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{
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{
"id": "jvasp-42243",
"created_at": "2022-09-04T14:35:58.197918Z",
"updated_at": "2022-09-04T14:35:58.197934Z",
"structure_string": "Li4 V2 P4 H2 O16\n1.0\n0.000000 4.839198 -0.001527\n8.021948 0.000000 0.000000\n0.000000 -1.848052 -7.298353\nLi V P H O\n4 2 4 2 16\ndirect\n0.371451 0.634205 0.909090 Li\n0.628550 0.134205 0.090910 Li\n0.860136 0.865062 0.409765 Li\n0.139865 0.365061 0.590235 Li\n0.749037 0.499939 0.253304 V\n0.250964 -0.000061 0.746696 V\n0.884430 0.844797 0.012287 P\n0.115570 0.344796 0.987713 P\n0.382768 0.651816 0.517632 P\n0.617232 0.151816 0.482368 P\n0.775092 0.489633 0.760385 H\n0.224908 0.989633 0.239615 H\n0.888570 0.322107 0.097813 O\n0.111431 0.822107 0.902187 O\n0.987238 0.437486 0.800727 O\n0.863718 0.041710 0.592468 O\n0.736663 0.322299 0.442063 O\n0.012762 0.937486 0.199273 O\n0.607199 0.675482 0.403270 O\n0.263338 0.822299 0.557937 O\n0.766849 0.677970 0.061082 O\n0.639806 0.957762 0.909541 O\n0.505551 0.559834 0.699912 O\n0.392801 0.175482 0.596730 O\n0.233152 0.177970 0.938918 O\n0.360195 0.457762 0.090459 O\n0.494450 0.059834 0.300088 O\n0.136283 0.541710 0.407532 O\n",
"nsites": 28,
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],
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"density": 2.997940215866064,
"density_atomic": 0.09882008710914612,
"volume": 283.34320297728726,
"volume_molar": 6.094045184708839,
"formula_full": "Li4 V2 P4 H2 O16",
"formula_reduced": "Li2VP2HO8",
"formula_anonymous": "ABC2D2E8",
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{
"id": "jvasp-98782",
"created_at": "2022-09-04T14:35:51.563034Z",
"updated_at": "2022-09-04T14:35:51.563054Z",
"structure_string": "Ba6 Nb2 Ir1 Cl2 O12\n1.0\n5.983886 -0.000000 -0.000000\n-2.991943 5.182197 0.000000\n-0.000000 0.000000 15.015355\nBa Nb Ir Cl O\n6 2 1 2 12\ndirect\n0.333334 0.666667 0.366378 Ba\n0.333334 0.666667 0.790653 Ba\n0.666668 0.333333 0.633622 Ba\n0.666668 0.333333 0.928517 Ba\n0.333334 0.666667 0.071483 Ba\n0.666668 0.333333 0.209347 Ba\n0.000000 0.000000 0.813913 Nb\n0.000000 0.000000 0.186087 Nb\n0.000000 0.000000 0.000000 Ir\n0.666668 0.333333 0.419673 Cl\n0.333334 0.666667 0.580328 Cl\n0.689207 0.844603 0.917129 O\n0.844604 0.155397 0.082872 O\n0.310795 0.155397 0.082872 O\n0.163971 0.836030 0.242406 O\n0.844604 0.689206 0.082872 O\n0.155397 0.310794 0.917129 O\n0.836030 0.672059 0.757594 O\n0.163971 0.327942 0.242406 O\n0.327942 0.163971 0.757594 O\n0.672060 0.836030 0.242406 O\n0.836030 0.163971 0.757594 O\n0.155398 0.844603 0.917129 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
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"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Ir-Nb-O",
"density": 5.224219834136885,
"density_atomic": 0.04939636623122574,
"volume": 465.6212947393007,
"volume_molar": 12.19146512075442,
"formula_full": "Ba6 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6Nb2Ir(ClO6)2",
"formula_anonymous": "AB2C2D6E12",
