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{
"id": "jvasp-98729",
"created_at": "2022-09-04T14:38:16.858071Z",
"updated_at": "2022-09-04T14:38:16.858103Z",
"structure_string": "Tl4 Sn2 Te10\n1.0\n7.603698 -0.000000 -3.653368\n-1.755876 7.397621 -3.654478\n0.000359 -0.001010 9.740160\nTl Sn Te\n4 2 10\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 -0.000000 Tl\n0.249952 0.250000 0.500000 Tl\n0.750048 0.750000 0.500000 Tl\n0.249985 0.750000 0.500000 Sn\n0.750014 0.250000 0.500000 Sn\n0.500000 -0.000000 -0.000000 Te\n-0.000000 0.500000 -0.000000 Te\n0.321895 0.821884 0.268970 Te\n0.447075 0.321884 0.268970 Te\n0.821785 0.946994 0.268791 Te\n0.552925 0.678116 0.731029 Te\n0.178215 0.053006 0.731209 Te\n0.052994 0.553006 0.731209 Te\n0.678105 0.178116 0.731029 Te\n0.947006 0.446994 0.268791 Te\n",
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{
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"created_at": "2022-09-04T14:37:02.248865Z",
"updated_at": "2022-09-04T14:37:02.248886Z",
"structure_string": "Na12 B4 P8\n1.0\n0.000000 6.968923 0.005450\n9.235015 0.000000 0.000000\n0.000000 -3.259183 -8.516702\nNa B P\n12 4 8\ndirect\n0.736906 0.285341 0.818028 Na\n0.757675 0.932285 0.023460 Na\n0.263094 0.714659 0.181972 Na\n0.736906 0.214659 0.318028 Na\n0.778271 0.524139 0.110395 Na\n0.221729 0.024140 0.389605 Na\n0.263094 0.785341 0.681971 Na\n0.778271 0.975860 0.610395 Na\n0.757675 0.567714 0.523460 Na\n0.242325 0.432286 0.476540 Na\n0.242325 0.067714 0.976540 Na\n0.221729 0.475860 0.889605 Na\n0.225490 0.327596 0.182036 B\n0.774510 0.827595 0.317964 B\n0.225490 0.172404 0.682036 B\n0.774510 0.672404 0.817964 B\n0.002923 0.722317 0.364336 P\n0.447267 0.439674 0.231730 P\n0.552733 0.939674 0.268270 P\n0.552733 0.560326 0.768270 P\n0.447267 0.060326 0.731729 P\n0.997077 0.277682 0.635664 P\n0.002923 0.777682 0.864336 P\n0.997077 0.222317 0.135664 P\n",
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{
"id": "jvasp-95127",
"created_at": "2022-09-04T14:36:20.902109Z",
"updated_at": "2022-09-04T14:36:20.902135Z",
"structure_string": "Nd4 Al4 Ge8 O28\n1.0\n6.605615 0.000000 0.000000\n0.000000 7.232426 -0.856276\n0.000000 0.022752 11.467283\nNd Al Ge O\n4 4 8 28\ndirect\n0.351797 0.261570 0.025765 Nd\n0.148203 0.761570 0.525765 Nd\n0.851796 0.238430 0.474235 Nd\n0.648203 0.738430 0.974234 Nd\n0.601733 0.017017 0.229876 Al\n0.398266 0.982984 0.770123 Al\n0.101734 0.482983 0.270123 Al\n0.898266 0.517017 0.729876 Al\n0.410806 0.419494 0.720554 Ge\n0.342361 0.241495 0.451283 Ge\n0.157639 0.741496 0.951283 Ge\n0.589194 0.580506 0.279445 Ge\n0.089194 0.919495 0.220554 Ge\n0.910805 0.080506 0.779445 Ge\n0.657638 0.758505 0.548716 Ge\n0.842361 0.258505 0.048716 Ge\n0.659657 0.088415 0.084085 O\n0.551662 0.160590 0.365014 O\n0.051663 0.339410 0.134985 O\n0.448337 0.839410 0.634985 O\n0.948337 0.660590 0.865014 O\n0.159658 0.411585 0.415915 O\n0.379374 0.230442 0.803622 O\n0.500364 0.326189 0.573736 O\n0.879374 0.269558 0.696377 O\n0.620625 0.769558 0.196377 O\n0.120625 0.730443 0.303622 O\n0.181674 0.528455 0.686613 O\n0.681674 0.971546 0.813386 O\n0.818325 0.471545 0.313386 O\n0.318325 0.028455 0.186613 O\n0.617802 0.555674 0.777238 O\n0.340342 0.911585 0.915915 O\n0.117802 0.944326 0.722762 O\n0.882197 0.055674 0.277238 O\n0.173683 0.068556 0.475968 O\n0.673682 0.431444 0.024032 O\n0.826317 0.931444 0.524031 O\n0.326317 0.568556 0.975968 O\n-0.000364 0.826189 0.073736 O\n0.499635 0.673811 0.426264 O\n0.000364 0.173811 0.926264 O\n0.382198 0.444326 0.222762 O\n0.840341 0.588416 0.584084 O\n",
