187 0.593307 O\n0.632395 0.161409 0.591059 O\n0.281756 0.002897 0.787865 O\n0.202704 0.855343 0.843336 O\n0.994323 0.640038 0.841570 O\n0.833604 0.312245 0.677844 O\n0.365244 0.843922 0.688600 O\n0.209819 0.212453 0.222625 O\n0.499833 0.783156 0.504850 O\n0.122873 0.022946 0.156283 O\n0.007122 0.505921 0.786770 O\n0.792915 0.147438 0.638353 O\n0.290515 0.777891 0.790005 O\n0.492453 0.847068 0.636687 O\n0.867530 0.408821 0.838399 O\n0.429345 0.958959 0.838592 O\n0.163850 0.678881 0.849632 O\n0.658626 0.846440 0.680229 O\n0.492138 0.846799 0.854513 O\n0.120537 0.598001 0.965046 O\n0.376647 0.843967 0.977230 O\n0.007386 0.360389 0.853868 O\n0.846670 0.022724 0.687981 O\n0.007020 0.145113 0.853804 O\n0.209050 0.496208 0.986050 O\n0.708837 0.847446 0.856321 O\n0.378649 0.034525 0.401819 O\n0.013194 0.013716 0.789607 O\n0.290768 0.014416 0.503496 O\n0.134126 0.321529 0.978000 O\n0.667884 0.845362 0.980679 O\n0.492511 0.146612 0.638529 O\n0.777461 0.778986 0.990943 O\n0.365243 0.022565 0.677993 O\n0.666361 0.323672 0.687583 O\n0.943523 0.843790 0.966982 O\n0.132982 0.032370 0.976803 O\n0.776393 0.499263 0.788404 O\n0.707263 0.361728 0.852373 O\n0.494242 0.146968 0.855026 O\n0.490053 0.212952 0.987458 O\n0.367242 0.022748 0.966586 O\n0.943569 0.599270 0.975757 O\n0.655788 0.311696 0.977717 O\n",
"nsites": 161,
"nelements": 5,
"elements": [
"Al",
"Tl",
"Cd",
"Si",
"O"
],
"chemical_system": "Al-Cd-O-Si-Tl",
"density": 2.358730911117441,
"density_atomic": 0.040204589926485686,
"volume": 4004.5178994336065,
"volume_molar": 14.97873942007994,
"formula_full": "Al24 Tl10 Cd7 Si24 O96",
"formula_reduced": "Al24Tl10Cd7(SiO4)24",
"formula_anonymous": "A7B10C24D24E96",
"energy": -1201.52263571,
"energy_per_atom": -7.462873513726708,
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"energy_uncorrected": -1135.57063571,
"band_gap": 2.6653,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033519,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.822000Z",
"spacegroup": 1
},
{
"id": "mp-680222",
"created_at": "2022-09-04T14:43:14.994549Z",
"structure_string": "Si48 O96\n1.0\n11.464077 -19.856363 0.000000\n11.464077 19.856363 0.000000\n0.000000 0.000000 9.833695\nSi O\n48 96\ndirect\n0.469284 0.666991 0.337551 Si\n0.197707 0.530716 0.662449 Si\n0.925469 0.392125 0.154089 Si\n0.533344 0.925469 0.845911 Si\n0.666991 0.197707 0.662449 Si\n0.466656 0.392125 0.845911 Si\n0.925469 0.392125 0.845911 Si\n0.802293 0.333009 0.337551 Si\n0.802293 0.469284 0.337551 Si\n0.530716 0.333009 0.337551 Si\n0.533344 0.925469 0.154089 Si\n0.469284 0.802293 0.337551 Si\n0.533344 0.607875 0.845911 Si\n0.333009 0.530716 0.662449 Si\n0.074531 0.466656 0.845911 Si\n0.197707 0.666991 0.337551 Si\n0.607875 0.074531 0.845911 Si\n0.074531 0.466656 0.154089 Si\n0.466656 0.074531 0.845911 Si\n0.533344 0.607875 0.154089 Si\n0.530716 0.197707 0.337551 Si\n0.392125 0.466656 0.845911 Si\n0.666991 0.197707 0.337551 Si\n0.666991 0.469284 0.337551 Si\n0.392125 0.466656 0.154089 Si\n0.074531 0.607875 0.154089 Si\n0.392125 0.925469 0.154089 Si\n0.469284 0.666991 0.662449 Si\n0.607875 0.533344 0.154089 Si\n0.333009 0.802293 0.337551 Si\n0.392125 0.925469 0.845911 Si\n0.197707 0.530716 0.337551 Si\n0.802293 0.469284 0.662449 Si\n0.607875 0.533344 0.845911 Si\n0.469284 0.802293 0.662449 Si\n0.802293 0.333009 0.662449 Si\n0.466656 0.392125 0.154089 Si\n0.197707 0.666991 0.662449 Si\n0.925469 0.533344 0.154089 Si\n0.074531 0.607875 0.845911 Si\n0.925469 0.533344 0.845911 Si\n0.333009 0.530716 0.337551 Si\n0.530716 0.333009 0.662449 Si\n0.666991 0.469284 0.662449 Si\n0.466656 0.074531 0.154089 Si\n0.607875 0.074531 0.154089 Si\n0.530716 0.197707 0.662449 Si\n0.333009 0.802293 0.662449 Si\n0.394381 0.605619 0.297849 O\n0.394381 0.605619 0.702151 O\n0.595370 0.595370 0.802948 O\n0.605619 0.394381 0.702151 O\n0.472248 0.131535 0.740707 O\n0.868465 0.527752 0.259293 O\n0.463890 0.536110 0.840969 O\n0.333042 0.815061 0.500000 O\n0.906136 0.544816 0.000000 O\n0.595370 0.595370 0.197052 O\n0.536110 0.072220 0.840969 O\n0.211237 0.605619 0.297849 O\n0.659287 0.131535 0.259293 O\n0.093864 0.638680 0.000000 O\n0.659287 0.527752 0.259293 O\n0.737236 0.262764 0.709273 O\n0.394381 0.788763 0.702151 O\n0.184939 0.666958 0.500000 O\n0.788763 0.394381 