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{
"id": "jvasp-44599",
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"structure_string": "Na6 Mn2 B2 S2 O14\n1.0\n0.000000 5.257519 0.014281\n6.840676 0.000000 0.000000\n0.000000 -0.089328 -9.017011\nNa Mn B S O\n6 2 2 2 14\ndirect\n0.250479 0.750000 0.064755 Na\n0.761943 0.008286 0.238111 Na\n0.761943 0.491714 0.238111 Na\n0.238056 0.508286 0.761889 Na\n0.238056 0.991715 0.761889 Na\n0.749521 0.250000 0.935245 Na\n0.242781 0.250000 0.337342 Mn\n0.757219 0.750000 0.662658 Mn\n0.732810 0.750000 0.938639 B\n0.267190 0.250000 0.061361 B\n0.289606 0.750000 0.417351 S\n0.710394 0.250000 0.582649 S\n0.519659 0.750000 0.842264 O\n0.786329 0.075403 0.670587 O\n0.786329 0.424597 0.670587 O\n0.427536 0.250000 0.558807 O\n0.163926 0.750000 0.563720 O\n0.836074 0.250000 0.436280 O\n0.710485 0.750000 0.088579 O\n0.213671 0.575403 0.329413 O\n0.213671 0.924598 0.329413 O\n0.480341 0.250000 0.157736 O\n0.034131 0.250000 0.134674 O\n0.965869 0.750000 0.865326 O\n0.572463 0.750000 0.441193 O\n0.289515 0.250000 0.911421 O\n",
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{
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"formula_full": "Pb2 S2 O6",
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{
"id": "jvasp-57275",
"created_at": "2022-09-04T14:38:34.319272Z",
"updated_at": "2022-09-04T14:38:34.319303Z",
"structure_string": "Tl2 In10 S14\n1.0\n0.000000 9.220332 -0.011768\n3.941399 0.000000 0.000000\n0.000000 -3.720690 -17.114957\nTl In S\n2 10 14\ndirect\n0.974213 0.250000 0.274780 Tl\n0.025787 0.750000 0.725221 Tl\n0.565864 0.250000 0.119583 In\n0.476509 0.750000 0.397466 In\n0.827652 0.250000 0.467548 In\n0.319705 0.250000 0.188858 In\n0.680295 0.750000 0.811143 In\n0.434136 0.750000 0.880417 In\n0.854883 0.750000 0.045853 In\n0.523491 0.250000 0.602534 In\n0.145117 0.250000 0.954148 In\n0.172348 0.750000 0.532453 In\n0.739684 0.250000 0.728119 S\n0.335718 0.750000 0.006670 S\n0.614995 0.250000 0.347203 S\n0.385005 0.750000 0.652797 S\n0.035785 0.250000 0.588909 S\n0.742895 0.750000 0.172456 S\n0.964215 0.750000 0.411091 S\n0.669641 0.750000 0.532994 S\n0.056912 0.250000 0.090154 S\n0.664282 0.250000 0.993331 S\n0.330359 0.250000 0.467007 S\n0.257105 0.250000 0.827544 S\n0.260316 0.750000 0.271881 S\n0.943088 0.750000 0.909846 S\n",
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{
"id": "jvasp-56606",
"created_at": "2022-09-04T14:38:34.457335Z",
"updated_at": "2022-09-04T14:38:34.457358Z",
"structure_string": "Pr6 Os2 I6\n1.0\n0.000000 9.235202 0.014071\n4.337523 0.000000 0.000000\n0.000000 -0.689885 -12.537551\nPr Os I\n6 2 6\ndirect\n0.686938 0.750000 0.879559 Pr\n0.882201 0.250000 0.662872 Pr\n0.313062 0.250000 0.120441 Pr\n0.901021 0.250000 0.112055 Pr\n0.117800 0.750000 0.337128 Pr\n0.098979 0.750000 0.887945 Pr\n0.888837 0.250000 0.878651 Os\n0.111163 0.750000 0.121350 Os\n0.394229 0.250000 0.863921 I\n0.140309 0.750000 0.617345 I\n0.605772 0.750000 0.136079 I\n0.374954 0.250000 0.379797 I\n0.625047 0.750000 0.620203 I\n0.859692 0.250000 0.382656 I\n",
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{
"id": "jvasp-57686",
"created_at": "2022-09-04T14:38:34.472310Z",
"updated_at": "2022-09-04T14:38:34.472329Z",
"structure_string": "Nb4 Se6\n1.0\n0.000000 6.609391 -0.022633\n3.469059 0.000000 0.000000\n0.000000 -2.236533 -9.038195\nNb Se\n4 6\ndirect\n0.886450 0.250000 0.365463 Nb\n0.113550 0.750000 0.634536 Nb\n0.682300 0.250000 0.997286 Nb\n0.317700 0.750000 0.002713 Nb\n0.273211 0.250000 0.486643 Se\n0.726789 0.750000 0.513356 Se\n0.027680 0.250000 0.842495 Se\n0.972320 0.750000 0.157504 Se\n0.523077 0.750000 0.796360 Se\n0.476923 0.250000 0.203639 Se\n",
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"formula_full": "Nb4 Se6",
