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{
"id": "jvasp-23035",
"created_at": "2022-09-04T14:38:28.430238Z",
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"structure_string": "Sm6 Ti6 Se4 O16\n1.0\n0.000000 9.793319 -0.030480\n3.910596 0.000000 0.000000\n0.000000 -4.828267 -12.520006\nSm Ti Se O\n6 6 4 16\ndirect\n0.415504 0.250000 0.085042 Sm\n0.584496 0.750001 0.914958 Sm\n0.408111 0.750001 0.587693 Sm\n0.591889 0.250000 0.412307 Sm\n0.949528 0.250000 0.839486 Sm\n0.050472 0.750001 0.160515 Sm\n0.188351 0.250000 0.398153 Ti\n0.683187 0.750001 0.230187 Ti\n0.044780 0.250000 0.590927 Ti\n0.955220 0.750001 0.409073 Ti\n0.811649 0.750001 0.601847 Ti\n0.316813 0.250000 0.769814 Ti\n0.836011 0.250000 0.018218 Se\n0.163989 0.750001 0.981782 Se\n0.608711 0.250000 0.745281 Se\n0.391289 0.750001 0.254719 Se\n0.878216 0.750001 0.745893 O\n0.121784 0.250000 0.254107 O\n-0.002667 0.250000 0.425789 O\n0.641913 0.250000 0.237329 O\n0.557119 0.750001 0.083076 O\n0.442881 0.250000 0.916925 O\n0.879514 0.750001 0.250901 O\n0.120486 0.250000 0.749099 O\n0.249636 0.250000 0.607241 O\n0.823447 0.250000 0.572004 O\n0.176552 0.750001 0.427997 O\n0.609645 0.750001 0.529693 O\n0.390355 0.250000 0.470307 O\n0.358087 0.750001 0.762672 O\n0.750364 0.750001 0.392759 O\n0.002667 0.750001 0.574211 O\n",
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{
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"structure_string": "In2 Cu2 P4 Se12\n1.0\n3.224693 -5.585333 -0.000000\n3.224693 5.585333 0.000000\n-0.000000 0.000000 13.329358\nIn Cu P Se\n2 2 4 12\ndirect\n0.000000 0.000000 0.250000 In\n0.000000 0.000000 0.750000 In\n0.666666 0.333333 0.250000 Cu\n0.333333 0.666666 0.750000 Cu\n0.666666 0.333333 0.664457 P\n0.666666 0.333333 0.835543 P\n0.333333 0.666666 0.335543 P\n0.333333 0.666666 0.164457 P\n0.348071 0.006898 0.120559 Se\n0.993101 0.341172 0.120559 Se\n0.993101 0.651928 0.379441 Se\n0.651929 0.658827 0.620559 Se\n0.006898 0.348071 0.620559 Se\n0.658827 0.006898 0.379441 Se\n0.651928 0.993101 0.879442 Se\n0.341172 0.348070 0.879442 Se\n0.658827 0.651929 0.120559 Se\n0.006898 0.658827 0.879442 Se\n0.341172 0.993101 0.620559 Se\n0.348070 0.341172 0.379441 Se\n",
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"formula_full": "In2 Cu2 P4 Se12",
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},
{
"id": "jvasp-13928",
"created_at": "2022-09-04T14:37:50.595257Z",
"updated_at": "2022-09-04T14:37:50.595284Z",
"structure_string": "Pd2 Se4 Cl12\n1.0\n6.995268 -0.005695 -1.119019\n-0.600031 7.381872 -3.788509\n-0.027647 0.066875 9.268208\nPd Se Cl\n2 4 12\ndirect\n0.250000 0.174135 0.000000 Pd\n0.750000 0.825865 -0.000000 Pd\n0.447492 0.070036 0.787885 Se\n0.052508 0.282151 0.212115 Se\n0.552508 0.929964 0.212115 Se\n0.947492 0.717849 0.787885 Se\n0.245500 0.370956 0.448637 Cl\n0.254500 0.922319 0.551363 Cl\n0.053897 0.911601 0.164575 Cl\n0.985276 0.451056 0.784967 Cl\n0.553898 0.252974 0.164575 Cl\n0.745500 0.077681 0.448637 Cl\n0.754500 0.629044 0.551363 Cl\n0.485276 0.333911 0.784967 Cl\n0.014724 0.548944 0.215033 Cl\n0.514724 0.666089 0.215033 Cl\n0.946102 0.088399 0.835425 Cl\n0.446102 0.747026 0.835425 Cl\n",
