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{
"id": "mp-1224647",
"created_at": "2022-09-04T14:41:12.893708Z",
"structure_string": "La6 Nd22 Si18 O78\n1.0\n4.831190 -8.367867 0.000000\n4.831190 8.367867 0.000000\n0.000000 0.000000 21.401915\nLa Nd Si O\n6 22 18 78\ndirect\n0.666667 0.333333 0.841721 La\n0.333333 0.666667 0.341721 La\n0.333333 0.666667 0.168975 La\n0.666667 0.333333 0.668975 La\n0.666667 0.333333 0.501744 La\n0.333333 0.666667 0.001744 La\n0.245581 0.230493 0.918585 Nd\n0.769507 0.015088 0.918585 Nd\n0.984912 0.754419 0.918585 Nd\n0.754419 0.769507 0.418585 Nd\n0.230493 0.984912 0.418585 Nd\n0.015088 0.245581 0.418585 Nd\n0.760268 0.769720 0.082247 Nd\n0.230280 0.990548 0.082247 Nd\n0.009452 0.239732 0.082247 Nd\n0.239732 0.230280 0.582247 Nd\n0.769720 0.009452 0.582247 Nd\n0.990548 0.760268 0.582247 Nd\n0.666667 0.333333 0.156358 Nd\n0.333333 0.666667 0.656358 Nd\n0.333333 0.666667 0.832007 Nd\n0.666667 0.333333 0.332007 Nd\n0.242790 0.231749 0.249562 Nd\n0.768251 0.011041 0.249562 Nd\n0.988959 0.757210 0.249562 Nd\n0.757210 0.768251 0.749562 Nd\n0.231749 0.988959 0.749562 Nd\n0.011041 0.242790 0.749562 Nd\n0.400437 0.372388 0.749848 Si\n0.627612 0.028049 0.749848 Si\n0.971951 0.599563 0.749848 Si\n0.599563 0.627612 0.249848 Si\n0.372388 0.971951 0.249848 Si\n0.028049 0.400437 0.249848 Si\n0.399131 0.370049 0.083652 Si\n0.629951 0.029082 0.083652 Si\n0.970918 0.600869 0.083652 Si\n0.600869 0.629951 0.583652 Si\n0.370049 0.970918 0.583652 Si\n0.029082 0.399131 0.583652 Si\n0.603332 0.634537 0.914881 Si\n0.365463 0.968795 0.914881 Si\n0.031205 0.396668 0.914881 Si\n0.396668 0.365463 0.414881 Si\n0.634537 0.031205 0.414881 Si\n0.968795 0.603332 0.414881 Si\n0.465133 0.160765 0.910352 O\n0.839235 0.304369 0.910352 O\n0.695631 0.534867 0.910352 O\n0.534867 0.839235 0.410352 O\n0.160765 0.695631 0.410352 O\n0.304369 0.465133 0.410352 O\n0.516942 0.830898 0.084882 O\n0.169102 0.686044 0.084882 O\n0.313956 0.483058 0.084882 O\n0.483058 0.169102 0.584882 O\n0.830898 0.313956 0.584882 O\n0.686044 0.516942 0.584882 O\n0.255057 0.888350 0.851430 O\n0.111650 0.366707 0.851430 O\n0.633293 0.744943 0.851430 O\n0.744943 0.111650 0.351430 O\n0.888350 0.633293 0.351430 O\n0.366707 0.255057 0.351430 O\n0.742476 0.099296 0.147451 O\n0.900704 0.643181 0.147451 O\n0.356819 0.257524 0.147451 O\n0.257524 0.900704 0.647451 O\n0.099296 0.356819 0.647451 O\n0.643181 0.742476 0.647451 O\n0.165080 0.672892 0.748154 O\n0.327108 0.492188 0.748154 O\n0.507812 0.834920 0.748154 O\n0.834920 0.327108 0.248154 O\n0.672892 0.507812 0.248154 O\n0.492188 0.165080 0.248154 O\n0.240644 0.914120 0.974315 O\n0.085880 0.326524 0.974315 O\n0.673476 0.759356 0.974315 O\n0.759356 0.085880 0.474315 O\n0.914120 0.673476 0.474315 O\n0.326524 0.240644 0.474315 O\n0.761117 0.066027 