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{
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"structure_string": "In6 I24\n1.0\n11.630482 -0.000000 6.714861\n3.876827 10.965322 6.714861\n0.000000 0.000000 13.429723\nIn I\n6 24\ndirect\n0.250000 0.250000 0.750000 In\n0.250000 0.750000 0.250000 In\n0.750000 0.250000 0.250000 In\n0.250000 0.750000 0.750000 In\n0.750000 0.750000 0.250000 In\n0.750000 0.250000 0.750000 In\n0.298251 0.701749 0.049690 I\n0.049691 0.950309 0.298251 I\n0.298251 0.049690 0.950309 I\n0.701749 0.049690 0.298251 I\n0.298251 0.950309 0.701749 I\n0.950310 0.298251 0.049690 I\n0.049690 0.298251 0.701749 I\n0.701749 0.950309 0.049690 I\n0.701749 0.298251 0.950309 I\n0.049691 0.701749 0.950309 I\n0.450310 0.798251 0.201749 I\n0.201749 0.549690 0.450310 I\n0.201749 0.450310 0.798251 I\n0.950310 0.049690 0.701749 I\n0.798251 0.201749 0.450310 I\n0.450310 0.549690 0.798251 I\n0.549690 0.450310 0.201749 I\n0.201749 0.798251 0.549690 I\n0.798251 0.450310 0.549690 I\n0.798251 0.549690 0.201749 I\n0.549690 0.798251 0.450309 I\n0.549690 0.201749 0.798251 I\n0.450310 0.201749 0.549690 I\n0.950310 0.701749 0.298251 I\n",
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{
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"structure_string": "Nd3 Al9 Br36\n1.0\n5.133204 -8.890972 -0.000000\n5.133204 8.890972 0.000000\n-0.000000 -0.000000 18.398225\nNd Al Br\n3 9 36\ndirect\n0.274776 0.274776 0.500000 Nd\n-0.000000 0.725223 0.166667 Nd\n0.725223 -0.000000 0.833333 Nd\n0.688442 0.317263 0.108749 Al\n0.628821 0.311557 0.775415 Al\n0.893323 0.893323 0.000000 Al\n-0.000000 0.106677 0.666667 Al\n0.682736 0.371178 0.442082 Al\n0.371178 0.682736 0.557918 Al\n0.311557 0.628821 0.224585 Al\n0.106677 -0.000000 0.333333 Al\n0.317263 0.688442 0.891251 Al\n0.029967 0.249243 0.770134 Br\n0.201398 0.074527 0.636445 Br\n0.873128 0.798601 0.303112 Br\n0.970032 0.219275 0.563201 Br\n0.780723 0.750756 0.896534 Br\n0.249243 0.029967 0.229867 Br\n0.219275 0.970032 0.436800 Br\n0.411886 0.296757 0.814296 Br\n0.296757 0.411886 0.185705 Br\n0.588113 0.884871 0.519039 Br\n0.115128 0.703242 0.852372 Br\n0.703242 0.115128 0.147629 Br\n0.925473 0.126871 0.969778 Br\n0.884871 0.588113 0.480962 Br\n0.718432 0.214475 0.368545 Br\n0.750756 0.780723 0.103466 Br\n0.126871 0.925473 0.030222 Br\n0.922730 0.495193 0.052901 Br\n0.074527 0.201398 0.363555 Br\n0.503958 0.785524 0.298122 Br\n0.281567 0.496041 0.964788 Br\n0.214475 0.718432 0.631455 Br\n0.537259 0.236290 0.544406 Br\n0.763709 0.300968 0.877740 Br\n0.699031 0.462740 0.211072 Br\n0.462740 0.699031 0.788928 Br\n0.236290 0.537259 0.455594 Br\n0.300968 0.763709 0.122261 Br\n0.504806 0.427536 0.386235 Br\n0.572463 0.077269 0.719568 Br\n0.785524 0.503958 0.701878 Br\n0.495193 0.922730 0.947100 Br\n0.427536 0.504806 0.613765 Br\n0.077269 0.572463 0.280432 Br\n0.798601 0.873128 0.696888 Br\n0.496041 0.281567 0.035212 Br\n",
