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{
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"results": [
{
"id": "jvasp-103812",
"created_at": "2022-09-04T14:36:51.521833Z",
"updated_at": "2022-09-04T14:36:51.521851Z",
"structure_string": "H6 C6 S2 N2 O2\n1.0\n4.827502 0.027834 0.942208\n0.743944 5.992790 1.536424\n-0.160107 -0.292305 6.489792\nH C S N O\n6 6 2 2 2\ndirect\n0.261014 -0.031903 0.296225 H\n0.625742 0.540958 0.276430 H\n0.639041 0.717658 0.032562 H\n0.297443 0.547144 0.684348 H\n0.601463 0.150466 0.880014 H\n0.667714 0.142269 0.609654 H\n0.813449 0.832318 0.259921 C\n0.837822 0.396313 0.700928 C\n0.609422 0.258019 0.722528 C\n0.124995 0.262128 0.715063 C\n0.596458 0.717399 0.205705 C\n0.107326 0.704200 0.236080 C\n0.163953 0.452041 0.173745 S\n0.164643 0.986602 0.757072 S\n0.310178 0.812091 0.260382 N\n0.335756 0.378768 0.696417 N\n0.800947 0.599294 0.676322 O\n0.767132 0.017771 0.305732 O\n",
"nsites": 18,
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"formula_full": "H6 C6 S2 N2 O2",
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},
{
"id": "jvasp-51364",
"created_at": "2022-09-04T14:37:10.239171Z",
"updated_at": "2022-09-04T14:37:10.239195Z",
"structure_string": "Na2 P2 H6 N2 O6\n1.0\n0.000000 5.785888 0.000058\n5.946822 0.000000 0.000000\n0.000000 -2.892915 -5.010744\nNa P H N O\n2 2 6 2 6\ndirect\n-0.000000 0.493971 0.000001 Na\n0.000000 0.993971 -0.000001 Na\n0.666668 0.805124 0.333333 P\n0.333331 0.305124 0.666666 P\n0.154525 0.668248 0.505045 H\n0.350518 0.668248 0.845472 H\n0.494953 0.668248 0.649480 H\n0.505046 0.168248 0.350519 H\n0.649481 0.168248 0.154527 H\n0.845474 0.168248 0.494953 H\n0.666667 0.106775 0.333333 N\n0.333332 0.606775 0.666666 N\n0.147885 0.245195 0.773434 O\n0.773433 0.745195 0.625546 O\n0.852114 0.745194 0.226565 O\n0.374452 0.745195 0.147886 O\n0.226566 0.245195 0.374453 O\n0.625547 0.245195 0.852113 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
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"P",
"H",
"N",
"O"
],
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"density": 2.2921504011912304,
"density_atomic": 0.10440416912709476,
"volume": 172.40690817708617,
"volume_molar": 5.768103716882266,
"formula_full": "Na2 P2 H6 N2 O6",
"formula_reduced": "NaPH3NO3",
"formula_anonymous": "ABCD3E3",
"energy_above_hull": 2.777003138888889,
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},
{
"id": "jvasp-119322",
"created_at": "2022-09-04T14:38:50.788261Z",
"updated_at": "2022-09-04T14:38:50.788297Z",
"structure_string": "Li1 Mn1 P3 H1 O10\n1.0\n5.883186 0.173034 1.906492\n0.068207 5.885335 1.906492\n0.069843 0.071099 6.439344\nLi Mn P H O\n1 1 3 1 10\ndirect\n0.104693 -0.104694 0.500000 Li\n0.321287 0.678712 -0.000000 Mn\n0.798207 0.559586 0.087641 P\n0.417676 0.582324 0.499999 P\n0.440413 0.201793 0.912357 P\n0.770735 0.229265 -0.000000 H\n0.644694 0.672398 0.933819 O\n0.299924 0.990024 0.000676 O\n0.380667 0.757772 0.627296 O\n0.674006 0.596893 0.338636 O\n0.696898 0.165035 0.876490 O\n0.834965 0.303101 0.123509 O\n0.403106 0.325994 0.661363 O\n0.242228 0.619333 0.372703 O\n0.009975 0.700076 -0.000677 O\n0.327601 0.355305 0.066180 O\n",
"nsites": 16,
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"elements": [
"Li",
