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{
"id": "jvasp-57325",
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"updated_at": "2022-09-04T14:38:14.456370Z",
"structure_string": "Rb2 Zr2 Mn2 F14\n1.0\n0.000000 6.440938 -0.019952\n8.328518 0.000000 0.000000\n0.000000 -2.975734 -5.712330\nRb Zr Mn F\n2 2 2 14\ndirect\n0.000000 0.500000 0.500000 Rb\n0.000000 0.000000 0.500000 Rb\n0.690958 0.250000 0.808726 Zr\n0.309043 0.750000 0.191274 Zr\n0.308330 0.250000 0.191378 Mn\n0.691671 0.750000 0.808622 Mn\n0.298978 0.504915 0.201155 F\n0.496476 0.750000 0.004014 F\n0.503525 0.250000 0.995985 F\n0.943222 0.250000 0.160943 F\n0.665192 0.250000 0.467619 F\n0.298978 0.995085 0.201155 F\n0.701023 0.495085 0.798845 F\n0.056778 0.750000 0.839056 F\n0.967889 0.750000 0.165409 F\n0.334809 0.750000 0.532381 F\n0.338759 0.250000 0.556373 F\n0.661242 0.750000 0.443626 F\n0.701023 0.004915 0.798845 F\n0.032112 0.250000 0.834590 F\n",
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{
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"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.223532 0.000000 0.000000\n-1.611766 2.791650 -0.000009\n0.000000 -0.000098 34.107397\nMo W Se S\n2 2 2 6\ndirect\n0.333320 0.666643 0.093497 Mo\n0.666672 0.333346 0.282411 Mo\n0.333325 0.666654 0.471970 W\n0.666676 0.333355 0.655036 W\n0.333342 0.666687 0.332566 Se\n0.333331 0.666666 0.232253 Se\n0.333347 0.666699 0.700880 S\n0.666652 0.333304 0.047904 S\n0.666655 0.333311 0.426078 S\n0.666660 0.333321 0.139150 S\n0.666667 0.333336 0.517845 S\n0.333337 0.666678 0.609159 S\n",
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{
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"updated_at": "2022-09-04T14:38:42.238209Z",
"structure_string": "Zr10 Si6 N2\n1.0\n7.934862 -0.000000 0.000000\n-3.967430 6.871792 0.000000\n-0.000000 -0.000000 5.629274\nZr Si N\n10 6 2\ndirect\n0.233335 0.000000 0.750000 Zr\n0.333333 0.666666 -0.000000 Zr\n0.666666 0.333333 0.500000 Zr\n0.333333 0.666666 0.500000 Zr\n0.233335 0.233335 0.250000 Zr\n0.666666 0.333333 -0.000000 Zr\n-0.000000 0.766664 0.250000 Zr\n-0.000000 0.233335 0.750000 Zr\n0.766665 0.000000 0.250000 Zr\n0.766664 0.766664 0.750000 Zr\n0.595411 0.000000 0.750000 Si\n0.404589 0.000000 0.250000 Si\n-0.000000 0.595411 0.750000 Si\n-0.000000 0.404589 0.250000 Si\n0.404589 0.404589 0.750000 Si\n0.595411 0.595411 0.250000 Si\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
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{
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"updated_at": "2022-09-04T14:37:18.815189Z",
"structure_string": "Ba6 Si2 O10\n1.0\n6.450507 0.000000 -3.519085\n-1.919843 6.158184 -3.519085\n0.016718 0.022723 7.702096\nBa Si O\n6 2 10\ndirect\n0.250000 0.250000 0.500000 Ba\n0.181473 0.681472 -0.000001 Ba\n0.318528 0.181472 -0.000000 Ba\n0.681473 0.818527 -0.000001 Ba\n0.818528 0.318527 -0.000001 Ba\n0.750001 0.749999 0.499999 Ba\n0.250000 0.749999 0.499999 Si\n0.750001 0.250000 0.500000 Si\n0.500000 0.500000 -0.000001 O\n0.209952 0.709951 0.675101 O\n0.709952 0.465150 0.675101 O\n0.965151 0.209951 0.675101 O\n0.290049 0.534849 0.324898 O\n0.034850 0.790048 0.324898 O\n0.790049 0.290048 0.324898 O\n0.534850 0.034849 0.324898 O\n0.465151 0.965149 0.675101 O\n0.000000 0.000000 0.000000 O\n",
