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{
"id": "jvasp-117068",
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"structure_string": "La2 Mg2 Fe2 Cu2 O12\n1.0\n5.174842 0.125048 0.000034\n-0.207746 7.824519 -0.000279\n-0.000040 0.000192 5.355620\nLa Mg Fe Cu O\n2 2 2 2 12\ndirect\n0.989363 0.250566 0.040252 La\n0.489364 0.750569 0.459747 La\n0.533319 0.246471 0.559033 Mg\n0.033318 0.746472 0.940968 Mg\n0.501871 0.502500 0.992693 Fe\n0.001872 0.002500 0.507307 Fe\n0.496676 0.000193 0.004756 Cu\n0.996674 0.500194 0.495242 Cu\n0.769497 0.064292 0.761076 O\n0.269496 0.564293 0.738922 O\n0.427231 0.274566 0.949878 O\n0.927230 0.774566 0.550120 O\n0.697927 0.055878 0.306970 O\n0.139246 0.222649 0.485045 O\n0.680984 0.438406 0.293837 O\n0.180983 0.938406 0.206163 O\n0.263881 0.944476 0.737998 O\n0.639245 0.722649 0.014954 O\n0.197926 0.555878 0.193030 O\n0.763883 0.444475 0.761999 O\n",
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{
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"structure_string": "Li4 Fe4 F12\n1.0\n6.829799 0.119228 1.851612\n0.903819 6.770782 1.851612\n0.008405 0.007488 5.345120\nLi Fe F\n4 4 12\ndirect\n0.794119 0.614229 0.317307 Li\n0.614230 0.794119 0.817307 Li\n0.385771 0.205882 0.182692 Li\n0.205882 0.385771 0.682692 Li\n0.924688 0.075313 0.250000 Fe\n0.283761 0.716239 0.250000 Fe\n0.716240 0.283761 0.749999 Fe\n0.075313 0.924687 0.749999 Fe\n0.133523 0.661373 0.643624 F\n0.427401 0.286403 0.812500 F\n0.661374 0.133522 0.143624 F\n0.286403 0.427401 0.312500 F\n0.713598 0.572599 0.687499 F\n0.791608 0.980893 0.670304 F\n0.572599 0.713597 0.187499 F\n0.866478 0.338627 0.356375 F\n0.208393 0.019108 0.329695 F\n0.980893 0.791608 0.170304 F\n0.338627 0.866478 0.856375 F\n0.019108 0.208393 0.829695 F\n",
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{
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"created_at": "2022-09-04T14:38:51.092541Z",
"updated_at": "2022-09-04T14:38:51.092570Z",
"structure_string": "Al4 Ni15 Sn1\n1.0\n3.598251 -0.000000 0.000000\n0.000000 3.598251 0.000000\n-0.000000 -0.000000 17.814774\nAl Ni Sn\n4 15 1\ndirect\n0.000000 0.000000 0.206750 Al\n0.000000 0.000000 0.402181 Al\n0.000000 0.000000 0.597819 Al\n0.000000 0.000000 0.793250 Al\n-0.000000 0.500000 0.695611 Ni\n-0.000000 0.500000 0.500000 Ni\n-0.000000 0.500000 0.304388 Ni\n-0.000000 0.500000 0.108928 Ni\n0.500000 0.000000 0.891072 Ni\n0.500000 0.000000 0.695611 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.000000 0.108928 Ni\n-0.000000 0.500000 0.891072 Ni\n0.500000 0.500000 0.793863 Ni\n0.500000 0.500000 0.597915 Ni\n0.500000 0.500000 0.402085 Ni\n0.500000 0.500000 0.206137 Ni\n0.500000 0.500000 -0.000000 Ni\n0.500000 0.000000 0.304388 Ni\n0.000000 0.000000 0.000000 Sn\n",
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"volume": 230.6551876493843,
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{
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"created_at": "2022-09-04T14:38:54.352577Z",
