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{
"id": "jvasp-28520",
"created_at": "2022-09-04T14:36:49.983376Z",
"updated_at": "2022-09-04T14:36:49.983400Z",
"structure_string": "Mo1 W2 Se2 S4\n1.0\n3.235852 0.000001 0.000000\n-1.617925 2.799706 0.120304\n0.000003 1.061023 19.196226\nMo W Se S\n1 2 2 4\ndirect\n0.444721 0.889440 0.013255 Mo\n0.223297 0.446596 0.676824 W\n0.665289 0.330579 0.350884 W\n0.808037 0.616073 -0.075897 Se\n0.748057 0.496112 0.102424 Se\n0.304524 0.609044 0.432447 S\n0.584069 0.168140 0.595249 S\n0.529212 0.058424 0.758367 S\n0.359396 0.718791 0.269288 S\n",
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{
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"structure_string": "H18 C22 S2 N2\n1.0\n3.734629 0.149304 -0.497061\n0.137787 8.433329 -0.570250\n0.093218 -0.009088 13.053073\nH C S N\n18 22 2 2\ndirect\n0.001651 0.950593 0.039938 H\n0.047153 0.959929 0.365080 H\n0.547165 0.959932 0.865075 H\n0.644573 0.709233 0.434345 H\n0.260659 0.666108 0.780640 H\n0.760646 0.666105 0.280638 H\n0.392163 0.423089 0.673855 H\n0.892155 0.423087 0.173852 H\n0.369560 0.078849 0.686810 H\n0.144611 0.709235 0.934350 H\n0.284304 0.513719 0.335099 H\n0.784324 0.513724 0.835100 H\n0.420847 0.251669 0.227488 H\n0.920862 0.251674 0.727487 H\n0.956580 0.998689 0.696116 H\n0.456587 0.998688 0.196115 H\n0.501620 0.950593 0.539932 H\n0.869570 0.078848 0.186815 H\n0.425203 0.538434 0.644595 C\n0.871046 0.826484 0.168234 C\n0.371036 0.826486 0.668232 C\n0.023052 0.546766 0.044870 C\n0.055088 0.698460 0.009556 C\n0.977861 0.834592 0.069628 C\n0.477838 0.834591 0.569624 C\n0.555061 0.698459 0.509553 C\n0.925204 0.538432 0.144594 C\n0.523037 0.546765 0.544869 C\n0.350042 0.676476 0.705266 C\n0.434052 0.411429 0.368011 C\n0.246454 0.981229 0.719612 C\n0.746460 0.981227 0.219614 C\n0.693091 0.153456 0.368735 C\n0.193104 0.153459 0.868734 C\n0.562193 0.410651 0.471119 C\n0.062209 0.410653 0.971119 C\n0.934069 0.411433 0.868011 C\n0.504573 0.268148 0.309875 C\n0.004588 0.268152 0.809874 C\n0.850041 0.676473 0.205266 C\n0.277112 0.225388 -0.001969 S\n0.777099 0.225387 0.498031 S\n0.297937 -0.000682 0.833329 N\n0.797929 -0.000685 0.333332 N\n",
"nsites": 44,
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],
"chemical_system": "C-H-N-S",
"density": 1.5123973025588566,
"density_atomic": 0.10700214010147503,
"volume": 411.20672874647914,
"volume_molar": 5.628056368114628,
"formula_full": "H18 C22 S2 N2",
"formula_reduced": "H9C11SN",
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{
"id": "jvasp-101507",
"created_at": "2022-09-04T14:36:57.577538Z",
"updated_at": "2022-09-04T14:36:57.577559Z",
"structure_string": "Rb2 Hg1 As1 Cl6\n1.0\n6.486464 -0.000000 3.744962\n2.162155 6.115497 3.744962\n-0.000000 -0.000000 7.489924\nRb Hg As Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 As\n0.763054 0.236945 0.236945 Cl\n0.236945 0.236945 0.763054 Cl\n0.236944 0.763055 0.763054 Cl\n0.236944 0.763055 0.236945 Cl\n0.763054 0.236945 0.763054 Cl\n0.763054 0.763055 0.236945 Cl\n",
"nsites": 10,
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"elements": [
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"As",
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],
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"density": 3.6840557028170844,
"density_atomic": 0.03365757478961599,
"volume": 297.1099392189479,
"volume_molar": 17.892378751715487,