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{
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"structure_string": "Ba2 Zn1 Ag1\n1.0\n-11.745480 -0.000000 -6.781255\n-11.612828 0.084802 6.551497\n-7.826078 10.795348 -0.007346\nBa Zn Ag\n2 1 1\ndirect\n0.741768 0.000000 -0.000000 Ba\n0.258231 0.000000 -0.000000 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 -0.000000 Ag\n",
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{
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"created_at": "2022-09-04T14:38:28.759961Z",
"updated_at": "2022-09-04T14:38:28.759989Z",
"structure_string": "Cl1\n1.0\n11.868676 0.000000 0.000000\n0.000000 11.868676 0.000000\n-0.000000 0.000000 11.868676\nCl\n1\ndirect\n0.000000 0.000000 0.000000 Cl\n",
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{
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"created_at": "2022-09-04T14:35:57.192737Z",
"updated_at": "2022-09-04T14:35:57.192760Z",
"structure_string": "Rb8 Zr6 Te32\n1.0\n11.074563 0.013943 -1.335587\n-4.800679 9.979960 -1.335587\n-0.006386 -0.010172 15.112276\nRb Zr Te\n8 6 32\ndirect\n0.747764 0.448985 0.429039 Rb\n0.551015 0.252236 0.070961 Rb\n0.252236 0.551015 0.570961 Rb\n0.448985 0.747764 0.929039 Rb\n0.245446 0.969844 0.368135 Rb\n0.030156 0.754554 0.131865 Rb\n0.754554 0.030156 0.631865 Rb\n0.969844 0.245446 0.868135 Rb\n0.106683 0.893317 0.750000 Zr\n0.893317 0.106683 0.250000 Zr\n0.432329 0.210162 0.728504 Zr\n0.567671 0.789837 0.271496 Zr\n0.210162 0.432329 0.228503 Zr\n0.789837 0.567671 0.771496 Zr\n0.402103 0.882077 0.159584 Te\n0.623618 0.081441 0.285506 Te\n0.081441 0.623618 0.785506 Te\n0.376382 0.918559 0.714494 Te\n0.117923 0.597897 0.340416 Te\n0.882076 0.402103 0.659584 Te\n0.168172 0.526719 0.055268 Te\n0.455849 0.575271 0.378602 Te\n0.424729 0.544151 0.121398 Te\n0.544150 0.424729 0.621398 Te\n0.575270 0.455849 0.878602 Te\n0.473281 0.831827 0.444732 Te\n0.918558 0.376382 0.214494 Te\n0.597897 0.117923 0.840416 Te\n0.637350 0.734078 0.741440 Te\n0.847619 0.911706 0.376125 Te\n0.362649 0.265922 0.258559 Te\n0.734078 0.637350 0.241440 Te\n0.911705 0.847619 0.876126 Te\n0.152381 0.088294 0.623874 Te\n0.088294 0.152381 0.123874 Te\n0.526718 0.168172 0.555268 Te\n0.198165 0.904818 0.946507 Te\n0.095181 0.801834 0.553493 Te\n0.801834 0.095182 0.053493 Te\n0.904818 0.198166 0.446506 Te\n0.249277 0.156411 0.875177 Te\n0.843589 0.750722 0.624822 Te\n0.750722 0.843589 0.124822 Te\n0.156410 0.249277 0.375177 Te\n0.265922 0.362650 0.758559 Te\n0.831827 0.473281 0.944732 Te\n",
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{
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"created_at": "2022-09-04T14:38:09.893013Z",
"updated_at": "2022-09-04T14:38:09.893045Z",
"structure_string": "Ba2 Sb1 I1\n1.0\n-11.388430 0.000006 -6.575114\n-11.494323 -0.017112 6.758526\n-7.619520 10.942508 0.047160\nBa Sb I\n2 1 1\ndirect\n0.765310 0.000000 0.000000 Ba\n0.234690 -0.000000 0.000000 Ba\n0.000000 0.000000 -0.000000 Sb\n0.500000 0.000000 0.000000 I\n",