"updated_at": "2022-09-04T14:38:54.352598Z",
"structure_string": "Li3 V4 Sn1 O12\n1.0\n5.045633 0.004329 0.026302\n0.026177 5.347863 0.470498\n-0.031332 -0.012272 7.405841\nLi V Sn O\n3 4 1 12\ndirect\n0.501311 0.933934 0.211865 Li\n0.995759 0.425158 0.211579 Li\n0.502091 0.940527 0.720400 Li\n0.985394 0.977724 0.010866 V\n0.509157 0.522614 0.485478 V\n0.013582 0.008403 0.484226 V\n0.483389 0.493515 0.017461 V\n0.000641 0.422929 0.717149 Sn\n0.313164 0.224442 0.079918 O\n0.184476 0.339478 0.461820 O\n0.820134 0.349415 0.961522 O\n0.373592 0.544378 0.766647 O\n0.618708 0.538768 0.260091 O\n0.883050 0.028640 0.258995 O\n0.804197 0.722604 0.583770 O\n0.689330 0.843110 0.959431 O\n0.121441 0.044788 0.772137 O\n0.701891 0.230262 0.580601 O\n0.194348 0.718800 0.073537 O\n0.304347 0.831312 0.452903 O\n",
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{
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"created_at": "2022-09-04T14:38:53.824277Z",
"updated_at": "2022-09-04T14:38:53.824298Z",
"structure_string": "Ba2 Pd2 Se4 O12\n1.0\n4.879820 0.014510 0.080706\n2.053997 4.426505 0.080706\n-0.098045 -0.062796 16.043808\nBa Pd Se O\n2 2 4 12\ndirect\n0.470714 0.529286 0.750000 Ba\n0.529286 0.470714 0.250000 Ba\n0.500000 0.500000 0.500000 Pd\n0.500000 0.500001 0.000000 Pd\n0.873932 0.849108 0.590131 Se\n0.150892 0.126067 0.909869 Se\n0.126067 0.150892 0.409869 Se\n0.849108 0.873933 0.090131 Se\n0.757406 0.333594 0.897520 O\n0.666406 0.242593 0.602481 O\n0.838593 0.242627 0.079313 O\n0.757373 0.161407 0.420688 O\n0.161407 0.757373 0.920688 O\n0.249668 0.122019 0.807520 O\n0.750331 0.877982 0.192481 O\n0.122019 0.249669 0.307520 O\n0.333594 0.757407 0.397520 O\n0.877980 0.750332 0.692481 O\n0.242626 0.838593 0.579313 O\n0.242593 0.666407 0.102481 O\n",
"nsites": 20,
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"volume": 346.126109912761,
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"formula_full": "Ba2 Pd2 Se4 O12",
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"spacegroup": 15
},
{
"id": "jvasp-119374",
"created_at": "2022-09-04T14:38:31.849848Z",
"updated_at": "2022-09-04T14:38:31.849882Z",
"structure_string": "Mn6 O4 F10\n1.0\n6.381804 0.041395 -5.390725\n-1.087855 5.753383 -5.958541\n-0.029445 -0.041395 8.353830\nMn O F\n6 4 10\ndirect\n0.108207 0.108207 -0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n-0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.499999 Mn\n0.500000 -0.000000 -0.000001 Mn\n0.891793 0.891792 -0.000001 Mn\n0.199549 0.976181 0.776631 O\n0.199549 0.422918 0.223369 O\n0.800450 0.023818 0.223368 O\n0.800450 0.577081 0.776630 O\n0.552932 0.853222 0.699711 F\n0.000000 0.195961 0.195961 F\n0.000000 0.804039 0.804039 F\n0.447067 0.146778 0.300288 F\n0.153511 0.853222 0.300288 F\n0.118864 0.330872 0.787992 F\n0.457120 0.669128 0.787992 F\n0.881135 0.669127 0.212007 F\n0.542880 0.330872 0.212007 F\n0.846489 0.146778 0.699710 F\n",
"nsites": 20,
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"volume": 304.38063045115246,