"energy_above_hull": 2.2763185154347827,
"spacegroup": 164
},
{
"id": "jvasp-89538",
"created_at": "2022-09-04T14:36:02.030186Z",
"updated_at": "2022-09-04T14:36:02.030214Z",
"structure_string": "Hg2 H16 C4 Br6 N2\n1.0\n6.400658 0.000000 0.000000\n0.000000 6.729570 -0.780066\n0.000000 0.073447 10.163604\nHg H C Br N\n2 16 4 6 2\ndirect\n0.750000 0.570962 0.138210 Hg\n0.250000 0.429039 0.861789 Hg\n0.616984 0.979128 0.826122 H\n0.889523 0.155558 0.610161 H\n0.116984 0.020872 0.173877 H\n0.610477 0.155558 0.610161 H\n0.250000 0.232933 0.170780 H\n0.611076 0.780584 0.612687 H\n0.388925 0.219416 0.387312 H\n0.250000 0.964209 0.527552 H\n0.750000 0.767067 0.829219 H\n0.750000 0.035791 0.472447 H\n0.888925 0.780584 0.612687 H\n0.383016 0.020872 0.173877 H\n0.883016 0.979128 0.826122 H\n0.110477 0.844442 0.389838 H\n0.389523 0.844442 0.389838 H\n0.111075 0.219416 0.387312 H\n0.750000 0.065843 0.581095 C\n0.250000 0.934157 0.418905 C\n0.250000 0.129584 0.358706 C\n0.750000 0.870417 0.641293 C\n0.750000 0.432509 0.886648 Br\n0.750000 0.971109 0.131153 Br\n0.250000 0.567492 0.113351 Br\n0.750000 0.480005 0.372121 Br\n0.250000 0.519995 0.627878 Br\n0.250000 0.028891 0.868846 Br\n0.250000 0.097211 0.210075 N\n0.750000 0.902790 0.789924 N\n",
"nsites": 30,
"nelements": 5,
"elements": [
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"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-Hg-N",
"density": 3.686749659318177,
"density_atomic": 0.06846962364443232,
"volume": 438.15050241537995,
"volume_molar": 8.795346665367127,
"formula_full": "Hg2 H16 C4 Br6 N2",
"formula_reduced": "HgH8C2Br3N",
"formula_anonymous": "ABC2D3E8",
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"spacegroup": 11
},
{
"id": "jvasp-85430",
"created_at": "2022-09-04T14:35:58.392292Z",
"updated_at": "2022-09-04T14:35:58.392313Z",
"structure_string": "Ba1 Lu1 Fe1 Cu1 O5\n1.0\n3.861864 0.000000 0.000000\n0.000000 3.861864 0.000000\n0.000000 0.000000 7.640089\nBa Lu Fe Cu O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.993037 Ba\n0.000000 0.000000 0.521035 Lu\n0.499999 0.499999 0.285351 Fe\n0.499999 0.499999 0.720337 Cu\n0.499999 0.499999 0.042375 O\n0.499999 0.000000 0.697702 O\n0.499999 0.000000 0.341231 O\n0.000000 0.499999 0.697702 O\n0.000000 0.499999 0.341231 O\n",
"nsites": 9,
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"elements": [
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"Lu",
"Fe",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Fe-Lu-O",
"density": 7.456875089349333,
"density_atomic": 0.07898600359204769,
"volume": 113.9442381017758,
"volume_molar": 7.624313784887211,
"formula_full": "Ba1 Lu1 Fe1 Cu1 O5",
"formula_reduced": "BaLuFeCuO5",
"formula_anonymous": "ABCDE5",
"energy_above_hull": 1.8649816855555552,
"spacegroup": 99
},
{
"id": "jvasp-98415",
"created_at": "2022-09-04T14:35:54.745857Z",
"updated_at": "2022-09-04T14:35:54.745881Z",
