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{
"id": "jvasp-102345",
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"structure_string": "Ce1 Cu1 Si2 Pd1\n1.0\n3.852752 -0.021854 -4.346903\n-0.570714 3.810309 -4.346903\n0.018933 0.021854 5.808519\nCe Cu Si Pd\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.750000 0.500001 Cu\n0.617743 0.617743 0.000001 Si\n0.382258 0.382258 0.000001 Si\n0.750000 0.250000 0.500000 Pd\n",
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{
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"structure_string": "Rb2 Na1 Lu1 Cl6\n1.0\n6.416325 0.000000 3.704467\n2.138775 6.049369 3.704467\n-0.000000 -0.000000 7.408934\nRb Na Lu Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Lu\n0.755854 0.244145 0.244146 Cl\n0.244145 0.244145 0.755855 Cl\n0.244144 0.755855 0.755855 Cl\n0.244144 0.755855 0.244146 Cl\n0.755854 0.244145 0.755855 Cl\n0.755854 0.755855 0.244146 Cl\n",
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{
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"structure_string": "Na2 Li1 In1 Cl6\n1.0\n6.107886 -0.000000 3.526390\n2.035962 5.758570 3.526390\n-0.000000 0.000000 7.052779\nNa Li In Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 In\n0.748233 0.251768 0.251767 Cl\n0.251768 0.251768 0.748233 Cl\n0.251767 0.748232 0.748233 Cl\n0.251767 0.748232 0.251768 Cl\n0.748233 0.251768 0.748232 Cl\n0.748233 0.748232 0.251768 Cl\n",
"nsites": 10,
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{
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"updated_at": "2022-09-04T14:36:43.599873Z",
"structure_string": "Ca6 Fe2 Rh2 O12\n1.0\n6.409837 0.001389 -0.181615\n-0.186873 6.407113 -0.181615\n0.001348 0.001389 6.412410\nCa Fe Rh O\n6 2 2 12\ndirect\n0.750001 0.381156 0.118844 Ca\n0.118845 0.750000 0.381155 Ca\n0.381156 0.118844 0.750000 Ca\n0.881156 0.250000 0.618844 Ca\n0.250001 0.618844 0.881155 Ca\n0.618845 0.881156 0.249999 Ca\n0.750001 0.750000 0.749999 Fe\n0.250000 0.250000 0.250000 Fe\n0.500001 0.500000 0.499999 Rh\n0.000000 0.000000 0.000000 Rh\n0.097485 0.299412 0.960475 O\n0.799412 0.597485 0.460474 O\n0.539525 0.200589 0.402515 O\n0.402515 0.539525 0.200588 O\n0.200589 0.402515 0.539525 O\n0.700589 0.039525 0.902515 O\n0.902516 0.700588 0.039524 O\n0.039526 0.902515 0.700588 O\n0.460476 0.799411 0.597484 O\n0.597486 0.460475 0.799411 O\n0.960476 0.097485 0.299411 O\n0.299412 0.960475 0.097484 O\n",
"nsites": 22,
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{
"id": "jvasp-107837",
"created_at": "2022-09-04T14:36:44.542381Z",
"updated_at": "2022-09-04T14:36:44.542400Z",
"structure_string": "Na2 Li1 Sb1 Cl6\n1.0\n6.250371 -0.000000 3.608653\n2.083457 5.892906 3.608653\n-0.000000 -0.000000 7.217306\nNa Li Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750001 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.742465 0.257536 0.257535 Cl\n0.257535 0.257536 0.742465 Cl\n0.257536 0.742465 0.742464 Cl\n0.257536 0.742465 0.257535 Cl\n0.742465 0.257536 0.742464 Cl\n0.742465 0.742465 0.257535 Cl\n",
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{
"id": "jvasp-100094",
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"updated_at": "2022-09-04T14:36:38.404417Z",
