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{
"id": "jvasp-98330",
"created_at": "2022-09-04T14:35:52.279831Z",
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"structure_string": "Ca4 Al2 H22 C1 O20\n1.0\n5.706138 0.013519 0.748200\n0.857457 7.597689 3.467082\n0.061282 -0.088358 9.700647\nCa Al H C O\n4 2 22 1 20\ndirect\n0.523471 0.117126 0.802988 Ca\n0.481223 0.883980 0.196058 Ca\n0.016522 0.619706 0.310569 Ca\n0.978684 0.378706 0.698460 Ca\n0.003949 0.997270 0.000696 Al\n0.495803 0.502730 0.504932 Al\n0.234570 0.997434 0.476865 H\n0.969964 0.973790 0.537771 H\n0.219584 0.502545 0.037017 H\n0.856936 0.526281 0.930998 H\n0.062202 0.632308 0.820861 H\n0.557210 0.140475 0.318995 H\n0.287388 0.213274 0.271915 H\n0.447797 0.863608 0.677218 H\n0.701750 0.784794 0.735292 H\n0.465601 0.482848 0.777063 H\n0.487677 0.506568 0.994526 H\n0.032005 0.011895 0.731286 H\n0.520647 0.512002 0.235197 H\n0.826829 0.735243 0.007110 H\n0.324418 0.774425 0.965523 H\n0.685149 0.217824 0.042138 H\n0.187649 0.257768 0.997193 H\n0.657825 0.771619 0.499202 H\n0.817091 0.288800 0.456942 H\n0.168544 0.722131 0.542015 H\n0.979296 0.001555 0.259447 H\n0.341435 0.237755 0.501986 H\n0.879638 0.323945 0.202206 C\n0.739956 0.407023 0.093889 O\n0.430565 0.571390 0.296795 O\n0.131176 0.929851 0.568200 O\n0.336158 0.560252 0.949551 O\n0.903870 0.602343 0.821632 O\n0.396450 0.104062 0.320554 O\n0.605775 0.894986 0.674319 O\n0.563158 0.431832 0.711368 O\n0.936184 0.065856 0.795615 O\n0.692067 0.111737 0.022232 O\n0.185322 0.610114 0.529947 O\n0.806002 0.390762 0.483307 O\n0.644255 0.717343 0.429330 O\n0.348863 0.287732 0.575669 O\n0.315231 0.887411 0.975031 O\n0.853115 0.784538 0.077833 O\n0.154567 0.211028 0.926160 O\n0.079149 0.383700 0.195912 O\n0.067250 0.929713 0.207185 O\n0.821989 0.184826 0.315963 O\n",
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{
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"updated_at": "2022-09-04T14:37:34.133963Z",
"structure_string": "Te7 Mo6 S5\n1.0\n-1.873862 -2.849220 0.000023\n6.389491 -6.243303 0.081980\n-1.386872 2.953060 14.079585\nTe Mo S\n7 6 5\ndirect\n0.471410 0.173011 0.115842 Te\n0.906232 0.579543 0.391997 Te\n0.102133 0.413907 0.618153 Te\n0.517850 0.844865 0.880573 Te\n0.147844 0.819435 0.115124 Te\n0.425978 0.767387 0.619346 Te\n0.193893 0.495624 0.883398 Te\n0.303061 0.650099 0.256228 Mo\n0.705746 0.339439 0.750916 Mo\n0.633369 0.981020 0.247768 Mo\n0.032420 0.685154 0.749971 Mo\n0.970013 0.314925 0.254977 Mo\n0.358753 0.032987 0.750505 Mo\n0.222696 0.908538 0.353922 S\n0.563756 0.228447 0.355977 S\n0.848909 0.161816 0.859651 S\n0.823388 0.507526 0.154290 S\n0.772534 0.096276 0.641357 S\n",
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{
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"created_at": "2022-09-04T14:38:34.823090Z",
"updated_at": "2022-09-04T14:38:34.823117Z",
"structure_string": "Pr1 Sb12 Os4\n1.0\n7.715208 -0.000000 -2.727737\n-3.857604 6.681566 -2.727737\n0.000000 0.000000 8.183213\nPr Sb Os\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.504703 0.843514 0.661188 Sb\n0.661189 0.504702 0.843513 Sb\n0.843514 0.338812 0.182326 Sb\n0.661189 0.817674 0.156486 Sb\n0.338812 0.182327 0.843513 Sb\n0.843515 0.661189 0.504702 Sb\n0.495298 0.156486 0.338812 Sb\n0.338812 0.495298 0.156486 Sb\n0.156486 0.338812 0.495298 Sb\n0.817674 0.156486 0.661188 Sb\n0.182327 0.843514 0.338812 Sb\n0.156487 0.661189 0.817673 Sb\n0.500001 0.500000 0.500000 Os\n-0.000000 -0.000000 0.500000 Os\n0.000000 0.500000 0.000000 Os\n0.500000 0.000000 -0.000000 Os\n",
