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"results": [
{
"id": "jvasp-46000",
"created_at": "2022-09-04T14:38:08.361845Z",
"updated_at": "2022-09-04T14:38:08.361876Z",
"structure_string": "Li14 Co2 S9\n1.0\n3.471241 -6.012367 -0.000000\n3.471241 6.012367 0.000000\n-0.000000 0.000000 9.723481\nLi Co S\n14 2 9\ndirect\n0.345989 0.017772 0.910677 Li\n0.654011 0.982228 0.089323 Li\n0.324681 0.960259 0.408177 Li\n0.017772 0.671784 0.089323 Li\n0.328216 0.345989 0.089323 Li\n0.960259 0.635578 0.591823 Li\n0.039741 0.364422 0.408177 Li\n0.635578 0.675318 0.408177 Li\n0.982228 0.328216 0.910677 Li\n0.000000 0.000000 0.750131 Li\n0.000000 0.000000 0.249869 Li\n0.675319 0.039740 0.591823 Li\n0.364422 0.324681 0.591823 Li\n0.671783 0.654011 0.910677 Li\n0.666667 0.333333 0.254937 Co\n0.333333 0.666667 0.745063 Co\n0.333333 0.666667 0.982461 S\n0.966959 0.656686 0.337341 S\n0.033041 0.343313 0.662659 S\n0.343313 0.310273 0.337341 S\n0.666667 0.333333 0.017539 S\n0.689727 0.033040 0.337341 S\n0.310272 0.966959 0.662659 S\n0.000000 0.000000 0.000000 S\n0.656686 0.689727 0.662659 S\n",
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{
"id": "jvasp-101965",
"created_at": "2022-09-04T14:36:59.406905Z",
"updated_at": "2022-09-04T14:36:59.406931Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n4.076932 -0.062235 -0.245048\n-1.131116 4.152269 -0.270901\n-0.220572 -0.026474 15.629449\nCd H C O\n1 18 11 4\ndirect\n0.673604 0.245222 0.146969 Cd\n0.694081 0.901790 0.544742 H\n0.557574 0.042704 0.407184 H\n0.632517 0.862870 0.889798 H\n0.776797 0.832086 0.694337 H\n0.377126 0.780034 0.735292 H\n0.099974 0.699567 0.588233 H\n0.046041 0.334975 0.525236 H\n0.636704 0.540039 0.479941 H\n0.047435 0.937752 0.855712 H\n0.157808 0.491767 0.936269 H\n0.726583 0.375465 0.962123 H\n0.878862 0.380095 0.776225 H\n0.469510 0.307247 0.812691 H\n0.569362 0.264845 0.620796 H\n0.179687 0.213454 0.666598 H\n0.191499 0.364260 0.362569 H\n0.909343 0.593874 0.339660 H\n0.166918 0.975684 0.453123 H\n0.040242 0.816483 0.029635 C\n0.938173 0.581749 0.949865 C\n0.828106 0.744670 0.871999 C\n0.684617 0.500378 0.794044 C\n0.560250 0.648808 0.715845 C\n0.351203 0.853962 0.430071 C\n0.238638 0.531987 0.564062 C\n0.500193 0.707177 0.505575 C\n0.182792 0.611804 0.352237 C\n0.338606 0.691889 0.267685 C\n0.387930 0.395337 0.641456 C\n0.301982 0.057589 0.028706 O\n0.242601 0.473049 0.203546 O\n0.558254 0.960631 0.264265 O\n0.854486 0.772336 0.093284 O\n",
"nsites": 34,
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"elements": [
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"density": 2.060824388255375,
"density_atomic": 0.12917027651644744,
"volume": 263.2184502265947,
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"formula_full": "Cd1 H18 C11 O4",
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"formula_anonymous": "AB4C11D18",
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{
"id": "jvasp-103983",
"created_at": "2022-09-04T14:36:45.765588Z",
"updated_at": "2022-09-04T14:36:45.765609Z",
"structure_string": "Cd1 H16 C10 O4\n1.0\n3.931350 -0.018885 -0.008412\n-1.072519 4.152205 -0.493188\n0.194821 -0.041143 15.450874\nCd H C O\n1 16 10 4\ndirect\n0.073414 0.167784 0.153281 Cd\n0.257664 0.636482 0.528506 H\n0.158519 0.299796 0.957568 H\n0.621933 0.386999 0.949476 H\n0.152004 0.216138 0.783210 H\n0.614537 0.321891 0.789028 H\n0.202321 0.157385 0.611132 H\n0.661193 0.261719 0.627957 H\n0.309869 0.118726 0.441788 H\n0.765893 0.223398 0.465451 H\n0.146786 0.749837 0.869267 H\n0.610434 0.864275 0.869794 H\n0.166045 0.679123 0.697240 