"structure_string": "K2 Ga1 Hg1 I6\n1.0\n7.190597 -0.000000 4.151493\n2.396866 6.779360 4.151493\n-0.000000 -0.000000 8.302986\nK Ga Hg I\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Hg\n0.756842 0.243158 0.243158 I\n0.243158 0.243158 0.756842 I\n0.243159 0.756842 0.756842 I\n0.243159 0.756842 0.243157 I\n0.756842 0.243158 0.756842 I\n0.756843 0.756842 0.243157 I\n",
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"density_atomic": 0.02470654678019935,
"volume": 404.75101959673026,
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"formula_full": "K2 Ga1 Hg1 I6",
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{
"id": "jvasp-95318",
"created_at": "2022-09-04T14:36:32.756625Z",
"updated_at": "2022-09-04T14:36:32.756644Z",
"structure_string": "K4 As4 O4 F16\n1.0\n5.043691 0.000000 -0.152915\n0.000000 5.744298 0.000000\n0.100669 0.000000 13.611186\nK As O F\n4 4 4 16\ndirect\n-0.008861 0.868515 0.652381 K\n0.508861 0.368514 0.847619 K\n0.008861 0.131486 0.347619 K\n0.491139 0.631486 0.152381 K\n0.570899 0.377666 0.581548 As\n0.429101 0.622334 0.418452 As\n0.070899 0.122334 0.081548 As\n0.929101 0.877666 0.918452 As\n0.709081 0.608924 0.505294 O\n0.790920 0.108924 0.994706 O\n0.290919 0.391076 0.494706 O\n0.209081 0.891076 0.005294 O\n0.573362 0.412812 0.334727 F\n0.737949 0.147936 0.517685 F\n0.762051 0.647936 0.982315 F\n0.262051 0.852064 0.482315 F\n0.425530 0.155815 0.655684 F\n0.926638 0.912812 0.165273 F\n0.074470 0.655815 0.844316 F\n0.925530 0.344185 0.155684 F\n0.852658 0.383082 0.665045 F\n0.647342 0.883082 0.834955 F\n0.237949 0.352064 0.017685 F\n0.352658 0.116918 0.165045 F\n0.426638 0.587188 0.665273 F\n0.073362 0.087188 0.834727 F\n0.574470 0.844185 0.344316 F\n0.147342 0.616918 0.334955 F\n",
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{
"id": "jvasp-96947",
"created_at": "2022-09-04T14:36:32.765027Z",
"updated_at": "2022-09-04T14:36:32.765052Z",
"structure_string": "Na4 Ca6 Si12 O32\n1.0\n6.842979 -0.042123 -2.451401\n-2.023460 9.969665 -1.092427\n-0.047264 0.015185 10.690653\nNa Ca Si O\n4 6 12 32\ndirect\n0.648122 0.418454 0.818163 Na\n0.603097 0.865104 0.520213 Na\n0.396903 0.134896 0.479786 Na\n0.351878 0.581545 0.181837 Na\n0.034634 0.878097 0.878220 Ca\n0.537309 0.867301 0.887247 Ca\n0.965366 0.121903 0.121780 Ca\n0.097416 0.849656 0.516991 Ca\n0.902585 0.150343 0.483009 Ca\n0.462691 0.132698 0.112752 Ca\n0.847251 0.683432 0.070727 Si\n0.751305 0.134715 0.769273 Si\n0.681165 0.870093 0.230419 Si\n0.248695 0.865285 0.230726 Si\n0.207276 0.586919 0.855268 Si\n0.612055 0.399693 0.358156 Si\n0.152750 0.316567 0.929272 Si\n0.318836 0.129907 0.769580 Si\n0.792725 0.413080 0.144731 Si\n0.183569 0.399972 0.373141 Si\n0.387945 0.600307 0.641843 Si\n0.816431 0.600027 0.626859 Si\n0.267509 0.741973 0.922021 O\n0.674228 0.975796 0.125539 O\n0.601617 0.559280 0.648790 O\n0.220726 0.482801 0.964968 O\n0.459644 0.815608 0.238793 O\n0.206397 0.250656 0.063456 O\n0.793603 0.749343 0.936544 O\n0.830415 0.930895 0.383475 O\n0.974551 0.542481 0.747840 O\n0.025450 0.457519 0.252159 O\n0.911820 0.281114 0.838267 O\n0.169586 0.069105 0.616524 O\n0.616283 0.242390 0.359056 O\n0.732491 0.258026 0.077979 O\n0.729176 0.087554 0.615511 O\n0.383717 0.757609 0.640943 O\n0.362459 0.552726 0.779203 O\n0.779274 0.517199 0.035032 O\n0.194781 0.974435 0.129203 O\n0.637541 0.447273 0.220797 O\n0.112126 0.241159 0.366935 O\n0.540357 0.184391 0.761206 O\n0.731590 0.729473 0.171256 O\n0.270825 0.912446 0.384488 O\n0.787814 0.504470 0.485033 O\n0.398383 0.440719 0.351210 O\n0.805219 0.025564 0.870797 O\n0.887875 0.758840 0.633064 O\n0.268410 0.270527 0.828744 O\n0.212187 0.495529 0.514966 O\n0.088180 0.718885 0.161732 O\n0.325772 0.024204 0.874460 O\n",