0.297849 O\n0.000000 0.404630 0.197052 O\n0.595370 0.000000 0.197052 O\n0.072220 0.536110 0.159031 O\n0.525529 0.262764 0.290727 O\n0.211237 0.605619 0.702151 O\n0.455184 0.361320 0.000000 O\n0.072220 0.536110 0.840969 O\n0.638680 0.093864 0.000000 O\n0.131535 0.472248 0.740707 O\n0.737236 0.262764 0.290727 O\n0.788763 0.394381 0.702151 O\n0.340713 0.868465 0.740707 O\n0.927780 0.463890 0.840969 O\n0.472248 0.340713 0.259293 O\n0.666958 0.184939 0.500000 O\n0.262764 0.737236 0.709273 O\n0.131535 0.659287 0.259293 O\n0.361320 0.906136 0.000000 O\n0.184939 0.517981 0.500000 O\n0.666958 0.482019 0.500000 O\n0.482019 0.666958 0.500000 O\n0.394381 0.788763 0.297849 O\n0.527752 0.659287 0.740707 O\n0.000000 0.595370 0.802948 O\n0.093864 0.455184 0.000000 O\n0.517981 0.184939 0.500000 O\n0.527752 0.868465 0.740707 O\n0.536110 0.463890 0.840969 O\n0.737236 0.474471 0.709273 O\n0.000000 0.595370 0.197052 O\n0.659287 0.131535 0.740707 O\n0.525529 0.262764 0.709273 O\n0.536110 0.072220 0.159031 O\n0.404630 0.000000 0.197052 O\n0.404630 0.000000 0.802948 O\n0.906136 0.361320 0.000000 O\n0.404630 0.404630 0.197052 O\n0.868465 0.527752 0.740707 O\n0.659287 0.527752 0.740707 O\n0.638680 0.544816 0.000000 O\n0.815061 0.333042 0.500000 O\n0.463890 0.536110 0.159031 O\n0.262764 0.737236 0.290727 O\n0.404630 0.404630 0.802948 O\n0.000000 0.404630 0.802948 O\n0.472248 0.131535 0.259293 O\n0.595370 0.000000 0.802948 O\n0.544816 0.638680 0.000000 O\n0.605619 0.211237 0.702151 O\n0.262764 0.525529 0.290727 O\n0.340713 0.472248 0.740707 O\n0.463890 0.927780 0.840969 O\n0.527752 0.868465 0.259293 O\n0.333042 0.517981 0.500000 O\n0.605619 0.211237 0.297849 O\n0.474471 0.737236 0.290727 O\n0.131535 0.659287 0.740707 O\n0.517981 0.333042 0.500000 O\n0.472248 0.340713 0.740707 O\n0.815061 0.482019 0.500000 O\n0.455184 0.093864 0.000000 O\n0.474471 0.737236 0.709273 O\n0.340713 0.868465 0.259293 O\n0.868465 0.340713 0.740707 O\n0.927780 0.463890 0.159031 O\n0.527752 0.659287 0.259293 O\n0.361320 0.455184 0.000000 O\n0.536110 0.463890 0.159031 O\n0.868465 0.340713 0.259293 O\n0.482019 0.815061 0.500000 O\n0.131535 0.472248 0.259293 O\n0.544816 0.906136 0.000000 O\n0.340713 0.472248 0.259293 O\n0.262764 0.525529 0.709273 O\n0.605619 0.394381 0.297849 O\n0.463890 0.927780 0.159031 O\n0.737236 0.474471 0.290727 O\n",
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"density": 1.0697094015834516,
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"volume": 4476.983851874166,
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"formula_full": "Si48 O96",
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"updated_at": "2021-11-28T01:36:12.390000Z",
"spacegroup": 191
},
{
"id": "mp-1197493",
"created_at": "2022-09-04T14:39:11.432166Z",
"structure_string": "U4 H100 C48 N4 O32\n1.0\n0.000000 11.050518 0.000000\n0.000000 0.000000 12.915779\n13.810673 0.000000 0.000000\nU H C N O\n4 100 48 4 32\ndirect\n0.894722 0.001078 0.298144 U\n0.105278 0.501078 0.701856 U\n0.394722 0.501078 0.201856 U\n0.605278 0.001078 0.798144 U\n0.314030 0.120598 0.278708 H\n0.685970 0.620598 0.721292 H\n0.814030 0.620598 0.221292 H\n0.185970 0.120598 0.778708 H\n0.270623 0.126164 0.153881 H\n0.729377 0.626164 0.846119 H\n0.770623 0.626164 0.346119 H\n0.229377 0.126164 0.653881 H\n0.233880 0.229720 0.231497 H\n0.766120 0.729720 0.768503 H\n0.733880 0.729720 0.268503 H\n0.266120 0.229720 0.731497 H\n0.802671 0.722059 0.524891 H\n0.197329 0.222059 0.475109 H\n0.302671 0.222059 0.975109 H\n0.697329 0.722059 0.024891 H\n0.944602 0.765929 0.572111 H\n0.055398 0.265929 0.427889 H\n0.444602 0.265929 0.927889 H\n0.555398 0.765929 0.072111 H\n0.806552 0.830613 0.602731 H\n0.193448 0.330613 0.397269 H\n0.306552 0.330613 0.897269 H\n0.693448 0.830613 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{