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{
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"updated_at": "2022-09-04T14:38:41.872993Z",
"structure_string": "Ti1 Nb6 Tl2 O18\n1.0\n7.662107 -0.003401 0.009056\n3.833983 6.633889 0.009056\n-0.009861 -0.005687 8.299046\nTi Nb Tl O\n1 6 2 18\ndirect\n0.997173 0.002827 0.500001 Ti\n0.332308 0.835253 0.847313 Nb\n0.829631 0.337928 0.847307 Nb\n0.829627 0.835251 0.847306 Nb\n0.662072 0.170370 0.152694 Nb\n0.164747 0.667692 0.152689 Nb\n0.164748 0.170373 0.152695 Nb\n0.330509 0.336071 0.713494 Tl\n0.663929 0.669491 0.286508 Tl\n0.756572 0.123113 0.363814 O\n0.283759 0.859529 0.102180 O\n0.140482 0.146124 0.897808 O\n0.140471 0.716241 0.897822 O\n0.710622 0.146099 0.897804 O\n0.117492 0.123087 0.363802 O\n0.117465 0.762260 0.363786 O\n0.876913 0.882508 0.636200 O\n0.446616 0.103949 0.160765 O\n0.237740 0.882535 0.636216 O\n0.446611 0.452243 0.160790 O\n0.853900 0.289378 0.102197 O\n0.098298 0.452255 0.160851 O\n0.547758 0.553389 0.839211 O\n0.547745 0.901702 0.839151 O\n0.896051 0.553384 0.839236 O\n0.876888 0.243428 0.636188 O\n0.853875 0.859518 0.102193 O\n",
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{
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"updated_at": "2022-09-04T14:37:52.241393Z",
"structure_string": "Ag4 Te4 N4 O20\n1.0\n5.373362 -0.000000 0.000000\n0.000000 5.569491 0.000000\n0.000000 0.000000 14.100129\nAg Te N O\n4 4 4 20\ndirect\n0.250000 0.500000 0.613787 Ag\n0.750000 0.500000 0.386213 Ag\n0.250000 0.000000 0.113787 Ag\n0.750000 0.000000 0.886213 Ag\n0.750000 0.000000 0.564055 Te\n0.250000 0.000000 0.435945 Te\n0.250000 0.500000 0.935945 Te\n0.750000 0.500000 0.064055 Te\n0.250000 0.500000 0.255472 N\n0.250000 0.000000 0.755472 N\n0.750000 0.500000 0.744528 N\n0.750000 0.000000 0.244528 N\n0.609168 0.355735 0.788473 O\n0.437225 0.207390 0.523015 O\n0.437225 0.292610 0.023015 O\n0.062774 0.792610 0.523015 O\n0.250000 0.000000 0.846330 O\n0.890831 0.644264 0.788473 O\n0.750000 0.000000 0.153670 O\n0.062774 0.707389 0.023015 O\n0.250000 0.500000 0.346330 O\n0.390831 0.644264 0.211527 O\n0.609168 0.144264 0.288473 O\n0.390831 0.855735 0.711527 O\n0.109169 0.355735 0.211527 O\n0.562774 0.707389 0.976985 O\n0.562774 0.792610 0.476985 O\n0.890831 0.855735 0.288473 O\n0.109169 0.144264 0.711527 O\n0.937225 0.292610 0.976985 O\n0.750000 0.500000 0.653670 O\n0.937225 0.207390 0.476985 O\n",
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{
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"created_at": "2022-09-04T14:37:09.241268Z",
"updated_at": "2022-09-04T14:37:09.241281Z",
"structure_string": "Sr4 Al6 Te1 O12\n1.0\n7.716888 0.000000 -2.728332\n-3.858445 6.683021 -2.728332\n0.000000 0.000000 8.184996\nSr Al Te O\n4 6 1 12\ndirect\n0.408448 0.408448 0.408449 Sr\n0.591552 -0.000000 0.000000 Sr\n-0.000000 -0.000000 0.591552 Sr\n0.000000 0.591552 0.000000 Sr\n0.750000 0.500000 0.250001 Al\n0.250000 0.500000 0.750001 Al\n0.750000 0.250000 0.500001 Al\n0.250000 0.750000 0.500001 Al\n0.500000 0.750000 0.250001 Al\n0.500000 0.250000 0.750001 Al\n0.000000 0.000000 0.000000 Te\n0.305102 0.688273 0.305102 O\n0.000000 0.694898 0.383172 O\n0.694899 0.383172 0.000000 O\n0.383172 0.694898 0.000000 O\n0.616829 0.616828 0.311727 O\n0.383172 -0.000000 0.694899 O\n0.000000 0.383172 0.694899 O\n0.311727 0.616828 0.616829 O\n0.616828 0.311727 0.616829 O\n0.305102 0.305101 0.688274 O\n0.688274 0.305101 0.305102 O\n0.694899 -0.000000 0.383172 O\n",
