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{
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"results": [
{
"id": "jvasp-112239",
"created_at": "2022-09-04T14:38:46.840021Z",
"updated_at": "2022-09-04T14:38:46.840043Z",
"structure_string": "H20 C16 O6\n1.0\n4.377441 0.000000 -0.504718\n0.000000 6.781809 0.000000\n0.567509 0.000000 11.856863\nH C O\n20 16 6\ndirect\n0.282558 0.006171 0.009545 H\n0.407437 0.669963 0.991595 H\n0.592563 0.169963 0.008404 H\n0.850701 0.873232 0.938980 H\n0.149299 0.373232 0.061019 H\n0.738526 0.626847 0.722768 H\n0.261474 0.126847 0.277231 H\n0.908244 0.215494 0.432894 H\n0.353767 0.044740 0.823025 H\n0.646233 0.544740 0.176975 H\n0.091756 0.715494 0.567105 H\n-0.048725 0.774129 0.371534 H\n0.048725 0.274129 0.628466 H\n0.554912 0.011003 0.127543 H\n0.445088 0.511003 0.872457 H\n0.466419 0.885609 0.388185 H\n0.717442 0.506171 0.990455 H\n0.215108 0.740473 0.214930 H\n0.784892 0.240473 0.785070 H\n0.533582 0.385609 0.611815 H\n0.123488 0.850883 0.615142 C\n0.569219 0.602944 0.936203 C\n0.430781 0.102944 0.063796 C\n0.760205 0.754773 0.884364 C\n0.239795 0.254773 0.115636 C\n0.830420 0.747808 0.775226 C\n0.169580 0.247807 0.224774 C\n0.876512 0.350883 0.384857 C\n0.711605 0.518624 0.421421 C\n0.979324 0.383958 0.279827 C\n0.147345 0.078535 0.768864 C\n0.852655 0.578535 0.231135 C\n0.244891 0.185622 0.662447 C\n0.755109 0.685622 0.337553 C\n0.288395 0.018624 0.578579 C\n0.020676 0.883958 0.720173 C\n0.044887 0.690220 0.163775 O\n0.562039 0.539769 0.506498 O\n0.437961 0.039769 0.493502 O\n0.496847 0.808482 0.317193 O\n0.503153 0.308482 0.682806 O\n0.955114 0.190220 0.836225 O\n",
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},
{
"id": "jvasp-11170",
"created_at": "2022-09-04T14:36:41.105620Z",
"updated_at": "2022-09-04T14:36:41.105650Z",
"structure_string": "Tl4 Si2 Se6\n1.0\n6.916449 0.011532 -0.013362\n-2.738696 -6.363452 0.096351\n-3.252108 1.379904 -8.061229\nTl Si Se\n4 2 6\ndirect\n0.742799 0.319480 0.104359 Tl\n0.257201 0.680521 0.895641 Tl\n0.887805 0.059618 0.668861 Tl\n0.112195 0.940382 0.331139 Tl\n0.431732 0.547345 0.318597 Si\n0.568267 0.452655 0.681403 Si\n0.764066 0.712663 0.909021 Se\n0.235934 0.287338 0.090979 Se\n0.521335 0.885832 0.271052 Se\n0.478665 0.114169 0.728948 Se\n0.234484 0.473455 0.494865 Se\n0.765516 0.526546 0.505135 Se\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.03390366805566239,
"volume": 353.944003353815,
"volume_molar": 17.762505077954884,
"formula_full": "Tl4 Si2 Se6",
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"formula_anonymous": "AB2C3",
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"spacegroup": 2
},
{
"id": "jvasp-60633",
"created_at": "2022-09-04T14:36:12.636066Z",
"updated_at": "2022-09-04T14:36:12.636080Z",
"structure_string": "Zn4 H8 Se4 O16\n1.0\n0.000000 4.820000 0.002194\n12.844979 0.000000 0.000000\n0.000000 -4.514998 -5.719510\nZn H Se O\n4 8 4 16\ndirect\n0.289259 0.270037 0.619048 Zn\n0.710741 0.770037 0.880953 Zn\n0.710742 0.729963 0.380953 Zn\n0.289259 0.229963 0.119047 Zn\n0.756810 0.106393 0.945993 H\n0.243190 0.606393 0.554007 H\n0.243190 0.893607 0.054007 H\n0.756810 0.393607 0.445993 H\n0.911344 0.126852 0.210817 H\n0.088657 0.626852 0.289184 H\n0.088656 0.873148 0.789184 H\n0.911344 0.373148 0.710817 H\n0.133151 0.595409 0.887637 Se\n0.866849 0.095409 0.612364 Se\n0.866849 0.404591 0.112363 Se\n0.133151 0.904591 0.387637 Se\n0.021752 0.891408 0.890352 O\n-0.021752 0.391408 0.609648 O\n0.534040 0.374624 0.123594 O\n0.465961 0.874624 0.376407 O\n0.465960 0.625376 0.876407 O\n0.534040 0.125376 0.623594 O\n0.775744 0.330790 0.876855 O\n0.224256 0.830790 0.623146 O\n0.775744 0.169210 0.376855 O\n0.215686 0.177428 0.827572 O\n0.784314 0.677428 0.672429 O\n0.784314 0.822572 0.172429 O\n0.215686 0.322572 0.327572 O\n0.021752 0.608592 0.390352 O\n0.224256 0.669210 0.123146 O\n-0.021752 0.108592 0.109648 O\n",