"structure_string": "K2 Al2 H4 C2 O10\n1.0\n3.099975 5.997269 -0.000000\n-3.099975 5.997269 -0.000000\n0.000000 0.000000 5.668112\nK Al H C O\n2 2 4 2 10\ndirect\n0.341492 0.341492 0.750000 K\n0.658509 0.658509 0.250000 K\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.213875 0.625580 0.250000 H\n0.374420 0.786125 0.750000 H\n0.786125 0.374420 0.750000 H\n0.625580 0.213875 0.250000 H\n0.786864 0.786864 0.750000 C\n0.213136 0.213136 0.250000 C\n0.320126 0.320126 0.250000 O\n0.784159 0.190317 0.250000 O\n0.809683 0.215841 0.750000 O\n0.215841 0.809683 0.750000 O\n0.190317 0.784159 0.250000 O\n0.159490 0.159490 0.450545 O\n0.840510 0.840510 0.549454 O\n0.159490 0.159490 0.049454 O\n0.840510 0.840510 0.950545 O\n0.679874 0.679874 0.750000 O\n",
"nsites": 20,
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"elements": [
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"Al",
"H",
"C",
"O"
],
"chemical_system": "Al-C-H-K-O",
"density": 2.5228972252015205,
"density_atomic": 0.09489642601814773,
"volume": 210.75609313437428,
"volume_molar": 6.346014294414358,
"formula_full": "K2 Al2 H4 C2 O10",
"formula_reduced": "KAlH2CO5",
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},
{
"id": "jvasp-98619",
"created_at": "2022-09-04T14:35:51.689086Z",
"updated_at": "2022-09-04T14:35:51.689110Z",
"structure_string": "Sb4 Ru2 C12 O12 F24\n1.0\n8.058036 -0.000000 -0.000000\n-0.000000 8.058036 0.000000\n-0.000000 -0.000000 12.135168\nSb Ru C O F\n4 2 12 12 24\ndirect\n0.000000 0.500000 0.250000 Sb\n0.000000 0.500000 0.750000 Sb\n0.500000 0.000000 0.750000 Sb\n0.500000 0.000000 0.250000 Sb\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.785784 0.869256 0.000000 C\n0.285784 0.630744 0.500000 C\n0.714216 0.369256 0.500000 C\n0.630744 0.714216 0.500000 C\n0.869256 0.214216 0.000000 C\n0.130744 0.785784 0.000000 C\n0.000000 0.000000 0.833919 C\n0.500000 0.500000 0.333919 C\n0.500000 0.500000 0.666081 C\n0.000000 0.000000 0.166081 C\n0.369256 0.285784 0.500000 C\n0.214216 0.130744 0.000000 C\n0.500000 0.500000 0.759600 O\n0.703522 0.834640 0.500000 O\n0.000000 0.000000 0.740400 O\n0.000000 0.000000 0.259600 O\n0.500000 0.500000 0.240400 O\n0.296479 0.165360 0.500000 O\n0.165360 0.703522 0.500000 O\n0.834640 0.296479 0.500000 O\n0.203521 0.665361 0.000000 O\n0.796479 0.334640 0.000000 O\n0.334640 0.203521 0.000000 O\n0.665361 0.796479 0.000000 O\n0.888177 0.624101 0.863133 F\n0.667908 0.832093 0.250000 F\n0.332093 0.167908 0.250000 F\n0.611824 0.124101 0.636867 F\n0.388177 0.875900 0.636867 F\n0.624101 0.111824 0.863133 F\n0.124101 0.388177 0.636867 F\n0.875900 0.611824 0.636867 F\n0.111824 0.375900 0.863133 F\n0.888177 0.624101 0.136867 F\n0.832093 0.332093 0.250000 F\n0.611824 0.124101 0.363133 F\n0.375900 0.888177 0.136867 F\n0.875900 0.611824 0.363133 F\n0.124101 0.388177 0.363133 F\n0.111824 0.375900 0.136867 F\n0.624101 0.111824 0.136867 F\n0.667908 0.832093 0.750000 F\n0.167908 0.667908 0.750000 F\n0.388177 0.875900 0.363133 F\n0.167908 0.667908 0.250000 F\n0.332093 0.167908 0.750000 F\n0.375900 0.888177 0.863133 F\n0.832093 0.332093 0.750000 F\n",
"nsites": 54,
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"elements": [