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"P",
"H",
"O"
],
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"density": 2.3692751967244305,
"density_atomic": 0.0722888214507208,
"volume": 221.33435957186245,
"volume_molar": 8.330666677288807,
"formula_full": "Li1 Mn1 P3 H1 O10",
"formula_reduced": "LiMnP3HO10",
"formula_anonymous": "ABCD3E10",
"energy_above_hull": 3.0358186713362065,
"spacegroup": 5
},
{
"id": "jvasp-48240",
"created_at": "2022-09-04T14:36:17.692197Z",
"updated_at": "2022-09-04T14:36:17.692221Z",
"structure_string": "Li1 V1 P3 H1 O10\n1.0\n4.659379 4.386331 0.094946\n-4.659379 4.386331 -0.094946\n-2.564361 0.000000 5.695354\nLi V P H O\n1 1 3 1 10\ndirect\n0.179685 0.179685 0.500000 Li\n0.655270 0.655270 -0.000000 V\n0.189225 0.548074 0.098343 P\n0.559890 0.559890 0.500000 P\n0.548074 0.189225 0.901656 P\n0.229971 0.229971 0.000000 H\n0.330886 0.652540 0.941731 O\n0.655216 0.968957 0.974625 O\n0.592943 0.705441 0.655588 O\n0.305180 0.581109 0.356960 O\n0.293559 0.184985 0.848292 O\n0.184985 0.293559 0.151707 O\n0.581109 0.305180 0.643039 O\n0.705441 0.592943 0.344411 O\n0.968957 0.655216 0.025374 O\n0.652540 0.330886 0.058269 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
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"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.203872842547956,
"density_atomic": 0.06810411162007532,
"volume": 234.9344205421456,
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"formula_anonymous": "ABCD3E10",
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{
"id": "jvasp-98108",
"created_at": "2022-09-04T14:36:02.150917Z",
"updated_at": "2022-09-04T14:36:02.150944Z",
"structure_string": "Rb2 Pr2 P6 H2 O20\n1.0\n6.835510 -0.006821 1.928812\n0.386454 7.367973 2.160738\n0.004015 0.011222 8.709748\nRb Pr P H O\n2 2 6 2 20\ndirect\n0.296887 0.303216 0.971959 Rb\n0.703113 0.696783 0.028041 Rb\n0.728551 0.633691 0.508658 Pr\n0.271449 0.366308 0.491342 Pr\n0.821856 0.298678 0.346198 P\n0.831685 0.227540 0.818437 P\n0.168315 0.772460 0.181564 P\n0.356882 0.964248 0.353510 P\n0.178144 0.701321 0.653802 P\n0.643119 0.035751 0.646491 P\n0.811589 0.186250 0.083338 H\n0.188411 0.813749 0.916662 H\n0.632557 0.421850 0.372298 O\n0.041743 0.640526 0.570818 O\n0.701803 0.394163 0.766786 O\n0.298197 0.605836 0.233214 O\n0.905994 0.288237 0.170918 O\n0.950290 0.749662 0.236271 O\n0.374739 0.166106 0.311513 O\n0.788279 0.064172 0.748582 O\n0.539002 0.843749 0.328904 O\n0.367443 0.578149 0.627703 O\n0.094006 0.711763 0.829082 O\n0.211721 0.935827 0.251418 O\n0.766766 0.091140 0.455624 O\n0.625261 0.833894 0.688488 O\n0.049710 0.250338 0.763729 O\n0.460998 0.156250 0.671096 O\n0.958257 0.359474 0.429182 O\n0.758324 0.133674 0.008200 O\n0.233234 0.908860 0.544376 O\n0.241675 0.866326 -0.008200 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
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"Pr",
"P",
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],
"chemical_system": "H-O-P-Pr-Rb",
"density": 3.6379407480103776,
"density_atomic": 0.07298189185473979,
"volume": 438.4649285838124,
"volume_molar": 8.251554744547082,
"formula_full": "Rb2 Pr2 P6 H2 O20",
"formula_reduced": "RbPrP3HO10",
"formula_anonymous": "ABCD3E10",
"energy_above_hull": 2.678368834375,
"spacegroup": 2