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"structure_string": "Gd16 Fe56 B56\n1.0\n7.005685 0.000000 0.000000\n0.000000 6.988528 0.000000\n0.000000 0.000000 27.037212\nGd Fe B\n16 56 56\ndirect\n0.750000 0.250000 0.156363 Gd\n0.750000 0.250000 0.406109 Gd\n0.750000 0.250000 0.656363 Gd\n0.250000 0.750000 0.843637 Gd\n0.750000 0.250000 0.031311 Gd\n0.750000 0.250000 0.281296 Gd\n0.250000 0.750000 0.718704 Gd\n0.250000 0.750000 0.593891 Gd\n0.250000 0.750000 0.343637 Gd\n0.250000 0.750000 0.218704 Gd\n0.750000 0.250000 0.531311 Gd\n0.250000 0.750000 0.468689 Gd\n0.250000 0.750000 0.968689 Gd\n0.250000 0.750000 0.093891 Gd\n0.750000 0.250000 0.781296 Gd\n0.750000 0.250000 0.906109 Gd\n0.881041 0.865585 0.266744 Fe\n0.377323 0.366776 0.449150 Fe\n0.617130 0.863544 0.908551 Fe\n0.135963 0.382999 0.662150 Fe\n0.118959 0.365585 0.233256 Fe\n0.864288 0.881088 0.979520 Fe\n0.128834 0.126889 0.877169 Fe\n0.128834 0.373111 0.377169 Fe\n0.371166 0.126889 0.377169 Fe\n0.368690 0.376238 0.305048 Fe\n0.364288 0.118912 0.520480 Fe\n0.864288 0.618912 0.479520 Fe\n0.628834 0.626889 0.122831 Fe\n0.122677 0.366776 0.949150 Fe\n0.368690 0.123762 0.805048 Fe\n0.635712 0.881088 0.479520 Fe\n0.618959 0.865585 0.766744 Fe\n0.381041 0.365585 0.733256 Fe\n0.864037 0.617001 0.337850 Fe\n0.118959 0.134415 0.733256 Fe\n0.882870 0.863544 0.408551 Fe\n0.377323 0.133224 0.949150 Fe\n0.364288 0.381088 0.020480 Fe\n0.122677 0.133224 0.449150 Fe\n0.382870 0.136456 0.091449 Fe\n0.381041 0.134415 0.233256 Fe\n0.882870 0.636456 0.908551 Fe\n0.131310 0.123762 0.305048 Fe\n0.364037 0.117001 0.662150 Fe\n0.877323 0.866776 0.550850 Fe\n0.635963 0.617001 0.837850 Fe\n0.131310 0.376238 0.805048 Fe\n0.135712 0.381088 0.520480 Fe\n0.618959 0.634415 0.266744 Fe\n0.371166 0.373111 0.877169 Fe\n0.364037 0.382999 0.162150 Fe\n0.135712 0.118912 0.020480 Fe\n0.631310 0.623762 0.694952 Fe\n0.877323 0.633224 0.050850 Fe\n0.635963 0.882999 0.337850 Fe\n0.135963 0.117001 0.162150 Fe\n0.117130 0.363544 0.091449 Fe\n0.871166 0.626889 0.622831 Fe\n0.622677 0.866776 0.050850 Fe\n0.382870 0.363544 0.591449 Fe\n0.622677 0.633224 0.550850 Fe\n0.628834 0.873111 0.622831 Fe\n0.617130 0.636456 0.408551 Fe\n0.864037 0.882999 0.837850 Fe\n0.868690 0.876238 0.694952 Fe\n0.631310 0.876238 0.194952 Fe\n0.881041 0.634415 0.766744 Fe\n0.117130 0.136456 0.591449 Fe\n0.868690 0.623762 0.194952 Fe\n0.871166 0.873111 0.122831 Fe\n0.635712 0.618912 0.979520 Fe\n0.922122 0.933840 0.622627 B\n0.439709 0.422246 0.233582 B\n0.919356 0.947919 0.337691 B\n0.580644 0.947919 0.837691 B\n0.422122 0.066160 0.877373 B\n0.057993 0.081972 0.949226 B\n0.073138 0.069968 0.805474 B\n0.422122 0.433840 0.377373 B\n0.557993 0.918028 0.550774 B\n0.580644 0.552081 0.337691 B\n0.939709 0.922246 0.766418 B\n0.426862 0.430032 0.805474 B\n0.077878 0.066160 0.377373 B\n0.450828 0.417189 0.091592 B\n0.049172 0.082811 0.091592 B\n0.919356 0.552081 0.837691 B\n0.049172 0.417189 0.591592 B\n0.060291 0.077754 0.233582 B\n0.439709 0.077754 0.733582 B\n0.080644 0.447919 0.162309 B\n0.926862 0.930032 0.194526 B\n0.557993 0.581972 0.050774 B\n0.419356 0.052081 0.162309 B\n0.073138 0.430032 0.305474 B\n0.560291 0.577754 0.766418 B\n0.916826 0.550979 0.979597 B\n0.549172 0.582811 0.908408 B\n0.926862 0.569968 0.694526 B\n0.922122 0.566160 0.122627 B\n0.549172 0.917189 0.408408 B\n0.583174 0.949021 0.979597 B\n0.577878 0.566160 0.622627 B\n0.573138 0.569968 0.194526 B\n0.450828 0.082811 0.591592 B\n0.419356 0.447919 0.662309 B\n0.442007 0.081972 0.449226 B\n0.442007 0.418028 0.949226 B\n0.426862 0.069968 0.305474 B\n0.950828 0.917189 0.908408 B\n0.577878 0.933840 0.122627 B\n0.060291 0.422246 0.733582 B\n0.942007 0.581972 0.550774 B\n0.916826 0.949021 0.479597 B\n0.083174 0.050979 0.520403 B\n0.077878 0.433840 0.877373 B\n0.583174 0.550979 0.479597 B\n0.573138 0.930032 0.694526 B\n0.083174 0.449021 0.020403 B\n0.416826 0.050979 0.020403 B\n0.080644 0.052081 0.662309 B\n0.560291 0.922246 0.266418 B\n0.416826 0.449021 0.520403 B\n0.942007 0.918028 0.050774 B\n0.950828 0.582811 0.408408 B\n0.939709 0.577754 0.266418 B\n0.057993 0.418028 0.449226 B\n",
"nsites": 128,
"nelements": 3,
"elements": [
"Gd",
"Fe",
"B"
],
"chemical_system": "B-Fe-Gd",
"density": 7.838682107312142,
"density_atomic": 0.09669672108164551,
"volume": 1323.7263742575478,
"volume_molar": 6.2278644949245265,
"formula_full": "Gd16 Fe56 B56",
"formula_reduced": "Gd2(FeB)7",
"formula_anonymous": "A2B7C7",
"energy": -1134.8329411,
"energy_per_atom": -8.86588235234375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1134.8329411,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 53.284715,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.510000Z",
