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{
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{
"id": "mp-697313",
"created_at": "2022-09-04T14:44:10.009793Z",
"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,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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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",
"nsites": 144,
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"elements": [
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],
"chemical_system": "O-Si",
"density": 1.0697094015834516,
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"volume": 4476.983851874166,
"volume_molar": 18.722935372384182,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
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"updated_at": "2021-11-28T01:36:12.390000Z",
"spacegroup": 191
},
{
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{
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{
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"elements": [
"Si",
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],
"chemical_system": "O-Si",
"density": 1.1062949814317262,
"density_atomic": 0.033264583772628344,
"volume": 4328.928357687431,
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"formula_full": "Si48 O96",
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"updated_at": "2021-11-28T01:38:46.694000Z",
"spacegroup": 229
},
{
"id": "mp-1247632",
"created_at": "2022-09-04T14:45:29.305909Z",
"structure_string": "Sr4 Ca28 Mn32 O92\n1.0\n10.904333 -0.004457 -0.023966\n-0.006066 15.288699 -0.012150\n-0.023588 -0.008624 10.755649\nSr Ca Mn O\n4 28 32 92\ndirect\n0.014452 0.123185 0.501067 Sr\n0.493373 0.380459 0.997177 Sr\n0.237256 0.383760 0.252548 Sr\n0.249558 0.119164 0.257961 Sr\n0.018480 0.117047 0.988336 Ca\n0.022643 0.625737 0.495072 Ca\n0.022402 0.626461 0.994936 Ca\n0.526921 0.129631 0.508465 Ca\n0.533482 0.121434 0.975030 Ca\n0.524053 0.625013 0.496204 Ca\n0.522111 0.625868 0.994966 Ca\n0.478221 0.381885 0.512134 Ca\n0.478858 0.870775 0.997150 Ca\n0.479802 0.865923 0.514808 Ca\n0.968640 0.383561 0.999109 Ca\n0.975400 0.377492 0.503414 Ca\n0.976389 0.872841 0.005055 Ca\n0.973424 0.872585 0.504742 Ca\n0.224041 0.379837 0.740083 Ca\n0.224188 0.871855 0.243519 Ca\n0.227240 0.872823 0.748475 Ca\n0.738027 0.382611 0.246990 Ca\n0.727621 0.377958 0.745222 Ca\n0.735034 0.867477 0.245776 Ca\n0.727872 0.873107 0.745887 Ca\n0.273850 0.120269 0.745219 Ca\n0.272444 0.626650 0.255066 Ca\n0.272835 0.625960 0.755402 Ca\n0.778771 0.120732 0.253973 Ca\n0.774439 0.123715 0.755814 Ca\n0.772509 0.625234 0.254758 Ca\n0.772351 0.625404 0.754872 Ca\n0.997871 0.996240 0.248245 Mn\n0.996810 0.996512 0.752853 Mn\n0.999965 0.502100 0.249100 Mn\n0.999492 0.501128 0.749209 Mn\n0.511323 0.984644 0.239536 Mn\n0.500933 0.998097 0.748491 Mn\n0.501547 0.505278 0.251149 Mn\n0.499966 0.502811 0.748064 Mn\n0.251673 0.000365 0.998542 Mn\n0.239672 0.993052 0.508802 Mn\n0.249127 0.503457 