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{
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"created_at": "2022-09-04T14:37:06.305994Z",
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"structure_string": "Ba2 Sb1 I1\n1.0\n-11.388430 0.000006 -6.575114\n-11.494323 -0.017112 6.758526\n-7.619520 10.942508 0.047160\nBa Sb I\n2 1 1\ndirect\n0.765310 0.000000 0.000000 Ba\n0.234690 -0.000000 0.000000 Ba\n0.000000 0.000000 -0.000000 Sb\n0.500000 0.000000 0.000000 I\n",
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{
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"created_at": "2022-09-04T14:36:20.307190Z",
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"structure_string": "Ba8 In16 S32\n1.0\n12.320625 0.000229 -3.421455\n-7.066824 10.092462 -3.421455\n-0.011783 -0.022635 12.838802\nBa In S\n8 16 32\ndirect\n0.875000 0.125000 0.250000 Ba\n0.872342 0.622342 0.244683 Ba\n0.377658 0.127658 0.255316 Ba\n0.127658 0.377658 0.755316 Ba\n0.125000 0.874999 0.749999 Ba\n0.625000 0.375000 0.749999 Ba\n0.375000 0.625000 0.250000 Ba\n0.622342 0.872341 0.744683 Ba\n0.887287 0.861384 0.998763 In\n0.862620 0.388523 0.501235 In\n0.138615 0.112712 0.501236 In\n0.611476 0.137379 0.998763 In\n0.112713 0.138615 0.001236 In\n0.137379 0.611476 0.498764 In\n0.388524 0.862620 0.001236 In\n0.861384 0.887287 0.498763 In\n0.356618 0.463717 0.500132 In\n0.963585 0.356484 0.999866 In\n0.463718 0.356618 0.000133 In\n0.356485 0.963584 0.499866 In\n0.643382 0.536282 0.499867 In\n0.036415 0.643515 0.000133 In\n0.536282 0.643382 0.999866 In\n0.643515 0.036415 0.500132 In\n0.086964 0.586269 0.670842 S\n0.083878 0.084573 0.670843 S\n0.413731 0.913035 0.829156 S\n0.915426 0.916121 0.829156 S\n0.814310 0.147774 0.997587 S\n0.084574 0.083878 0.170843 S\n0.150186 0.316722 0.502412 S\n0.852226 0.185689 0.502411 S\n0.683277 0.849813 0.997587 S\n0.185690 0.852226 0.002412 S\n0.849814 0.683277 0.497587 S\n0.147774 0.814310 0.497587 S\n0.316722 0.150186 0.002412 S\n0.158235 0.346989 0.002570 S\n0.344420 0.655665 0.497430 S\n0.653010 0.841765 0.497429 S\n0.344335 0.655580 0.002570 S\n0.586269 0.086964 0.170842 S\n0.841765 0.653010 0.997429 S\n0.346989 0.158235 0.502570 S\n0.655665 0.344419 0.997429 S\n0.585140 0.085108 0.671681 S\n0.413427 0.413459 0.828318 S\n0.914892 0.414859 0.828318 S\n0.586541 0.586573 0.671681 S\n0.414859 0.914892 0.328318 S\n0.586573 0.586541 0.171681 S\n0.085108 0.585140 0.171681 S\n0.413459 0.413426 0.328318 S\n0.913036 0.413731 0.329157 S\n0.655580 0.344335 0.502569 S\n0.916121 0.915426 0.329156 S\n",
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{