"formula_full": "Rb2 Hg1 As1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-103148",
"created_at": "2022-09-04T14:36:42.321579Z",
"updated_at": "2022-09-04T14:36:42.321607Z",
"structure_string": "Ti1 Zn1 Bi2 O6\n1.0\n3.781731 0.000000 0.000000\n-0.000000 3.781731 0.000000\n0.000000 0.000000 9.700602\nTi Zn Bi O\n1 1 2 6\ndirect\n0.500000 0.500000 0.787570 Ti\n0.500000 0.500000 0.263740 Zn\n0.000000 0.000000 0.473286 Bi\n0.000000 0.000000 0.003472 Bi\n0.500000 0.500000 0.610168 O\n0.000000 0.500000 0.347858 O\n0.500000 0.000000 0.847754 O\n0.500000 0.000000 0.347858 O\n0.500000 0.500000 0.061238 O\n0.000000 0.500000 0.847754 O\n",
"nsites": 10,
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"volume_molar": 8.354699928223363,
"formula_full": "Ti1 Zn1 Bi2 O6",
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"spacegroup": 99
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{
"id": "jvasp-101886",
"created_at": "2022-09-04T14:36:50.583641Z",
"updated_at": "2022-09-04T14:36:50.583671Z",
"structure_string": "Sn1 H20 C11 O6\n1.0\n4.864703 -0.049261 0.432993\n0.059459 6.558795 2.452150\n0.022234 -0.252173 9.778181\nSn H C O\n1 20 11 6\ndirect\n0.970591 0.631015 0.998281 Sn\n0.493758 0.861650 0.406558 H\n0.643341 0.410222 0.183931 H\n0.193224 0.815534 0.527990 H\n0.934358 0.005504 0.292135 H\n0.038877 0.753055 0.319123 H\n0.431207 0.097040 0.144930 H\n0.150005 0.037600 0.062915 H\n0.725578 0.167412 0.436407 H\n0.467393 0.500761 0.402812 H\n0.296581 0.848061 0.809107 H\n0.098698 0.163389 0.483901 H\n0.544843 0.067577 0.609251 H\n0.931516 0.487104 0.479285 H\n0.713096 0.622778 0.568553 H\n0.323770 0.401657 0.582687 H\n0.463447 0.187357 0.822037 H\n0.728664 0.188275 0.933498 H\n0.021098 0.407153 0.735600 H\n0.930417 0.189239 0.698504 H\n0.293171 0.242135 0.316175 H\n0.630140 0.280420 0.835692 C\n0.849684 0.333865 0.707127 C\n0.756679 0.469848 0.562134 C\n0.507696 0.394513 0.510744 C\n0.292226 0.133369 0.427594 C\n0.115697 0.906581 0.299213 C\n0.286782 0.976484 0.151034 C\n0.282779 0.917258 0.422229 C\n0.443547 0.806281 0.118223 C\n0.500658 0.456072 0.873694 C\n0.532595 0.180970 0.500230 C\n0.704057 0.825307 0.086066 O\n0.112200 0.880192 0.844746 O\n0.828944 0.379750 0.148845 O\n0.640311 0.613117 0.864143 O\n0.243656 0.439704 0.915779 O\n0.316745 0.645349 0.123979 O\n",
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],
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"formula_full": "Sn1 H20 C11 O6",
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{
"id": "jvasp-2982",
"created_at": "2022-09-04T14:36:57.558386Z",
"updated_at": "2022-09-04T14:36:57.558396Z",
"structure_string": "Nd2 Zn2 P2 O2\n1.0\n3.935179 0.003891 9.916429\n1.898854 3.446737 9.916429\n0.006580 0.003891 10.668698\nNd Zn P O\n2 2 2 2\ndirect\n0.618743 0.618743 0.618744 Nd\n0.381256 0.381257 0.381257 Nd\n0.196458 0.196458 0.196459 Zn\n0.803541 0.803542 0.803542 Zn\n0.113947 0.113947 0.113947 P\n0.886052 0.886053 0.886054 P\n0.694916 0.694917 0.694917 O\n0.305083 0.305083 0.305084 O\n",
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{
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"created_at": "2022-09-04T14:36:57.557926Z",
"updated_at": "2022-09-04T14:36:57.557958Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.587550 0.104707 0.637874\n0.682357 4.734295 0.625042\n0.044921 0.181196 7.451775\nCd H C O\n1 4 4 4\ndirect\n0.828083 0.449627 0.306017 Cd\n0.383756 0.019902 0.824309 H\n-0.006423 0.928601 0.763761 H\n0.734644 0.509321 0.707323 H\n0.273418 0.435295 0.773972 H\n0.441896 -0.001309 0.540570 C\n0.303030 0.883975 0.737150 C\n0.463966 0.573631 0.794054 C\n0.526321 0.507957 0.992401 C\n0.299568 0.261379 0.487422 O\n0.712468 0.863278 0.440721 O\n0.325139 0.659476 0.115001 O\n0.790045 0.306029 0.031834 O\n",