H\n0.627239 0.799814 0.708369 H\n0.383700 0.609801 0.362825 H\n0.831490 0.727259 0.391285 H\n0.714295 0.749015 0.548870 H\n0.449216 0.735634 0.033700 C\n0.395966 0.494595 0.952141 C\n0.381979 0.654737 0.869077 C\n0.384871 0.423634 0.786036 C\n0.400625 0.586052 0.702835 C\n0.541236 0.324710 0.455439 C\n0.485439 0.537835 0.538152 C\n0.607032 0.514224 0.376909 C\n0.707989 0.338010 0.294215 C\n0.435501 0.364805 0.619903 C\n0.234722 0.684618 0.097356 O\n0.619698 0.404772 0.219250 O\n0.907253 0.150269 0.298043 O\n0.703421 0.985768 0.035059 O\n",
"nsites": 31,
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"elements": [
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],
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"density": 2.0615140255971283,
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"volume_molar": 4.892155145636912,
"formula_full": "Cd1 H16 C10 O4",
"formula_reduced": "CdH16(C5O2)2",
"formula_anonymous": "AB4C10D16",
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},
{
"id": "jvasp-29288",
"created_at": "2022-09-04T14:37:54.659071Z",
"updated_at": "2022-09-04T14:37:54.659094Z",
"structure_string": "Cd2 C4 N4\n1.0\n6.422515 -0.000000 -0.000000\n0.000000 6.422515 -0.000000\n-0.000000 -0.000000 6.422515\nCd C N\n2 4 4\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.199535 0.800465 0.800465 C\n0.800465 0.800465 0.199535 C\n0.199535 0.199535 0.199535 C\n0.800465 0.199535 0.800465 C\n0.695894 0.695894 0.304106 N\n0.304106 0.695894 0.695894 N\n0.304106 0.304106 0.304106 N\n0.695894 0.304106 0.695894 N\n",
"nsites": 10,
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"elements": [
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"N"
],
"chemical_system": "C-Cd-N",
"density": 2.061514991239832,
"density_atomic": 0.03774718922704837,
"volume": 264.92038757774145,
"volume_molar": 15.953878641869146,
"formula_full": "Cd2 C4 N4",
"formula_reduced": "Cd(CN)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 215
},
{
"id": "jvasp-91464",
"created_at": "2022-09-04T14:36:17.181801Z",
"updated_at": "2022-09-04T14:36:17.181829Z",
"structure_string": "S48\n1.0\n10.629922 0.000000 -1.029959\n0.000000 10.728269 0.000000\n0.023315 0.000000 10.868691\nS\n48\ndirect\n0.780320 0.692397 0.722562 S\n0.784318 0.388972 0.035992 S\n0.046612 0.194227 0.173437 S\n0.290790 0.441382 0.053575 S\n0.962758 0.087810 0.545823 S\n0.324317 0.474824 0.409121 S\n0.454129 0.675697 0.624296 S\n0.574456 0.659332 0.978408 S\n0.752233 0.812024 0.339626 S\n0.425543 0.159332 0.021592 S\n0.731340 0.636454 0.261633 S\n0.758697 0.518049 0.641986 S\n0.737266 0.028289 0.117113 S\n0.171651 0.796031 0.659825 S\n0.763486 0.301984 0.865177 S\n0.925621 0.667751 0.010881 S\n0.445792 0.132927 0.835849 S\n0.460559 0.344772 0.063071 S\n0.675682 0.974824 0.590879 S\n0.543208 0.113772 0.555816 S\n0.828348 0.296031 0.340175 S\n0.648438 0.339697 0.381761 S\n0.037241 0.587810 0.454177 S\n0.554207 0.632928 0.164150 S\n0.946694 0.275571 0.501649 S\n0.043966 0.981745 0.947264 S\n0.219679 0.192397 0.277437 S\n0.353708 0.910087 0.254402 S\n0.539440 0.844772 0.936929 S\n0.268660 0.136454 0.738367 S\n0.140153 0.421235 0.767567 S\n0.236513 0.801984 0.134823 S\n0.241302 0.018049 0.358014 S\n0.159278 0.548662 0.322060 S\n0.709209 0.941382 0.946425 S\n0.247766 0.312024 0.660374 S\n0.956034 0.481745 0.052735 S\n0.262733 0.528289 0.882887 S\n0.859846 0.921236 0.232433 S\n0.953387 0.694227 0.826563 S\n0.074379 0.167751 -0.010881 S\n0.840721 0.048662 0.677940 S\n0.053306 0.775571 0.498351 S\n0.456791 0.613772 0.444184 S\n0.646292 0.410087 0.745598 S\n0.351561 0.839697 0.618239 S\n0.545870 0.175697 0.375704 S\n0.215681 0.888972 0.964008 S\n",