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],
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"density": 3.1215984506010837,
"density_atomic": 0.0685313930834859,
"volume": 787.9600511581086,
"volume_molar": 8.787419150612836,
"formula_full": "Sb4 Ru2 C12 O12 F24",
"formula_reduced": "Sb2RuC6(OF2)6",
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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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"C",
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],
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"density": 4.016672103646434,
"density_atomic": 0.0707612040779383,
"volume": 226.11260235731953,
"volume_molar": 8.510511993785538,
"formula_full": "H6 Au2 C4 N2 Cl2",
"formula_reduced": "H3AuC2NCl",
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{
"id": "jvasp-12124",
"created_at": "2022-09-04T14:35:55.010112Z",
"updated_at": "2022-09-04T14:35:55.010127Z",
"structure_string": "Zn1 Cu3 H6 Cl2 O6\n1.0\n6.323010 -0.000000 -0.000000\n-3.161505 5.475886 0.000000\n-0.000000 -0.000000 5.723304\nZn Cu H Cl O\n1 3 6 2 6\ndirect\n0.000000 0.000000 0.500000 Zn\n0.000001 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500001 0.500000 0.500000 Cu\n0.800980 0.601960 0.174755 H\n0.601961 0.800980 0.825245 H\n0.199021 0.398040 0.825245 H\n0.800980 0.199021 0.174755 H\n0.199021 0.800980 0.825245 H\n0.398040 0.199021 0.174755 H\n0.333334 0.666667 0.121531 Cl\n0.666667 0.333333 0.878468 Cl\n0.822969 0.645937 0.342810 O\n0.645937 0.822969 0.657190 O\n0.822968 0.177032 0.342810 O\n0.354064 0.177032 0.342810 O\n0.177033 0.822969 0.657190 O\n0.177032 0.354064 0.657190 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.594829621979597,
"density_atomic": 0.09083378756801681,
"volume": 198.1641466455586,
"volume_molar": 6.629846581582421,
"formula_full": "Zn1 Cu3 H6 Cl2 O6",
"formula_reduced": "ZnCu3H6(ClO3)2",
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"spacegroup": 164
},
{
"id": "jvasp-96514",
"created_at": "2022-09-04T14:36:02.819547Z",
"updated_at": "2022-09-04T14:36:02.819575Z",
"structure_string": "Cd1 Hg1 C4 S4 N4\n1.0\n3.920907 0.000195 1.026084\n1.960836 8.190248 0.513003\n-0.111170 -0.000038 8.437556\nCd Hg C S N\n1 1 4 4 4\ndirect\n0.750066 0.499964 0.499935 Cd\n-0.000036 0.000009 0.000015 Hg\n0.117273 0.647466 0.828952 C\n0.235501 0.171047 0.647469 C\n0.593473 0.352534 0.171054 C\n0.053757 0.828965 0.352513 C\n0.165691 0.998397 0.284635 S\n0.449291 0.001787 0.715493 S\n0.835687 0.715417 0.998323 S\n0.549127 0.284605 0.001742 S\n0.975180 0.707087 0.403012 N\n0.317878 0.596891 0.707128 N\n0.085286 0.292798 0.596872 N\n0.621836 0.403035 0.292855 N\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.3305733486291405,
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"volume": 271.88795163005136,
"volume_molar": 11.69533939760172,
"formula_full": "Cd1 Hg1 C4 S4 N4",
"formula_reduced": "CdHgC4(SN)4",
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{
"id": "jvasp-98068",
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