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{
"id": "jvasp-85712",
"created_at": "2022-09-04T14:35:47.487165Z",
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"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",
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{
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"structure_string": "Sr2 Cu2 Ni1 S2 O2\n1.0\n3.797524 0.000000 -0.768029\n-0.155330 3.794347 -0.768029\n-0.004687 -0.004883 9.749273\nSr Cu Ni S O\n2 2 1 2 2\ndirect\n0.591103 0.591103 0.182205 Sr\n0.408895 0.408897 0.817794 Sr\n0.250000 0.750002 0.500000 Cu\n0.750000 0.250001 0.500000 Cu\n0.000000 0.000000 0.000000 Ni\n0.827426 0.827428 0.654852 S\n0.172574 0.172575 0.345149 S\n0.499999 -0.000000 -0.000000 O\n0.999998 0.500001 -0.000000 O\n",
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"formula_full": "Sr2 Cu2 Ni1 S2 O2",
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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",
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{
"id": "jvasp-89948",
"created_at": "2022-09-04T14:35:42.011569Z",
"updated_at": "2022-09-04T14:35:42.011598Z",
"structure_string": "Sr2 Ti2 Sb2 O1 F2\n1.0\n4.110878 -0.000000 -0.000000\n-0.000000 4.110878 -0.000000\n-2.055438 -2.055438 10.524532\nSr Ti Sb O F\n2 2 2 1 2\ndirect\n0.316921 0.316921 0.633844 Sr\n0.683079 0.683079 0.366156 Sr\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.903620 0.903620 0.807239 Sb\n0.096380 0.096380 0.192761 Sb\n0.500000 0.500000 0.000000 O\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n",
"nsites": 9,
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"elements": [
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],
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"density": 5.307623586093512,
"density_atomic": 0.05060233296718624,
"volume": 177.8574123417624,
"volume_molar": 11.900915248127271,
"formula_full": "Sr2 Ti2 Sb2 O1 F2",
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{
"id": "jvasp-86791",
"created_at": "2022-09-04T14:35:49.426951Z",
"updated_at": "2022-09-04T14:35:49.426969Z",
"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",
"nsites": 17,
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"elements": [
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"formula_full": "Rb1 Cd1 Ag3 C6 N6",
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{
"id": "jvasp-98412",
"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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"density_atomic": 0.047784572439924,
"volume": 669.6722051919838,
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"formula_full": "Rb4 Au4 C8 S8 N8",
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{
"id": "jvasp-86189",
"created_at": "2022-09-04T14:35:42.247945Z",
"updated_at": "2022-09-04T14:35:42.247977Z",
"structure_string": "Rb1 Cd1 Ag3 C6 N6\n1.0\n6.870921 0.000000 -0.000000\n-3.435461 5.950392 -0.000000\n-0.000000 0.000000 8.489219\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\n0.508280 0.016559 0.500000 Ag\n0.508280 0.491720 0.500000 Ag\n0.983441 0.491720 0.500000 Ag\n0.986540 0.344130 0.291944 C\n0.357589 0.344130 0.708056 C\n0.986540 0.642410 0.708056 C\n0.655870 0.642410 0.291944 C\n0.655870 0.013460 0.708056 C\n0.357589 0.013460 0.291944 C\n0.990531 0.262515 0.172125 N\n0.737485 0.728016 0.172125 N\n0.737485 0.009469 0.827875 N\n0.271984 0.262515 0.827875 N\n0.271984 0.009469 0.172125 N\n0.990531 0.728016 0.827875 N\n",
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"elements": [
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],
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"density_atomic": 0.04898021100017427,
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"formula_full": "Rb1 Cd1 Ag3 C6 N6",
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{
"id": "jvasp-90402",
"created_at": "2022-09-04T14:35:47.230071Z",
"updated_at": "2022-09-04T14:35:47.230096Z",
"structure_string": "Sr2 Ti2 Bi2 O1 F2\n1.0\n4.122653 -0.000000 0.000000\n-0.000000 4.122653 0.000000\n-2.061327 -2.061327 10.847176\nSr Ti Bi O F\n2 2 2 1 2\ndirect\n0.314797 0.314797 0.629596 Sr\n0.685202 0.685202 0.370405 Sr\n-0.000000 0.500000 -0.000000 Ti\n0.500000 -0.000000 -0.000000 Ti\n0.901766 0.901766 0.803535 Bi\n0.098233 0.098233 0.196465 Bi\n0.500000 0.500000 -0.000000 O\n0.749999 0.250000 0.500000 F\n0.250000 0.749999 0.500000 F\n",
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"volume": 184.36150771858786,
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"formula_full": "Sr2 Ti2 Bi2 O1 F2",
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{
