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{
"id": "mp-770657",
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"structure_string": "Gd8 W8 O36\n1.0\n9.829599 0.000000 0.000000\n0.000000 7.717171 0.000000\n0.000000 2.891795 8.822668\nGd W O\n8 8 36\ndirect\n0.055955 0.773112 0.654363 Gd\n0.450011 0.711082 0.570923 Gd\n0.444045 0.773112 0.154363 Gd\n0.049989 0.711082 0.070923 Gd\n0.950011 0.288918 0.929077 Gd\n0.555955 0.226888 0.845637 Gd\n0.549989 0.288918 0.429077 Gd\n0.944045 0.226888 0.345637 Gd\n0.748523 0.929053 0.737242 W\n0.751477 0.929053 0.237242 W\n0.272485 0.425590 0.963908 W\n0.772485 0.574410 0.536092 W\n0.227515 0.425590 0.463908 W\n0.727515 0.574410 0.036092 W\n0.248523 0.070947 0.762758 W\n0.251477 0.070947 0.262758 W\n0.384043 0.994095 0.906293 O\n0.088653 0.943130 0.849343 O\n0.281682 0.895440 0.664383 O\n0.115957 0.994095 0.406293 O\n0.411347 0.943130 0.349343 O\n0.618504 0.772941 0.919763 O\n0.864848 0.731690 0.861004 O\n0.218318 0.895440 0.164383 O\n0.682088 0.741440 0.638998 O\n0.881496 0.772941 0.419763 O\n0.102953 0.558779 0.890788 O\n0.635152 0.731690 0.361004 O\n0.406154 0.504030 0.818075 O\n0.817912 0.741440 0.138998 O\n0.204483 0.596702 0.567024 O\n0.704483 0.403298 0.932976 O\n0.906154 0.495970 0.681925 O\n0.397047 0.558779 0.390788 O\n0.602953 0.441221 0.609212 O\n0.093846 0.504030 0.318075 O\n0.295517 0.596702 0.067024 O\n0.795517 0.403298 0.432976 O\n0.182088 0.258560 0.861002 O\n0.593846 0.495970 0.181925 O\n0.364848 0.268310 0.638996 O\n0.897047 0.441221 0.109212 O\n0.118504 0.227059 0.580237 O\n0.317912 0.258560 0.361002 O\n0.781682 0.104560 0.835617 O\n0.135152 0.268310 0.138996 O\n0.381496 0.227059 0.080237 O\n0.588653 0.056870 0.650657 O\n0.884043 0.005905 0.593707 O\n0.718318 0.104560 0.335617 O\n0.911347 0.056870 0.150657 O\n0.615957 0.005905 0.093707 O\n",
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{
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"created_at": "2022-09-04T14:43:54.251682Z",
"structure_string": "Dy4 Cr4 Ge4 O20\n1.0\n5.811115 0.000000 0.000000\n0.000000 7.453304 0.000000\n0.000000 0.000000 8.486390\nDy Cr Ge O\n4 4 4 20\ndirect\n0.500000 0.356649 0.326570 Dy\n0.500000 0.643351 0.673430 Dy\n0.500000 0.143351 0.826570 Dy\n0.500000 0.856649 0.173430 Dy\n0.249573 0.000000 0.500000 Cr\n0.750428 0.000000 0.500000 Cr\n0.750428 0.500000 0.000000 Cr\n0.249573 0.500000 0.000000 Cr\n0.000000 0.117127 0.144497 Ge\n0.000000 0.882873 0.855503 Ge\n0.000000 0.382873 0.644497 Ge\n0.000000 0.617127 0.355503 Ge\n0.250128 0.111673 0.282598 O\n0.749872 0.888327 0.717402 O\n0.250128 0.888327 0.717402 O\n0.749872 0.388327 0.782598 O\n0.749872 0.111673 0.282598 O\n0.250128 0.611673 0.217402 O\n0.749872 0.611673 0.217402 O\n0.250128 0.388327 0.782598 O\n0.000000 0.343540 0.081774 O\n0.000000 0.656460 0.918226 O\n0.000000 0.156460 0.581774 O\n0.000000 0.843540 0.418226 O\n0.500000 0.331543 0.057594 O\n0.500000 0.668457 0.942406 O\n0.500000 0.168457 0.557594 O\n0.500000 0.831543 0.442406 O\n0.212008 0.000000 0.000000 O\n0.787992 0.000000 0.000000 O\n0.787992 0.500000 0.500000 O\n0.212008 0.500000 0.500000 O\n",