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"structure_string": "Ba8 Cd8 Sn8 S32\n1.0\n12.296289 0.017513 -3.431725\n-7.041403 10.080559 -3.431725\n-0.006221 -0.011954 12.849590\nBa Cd Sn S\n8 8 8 32\ndirect\n0.998622 0.998622 0.000001 Ba\n0.245033 0.242817 0.495044 Ba\n0.747773 0.749989 0.504957 Ba\n0.992817 0.495033 0.995044 Ba\n0.748622 0.248622 0.500000 Ba\n0.244700 0.744700 0.500000 Ba\n0.494700 0.494700 0.000000 Ba\n0.499989 0.997773 0.004957 Ba\n0.329707 0.978731 0.249516 Cd\n0.830192 0.979215 0.250485 Cd\n0.728731 0.579707 0.749516 Cd\n0.729215 0.080192 0.750485 Cd\n0.261189 0.485809 0.248329 Cd\n0.237481 0.012860 0.751672 Cd\n0.762860 0.487481 0.251672 Cd\n0.235810 0.511189 0.748329 Cd\n0.487056 0.763246 0.250972 Sn\n0.512275 0.236085 0.749029 Sn\n0.016634 0.652398 0.750296 Sn\n0.402398 0.266633 0.250295 Sn\n0.016338 0.152103 0.749705 Sn\n0.513247 0.737056 0.750972 Sn\n0.902103 0.266338 0.249705 Sn\n0.986085 0.762275 0.249030 Sn\n0.294819 0.052565 0.077493 S\n0.967326 0.225072 0.422507 S\n0.802565 0.544819 0.577494 S\n0.975072 0.217326 0.922507 S\n0.465233 0.222713 0.421889 S\n0.302015 0.041786 0.579078 S\n0.800824 0.043344 0.578111 S\n0.972714 0.715233 0.921890 S\n0.793344 0.050824 0.078111 S\n0.476559 0.215065 0.921638 S\n0.293427 0.554922 0.078363 S\n0.965065 0.726559 0.421638 S\n0.304922 0.543427 0.578363 S\n0.180126 0.765979 0.248500 S\n0.517479 0.931626 0.751501 S\n0.515979 0.430125 0.748500 S\n0.681626 0.767479 0.251501 S\n0.472938 0.712709 0.920923 S\n0.212848 0.273071 0.248572 S\n0.023072 0.462848 0.748573 S\n0.714275 0.274499 0.251428 S\n0.047091 0.468394 0.246998 S\n0.221397 0.800093 0.753003 S\n0.218394 0.297091 0.746998 S\n0.550093 0.471396 0.253003 S\n0.028978 0.965184 0.246840 S\n0.718344 0.782138 0.753161 S\n0.715184 0.278977 0.746840 S\n0.532138 0.968344 0.253161 S\n0.462709 0.722937 0.420923 S\n0.024500 0.964276 0.751428 S\n0.791786 0.552015 0.079078 S\n",
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"created_at": "2022-09-04T14:36:12.264092Z",
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"structure_string": "K8 Pd4 Se40\n1.0\n10.714796 -0.000000 6.140979\n5.348569 11.284944 3.085895\n-0.254061 -0.017738 12.861378\nK Pd Se\n8 4 40\ndirect\n0.981457 0.056159 0.229052 K\n0.518544 0.770948 0.943841 K\n0.037625 0.943841 0.729044 K\n0.733333 0.729052 0.556159 K\n0.210510 0.556159 0.770955 K\n0.462376 0.270955 0.056159 K\n0.766668 0.443841 0.270948 K\n0.289490 0.229044 0.443841 K\n0.124994 0.250000 0.250000 Pd\n0.624996 0.250000 0.250000 Pd\n0.375007 0.750000 0.750000 Pd\n0.875005 0.750000 0.750000 Pd\n0.374674 0.587549 0.898993 Se\n0.811772 0.029905 0.542138 Se\n0.968397 0.309932 0.672413 Se\n0.138785 0.398993 0.087549 Se\n0.495354 0.320701 0.458525 Se\n0.004647 0.541475 0.679298 Se\n0.683939 0.041476 0.320702 Se\n0.125327 0.101007 0.412451 Se\n0.816062 0.679297 0.958523 Se\n0.859194 0.672411 0.190066 Se\n0.917442 0.200624 0.584026 Se\n0.616185 0.042138 0.529905 Se\n0.546118 0.458523 0.179297 Se\n0.297908 0.084026 0.700624 Se\n0.962211 0.412454 0.398993 Se\n0.221673 0.827588 0.309933 Se\n0.841679 0.970095 