},
{
"id": "jvasp-48295",
"created_at": "2022-09-04T14:36:31.792529Z",
"updated_at": "2022-09-04T14:36:31.792549Z",
"structure_string": "Li1 Mn1 P3 H1 O10\n1.0\n4.660981 4.100991 -0.018650\n-4.660981 4.100991 0.018650\n-2.703889 0.000000 5.875068\nLi Mn P H O\n1 1 3 1 10\ndirect\n-0.110124 -0.110124 0.500000 Li\n0.679373 0.679373 -0.000000 Mn\n0.202683 0.560661 0.088634 P\n0.580768 0.580768 0.500000 P\n0.560661 0.202683 0.911366 P\n0.230922 0.230922 0.000000 H\n0.357236 0.673249 0.937732 O\n0.699550 0.990655 -0.001285 O\n0.618939 0.754574 0.628206 O\n0.326187 0.595520 0.339255 O\n0.305865 0.166869 0.877747 O\n0.166869 0.305865 0.122253 O\n0.595520 0.326187 0.660745 O\n0.754574 0.618939 0.371794 O\n0.990655 0.699550 0.001285 O\n0.673249 0.357236 0.062268 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
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],
"chemical_system": "H-Li-Mn-O-P",
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"density_atomic": 0.07136930075297902,
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"formula_full": "Li1 Mn1 P3 H1 O10",
"formula_reduced": "LiMnP3HO10",
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},
{
"id": "jvasp-96791",
"created_at": "2022-09-04T14:36:16.345077Z",
"updated_at": "2022-09-04T14:36:16.345106Z",
"structure_string": "H40 C12 N4 Cl4 O4\n1.0\n5.244877 0.000000 0.000000\n-0.000000 7.394971 0.000000\n0.000000 0.000000 14.130869\nH C N Cl O\n40 12 4 4 4\ndirect\n0.794246 0.872777 0.563376 H\n0.273800 0.916712 0.077813 H\n0.773800 0.416712 0.422187 H\n0.726201 0.416712 0.922187 H\n0.032643 0.465764 0.145456 H\n0.226200 0.916712 0.577813 H\n0.967357 0.534236 0.854544 H\n0.967357 0.965764 0.854544 H\n0.939939 0.750000 0.994820 H\n0.205754 0.127223 0.436624 H\n0.560062 0.750000 0.494820 H\n0.216262 0.911085 0.705533 H\n0.060062 0.250000 0.005180 H\n0.783738 0.411085 0.294467 H\n0.447700 0.250000 0.218286 H\n0.705755 0.872777 0.063376 H\n0.947700 0.750000 0.281714 H\n0.283738 0.911085 0.205533 H\n0.294246 0.127223 0.936624 H\n0.794246 0.627223 0.563376 H\n0.205754 0.372777 0.436624 H\n0.032643 0.034236 0.145456 H\n0.294246 0.372777 0.936624 H\n0.726201 0.083288 0.922187 H\n0.052301 0.250000 0.718286 H\n0.226200 0.583288 0.577813 H\n0.467357 0.465764 0.645456 H\n0.532643 0.534236 0.354544 H\n0.773800 0.083288 0.422187 H\n0.783738 0.088915 0.294467 H\n0.439939 0.250000 0.505180 H\n0.552301 0.750000 0.781714 H\n0.216262 0.588915 0.705533 H\n0.716263 0.088915 0.794467 H\n0.705755 0.627223 0.063376 H\n0.467357 0.034236 0.645456 H\n0.273800 0.583288 0.077813 H\n0.283738 0.588915 0.205533 H\n0.716263 0.411085 0.794467 H\n0.532643 0.965764 0.354544 H\n0.160179 0.916663 0.143076 C\n0.322054 0.250000 0.440983 C\n0.839821 0.416663 0.856924 C\n0.160179 0.583337 0.143076 C\n0.660179 0.416663 0.356924 C\n0.177947 0.250000 0.940983 C\n0.822054 0.750000 0.059017 C\n0.839821 0.083337 0.856924 C\n0.660179 0.083337 0.356924 C\n0.677947 0.750000 0.559017 C\n0.339821 0.583337 0.643076 C\n0.339821 0.916663 0.643076 C\n0.501924 0.750000 0.642108 N\n0.998077 0.750000 0.142108 N\n0.001924 0.250000 0.857892 N\n0.498076 0.250000 0.357892 N\n0.856736 0.250000 0.602798 Cl\n0.356736 0.750000 0.897202 Cl\n0.643265 0.250000 0.102798 Cl\n0.143265 0.750000 0.397202 Cl\n0.331689 0.250000 0.277010 O\n0.831689 0.750000 0.222990 O\n0.668312 0.750000 0.722990 O\n0.168311 0.250000 0.777010 O\n",