"nsites": 48,
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"elements": [
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],
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"volume": 1239.730347165491,
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"formula_full": "S48",
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"spacegroup": 4
},
{
"id": "jvasp-118098",
"created_at": "2022-09-04T14:38:50.575115Z",
"updated_at": "2022-09-04T14:38:50.575142Z",
"structure_string": "Sr1 N1 Cl1\n1.0\n4.093384 -0.000000 -0.000000\n0.000000 4.093384 0.000000\n0.000000 0.000000 6.588596\nSr N Cl\n1 1 1\ndirect\n0.000000 0.000000 0.681764 Sr\n0.000000 0.000000 0.014201 N\n0.000000 0.000000 0.263084 Cl\n",
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"density_atomic": 0.027174615075751796,
"volume": 110.39714791312473,
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"formula_full": "Sr1 N1 Cl1",
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},
{
"id": "jvasp-34798",
"created_at": "2022-09-04T14:37:11.748507Z",
"updated_at": "2022-09-04T14:37:11.748543Z",
"structure_string": "Ca2 P4 H8 O8\n1.0\n5.355968 0.000000 -2.010264\n-0.478221 6.424645 -1.274129\n-0.062377 0.040944 7.973922\nCa P H O\n2 4 8 8\ndirect\n0.169333 0.750001 0.000000 Ca\n0.830668 0.250000 0.000001 Ca\n0.541988 0.776350 0.710625 P\n0.831364 0.723650 0.289375 P\n0.458012 0.223650 0.289375 P\n0.168636 0.276350 0.710625 P\n0.601172 0.571694 0.652441 H\n0.086642 0.359590 0.548814 H\n0.398828 0.428306 0.347559 H\n0.051267 0.071693 0.652441 H\n0.462172 0.859591 0.548814 H\n0.913358 0.640410 0.451187 H\n0.537828 0.140409 0.451186 H\n0.948733 0.928307 0.347560 H\n0.211162 0.104452 0.154887 O\n0.056276 0.395548 0.845113 O\n0.549303 0.732922 0.223305 O\n0.674002 0.232921 0.223305 O\n0.450697 0.267078 0.776696 O\n0.943724 0.604452 0.154888 O\n0.788838 0.895548 0.845113 O\n0.325998 0.767079 0.776695 O\n",
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"elements": [
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"formula_full": "Ca2 P4 H8 O8",
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},
{
"id": "jvasp-54714",
"created_at": "2022-09-04T14:36:53.274856Z",
"updated_at": "2022-09-04T14:36:53.274885Z",
"structure_string": "H14 Br2 O6\n1.0\n6.246246 0.000000 -0.111750\n-0.099008 3.084081 5.642435\n-0.099008 -3.084081 5.642435\nH Br O\n14 2 6\ndirect\n0.454727 0.025551 0.810390 H\n0.253797 0.293745 0.037570 H\n0.367280 0.510009 0.065967 H\n0.796204 0.185318 0.344101 H\n0.744377 0.049674 0.189855 H\n0.296203 0.844102 0.685318 H\n0.035600 0.744958 0.678421 H\n0.535601 0.178421 0.244958 H\n0.753797 0.537570 0.793746 H\n0.867281 0.565967 0.010010 H\n0.104363 0.311710 0.325126 H\n0.954727 0.310390 0.525551 H\n0.604363 0.825126 0.811710 H\n0.244375 0.689856 0.549675 H\n0.498451 0.453131 0.576672 Br\n-0.001549 0.076672 0.953131 Br\n0.676717 0.080340 0.312653 O\n0.455882 0.855933 0.841216 O\n0.955883 0.341215 0.355932 O\n0.829766 0.652939 0.831767 O\n0.176716 0.812653 0.580340 O\n0.329766 0.331766 0.152938 O\n",
"nsites": 22,
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"elements": [
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"density_atomic": 0.10123195394211731,
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"formula_full": "H14 Br2 O6",
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"spacegroup": 9
},
{
"id": "jvasp-10225",
"created_at": "2022-09-04T14:37:34.253063Z",
"updated_at": "2022-09-04T14:37:34.253091Z",