"nsites": 44,
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"elements": [
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"formula_full": "Nd4 Al4 Ge8 O28",
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{
"id": "jvasp-85768",
"created_at": "2022-09-04T14:35:50.048641Z",
"updated_at": "2022-09-04T14:35:50.048662Z",
"structure_string": "Sr8 In8\n1.0\n6.459163 0.030318 -1.285867\n-1.529586 6.275508 -1.285754\n-0.041687 -0.053093 13.525527\nSr In\n8 8\ndirect\n0.715272 0.423001 0.641515 Sr\n0.205801 0.917362 0.152772 Sr\n0.781651 0.074904 0.359739 Sr\n0.303646 0.515008 0.348511 Sr\n0.324700 0.532432 0.859684 Sr\n0.764839 0.054372 0.848538 Sr\n0.166685 0.956028 0.652816 Sr\n0.672803 0.466045 0.141548 Sr\n0.863134 0.622764 0.423520 In\n0.290715 0.043478 0.927328 In\n0.116275 0.364534 0.073981 In\n0.199319 0.440509 0.577742 In\n0.690352 0.950125 0.077775 In\n0.872558 0.613847 0.923475 In\n0.613745 0.866455 0.574011 In\n0.292605 0.040773 0.427300 In\n",
"nsites": 16,
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"elements": [
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"density": 4.907408018545623,
"density_atomic": 0.02919718814120605,
"volume": 547.9979757851808,
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{
"id": "jvasp-96791",
"created_at": "2022-09-04T14:36:16.345077Z",
"updated_at": "2022-09-04T14:36:16.345106Z",
"structure_string": "H40 C12 N4 Cl4 O4\n1.0\n5.244877 0.000000 0.000000\n-0.000000 7.394971 0.000000\n0.000000 0.000000 14.130869\nH C N Cl O\n40 12 4 4 4\ndirect\n0.794246 0.872777 0.563376 H\n0.273800 0.916712 0.077813 H\n0.773800 0.416712 0.422187 H\n0.726201 0.416712 0.922187 H\n0.032643 0.465764 0.145456 H\n0.226200 0.916712 0.577813 H\n0.967357 0.534236 0.854544 H\n0.967357 0.965764 0.854544 H\n0.939939 0.750000 0.994820 H\n0.205754 0.127223 0.436624 H\n0.560062 0.750000 0.494820 H\n0.216262 0.911085 0.705533 H\n0.060062 0.250000 0.005180 H\n0.783738 0.411085 0.294467 H\n0.447700 0.250000 0.218286 H\n0.705755 0.872777 0.063376 H\n0.947700 0.750000 0.281714 H\n0.283738 0.911085 0.205533 H\n0.294246 0.127223 0.936624 H\n0.794246 0.627223 0.563376 H\n0.205754 0.372777 0.436624 H\n0.032643 0.034236 0.145456 H\n0.294246 0.372777 0.936624 H\n0.726201 0.083288 0.922187 H\n0.052301 0.250000 0.718286 H\n0.226200 0.583288 0.577813 H\n0.467357 0.465764 0.645456 H\n0.532643 0.534236 0.354544 H\n0.773800 0.083288 0.422187 H\n0.783738 0.088915 0.294467 H\n0.439939 0.250000 0.505180 H\n0.552301 0.750000 0.781714 H\n0.216262 0.588915 0.705533 H\n0.716263 0.088915 0.794467 H\n0.705755 0.627223 0.063376 H\n0.467357 0.034236 0.645456 H\n0.273800 0.583288 0.077813 H\n0.283738 0.588915 0.205533 H\n0.716263 0.411085 0.794467 H\n0.532643 0.965764 