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{
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{
"id": "mp-1211901",
"created_at": "2022-09-04T14:42:05.415891Z",
"structure_string": "K4 La4 Ti4 O16\n1.0\n5.448679 0.000000 0.000000\n0.000000 5.465688 0.000000\n0.000000 0.000000 13.614612\nK La Ti O\n4 4 4 16\ndirect\n0.750000 0.993809 0.590826 K\n0.250000 0.006191 0.409174 K\n0.750000 0.493809 0.409174 K\n0.250000 0.506191 0.590826 K\n0.750000 0.490028 0.104921 La\n0.250000 0.509972 0.895079 La\n0.750000 0.990028 0.895079 La\n0.250000 0.009972 0.104921 La\n0.750000 0.997856 0.260030 Ti\n0.250000 0.002144 0.739970 Ti\n0.750000 0.497856 0.739970 Ti\n0.250000 0.502144 0.260030 Ti\n0.750000 0.030974 0.066556 O\n0.250000 0.969026 0.933444 O\n0.750000 0.530974 0.933444 O\n0.250000 0.469026 0.066556 O\n0.500000 0.250000 0.232135 O\n0.500000 0.750000 0.767865 O\n0.000000 0.750000 0.767865 O\n0.000000 0.250000 0.232135 O\n0.750000 0.491074 0.610823 O\n0.250000 0.508926 0.389177 O\n0.750000 0.991074 0.389177 O\n0.250000 0.008926 0.610823 O\n0.500000 0.250000 0.775880 O\n0.500000 0.750000 0.224120 O\n0.000000 0.750000 0.224120 O\n0.000000 0.250000 0.775880 O\n",
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"formula_full": "K4 La4 Ti4 O16",
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"spacegroup": 57
},
{
"id": "mp-1218927",
"created_at": "2022-09-04T14:42:05.422497Z",
"structure_string": "Sr10 Cu5 Mo1 W4 O30\n1.0\n-2.756561 2.756562 21.255292\n2.756561 -2.756562 21.255292\n2.756562 2.756562 -21.255292\nSr Cu Mo W O\n10 5 1 4 30\ndirect\n0.649980 0.149980 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.850020 0.350020 0.500000 Sr\n0.450252 0.950252 0.500000 Sr\n0.049748 0.549748 0.500000 Sr\n0.149980 0.649980 0.500000 Sr\n0.750000 0.250000 0.500000 Sr\n0.350020 0.850020 0.500000 Sr\n0.950252 0.450252 0.500000 Sr\n0.549748 0.049748 0.500000 Sr\n0.099889 0.099889 0.000000 Cu\n0.700000 0.700000 0.000000 Cu\n0.300000 0.300000 0.000000 Cu\n0.900111 0.900111 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Mo\n0.600006 0.600006 0.000000 W\n0.200003 0.200003 0.000000 W\n0.799997 0.799997 0.000000 W\n0.399994 0.399994 0.000000 W\n0.645938 0.645938 0.000000 O\n0.245960 0.245960 0.000000 O\n0.845992 0.845992 0.000000 O\n0.446012 0.446012 0.000000 O\n0.045899 0.045899 0.000000 O\n0.154008 0.154008 0.000000 O\n0.754040 0.754040 0.000000 O\n0.354062 0.354062 0.000000 O\n0.954101 0.954101 0.000000 O\n0.553988 0.553988 0.000000 O\n0.890791 0.802034 0.492837 O\n0.490819 0.402123 0.492949 O\n0.090827 0.002130 0.492949 O\n0.690803 0.602045 0.492837 O\n0.290319 0.202157 0.492476 O\n0.309197 0.397955 0.507163 O\n0.909173 0.997870 0.507051 O\n0.509181 0.597877 0.507051 O\n0.109209 0.197966 0.507163 O\n0.709681 0.797843 0.507524 O\n0.802034 0.309197 0.911242 O\n0.402123 0.909173 0.911303 O\n0.002130 0.509181 0.911303 O\n0.602045 0.109209 0.911242 O\n0.202157 0.709681 0.911838 O\n0.997870 0.490819 0.088697 O\n0.597877 0.090827 0.088697 O\n0.197966 0.690803 0.088758 O\n0.797843 0.290319 0.088162 O\n0.397955 0.890791 0.088758 O\n",
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"elements": [
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"Cu",
