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{
"id": "jvasp-12973",
"created_at": "2022-09-04T14:36:50.612581Z",
"updated_at": "2022-09-04T14:36:50.612595Z",
"structure_string": "Ba2 Pd4 S8\n1.0\n0.000000 6.773185 0.022068\n6.836409 0.000000 0.000000\n0.000000 -2.537291 -6.824455\nBa Pd S\n2 4 8\ndirect\n0.280748 0.250000 0.490881 Ba\n0.719251 0.750000 0.509119 Ba\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.480987 0.750000 0.986861 Pd\n0.519012 0.250000 0.013138 Pd\n0.369997 0.496555 0.147049 S\n0.630002 0.996555 0.852950 S\n0.630002 0.503445 0.852950 S\n0.369997 0.003445 0.147049 S\n0.027211 0.250000 0.786209 S\n0.972788 0.750000 0.213790 S\n0.207209 0.750000 0.495409 S\n0.792790 0.250000 0.504590 S\n",
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{
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"structure_string": "Mo2 W2 Se4 S4\n1.0\n3.257359 -0.000001 -0.000004\n-1.628680 2.820956 -0.000013\n-0.000040 -0.000214 34.347804\nMo W Se S\n2 2 4 4\ndirect\n0.333316 0.666631 0.094898 Mo\n0.666688 0.333375 0.656731 Mo\n0.333324 0.666646 0.469418 W\n0.666676 0.333354 0.281866 W\n0.333348 0.666693 0.331611 Se\n0.333360 0.666714 0.706125 Se\n0.333337 0.666682 0.232122 Se\n0.333350 0.666704 0.607287 Se\n0.666645 0.333291 0.049929 S\n0.666653 0.333309 0.424185 S\n0.666655 0.333303 0.139923 S\n0.666661 0.333316 0.514655 S\n",
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{
"id": "jvasp-87066",
"created_at": "2022-09-04T14:36:16.084937Z",
"updated_at": "2022-09-04T14:36:16.084955Z",
"structure_string": "Ba4 As4 Pt4\n1.0\n6.808391 -0.000000 0.000000\n0.000000 6.808391 0.000000\n-0.000000 0.000000 6.808391\nBa As Pt\n4 4 4\ndirect\n0.610919 0.389081 0.889081 Ba\n0.389081 0.889081 0.610919 Ba\n0.110919 0.110919 0.110919 Ba\n0.889081 0.610919 0.389081 Ba\n0.173144 0.326856 0.673144 As\n0.673144 0.173144 0.326856 As\n0.326856 0.673144 0.173144 As\n0.826856 0.826856 0.826856 As\n0.595148 0.904852 0.095148 Pt\n0.095148 0.595148 0.904852 Pt\n0.404852 0.404852 0.404852 Pt\n0.904852 0.095148 0.595148 Pt\n",
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"elements": [
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"volume": 315.59743645197335,
"volume_molar": 15.838101548407819,
"formula_full": "Ba4 As4 Pt4",
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{
"id": "jvasp-22651",
"created_at": "2022-09-04T14:36:18.451431Z",
"updated_at": "2022-09-04T14:36:18.451463Z",
"structure_string": "Sn4 Cl8\n1.0\n4.408712 0.000000 0.000000\n0.000000 7.752880 0.000000\n0.000000 0.000000 9.233095\nSn Cl\n4 8\ndirect\n0.750000 0.767682 0.577380 Sn\n0.250000 0.232318 0.422620 Sn\n0.250000 0.732318 0.077380 Sn\n0.750000 0.267682 0.922621 Sn\n0.250000 0.519739 0.844357 Cl\n0.250000 0.142729 0.078791 Cl\n0.250000 0.019739 0.655644 Cl\n0.750000 0.480261 0.155644 Cl\n0.750000 0.857271 0.921209 Cl\n0.750000 0.357271 0.578791 Cl\n0.250000 0.642729 0.421209 Cl\n0.750000 0.980261 0.344356 Cl\n",
"nsites": 12,
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"elements": [
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"formula_full": "Sn4 Cl8",
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{
"id": "jvasp-86258",