"spacegroup": 56
},
{
"id": "mp-1247708",
"created_at": "2022-09-04T14:48:22.943274Z",
"structure_string": "Ca32 Ti4 Mn28 O96\n1.0\n10.836445 0.000000 -0.002025\n0.000000 15.178315 0.000000\n-0.002001 0.000000 10.691971\nCa Ti Mn O\n32 4 28 96\ndirect\n0.022341 0.125000 0.496865 Ca\n0.019687 0.125000 0.994671 Ca\n0.022438 0.625000 0.495705 Ca\n0.022643 0.625000 0.996245 Ca\n0.523057 0.125000 0.495642 Ca\n0.523668 0.125000 0.995529 Ca\n0.522553 0.625000 0.495612 Ca\n0.522488 0.625000 0.995577 Ca\n0.478812 0.376002 0.004209 Ca\n0.477758 0.374829 0.504997 Ca\n0.478812 0.873998 0.004209 Ca\n0.477758 0.875171 0.504997 Ca\n0.977044 0.375603 0.003695 Ca\n0.977339 0.375492 0.504947 Ca\n0.977044 0.874397 0.003695 Ca\n0.977339 0.874508 0.504947 Ca\n0.228745 0.376428 0.246140 Ca\n0.227665 0.375356 0.744914 Ca\n0.228745 0.873572 0.246140 Ca\n0.227665 0.874644 0.744915 Ca\n0.727044 0.375118 0.245723 Ca\n0.727433 0.374815 0.745341 Ca\n0.727044 0.874882 0.245723 Ca\n0.727433 0.875185 0.745342 Ca\n0.273839 0.125000 0.255529 Ca\n0.272645 0.125000 0.752670 Ca\n0.272272 0.625000 0.253809 Ca\n0.272541 0.625000 0.754319 Ca\n0.769442 0.125000 0.254332 Ca\n0.772440 0.125000 0.755058 Ca\n0.772816 0.625000 0.254352 Ca\n0.772439 0.625000 0.754417 Ca\n0.998986 0.999187 0.249941 Ti\n0.250046 0.999360 0.999730 Ti\n0.250046 0.250640 0.999730 Ti\n0.998986 0.250813 0.249941 Ti\n0.000260 0.000348 0.749068 Mn\n0.000489 0.500727 0.250690 Mn\n0.999847 0.499873 0.749972 Mn\n0.500064 0.999630 0.251175 Mn\n0.501330 0.000427 0.749926 Mn\n0.499805 0.500150 0.250055 Mn\n0.500326 0.499932 0.749922 Mn\n0.251205 0.000231 0.500122 Mn\n0.250209 0.500740 0.999023 Mn\n0.250271 0.499943 0.500164 Mn\n0.748919 0.999452 0.000210 Mn\n0.749996 0.000289 0.501249 Mn\n0.750122 0.500091 0.000275 Mn\n0.749896 0.499876 0.499989 Mn\n0.251205 0.249769 0.500122 Mn\n0.250209 0.749260 0.999023 Mn\n0.250271 0.750057 0.500164 Mn\n0.748919 0.250548 0.000210 Mn\n0.749996 0.249711 0.501249 Mn\n0.750122 0.749909 0.000275 Mn\n0.749896 0.750124 0.499989 Mn\n0.000260 0.249652 0.749068 Mn\n0.000489 0.749273 0.250690 Mn\n0.999847 0.750127 0.749972 Mn\n0.500064 0.250370 0.251175 Mn\n0.501330 0.249573 0.749926 Mn\n0.499805 0.749850 0.250055 Mn\n0.500326 0.750068 0.749922 Mn\n0.105112 0.269691 0.104535 O\n0.103843 0.270036 0.602233 O\n0.104298 0.770550 0.103256 O\n0.103971 0.770262 0.602995 O\n0.602726 0.270370 0.102701 O\n0.603731 0.270338 0.602799 O\n0.603955 0.770206 0.103069 O\n0.603895 0.770239 0.602987 O\n0.396827 0.229433 0.397559 O\n0.396631 0.230787 0.893514 O\n0.396027 0.729765 0.396956 O\n0.396506 0.729327 0.896782 O\n0.892929 0.230738 0.397512 O\n0.896184 0.229988 0.897111 O\n0.896085 0.729414 0.397282 O\n0.896092 0.729774 0.897036 O\n0.146344 0.230817 0.355600 O\n0.143584 0.230531 0.852477 O\n0.146537 0.729382 0.353153 O\n0.146110 0.729434 0.852733 O\n0.646494 0.229705 0.353001 O\n0.646667 0.229545 0.852594 O\n0.646075 0.729736 0.352982 O\n0.646013 0.729724 0.853009 O\n0.356389 0.269308 0.147502 O\n0.353843 0.270068 0.647423 O\n0.354290 0.770343 0.146695 O\n0.353853 0.770216 0.646927 O\n0.852658 0.269417 0.144116 O\n0.853650 0.270434 0.647291 O\n0.853959 0.770460 0.147055 O\n0.853986 0.770315 0.647076 O\n0.354290 0.479656 0.146695 O\n0.353853 0.479783 0.646927 O\n0.356389 0.980691 0.147502 O\n0.353843 0.979931 0.647423 O\n0.853960 0.479539 0.147055 O\n0.853987 0.479684 0.647075 O\n0.852658 0.980582 0.144116 O\n0.853650 0.979565 0.647291 O\n0.146344 0.019182 0.355600 O\n0.143584 0.019468 0.852477 O\n0.146537 0.520617 0.353153 O\n0.146110 0.520565 0.852733 O\n0.646493 0.020294 0.353001 O\n0.646666 0.020454 0.852594 O\n0.646074 0.520263 0.352982 O\n0.646012 0.520275 0.853009 O\n0.396827 0.020566 0.397559 O\n0.396631 0.019212 0.893514 O\n0.396027 0.520234 0.396956 O\n0.396506 0.520672 0.896782 O\n0.892928 0.019261 0.397513 O\n0.896183 0.020011 0.897111 O\n0.896085 0.520585 0.397282 O\n0.896092 0.520225 0.897036 O\n0.104298 0.479449 0.103257 O\n0.103971 0.479737 0.602995 O\n0.105112 0.980308 0.104535 O\n0.103843 0.979963 0.602233 O\n0.603955 0.479793 0.103068 O\n0.603895 0.479760 0.602986 O\n0.602726 0.979629 0.102702 O\n0.603731 0.979661 0.602799 O\n0.008301 0.377261 0.287107 O\n0.009968 0.374857 0.788925 O\n0.008302 0.872739 0.287107 O\n0.009969 