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{
"id": "jvasp-56266",
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"updated_at": "2022-09-04T14:37:35.990056Z",
"structure_string": "Ba4 P14 Cl2\n1.0\n0.000000 6.388988 0.003754\n6.843810 0.000000 0.000000\n0.000000 -1.084783 -11.765948\nBa P Cl\n4 14 2\ndirect\n0.230796 0.250000 0.046427 Ba\n0.432614 0.250000 0.652508 Ba\n0.769205 0.750000 0.953573 Ba\n0.567387 0.750000 0.347493 Ba\n0.988936 0.750000 0.549350 P\n0.116688 0.502500 0.806779 P\n0.327426 0.750000 0.592361 P\n0.852881 0.574416 0.686778 P\n0.883313 0.497500 0.193222 P\n0.675837 0.250000 0.220997 P\n0.883313 0.002500 0.193222 P\n0.147120 0.074416 0.313222 P\n0.147120 0.425584 0.313222 P\n0.672575 0.250000 0.407639 P\n0.324164 0.750000 0.779004 P\n0.116688 0.997500 0.806779 P\n0.011064 0.250000 0.450650 P\n0.852881 0.925584 0.686778 P\n0.363509 0.750000 0.088768 Cl\n0.636491 0.250000 0.911233 Cl\n",
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{
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"updated_at": "2022-09-04T14:37:39.070445Z",
"structure_string": "As4 Br12\n1.0\n4.122976 0.000000 0.000000\n0.000000 10.214315 0.000000\n0.000000 0.000000 12.210577\nAs Br\n4 12\ndirect\n0.491049 0.303717 0.288711 As\n-0.008951 0.196282 0.711290 As\n0.508952 0.803717 0.211289 As\n0.008951 0.696282 0.788711 As\n0.779853 0.135584 0.384415 Br\n0.279853 0.364416 0.615585 Br\n0.220148 0.635584 0.115585 Br\n0.720148 0.864416 0.884415 Br\n0.758492 0.488084 0.368662 Br\n0.258492 0.011916 0.631338 Br\n0.241508 0.988084 0.131338 Br\n0.741509 0.511916 0.868662 Br\n0.782251 0.300589 0.118073 Br\n0.282250 0.199411 0.881927 Br\n0.217750 0.800588 0.381927 Br\n0.717751 0.699411 0.618073 Br\n",
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{
"id": "jvasp-40633",
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"updated_at": "2022-09-04T14:37:45.066046Z",
"structure_string": "Sm6 Si2 Ag2 S14\n1.0\n0.000000 10.185276 0.001013\n5.722921 0.000000 0.000000\n0.000000 -5.091724 -8.821236\nSm Si Ag S\n6 2 2 14\ndirect\n0.875111 0.249439 0.640174 Sm\n0.124890 0.749438 0.359827 Sm\n0.359825 0.249434 0.234940 Sm\n0.765060 0.249428 0.124895 Sm\n0.234941 0.749428 0.875105 Sm\n0.640176 0.749434 0.765061 Sm\n0.666670 0.661881 0.333337 Si\n0.333331 0.161881 0.666663 Si\n-0.000014 0.296367 0.000001 Ag\n0.000014 0.796367 -0.000001 Ag\n0.822624 0.765968 0.094244 S\n0.271647 0.765965 0.177391 S\n0.094250 0.265969 0.271639 S\n0.905751 0.765969 0.728362 S\n0.476482 0.013364 0.888258 S\n0.111740 0.013364 0.588225 S\n0.333335 0.531458 0.666660 S\n0.523519 0.513364 0.111743 S\n0.411773 0.013354 0.523513 S\n0.588228 0.513354 0.476488 S\n0.177377 0.265968 0.905756 S\n0.666666 0.031458 0.333341 S\n0.888261 0.513364 0.411776 S\n0.728354 0.265965 0.822610 S\n",
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"formula_full": "Sm6 Si2 Ag2 S14",
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{
"id": "jvasp-34401",
"created_at": "2022-09-04T14:38:09.058687Z",
"updated_at": "2022-09-04T14:38:09.058706Z",