"nsites": 64,
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"elements": [
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],
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"density_atomic": 0.11677216188120904,
"volume": 548.0758339055712,
"volume_molar": 5.157171592083953,
"formula_full": "H40 C12 N4 Cl4 O4",
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"spacegroup": 62
},
{
"id": "jvasp-112867",
"created_at": "2022-09-04T14:38:42.814698Z",
"updated_at": "2022-09-04T14:38:42.814721Z",
"structure_string": "Ag2 H6 Br2 N2\n1.0\n5.884654 -0.000000 0.000000\n0.000000 4.212099 0.507468\n-0.000000 -0.105519 6.719163\nAg H Br N\n2 6 2 2\ndirect\n0.749999 0.342579 0.028909 Ag\n0.250000 0.657421 0.971091 Ag\n0.749999 0.381326 0.432013 H\n0.250000 0.618674 0.567987 H\n0.890778 0.692307 0.322374 H\n0.390778 0.307692 0.677626 H\n0.109221 0.307692 0.677626 H\n0.609221 0.692307 0.322374 H\n0.749999 0.979848 0.750205 Br\n0.250000 0.020151 0.249795 Br\n0.749999 0.551970 0.311770 N\n0.250000 0.448030 0.688229 N\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"H",
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],
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"density": 4.076235026525395,
"density_atomic": 0.07191602077080249,
"volume": 166.8612900350006,
"volume_molar": 8.373851466549656,
"formula_full": "Ag2 H6 Br2 N2",
"formula_reduced": "AgH3BrN",
"formula_anonymous": "ABCD3",
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"spacegroup": 11
},
{
"id": "jvasp-91497",
"created_at": "2022-09-04T14:35:43.425085Z",
"updated_at": "2022-09-04T14:35:43.425111Z",
"structure_string": "Ag4 Sb4 Pb4 S12\n1.0\n5.999341 0.043592 0.000000\n-0.243523 7.685208 0.000000\n0.000000 0.000000 12.795199\nAg Sb Pb S\n4 4 4 12\ndirect\n0.224889 0.883921 0.741598 Ag\n0.775111 0.116079 0.258402 Ag\n0.775111 0.616079 0.241598 Ag\n0.224889 0.383921 0.758402 Ag\n0.735219 0.635373 0.911481 Sb\n0.264781 0.864627 0.411480 Sb\n0.264781 0.364627 0.088520 Sb\n0.735219 0.135373 0.588520 Sb\n0.251802 0.853710 0.082847 Pb\n0.251802 0.353709 0.417153 Pb\n0.748199 0.646291 0.582847 Pb\n0.748198 0.146290 0.917153 Pb\n0.856741 0.360313 0.125339 S\n0.260605 0.648755 0.560354 S\n0.143259 0.139687 0.625339 S\n0.260604 0.148755 0.939646 S\n0.739396 0.351245 0.439646 S\n0.143259 0.639687 0.874661 S\n0.856741 0.860313 0.374661 S\n0.739396 0.851245 0.060354 S\n0.340210 0.637245 0.277251 S\n0.340210 0.137245 0.222749 S\n0.659790 0.862755 0.777251 S\n0.659790 0.362755 0.722749 S\n",
"nsites": 24,
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"elements": [
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],
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"density": 5.999968914821515,
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"volume": 590.0736217600719,
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"formula_full": "Ag4 Sb4 Pb4 S12",
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"formula_anonymous": "ABCD3",
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"spacegroup": 14
},
{
"id": "jvasp-112095",
"created_at": "2022-09-04T14:38:42.830791Z",
"updated_at": "2022-09-04T14:38:42.830819Z",
