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{
"id": "jvasp-52409",
"created_at": "2022-09-04T14:37:03.240383Z",
"updated_at": "2022-09-04T14:37:03.240399Z",
"structure_string": "Zn4 P2 H2 O10\n1.0\n5.553683 0.029463 0.041485\n0.294231 5.733682 0.009684\n1.445450 1.324817 6.241800\nZn P H O\n4 2 2 10\ndirect\n0.385315 0.248683 0.508577 Zn\n0.614685 0.751317 0.491421 Zn\n0.026099 0.737373 0.811892 Zn\n0.973901 0.262627 0.188107 Zn\n0.832397 0.249955 0.726518 P\n0.167603 0.750045 0.273480 P\n0.434678 0.905993 0.825347 H\n0.565322 0.094007 0.174652 H\n0.027849 0.248097 0.513298 O\n0.972151 0.751903 0.486701 O\n0.405543 0.619715 0.329196 O\n0.594457 0.380285 0.670802 O\n0.771083 0.992762 0.851996 O\n0.939655 0.387698 0.865980 O\n0.228917 0.007238 0.148003 O\n0.360311 0.889121 0.705893 O\n0.060345 0.612302 0.134019 O\n0.639689 0.110879 0.294105 O\n",
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{
"id": "jvasp-107623",
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"structure_string": "Rb2 Y1 Cu1 Cl6\n1.0\n6.291040 -0.000000 3.632134\n2.097013 5.931249 3.632134\n-0.000000 -0.000000 7.264267\nRb Y Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Cu\n0.754707 0.245293 0.245292 Cl\n0.245292 0.245293 0.754708 Cl\n0.245292 0.754708 0.754707 Cl\n0.245292 0.754708 0.245292 Cl\n0.754707 0.245293 0.754707 Cl\n0.754707 0.754708 0.245292 Cl\n",
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"formula_full": "Rb2 Y1 Cu1 Cl6",
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{
"id": "jvasp-102365",
"created_at": "2022-09-04T14:36:59.545411Z",
"updated_at": "2022-09-04T14:36:59.545442Z",
"structure_string": "K2 Na1 Au1 Br6\n1.0\n6.658800 -0.000000 3.844460\n2.219600 6.277977 3.844460\n-0.000000 -0.000000 7.688920\nK Na Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Au\n0.756801 0.243199 0.243199 Br\n0.243199 0.243199 0.756801 Br\n0.243199 0.756801 0.756801 Br\n0.243199 0.756801 0.243199 Br\n0.756801 0.243199 0.756801 Br\n0.756801 0.756801 0.243199 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.01708883231675,
"density_atomic": 0.031111357874768118,
"volume": 321.4260219773366,
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"formula_full": "K2 Na1 Au1 Br6",
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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",
"nsites": 10,
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{
"id": "jvasp-101969",
"created_at": "2022-09-04T14:37:03.211668Z",
"updated_at": "2022-09-04T14:37:03.211696Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n3.884237 0.060889 0.996410\n0.969921 4.201700 0.264656\n-0.139488 0.102302 17.366804\nCd H C O\n1 20 12 4\ndirect\n0.469476 0.970536 0.858316 Cd\n0.188781 0.709663 0.515973 H\n0.240256 0.182165 0.589964 H\n0.413082 0.798928 0.016820 H\n0.058032 0.362450 0.146819 H\n0.607237 0.387594 0.189443 H\n0.143707 0.281989 0.294651 H\n0.683728 0.334240 0.330318 H\n0.203993 0.225953 0.441197 H\n0.741443 0.289766 0.473975 H\n0.535586 0.406659 0.055069 H\n0.774387 0.259475 0.618932 H\n0.894891 0.915802 0.087380 H\n0.452078 0.943496 0.136231 H\n0.039721 0.825688 0.229088 H\n0.581588 0.875860 0.265910 H\n0.125400 0.761158 0.371461 H\n0.663665 0.823874 0.404974 H\n0.238514 0.656623 0.663910 H\n0.768580 0.768704 0.686374 H\n0.724753 0.784903 0.546272 H\n0.941295 0.549130 0.966933 C\n0.625012 0.625619 0.036766 C\n0.698453 0.772689 0.108175 C\n0.805144 0.531679 0.171686 C\n0.830239 0.693616 0.245223 C\n0.894723 0.464961 0.314073 C\n-0.002448 0.375498 0.603608 C\n0.957797 0.414481 0.458220 C\n0.967234 0.591072 0.530940 C\n-0.001151 0.564376 0.675646 C\n-0.008365 0.357326 0.749524 C\n0.909760 0.635662 0.387214 C\n0.172477 0.290435 0.967084 O\n0.721350 0.423975 0.808547 O\n0.250867 0.116633 0.748837 O\n0.963704 0.760895 0.910555 O\n",
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],
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"volume": 282.9829618002716,