"structure_string": "Tb6 Cu2 Sn2 S14\n1.0\n4.881122 -8.454350 0.000000\n4.881121 8.454351 0.000000\n-0.000000 -0.000000 6.226517\nTb Cu Sn S\n6 2 2 14\ndirect\n0.359955 0.152205 0.274959 Tb\n0.152205 0.792250 0.774959 Tb\n0.792250 0.640045 0.274959 Tb\n0.640045 0.847794 0.774959 Tb\n0.207749 0.359955 0.774959 Tb\n0.847794 0.207749 0.274959 Tb\n0.000000 0.000000 0.663189 Cu\n0.000000 0.000000 0.163188 Cu\n0.666667 0.333333 0.839715 Sn\n0.333333 0.666667 0.339715 Sn\n0.883816 0.147038 0.698824 S\n0.333333 0.666667 0.954374 S\n0.080492 0.520456 0.520859 S\n0.116184 0.852962 0.198824 S\n0.666667 0.333333 0.454374 S\n0.263222 0.116184 0.698824 S\n0.520456 0.439964 0.020859 S\n0.147038 0.263222 0.198824 S\n0.479544 0.560036 0.520859 S\n0.919508 0.479544 0.020859 S\n0.852962 0.736778 0.698824 S\n0.560036 0.080492 0.020859 S\n0.439964 0.919508 0.520859 S\n0.736778 0.883816 0.198824 S\n",
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{
"id": "jvasp-33069",
"created_at": "2022-09-04T14:37:00.856163Z",
"updated_at": "2022-09-04T14:37:00.856185Z",
"structure_string": "Sb4 H12 O4 F24\n1.0\n-5.045475 5.045475 5.045475\n5.045475 -5.045475 5.045475\n5.045475 5.045475 -5.045475\nSb H O F\n4 12 4 24\ndirect\n0.500000 0.000000 0.003780 Sb\n0.000000 0.003780 0.500000 Sb\n0.003780 0.500000 0.000000 Sb\n0.496220 0.496220 0.496220 Sb\n0.001699 0.973160 0.872234 H\n0.973160 0.872234 0.001699 H\n0.627765 0.600926 0.129464 H\n0.498300 0.370535 0.971462 H\n0.526838 0.528537 0.899073 H\n0.872234 0.001699 0.973160 H\n0.899073 0.526838 0.528537 H\n0.129464 0.627765 0.600926 H\n0.528537 0.899073 0.526838 H\n0.600926 0.129464 0.627765 H\n0.370535 0.971462 0.498300 H\n0.971462 0.498300 0.370535 H\n0.500000 0.000000 0.521430 O\n0.000000 0.521430 0.500000 O\n0.521430 0.500000 0.000000 O\n0.978569 0.978569 0.978569 O\n0.459675 0.161914 0.906198 F\n0.702238 0.040324 0.946522 F\n0.161914 0.906198 0.459675 F\n0.040324 0.946522 0.702238 F\n0.553476 0.593801 0.755715 F\n0.946522 0.702238 0.040324 F\n0.744284 0.338086 0.797761 F\n0.906198 0.459675 0.161914 F\n0.338086 0.797761 0.744284 F\n0.797761 0.744284 0.338086 F\n0.417574 0.250979 0.461893 F\n0.544319 0.833404 0.082426 F\n0.461893 0.417574 0.250979 F\n0.082426 0.544319 0.833404 F\n0.249021 0.666594 0.210912 F\n0.038106 0.289087 0.955679 F\n0.210912 0.249021 0.666594 F\n0.955679 0.038106 0.289087 F\n0.833404 0.082426 0.544319 F\n0.289087 0.955679 0.038106 F\n0.755715 0.553476 0.593801 F\n0.666594 0.210912 0.249021 F\n0.250979 0.461893 0.417574 F\n0.593801 0.755715 0.553476 F\n",
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"volume": 513.766954702266,
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"formula_full": "Sb4 H12 O4 F24",
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{
"id": "jvasp-60812",
"created_at": "2022-09-04T14:36:19.171332Z",
"updated_at": "2022-09-04T14:36:19.171357Z",
"structure_string": "Li6 Al6 Ge6 O24\n1.0\n5.053547 -6.929536 0.002499\n5.053547 6.929537 0.002500\n-4.452012 -0.000001 7.330512\nLi Al Ge O\n6 6 6 24\ndirect\n0.237752 0.073147 0.468745 Li\n0.762249 0.926853 0.531255 Li\n0.926853 0.531255 0.762248 Li\n0.531255 0.762249 0.926853 Li\n0.073147 0.468746 0.237752 Li\n0.468746 0.237752 0.073147 Li\n0.791457 0.564032 0.385413 Al\n0.385413 0.791457 0.564032 Al\n0.564032 0.385413 0.791456 Al\n0.208544 0.435969 0.614587 Al\n0.614587 0.208544 0.435968 Al\n0.435969 0.614587 0.208544 Al\n0.134510 0.893585 0.720368 Ge\n0.720369 0.134510 0.893584 Ge\n0.279632 0.865491 0.106416 Ge\n0.865491 0.106416 0.279631 Ge\n0.893585 0.720369 0.134510 Ge\n0.106416 0.279632 0.865490 Ge\n0.653271 0.335213 0.314327 O\n0.044887 0.326790 0.377399 O\n0.673211 0.622602 0.955113 O\n0.622602 0.955113 0.673210 O\n0.955113 0.673211 0.622601 O\n0.664788 