0.875143 0.788925 O\n0.510032 0.375251 0.289704 O\n0.509594 0.374828 0.789439 O\n0.510032 0.874749 0.289704 O\n0.509594 0.875172 0.789439 O\n0.490044 0.125000 0.211064 O\n0.490345 0.125000 0.710163 O\n0.490275 0.625000 0.210790 O\n0.490237 0.625000 0.710778 O\n0.991994 0.125000 0.213135 O\n0.989420 0.125000 0.710017 O\n0.990215 0.625000 0.210528 O\n0.990317 0.625000 0.710747 O\n0.241004 0.125000 0.036819 O\n0.240396 0.125000 0.539412 O\n0.240353 0.625000 0.039482 O\n0.240253 0.625000 0.539285 O\n0.740526 0.125000 0.039528 O\n0.739465 0.125000 0.540299 O\n0.740165 0.625000 0.039174 O\n0.740319 0.625000 0.539175 O\n0.259568 0.374815 0.460671 O\n0.258938 0.377289 0.962980 O\n0.259569 0.875185 0.460672 O\n0.258939 0.872711 0.962981 O\n0.759953 0.374866 0.460872 O\n0.759440 0.375212 0.960507 O\n0.759953 0.875134 0.460872 O\n0.759440 0.874788 0.960508 O\n",
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"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.294551306226415,
"density_atomic": 0.09098123609899043,
"volume": 1758.6043766861442,
"volume_molar": 6.619101935972514,
"formula_full": "Ca32 Ti4 Mn28 O96",
"formula_reduced": "Ca8TiMn7O24",
"formula_anonymous": "AB7C8D24",
"energy": -1246.9872211,
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"updated_at": "2021-11-28T01:38:49.682000Z",
"spacegroup": 6
},
{
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"created_at": "2022-09-04T14:48:12.523140Z",
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"elements": [
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"updated_at": "2021-11-28T01:38:28.307000Z",
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},
{
"id": "mp-555791",
"created_at": "2022-09-04T14:48:15.036095Z",
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{
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"created_at": "2022-09-04T14:45:16.315677Z",
"structure_string": "K20 Na12 Ta28 Nb4 O80\n1.0\n0.024989 -0.014356 11.499808\n11.388732 -0.015458 0.024525\n-5.727691 15.865280 -5.781568\nK Na Ta Nb O\n20 12 28 4 80\ndirect\n0.308336 0.064861 0.121159 K\n0.305943 0.565829 0.123003 K\n0.810584 0.058464 0.121495 K\n0.803851 0.554872 0.119672 K\n0.813722 0.567913 0.625181 K\n0.191972 0.944914 0.381126 K\n0.185822 0.930812 0.872033 K\n0.689754 0.438249 0.380450 K\n0.675689 0.429553 0.872657 K\n0.689146 0.936433 0.377679 K\n0.688133 0.932453 0.887757 K\n0.054895 0.313370 0.121151 K\n0.061504 0.812799 0.119957 K\n0.558658 0.308843 0.122229 K\n0.560865 0.808059 0.122346 K\n0.437718 0.193446 0.380145 K\n0.434412 0.694421 0.377236 K\n0.441946 0.700812 0.877994 K\n0.937274 0.687289 0.381722 K\n0.937594 0.692142 0.875558 K\n0.294424 0.069869 0.606882 Na\n0.313085 0.570315 0.614235 Na\n0.804776 0.068675 0.611135 Na\n0.188264 0.437042 0.384638 Na\n0.188743 0.433469 0.894166 Na\n0.042654 0.288649 0.604864 Na\n0.063484 0.803085 0.613453 Na\n0.556806 0.304566 0.612200 Na\n0.547078 0.788585 0.604470 Na\n0.437921 0.206721 0.894510 Na\n0.944655 0.198347 0.384637 Na\n0.940450 0.204906 0.889199 Na\n0.996848 0.001626 0.999615 Ta\n0.998980 0.002045 0.500572 Ta\n0.995238 0.500042 0.998168 Ta\n0.003806 0.503790 0.507228 Ta\n0.496326 0.999841 0.998385 Ta\n0.500053 0.002945 0.503061 Ta\n0.494559 0.499102 0.997318 Ta\n0.499685 0.502306 0.501106 Ta\n0.246349 0.251041 0.999486 Ta\n0.250917 0.256316 0.504989 Ta\n0.245658 0.747053 0.995074 Ta\n0.250588 0.752752 0.502626 Ta\n0.746754 0.248565 0.000545 Ta\n0.750328 0.251675 0.501060 Ta\n0.747642 0.746727 0.999118 Ta\n0.749757 0.753288 0.502315 Ta\n0.119510 0.129467 0.253089 Ta\n0.099139 0.109235 0.748233 Ta\n0.102811 0.625471 0.251043 Ta\n0.640886 0.111541 0.250862 Ta\n0.588016 0.076388 0.748083 Ta\n0.623488 0.606129 0.250056 Ta\n0.357688 0.392015 0.251400 Ta\n0.372923 0.895907 0.249437 Ta\n0.878737 0.374425 0.254773 Ta\n0.873647 0.382386 0.748724 Ta\n0.892991 0.874297 0.250673 Ta\n0.843833 0.899444 0.748416 Ta\n0.149173 0.564895 0.749257 Nb\n0.618582 0.611657 0.747925 Nb\n0.343530 0.411523 0.748916 Nb\n0.386287 0.924425 0.748216 Nb\n0.120271 0.126250 0.497211 O\n0.117261 0.123513 0.992010 O\n0.127947 0.627854 0.503356 O\n0.120310 0.621485 0.994970 O\n0.625195 0.127416 0.503922 O\n0.619478 0.125676 0.997711 O\n0.622360 0.627489 0.498097 O\n0.620348 0.622595 