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{
"id": "jvasp-63554",
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"structure_string": "Ca4 Si4 B4 H4 O20\n1.0\n0.000000 4.842629 0.003699\n7.642611 0.000000 0.000000\n0.000000 -0.030760 -9.706472\nCa Si B H O\n4 4 4 4 20\ndirect\n0.991970 0.393721 0.836444 Ca\n0.008030 0.893721 0.663555 Ca\n0.008030 0.606279 0.163555 Ca\n0.991970 0.106279 0.336444 Ca\n0.529269 0.732425 0.915931 Si\n0.470731 0.232425 0.584068 Si\n0.470731 0.267575 0.084069 Si\n0.529269 0.767575 0.415931 Si\n0.428425 0.911363 0.159020 B\n0.571575 0.411363 0.340980 B\n0.571575 0.088637 0.840979 B\n0.428425 0.588637 0.659020 B\n0.809999 0.535134 0.577354 H\n0.190001 0.035134 0.922646 H\n0.809999 0.964866 0.077354 H\n0.190001 0.464866 0.422646 H\n0.678288 0.335251 0.211212 O\n0.261007 0.413739 0.336696 O\n0.738994 0.913739 0.163304 O\n0.687385 0.588984 0.354286 O\n0.312615 0.088984 0.145714 O\n0.312615 0.411016 0.645714 O\n0.687385 0.911015 0.854286 O\n0.321712 0.835251 0.288788 O\n0.678288 0.164749 0.711212 O\n0.241711 0.095460 0.535986 O\n0.325914 0.697578 0.542353 O\n0.674086 0.197578 0.957647 O\n0.674086 0.302422 0.457647 O\n0.325914 0.802422 0.042353 O\n0.758289 0.904540 0.464013 O\n0.241711 0.404540 0.035986 O\n0.261007 0.086261 0.836696 O\n0.758289 0.595460 0.964013 O\n0.321712 0.664749 0.788788 O\n0.738994 0.586261 0.663304 O\n",
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{
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"structure_string": "Rb1 Cd1 Ag3 C6 N6\n1.0\n6.873339 0.000000 0.000000\n-3.436670 5.952486 -0.000000\n-0.000000 0.000000 8.486904\nRb Cd Ag C N\n1 1 3 6 6\ndirect\n0.333333 0.666667 0.000000 Rb\n0.000000 0.000000 0.000000 Cd\n0.508212 0.016423 0.500000 Ag\n0.508212 0.491789 0.500000 Ag\n0.983577 0.491789 0.500000 Ag\n0.986589 0.344168 0.291909 C\n0.357579 0.344168 0.708090 C\n0.986589 0.642422 0.708090 C\n0.655832 0.642422 0.291909 C\n0.655832 0.013411 0.708090 C\n0.357579 0.013411 0.291909 C\n0.990499 0.262458 0.172095 N\n0.737542 0.728041 0.172095 N\n0.737542 0.009502 0.827904 N\n0.271960 0.262458 0.827904 N\n0.271960 0.009502 0.172095 N\n0.990499 0.728041 0.827904 N\n",
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{
"id": "jvasp-62513",
"created_at": "2022-09-04T14:35:48.193379Z",
"updated_at": "2022-09-04T14:35:48.193414Z",
"structure_string": "H6 Au2 C4 N2 Cl2\n1.0\n0.000000 4.039934 0.074966\n6.189252 0.000000 0.000000\n0.000000 -0.353904 -9.049563\nH Au C N Cl\n6 2 4 2 2\ndirect\n0.718728 0.647319 0.126651 H\n0.281272 0.147319 0.873348 H\n0.364206 0.793168 0.049680 H\n0.635794 0.293168 0.950319 H\n0.718666 0.939146 0.126586 H\n0.281334 0.439146 0.873413 H\n0.138984 0.793270 0.584827 Au\n0.861016 0.293270 0.415172 Au\n0.323082 0.793292 0.393976 C\n0.676918 0.293293 0.606023 C\n0.565659 0.793225 0.136823 C\n0.434340 0.293225 0.863177 C\n0.430302 0.793275 0.277389 N\n0.569698 0.293275 0.722610 N\n0.920712 0.793212 0.812966 Cl\n0.079288 0.293212 0.187034 Cl\n",
"nsites": 16,
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"elements": [
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],
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"volume": 226.11260235731953,
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"formula_full": "H6 Au2 C4 N2 Cl2",
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{
"id": "jvasp-85723",
"created_at": "2022-09-04T14:35:49.000096Z",