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"created_at": "2022-09-04T14:35:51.867220Z",
"updated_at": "2022-09-04T14:35:51.867236Z",
"structure_string": "Li4 Ti3 Fe3 Ni2 O16\n1.0\n5.720309 -0.025324 -0.055332\n2.833907 4.969024 -0.054619\n-0.014987 -0.011580 9.482227\nLi Ti Fe Ni O\n4 3 3 2 16\ndirect\n0.325269 0.325232 0.106699 Li\n0.013792 0.013953 0.005002 Li\n0.013180 0.013278 0.501491 Li\n0.659873 0.659792 0.602082 Li\n0.164598 0.661224 0.785234 Ti\n0.661123 0.164242 0.785251 Ti\n0.833374 0.833352 0.286411 Ti\n0.343830 0.824601 0.287029 Fe\n0.824595 0.343826 0.287023 Fe\n0.170703 0.170971 0.788059 Fe\n0.332838 0.332886 0.508971 Ni\n0.666533 0.666498 0.015300 Ni\n0.839985 0.840009 0.900350 O\n0.328165 0.843994 0.895820 O\n0.664891 0.664927 0.396878 O\n0.956828 0.511137 0.163362 O\n0.511196 0.956786 0.163366 O\n0.163298 0.163331 0.388051 O\n0.471938 0.030576 0.663545 O\n0.478525 0.478504 0.661792 O\n0.678351 0.167410 0.397862 O\n0.005649 0.005590 0.189069 O\n0.001614 0.001715 0.684984 O\n0.334704 0.334853 0.900870 O\n0.513047 0.512994 0.170424 O\n0.167371 0.678392 0.397869 O\n0.030594 0.471977 0.663567 O\n0.843847 0.328247 0.895805 O\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",
"nsites": 72,
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"elements": [
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],
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"formula_full": "Li8 B8 H16 O8 F32",
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{
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"created_at": "2022-09-04T14:35:52.280488Z",
"updated_at": "2022-09-04T14:35:52.280512Z",
"structure_string": "B4 H20 C4 S4 N8\n1.0\n9.098947 0.000000 0.000000\n0.000000 6.547418 -0.000000\n0.000000 0.000000 7.123603\nB H C S N\n4 20 4 4 8\ndirect\n0.733742 0.250000 0.819539 B\n0.233742 0.250000 0.680460 B\n0.266258 0.750000 0.180461 B\n0.766258 0.750000 0.319539 B\n0.158837 0.403955 0.675076 H\n0.658837 0.096045 0.824923 H\n0.841163 0.903955 0.324924 H\n0.341163 0.596045 0.175076 H\n0.341163 0.903955 0.175076 H\n0.158837 0.096045 0.675076 H\n0.658837 0.403955 0.824923 H\n0.390757 0.377317 0.882858 H\n0.890757 0.122683 0.617141 H\n0.841163 0.596045 0.324924 H\n0.109243 0.622683 0.382858 H\n0.609243 0.622683 0.117142 H\n0.109243 0.877317 0.382858 H\n0.390757 0.122683 0.882858 H\n0.890757 0.377317 0.617141 H\n0.745218 0.750000 0.011501 H\n0.245218 0.750000 0.488499 H\n0.254783 0.250000 0.988498 H\n0.754783 0.250000 0.511501 H\n0.609243 0.877317 0.117142 H\n0.558349 0.750000 0.587914 C\n0.058349 0.750000 0.912086 C\n0.941652 0.250000 0.087914 C\n0.441651 0.250000 0.412086 C\n0.071945 0.250000 0.240605 S\n0.571946 0.250000 0.259395 S\n0.928055 0.750000 0.759395 S\n0.428055 0.750000 0.740605 S\n0.175889 0.750000 0.372863 N\n0.846037 0.250000 0.976000 N\n0.346037 0.250000 0.523999 N\n0.153963 0.750000 0.024000 N\n0.653964 0.750000 0.476000 N\n0.824111 0.250000 0.627137 N\n0.324111 0.250000 0.872863 N\n0.675890 0.750000 0.127137 N\n",
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"nelements": 5,
"elements": [
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],
"chemical_system": "B-C-H-N-S",
"density": 1.376365096954686,
"density_atomic": 0.09425384585678558,
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"volume_molar": 6.389278554373652,
"formula_full": "B4 H20 C4 S4 N8",
"formula_reduced": "BH5CSN2",
"formula_anonymous": "ABCD2E5",
"energy_above_hull": 4.237868908333333,
"spacegroup": 62
},
{
"id": "jvasp-86093",
"created_at": "2022-09-04T14:35:40.779406Z",
"updated_at": "2022-09-04T14:35:40.779433Z",
"structure_string": "Rb1 La1 Si1 C4 N8\n1.0\n5.935384 0.000037 3.361248\n2.967867 5.977004 1.680417\n0.022499 -0.000249 6.881829\nRb La Si C N\n1 1 1 4 8\ndirect\n0.000011 -0.000001 0.000000 Rb\n0.750002 0.500001 0.500000 La\n0.249997 0.500002 0.499996 Si\n0.558462 0.082515 0.544098 C\n0.897439 0.544090 0.917496 C\n0.359024 0.455908 0.082507 C\n0.185076 0.917486 0.455904 C\n0.517059 0.389767 0.898106 N\n0.994564 0.469745 0.722513 N\n0.282906 0.722516 0.530278 N\n0.535702 0.277482 0.469717 N\n0.093197 0.101866 0.389735 N\n0.584799 0.898135 0.610268 N\n0.186820 0.530261 0.277494 N\n0.804944 0.610226 0.101893 N\n",
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"elements": [
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],
"chemical_system": "C-La-N-Rb-Si",
"density": 2.8112602339335084,
"density_atomic": 0.06155469405796815,
"volume": 243.68572096019176,
"volume_molar": 9.783398085495712,
"formula_full": "Rb1 La1 Si1 C4 N8",
"formula_reduced": "RbLaSi(CN2)4",
"formula_anonymous": "ABCD4E8",
"energy_above_hull": 5.713008640000001,
"spacegroup": 82
}
]
}