0.997168 O\n0.121371 0.375610 0.999849 O\n0.126827 0.380168 0.507422 O\n0.121691 0.875252 0.996489 O\n0.130308 0.884261 0.513433 O\n0.617448 0.370790 0.996071 O\n0.625472 0.377397 0.505726 O\n0.623118 0.876029 0.002896 O\n0.626780 0.881200 0.507218 O\n0.375118 0.129484 0.504025 O\n0.369111 0.125101 0.994928 O\n0.369597 0.623577 0.495710 O\n0.368859 0.623032 0.998062 O\n0.871635 0.123342 0.493083 O\n0.870195 0.124150 0.996358 O\n0.877802 0.629405 0.503522 O\n0.871197 0.621660 0.997595 O\n0.370090 0.375014 0.999603 O\n0.376304 0.381694 0.508969 O\n0.372969 0.876213 0.999097 O\n0.377315 0.879708 0.505440 O\n0.869440 0.370974 0.997087 O\n0.879164 0.376978 0.505832 O\n0.875962 0.876028 0.003004 O\n0.878954 0.882410 0.508900 O\n0.062160 0.073383 0.127127 O\n0.058172 0.092627 0.630325 O\n0.058094 0.571597 0.128368 O\n0.073488 0.576216 0.634056 O\n0.563843 0.070686 0.128416 O\n0.560910 0.076146 0.634837 O\n0.560476 0.566467 0.127391 O\n0.560898 0.579078 0.624929 O\n0.431570 0.428455 0.372356 O\n0.424178 0.432942 0.870695 O\n0.436429 0.937302 0.375593 O\n0.438400 0.941906 0.869937 O\n0.940544 0.428174 0.376567 O\n0.932114 0.426923 0.871875 O\n0.940616 0.924054 0.375183 O\n0.920768 0.937833 0.869207 O\n0.307101 0.310058 0.126381 O\n0.304717 0.303559 0.629487 O\n0.311016 0.813187 0.127362 O\n0.327430 0.811238 0.630377 O\n0.810583 0.305926 0.125909 O\n0.820988 0.299144 0.625395 O\n0.816204 0.803494 0.129792 O\n0.809673 0.813227 0.629105 O\n0.184668 0.203170 0.375762 O\n0.180766 0.202820 0.867147 O\n0.179489 0.700274 0.374887 O\n0.189921 0.684501 0.867480 O\n0.684357 0.194783 0.372850 O\n0.675349 0.174985 0.864193 O\n0.686307 0.693070 0.374046 O\n0.688801 0.687570 0.874139 O\n0.501959 0.005853 0.251811 O\n0.422472 0.104436 0.749050 O\n0.497951 0.493387 0.250725 O\n0.480912 0.508524 0.745528 O\n0.000786 0.005839 0.253029 O\n0.994612 0.983807 0.748240 O\n0.994734 0.498671 0.251889 O\n0.978978 0.508039 0.750295 O\n0.237769 0.503279 0.253498 O\n0.169971 0.388321 0.748435 O\n0.246588 0.006120 0.252506 O\n0.222966 0.996447 0.742167 O\n0.749629 0.495239 0.251020 O\n0.720104 0.451648 0.739564 O\n0.760752 0.000158 0.254026 O\n0.677005 0.925598 0.737580 O\n",
"nsites": 144,
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"elements": [
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"Ta",
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],
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"density": 6.220155058358426,
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"formula_full": "K20 Na12 Ta28 Nb4 O80",
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"updated_at": "2021-11-28T01:36:57.851000Z",
"spacegroup": 1
},
{
"id": "mp-1076203",
"created_at": "2022-09-04T14:46:25.608050Z",
"structure_string": "La20 Sm12 Cr24 Fe8 O80\n1.0\n-0.019493 -0.007018 11.034268\n11.477545 0.023219 -0.020190\n-5.696034 16.019286 -5.516786\nLa Sm Cr Fe O\n20 12 24 8 80\ndirect\n0.309636 0.062311 0.613876 La\n0.305590 0.564264 0.612928 La\n0.812343 0.062087 0.613990 La\n0.804004 0.566071 0.616372 La\n0.186708 0.435105 0.380953 La\n0.189018 0.435037 0.884606 La\n0.191932 0.935347 0.380216 La\n0.690793 0.434612 0.382072 La\n0.688959 0.936549 0.379637 La\n0.050450 0.309508 0.120031 La\n0.055129 0.302881 0.616910 La\n0.057099 0.807777 0.618470 La\n0.554957 0.301348 0.614676 La\n0.438865 0.191769 0.378299 La\n0.436543 0.195707 0.884387 La\n0.435392 0.693869 0.380797 La\n0.439842 0.697219 0.887137 La\n0.939283 0.198953 0.382220 La\n0.941500 0.192305 0.882892 La\n0.946549 0.690274 0.382172 La\n0.304787 0.059977 0.112910 Sm\n0.303829 0.565874 0.115073 Sm\n0.800516 0.062312 0.110135 Sm\n0.803629 0.561781 0.118003 Sm\n0.188390 0.939739 0.884562 Sm\n0.701556 0.436324 0.892461 Sm\n0.694228 0.935763 0.883824 Sm\n0.052220 0.803910 0.116743 Sm\n0.553691 0.302961 0.114442 Sm\n0.546608 0.804112 0.118486 Sm\n0.557416 0.796728 0.614154 Sm\n0.938680 0.702612 0.887366 Sm\n0.004790 0.999713 0.000304 Cr\n0.001978 0.996461 0.496182 Cr\n0.003207 0.501847 0.997599 Cr\n0.002260 0.502528 0.503605 Cr\n0.504560 0.997254 0.998144 Cr\n0.506988 0.998922 0.503807 Cr\n0.505716 0.500290 0.000561 Cr\n0.503194 0.498215 0.500427 Cr\n0.253860 0.251042 0.002761 Cr\n0.252593 0.249389 0.501364 Cr\n0.250429 0.750472 0.000052 Cr\n0.254862 