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},
{
"id": "jvasp-46708",
"created_at": "2022-09-04T14:38:34.569162Z",
"updated_at": "2022-09-04T14:38:34.569189Z",
"structure_string": "Li4 Al2 P2 C2 O14\n1.0\n0.000000 4.960440 0.020182\n6.173523 0.000000 0.000000\n0.000000 -0.574446 -8.294322\nLi Al P C O\n4 2 2 2 14\ndirect\n0.776467 0.015455 0.210286 Li\n0.776467 0.484545 0.210286 Li\n0.223532 0.515455 0.789714 Li\n0.223532 0.984544 0.789714 Li\n0.208450 0.250000 0.345846 Al\n0.791549 0.750000 0.654154 Al\n0.272784 0.750000 0.423470 P\n0.727215 0.250000 0.576530 P\n0.266992 0.250000 0.060036 C\n0.733007 0.750000 0.939964 C\n0.535096 0.750000 0.823971 O\n0.818210 0.050391 0.675428 O\n0.818210 0.449609 0.675428 O\n0.143718 0.750000 0.588065 O\n0.415771 0.250000 0.539053 O\n0.584228 0.750000 0.460947 O\n0.028036 0.250000 0.116776 O\n0.181789 0.550390 0.324572 O\n0.181789 0.949609 0.324572 O\n0.464903 0.250000 0.176030 O\n0.971963 0.750000 0.883224 O\n0.691932 0.750000 0.088000 O\n0.856281 0.250000 0.411935 O\n0.308067 0.250000 0.912000 O\n",
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],
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"density_atomic": 0.0945147243906404,
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"formula_full": "Li4 Al2 P2 C2 O14",
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{
"id": "jvasp-57658",
"created_at": "2022-09-04T14:38:34.881501Z",
"updated_at": "2022-09-04T14:38:34.881514Z",
"structure_string": "Mo4 S6\n1.0\n0.000000 6.143081 -0.013261\n3.213367 0.000000 0.000000\n0.000000 -1.910797 -8.483023\nMo S\n4 6\ndirect\n0.891478 0.250000 0.374694 Mo\n0.108521 0.750001 0.625305 Mo\n0.687309 0.250000 0.989477 Mo\n0.312690 0.750001 0.010523 Mo\n0.274553 0.250000 0.484677 S\n0.725446 0.750001 0.515323 S\n0.027598 0.250000 0.842196 S\n0.972402 0.750001 0.157803 S\n0.506177 0.750001 0.802642 S\n0.493822 0.250000 0.197357 S\n",
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"volume": 167.53607521741628,
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"formula_full": "Mo4 S6",
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{
"id": "jvasp-19367",
"created_at": "2022-09-04T14:38:34.883181Z",
"updated_at": "2022-09-04T14:38:34.883208Z",
"structure_string": "Ca4 Sb4 O12\n1.0\n0.000000 5.683974 0.002800\n8.083181 0.000000 0.000000\n0.000000 -0.028697 -5.920034\nCa Sb O\n4 4 12\ndirect\n0.486377 0.250000 0.560216 Ca\n0.513621 0.750000 0.439784 Ca\n0.009716 0.250000 0.054369 Ca\n0.990282 0.750000 0.945630 Ca\n0.500000 0.500000 -0.000000 Sb\n0.500000 0.000000 -0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n-0.000000 0.000000 0.500000 Sb\n0.291271 0.440643 0.324116 O\n0.627488 0.250000 0.938218 O\n0.708728 0.940643 0.675883 O\n0.117347 0.750000 0.552341 O\n0.170762 0.058641 0.788799 O\n0.829237 0.941359 0.211200 O\n0.170762 0.441359 0.788799 O\n0.291271 0.059357 0.324116 O\n0.882651 0.250000 0.447658 O\n0.708728 0.559357 0.675883 O\n0.829237 0.558641 0.211200 O\n0.372511 0.750000 0.061781 O\n",
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"formula_full": "Ca4 Sb4 O12",
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},
{
"id": "jvasp-19386",
"created_at": "2022-09-04T14:38:34.826893Z",
"updated_at": "2022-09-04T14:38:34.826927Z",
"structure_string": "Ca4 Cr2 Sb2 O12\n1.0\n0.000000 5.410187 -0.002422\n7.802909 0.000000 0.000000\n0.000000 -0.004194 -5.568948\nCa Cr Sb O\n4 2 2 12\ndirect\n0.484071 0.250000 0.567060 Ca\n0.515930 0.750000 0.432940 Ca\n0.007338 0.250000 0.042613 Ca\n0.992664 0.750000 0.957387 Ca\n0.500000 0.500000 -0.000000 Cr\n0.500000 0.000000 -0.000000 Cr\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.297793 0.451273 0.299790 O\n0.588354 0.250000 0.972853 O\n0.702209 0.951273 0.700210 O\n0.098654 0.750000 0.530292 O\n0.198262 0.049248 0.794474 O\n0.801739 0.950752 0.205526 O\n0.198262 0.450752 0.794474 O\n0.297793 0.048727 0.299790 O\n0.901347 0.250000 0.469708 O\n0.702209 0.548727 0.700210 O\n0.801739 0.549248 0.205526 O\n0.411647 0.750000 0.027147 O\n",