0.027721 O\n0.933973 0.695090 0.027721 O\n0.304910 0.238883 0.027721 O\n0.238883 0.933973 0.527721 O\n0.066027 0.304910 0.527721 O\n0.695090 0.761117 0.527721 O\n0.338308 0.252675 0.810889 O\n0.747325 0.085633 0.810889 O\n0.914367 0.661692 0.810889 O\n0.661692 0.747325 0.310889 O\n0.252675 0.914367 0.310889 O\n0.085633 0.338308 0.310889 O\n0.656177 0.749034 0.188978 O\n0.250966 0.907143 0.188978 O\n0.092857 0.343823 0.188978 O\n0.343823 0.250966 0.688978 O\n0.749034 0.092857 0.688978 O\n0.907143 0.656177 0.688978 O\n0.000000 0.000000 0.750293 O\n0.000000 0.000000 0.250293 O\n0.528190 0.125757 0.750935 O\n0.874243 0.402433 0.750935 O\n0.597567 0.471810 0.750935 O\n0.471810 0.874243 0.250935 O\n0.125757 0.597567 0.250935 O\n0.402433 0.528190 0.250935 O\n0.888357 0.408112 0.082977 O\n0.591888 0.480244 0.082977 O\n0.519756 0.111643 0.082977 O\n0.111643 0.591888 0.582977 O\n0.408112 0.519756 0.582977 O\n0.480244 0.888357 0.582977 O\n0.122681 0.593480 0.921429 O\n0.406520 0.529201 0.921429 O\n0.470799 0.877319 0.921429 O\n0.877319 0.406520 0.421429 O\n0.593480 0.470799 0.421429 O\n0.529201 0.122681 0.421429 O\n0.000000 0.000000 0.908375 O\n0.000000 0.000000 0.408375 O\n0.000000 0.000000 0.096854 O\n0.000000 0.000000 0.596854 O\n",
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"elements": [
"La",
"Nd",
"Si",
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],
"chemical_system": "La-Nd-O-Si",
"density": 5.5276283953787235,
"density_atomic": 0.07165890509371528,
"volume": 1730.4199643831178,
"volume_molar": 8.403897257604292,
"formula_full": "La6 Nd22 Si18 O78",
"formula_reduced": "La3Nd11(Si3O13)3",
"formula_anonymous": "A3B9C11D39",
"energy": -1075.9268663599998,
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"total_magnetization": 0.091641,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.656000Z",
"spacegroup": 173
},
{
"id": "mp-685809",
"created_at": "2022-09-04T14:42:40.436426Z",
"structure_string": "Li15 Ti36 O72\n1.0\n5.190286 0.000304 2.996615\n1.730384 4.893376 2.996612\n0.041887 0.029577 53.866508\nLi Ti O\n15 36 72\ndirect\n0.123994 0.123990 0.014221 Li\n0.125510 0.125506 0.124831 Li\n0.125309 0.125304 0.347126 Li\n0.124934 0.124929 0.458364 Li\n0.874469 0.874473 0.208512 Li\n0.124965 0.124961 0.569459 Li\n0.876388 0.876391 0.318981 Li\n0.124969 0.124964 0.680568 Li\n0.875030 0.875034 0.430543 Li\n0.124734 0.124734 0.791757 Li\n0.875034 0.875039 0.541648 Li\n0.875077 0.875080 0.652747 Li\n0.874546 0.874549 0.764033 Li\n0.874241 0.874241 0.875248 Li\n0.876060 0.876066 0.985759 Li\n0.996294 0.499540 0.056067 Ti\n0.500121 0.500120 0.999957 Ti\n0.499540 0.996291 0.056068 Ti\n0.999939 0.499998 0.166676 Ti\n0.499514 0.499514 0.056077 Ti\n0.501838 0.501840 0.110506 Ti\n0.499999 0.999941 0.166676 Ti\n0.004417 0.500485 0.277185 Ti\n0.500002 0.500001 