0.752164 0.502041 Cr\n0.750144 0.247290 0.996319 Cr\n0.753036 0.249704 0.501483 Cr\n0.752758 0.748781 0.001998 Cr\n0.751699 0.750887 0.498452 Cr\n0.116580 0.119771 0.242882 Cr\n0.120583 0.120965 0.745407 Cr\n0.120734 0.623912 0.241941 Cr\n0.620690 0.124364 0.241380 Cr\n0.618625 0.620317 0.247759 Cr\n0.369548 0.882848 0.253916 Cr\n0.859755 0.376881 0.246547 Cr\n0.870030 0.876273 0.750593 Cr\n0.112484 0.613201 0.753598 Fe\n0.614965 0.100071 0.747781 Fe\n0.617226 0.608608 0.754157 Fe\n0.368185 0.388408 0.245868 Fe\n0.368965 0.398303 0.756433 Fe\n0.374472 0.896037 0.755374 Fe\n0.856671 0.400808 0.755304 Fe\n0.862719 0.897635 0.246791 Fe\n0.112478 0.111820 0.474971 O\n0.116261 0.109549 0.974057 O\n0.116508 0.618615 0.481235 O\n0.107489 0.613356 0.967243 O\n0.614712 0.113535 0.479547 O\n0.614211 0.105722 0.969961 O\n0.615798 0.620673 0.479477 O\n0.615415 0.606203 0.970305 O\n0.136944 0.388106 0.024206 O\n0.139053 0.384724 0.527968 O\n0.136331 0.885586 0.027819 O\n0.138062 0.887093 0.524406 O\n0.634063 0.382169 0.022936 O\n0.641127 0.386296 0.528800 O\n0.635635 0.881655 0.027841 O\n0.640177 0.884257 0.527590 O\n0.369811 0.109562 0.485589 O\n0.363644 0.102051 0.972908 O\n0.365301 0.610020 0.479472 O\n0.366469 0.608429 0.976811 O\n0.865001 0.106773 0.475103 O\n0.861045 0.101399 0.970934 O\n0.863050 0.616103 0.476979 O\n0.864859 0.609252 0.970494 O\n0.391975 0.397061 0.030223 O\n0.391219 0.389687 0.529160 O\n0.388303 0.894591 0.025746 O\n0.397267 0.890032 0.530370 O\n0.880261 0.400336 0.021670 O\n0.889581 0.391403 0.529140 O\n0.889184 0.894791 0.028316 O\n0.887319 0.885812 0.519059 O\n0.082005 0.107582 0.120618 O\n0.065861 0.097461 0.620191 O\n0.086989 0.606947 0.118310 O\n0.094873 0.623169 0.644704 O\n0.583060 0.104742 0.118493 O\n0.581659 0.102925 0.631040 O\n0.591103 0.608907 0.122931 O\n0.601265 0.618952 0.645131 O\n0.457258 0.381181 0.357477 O\n0.453532 0.396830 0.872609 O\n0.447908 0.899211 0.379765 O\n0.462671 0.893025 0.871448 O\n0.948515 0.393734 0.366005 O\n0.947109 0.392247 0.872519 O\n0.947825 0.891246 0.368658 O\n0.960422 0.894765 0.875300 O\n0.359012 0.264952 0.138792 O\n0.350264 0.276272 0.649147 O\n0.352907 0.767889 0.136233 O\n0.359243 0.777758 0.646724 O\n0.837003 0.267104 0.130038 O\n0.848399 0.277827 0.648699 O\n0.863368 0.763188 0.144762 O\n0.826556 0.775652 0.624764 O\n0.205036 0.225628 0.364170 O\n0.207205 0.227300 0.865252 O\n0.198318 0.726128 0.364373 O\n0.209770 0.734338 0.860546 O\n0.698588 0.220974 0.363161 O\n0.703281 0.226274 0.854566 O\n0.693293 0.729501 0.373968 O\n0.717516 0.732140 0.860095 O\n0.423321 0.070888 0.243084 O\n0.426294 0.070792 0.751855 O\n0.410325 0.565744 0.243674 O\n0.426826 0.570447 0.752463 O\n0.899697 0.067304 0.243212 O\n0.905549 0.070882 0.749401 O\n0.914753 0.555846 0.245051 O\n0.923263 0.569143 0.757934 O\n0.181779 0.432548 0.249381 O\n0.177311 0.440303 0.752083 O\n0.154577 0.929631 0.245263 O\n0.184403 0.931941 0.755812 O\n0.653092 0.422243 0.244998 O\n0.671028 0.432719 0.759181 O\n0.674553 0.925874 0.244543 O\n0.650415 0.922738 0.749611 O\n",
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],
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"formula_full": "La20 Sm12 Cr24 Fe8 O80",
"formula_reduced": "La5Sm3Cr6(FeO10)2",
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"energy": -1254.58515342,
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"updated_at": "2021-11-28T01:37:36.889000Z",
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},
{
"id": "mp-1099861",
"created_at": "2022-09-04T14:40:39.013432Z",
"structure_string": "La28 Sm4 Mn20 Fe12 O80\n1.0\n0.004062 -0.005156 11.175197\n11.867099 0.002105 0.002710\n-5.933492 15.874928 -5.596476\nLa Sm Mn Fe O\n28 4 20 12 80\ndirect\n0.299731 0.065928 0.110601 La\n0.305918 0.063641 0.609007 La\n0.299164 0.566091 0.610601 La\n0.799290 0.065043 0.610559 La\n0.801111 0.567981 0.109413 La\n0.802784 0.564868 0.609444 La\n0.191243 0.435381 0.390105 La\n0.190444 0.434647 0.891683 La\n0.191734 0.933229 0.387297 La\n0.193510 0.935443 0.890732 La\n0.695450 0.435282 0.389367 La\n0.686124 0.933857 0.389894 La\n0.692610 0.933056 0.890030 La\n0.047200 0.294309 0.110605 La\n0.052383 0.294361 0.611211 La\n0.052331 0.794292 0.610125 La\n0.554477 0.292658 0.109934 La\n0.553943 