"updated_at": "2022-09-04T14:35:49.000123Z",
"structure_string": "K2 Mg1 Mo2 H4 O10\n1.0\n4.959122 -0.636696 -1.747931\n-2.079829 7.314735 -0.143363\n-1.671764 1.759039 6.807201\nK Mg Mo H O\n2 1 2 4 10\ndirect\n0.540793 0.749055 0.437851 K\n0.459206 0.250944 0.562149 K\n0.000000 0.000000 0.000000 Mg\n0.354945 0.704043 0.887016 Mo\n0.645055 0.295956 0.112984 Mo\n0.168828 0.379839 0.080216 H\n0.831172 0.620160 0.919785 H\n0.888308 0.678169 0.272831 H\n0.111692 0.321830 0.727169 H\n0.829956 0.192238 0.040666 O\n0.170044 0.807760 0.959334 O\n0.184480 0.210503 0.825030 O\n0.815520 0.789495 0.174970 O\n0.530155 0.893736 0.746546 O\n0.616675 0.533354 0.872224 O\n0.469845 0.106263 0.253454 O\n0.020859 0.566204 0.677300 O\n0.383325 0.466644 0.127777 O\n-0.020858 0.433795 0.322700 O\n",
"nsites": 19,
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{
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"created_at": "2022-09-04T14:35:49.744635Z",
"updated_at": "2022-09-04T14:35:49.744661Z",
"structure_string": "Rb1 Be2 B1 O3 F2\n1.0\n0.000000 -4.474434 0.000000\n-3.612381 2.237216 1.401757\n0.047379 0.000000 -7.019153\nRb Be B O F\n1 2 1 3 2\ndirect\n0.004943 0.000000 0.000000 Rb\n0.200345 0.390915 0.586387 Be\n0.809430 0.609085 0.413612 Be\n0.504894 -0.000000 0.500000 B\n0.813056 -0.000000 0.500000 O\n0.196716 0.691817 0.499984 O\n0.504898 0.308182 0.500015 O\n0.730449 0.451187 0.176837 F\n0.279262 0.548813 0.823162 F\n",
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{
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"created_at": "2022-09-04T14:35:48.081935Z",
"updated_at": "2022-09-04T14:35:48.081963Z",
"structure_string": "Ba2 Co1 Ag2 Se2 O2\n1.0\n4.106775 0.000000 -0.000000\n0.000000 4.106775 -0.000000\n-2.053388 -2.053388 10.731177\nBa Co Ag Se O\n2 1 2 2 2\ndirect\n0.587695 0.587695 0.175392 Ba\n0.412304 0.412304 0.824608 Ba\n0.000000 0.000000 0.000000 Co\n0.250000 0.749999 0.500000 Ag\n0.749999 0.250000 0.500000 Ag\n0.837535 0.837535 0.675072 Se\n0.162464 0.162464 0.324928 Se\n0.499999 0.000000 0.000000 O\n0.000000 0.499999 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:35:47.700078Z",
"updated_at": "2022-09-04T14:35:47.700113Z",
"structure_string": "Rb4 Au4 C8 S8 N8\n1.0\n6.133351 -0.000000 1.132315\n2.992248 6.348219 0.969304\n-0.005404 0.124122 17.206524\nRb Au C S N\n4 4 8 8 8\ndirect\n0.190737 0.702650 0.938953 Rb\n0.832340 0.797350 0.561046 Rb\n0.167660 0.202650 0.438954 Rb\n0.809264 0.297350 0.061046 Rb\n0.665198 0.250000 0.750000 Au\n0.334802 0.750000 0.250000 Au\n0.163276 0.250000 0.750000 Au\n0.836725 0.750000 0.250000 Au\n0.712588 0.109381 0.356195 C\n0.287413 0.890619 0.643804 C\n0.408463 0.133283 0.913900 C\n0.455646 0.366716 0.586100 C\n0.178164 0.390619 0.143805 C\n0.821837 0.609381 0.856195 C\n0.591538 0.866717 0.086100 C\n0.544355 0.633284 0.413900 C\n0.991060 0.609875 0.769708 S\n0.659786 0.167304 0.887124 S\n0.629357 0.109875 0.269708 S\n0.370644 0.890125 0.730291 S\n0.340214 0.832696 0.112876 S\n0.008941 0.390125 0.230291 S\n0.714215 0.332695 0.612876 S\n0.285786 0.667305 0.387124 S\n0.709480 0.614720 0.919366 N\n0.770097 0.888355 0.064622 N\n0.290521 0.385280 0.080634 N\n0.723073 0.611645 0.435378 N\n0.756435 0.114720 0.419366 N\n0.243566 0.885280 0.580634 N\n0.276927 0.388354 0.564622 N\n0.229904 0.111645 0.935378 N\n",
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{
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"created_at": "2022-09-04T14:35:46.745454Z",