"created_at": "2022-09-04T14:36:06.337897Z",
"updated_at": "2022-09-04T14:36:06.337925Z",
"structure_string": "Te4 I4\n1.0\n4.139321 0.000060 0.915854\n2.028122 7.829973 0.645775\n0.015484 -0.063682 9.738447\nTe I\n4 4\ndirect\n0.699749 0.416830 0.183748 Te\n0.080544 0.679814 0.159078 Te\n0.919454 0.320185 0.840921 Te\n0.300249 0.583169 0.816252 Te\n0.654140 0.880378 0.811383 I\n0.106949 0.230722 0.555374 I\n0.893050 0.769277 0.444626 I\n0.345859 0.119622 0.188617 I\n",
"nsites": 8,
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"elements": [
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"volume": 315.5702996209844,
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{
"id": "jvasp-13354",
"created_at": "2022-09-04T14:36:57.306411Z",
"updated_at": "2022-09-04T14:36:57.306437Z",
"structure_string": "Nd4 Cd2 S8\n1.0\n7.430418 0.166407 -0.000000\n-2.319917 7.060933 -0.000001\n-2.555251 -3.613670 5.970838\nNd Cd S\n4 2 8\ndirect\n0.114315 0.750000 0.864315 Nd\n0.250000 0.614315 0.364315 Nd\n0.385686 0.250000 0.635686 Nd\n0.750000 0.885686 0.135686 Nd\n0.625000 0.375000 0.250000 Cd\n0.875001 0.125001 0.750000 Cd\n0.006557 0.879535 0.513165 S\n0.120465 0.133629 0.127022 S\n0.379535 0.506558 0.013165 S\n0.493443 0.006607 0.872978 S\n0.633629 0.620465 0.627023 S\n0.506607 0.993442 0.372978 S\n0.866371 0.493394 0.986836 S\n0.993394 0.366371 0.486836 S\n",
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"spacegroup": 122
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{
"id": "jvasp-86860",
"created_at": "2022-09-04T14:35:46.956676Z",
"updated_at": "2022-09-04T14:35:46.956709Z",
"structure_string": "Te4 I4\n1.0\n4.139107 0.000031 0.915883\n2.027928 7.829131 0.646047\n0.015237 -0.064921 9.739766\nTe I\n4 4\ndirect\n0.699800 0.416687 0.183732 Te\n0.080578 0.679713 0.159123 Te\n0.919425 0.320286 0.840877 Te\n0.300202 0.583313 0.816268 Te\n0.654091 0.880540 0.811276 I\n0.106953 0.230763 0.555384 I\n0.893049 0.769237 0.444617 I\n0.345911 0.119460 0.188725 I\n",
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"formula_full": "Te4 I4",
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{
"id": "jvasp-28698",
"created_at": "2022-09-04T14:38:09.641518Z",
"updated_at": "2022-09-04T14:38:09.641544Z",
"structure_string": "Mo2 W2 Se4 S4\n1.0\n3.257284 0.000000 -0.000000\n-1.628642 2.820892 -0.000015\n-0.000000 -0.000172 34.342681\nMo W Se S\n2 2 4 4\ndirect\n0.333315 0.666629 0.094920 Mo\n0.666676 0.333355 0.281809 Mo\n0.333316 0.666633 0.469516 W\n0.666691 0.333381 0.656667 W\n0.333345 0.666691 0.331253 Se\n0.333359 0.666719 0.706369 Se\n0.333344 0.666689 0.232362 Se\n0.333357 0.666716 0.606913 Se\n0.666644 0.333288 0.049948 S\n0.666649 0.333295 0.424280 S\n0.666649 0.333299 0.139963 S\n0.666651 0.333302 0.514751 S\n",
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{
"id": "jvasp-119382",
"created_at": "2022-09-04T14:38:32.036051Z",
"updated_at": "2022-09-04T14:38:32.036079Z",