0.296114 0.612001 La\n0.547422 0.794787 0.111123 La\n0.550262 0.791149 0.608400 La\n0.443313 0.209423 0.389574 La\n0.446749 0.206592 0.890111 La\n0.437224 0.704650 0.387386 La\n0.443505 0.704250 0.890357 La\n0.939787 0.203809 0.388146 La\n0.935838 0.206687 0.889991 La\n0.940630 0.704980 0.389437 La\n0.943363 0.705035 0.890590 La\n0.295608 0.567124 0.108184 Sm\n0.799372 0.064972 0.107965 Sm\n0.689796 0.434728 0.892355 Sm\n0.049484 0.793211 0.108802 Sm\n0.003658 0.998612 0.499732 Mn\n0.254603 0.251859 0.001310 Mn\n0.254917 0.249864 0.499546 Mn\n0.753812 0.250248 0.500261 Mn\n0.105493 0.095981 0.247961 Mn\n0.109799 0.098702 0.750989 Mn\n0.108480 0.598005 0.247911 Mn\n0.109369 0.597094 0.750918 Mn\n0.610332 0.096400 0.248744 Mn\n0.609669 0.097120 0.750445 Mn\n0.604689 0.597646 0.248163 Mn\n0.609864 0.596602 0.751037 Mn\n0.357717 0.403986 0.248278 Mn\n0.361279 0.401996 0.750626 Mn\n0.355218 0.901919 0.247869 Mn\n0.360252 0.902366 0.750920 Mn\n0.858890 0.401822 0.248909 Mn\n0.857461 0.403218 0.752035 Mn\n0.858716 0.902356 0.247891 Mn\n0.858591 0.901629 0.750267 Mn\n0.005272 0.999615 0.001161 Fe\n0.003919 0.502422 0.001525 Fe\n0.005104 0.499660 0.499973 Fe\n0.506989 0.998998 0.000834 Fe\n0.503369 0.999488 0.499185 Fe\n0.504962 0.500525 0.000808 Fe\n0.504725 0.502032 0.500262 Fe\n0.255034 0.750444 0.001185 Fe\n0.254683 0.749584 0.500071 Fe\n0.754846 0.249810 0.000583 Fe\n0.756118 0.750608 0.001130 Fe\n0.752853 0.749325 0.499281 Fe\n0.113426 0.116617 0.475166 O\n0.112170 0.117176 0.977499 O\n0.114031 0.616593 0.477897 O\n0.115437 0.619133 0.981928 O\n0.611462 0.119274 0.478467 O\n0.617778 0.115938 0.979671 O\n0.614596 0.618050 0.477707 O\n0.615131 0.613783 0.974807 O\n0.137324 0.387156 0.026159 O\n0.136154 0.382824 0.522370 O\n0.137533 0.880750 0.025654 O\n0.139492 0.880615 0.522801 O\n0.634864 0.380851 0.019232 O\n0.637618 0.384129 0.522940 O\n0.641815 0.883512 0.024967 O\n0.635920 0.885052 0.521617 O\n0.365344 0.107731 0.476590 O\n0.367566 0.109819 0.977135 O\n0.362566 0.612092 0.476430 O\n0.364852 0.610708 0.979561 O\n0.861635 0.106943 0.476187 O\n0.864321 0.110393 0.980164 O\n0.865287 0.609050 0.477462 O\n0.861828 0.609781 0.975044 O\n0.388284 0.397410 0.027992 O\n0.388667 0.394068 0.522446 O\n0.387993 0.889940 0.021675 O\n0.387276 0.888558 0.521487 O\n0.882343 0.390257 0.018556 O\n0.889882 0.389396 0.522440 O\n0.891243 0.893842 0.028677 O\n0.885560 0.885814 0.522398 O\n0.099213 0.120083 0.139825 O\n0.099016 0.116923 0.639641 O\n0.101142 0.620324 0.138900 O\n0.095939 0.616971 0.640191 O\n0.606369 0.115555 0.139553 O\n0.596239 0.117463 0.639682 O\n0.602545 0.619095 0.139713 O\n0.597865 0.615348 0.639872 O\n0.458649 0.387700 0.360565 O\n0.465902 0.383575 0.860431 O\n0.452710 0.882573 0.359083 O\n0.459078 0.881257 0.861146 O\n0.955436 0.382298 0.360141 O\n0.959914 0.383391 0.861726 O\n0.959808 0.880764 0.358310 O\n0.956740 0.883154 0.861722 O\n0.352582 0.269725 0.140869 O\n0.350870 0.272152 0.639491 O\n0.348916 0.769905 0.139480 O\n0.346265 0.772122 0.639814 O\n0.845007 0.270034 0.138460 O\n0.847383 0.272835 0.641104 O\n0.857830 0.771347 0.139769 O\n0.845687 0.772195 0.639169 O\n0.208748 0.226460 0.358692 O\n0.212607 0.229619 0.860950 O\n0.207334 0.727347 0.359441 O\n0.206122 0.727374 0.862058 O\n0.707820 0.228072 0.359457 O\n0.705365 0.229366 0.861113 O\n0.704183 0.726646 0.359896 O\n0.708272 0.728458 0.861104 O\n0.419610 0.071559 0.250152 O\n0.419539 0.071509 0.750168 O\n0.410979 0.572856 0.243961 O\n0.418129 0.572076 0.750270 O\n0.912648 0.072432 0.244953 O\n0.918194 0.072451 0.750870 O\n0.918826 0.570836 0.248980 O\n0.918321 0.570928 0.750354 O\n0.167300 0.428422 0.249796 O\n0.170485 0.427873 0.750939 O\n0.162343 0.923937 0.244046 O\n0.169327 0.928740 0.751022 O\n0.668464 0.429329 0.249421 O\n0.668106 0.427616 0.755741 O\n0.668664 0.927206 0.250454 O\n0.667635 0.927329 0.749539 O\n",
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"elements": [
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"updated_at": "2021-11-28T01:35:02.877000Z",
"spacegroup": 1
},
{
"id": "mp-686514",
"created_at": "2022-09-04T14:46:03.182222Z",
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"updated_at": "2021-11-28T01:37:15.674000Z",
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}
]
}