"Mo",
"W",
"O"
],
"chemical_system": "Cu-Mo-O-Sr-W",
"density": 6.439187371973953,
"density_atomic": 0.07739403441194272,
"volume": 646.0446257894585,
"volume_molar": 7.78114334749129,
"formula_full": "Sr10 Cu5 Mo1 W4 O30",
"formula_reduced": "Sr10Cu5Mo(W2O15)2",
"formula_anonymous": "AB4C5D10E30",
"energy": -371.02893513,
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"updated_at": "2021-11-28T01:35:46.506000Z",
"spacegroup": 87
},
{
"id": "mp-1099792",
"created_at": "2022-09-04T14:42:52.987164Z",
"structure_string": "Ba12 Sr20 Ti32 O80\n1.0\n0.003714 0.006398 11.459748\n11.447246 -0.002120 0.004381\n-5.727658 15.902343 -5.722598\nBa Sr Ti O\n12 20 32 80\ndirect\n0.305905 0.060214 0.119110 Ba\n0.306977 0.560760 0.120636 Ba\n0.806104 0.061368 0.120888 Ba\n0.805697 0.559932 0.119191 Ba\n0.187862 0.940184 0.381230 Ba\n0.184777 0.936343 0.878097 Ba\n0.685060 0.436086 0.878123 Ba\n0.056364 0.309388 0.120135 Ba\n0.056189 0.808978 0.119195 Ba\n0.556624 0.309402 0.120286 Ba\n0.556749 0.809534 0.120325 Ba\n0.934310 0.690738 0.877623 Ba\n0.303745 0.061129 0.612265 Sr\n0.307035 0.561743 0.612895 Sr\n0.805361 0.060169 0.612124 Sr\n0.804470 0.560951 0.613407 Sr\n0.192423 0.442172 0.387443 Sr\n0.192519 0.439253 0.885628 Sr\n0.693283 0.443069 0.387948 Sr\n0.692065 0.940896 0.386564 Sr\n0.691987 0.940903 0.886545 Sr\n0.053458 0.302788 0.612821 Sr\n0.055542 0.800872 0.612623 Sr\n0.556682 0.300973 0.612221 Sr\n0.555233 0.799787 0.611355 Sr\n0.441504 0.194586 0.386672 Sr\n0.441206 0.195519 0.886207 Sr\n0.443654 0.695942 0.387352 Sr\n0.443411 0.698310 0.886386 Sr\n0.942677 0.196455 0.387492 Sr\n0.942790 0.196597 0.886849 Sr\n0.941668 0.694310 0.387683 Sr\n0.994850 0.000077 0.998377 Ti\n0.998382 0.000093 0.501267 Ti\n0.997075 0.498067 0.997708 Ti\n0.001059 0.499817 0.501414 Ti\n0.496535 0.998947 0.997303 Ti\n0.500413 0.999424 0.500607 Ti\n0.495082 0.498337 0.997586 Ti\n0.499112 0.498690 0.500320 Ti\n0.246681 0.249859 0.998080 Ti\n0.250419 0.252506 0.501698 Ti\n0.246666 0.747113 0.997234 Ti\n0.250230 0.750379 0.500681 Ti\n0.746257 0.247527 0.997483 Ti\n0.749280 0.250713 0.500026 Ti\n0.745453 0.750064 0.998367 Ti\n0.750256 0.751358 0.501080 Ti\n0.120984 0.114574 0.253312 Ti\n0.112100 0.108313 0.747023 Ti\n0.120152 0.609401 0.253870 Ti\n0.117026 0.601989 0.746432 Ti\n0.621909 0.114381 0.254314 Ti\n0.612080 0.102136 0.747348 Ti\n0.620976 0.612379 0.254688 Ti\n0.612775 0.610721 0.746995 Ti\n0.371678 0.391390 0.254537 Ti\n0.364026 0.392130 0.747931 Ti\n0.373266 0.893010 0.253087 Ti\n0.365077 0.892534 0.746773 Ti\n0.870133 0.391523 0.254593 Ti\n0.864713 0.388402 0.745582 Ti\n0.870075 0.892059 0.254154 Ti\n0.861404 0.893442 0.747633 Ti\n0.119052 0.125506 0.495227 O\n0.117391 0.124369 0.993792 O\n0.121148 0.621705 0.493553 O\n0.121390 0.619741 0.994096 O\n0.619798 0.120977 0.491393 O\n0.619045 0.121044 0.992768 O\n0.620898 0.621442 0.492593 O\n0.616531 0.623447 0.993437 O\n0.121767 0.373885 0.998590 O\n0.129992 0.380050 0.509192 O\n0.121421 0.874437 0.000193 O\n0.128447 0.879199 0.510794 O\n0.619945 0.372387 0.999296 O\n0.629423 0.379963 0.509873 O\n0.621223 0.875106 0.999411 O\n0.628957 0.879071 0.508089 O\n0.373935 0.124426 0.495500 