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"created_at": "2022-09-04T14:36:00.290952Z",
"updated_at": "2022-09-04T14:36:00.290980Z",
"structure_string": "Ba2 La4 Mn2 S10\n1.0\n7.071355 -0.000000 -3.535353\n-1.767514 6.846894 -3.535353\n-0.036304 -0.046867 8.767066\nBa La Mn S\n2 4 2 10\ndirect\n0.250001 0.250000 0.500000 Ba\n0.750001 0.749999 0.500001 Ba\n0.335217 0.164783 0.000000 La\n0.164783 0.664783 0.000000 La\n0.664784 0.835216 0.000001 La\n0.835218 0.335217 0.000001 La\n0.250001 0.749999 0.500001 Mn\n0.750001 0.250000 0.500001 Mn\n0.500001 0.500000 0.000000 S\n0.496682 0.996680 0.278361 S\n0.996682 0.781679 0.278361 S\n0.281680 0.496681 0.278361 S\n0.003319 0.218320 0.721640 S\n0.718322 0.503318 0.721640 S\n0.503319 0.003318 0.721640 S\n0.218322 0.718320 0.721640 S\n0.781680 0.281679 0.278361 S\n0.000000 0.000000 0.000000 S\n",
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"structure_string": "Sn1 Bi4 Te7\n1.0\n4.464369 0.000000 0.000000\n-2.232184 3.866258 0.000000\n0.000000 0.000000 24.458625\nSn Bi Te\n1 4 7\ndirect\n0.000000 0.000000 0.000000 Sn\n0.666667 0.333334 0.161311 Bi\n0.333334 0.666667 0.838689 Bi\n0.666667 0.333334 0.416355 Bi\n0.333334 0.666667 0.583646 Bi\n0.000000 0.000000 0.500000 Te\n0.666667 0.333334 0.923094 Te\n0.333334 0.666667 0.076906 Te\n0.000000 0.000000 0.768360 Te\n0.000000 0.000000 0.231640 Te\n0.666667 0.333334 0.654333 Te\n0.333334 0.666667 0.345667 Te\n",
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{
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"structure_string": "Tl4 Cu4 P4 O16\n1.0\n4.852992 -0.037372 -0.176983\n-0.183557 4.849663 -0.176983\n0.021164 0.021811 17.945638\nTl Cu P O\n4 4 4 16\ndirect\n0.187185 0.786233 0.063033 Tl\n0.213765 0.812813 0.436967 Tl\n0.812813 0.213766 0.936967 Tl\n0.786233 0.187186 0.563033 Tl\n0.166759 0.328849 0.249235 Cu\n0.671150 0.833241 0.250765 Cu\n0.833240 0.671151 0.750765 Cu\n0.328848 0.166759 0.749235 Cu\n0.306067 0.642022 0.644439 P\n0.357976 0.693931 0.855561 P\n0.693931 0.357978 0.355561 P\n0.642022 0.306068 0.144439 P\n0.753607 0.048666 0.342474 O\n0.951334 0.246392 0.157526 O\n0.616484 0.584560 0.659554 O\n0.415439 0.383514 0.840447 O\n0.383514 0.415440 0.340447 O\n0.584559 0.616485 0.159554 O\n0.782612 0.460740 0.434045 O\n0.862876 0.524486 0.295196 O\n0.217386 0.539260 0.565956 O\n0.460738 0.782613 0.934045 O\n0.137122 0.475514 0.704804 O\n0.524484 0.862876 0.795196 O\n0.048664 0.753607 0.842474 O\n0.475514 0.137123 0.204804 O\n0.539260 0.217387 0.065956 O\n0.246391 0.951334 0.657526 O\n",
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"structure_string": "Ba2 Y2 Br10\n1.0\n2.940637 10.049113 0.011971\n-2.940637 10.049113 -0.011971\n-0.386336 0.000000 7.143737\nBa Y Br\n2 2 10\ndirect\n0.671231 0.671232 0.750000 Ba\n0.328768 0.328768 0.250000 Ba\n0.922448 0.922449 0.750000 Y\n0.077551 0.077551 0.250000 Y\n0.277038 0.784702 0.596027 Br\n0.215298 0.722961 0.096026 Br\n0.195977 0.181673 0.995438 Br\n0.369122 0.369123 0.750000 Br\n0.181672 0.195978 0.504563 Br\n0.818326 0.804022 0.495438 Br\n0.630877 0.630877 0.250000 Br\n0.804022 0.818326 0.004562 Br\n0.784701 0.277039 0.903974 Br\n0.722961 0.215299 0.403974 Br\n",