0.042135 Se\n0.658322 0.957864 0.029904 Se\n0.883816 0.470094 0.957861 Se\n0.774580 0.179298 0.041475 Se\n0.725421 0.958524 0.820701 Se\n0.202093 0.299376 0.915974 Se\n0.537790 0.601006 0.587546 Se\n0.450742 0.190068 0.827587 Se\n0.353910 0.529905 0.457864 Se\n0.640807 0.809933 0.327588 Se\n0.688229 0.457861 0.970095 Se\n0.049259 0.172413 0.809932 Se\n0.531604 0.327587 0.690068 Se\n0.582559 0.415973 0.799376 Se\n0.361216 0.912451 0.601007 Se\n0.278328 0.690066 0.172411 Se\n0.226343 0.898993 0.912454 Se\n0.998527 0.584021 0.299381 Se\n0.146091 0.542135 0.470095 Se\n0.501474 0.700619 0.415979 Se\n0.953884 0.820702 0.541476 Se\n0.273658 0.087546 0.101007 Se\n0.118072 0.799381 0.084021 Se\n0.381929 0.915979 0.200619 Se\n",
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"elements": [
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],
"chemical_system": "K-Pd-Se",
"density": 4.114371279104092,
"density_atomic": 0.033062996347318636,
"volume": 1572.7552171543316,
"volume_molar": 18.214140959091832,
"formula_full": "K8 Pd4 Se40",
"formula_reduced": "K2PdSe10",
"formula_anonymous": "AB2C10",
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"spacegroup": 122
},
{
"id": "jvasp-85099",
"created_at": "2022-09-04T14:37:01.574371Z",
"updated_at": "2022-09-04T14:37:01.574390Z",
"structure_string": "Ca2 Tl1 Sn1\n1.0\n-10.737638 0.000026 -6.199335\n-11.165812 -0.011562 6.940949\n-7.295712 10.934730 0.237742\nCa Tl Sn\n2 1 1\ndirect\n0.756220 -0.000000 0.000000 Ca\n0.243780 -0.000000 0.000000 Ca\n0.500000 -0.000000 0.000000 Tl\n-0.000000 -0.000000 0.000000 Sn\n",
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"elements": [
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],
"chemical_system": "Ca-Sn-Tl",
"density": 0.42584790595483996,
"density_atomic": 0.0025438516896595037,
"volume": 1572.4187130325206,
"volume_molar": 236.73317058849713,
"formula_full": "Ca2 Tl1 Sn1",
"formula_reduced": "Ca2TlSn",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.4852025,
"spacegroup": 71
},
{
"id": "jvasp-81148",
"created_at": "2022-09-04T14:37:15.535008Z",
"updated_at": "2022-09-04T14:37:15.535019Z",
"structure_string": "Na1 Li1 Tl2\n1.0\n-10.644749 0.000020 -6.145716\n-11.051070 -0.269359 6.849482\n-7.104972 10.891890 0.014641\nNa Li Tl\n1 1 2\ndirect\n0.500000 -0.000000 0.000000 Na\n0.000000 0.000000 0.000000 Li\n0.762749 -0.000000 0.000000 Tl\n0.237252 -0.000000 -0.000000 Tl\n",
"nsites": 4,
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"elements": [
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"Li",
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],
"chemical_system": "Li-Na-Tl",
"density": 0.4712959331125209,
"density_atomic": 0.002587852719024147,
"volume": 1545.6830176596602,
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"formula_full": "Na1 Li1 Tl2",
"formula_reduced": "NaLiTl2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 71
}
]
}