0.166673 Ti\n0.498144 0.498149 0.222832 Ti\n0.500487 0.004420 0.277186 Ti\n0.500472 0.500472 0.277179 Ti\n0.000369 0.500067 0.388839 Ti\n0.501757 0.501752 0.332746 Ti\n0.500066 0.000369 0.388839 Ti\n0.500014 0.500015 0.388838 Ti\n0.999800 0.500012 0.500022 Ti\n0.499829 0.499830 0.444500 Ti\n0.500013 0.999802 0.500022 Ti\n0.499990 0.499988 0.500024 Ti\n0.499926 0.499930 0.555577 Ti\n0.500005 0.000080 0.611099 Ti\n0.500017 0.500019 0.611099 Ti\n-0.000050 0.499978 0.722230 Ti\n0.500126 0.500125 0.666626 Ti\n0.499979 -0.000049 0.722230 Ti\n0.000081 0.500004 0.611099 Ti\n0.500016 0.500016 0.722225 Ti\n-0.000072 0.498014 0.833779 Ti\n0.499450 0.499460 0.777963 Ti\n0.498013 -0.000073 0.833779 Ti\n0.498026 0.498026 0.833787 Ti\n0.497526 0.497508 0.889712 Ti\n0.500418 0.003793 0.943930 Ti\n0.500450 0.500451 0.943924 Ti\n0.003793 0.500418 0.943929 Ti\n0.263915 0.263913 0.029102 O\n0.263207 0.263209 0.078953 O\n0.263806 0.710257 0.029114 O\n0.710260 0.263804 0.029113 O\n0.262591 0.262593 0.140333 O\n0.297487 0.734983 0.081411 O\n0.267200 0.267201 0.188738 O\n0.734980 0.297494 0.081411 O\n0.262397 0.711883 0.140350 O\n0.738136 0.738137 0.031712 O\n0.734765 0.734762 0.081442 O\n0.711887 0.262396 0.140350 O\n0.265120 0.265121 0.251910 O\n0.288024 0.737607 0.192994 O\n0.737603 0.288031 0.192994 O\n0.261587 0.261589 0.301701 O\n0.264943 0.702593 0.251935 O\n0.732744 0.732743 0.144618 O\n0.737429 0.737433 0.193009 O\n0.702597 0.264941 0.251935 O\n0.262569 0.262566 0.362583 O\n0.288923 0.736288 0.304283 O\n0.262337 0.262338 0.412539 O\n0.736289 0.288921 0.304282 O\n0.262648 0.711613 0.362567 O\n0.736709 0.736711 0.254414 O\n0.736278 0.736276 0.304281 O\n0.711618 0.262645 0.362567 O\n0.262380 0.262377 0.473644 O\n0.287758 0.737404 0.415260 O\n0.262393 0.262390 0.523617 O\n0.737403 0.287763 0.415260 O\n0.262605 0.712387 0.473620 O\n0.737406 0.737409 0.365330 O\n0.737578 0.737581 0.415242 O\n0.712390 0.262602 0.473620 O\n0.262215 0.262215 0.584772 O\n0.287493 0.737559 0.526356 O\n0.262383 0.262384 0.634729 O\n0.262447 0.712510 0.584742 O\n0.737556 0.287498 0.526355 O\n0.737600 0.737603 0.476383 O\n0.712511 0.262446 0.584742 O\n0.737793 0.737796 0.526333 O\n0.262384 0.262382 0.695863 O\n0.287570 0.737504 0.637483 O\n0.737502 0.287570 0.637483 O\n0.262564 0.262562 0.745787 O\n0.262558 0.712429 0.695841 O\n0.737649 0.737648 0.587483 O\n0.737690 0.737690 0.637456 O\n0.712433 0.262555 0.695841 O\n0.262651 0.262652 0.806861 O\n0.288023 0.737405 0.748560 O\n0.266568 0.266570 0.855578 O\n0.737399 0.288030 0.748560 O\n0.262758 0.712900 0.806853 O\n0.737673 0.737673 0.698585 O\n0.737619 0.737623 0.748534 O\n0.712895 0.262762 0.806852 O\n0.264994 0.264992 0.918547 O\n0.288801 0.737867 0.859498 O\n0.264910 0.703029 0.918559 O\n0.737872 0.288797 0.859498 O\n0.261895 0.261896 0.968272 O\n0.737170 0.737167 0.809826 O\n0.703040 0.264903 0.918559 O\n0.737858 0.737857 0.859495 O\n0.289698 0.736204 0.970891 O\n0.736203 0.289702 0.970891 O\n0.737029 0.737030 0.920975 O\n0.736061 0.736062 0.970906 O\n",