0.685673 0.346729 O\n0.685673 0.346729 0.664787 O\n0.346729 0.664788 0.685673 O\n0.335213 0.314327 0.653271 O\n0.314327 0.653271 0.335212 O\n0.022955 0.042576 0.717498 O\n0.260097 0.923535 0.595391 O\n0.717499 0.022955 0.042576 O\n0.977046 0.957425 0.282502 O\n0.957425 0.282502 0.977045 O\n0.282502 0.977046 0.957424 O\n0.739904 0.076466 0.404609 O\n0.076466 0.404610 0.739904 O\n0.404610 0.739904 0.076466 O\n0.377399 0.044887 0.326790 O\n0.923535 0.595391 0.260096 O\n0.595391 0.260097 0.923534 O\n0.042576 0.717499 0.022955 O\n0.326790 0.377399 0.044887 O\n",
"nsites": 42,
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{
"id": "jvasp-59113",
"created_at": "2022-09-04T14:38:13.733824Z",
"updated_at": "2022-09-04T14:38:13.733853Z",
"structure_string": "Sr12 Si4 O4\n1.0\n7.127597 0.000000 0.000000\n-0.000000 7.137610 0.000000\n0.000000 0.000000 10.092600\nSr Si O\n12 4 4\ndirect\n0.220440 0.779234 0.969240 Sr\n0.059427 0.508283 0.250000 Sr\n0.440574 0.008283 0.250000 Sr\n0.940574 0.491717 0.750000 Sr\n0.779561 0.220766 0.030760 Sr\n0.720440 0.720767 0.469240 Sr\n0.559427 0.991717 0.750000 Sr\n0.220440 0.779234 0.530760 Sr\n0.779561 0.220766 0.469240 Sr\n0.720440 0.720767 0.030760 Sr\n0.279561 0.279234 0.530760 Sr\n0.279561 0.279234 0.969240 Sr\n0.005042 0.022056 0.750000 Si\n0.494958 0.522056 0.750000 Si\n0.505043 0.477944 0.250000 Si\n0.994958 0.977944 0.250000 Si\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 -0.000000 0.000000 O\n",
"nsites": 20,
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{
"id": "jvasp-88567",
"created_at": "2022-09-04T14:36:04.684938Z",
"updated_at": "2022-09-04T14:36:04.684957Z",
"structure_string": "Y8 Os2 Br8\n1.0\n6.584067 0.000463 0.078892\n0.104756 8.829815 0.090857\n0.000653 -0.003505 8.830903\nY Os Br\n8 2 8\ndirect\n0.009378 0.253383 0.900273 Y\n0.490438 0.252098 0.098499 Y\n0.990622 0.746617 0.099726 Y\n0.490621 0.099726 0.746617 Y\n0.990438 0.098499 0.252098 Y\n0.509562 0.747902 0.901500 Y\n0.009562 0.901500 0.747902 Y\n0.509379 0.900273 0.253382 Y\n0.250001 0.994647 0.005353 Os\n0.750000 0.005353 0.994647 Os\n0.093614 0.186642 0.577729 Br\n0.906387 0.813358 0.422271 Br\n0.593615 0.577728 0.186642 Br\n0.095734 0.417922 0.194849 Br\n0.404266 0.805151 0.582078 Br\n0.904266 0.582078 0.805151 Br\n0.595734 0.194848 0.417922 Br\n0.406386 0.422271 0.813358 Br\n",
"nsites": 18,
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],
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{
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"created_at": "2022-09-04T14:38:01.546528Z",
"updated_at": "2022-09-04T14:38:01.546553Z",
"structure_string": "Pb4 I8\n1.0\n4.585933 0.000000 -0.000000\n-2.292966 3.971535 0.000000\n0.000000 -0.000000 28.176453\nPb I\n4 8\ndirect\n0.333333 0.666668 0.750176 Pb\n0.333333 0.666668 -0.000181 Pb\n0.666667 0.333333 0.250176 Pb\n0.666667 0.333333 0.499819 Pb\n0.333333 0.666668 0.182916 I\n0.000000 0.000000 0.817471 I\n0.000000 0.000000 0.067093 I\n0.666667 0.333333 0.932525 I\n0.666667 0.333333 0.682916 I\n0.000000 0.000000 0.317471 I\n0.333333 0.666668 0.432525 I\n0.000000 0.000000 0.567093 I\n",
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{
"id": "jvasp-5665",
"created_at": "2022-09-04T14:35:43.291588Z",
"updated_at": "2022-09-04T14:35:43.291613Z",