0.000090 Mn\n0.249715 0.502652 0.502615 Mn\n0.752233 0.998741 0.996867 Mn\n0.746586 0.998915 0.500218 Mn\n0.750190 0.503441 0.000379 Mn\n0.750592 0.500942 0.500216 Mn\n0.256284 0.246357 0.968991 Mn\n0.249973 0.250624 0.501419 Mn\n0.249618 0.750259 0.000364 Mn\n0.250291 0.749801 0.499906 Mn\n0.752333 0.248634 0.999772 Mn\n0.751083 0.249739 0.505710 Mn\n0.749795 0.750076 0.999318 Mn\n0.750183 0.748789 0.500454 Mn\n0.991555 0.251567 0.257840 Mn\n0.996194 0.250765 0.749394 Mn\n0.999895 0.748831 0.249391 Mn\n0.000066 0.749620 0.749722 Mn\n0.520570 0.257970 0.267249 Mn\n0.503110 0.251000 0.745393 Mn\n0.499283 0.748781 0.251222 Mn\n0.500409 0.748707 0.751187 Mn\n0.103977 0.269478 0.603991 O\n0.104266 0.770724 0.104060 O\n0.105235 0.772069 0.602981 O\n0.592442 0.253132 0.109967 O\n0.597954 0.267284 0.599252 O\n0.605568 0.773336 0.105815 O\n0.607506 0.767742 0.606101 O\n0.396329 0.221442 0.373651 O\n0.407116 0.230933 0.897722 O\n0.396137 0.727266 0.397534 O\n0.396438 0.730356 0.896603 O\n0.885779 0.233181 0.399850 O\n0.896830 0.231595 0.901616 O\n0.895516 0.729973 0.396890 O\n0.895523 0.729300 0.896327 O\n0.144511 0.239832 0.348792 O\n0.136713 0.228356 0.851714 O\n0.146153 0.730351 0.352241 O\n0.146162 0.730174 0.852649 O\n0.651070 0.219921 0.358469 O\n0.647423 0.229473 0.853508 O\n0.646971 0.728944 0.353418 O\n0.645644 0.729011 0.854713 O\n0.351977 0.267199 0.648433 O\n0.355816 0.772143 0.146623 O\n0.355000 0.770683 0.646707 O\n0.859650 0.273765 0.141512 O\n0.850506 0.271245 0.647696 O\n0.855560 0.769516 0.145273 O\n0.855234 0.771229 0.645811 O\n0.360223 0.488239 0.140876 O\n0.354478 0.481900 0.646338 O\n0.358907 0.990796 0.157644 O\n0.357452 0.978260 0.641443 O\n0.856439 0.481121 0.144202 O\n0.854721 0.479385 0.645903 O\n0.852683 0.979326 0.146880 O\n0.851151 0.978992 0.646072 O\n0.140516 0.009382 0.359773 O\n0.146730 0.021728 0.856704 O\n0.145804 0.520597 0.353715 O\n0.146959 0.518283 0.851907 O\n0.622867 0.030253 0.354895 O\n0.647510 0.020481 0.850561 O\n0.646557 0.520665 0.354465 O\n0.644455 0.519953 0.855113 O\n0.395205 0.020362 0.894635 O\n0.394713 0.520807 0.396125 O\n0.394029 0.519496 0.893278 O\n0.884805 0.018232 0.388512 O\n0.894038 0.017122 0.897023 O\n0.896132 0.519375 0.396539 O\n0.896331 0.519052 0.897726 O\n0.102479 0.481639 0.102790 O\n0.104353 0.479394 0.604321 O\n0.106012 0.981099 0.105412 O\n0.098455 0.977251 0.613048 O\n0.612958 0.484992 0.111475 O\n0.605994 0.482723 0.603027 O\n0.605288 0.984941 0.093852 O\n0.599712 0.980842 0.598984 O\n0.007803 0.376446 0.281777 O\n0.009495 0.376039 0.788365 O\n0.007697 0.873316 0.288558 O\n0.009813 0.873495 0.792241 O\n0.498919 0.379053 0.281173 O\n0.510197 0.375723 0.774832 O\n0.508708 0.871538 0.300400 O\n0.511676 0.874301 0.786418 O\n0.490442 0.124554 0.716861 O\n0.490322 0.628375 0.210009 O\n0.489489 0.625608 0.710643 O\n0.999573 0.127211 0.210756 O\n0.987491 0.124171 0.722646 O\n0.988444 0.625362 0.210038 O\n0.988745 0.625234 0.710319 O\n0.240272 0.135627 0.037626 O\n0.256699 0.120254 0.524397 O\n0.237654 0.626149 0.038602 O\n0.238268 0.626075 0.540562 O\n0.743551 0.124236 0.039038 O\n0.742749 0.124204 0.542886 O\n0.739952 0.626489 0.039257 O\n0.740539 0.625199 0.539930 O\n0.265514 0.375383 0.472876 O\n0.250634 0.366206 0.989288 O\n0.268058 0.875054 0.458073 O\n0.262938 0.876717 0.964684 O\n0.755221 0.375457 0.461438 O\n0.750231 0.375119 0.964199 O\n0.756531 0.875108 0.459470 O\n0.759602 0.874447 0.960430 O\n",