0.354544 H\n0.160179 0.916663 0.143076 C\n0.322054 0.250000 0.440983 C\n0.839821 0.416663 0.856924 C\n0.160179 0.583337 0.143076 C\n0.660179 0.416663 0.356924 C\n0.177947 0.250000 0.940983 C\n0.822054 0.750000 0.059017 C\n0.839821 0.083337 0.856924 C\n0.660179 0.083337 0.356924 C\n0.677947 0.750000 0.559017 C\n0.339821 0.583337 0.643076 C\n0.339821 0.916663 0.643076 C\n0.501924 0.750000 0.642108 N\n0.998077 0.750000 0.142108 N\n0.001924 0.250000 0.857892 N\n0.498076 0.250000 0.357892 N\n0.856736 0.250000 0.602798 Cl\n0.356736 0.750000 0.897202 Cl\n0.643265 0.250000 0.102798 Cl\n0.143265 0.750000 0.397202 Cl\n0.331689 0.250000 0.277010 O\n0.831689 0.750000 0.222990 O\n0.668312 0.750000 0.722990 O\n0.168311 0.250000 0.777010 O\n",
"nsites": 64,
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],
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"density_atomic": 0.11677216188120904,
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{
"id": "jvasp-55459",
"created_at": "2022-09-04T14:38:16.268982Z",
"updated_at": "2022-09-04T14:38:16.269006Z",
"structure_string": "Nd8 Mn2 Se12 O2\n1.0\n4.791573 -8.299247 0.000000\n4.791573 8.299247 -0.000000\n-0.000000 -0.000000 6.893511\nNd Mn Se O\n8 2 12 2\ndirect\n0.333333 0.666667 0.294615 Nd\n0.666667 0.333333 0.794614 Nd\n0.801797 0.198203 0.342424 Nd\n0.603595 0.801797 0.842424 Nd\n0.198203 0.396405 0.842424 Nd\n0.801797 0.603595 0.342424 Nd\n0.396405 0.198203 0.342424 Nd\n0.198203 0.801797 0.842424 Nd\n0.000000 0.000000 0.494655 Mn\n0.000000 0.000000 -0.005345 Mn\n0.115669 0.884330 0.236395 Se\n0.231340 0.115670 0.736395 Se\n0.884330 0.768659 0.736395 Se\n0.115670 0.231340 0.236395 Se\n0.768659 0.884330 0.236395 Se\n0.884330 0.115669 0.736395 Se\n0.529102 0.058205 0.052097 Se\n0.058205 0.529102 0.552097 Se\n0.470898 0.529102 0.552097 Se\n0.941795 0.470898 0.052097 Se\n0.470898 0.941795 0.552097 Se\n0.529102 0.470898 0.052097 Se\n0.333333 0.666667 0.959822 O\n0.666667 0.333333 0.459822 O\n",
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{
"id": "jvasp-112272",
"created_at": "2022-09-04T14:38:26.231063Z",
"updated_at": "2022-09-04T14:38:26.231091Z",
"structure_string": "Tl2 Sb2 P4 Se12\n1.0\n7.807242 -0.000000 0.000000\n0.000000 6.957693 0.102866\n-0.000000 -0.036020 10.093638\nTl Sb P Se\n2 2 4 12\ndirect\n0.777840 0.190383 0.000778 Tl\n0.277840 0.809616 -0.000778 Tl\n0.512772 0.309113 0.516895 Sb\n0.012772 0.690887 0.483106 Sb\n0.288343 0.302333 0.808417 P\n0.788343 0.697666 0.191583 P\n0.069773 0.194800 0.678482 P\n0.569773 0.805200 0.321518 P\n0.876702 0.432216 0.305605 Se\n0.376702 0.567783 0.694396 Se\n0.195737 0.340202 0.008055 Se\n0.695737 0.659798 0.991946 Se\n0.990610 0.916126 0.227516 Se\n0.972059 0.923747 0.765110 Se\n0.695187 0.851580 0.523556 Se\n0.195187 0.148420 0.476444 Se\n0.872304 0.429732 0.678514 Se\n0.472060 0.076253 0.234890 Se\n0.490610 0.083873 0.772485 Se\n0.372304 0.570268 0.321486 Se\n",
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"formula_full": "Tl2 Sb2 P4 Se12",
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{
"id": "jvasp-96788",
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"updated_at": "2022-09-04T14:36:08.593329Z",