"nsites": 32,
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],
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"density": 6.634395206006186,
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"formula_full": "Dy4 Cr4 Ge4 O20",
"formula_reduced": "DyCrGeO5",
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"updated_at": "2021-11-28T01:36:21.234000Z",
"spacegroup": 55
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{
"id": "mp-1204966",
"created_at": "2022-09-04T14:46:24.881644Z",
"structure_string": "Cd3 Co2 H44 Br12 N12 O4\n1.0\n9.116084 0.000000 0.000000\n1.056453 9.058725 0.000000\n0.149944 4.570614 11.991038\nCd Co H Br N O\n3 2 44 12 12 4\ndirect\n0.879992 0.642367 0.339072 Cd\n0.120008 0.357633 0.660928 Cd\n0.500000 0.500000 0.500000 Cd\n0.701228 0.821163 0.796975 Co\n0.298772 0.178837 0.203025 Co\n0.799923 0.968996 0.603819 H\n0.200077 0.031004 0.396181 H\n0.868047 0.781702 0.643136 H\n0.131953 0.218298 0.356864 H\n0.695654 0.837947 0.594660 H\n0.304346 0.162053 0.405340 H\n0.498639 0.981442 0.651011 H\n0.501361 0.018558 0.348989 H\n0.422622 0.849791 0.755840 H\n0.577378 0.150209 0.244160 H\n0.465109 0.014460 0.766806 H\n0.534891 0.985540 0.233194 H\n0.926158 0.608795 0.857349 H\n0.073842 0.391205 0.142651 H\n0.982946 0.784653 0.816649 H\n0.017054 0.215347 0.183351 H\n0.916271 0.710379 0.941574 H\n0.083729 0.289621 0.058426 H\n0.860050 0.048503 0.755249 H\n0.139950 0.951497 0.244751 H\n0.683678 0.120880 0.741986 H\n0.316322 0.879120 0.258014 H\n0.762161 0.037920 0.867959 H\n0.237839 0.962080 0.132041 H\n0.695318 0.574500 0.744483 H\n0.304682 0.425500 0.255517 H\n0.679298 0.526328 0.881454 H\n0.320702 0.473672 0.118546 H\n0.535218 0.612437 0.797534 H\n0.464782 0.387563 0.202466 H\n0.513790 0.761629 0.948165 H\n0.486210 0.238371 0.051835 H\n0.675259 0.674889 0.006134 H\n0.324741 0.325111 0.993866 H\n0.632850 0.867535 0.978856 H\n0.367150 0.132465 0.021144 H\n0.836917 0.307600 0.395681 H\n0.163083 0.692400 0.604319 H\n0.262356 0.876520 0.963698 H\n0.737644 0.123480 0.036302 H\n0.207077 0.057254 0.917340 H\n0.792923 0.942746 0.082660 H\n0.835204 0.380892 0.266699 H\n0.164796 0.619108 0.733301 H\n0.422215 0.328376 0.723204 Br\n0.577785 0.671624 0.276796 Br\n0.806830 0.496979 0.562170 Br\n0.193170 0.503021 0.437830 Br\n0.911681 0.927993 0.347076 Br\n0.088319 0.072007 0.652924 Br\n0.988566 0.699882 0.131584 Br\n0.011434 0.300118 0.868416 Br\n0.288204 0.638854 0.908462 Br\n0.711796 0.361146 0.091538 Br\n0.425165 0.780033 0.530122 Br\n0.574835 0.219967 0.469878 Br\n0.774502 0.856175 0.644151 N\n0.225498 0.143825 0.355849 N\n0.501634 0.926750 0.736389 N\n0.498366 0.073250 0.263611 N\n0.901191 0.720895 0.859382 N\n0.098809 0.279105 0.140618 N\n0.757784 0.028374 0.790173 N\n0.242216 0.971626 0.209827 N\n0.647628 0.612185 0.804979 N\n0.352372 0.387815 0.195021 N\n0.623677 0.778162 0.948769 N\n0.376323 0.221838 0.051231 N\n0.895002 0.368404 0.333533 O\n0.104998 0.631596 0.666467 O\n0.280685 0.978081 0.968908 O\n0.719315 0.021919 0.031092 O\n",