"structure_string": "Ta2 Te4 Cl12\n1.0\n6.394025 -0.339369 -0.007162\n0.375942 7.518115 0.034682\n2.479977 1.839392 10.652916\nTa Te Cl\n2 4 12\ndirect\n0.786231 0.328994 0.810463 Ta\n0.213770 0.671005 0.189537 Ta\n0.257436 0.153860 0.494545 Te\n0.742565 0.846139 0.505456 Te\n0.380501 0.903803 0.674221 Te\n0.619500 0.096196 0.325780 Te\n0.446998 0.188744 0.893394 Cl\n0.553003 0.811255 0.106607 Cl\n0.720130 0.366860 0.602478 Cl\n0.279871 0.633139 0.397522 Cl\n0.864210 0.542377 0.281195 Cl\n0.920865 0.036059 0.780772 Cl\n0.079135 0.963940 0.219229 Cl\n0.343728 0.380437 0.173061 Cl\n0.131689 0.711492 -0.008117 Cl\n0.868311 0.288507 0.008117 Cl\n0.135791 0.457622 0.718805 Cl\n0.656273 0.619561 0.826939 Cl\n",
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{
"id": "jvasp-112488",
"created_at": "2022-09-04T14:38:41.189579Z",
"updated_at": "2022-09-04T14:38:41.189603Z",
"structure_string": "La8 In4 Si8\n1.0\n4.411190 0.000000 0.000000\n0.000000 7.742543 0.000000\n-0.000000 0.000000 15.023204\nLa In Si\n8 4 8\ndirect\n0.500000 0.751103 0.034997 La\n0.500000 0.248896 0.965003 La\n0.500000 0.251103 0.465003 La\n0.500000 0.748896 0.534997 La\n0.500000 0.612912 0.282322 La\n0.500000 0.387087 0.717678 La\n0.500000 0.112913 0.217678 La\n0.500000 0.887087 0.782322 La\n-0.000000 0.563616 0.877486 In\n-0.000000 0.436383 0.122513 In\n-0.000000 0.063617 0.622513 In\n-0.000000 0.936383 0.377487 In\n-0.000000 0.551935 0.424640 Si\n-0.000000 0.448064 0.575359 Si\n-0.000000 0.051936 0.075360 Si\n-0.000000 0.948064 0.924640 Si\n-0.000000 0.824950 0.184388 Si\n-0.000000 0.175050 0.815612 Si\n-0.000000 0.324950 0.315612 Si\n-0.000000 0.675050 0.684387 Si\n",
"nsites": 20,
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"elements": [
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{
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"created_at": "2022-09-04T14:38:33.994014Z",
"updated_at": "2022-09-04T14:38:33.994036Z",
"structure_string": "Sm4 Te8 O22\n1.0\n5.139819 -0.000000 0.848620\n2.455017 6.267761 1.120179\n0.011621 -0.050536 15.919036\nSm Te O\n4 8 22\ndirect\n0.636990 0.700395 0.536814 Sm\n0.125801 0.200396 0.036814 Sm\n0.874200 0.799604 0.963186 Sm\n0.363011 0.299604 0.463186 Sm\n0.649622 0.043343 0.202545 Te\n0.895511 0.456656 0.297455 Te\n0.350379 0.956656 0.797455 Te\n0.104490 0.543343 0.702545 Te\n0.347167 0.617857 0.128727 Te\n0.652834 0.382143 0.871273 Te\n0.906250 0.117856 0.628727 Te\n0.093751 0.882143 0.371273 Te\n0.166975 0.528698 0.055721 O\n0.187849 0.129752 0.369907 O\n0.687508 0.370248 0.130093 O\n0.833026 0.471301 0.944279 O\n0.248606 0.028697 0.555722 O\n0.362291 0.249999 0.750000 O\n0.114575 0.048006 0.901178 O\n0.936240 0.548007 0.401178 O\n0.885426 0.951993 0.098822 O\n0.312493 0.629751 0.869907 O\n0.812152 0.870248 0.630094 O\n0.590216 0.370695 0.328191 O\n0.289104 0.129304 0.171809 O\n0.409785 0.629304 0.671809 O\n0.710897 0.870695 0.828192 O\n0.454146 0.813916 0.046024 O\n0.314088 0.686083 0.453976 O\n0.545854 0.186083 0.953977 O\n0.685913 0.313916 0.546024 O\n0.637709 0.750000 0.250000 O\n0.063760 0.451993 0.598823 O\n0.751395 0.971302 0.444279 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Sm",
"Te",
"O"
],
"chemical_system": "O-Sm-Te",
"density": 6.390932637702978,
"density_atomic": 0.06628221550521322,
"volume": 512.9581101181784,
"volume_molar": 9.085605715044855,
"formula_full": "Sm4 Te8 O22",
"formula_reduced": "Sm2Te4O11",
"formula_anonymous": "A2B4C11",
"energy_above_hull": 2.3309574892156864,
"spacegroup": 15
}
]
}