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{
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"created_at": "2022-09-04T14:37:32.847301Z",
"updated_at": "2022-09-04T14:37:32.847320Z",
"structure_string": "Cd8 Sb8\n1.0\n6.618534 -0.000000 0.000000\n0.000000 8.371657 0.000000\n0.000000 0.000000 8.666078\nCd Sb\n8 8\ndirect\n0.450024 0.122808 0.866656 Cd\n0.950024 0.377192 0.133344 Cd\n0.549975 0.622808 0.633344 Cd\n0.049976 0.877192 0.366656 Cd\n0.549975 0.877192 0.133344 Cd\n0.049976 0.622808 0.866656 Cd\n0.450024 0.377192 0.366656 Cd\n0.950024 0.122808 0.633344 Cd\n0.139408 0.074156 0.104181 Sb\n0.639408 0.425844 0.895820 Sb\n0.860592 0.574156 0.395820 Sb\n0.360592 0.925844 0.604181 Sb\n0.860592 0.925844 0.895820 Sb\n0.360592 0.574156 0.104181 Sb\n0.139408 0.425844 0.604181 Sb\n0.639408 0.074156 0.395820 Sb\n",
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{
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"created_at": "2022-09-04T14:36:16.262879Z",
"updated_at": "2022-09-04T14:36:16.262905Z",
"structure_string": "Na4 Ni2 H16 S4 O24\n1.0\n5.388453 0.000000 -0.915951\n0.000000 8.097132 0.000000\n-0.005379 0.000000 11.006291\nNa Ni H S O\n4 2 16 4 24\ndirect\n0.878946 0.924315 0.636495 Na\n0.121053 0.424315 0.863505 Na\n0.121053 0.075685 0.363505 Na\n0.878946 0.575685 0.136495 Na\n0.000000 0.000000 0.000000 Ni\n-0.000000 0.500000 0.500000 Ni\n0.769327 0.556741 0.679981 H\n0.769327 0.943259 0.179981 H\n0.230672 0.443259 0.320019 H\n0.215363 0.859425 0.842286 H\n0.784636 0.359425 0.657714 H\n0.784636 0.140575 0.157714 H\n0.674158 0.192487 0.862459 H\n0.325842 0.692487 0.637541 H\n0.230672 0.056741 0.820019 H\n0.674158 0.307513 0.362459 H\n0.325842 0.807513 0.137541 H\n0.235766 0.778096 0.510806 H\n0.764233 0.278096 0.989194 H\n0.215363 0.640575 0.342286 H\n0.764233 0.221904 0.489194 H\n0.235766 0.721904 0.010806 H\n0.619186 0.714383 0.863606 S\n0.380813 0.214384 0.636394 S\n0.380813 0.285616 0.136394 S\n0.619186 0.785616 0.363606 S\n0.353865 0.672469 0.870256 O\n0.637944 0.730368 0.729583 O\n0.362055 0.230368 0.770417 O\n0.362055 0.269632 0.270417 O\n0.637944 0.769632 0.229583 O\n0.785709 0.583684 0.920634 O\n0.214290 0.083684 0.579366 O\n0.214290 0.416316 0.079366 O\n0.785710 0.916316 0.420634 O\n0.673435 0.874983 0.927780 O\n0.326564 0.374983 0.572220 O\n0.173224 0.785324 0.076728 O\n0.826776 0.285324 0.423272 O\n0.826776 0.214676 0.923272 O\n0.173224 0.714676 0.576728 O\n0.117465 0.535625 0.334927 O\n0.882534 0.035625 0.165073 O\n0.882534 0.464375 0.665073 O\n0.117465 0.964375 0.834927 O\n0.353865 0.827530 0.370256 O\n0.326564 0.125017 0.072220 O\n0.646134 0.172469 0.629744 O\n0.673435 0.625017 0.427780 O\n0.646134 0.327531 0.129744 O\n",