O\n0.370360 0.123176 0.992820 O\n0.370245 0.619543 0.491252 O\n0.368924 0.620214 0.992485 O\n0.868046 0.119993 0.490627 O\n0.868186 0.122171 0.993708 O\n0.871675 0.621484 0.494128 O\n0.869363 0.622245 0.995006 O\n0.370900 0.375063 0.999426 O\n0.379127 0.379456 0.509004 O\n0.372855 0.872846 0.998504 O\n0.380210 0.878332 0.508912 O\n0.872450 0.372353 0.998803 O\n0.879640 0.379981 0.510099 O\n0.869763 0.877280 0.000546 O\n0.878649 0.879175 0.509867 O\n0.060924 0.074241 0.131272 O\n0.058512 0.087395 0.629013 O\n0.062991 0.571221 0.131879 O\n0.069409 0.584983 0.629761 O\n0.562519 0.073473 0.131804 O\n0.566562 0.083682 0.630191 O\n0.562765 0.572582 0.132431 O\n0.559526 0.585316 0.628316 O\n0.436175 0.411097 0.372212 O\n0.426848 0.418646 0.866532 O\n0.436749 0.914091 0.371629 O\n0.433902 0.923132 0.865677 O\n0.935745 0.413338 0.372943 O\n0.933176 0.419419 0.864838 O\n0.931595 0.911582 0.372297 O\n0.925150 0.929176 0.867533 O\n0.313263 0.309223 0.131913 O\n0.316108 0.295422 0.630735 O\n0.314695 0.808087 0.131578 O\n0.318914 0.794115 0.629613 O\n0.812252 0.308938 0.132355 O\n0.811613 0.289598 0.627983 O\n0.811866 0.809110 0.132310 O\n0.812773 0.796090 0.630032 O\n0.186399 0.208679 0.372513 O\n0.181549 0.196823 0.865812 O\n0.184812 0.701289 0.372961 O\n0.183088 0.686604 0.865898 O\n0.685595 0.212090 0.372250 O\n0.680843 0.187661 0.866608 O\n0.687092 0.709070 0.372731 O\n0.676838 0.697508 0.866687 O\n0.493168 0.016321 0.260229 O\n0.461858 0.031469 0.745371 O\n0.489259 0.517159 0.261035 O\n0.468724 0.521151 0.746958 O\n0.990801 0.015199 0.259396 O\n0.965888 0.024159 0.746374 O\n0.987195 0.515829 0.259574 O\n0.972233 0.508984 0.737618 O\n0.238429 0.490517 0.259591 O\n0.215306 0.465727 0.745101 O\n0.244471 0.000303 0.255073 O\n0.219926 0.979248 0.739145 O\n0.738655 0.492853 0.260868 O\n0.724741 0.482479 0.740760 O\n0.741386 0.996943 0.260212 O\n0.709500 0.967199 0.744581 O\n",
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"elements": [
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],
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"density": 4.944091955068979,
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"formula_full": "Ba12 Sr20 Ti32 O80",
"formula_reduced": "Ba3Sr5Ti8O20",
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"energy": -1171.52823316,
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},
{
"id": "mp-1234108",
"created_at": "2022-09-04T14:42:04.998824Z",
"structure_string": "K12 Mg1 Pb4 O10\n1.0\n6.796233 0.184470 0.890597\n0.392319 7.829845 1.668941\n0.350775 0.171207 13.020644\nK Mg Pb O\n12 1 4 10\ndirect\n0.428434 0.596461 0.361209 K\n0.571763 0.358747 0.626544 K\n0.907590 0.402942 0.357742 K\n0.025475 0.551599 0.569030 K\n0.323173 0.959827 0.138057 K\n0.690693 0.060676 0.874861 K\n0.323380 0.503050 0.125341 K\n0.613414 0.512855 0.885667 K\n0.785466 0.706109 0.120001 K\n0.175083 0.312856 0.867005 K\n0.434210 0.138970 0.370533 K\n0.557953 0.830708 0.640615 K\n0.029276 0.725764 0.767100 Mg\n0.881071 0.850892 0.350192 Pb\n0.135554 0.125283 0.642337 Pb\n0.744251 0.203185 0.128853 Pb\n0.257456 0.864803 0.897924 Pb\n0.644179 0.945815 0.240069 O\n0.378583 0.076180 0.760551 O\n0.499997 0.242372 0.034854 O\n0.500364 0.772953 0.985688 O\n0.716492 0.649559 0.465443 O\n0.285699 0.320072 0.513693 O\n0.628857 0.381837 0.234263 O\n0.297935 0.654987 0.795960 O\n0.073788 0.686105 0.256878 O\n0.923195 0.290393 0.723965 O\n",