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"density_atomic": 0.09039966041848527,
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"formula_full": "Zn4 H8 Se4 O16",
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{
"id": "jvasp-97663",
"created_at": "2022-09-04T14:35:57.960144Z",
"updated_at": "2022-09-04T14:35:57.960153Z",
"structure_string": "H12 Cl4 O20\n1.0\n8.131565 0.000000 0.000000\n0.000000 5.966691 -0.000000\n0.000000 -0.000000 7.296064\nH Cl O\n12 4 20\ndirect\n0.091725 0.611582 0.177203 H\n0.591726 0.888418 0.322797 H\n0.908275 0.111582 0.822797 H\n0.408275 0.388418 0.677202 H\n0.908275 0.388418 0.822797 H\n0.408275 0.111582 0.677202 H\n0.091725 0.888418 0.177203 H\n0.591726 0.611582 0.322797 H\n0.244538 0.750000 0.074505 H\n0.744539 0.750000 0.425494 H\n0.755462 0.250000 -0.074505 H\n0.255462 0.250000 0.574505 H\n0.565474 0.750000 0.815134 Cl\n0.065474 0.750000 0.684865 Cl\n0.934526 0.250000 0.315134 Cl\n0.434526 0.250000 0.184865 Cl\n0.060769 0.550351 0.805034 O\n0.665241 0.750000 0.322621 O\n0.165241 0.750000 0.177379 O\n0.439231 0.050351 0.305034 O\n-0.060769 0.449649 0.194965 O\n0.560769 0.550351 0.694965 O\n0.060769 0.949649 0.805034 O\n0.560769 0.949649 0.694965 O\n0.439231 0.449649 0.305034 O\n0.282791 0.250000 0.082743 O\n0.424081 0.750000 -0.062773 O\n-0.075920 0.750000 0.562773 O\n0.575920 0.250000 0.062773 O\n0.075920 0.250000 0.437227 O\n0.717209 0.750000 0.917256 O\n0.217209 0.750000 0.582743 O\n0.834760 0.250000 0.822620 O\n0.782792 0.250000 0.417256 O\n-0.060769 0.050351 0.194965 O\n0.334759 0.250000 0.677379 O\n",
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"formula_full": "H12 Cl4 O20",
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"spacegroup": 62
},
{
"id": "jvasp-34769",
"created_at": "2022-09-04T14:37:53.241723Z",
"updated_at": "2022-09-04T14:37:53.241745Z",
"structure_string": "Ba4 Cl8\n1.0\n4.733923 -0.000000 0.000000\n-0.000000 7.875217 0.000000\n0.000000 0.000000 9.497074\nBa Cl\n4 8\ndirect\n0.250000 0.748613 0.619052 Ba\n0.750000 0.251388 0.380947 Ba\n0.250000 0.248612 0.880947 Ba\n0.750000 0.751388 0.119052 Ba\n0.250000 0.530433 0.328487 Cl\n0.750000 0.469567 0.671513 Cl\n0.250000 0.030433 0.171513 Cl\n0.750000 0.969567 0.828486 Cl\n0.750000 0.856353 0.430796 Cl\n0.250000 0.143648 0.569203 Cl\n0.750000 0.356353 0.069203 Cl\n0.250000 0.643648 0.930796 Cl\n",
"nsites": 12,
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"density": 3.906475489124365,
"density_atomic": 0.03389281998404666,
"volume": 354.05729017675117,
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"formula_full": "Ba4 Cl8",
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"spacegroup": 62
},
{
"id": "jvasp-117009",
"created_at": "2022-09-04T14:38:48.034801Z",
"updated_at": "2022-09-04T14:38:48.034828Z",