"structure_string": "Co4 H24 C8 O24\n1.0\n6.963825 0.000000 0.000000\n0.000000 8.515800 -1.178080\n0.000000 -0.083744 9.260312\nCo H C O\n4 24 8 24\ndirect\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 -0.000000 Co\n0.959989 0.328921 0.878432 H\n0.540012 0.328921 0.378432 H\n0.040012 0.671079 0.121568 H\n0.737589 0.907390 0.239216 H\n0.237588 0.092610 0.260784 H\n0.262412 0.092611 0.760783 H\n0.762412 0.907390 0.739216 H\n0.105578 0.791051 0.478748 H\n0.605578 0.208949 0.021252 H\n0.894423 0.208949 0.521252 H\n0.880655 0.761022 0.444000 H\n0.459989 0.671079 0.621568 H\n0.380655 0.238979 0.056000 H\n0.119346 0.238979 0.556000 H\n0.619346 0.761022 0.944000 H\n0.905058 0.293313 0.265504 H\n0.405058 0.706688 0.234496 H\n0.094943 0.706688 0.734496 H\n0.594943 0.293313 0.765504 H\n0.843313 0.464676 0.226457 H\n0.343312 0.535324 0.273543 H\n0.394422 0.791052 0.978748 H\n0.156688 0.535325 0.773543 H\n0.656688 0.464676 0.726457 H\n0.396748 0.329005 0.430251 C\n0.704241 0.023318 0.785488 C\n0.204241 0.976682 0.714512 C\n0.295760 0.976682 0.214512 C\n0.896748 0.670995 0.069749 C\n0.103253 0.329005 0.930251 C\n0.603253 0.670996 0.569749 C\n0.795760 0.023318 0.285488 C\n0.717228 0.559537 0.586750 O\n0.217228 0.440463 0.913250 O\n0.282773 0.440463 0.413250 O\n0.782773 0.559537 0.086750 O\n0.354972 0.217296 0.501350 O\n0.854972 0.782704 -0.001350 O\n0.645029 0.782704 0.498650 O\n0.145029 0.217296 0.001350 O\n0.744126 0.081904 0.413722 O\n0.244125 0.918096 0.086278 O\n0.255875 0.918096 0.586278 O\n0.755876 0.081904 0.913722 O\n0.408439 0.907494 0.291819 O\n0.618487 0.405061 0.807308 O\n0.591561 0.092507 0.708181 O\n0.012847 0.719299 0.419984 O\n0.512847 0.280701 0.080015 O\n0.987154 0.280701 0.580015 O\n0.487154 0.719300 0.919984 O\n0.881514 0.405060 0.307308 O\n0.381513 0.594940 0.192692 O\n0.118487 0.594940 0.692692 O\n0.908440 0.092506 0.208181 O\n0.091561 0.907494 0.791819 O\n",
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},
{
"id": "jvasp-24905",
"created_at": "2022-09-04T14:37:48.480519Z",
"updated_at": "2022-09-04T14:37:48.480537Z",
"structure_string": "K4 Cd2 Au8 S8\n1.0\n6.566153 0.000000 2.530109\n2.261374 8.597493 3.916581\n0.027356 -0.039223 9.714320\nK Cd Au S\n4 2 8 8\ndirect\n0.161712 0.152792 0.847208 K\n0.661712 0.347208 0.652792 K\n0.338288 0.652792 0.347208 K\n0.838287 0.847208 0.152792 K\n0.250000 0.750000 0.750000 Cd\n0.750000 0.250000 0.250000 Cd\n-0.000000 0.500000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.000000 0.000000 0.500000 Au\n0.132674 0.367326 0.367326 Au\n0.500000 0.500000 0.000000 Au\n0.632674 0.867326 0.867326 Au\n0.367326 0.132674 0.132674 Au\n0.867325 0.632674 0.632674 Au\n0.844302 0.485486 0.259921 S\n0.089710 0.014514 0.240079 S\n0.589710 0.740079 0.514514 S\n0.344303 0.759921 0.985486 S\n0.910290 0.985486 0.759921 S\n0.410290 0.259921 0.485486 S\n0.155697 0.514514 0.740079 S\n0.655697 0.240079 0.014514 S\n",
"nsites": 22,
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{
"id": "jvasp-119161",
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{
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