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"formula_full": "Mn6 O4 F10",
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{
"id": "jvasp-24954",
"created_at": "2022-09-04T14:38:31.829520Z",
"updated_at": "2022-09-04T14:38:31.829549Z",
"structure_string": "Nb2 Tl5 S4 Br9\n1.0\n6.721929 0.000117 -2.565668\n-1.933770 8.579160 -5.066027\n0.029111 0.004725 10.163266\nNb Tl S Br\n2 5 4 9\ndirect\n0.409410 0.909394 0.818788 Nb\n0.590590 0.090606 0.181212 Nb\n0.163263 0.880386 0.326525 Tl\n0.500000 0.500000 -0.000000 Tl\n0.836736 0.553859 0.673474 Tl\n0.836737 0.119614 0.673474 Tl\n0.163264 0.446141 0.326526 Tl\n0.750183 0.900103 0.000005 S\n0.249817 0.099897 0.999994 S\n0.750182 0.099903 0.000006 S\n0.249818 0.900096 0.999994 S\n-0.000000 0.500000 -0.000000 Br\n0.535416 0.784629 0.569258 Br\n0.464584 0.215371 0.430742 Br\n0.364647 0.130495 0.729259 Br\n0.635354 0.401236 0.270741 Br\n0.033872 0.784624 0.569248 Br\n0.966128 0.215376 0.430752 Br\n0.364646 0.598764 0.729259 Br\n0.635353 0.869504 0.270741 Br\n",
"nsites": 20,
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"elements": [
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],
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{
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"created_at": "2022-09-04T14:38:31.836547Z",
"updated_at": "2022-09-04T14:38:31.836575Z",
"structure_string": "Li4 Mn4 F12\n1.0\n4.923745 -0.000000 0.000000\n0.000000 5.339830 0.000000\n-0.000000 -0.000000 8.784999\nLi Mn F\n4 4 12\ndirect\n-0.000000 0.250000 0.201786 Li\n-0.000000 0.750000 0.798214 Li\n0.500000 0.750000 0.701786 Li\n0.500000 0.250000 0.298214 Li\n-0.000000 0.750000 0.402996 Mn\n-0.000000 0.250000 0.597004 Mn\n0.500000 0.750000 0.097004 Mn\n0.500000 0.250000 0.902996 Mn\n0.250000 0.046949 0.750000 F\n0.250000 0.546949 0.250000 F\n0.279625 0.588141 0.908410 F\n0.279625 0.088141 0.091590 F\n0.720376 0.911859 0.908410 F\n0.779626 0.411859 0.408410 F\n0.750001 0.953051 0.250000 F\n0.750001 0.453051 0.750000 F\n0.220375 0.088141 0.408410 F\n0.779626 0.911859 0.591590 F\n0.720376 0.411859 0.091590 F\n0.220375 0.588141 0.591590 F\n",
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{
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"created_at": "2022-09-04T14:38:35.473479Z",
"updated_at": "2022-09-04T14:38:35.473506Z",
"structure_string": "K4 Fe4 Br12\n1.0\n3.976757 -0.000000 0.000000\n0.000000 9.135649 0.000000\n0.000000 0.000000 14.866946\nK Fe Br\n4 4 12\ndirect\n0.250000 0.935784 0.327497 K\n0.750001 0.064216 0.672503 K\n0.250000 0.435784 0.172503 K\n0.750001 0.564216 0.827497 K\n0.250000 0.659887 0.554511 Fe\n0.750001 0.340113 0.445489 Fe\n0.250000 0.159887 0.945489 Fe\n0.750001 0.840114 0.054511 Fe\n0.250000 0.023992 0.101798 Br\n0.750001 0.976008 0.898202 Br\n0.250000 0.674301 0.994791 Br\n0.750001 0.325699 0.005209 Br\n0.250000 0.174301 0.505210 Br\n0.250000 0.278407 0.792409 Br\n0.250000 0.778407 0.707591 Br\n0.750001 0.221593 0.292409 Br\n0.750001 0.476008 0.601798 Br\n0.750001 0.721593 0.207591 Br\n0.750001 0.825699 0.494791 Br\n0.250000 0.523992 0.398202 Br\n",