"nsites": 50,
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{
"id": "jvasp-5605",
"created_at": "2022-09-04T14:38:37.867035Z",
"updated_at": "2022-09-04T14:38:37.867066Z",
"structure_string": "Sr8 Nb4 O18\n1.0\n5.935592 0.000540 -0.000323\n2.967226 5.140568 -0.000176\n0.000920 0.000036 15.738575\nSr Nb O\n8 4 18\ndirect\n0.000000 0.000000 0.000000 Sr\n0.333319 0.333346 0.138644 Sr\n0.666681 0.666656 0.861356 Sr\n0.999971 0.000026 0.249984 Sr\n0.333324 0.333340 0.361314 Sr\n0.666675 0.666661 0.638686 Sr\n-0.000000 0.000000 0.500000 Sr\n0.000029 0.999975 0.750016 Sr\n0.333343 0.333330 0.653573 Nb\n0.666657 0.666671 0.346427 Nb\n0.666657 0.666674 0.153559 Nb\n0.333342 0.333327 0.846441 Nb\n0.651812 0.270019 0.897988 O\n0.348187 0.729983 0.102013 O\n0.078172 0.651816 0.897978 O\n0.921828 0.348186 0.102022 O\n0.444248 0.964437 0.249990 O\n0.555752 0.035565 0.750011 O\n0.964413 0.591323 0.249987 O\n0.035586 0.408679 0.750013 O\n0.348192 0.729968 0.397974 O\n0.408720 0.555717 0.750012 O\n0.078161 0.651834 0.602048 O\n0.921838 0.348167 0.397952 O\n0.651807 0.270033 0.602026 O\n0.729975 0.921856 0.102024 O\n0.270021 0.078152 0.602040 O\n0.729978 0.921849 0.397960 O\n0.591280 0.444285 0.249988 O\n0.270025 0.078146 0.897976 O\n",
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{
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"created_at": "2022-09-04T14:37:37.993946Z",
"updated_at": "2022-09-04T14:37:37.993974Z",
"structure_string": "Na4 Ca6 Si6 O20\n1.0\n5.172452 0.000000 -0.000000\n-2.586226 8.161291 -0.410955\n-0.000000 0.004919 11.375659\nNa Ca Si O\n4 6 6 20\ndirect\n0.723688 0.913585 0.034344 Na\n0.189896 0.913585 0.534344 Na\n0.810103 0.086415 0.465656 Na\n0.276311 0.086415 0.965656 Na\n0.085203 0.696480 0.792011 Ca\n0.611277 0.696480 0.292011 Ca\n-0.000000 0.500000 0.500000 Ca\n0.388722 0.303520 0.707989 Ca\n0.914796 0.303520 0.207989 Ca\n0.499999 0.500000 0.000000 Ca\n0.463039 0.302909 0.397195 Si\n0.839869 0.302909 0.897195 Si\n0.536960 0.697091 0.602805 Si\n0.160130 0.697091 0.102805 Si\n0.795182 0.000000 0.750000 Si\n0.204818 0.000000 0.250000 Si\n0.080130 0.087382 0.150379 O\n0.236513 0.544510 0.162303 O\n0.763486 0.455490 0.837697 O\n0.348424 0.864681 0.185351 O\n0.153743 0.310669 0.391313 O\n0.843074 0.689331 0.108688 O\n0.307996 0.544510 0.662303 O\n0.992747 0.912618 0.349622 O\n0.846255 0.689331 0.608688 O\n0.581171 0.282237 0.527351 O\n0.701066 0.282237 0.027351 O\n0.516257 0.864682 0.685351 O\n0.418828 0.717763 0.472649 O\n0.483742 0.135318 0.314650 O\n0.007252 0.087382 0.650379 O\n0.919869 0.912618 0.849622 O\n0.651575 0.135319 0.814650 O\n0.156925 0.310669 0.891313 O\n0.298933 0.717763 0.972649 O\n0.692003 0.455490 0.337697 O\n",
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{