"nsites": 77,
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"elements": [
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"Co",
"H",
"Br",
"N",
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],
"chemical_system": "Br-Cd-Co-H-N-O",
"density": 2.834653117202878,
"density_atomic": 0.0777604117919425,
"volume": 990.2210935562292,
"volume_molar": 7.744481570021742,
"formula_full": "Cd3 Co2 H44 Br12 N12 O4",
"formula_reduced": "Cd3Co2H44Br12(N3O)4",
"formula_anonymous": "A2B3C4D12E12F44",
"energy": -364.71795772,
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"spacegroup": 2
},
{
"id": "mp-1225859",
"created_at": "2022-09-04T14:47:07.142416Z",
"structure_string": "Cs2 Ti4 O6 F6\n1.0\n0.000000 5.157084 5.379694\n5.073206 0.000000 5.379694\n5.073206 5.157084 0.000000\nCs Ti O F\n2 4 6 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.250000 0.250000 0.250000 Cs\n0.386257 0.877740 0.855120 Ti\n0.877740 0.386257 0.880883 Ti\n0.855120 0.880883 0.386257 Ti\n0.880883 0.855120 0.877740 Ti\n0.927141 0.927141 0.572859 O\n0.572859 0.572859 0.927141 O\n0.938970 0.561030 0.938970 O\n0.561030 0.938970 0.561030 O\n0.829613 0.829613 0.170387 O\n0.170387 0.170387 0.829613 O\n0.551550 0.948450 0.948450 F\n0.948450 0.551550 0.551550 F\n0.806090 0.193910 0.806090 F\n0.193910 0.806090 0.193910 F\n0.200016 0.799984 0.799984 F\n0.799984 0.200016 0.200016 F\n",
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"formula_full": "Cs2 Ti4 O6 F6",
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"spacegroup": 22
},
{
"id": "mp-1202377",
"created_at": "2022-09-04T14:40:08.429708Z",
"structure_string": "Zr4 Te8 Br4 O22\n1.0\n7.965335 0.000000 0.000000\n-1.453260 9.788696 0.000000\n-3.235805 -4.774300 9.162573\nZr Te Br O\n4 8 4 22\ndirect\n0.887988 0.111230 0.619242 Zr\n0.112012 0.888770 0.380758 Zr\n0.624085 0.389611 0.892132 Zr\n0.375915 0.610389 0.107868 Zr\n0.254745 0.010650 0.786138 Te\n0.745255 0.989350 0.213862 Te\n0.485200 0.259844 0.479960 Te\n0.514800 0.740156 0.520040 Te\n0.781117 0.481681 0.256331 Te\n0.218883 0.518319 0.743669 Te\n0.986074 0.240501 0.991997 Te\n0.013926 0.759499 0.008003 Te\n0.098419 0.374412 0.365070 Br\n0.901581 0.625588 0.634930 Br\n0.633501 0.885930 0.891808 Br\n0.366499 0.114070 0.108192 Br\n0.513578 0.359761 0.677133 O\n0.486422 0.640239 0.322867 O\n0.682020 0.173642 0.497645 O\n0.317980 0.826358 0.502355 O\n0.067895 0.111813 0.825487 O\n0.932105 0.888187 0.174513 O\n0.584673 0.492327 0.104247 O\n0.415327 0.507673 0.895753 O\n0.818476 0.364936 0.076633 O\n0.181524 0.635064 0.923367 O\n0.817072 0.244021 0.821223 O\n0.182928 0.755979 0.178777 O\n0.105505 0.990538 0.596523 O\n0.894495 0.009462 0.403477 O\n0.930695 0.676578 0.318371 O\n0.069305 0.323422 0.681629 O\n0.705401 0.917293 0.580617 O\n0.294599 0.082707 0.419383 O\n0.172691 0.418496 0.052829 O\n0.827309 0.581504 0.947171 O\n0.441726 0.179467 0.831894 O\n0.558274 0.820533 0.168106 O\n",