"structure_string": "H4 C12 S4 O4\n1.0\n3.945378 0.047210 -0.045973\n-1.545580 7.905218 -2.008017\n0.040405 0.141552 9.896256\nH C S O\n4 12 4 4\ndirect\n0.271001 0.557465 0.264412 H\n0.771036 0.057468 0.764418 H\n0.532110 0.760034 0.106233 H\n0.032159 0.260036 0.606241 H\n0.710128 0.692337 0.637900 C\n0.210135 0.192333 0.137901 C\n0.282744 0.077474 0.331688 C\n0.782722 0.577473 0.831686 C\n0.350043 0.346007 0.098135 C\n0.850050 0.846009 0.598136 C\n0.607067 0.534978 0.951959 C\n0.001644 0.123668 0.576320 C\n0.501610 0.623666 0.076315 C\n0.863771 0.015543 0.661525 C\n0.363745 0.515540 0.161520 C\n0.107088 0.034980 0.451961 C\n0.523013 0.320704 0.936742 S\n0.023013 0.820706 0.436742 S\n0.585691 0.513752 0.524124 S\n0.085704 0.013747 0.024127 S\n0.685570 0.708691 0.781879 O\n0.990284 0.496494 0.772736 O\n0.490305 0.996497 0.272739 O\n0.185586 0.208690 0.281880 O\n",
"nsites": 24,
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"elements": [
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],
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"volume": 310.51949254813917,
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"formula_full": "H4 C12 S4 O4",
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},
{
"id": "jvasp-85340",
"created_at": "2022-09-04T14:35:51.805413Z",
"updated_at": "2022-09-04T14:35:51.805438Z",
"structure_string": "K2 U2 Cu2 Se6\n1.0\n4.100152 0.000000 -0.000000\n-2.050077 7.180552 -0.000000\n0.000000 0.000000 10.658001\nK U Cu Se\n2 2 2 6\ndirect\n0.746465 0.492933 0.750000 K\n0.253533 0.507067 0.250000 K\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.533842 0.067685 0.250000 Cu\n0.466157 0.932314 0.750000 Cu\n0.932224 0.864450 0.250000 Se\n0.369876 0.739752 0.939754 Se\n0.630123 0.260248 0.060246 Se\n0.369876 0.739752 0.560246 Se\n0.630123 0.260248 0.439754 Se\n0.067774 0.135550 0.750000 Se\n",
"nsites": 12,
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"elements": [
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],
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"volume": 313.78598723608343,
"volume_molar": 15.747194863760482,
"formula_full": "K2 U2 Cu2 Se6",
"formula_reduced": "KUCuSe3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.439662425,
"spacegroup": 63
},
{
"id": "jvasp-11122",
"created_at": "2022-09-04T14:38:14.122766Z",
"updated_at": "2022-09-04T14:38:14.122792Z",
"structure_string": "Rb2 U2 Ag2 Se6\n1.0\n4.224023 0.000000 0.000000\n-2.112011 7.477188 -0.000000\n0.000000 0.000000 10.849419\nRb U Ag Se\n2 2 2 6\ndirect\n0.253611 0.507222 0.250000 Rb\n0.746389 0.492779 0.750000 Rb\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.456088 0.912177 0.750000 Ag\n0.543912 0.087824 0.250000 Ag\n0.372587 0.745174 0.539287 Se\n0.627413 0.254826 0.460713 Se\n0.627413 0.254826 0.039287 Se\n0.065306 0.130611 0.750000 Se\n0.934694 0.869389 0.250000 Se\n0.372587 0.745174 0.960713 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Rb",
"U",
"Ag",
"Se"
],
"chemical_system": "Ag-Rb-Se-U",
"density": 6.476549604437755,
"density_atomic": 0.03501952004739548,
"volume": 342.66603265148063,
"volume_molar": 17.19652568581644,
"formula_full": "Rb2 U2 Ag2 Se6",
"formula_reduced": "RbUAgSe3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.472508893333333,
"spacegroup": 63
}
]
}