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"structure_string": "Pr8 Se8 O4\n1.0\n7.393052 0.000000 0.000000\n0.000000 7.284763 -1.304019\n0.000000 0.023162 8.914921\nPr Se O\n8 8 4\ndirect\n0.647456 0.825573 0.575192 Pr\n0.352544 0.174426 0.424807 Pr\n0.852544 0.325573 0.575192 Pr\n0.553255 0.753004 0.141583 Pr\n0.053255 0.746996 0.858417 Pr\n0.446745 0.246996 0.858417 Pr\n0.946745 0.253004 0.141583 Pr\n0.147456 0.674426 0.424807 Pr\n0.871190 0.930876 0.319386 Se\n0.221733 0.528810 0.078172 Se\n0.721733 0.971189 0.921828 Se\n0.128809 0.069123 0.680614 Se\n0.628809 0.430877 0.319386 Se\n0.371190 0.569123 0.680614 Se\n0.278267 0.028810 0.078172 Se\n0.778266 0.471189 0.921828 Se\n0.414756 0.850250 0.385737 O\n0.085244 0.350250 0.385737 O\n0.585244 0.149749 0.614263 O\n0.914755 0.649749 0.614263 O\n",
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{
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{
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"formula_full": "Dy8 B12 O30",
"formula_reduced": "Dy4(B2O5)3",
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{
"id": "jvasp-56443",
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"updated_at": "2022-09-04T14:37:28.151963Z",
"structure_string": "Tb10 Bi2 Au4\n1.0\n6.619956 -0.000000 -3.385219\n-1.731085 6.389614 -3.385219\n0.955888 1.249318 10.034711\nTb Bi Au\n10 2 4\ndirect\n0.826370 0.003076 0.329446 Tb\n0.503076 0.326369 0.329446 Tb\n0.673631 0.173631 0.670555 Tb\n0.996924 0.496924 0.670554 Tb\n0.326369 0.826369 0.329445 Tb\n0.496924 0.673630 0.670554 Tb\n0.000000 0.000000 0.000000 Tb\n0.173630 0.996924 0.670554 Tb\n0.003076 0.503076 0.329445 Tb\n0.500000 0.500000 -0.000000 Tb\n0.250000 0.250000 0.500000 Bi\n0.750000 0.750000 0.500000 Bi\n0.372607 0.127393 -0.000000 Au\n0.872608 0.372607 -0.000000 Au\n0.127392 0.627392 -0.000000 Au\n0.627392 0.872607 -0.000000 Au\n",
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"chemical_system": "Au-Bi-Tb",
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"volume": 480.45231226068114,
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"formula_full": "Tb10 Bi2 Au4",
"formula_reduced": "Tb5BiAu2",
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"spacegroup": 140
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{
"id": "jvasp-5611",
"created_at": "2022-09-04T14:37:39.785551Z",
"updated_at": "2022-09-04T14:37:39.785574Z",
"structure_string": "Sr2 Th2 Br12\n1.0\n4.407422 0.000000 0.000000\n0.000000 9.247773 0.000000\n0.000000 0.000000 11.788183\nSr Th Br\n2 2 12\ndirect\n0.500000 0.750000 0.738125 Sr\n0.500000 0.250000 0.261875 Sr\n0.000000 0.750000 0.265885 Th\n0.000000 0.250000 0.734114 Th\n0.500000 0.567022 0.363913 Br\n0.500000 0.432978 0.636087 Br\n0.500000 0.067022 0.636087 Br\n0.500000 0.932978 0.363913 Br\n0.500000 0.750000 0.091317 Br\n0.500000 0.250000 0.908683 Br\n0.000000 0.750000 0.547992 Br\n0.000000 0.250000 0.452007 Br\n0.000000 0.549050 0.848381 Br\n0.000000 0.450950 0.151619 Br\n0.000000 0.049050 0.151619 Br\n0.000000 0.950950 0.848381 Br\n",
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]
}