"structure_string": "K4 Si2 P4\n1.0\n5.667968 0.000000 -2.364873\n-1.233026 6.027516 -2.955232\n-0.020039 0.017951 7.926708\nK Si P\n4 2 4\ndirect\n0.146397 0.987795 0.292794 K\n0.853603 0.012206 0.707207 K\n0.353602 0.695001 0.707207 K\n0.646397 0.305000 0.292794 K\n0.750000 0.500000 0.000001 Si\n0.250000 0.500000 0.000000 Si\n0.597837 0.765276 0.195676 P\n0.902162 0.569600 0.804326 P\n0.097837 0.430400 0.195675 P\n0.402162 0.234725 0.804325 P\n",
"nsites": 10,
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"volume": 270.8735958208363,
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},
{
"id": "jvasp-21102",
"created_at": "2022-09-04T14:37:30.110364Z",
"updated_at": "2022-09-04T14:37:30.110389Z",
"structure_string": "Na20 Si4 P12\n1.0\n0.000000 7.945762 0.021315\n7.305787 0.000000 0.000000\n0.000000 -7.807301 -13.107448\nNa Si P\n20 4 12\ndirect\n0.556760 0.505986 0.741814 Na\n0.159032 0.163330 0.081018 Na\n0.840969 0.663330 0.418982 Na\n0.159032 0.336670 0.581018 Na\n0.835856 0.345800 0.258501 Na\n0.164144 0.845800 0.241500 Na\n0.164144 0.654200 0.741500 Na\n0.835856 0.154200 0.758501 Na\n0.252760 0.970668 0.917460 Na\n0.747240 0.470668 0.582540 Na\n0.840969 0.836670 0.918982 Na\n0.252760 0.529333 0.417460 Na\n0.916698 0.516143 0.088665 Na\n0.083302 0.016143 0.411336 Na\n0.083302 0.483857 0.911336 Na\n0.916698 0.983857 0.588665 Na\n0.556760 0.994015 0.241814 Na\n0.747240 0.029333 0.082540 Na\n0.443241 0.494014 0.258187 Na\n0.443241 0.005986 0.758187 Na\n0.487692 0.360701 0.915795 Si\n0.512308 0.860701 0.584205 Si\n0.512308 0.639300 0.084205 Si\n0.487692 0.139299 0.415795 Si\n0.520217 0.682442 0.934631 P\n0.240204 0.741489 0.579803 P\n0.759797 0.241489 0.920198 P\n0.759797 0.258511 0.420198 P\n0.240204 0.758512 0.079803 P\n0.801664 0.769019 0.722785 P\n0.198336 0.269019 0.777216 P\n0.198336 0.230981 0.277216 P\n0.801664 0.730982 0.222785 P\n0.479783 0.317558 0.065370 P\n0.520217 0.817558 0.434630 P\n0.479784 0.182442 0.565370 P\n",
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"volume": 759.6721674648147,
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"formula_full": "Na20 Si4 P12",
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"spacegroup": 14
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{
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"created_at": "2022-09-04T14:38:11.065510Z",
"updated_at": "2022-09-04T14:38:11.065531Z",
"structure_string": "Li2 O1\n1.0\n2.870313 0.099003 1.499521\n0.951634 2.709777 1.499521\n0.134715 0.099003 3.235601\nLi O\n2 1\ndirect\n0.749991 0.749993 0.749995 Li\n0.250005 0.250006 0.250007 Li\n0.000000 0.000000 0.000000 O\n",
"nsites": 3,
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"volume": 24.04912783014777,
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{
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"created_at": "2022-09-04T14:38:52.076659Z",
"updated_at": "2022-09-04T14:38:52.076671Z",
"structure_string": "Sr1 B1 H1\n1.0\n3.560384 0.000000 -0.000000\n-0.000000 3.560384 -0.000000\n-0.000000 0.000000 6.310556\nSr B H\n1 1 1\ndirect\n0.000000 0.000000 0.651600 Sr\n0.000000 0.000000 0.222829 B\n0.000000 0.000000 0.030794 H\n",
"nsites": 3,
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"elements": [
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"density_atomic": 0.03750247656179019,
"volume": 79.99471701707782,
"volume_molar": 16.057981531106996,
"formula_full": "Sr1 B1 H1",
"formula_reduced": "SrBH",
"formula_anonymous": "ABC",
"energy_above_hull": 2.276599631111112,
"spacegroup": 99
}
]
}