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{
"id": "jvasp-12929",
"created_at": "2022-09-04T14:37:08.780478Z",
"updated_at": "2022-09-04T14:37:08.780498Z",
"structure_string": "Ag4 Pd2 Cl8\n1.0\n6.454806 0.085929 0.000000\n-1.347899 6.313088 0.000000\n-0.000000 -0.000000 8.068784\nAg Pd Cl\n4 2 8\ndirect\n0.529615 0.029615 0.750000 Ag\n0.970386 0.470385 0.250000 Ag\n0.029615 0.529615 0.750000 Ag\n0.470385 0.970385 0.250000 Ag\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.189132 0.189132 0.783881 Cl\n0.310868 0.310868 0.283882 Cl\n0.689133 0.689133 0.716118 Cl\n0.810868 0.810868 0.216118 Cl\n0.266204 0.733796 0.500000 Cl\n0.233796 0.766204 0.000000 Cl\n0.766204 0.233796 0.000000 Cl\n0.733797 0.266204 0.500000 Cl\n",
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{
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"structure_string": "Ba2 Pr4 S8\n1.0\n7.693070 -0.005609 -0.000144\n-2.569646 7.251110 0.000078\n-2.561830 -3.622725 6.284603\nBa Pr S\n2 4 8\ndirect\n0.625000 0.375002 0.250001 Ba\n0.875000 0.124999 0.749999 Ba\n0.125501 0.750001 0.875502 Pr\n0.249998 0.625498 0.375501 Pr\n0.374500 0.250000 0.624500 Pr\n0.750002 0.874502 0.124501 Pr\n0.144155 0.140427 0.160091 S\n0.355846 0.515935 0.996269 S\n0.640425 0.644155 0.660091 S\n0.484062 0.980334 0.839908 S\n0.480334 0.984066 0.339912 S\n0.015936 0.855846 0.496272 S\n0.859576 0.519667 0.003730 S\n0.019663 0.359573 0.503726 S\n",
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{
"id": "jvasp-12978",
"created_at": "2022-09-04T14:37:07.634089Z",
"updated_at": "2022-09-04T14:37:07.634114Z",
"structure_string": "Li10 Br1 N3\n1.0\n3.669303 -6.355420 0.000000\n3.669303 6.355420 -0.000000\n-0.000000 0.000000 3.832182\nLi Br N\n10 1 3\ndirect\n0.221369 0.442738 0.000000 Li\n0.221368 0.778631 0.000000 Li\n0.557262 0.778631 0.000000 Li\n0.832380 0.664761 0.000000 Li\n0.984017 0.492009 0.500000 Li\n0.507990 0.492009 0.500000 Li\n0.507990 0.015982 0.500000 Li\n0.666667 0.333333 0.000000 Li\n0.335238 0.167619 0.000000 Li\n0.832380 0.167619 0.000000 Li\n0.000000 0.000000 0.500000 Br\n0.982955 0.491478 0.000000 N\n0.508522 0.017044 0.000000 N\n0.508521 0.491478 0.000000 N\n",
"nsites": 14,
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"chemical_system": "Br-Li-N",
"density": 1.7776142404654582,
"density_atomic": 0.07832927035728642,
"volume": 178.73267472224933,
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"formula_full": "Li10 Br1 N3",
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"formula_anonymous": "AB3C10",
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"spacegroup": 187
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{
"id": "jvasp-43510",
"created_at": "2022-09-04T14:37:16.818051Z",
"updated_at": "2022-09-04T14:37:16.818071Z",
"structure_string": "Li2 Co2 Ni2 O8\n1.0\n5.700810 0.000000 -0.000000\n2.850405 4.908301 -0.000263\n2.850405 1.635852 4.627678\nLi Co Ni O\n2 2 2 8\ndirect\n0.121159 0.128840 0.128841 Li\n0.878839 0.871159 0.871160 Li\n0.500000 -0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n-0.000001 0.499999 0.500001 Ni\n0.499999 0.499999 0.500001 Ni\n0.265327 0.263567 0.263567 O\n0.263564 0.263340 0.709528 O\n0.263564 0.709527 0.263341 O\n0.707538 0.263567 0.263567 O\n0.292460 0.736432 0.736434 O\n0.736434 0.736659 0.290473 O\n0.736434 0.290472 0.736660 O\n0.734671 0.736432 0.736434 O\n",
"nsites": 14,