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"volume": 687.710940884796,
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"formula_full": "K12 Mg1 Pb4 O10",
"formula_reduced": "K12Mg(Pb2O5)2",
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"energy": -117.28679636,
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"updated_at": "2021-11-28T01:35:37.041000Z",
"spacegroup": 1
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{
"id": "mp-3375",
"created_at": "2022-09-04T14:42:05.004085Z",
"structure_string": "Nd8 Ge6 Rh8\n1.0\n2.857073 10.652127 0.000000\n-2.857073 10.652127 0.000000\n0.000000 2.711916 7.572473\nNd Ge Rh\n8 6 8\ndirect\n0.214184 0.445271 0.398970 Nd\n0.554729 0.785816 0.101030 Nd\n0.445271 0.214184 0.898970 Nd\n0.921074 0.212635 0.331084 Nd\n0.787365 0.078926 0.168916 Nd\n0.078926 0.787365 0.668916 Nd\n0.212635 0.921074 0.831084 Nd\n0.785816 0.554729 0.601030 Nd\n0.645551 0.354449 0.750000 Ge\n0.354449 0.645551 0.250000 Ge\n0.291457 0.052061 0.441967 Ge\n0.947939 0.708543 0.058033 Ge\n0.708543 0.947939 0.558033 Ge\n0.052061 0.291457 0.941967 Ge\n0.303155 0.572122 0.017371 Rh\n0.572122 0.303155 0.517371 Rh\n0.696845 0.427878 0.982629 Rh\n0.071561 0.371086 0.185912 Rh\n0.628914 0.928439 0.314088 Rh\n0.427878 0.696845 0.482629 Rh\n0.928439 0.628914 0.814088 Rh\n0.371086 0.071561 0.685912 Rh\n",
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{
"id": "mp-1208807",
"created_at": "2022-09-04T14:42:05.003753Z",
"structure_string": "Sr12 Sb4 I12\n1.0\n-6.743951 6.743951 6.743951\n6.743951 -6.743951 6.743951\n6.743951 6.743951 -6.743951\nSr Sb I\n12 4 12\ndirect\n0.484227 0.492113 0.242113 Sr\n0.750000 0.242113 0.257887 Sr\n0.750000 0.007887 0.492113 Sr\n0.242113 0.484227 0.492113 Sr\n0.257887 0.750000 0.242113 Sr\n0.015773 0.257887 0.007887 Sr\n0.007887 0.015773 0.257887 Sr\n0.492113 0.750000 0.007887 Sr\n0.492113 0.242113 0.484227 Sr\n0.007887 0.492113 0.750000 Sr\n0.257887 0.007887 0.015773 Sr\n0.242113 0.257887 0.750000 Sr\n0.250000 0.250000 0.250000 Sb\n0.500000 0.000000 0.250000 Sb\n0.000000 0.250000 0.500000 Sb\n0.250000 0.500000 0.000000 Sb\n0.250000 0.751406 0.748594 I\n0.502812 0.501406 0.751406 I\n0.997188 0.748594 0.998594 I\n0.748594 0.250000 0.751406 I\n0.998594 0.997188 0.748594 I\n0.250000 0.998594 0.501406 I\n0.751406 0.502812 0.501406 I\n0.501406 0.250000 0.998594 I\n0.751406 0.748594 0.250000 I\n0.748594 0.998594 0.997188 I\n0.998594 0.501406 0.250000 I\n0.501406 0.751406 0.502812 I\n",
"nsites": 28,
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"elements": [
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"I"
],
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"volume": 1226.8831721871397,
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"formula_full": "Sr12 Sb4 I12",
"formula_reduced": "Sr3SbI3",
"formula_anonymous": "AB3C3",
"energy": -103.12116168,
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},
{
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