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"elements": [
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],
"chemical_system": "Li-O-Ti",
"density": 3.61862586445364,
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"volume": 1367.1535344357735,
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"formula_full": "Li15 Ti36 O72",
"formula_reduced": "Li5Ti12O24",
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"energy": -1071.06217878,
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"spacegroup": 156
},
{
"id": "mp-1199706",
"created_at": "2022-09-04T14:46:52.366191Z",
"structure_string": "Na16 Si16 H72 O76\n1.0\n9.649586 0.000000 -2.492869\n0.000000 12.518145 0.000000\n0.036140 0.000000 14.982949\nNa Si H O\n16 16 72 76\ndirect\n0.042389 0.876014 0.565848 Na\n0.957611 0.376014 0.934152 Na\n0.957611 0.123986 0.434152 Na\n0.042389 0.623986 0.065848 Na\n0.764153 0.640695 0.557178 Na\n0.235847 0.140695 0.942822 Na\n0.235847 0.359305 0.442822 Na\n0.764153 0.859305 0.057178 Na\n0.308002 0.605634 0.572016 Na\n0.691998 0.105634 0.927984 Na\n0.691998 0.394366 0.427984 Na\n0.308002 0.894366 0.072016 Na\n0.480401 0.877402 0.551694 Na\n0.519599 0.377402 0.948306 Na\n0.519599 0.122598 0.448306 Na\n0.480401 0.622598 0.051694 Na\n0.593581 0.678257 0.732411 Si\n0.406419 0.178257 0.767589 Si\n0.406419 0.321743 0.267589 Si\n0.593581 0.821743 0.232411 Si\n0.855134 0.819433 0.737334 Si\n0.144866 0.319433 0.762666 Si\n0.144866 0.180567 0.262666 Si\n0.855134 0.680567 0.237334 Si\n0.340891 0.828925 0.734864 Si\n0.659109 0.328925 0.765136 Si\n0.659109 0.171075 0.265136 Si\n0.340891 0.671075 0.234864 Si\n0.100062 0.668876 0.739444 Si\n0.899938 0.168876 0.760556 Si\n0.899938 0.331124 0.260556 Si\n0.100062 0.831124 0.239444 Si\n0.002805 0.088060 0.620297 H\n0.997195 0.588060 0.879703 H\n0.997195 0.911940 0.379703 H\n0.002805 0.411940 0.120297 H\n0.163453 0.086121 0.621381 H\n0.836547 0.586121 0.878619 H\n0.836547 0.913879 0.378619 H\n0.163453 0.413879 0.121381 H\n0.661925 0.831121 0.438215 H\n0.338075 0.331121 0.061785 H\n0.338075 0.168879 0.561785 H\n0.661925 0.668879 0.938215 H\n0.743974 0.855028 0.541814 H\n0.256026 0.355028 0.958186 H\n0.256026 0.144972 0.458186 H\n0.743974 0.644972 0.041814 H\n0.029229 0.647136 0.545784 H\n0.970771 0.147136 0.954216 H\n0.970771 0.352864 0.454216 H\n0.029229 0.852864 0.045784 H\n0.955304 0.678033 0.441352 H\n0.044696 0.178033 0.058648 H\n0.044696 0.321967 0.558648 H\n0.955304 0.821967 0.941352 H\n0.256092 0.786801 0.429464 H\n0.743908 0.286801 0.070536 H\n0.743908 0.213199 0.570536 H\n0.256092 0.713199 0.929464 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"updated_at": "2021-11-28T01:38:26.851000Z",