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},
{
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"created_at": "2022-09-04T14:38:31.508158Z",
"updated_at": "2022-09-04T14:38:31.508195Z",
"structure_string": "Rb10 Au6 O4\n1.0\n5.677734 0.000000 0.000000\n0.000000 7.363329 -0.000000\n0.000000 -0.000000 14.328166\nRb Au O\n10 6 4\ndirect\n0.500000 0.172480 0.896444 Rb\n0.500000 0.327520 0.396444 Rb\n0.000000 0.386930 0.735317 Rb\n0.000000 0.613071 0.264684 Rb\n0.000000 0.886930 0.764684 Rb\n0.500000 0.672480 0.603556 Rb\n0.000000 0.500000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.500000 0.827520 0.103556 Rb\n0.000000 0.113071 0.235316 Rb\n0.500000 0.149550 0.643933 Au\n0.500000 0.850450 0.356068 Au\n0.500000 0.649550 0.856068 Au\n0.500000 0.350450 0.143933 Au\n0.000000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.000000 0.676575 0.608949 O\n0.000000 0.176575 0.891052 O\n0.000000 0.823425 0.108949 O\n0.000000 0.323425 0.391052 O\n",
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{
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"created_at": "2022-09-04T14:38:34.601449Z",
"updated_at": "2022-09-04T14:38:34.601464Z",
"structure_string": "Y8 C12\n1.0\n6.731179 0.000000 -2.379831\n-3.365590 5.829372 -2.379831\n-0.000000 -0.000000 7.139494\nY C\n8 12\ndirect\n0.101398 0.101398 0.101398 Y\n-0.000000 0.898602 0.500000 Y\n0.500000 0.000000 0.898602 Y\n-0.000000 0.398602 0.500000 Y\n0.500000 -0.000000 0.398602 Y\n0.398602 0.500000 0.000000 Y\n0.601398 0.601397 0.601397 Y\n0.898602 0.500000 0.000000 Y\n0.794252 0.044252 0.750000 C\n0.044252 0.750000 0.794251 C\n0.750000 0.794252 0.044252 C\n0.705748 0.455748 0.250000 C\n0.250000 0.705748 0.455748 C\n0.955748 0.205748 0.750000 C\n0.205748 0.750000 0.955748 C\n0.544252 0.294252 0.250000 C\n0.294252 0.250000 0.544252 C\n0.750000 0.955748 0.205748 C\n0.250000 0.544252 0.294252 C\n0.455748 0.250000 0.705748 C\n",
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{
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"created_at": "2022-09-04T14:38:34.598095Z",
"updated_at": "2022-09-04T14:38:34.598127Z",
"structure_string": "Ca4 Sn4 S12\n1.0\n3.840493 -0.000000 0.000000\n-0.000000 8.175583 0.000000\n0.000000 0.000000 13.814896\nCa Sn S\n4 4 12\ndirect\n0.749999 0.425853 0.681134 Ca\n0.749999 0.925853 0.818867 Ca\n0.250000 0.574147 0.318867 Ca\n0.250000 0.074147 0.181133 Ca\n0.749999 0.177942 0.441560 Sn\n0.749999 0.677942 0.058440 Sn\n0.250000 0.822058 0.558441 Sn\n0.250000 0.322058 0.941560 Sn\n0.749999 0.806585 0.220978 S\n0.749999 0.306586 0.279023 S\n0.250000 0.357682 0.508935 S\n0.250000 0.857681 0.991065 S\n0.749999 0.642318 0.491065 S\n0.749999 0.522816 0.889735 S\n0.250000 0.477184 0.110265 S\n0.250000 0.977184 0.389735 S\n0.250000 0.693414 0.720978 S\n0.749999 0.022816 0.610265 S\n0.749999 0.142318 0.008935 S\n0.250000 0.193414 0.779023 S\n",
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}
]
}