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"density_atomic": 0.10811573933628502,
"volume": 129.49085938777299,
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"formula_full": "Li2 Co2 Ni2 O8",
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{
"id": "jvasp-21838",
"created_at": "2022-09-04T14:37:32.970171Z",
"updated_at": "2022-09-04T14:37:32.970200Z",
"structure_string": "Ba6 Cr2 N6\n1.0\n4.124857 -7.144461 0.000000\n4.124857 7.144461 0.000000\n0.000000 -0.000000 5.533085\nBa Cr N\n6 2 6\ndirect\n0.638904 0.913990 0.250000 Ba\n0.913990 0.275088 0.749999 Ba\n0.724913 0.638903 0.749999 Ba\n0.275088 0.361097 0.250000 Ba\n0.086011 0.724912 0.250000 Ba\n0.361097 0.086010 0.749999 Ba\n0.666667 0.333333 0.250000 Cr\n0.333333 0.666667 0.749999 Cr\n0.550072 0.868243 0.749999 N\n0.868242 0.318172 0.250000 N\n0.681829 0.550071 0.250000 N\n0.318171 0.449929 0.749999 N\n0.131758 0.681829 0.749999 N\n0.449929 0.131758 0.250000 N\n",
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"density_atomic": 0.04292915411326144,
"volume": 326.1187015952685,
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"spacegroup": 176
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{
"id": "jvasp-42172",
"created_at": "2022-09-04T14:37:10.010576Z",
"updated_at": "2022-09-04T14:37:10.010592Z",
"structure_string": "Ba2 Lu4 O8\n1.0\n3.365437 0.000000 0.000000\n-1.682719 5.527759 -0.000000\n0.000000 0.000000 11.303283\nBa Lu O\n2 4 8\ndirect\n0.112873 0.225749 0.250000 Ba\n0.887127 0.774252 0.750000 Ba\n0.365200 0.730399 0.430090 Lu\n0.365200 0.730399 0.069910 Lu\n0.634801 0.269602 0.569910 Lu\n0.634801 0.269602 0.930089 Lu\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.430206 0.860412 0.250000 O\n0.259925 0.519849 0.599955 O\n0.259925 0.519849 0.900045 O\n0.569794 0.139589 0.750000 O\n0.740076 0.480152 0.400045 O\n0.740076 0.480152 0.099955 O\n",
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"volume": 210.27864343709533,
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"formula_full": "Ba2 Lu4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 63
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{
"id": "jvasp-10139",
"created_at": "2022-09-04T14:37:08.862386Z",
"updated_at": "2022-09-04T14:37:08.862407Z",
"structure_string": "K4 Cd4 O6\n1.0\n0.000000 6.477876 0.014232\n6.604627 0.000000 0.000000\n0.000000 -3.225012 -6.059620\nK Cd O\n4 4 6\ndirect\n0.847217 0.344140 0.094514 K\n0.847217 0.155861 0.594513 K\n0.152784 0.655861 0.905487 K\n0.152784 0.844140 0.405487 K\n0.341268 0.128913 0.081365 Cd\n0.341268 0.371087 0.581365 Cd\n0.658734 0.871087 0.918636 Cd\n0.658733 0.628914 0.418636 Cd\n0.000000 0.500000 0.500000 O\n0.641451 0.590968 0.740170 O\n0.358550 0.090968 0.759830 O\n0.358550 0.409032 0.259830 O\n0.000000 0.000000 0.000000 O\n0.641451 0.909033 0.240170 O\n",
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{
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"created_at": "2022-09-04T14:37:29.597230Z",
"updated_at": "2022-09-04T14:37:29.597252Z",
"structure_string": "Ni8 B6\n1.0\n3.962729 -0.018811 0.720429\n0.946347 3.848115 0.720429\n-0.048110 -0.037528 7.868730\nNi B\n8 6\ndirect\n0.225619 0.363328 0.290010 Ni\n0.636673 0.774382 0.209990 Ni\n0.203062 0.705676 0.991629 Ni\n0.363328 0.225619 0.790010 Ni\n0.705676 0.203061 0.491629 Ni\n0.796939 0.294325 0.008371 Ni\n0.294325 0.796940 0.508371 Ni\n0.774382 0.636673 0.709990 Ni\n0.846706 0.689340 0.439193 B\n0.689340 0.846706 0.939193 B\n0.310661 0.153294 0.060807 B\n0.920238 0.079762 0.750000 B\n0.153295 0.310660 0.560807 B\n0.079763 0.920238 0.250000 B\n",