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"formula_full": "Na4 Ca6 Si12 O32",
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},
{
"id": "jvasp-32441",
"created_at": "2022-09-04T14:36:39.470788Z",
"updated_at": "2022-09-04T14:36:39.470809Z",
"structure_string": "Sb1 S2 N1 Cl6\n1.0\n6.087097 -0.000000 3.512825\n2.590431 5.991066 2.541585\n0.014937 -0.016331 7.004453\nSb S N Cl\n1 2 1 6\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500000 0.688623 0.311377 S\n0.500000 0.311378 0.688622 S\n0.500000 0.500000 0.499999 N\n0.937313 0.815257 0.815255 Cl\n-0.000000 0.696008 0.303992 Cl\n0.567826 0.184744 0.184744 Cl\n0.000000 0.303993 0.696007 Cl\n0.062688 0.184744 0.184744 Cl\n0.432175 0.815257 0.815255 Cl\n",
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{
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"created_at": "2022-09-04T14:36:39.439803Z",
"updated_at": "2022-09-04T14:36:39.439828Z",
"structure_string": "Te2 Mo3 W1 Se6\n1.0\n3.388327 -0.000000 0.000000\n-1.694163 2.934372 0.006527\n-0.000000 -0.050283 26.883989\nTe Mo W Se\n2 3 1 6\ndirect\n0.333480 0.666959 0.821033 Te\n0.333760 0.667519 0.680327 Te\n0.331832 0.663661 0.008062 Mo\n0.335305 0.670608 0.493441 Mo\n0.665894 0.331788 0.250733 Mo\n0.666965 0.333928 0.750679 W\n0.332438 0.664876 0.312187 Se\n0.665241 0.330478 0.946583 Se\n0.668747 0.337492 0.431992 Se\n0.665123 0.330245 0.069509 Se\n0.668541 0.337080 0.554921 Se\n0.332684 0.665367 0.189280 Se\n",
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{
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"created_at": "2022-09-04T14:36:44.100290Z",
"updated_at": "2022-09-04T14:36:44.100317Z",
"structure_string": "Ti1 Bi2 O4 F2\n1.0\n3.738627 -0.025882 -7.283432\n-0.241338 3.730919 -7.283432\n0.024431 0.025882 8.186887\nTi Bi O F\n1 2 4 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.666897 0.666898 0.000001 Bi\n0.333103 0.333103 0.000000 Bi\n0.750000 0.250000 0.500001 O\n0.250000 0.750000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500001 O\n0.871728 0.871729 0.000001 F\n0.128272 0.128272 0.000000 F\n",
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{
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"structure_string": "Ba4 Cu2 Ge4 O14\n1.0\n5.468101 0.000000 0.000000\n0.000000 8.583966 0.000000\n0.000000 0.000000 8.583966\nBa Cu Ge O\n4 2 4 14\ndirect\n0.993592 0.334028 0.165973 Ba\n0.006407 0.834028 0.334028 Ba\n0.993592 0.665973 0.834028 Ba\n0.006407 0.165973 0.665973 Ba\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.476427 0.361016 0.861016 Ge\n0.476427 0.638985 0.138985 Ge\n0.523573 0.138985 0.361016 Ge\n0.523573 0.861016 0.638985 Ge\n0.795770 0.366624 0.866624 O\n0.204230 0.133377 0.366624 O\n0.669549 0.684792 0.581107 O\n0.795770 0.633377 0.133377 O\n0.204230 0.866624 0.633377 O\n0.669549 0.081107 0.184792 O\n0.330451 0.184792 0.918893 O\n0.330451 0.815209 0.081107 O\n0.669549 0.918893 0.815209 O\n0.330451 0.581107 0.315208 O\n0.330451 0.418893 0.684792 O\n0.669549 0.315208 0.418893 O\n0.654282 0.000000 0.500000 O\n0.345718 0.500000 0.000000 O\n",
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}