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"elements": [
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],
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"formula_full": "Sr4 Ca28 Mn32 O92",
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},
{
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"created_at": "2022-09-04T14:46:02.028913Z",
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"updated_at": "2021-11-28T01:37:18.728000Z",
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},
{
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0.614241 C\n0.612419 0.795860 0.795860 C\n0.581870 0.581870 0.581870 C\n0.564623 0.056550 0.264586 C\n0.581870 0.254391 0.581870 C\n0.764586 0.064623 0.614241 C\n0.829729 0.764338 0.288543 C\n0.064623 0.614241 0.764586 C\n0.117389 0.764338 0.829729 C\n0.564623 0.264586 0.114241 C\n0.295860 0.112419 0.295860 C\n0.764586 0.614241 0.556550 C\n0.081870 0.081870 0.081870 C\n0.556550 0.614241 0.064623 C\n0.329729 0.788543 0.264338 C\n0.556550 0.764586 0.614241 C\n0.754391 0.081870 0.081870 C\n0.329729 0.617389 0.788543 C\n0.764338 0.288543 0.829729 C\n0.264586 0.056550 0.114241 C\n0.554897 0.335310 0.554897 N\n0.774641 0.309147 0.876270 N\n0.597667 0.520044 0.844503 N\n0.822832 0.531503 0.822832 N\n0.876270 0.774641 0.309147 N\n0.322832 0.322832 0.322832 N\n0.822832 0.822832 0.531503 N\n0.774641 0.039942 0.309147 N\n0.539942 0.274641 0.809147 N\n0.554897 0.554897 0.335310 N\n0.335310 0.554897 0.554897 N\n0.054897 0.054897 0.835310 N\n0.344503 0.020044 0.097667 N\n0.309147 0.774641 0.039942 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"elements": [
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"updated_at": "2021-11-28T01:36:00.798000Z",
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},
{
"id": "mp-530986",
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O\n0.411164 0.037170 0.440076 O\n",
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"elements": [
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},
{
"id": "mp-1196579",
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O\n0.643544 0.611562 0.206290 O\n0.856456 0.111562 0.793710 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Cs",
"Cu",
"Si",
"O"
],
"chemical_system": "Cs-Cu-O-Si",
"density": 3.3171398808657697,
"density_atomic": 0.06037162711371918,
"volume": 2650.251577593156,
"volume_molar": 9.975117531048781,
"formula_full": "Cs16 Cu8 Si40 O96",
"formula_reduced": "Cs2CuSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1198.06373425,