"structure_string": "Na6 Zr2 Si4 O17\n1.0\n5.352367 0.030409 0.059377\n2.515399 4.724567 0.059377\n-0.058333 -0.035254 14.044758\nNa Zr Si O\n6 2 4 17\ndirect\n0.176911 0.176911 0.111254 Na\n0.823090 0.823091 0.888746 Na\n0.500720 0.500721 0.244004 Na\n0.499281 0.499282 0.755997 Na\n0.817187 0.817188 0.385415 Na\n0.182813 0.182814 0.614585 Na\n0.500000 0.500001 0.000000 Zr\n0.500000 0.500001 0.500000 Zr\n0.153666 0.153667 0.877374 Si\n0.846334 0.846335 0.122627 Si\n0.836952 0.836953 0.629519 Si\n0.163049 0.163049 0.370481 Si\n0.295472 0.295472 0.449083 O\n0.284825 0.284826 0.956221 O\n0.715175 0.715176 0.043779 O\n0.679648 0.188798 0.616778 O\n0.188797 0.679649 0.616778 O\n0.320353 0.811204 0.383222 O\n0.811203 0.320353 0.383222 O\n0.711085 0.190430 0.105578 O\n0.235367 0.235367 0.264080 O\n0.809571 0.288917 0.894423 O\n0.288916 0.809572 0.894423 O\n0.190430 0.711085 0.105578 O\n0.704529 0.704530 0.550917 O\n0.225249 0.225250 0.770032 O\n0.774751 0.774752 0.229969 O\n0.764633 0.764635 0.735920 O\n0.000000 0.000000 0.500000 O\n",
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"formula_full": "Na6 Zr2 Si4 O17",
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{
"id": "jvasp-50820",
"created_at": "2022-09-04T14:35:48.906618Z",
"updated_at": "2022-09-04T14:35:48.906647Z",
"structure_string": "Li12 Bi4 O12\n1.0\n7.074850 -0.000000 0.000000\n0.000000 7.074850 0.000000\n-0.000000 0.000000 7.074850\nLi Bi O\n12 4 12\ndirect\n0.979388 0.979388 0.979388 Li\n0.243236 0.256764 0.743236 Li\n0.243686 0.743686 0.756314 Li\n0.256314 0.256314 0.256314 Li\n0.256764 0.743236 0.243236 Li\n0.520612 0.020612 0.479388 Li\n0.479388 0.520612 0.020612 Li\n0.743236 0.243236 0.256764 Li\n0.743686 0.756314 0.243686 Li\n0.756314 0.243686 0.743686 Li\n0.756764 0.756764 0.756764 Li\n0.020612 0.479388 0.520612 Li\n0.963043 0.463043 0.036957 Bi\n0.536957 0.536957 0.536957 Bi\n0.463043 0.036957 0.963043 Bi\n0.036957 0.963043 0.463043 Bi\n0.997424 0.256576 0.377442 O\n0.122558 0.002576 0.756576 O\n0.256576 0.377442 0.997424 O\n0.243424 0.622558 0.497424 O\n0.377442 0.997424 0.256576 O\n0.502576 0.743424 0.877442 O\n0.497424 0.243424 0.622558 O\n0.622558 0.497424 0.243424 O\n0.756576 0.122558 0.002576 O\n0.743424 0.877442 0.502576 O\n0.877442 0.502576 0.743424 O\n0.002576 0.756576 0.122558 O\n",
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"volume": 354.1210223213091,
"volume_molar": 7.6163094374786615,
"formula_full": "Li12 Bi4 O12",
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"spacegroup": 198
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{
"id": "jvasp-116593",
"created_at": "2022-09-04T14:38:43.257539Z",
"updated_at": "2022-09-04T14:38:43.257558Z",
"structure_string": "Sb4 Se4 Br4\n1.0\n4.053773 -0.000000 0.000000\n0.000000 8.433189 0.000000\n0.000000 -0.000000 10.358953\nSb Se Br\n4 4 4\ndirect\n0.250000 0.619874 0.635635 Sb\n0.750000 0.380126 0.364365 Sb\n0.750000 0.880126 0.135635 Sb\n0.250000 0.119874 0.864365 Sb\n0.250000 0.822113 0.953561 Se\n0.750000 0.177888 0.046438 Se\n0.750000 0.677888 0.453561 Se\n0.250000 0.322113 0.546438 Se\n0.250000 0.520575 0.182635 Br\n0.750000 0.479425 0.817364 Br\n0.750000 0.979425 0.682635 Br\n0.250000 0.020575 0.317364 Br\n",
"nsites": 12,
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"elements": [
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],
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"volume": 354.1335899280608,
"volume_molar": 17.772019386590838,
"formula_full": "Sb4 Se4 Br4",
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"formula_anonymous": "ABC",
"energy_above_hull": 0.7032345238888891,
"spacegroup": 62
},
{
"id": "jvasp-95306",
"created_at": "2022-09-04T14:36:17.310342Z",
"updated_at": "2022-09-04T14:36:17.310367Z",