"updated_at": "2022-09-04T14:35:46.745484Z",
"structure_string": "K1 Co1 Au3 C6 N6\n1.0\n6.718413 0.000000 -0.000000\n-3.359206 5.818316 0.000000\n0.000000 0.000000 7.596066\nK Co Au C N\n1 1 3 6 6\ndirect\n0.333333 0.666667 0.500000 K\n0.000000 0.000000 0.500000 Co\n0.503688 0.007377 0.000000 Au\n0.992622 0.496312 0.000000 Au\n0.503688 0.496312 0.000000 Au\n0.667498 0.659997 0.782630 C\n0.992498 0.332502 0.782630 C\n0.340003 0.332502 0.217370 C\n0.340003 0.007502 0.782630 C\n0.667498 0.007502 0.217370 C\n0.992498 0.659997 0.217370 C\n0.235635 0.003369 0.657997 N\n0.996631 0.764365 0.342003 N\n0.767733 0.003369 0.342003 N\n0.235635 0.232267 0.342003 N\n0.767733 0.764365 0.657997 N\n0.996631 0.232267 0.657997 N\n",
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{
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"created_at": "2022-09-04T14:35:47.269117Z",
"updated_at": "2022-09-04T14:35:47.269144Z",
"structure_string": "Li8 B8 H16 O8 F32\n1.0\n5.044995 0.000000 0.000000\n0.000000 10.128727 0.000000\n0.000000 0.000000 13.125799\nLi B H O F\n8 8 16 8 32\ndirect\n0.041266 0.750000 0.000000 Li\n0.458734 0.750000 0.500000 Li\n0.958735 0.250000 0.000000 Li\n0.541266 0.250000 0.500000 Li\n0.250000 0.864505 0.250000 Li\n0.250000 0.635496 0.750000 Li\n0.750001 0.135495 0.750000 Li\n0.750001 0.364505 0.250000 Li\n0.023666 0.124893 0.375338 B\n0.023666 0.375107 0.624662 B\n0.476334 0.124893 0.124662 B\n0.476334 0.375107 0.875338 B\n0.976335 0.875107 0.624662 B\n0.976335 0.624893 0.375338 B\n0.523667 0.875107 0.875338 B\n0.523667 0.624893 0.124662 B\n0.530362 0.032817 0.600003 H\n0.530362 0.467183 0.399997 H\n0.969639 0.032817 0.899997 H\n0.969639 0.467183 0.100003 H\n0.469639 0.967183 0.399997 H\n0.469639 0.532818 0.600003 H\n0.030361 0.967183 0.100003 H\n0.030361 0.532818 0.899997 H\n0.818287 0.874125 0.147223 H\n0.318287 0.374125 0.352777 H\n0.181714 0.125875 0.852777 H\n0.181714 0.374125 0.147223 H\n0.681714 0.874125 0.352777 H\n0.681714 0.625875 0.647223 H\n0.818287 0.625875 0.852777 H\n0.318287 0.125875 0.647223 H\n0.997387 0.123480 0.876001 O\n0.502614 0.123480 0.623999 O\n0.502614 0.376520 0.376001 O\n0.997387 0.376520 0.123999 O\n0.497387 0.876520 0.376001 O\n0.497387 0.623480 0.623999 O\n0.002614 0.876520 0.123999 O\n0.002614 0.623480 0.876001 O\n0.772848 0.873838 0.926088 F\n0.727154 0.626162 0.426088 F\n0.727154 0.873838 0.573912 F\n0.227153 0.373838 0.926088 F\n0.227153 0.126162 0.073912 F\n0.272847 0.373838 0.573912 F\n0.505051 0.738766 0.186812 F\n0.772848 0.626162 0.073912 F\n0.505051 0.761234 0.813188 F\n0.994950 0.738766 0.313188 F\n0.994950 0.761234 0.686812 F\n0.494950 0.261234 0.813188 F\n0.494950 0.238766 0.186812 F\n0.272847 0.126162 0.426088 F\n0.006302 0.010159 0.314545 F\n0.006302 0.489841 0.685455 F\n0.493698 0.010159 0.185455 F\n0.493698 0.489841 0.814545 F\n0.993699 0.989841 0.685455 F\n0.993699 0.510159 0.314545 F\n0.506303 0.989841 0.814545 F\n0.506303 0.510159 0.185455 F\n0.817647 0.124712 0.447977 F\n0.817647 0.375288 0.552023 F\n0.682354 0.124712 0.052023 F\n0.682354 0.375288 0.947977 F\n0.182354 0.875288 0.552023 F\n0.182354 0.624712 0.447977 F\n0.317647 0.875288 0.947977 F\n0.317647 0.624712 0.052023 F\n0.005051 0.261234 0.686812 F\n0.005051 0.238766 0.313188 F\n",
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{