"energy_per_atom": -7.487898339062499,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1132.11173425,
"band_gap": 0.1801000000000003,
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"total_magnetization": 8.0000007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.334000Z",
"spacegroup": 61
},
{
"id": "mp-1247618",
"created_at": "2022-09-04T14:44:55.465265Z",
"structure_string": "Sr8 Ca24 Mn32 O92\n1.0\n10.920863 -0.004560 -0.030250\n-0.006288 15.388943 -0.019918\n-0.029741 -0.014087 10.819789\nSr Ca Mn O\n8 24 32 92\ndirect\n0.011591 0.121459 0.500854 Sr\n0.008841 0.120156 0.994566 Sr\n0.496446 0.381011 0.997245 Sr\n0.487738 0.381290 0.504806 Sr\n0.238465 0.385746 0.252802 Sr\n0.234533 0.378529 0.744505 Sr\n0.244527 0.116956 0.259516 Sr\n0.262361 0.120689 0.741200 Sr\n0.021056 0.626046 0.495555 Ca\n0.021623 0.626672 0.994670 Ca\n0.523995 0.130023 0.508343 Ca\n0.531752 0.121223 0.973200 Ca\n0.523545 0.624974 0.497845 Ca\n0.520392 0.625710 0.994949 Ca\n0.481083 0.869924 0.995580 Ca\n0.480543 0.865312 0.516285 Ca\n0.967275 0.384729 0.997895 Ca\n0.978212 0.377061 0.504963 Ca\n0.977623 0.872994 0.004487 Ca\n0.973111 0.872561 0.505264 Ca\n0.222583 0.871106 0.243211 Ca\n0.227443 0.871775 0.751148 Ca\n0.741958 0.384808 0.247936 Ca\n0.732526 0.378405 0.748590 Ca\n0.738275 0.866316 0.246594 Ca\n0.730206 0.873104 0.746405 Ca\n0.273462 0.627838 0.254585 Ca\n0.272038 0.626316 0.754517 Ca\n0.777779 0.120292 0.254275 Ca\n0.771318 0.123796 0.754536 Ca\n0.770968 0.624721 0.255181 Ca\n0.770184 0.625628 0.753894 Ca\n0.996343 0.993983 0.250709 Mn\n0.995646 0.994820 0.753261 Mn\n0.000634 0.503116 0.248964 Mn\n0.999517 0.502437 0.748580 Mn\n0.511325 0.983385 0.240224 Mn\n0.500631 0.996940 0.748595 Mn\n0.501875 0.506633 0.249060 Mn\n0.501648 0.504526 0.748683 Mn\n0.252146 0.998403 0.000864 Mn\n0.239239 0.990189 0.507331 Mn\n0.249127 0.504611 0.001959 Mn\n0.249423 0.504739 0.501002 Mn\n0.750369 0.996897 0.996721 Mn\n0.745234 0.998240 0.500008 Mn\n0.749945 0.505185 0.001308 Mn\n0.752603 0.502251 0.501158 Mn\n0.258337 0.246068 0.974180 Mn\n0.250411 0.250638 0.496001 Mn\n0.250044 0.750364 0.001046 Mn\n0.249999 0.749748 0.499799 Mn\n0.750045 0.249239 0.999680 Mn\n0.751932 0.249231 0.505607 Mn\n0.749767 0.749732 0.999563 Mn\n0.750262 0.748940 0.500044 Mn\n0.991328 0.253109 0.260467 Mn\n0.995046 0.252065 0.748865 Mn\n0.999703 0.748126 0.249147 Mn\n0.999699 0.749393 0.749388 Mn\n0.521913 0.257112 0.262018 Mn\n0.504872 0.249739 0.745041 Mn\n0.500139 0.749092 0.251573 Mn\n0.500712 0.748921 0.751636 Mn\n0.103766 0.263676 0.605467 O\n0.104800 0.770739 0.104733 O\n0.105432 0.772828 0.603224 O\n0.595085 0.250020 0.106476 O\n0.603692 0.262088 0.603223 O\n0.606988 0.773969 0.107417 O\n0.607846 0.766690 0.606438 O\n0.396345 0.223017 0.366218 O\n0.406704 0.234182 0.896280 O\n0.396606 0.727253 0.397431 O\n0.396456 0.730904 0.896885 O\n0.886785 0.234807 0.400827 O\n0.889286 0.237522 0.895559 O\n0.894964 0.730020 0.395694 O\n0.894723 0.729096 0.895285 O\n0.145857 0.242995 0.345919 O\n0.133153 0.235946 0.859998 O\n0.145645 