"structure_string": "Li2 Mn4 P4 O20\n1.0\n6.619758 0.035026 -0.123431\n-3.064869 6.076835 -0.012119\n-0.006665 -0.041805 7.823862\nLi Mn P O\n2 4 4 20\ndirect\n0.204350 0.215398 0.064242 Li\n0.704319 0.215302 0.564241 Li\n0.248434 0.997176 0.749523 Mn\n0.253841 0.503812 0.748001 Mn\n0.753851 0.503813 0.248009 Mn\n0.748444 -0.002823 0.249516 Mn\n0.735996 0.760308 0.589155 P\n0.766054 0.241699 0.914212 P\n0.235996 0.760312 0.089156 P\n0.266056 0.241698 0.414213 P\n0.571108 0.653575 0.735332 O\n0.777365 0.262478 0.323913 O\n0.715905 0.408710 0.016574 O\n0.768726 0.581768 0.486669 O\n0.956535 0.933190 0.674057 O\n0.552928 0.071342 0.818011 O\n0.722125 0.739994 0.176831 O\n0.371725 0.127791 0.531770 O\n0.425693 0.351581 0.263849 O\n0.215898 0.408706 0.516572 O\n0.277364 0.262479 0.823910 O\n0.456543 0.933188 0.174051 O\n0.052933 0.071345 0.318005 O\n0.925683 0.351571 0.763841 O\n0.268715 0.581762 0.986667 O\n0.222116 0.739992 0.676832 O\n0.071116 0.653577 0.235338 O\n0.146182 0.891538 0.973322 O\n0.646183 0.891533 0.473317 O\n0.871732 0.127798 0.031768 O\n",
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"formula_full": "Li2 Mn4 P4 O20",
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{
"id": "jvasp-28724",
"created_at": "2022-09-04T14:37:19.618405Z",
"updated_at": "2022-09-04T14:37:19.618428Z",
"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n3.312740 0.000000 0.000000\n-1.656370 2.869547 -0.000749\n0.000000 -0.008559 33.193169\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.334049 0.668098 0.730984 Te\n0.333732 0.667463 0.614893 Te\n0.332708 0.665416 0.084698 Mo\n0.666476 0.332951 0.276512 Mo\n0.333592 0.667184 0.468735 W\n0.667202 0.334404 0.673014 W\n0.333224 0.666446 0.327054 Se\n0.332996 0.665992 0.225950 Se\n0.665886 0.331771 0.038702 S\n0.666799 0.333595 0.422451 S\n0.666284 0.332568 0.130755 S\n0.667058 0.334114 0.515000 S\n",
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"structure_string": "Si5 O10\n1.0\n6.979828 0.000000 0.000000\n0.000000 6.979828 -0.000000\n0.000000 0.000000 6.476733\nSi O\n5 10\ndirect\n0.269800 0.000000 0.119332 Si\n0.000000 0.269800 0.880668 Si\n0.000000 0.730200 0.880668 Si\n0.730200 0.000000 0.119332 Si\n0.000000 0.000000 0.500000 Si\n0.191717 0.000000 0.356443 O\n0.000000 0.191717 0.643557 O\n0.000000 0.808283 0.643557 O\n0.808283 0.000000 0.356443 O\n0.191027 0.808973 0.000000 O\n0.191027 0.191027 0.000000 O\n0.808973 0.808973 0.000000 O\n0.808973 0.191027 0.000000 O\n0.500000 0.000000 0.120253 O\n0.000000 0.500000 0.879747 O\n",
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"volume": 315.53347123166674,
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"formula_full": "Si5 O10",
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{
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"created_at": "2022-09-04T14:38:51.236465Z",
"updated_at": "2022-09-04T14:38:51.236494Z",
"structure_string": "Ce1 Sn7\n1.0\n6.807862 0.000000 -0.000000\n0.000000 6.807862 0.000000\n-0.000000 0.000000 6.807862\nCe Sn\n1 7\ndirect\n0.000000 0.000000 0.500000 Ce\n0.259817 0.259817 0.759817 Sn\n0.000000 0.500000 0.000000 Sn\n0.259817 0.740182 0.240183 Sn\n0.500000 0.000000 0.000000 Sn\n0.740182 0.259817 0.240183 Sn\n0.500000 0.500000 0.500000 Sn\n0.740182 0.740182 0.759817 Sn\n",
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"formula_full": "Ce1 Sn7",
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]
}