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{
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"updated_at": "2022-09-04T14:36:57.552227Z",
"structure_string": "Na2 Ag1 Ru1 F6\n1.0\n5.278862 -0.000000 3.047752\n1.759621 4.976959 3.047752\n-0.000000 -0.000000 6.095505\nNa Ag Ru F\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.499999 Ag\n0.000000 0.000000 0.000000 Ru\n0.767283 0.232716 0.232716 F\n0.232716 0.232716 0.767283 F\n0.232716 0.767284 0.767283 F\n0.232716 0.767284 0.232716 F\n0.767283 0.232716 0.767283 F\n0.767283 0.767284 0.232716 F\n",
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{
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"created_at": "2022-09-04T14:36:50.539005Z",
"updated_at": "2022-09-04T14:36:50.539024Z",
"structure_string": "Rb2 Dy1 Cu1 Cl6\n1.0\n6.292473 -0.000000 3.632961\n2.097491 5.932601 3.632961\n-0.000000 -0.000000 7.265922\nRb Dy Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Cu\n0.745245 0.254755 0.254755 Cl\n0.254755 0.254755 0.745245 Cl\n0.254755 0.745245 0.745245 Cl\n0.254755 0.745245 0.254755 Cl\n0.745245 0.254755 0.745245 Cl\n0.745244 0.745245 0.254755 Cl\n",
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{
"id": "jvasp-102427",
"created_at": "2022-09-04T14:36:50.555452Z",
"updated_at": "2022-09-04T14:36:50.555473Z",
"structure_string": "Rb2 Li1 Ta1 F6\n1.0\n5.139528 -0.000000 2.967308\n1.713176 4.845594 2.967308\n-0.000000 -0.000000 5.934616\nRb Li Ta F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750001 0.749999 0.750001 Rb\n0.500001 0.500000 0.500001 Li\n0.000000 0.000000 0.000000 Ta\n0.250379 0.250378 0.749622 F\n0.250379 0.749621 0.749622 F\n0.749623 0.749621 0.250379 F\n0.250379 0.749621 0.250379 F\n0.749622 0.250378 0.749622 F\n0.749622 0.250378 0.250379 F\n",
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"volume": 147.79606878385673,
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{
"id": "jvasp-102888",
"created_at": "2022-09-04T14:36:50.512528Z",
"updated_at": "2022-09-04T14:36:50.512544Z",
"structure_string": "Rb2 Al1 Au1 Cl6\n1.0\n6.191772 0.000000 3.574821\n2.063924 5.837659 3.574821\n-0.000000 0.000000 7.149643\nRb Al Au Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.499999 0.500000 0.500000 Au\n0.767697 0.232303 0.232302 Cl\n0.232302 0.232303 0.767697 Cl\n0.232302 0.767698 0.767697 Cl\n0.232302 0.767698 0.232302 Cl\n0.767697 0.232303 0.767697 Cl\n0.767697 0.767698 0.232302 Cl\n",
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],
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"density_atomic": 0.03869563381570171,
"volume": 258.4270888965838,
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{
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"created_at": "2022-09-04T14:36:42.328023Z",
"updated_at": "2022-09-04T14:36:42.328047Z",
"structure_string": "Sm1 Zn1 Cu1 P2\n1.0\n4.021628 -0.000000 0.000000\n-2.010814 3.482832 0.000000\n-0.000000 -0.000000 6.635685\nSm Zn Cu P\n1 1 1 2\ndirect\n0.666667 0.333333 0.014975 Sm\n0.333334 0.666666 0.627144 Zn\n0.000000 0.000000 0.354818 Cu\n0.000000 0.000000 0.741773 P\n0.333334 0.666666 0.261288 P\n",
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}
]
}