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"structure_string": "Li24 Al8 N16\n1.0\n7.719011 0.000000 -2.729083\n-3.859506 6.684860 -2.729083\n0.000000 0.000000 8.187248\nLi Al N\n24 8 16\ndirect\n0.988387 0.460180 0.225160 Li\n0.960179 0.971794 0.235021 Li\n0.725159 0.264979 0.236773 Li\n0.539819 0.774841 0.011613 Li\n0.488387 0.263227 0.528206 Li\n0.236773 0.725159 0.264979 Li\n0.774840 0.011613 0.539820 Li\n0.528206 0.488387 0.263227 Li\n0.263227 0.528206 0.488388 Li\n0.235020 0.960180 0.971794 Li\n0.264979 0.236773 0.725160 Li\n0.011612 0.539820 0.774841 Li\n0.971794 0.235021 0.960181 Li\n0.039820 0.028206 0.764979 Li\n0.735020 0.763227 0.274841 Li\n0.736773 0.471794 0.511613 Li\n0.471794 0.511613 0.736774 Li\n0.225159 0.988387 0.460180 Li\n0.764979 0.039820 0.028206 Li\n0.028206 0.764979 0.039820 Li\n0.460180 0.225159 0.988388 Li\n0.274840 0.735021 0.763227 Li\n0.763227 0.274841 0.735021 Li\n0.511612 0.736773 0.471794 Li\n0.231712 0.231712 0.231712 Al\n-0.000000 0.731712 0.500000 Al\n0.768288 0.768288 0.768289 Al\n0.268288 0.500000 0.000000 Al\n0.500000 0.000000 0.268288 Al\n-0.000000 0.268288 0.500000 Al\n0.731711 0.500000 0.000000 Al\n0.500000 0.000000 0.731712 Al\n0.468702 0.218702 0.250000 N\n0.968702 0.718702 0.250000 N\n-0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.250000 0.468702 0.218703 N\n0.031297 0.281298 0.750000 N\n0.000000 0.000000 0.000000 N\n0.750000 0.531298 0.781298 N\n0.218702 0.250000 0.468703 N\n0.718702 0.250000 0.968703 N\n0.531297 0.781298 0.750000 N\n0.781297 0.750000 0.531298 N\n0.249999 0.968702 0.718703 N\n0.750000 0.031298 0.281298 N\n0.281297 0.750000 0.031298 N\n",
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"elements": [
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],
"chemical_system": "Al-Li-N",
"density": 2.3840707244983856,
"density_atomic": 0.11361856907319823,
"volume": 422.4661548859696,
"volume_molar": 5.300313856373481,
"formula_full": "Li24 Al8 N16",
"formula_reduced": "Li3AlN2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.430304883333333,
"spacegroup": 206
},
{
"id": "jvasp-12300",
"created_at": "2022-09-04T14:38:08.442855Z",
"updated_at": "2022-09-04T14:38:08.442881Z",
"structure_string": "Li4 In4 Se8\n1.0\n6.883777 0.000000 0.000000\n0.000000 7.273111 0.000000\n0.000000 0.000000 8.442552\nLi In Se\n4 4 8\ndirect\n0.999093 0.587471 0.876304 Li\n0.499093 0.412529 0.123696 Li\n0.499093 0.912528 0.376304 Li\n0.999093 0.087471 0.623696 Li\n0.997839 0.580956 0.374507 In\n0.497839 0.419043 0.625492 In\n0.497839 0.919043 0.874507 In\n0.997839 0.080956 0.125492 In\n0.616149 0.083247 0.132683 Se\n0.116149 0.916753 0.867317 Se\n0.116149 0.416753 0.632682 Se\n0.616149 0.583247 0.367317 Se\n0.129721 0.419164 0.118635 Se\n0.629721 0.580836 0.881365 Se\n0.629721 0.080836 0.618634 Se\n0.129721 0.919164 0.381365 Se\n",
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"elements": [
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],
"chemical_system": "In-Li-Se",
"density": 4.394891867074022,
"density_atomic": 0.037852906307081026,
"volume": 422.6888120610947,
"volume_molar": 15.909322024431862,
"formula_full": "Li4 In4 Se8",
"formula_reduced": "LiInSe2",
"formula_anonymous": "ABC2",
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"spacegroup": 33
}
]
}