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"formula_full": "Zr4 Te8 Br4 O22",
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{
"id": "mp-14730",
"created_at": "2022-09-04T14:48:13.386987Z",
"structure_string": "Na8 Si8 Sb8 O40\n1.0\n6.416407 0.000000 0.000000\n0.000000 10.751736 0.000000\n0.000000 0.000000 12.992392\nNa Si Sb O\n8 8 8 40\ndirect\n0.245996 0.573882 0.394063 Na\n0.754004 0.073882 0.605937 Na\n0.254004 0.573882 0.894063 Na\n0.745996 0.073882 0.105937 Na\n0.289842 0.776037 0.154946 Na\n0.710158 0.276037 0.845054 Na\n0.210158 0.776037 0.654946 Na\n0.789842 0.276037 0.345054 Na\n0.024693 0.995598 0.315602 Si\n0.975307 0.495598 0.684398 Si\n0.475307 0.995598 0.815602 Si\n0.524693 0.495598 0.184398 Si\n0.825932 0.757875 0.014249 Si\n0.174068 0.257875 0.985751 Si\n0.674068 0.757875 0.514249 Si\n0.325932 0.257875 0.485751 Si\n0.768651 0.737292 0.267228 Sb\n0.231349 0.237292 0.732772 Sb\n0.731349 0.737292 0.767228 Sb\n0.268651 0.237292 0.232772 Sb\n0.020104 0.502834 0.117975 Sb\n0.979896 0.002834 0.882025 Sb\n0.479896 0.502834 0.617975 Sb\n0.520104 0.002834 0.382025 Sb\n0.535707 0.857586 0.288354 O\n0.464293 0.357586 0.711646 O\n0.964293 0.857586 0.788354 O\n0.035707 0.357586 0.211646 O\n0.501052 0.116699 0.258865 O\n0.498948 0.616699 0.741135 O\n0.998948 0.116699 0.758865 O\n0.001052 0.616699 0.241135 O\n0.985630 0.868209 0.248484 O\n0.014370 0.368209 0.751516 O\n0.514370 0.868209 0.748484 O\n0.485630 0.368209 0.251516 O\n0.057399 0.101254 0.224562 O\n0.942601 0.601254 0.775438 O\n0.442601 0.101254 0.724562 O\n0.669538 0.726732 0.917318 O\n0.557399 0.601254 0.275438 O\n0.782470 0.479398 0.603746 O\n0.282470 0.979398 0.896254 O\n0.717530 0.479398 0.103746 O\n0.825575 0.038180 0.385917 O\n0.174425 0.538180 0.614083 O\n0.674425 0.038180 0.885917 O\n0.325575 0.538180 0.114083 O\n0.517436 0.155182 0.475085 O\n0.482564 0.655182 0.524915 O\n0.982564 0.155182 0.975085 O\n0.017436 0.655182 0.024915 O\n0.433781 0.397551 0.493146 O\n0.566219 0.897551 0.506854 O\n0.066219 0.397551 0.993146 O\n0.933781 0.897551 0.006854 O\n0.180916 0.256594 0.381694 O\n0.819084 0.756594 0.618306 O\n0.319084 0.256594 0.881694 O\n0.680916 0.756594 0.118306 O\n0.169538 0.226732 0.582682 O\n0.830462 0.726732 0.417318 O\n0.330462 0.226732 0.082682 O\n0.217530 0.979398 0.396254 O\n",
"nsites": 64,
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"volume": 896.3128267156555,
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"formula_full": "Na8 Si8 Sb8 O40",
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"energy": -444.20670613,
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"spacegroup": 33
},
{
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