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"structure_string": "Li3 Mn2 Fe1 B3 O9\n1.0\n0.000000 8.173918 -0.004450\n3.093304 0.000000 0.000000\n0.000000 -4.073335 -7.089547\nLi Mn Fe B O\n3 2 1 3 9\ndirect\n0.984887 0.499999 0.700305 Li\n0.300348 0.499999 0.285357 Li\n0.712761 0.499999 0.012547 Li\n0.360530 0.000000 0.990506 Mn\n0.009314 0.000000 0.369555 Mn\n0.632830 0.000000 0.640193 Fe\n0.667455 0.499999 0.336415 B\n0.334903 0.499999 0.665053 B\n0.997741 0.000000 -0.000973 B\n0.530134 0.499999 0.745400 O\n0.916743 0.000000 0.803723 O\n0.576549 0.499999 0.441713 O\n0.193037 0.000000 0.112711 O\n0.862253 0.499999 0.426351 O\n0.562835 0.499999 0.141233 O\n0.253524 0.499999 0.779358 O\n0.883486 0.000000 0.080126 O\n0.220683 0.499999 0.470435 O\n",
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{
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"created_at": "2022-09-04T14:35:46.575157Z",
"updated_at": "2022-09-04T14:35:46.575179Z",
"structure_string": "K4 V5 Cu1 Cl1 O15\n1.0\n5.296948 0.000000 -0.000000\n-0.000000 8.942242 0.000000\n0.000000 -0.000000 8.942242\nK V Cu Cl O\n4 5 1 1 15\ndirect\n0.419628 0.681251 0.155748 K\n0.419628 0.844252 0.681251 K\n0.419628 0.155748 0.318749 K\n0.419628 0.318749 0.844252 K\n0.863574 0.500000 0.500000 V\n0.895222 0.138653 0.629135 V\n0.895222 0.370864 0.138653 V\n0.895222 0.629135 0.861347 V\n0.895222 0.861347 0.370864 V\n0.830419 0.000000 0.000000 Cu\n0.297179 0.000000 0.000000 Cl\n0.790970 0.197136 0.096289 O\n0.168774 0.500000 0.500000 O\n0.767001 0.314832 0.581751 O\n0.208409 0.620735 0.860473 O\n0.767001 0.581751 0.685168 O\n0.790970 0.903711 0.197136 O\n0.771677 0.500000 -0.000000 O\n0.767001 0.418249 0.314832 O\n0.208409 0.139527 0.620735 O\n0.767001 0.685168 0.418249 O\n0.771677 0.000000 0.500000 O\n0.208409 0.860473 0.379265 O\n0.790970 0.802864 0.903711 O\n0.208409 0.379265 0.139527 O\n0.790970 0.096289 0.802864 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"K",
"V",
"Cu",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-K-O-V",
"density": 2.9406567301224196,
"density_atomic": 0.06138394567559879,
"volume": 423.5635183408463,
"volume_molar": 9.810612031728532,
"formula_full": "K4 V5 Cu1 Cl1 O15",
"formula_reduced": "K4V5CuClO15",
"formula_anonymous": "ABC4D5E15",
"energy_above_hull": 2.564155385288461,
"spacegroup": 75
},
{
"id": "jvasp-85712",
"created_at": "2022-09-04T14:35:47.487165Z",
"updated_at": "2022-09-04T14:35:47.487188Z",
"structure_string": "Ca2 H4 C2 Cl2 O6\n1.0\n-3.426670 3.668058 3.949487\n3.479022 -3.668058 3.481189\n3.426670 3.668058 -3.949487\nCa H C Cl O\n2 4 2 2 6\ndirect\n0.863983 0.113907 0.249926 Ca\n0.136018 0.886093 0.750074 Ca\n0.816127 0.154236 0.786693 H\n0.632456 0.845764 0.661891 H\n0.183873 0.845764 0.213307 H\n0.367544 0.154236 0.338110 H\n0.394176 0.500000 0.894176 C\n0.605824 0.500000 0.105824 C\n0.237454 0.592152 0.354698 Cl\n0.762547 0.407848 0.645302 Cl\n0.428029 0.730279 0.935670 O\n0.205390 0.269721 0.697749 O\n0.571972 0.269721 0.064330 O\n0.794610 0.730279 0.302251 O\n0.807833 -0.000000 0.807833 O\n0.192168 -0.000000 0.192168 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Ca",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Ca-Cl-H-O",
"density": 2.4259328155572826,
"density_atomic": 0.08496514734393705,
"volume": 188.31250813033196,
"volume_molar": 7.087777692684397,
"formula_full": "Ca2 H4 C2 Cl2 O6",
"formula_reduced": "CaH2CClO3",
"formula_anonymous": "ABCD2E3",
"energy_above_hull": 2.4127743734375,
"spacegroup": 12
}
]
}