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{
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O\n0.991592 0.988143 0.659823 O\n0.488143 0.840177 0.008408 O\n0.988143 0.659823 0.991592 O\n0.508408 0.011857 0.159823 O\n0.011857 0.159823 0.508408 O\n0.008408 0.488143 0.840177 O\n0.491592 0.511857 0.340177 O\n0.511857 0.340177 0.491592 O\n0.340177 0.491592 0.511857 O\n0.358143 0.203832 0.453482 O\n0.858143 0.296168 0.546518 O\n0.641857 0.703832 0.046518 O\n0.296168 0.546518 0.858143 O\n0.046518 0.641857 0.703832 O\n0.546518 0.858143 0.296168 O\n0.203832 0.453482 0.358143 O\n0.453482 0.358143 0.203832 O\n0.703832 0.046518 0.641857 O\n0.796168 0.953482 0.141857 O\n0.953482 0.141857 0.796168 O\n0.141857 0.796168 0.953482 O\n0.641857 0.796168 0.546518 O\n0.141857 0.703832 0.453482 O\n0.358143 0.296168 0.953482 O\n0.703832 0.453482 0.141857 O\n0.953482 0.358143 0.296168 O\n0.453482 0.141857 0.703832 O\n0.796168 0.546518 0.641857 O\n0.546518 0.641857 0.796168 O\n0.296168 0.953482 0.358143 O\n0.203832 0.046518 0.858143 O\n0.046518 0.858143 0.203832 O\n0.858143 0.203832 0.046518 O\n0.579352 0.186145 0.263665 O\n0.079352 0.313855 0.736335 O\n0.420648 0.686145 0.236335 O\n0.313855 0.736335 0.079352 O\n0.236335 0.420648 0.686145 O\n0.736335 0.079352 0.313855 O\n0.186145 0.263665 0.579352 O\n0.263665 0.579352 0.186145 O\n0.686145 0.236335 0.420648 O\n0.813855 0.763665 0.920648 O\n0.763665 0.920648 0.813855 O\n0.920648 0.813855 0.763665 O\n0.420648 0.813855 0.736335 O\n0.920648 0.686145 0.263665 O\n0.579352 0.313855 0.763665 O\n0.686145 0.263665 0.920648 O\n0.763665 0.579352 0.313855 O\n0.263665 0.920648 0.686145 O\n0.813855 0.736335 0.420648 O\n0.736335 0.420648 0.813855 O\n0.313855 0.763665 0.579352 O\n0.186145 0.236335 0.079352 O\n0.236335 0.079352 0.186145 O\n0.079352 0.186145 0.236335 O\n0.260431 0.260431 0.260431 O\n0.239569 0.760431 0.260431 O\n0.760431 0.260431 0.239569 O\n0.739569 0.739569 0.739569 O\n0.739569 0.760431 0.239569 O\n0.760431 0.239569 0.739569 O\n0.239569 0.739569 0.760431 O\n0.260431 0.239569 0.760431 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Rb",
"Cr",
"H",
"S",
"O"
],
"chemical_system": "Cr-H-O-Rb-S",
"density": 1.9011967856916328,
"density_atomic": 0.10069492763941536,
"volume": 1906.7494709122248,
"volume_molar": 5.980580056192157,
"formula_full": "Rb4 Cr4 H96 S8 O80",
"formula_reduced": "RbCrH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1082.89920155,
"energy_per_atom": -5.640100008072917,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1019.94320155,
"band_gap": 5.227399999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9982533,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.970000Z",
"spacegroup": 205
}
]
}