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{
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"created_at": "2022-09-04T14:38:34.896748Z",
"updated_at": "2022-09-04T14:38:34.896760Z",
"structure_string": "Cr2 Sb2 P4 O16\n1.0\n10.853480 -0.000772 -1.322618\n0.000403 5.771929 -0.000059\n-0.131450 0.000072 4.826818\nCr Sb P O\n2 2 4 16\ndirect\n0.198694 0.750001 0.434705 Cr\n0.801305 0.249999 0.565294 Cr\n0.265614 0.250001 0.978924 Sb\n0.734385 0.749999 0.021076 Sb\n0.066277 0.249999 0.377510 P\n0.377019 0.750002 0.900814 P\n0.622981 0.249997 0.099185 P\n0.933723 0.750001 0.622489 P\n0.876062 0.964450 0.757641 O\n0.876063 0.535549 0.757641 O\n0.690106 0.457154 0.288252 O\n0.690106 0.042843 0.288252 O\n0.669552 0.249998 0.814937 O\n0.513777 0.750001 0.909567 O\n0.486223 0.249999 0.090433 O\n0.123937 0.464452 0.242358 O\n0.309893 0.542846 0.711747 O\n0.309893 0.957158 0.711747 O\n0.894668 0.750000 0.302200 O\n0.123937 0.035549 0.242359 O\n0.105332 0.250000 0.697802 O\n0.074726 0.750002 0.685642 O\n0.330448 0.750001 0.185064 O\n0.925273 0.249999 0.314358 O\n",
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"volume": 301.3750087549095,
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"formula_full": "Cr2 Sb2 P4 O16",
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},
{
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"created_at": "2022-09-04T14:38:35.036771Z",
"updated_at": "2022-09-04T14:38:35.036797Z",
"structure_string": "Ca4 Mn2 Sb2 O12\n1.0\n0.000000 5.520622 -0.042725\n7.699176 0.000000 0.000000\n0.000000 -0.318724 -5.619225\nCa Mn Sb O\n4 2 2 12\ndirect\n0.479522 0.750000 0.437316 Ca\n0.520478 0.250000 0.562682 Ca\n0.996254 0.750000 0.959726 Ca\n0.003747 0.250000 0.040272 Ca\n0.500000 0.500000 -0.000000 Mn\n0.500000 0.000000 -0.000000 Mn\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.301718 0.548993 0.704875 O\n0.581014 0.750000 0.031890 O\n0.698282 0.048993 0.295124 O\n0.105805 0.250000 0.461896 O\n0.186931 0.949569 0.215896 O\n0.813069 0.050432 0.784103 O\n0.186931 0.550432 0.215896 O\n0.301718 0.951007 0.704875 O\n0.894195 0.750000 0.538102 O\n0.698282 0.451007 0.295124 O\n0.813069 0.449568 0.784103 O\n0.418987 0.250000 0.968108 O\n",
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"density_atomic": 0.08370101315560537,
"volume": 238.94573370120096,
"volume_molar": 7.194824211750539,
"formula_full": "Ca4 Mn2 Sb2 O12",
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{
"id": "jvasp-19388",
"created_at": "2022-09-04T14:38:35.021122Z",
"updated_at": "2022-09-04T14:38:35.021156Z",
"structure_string": "Ca4 Fe2 Sb2 O12\n1.0\n0.000000 5.474400 0.005246\n7.722236 0.000000 0.000000\n0.000000 -0.023183 -5.646269\nCa Fe Sb O\n4 2 2 12\ndirect\n0.481380 0.750000 0.431965 Ca\n0.518621 0.250000 0.568034 Ca\n0.005427 0.750000 0.955275 Ca\n-0.005427 0.250000 0.044725 Ca\n0.500000 0.500000 -0.000000 Fe\n0.500000 0.000000 -0.000000 Fe\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.295384 0.548899 0.697673 O\n0.578838 0.750000 0.023420 O\n0.704617 0.048898 0.302326 O\n0.107045 0.250000 0.464078 O\n0.192421 0.949367 0.208373 O\n0.807579 0.050633 0.791626 O\n0.192421 0.550634 0.208373 O\n0.295384 0.951102 0.697673 O\n0.892956 0.750000 0.535922 O\n0.704617 0.451102 0.302326 O\n0.807579 0.449367 0.791626 O\n0.421162 0.250000 0.976579 O\n",
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],
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"formula_full": "Ca4 Fe2 Sb2 O12",
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}
]
}