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{
"id": "jvasp-34319",
"created_at": "2022-09-04T14:37:09.065369Z",
"updated_at": "2022-09-04T14:37:09.065389Z",
"structure_string": "Tl1 V3 Cr2 S8\n1.0\n3.298740 -0.000005 -0.630286\n-0.375770 8.469385 -1.966629\n-0.027421 0.082718 8.804060\nTl V Cr S\n1 3 2 8\ndirect\n0.000000 0.000000 0.000000 Tl\n0.146312 0.485535 0.292572 V\n0.853688 0.514464 0.707428 V\n0.500000 0.499999 -0.000000 V\n0.204541 0.831557 0.409080 Cr\n0.795459 0.168442 0.590920 Cr\n0.071369 0.672043 0.142738 S\n0.330621 0.006585 0.661236 S\n0.262124 0.350521 0.524251 S\n0.413643 0.684035 0.827332 S\n0.586358 0.315964 0.172667 S\n0.928631 0.327956 0.857261 S\n0.737877 0.649478 0.475748 S\n0.669380 0.993414 0.338764 S\n",
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"volume": 246.38028325862987,
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{
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"created_at": "2022-09-04T14:37:07.662665Z",
"updated_at": "2022-09-04T14:37:07.662699Z",
"structure_string": "Co4 Sn2 O8\n1.0\n6.155032 -0.082134 -0.109254\n3.006386 5.371481 -0.109254\n2.964601 1.711612 4.841172\nCo Sn O\n4 2 8\ndirect\n0.014324 0.014324 0.985676 Co\n0.235676 0.235676 0.264324 Co\n0.625000 0.625000 0.125001 Co\n0.625000 0.625000 0.625001 Co\n0.125000 0.625000 0.625000 Sn\n0.625000 0.125000 0.625000 Sn\n0.379879 0.379879 0.381369 O\n0.379880 0.379879 0.858872 O\n0.376028 0.847192 0.388391 O\n0.847192 0.376028 0.388391 O\n0.402808 0.873971 0.861611 O\n0.873971 0.402808 0.861611 O\n0.870120 0.870120 0.391129 O\n0.870120 0.870120 0.868631 O\n",
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{
"id": "jvasp-10166",
"created_at": "2022-09-04T14:37:16.626182Z",
"updated_at": "2022-09-04T14:37:16.626217Z",
"structure_string": "Mg2 Sn4 O8\n1.0\n3.199064 0.011789 0.087853\n-1.575329 6.605857 -0.126846\n-1.350047 -1.698483 9.174733\nMg Sn O\n2 4 8\ndirect\n0.541677 0.178294 0.779768 Mg\n0.493681 0.854772 0.242118 Mg\n0.285227 0.629766 0.886878 Sn\n0.193025 0.238373 0.442155 Sn\n0.842345 0.794691 0.579732 Sn\n0.750198 0.403296 0.135006 Sn\n0.360147 0.548182 0.249627 O\n0.362011 0.873891 0.788202 O\n0.673375 0.159170 0.233679 O\n0.675271 0.484882 0.772257 O\n0.876352 0.707413 0.050208 O\n0.957254 0.118915 0.642661 O\n0.159063 0.325652 0.971676 O\n0.078112 0.914151 0.379225 O\n",
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"formula_full": "Mg2 Sn4 O8",
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{
"id": "jvasp-11776",
"created_at": "2022-09-04T14:37:08.715284Z",
"updated_at": "2022-09-04T14:37:08.715301Z",
"structure_string": "Li2 Mn2 V2 O8\n1.0\n5.189166 0.034760 0.000000\n-2.012398 4.783190 0.000000\n0.000000 -0.000000 6.298704\nLi Mn V O\n2 2 2 8\ndirect\n0.664490 0.335510 0.750000 Li\n0.335511 0.664489 0.250001 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.355112 0.644888 0.750000 V\n0.644888 0.355113 0.250001 V\n0.276020 0.240027 0.250001 O\n0.239397 0.760603 0.526425 O\n0.760605 0.239396 0.026426 O\n0.760605 0.239396 0.473573 O\n0.723978 0.759972 0.750000 O\n0.239397 0.760603 0.973574 O\n0.240026 0.276020 0.750000 O\n0.759972 0.723979 0.250001 O\n",
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]
}