0.730646 0.352100 O\n0.146052 0.730834 0.852971 O\n0.649979 0.220342 0.358366 O\n0.646150 0.229609 0.854505 O\n0.646975 0.728403 0.354241 O\n0.644860 0.728762 0.855976 O\n0.358332 0.260839 0.638556 O\n0.357066 0.772574 0.147328 O\n0.355121 0.770366 0.646979 O\n0.863011 0.272834 0.139615 O\n0.851275 0.271431 0.645680 O\n0.856713 0.768894 0.143435 O\n0.855756 0.771631 0.644542 O\n0.359830 0.492054 0.141332 O\n0.358047 0.490150 0.642482 O\n0.358587 0.989629 0.160949 O\n0.357689 0.975943 0.640299 O\n0.857264 0.482798 0.143074 O\n0.855751 0.480169 0.644613 O\n0.853209 0.979234 0.145362 O\n0.852851 0.977652 0.642847 O\n0.137238 0.004762 0.361175 O\n0.143426 0.014317 0.861921 O\n0.145031 0.522909 0.352954 O\n0.144555 0.519800 0.854596 O\n0.620970 0.030602 0.355121 O\n0.646846 0.018599 0.851321 O\n0.644716 0.519749 0.356666 O\n0.643203 0.521463 0.858016 O\n0.396782 0.016585 0.896446 O\n0.392855 0.522755 0.391719 O\n0.392682 0.517689 0.892570 O\n0.881789 0.016469 0.387840 O\n0.888939 0.011242 0.892589 O\n0.895231 0.519518 0.395218 O\n0.894113 0.519792 0.896856 O\n0.102313 0.482815 0.103118 O\n0.102370 0.483396 0.603182 O\n0.107482 0.979320 0.111092 O\n0.101417 0.978062 0.613916 O\n0.613310 0.487913 0.111413 O\n0.611888 0.488815 0.608949 O\n0.603496 0.985073 0.095544 O\n0.599615 0.980648 0.599040 O\n0.005972 0.377990 0.282536 O\n0.002346 0.378001 0.786056 O\n0.002716 0.871810 0.288865 O\n0.008628 0.872139 0.790950 O\n0.500576 0.378650 0.267880 O\n0.509271 0.376131 0.771151 O\n0.511379 0.871925 0.301537 O\n0.513150 0.873498 0.785044 O\n0.495719 0.122700 0.718961 O\n0.492546 0.629633 0.209754 O\n0.490603 0.627175 0.713277 O\n0.999789 0.126657 0.223988 O\n0.988770 0.123416 0.726163 O\n0.987970 0.625726 0.209881 O\n0.987812 0.626081 0.710551 O\n0.248093 0.133562 0.037201 O\n0.260454 0.115304 0.507830 O\n0.238496 0.627321 0.038138 O\n0.236902 0.628071 0.539716 O\n0.748223 0.123203 0.036395 O\n0.744385 0.123183 0.541206 O\n0.739704 0.627295 0.040017 O\n0.743456 0.626152 0.538680 O\n0.258219 0.378110 0.475743 O\n0.255038 0.364509 0.002275 O\n0.268889 0.873642 0.456914 O\n0.263859 0.875439 0.967297 O\n0.751238 0.375752 0.463241 O\n0.746314 0.376386 0.967917 O\n0.754721 0.874471 0.459889 O\n0.757692 0.873027 0.961357 O\n",
"nsites": 156,
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"elements": [
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"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.46812816707555,
"density_atomic": 0.08579148211560933,
"volume": 1818.3623379973824,
"volume_molar": 7.019508943655726,
"formula_full": "Sr8 Ca24 Mn32 O92",
"formula_reduced": "Sr2Ca6Mn8O23",
"formula_anonymous": "A2B6C8D23",
"energy": -1197.87381413,
"energy_per_atom": -7.6786782957051285,
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"energy_uncorrected": -1081.29381413,
"band_gap": 0.0,
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"total_magnetization": 104.0003109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.714000Z",
"spacegroup": 1
}
]
}