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"formula_full": "Cd1 H20 C12 O4",
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{
"id": "jvasp-50122",
"created_at": "2022-09-04T14:36:43.080222Z",
"updated_at": "2022-09-04T14:36:43.080244Z",
"structure_string": "Li1 Ta2 Cu1 O6\n1.0\n5.206988 0.000341 -0.000045\n2.603287 4.509317 -0.000041\n2.603557 1.503468 4.685312\nLi Ta Cu O\n1 2 1 6\ndirect\n0.213241 0.213292 0.360181 Li\n0.995109 0.995172 0.014586 Ta\n0.500612 0.500636 0.498106 Ta\n0.751404 0.751527 0.745459 Cu\n0.367054 0.767642 0.725703 O\n0.767505 0.139544 0.725776 O\n0.139472 0.367198 0.725753 O\n0.882775 0.625668 0.234295 O\n0.257229 0.882837 0.234268 O\n0.625603 0.257286 0.234278 O\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.09090293437827146,
"volume": 110.00744990681292,
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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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{
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"created_at": "2022-09-04T14:36:42.934432Z",
"updated_at": "2022-09-04T14:36:42.934468Z",
"structure_string": "Zn1 Cu2 Ge1 S4\n1.0\n4.859781 -0.000000 -2.201939\n-0.997687 4.756269 -2.201939\n0.044466 0.054762 6.561988\nZn Cu Ge S\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 -0.000000 Ge\n0.870639 0.870640 0.254843 S\n0.615797 0.129360 0.745157 S\n0.384204 0.384203 0.254843 S\n0.129360 0.615797 0.745157 S\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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"structure_string": "Zn4 Hg4 O2 F12\n1.0\n6.465389 0.000000 3.732794\n2.155129 6.095627 3.732794\n0.000000 0.000000 7.465589\nZn Hg O F\n4 4 2 12\ndirect\n0.000000 0.000000 0.000000 Zn\n-0.000000 -0.000000 0.500000 Zn\n0.500000 -0.000000 -0.000000 Zn\n-0.000000 0.500000 -0.000000 Zn\n0.500000 0.500000 0.499999 Hg\n-0.000000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.500000 Hg\n0.500000 0.500000 -0.000001 Hg\n0.625000 0.625000 0.624999 O\n0.375000 0.375000 0.375000 O\n0.674518 0.674518 0.075481 F\n0.325482 0.924518 0.325481 F\n0.674518 0.075482 0.075482 F\n0.674518 0.075482 0.674518 F\n0.075482 0.674518 0.075481 F\n0.325482 0.325482 0.924518 F\n0.924518 0.924518 0.325481 F\n0.924518 0.325482 0.924517 F\n0.075482 0.674518 0.674518 F\n0.325482 0.924518 0.924517 F\n0.924518 0.325482 0.325481 F\n0.075482 0.075482 0.674518 F\n",
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{
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"structure_string": "Te4 Mo3 W1 S4\n1.0\n3.364501 -0.000001 -0.000001\n-1.682251 2.913750 -0.000029\n-0.000008 -0.000393 40.941209\nTe Mo W S\n4 3 1 4\ndirect\n0.333314 0.666627 0.330953 Te\n0.666733 0.333466 0.044765 Te\n0.666732 0.333464 0.136898 Te\n0.333314 0.666627 0.238603 Te\n0.333398 0.666796 0.090768 Mo\n0.333272 0.666543 0.469911 Mo\n0.666648 0.333297 0.284757 Mo\n0.666681 0.333362 0.657441 W\n0.333354 0.666708 0.694424 S\n0.666590 0.333180 0.432997 S\n0.666626 0.333253 0.506816 S\n0.333339 0.666681 0.620416 S\n",
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{
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"created_at": "2022-09-04T14:36:44.468564Z",
"updated_at": "2022-09-04T14:36:44.468588Z",
"structure_string": "Sn1 H8 N2 Cl6\n1.0\n5.055434 5.055434 0.000000\n-0.000000 5.055434 5.055434\n5.055434 -0.000000 5.055434\nSn H N Cl\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Sn\n0.190914 0.427257 0.190914 H\n0.190914 0.190914 0.427257 H\n0.427257 0.190914 0.190914 H\n0.190914 0.190914 0.190914 H\n0.809085 0.572742 0.809085 H\n0.809085 0.809085 0.572742 H\n0.572742 0.809085 0.809085 H\n0.809085 0.809085 0.809085 H\n0.749999 0.749999 0.749999 N\n0.250000 0.250000 0.250000 N\n0.756090 0.756090 0.243909 Cl\n0.243909 0.756090 0.756090 Cl\n0.243909 0.243909 0.756090 Cl\n0.243909 0.756090 0.243909 Cl\n0.756090 0.243909 0.243909 Cl\n0.756090 0.243909 0.756090 Cl\n",
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]
}