"structure_string": "Ba4 Sr2 U2 O12\n1.0\n6.289890 0.000000 -0.025304\n0.000000 6.334720 0.000000\n0.001489 0.000000 8.888867\nBa Sr U O\n4 2 2 12\ndirect\n0.491512 0.533882 0.249210 Ba\n0.008488 0.033882 0.250790 Ba\n0.991512 0.966118 0.749210 Ba\n0.508488 0.466118 0.750791 Ba\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 U\n0.000000 0.500000 0.000000 U\n0.689517 0.733965 0.551050 O\n0.810483 0.233965 0.948951 O\n0.912750 0.471134 0.227452 O\n0.265134 0.307706 0.042686 O\n0.234866 0.807706 0.457314 O\n0.734866 0.692294 0.957314 O\n0.765134 0.192294 0.542687 O\n0.412750 0.028866 0.727452 O\n0.087250 0.528866 0.772549 O\n0.587250 0.971134 0.272549 O\n0.189517 0.766035 0.051050 O\n0.310483 0.266035 0.448951 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 354.17440635069875,
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"formula_full": "Ba4 Sr2 U2 O12",
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"spacegroup": 14
},
{
"id": "jvasp-110699",
"created_at": "2022-09-04T14:38:38.635170Z",
"updated_at": "2022-09-04T14:38:38.635194Z",
"structure_string": "Rb2 In1 Hg1 Br6\n1.0\n6.877788 -0.000000 3.970893\n2.292596 6.484441 3.970893\n-0.000000 -0.000000 7.941786\nRb In Hg Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n0.756230 0.243770 0.243770 Br\n0.243770 0.243770 0.756230 Br\n0.243771 0.756230 0.756230 Br\n0.243771 0.756230 0.243770 Br\n0.756230 0.243770 0.756230 Br\n0.756231 0.756230 0.243769 Br\n",
"nsites": 10,
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],
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},
{
"id": "jvasp-41954",
"created_at": "2022-09-04T14:37:44.421238Z",
"updated_at": "2022-09-04T14:37:44.421259Z",
"structure_string": "Sr6 Co2 C6 N6\n1.0\n4.352990 -7.539598 -0.000000\n4.352990 7.539599 -0.000000\n0.000000 0.000000 5.396037\nSr Co C N\n6 2 6 6\ndirect\n0.370559 0.306741 0.750000 Sr\n0.693259 0.063818 0.750000 Sr\n0.306741 0.936182 0.250000 Sr\n0.629441 0.693259 0.250000 Sr\n0.936182 0.629441 0.750000 Sr\n0.063818 0.370559 0.250000 Sr\n0.333333 0.666667 0.750000 Co\n0.666667 0.333333 0.250000 Co\n0.695162 0.146957 0.250000 C\n0.304839 0.853043 0.750000 C\n0.853043 0.548205 0.250000 C\n0.548205 0.695161 0.750000 C\n0.146957 0.451795 0.750000 C\n0.451795 0.304839 0.250000 C\n0.977965 0.703594 0.250000 N\n0.022035 0.296406 0.750000 N\n0.703594 0.725629 0.750000 N\n0.296406 0.274371 0.250000 N\n0.725629 0.022035 0.250000 N\n0.274371 0.977965 0.750000 N\n",
"nsites": 20,
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{
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"created_at": "2022-09-04T14:37:47.749297Z",
"updated_at": "2022-09-04T14:37:47.749315Z",
"structure_string": "Nd4 Sn2 S10\n1.0\n3.963257 0.000000 0.000000\n0.000000 7.851101 -0.000000\n0.000000 0.000000 11.383137\nNd Sn S\n4 2 10\ndirect\n0.500000 0.444403 0.171064 Nd\n0.500000 0.055597 0.671064 Nd\n0.500000 0.944402 0.328936 Nd\n0.500000 0.555597 0.828937 Nd\n0.000000 0.000000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.500000 0.183091 0.918810 S\n0.000000 0.658683 0.299880 S\n0.500000 0.816909 0.081190 S\n0.000000 0.841317 0.799880 S\n0.500000 0.316909 0.418810 S\n0.000000 0.158683 0.200120 S\n0.000000 0.341317 0.700120 S\n0.500000 0.683091 0.581191 S\n0.000000 0.000000 0.500000 S\n0.000000 0.500000 0.000000 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Nd",
"Sn",
"S"
],
"chemical_system": "Nd-S-Sn",
"density": 5.321263151343293,
"density_atomic": 0.0451726137513841,
"volume": 354.19690540952496,
"volume_molar": 13.33139763207853,
"formula_full": "Nd4 Sn2 S10",
"formula_reduced": "Nd2SnS5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 1.7178180875,
"spacegroup": 55
}
]
}