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},
{
"id": "jvasp-119331",
"created_at": "2022-09-04T14:38:50.573134Z",
"updated_at": "2022-09-04T14:38:50.573161Z",
"structure_string": "Li2 Mn7 F16\n1.0\n6.008450 -0.020072 7.176193\n2.593699 5.419834 7.176193\n-0.031976 -0.020072 9.359391\nLi Mn F\n2 7 16\ndirect\n0.674648 0.674649 0.674649 Li\n0.325351 0.325351 0.325351 Li\n0.000000 0.000000 0.000000 Mn\n0.114724 0.482337 0.733178 Mn\n0.517662 0.266823 0.885276 Mn\n0.266822 0.885276 0.517663 Mn\n0.733177 0.114725 0.482337 Mn\n0.482337 0.733177 0.114724 Mn\n0.885276 0.517663 0.266822 Mn\n0.829974 0.400726 0.174228 F\n0.599274 0.825771 0.170026 F\n0.376976 0.809465 -0.073859 F\n0.809465 -0.073859 0.376975 F\n0.825771 0.170026 0.599274 F\n0.403023 0.403024 0.403023 F\n0.596976 0.596976 0.596976 F\n0.400725 0.174229 0.829974 F\n0.190534 0.073859 0.623025 F\n0.623024 0.190535 0.073859 F\n0.073859 0.623024 0.190535 F\n0.170025 0.599274 0.825772 F\n-0.073860 0.376975 0.809465 F\n0.779213 0.779213 0.779213 F\n0.174228 0.829974 0.400726 F\n0.220786 0.220787 0.220787 F\n",
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{
"id": "jvasp-119148",
"created_at": "2022-09-04T14:38:50.090317Z",
"updated_at": "2022-09-04T14:38:50.090336Z",
"structure_string": "Sm4 Ti4 S4 O9\n1.0\n6.776292 -0.004445 6.268555\n5.772012 3.549934 6.268555\n0.023811 0.006728 12.773087\nSm Ti S O\n4 4 4 9\ndirect\n0.867376 0.867373 0.821586 Sm\n0.141569 0.141569 0.160030 Sm\n0.154904 0.154904 0.690369 Sm\n0.844512 0.844509 0.311733 Sm\n0.879204 0.879201 0.544590 Ti\n0.117802 0.117802 0.462954 Ti\n0.433549 0.433548 0.968730 Ti\n0.565425 0.565422 0.030734 Ti\n0.545277 0.545276 0.656296 S\n0.461245 0.461244 0.350906 S\n0.291857 0.291857 0.734657 S\n0.693511 0.693508 0.279157 S\n0.037534 0.037534 0.098841 O\n0.767328 0.767325 0.560239 O\n0.233788 0.233788 0.439126 O\n0.588511 0.588510 0.864754 O\n0.409089 0.409088 0.137638 O\n0.322476 0.322476 0.974551 O\n0.680240 0.680237 0.016525 O\n0.959721 0.959718 0.906369 O\n0.983590 0.983587 0.542815 O\n",
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"formula_full": "Sm4 Ti4 S4 O9",
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},
{
"id": "jvasp-45563",
"created_at": "2022-09-04T14:37:13.437007Z",
"updated_at": "2022-09-04T14:37:13.437033Z",
"structure_string": "Ti8 O16\n1.0\n5.183303 0.000000 0.000000\n0.000000 5.987251 0.000000\n0.000000 0.000000 9.893183\nTi O\n8 16\ndirect\n0.493217 0.500000 0.736237 Ti\n0.493217 0.500000 0.263763 Ti\n0.506783 0.000000 0.763762 Ti\n0.506783 0.000000 0.236237 Ti\n0.000000 0.250000 0.750000 Ti\n0.000000 0.750000 0.250000 Ti\n0.000000 0.750000 0.750000 Ti\n0.000000 0.250000 0.250000 Ti\n0.333055 0.751088 0.348190 O\n0.333055 0.248912 0.651810 O\n0.333055 0.248912 0.348190 O\n0.333055 0.751088 0.651810 O\n0.666945 0.748912 0.151810 O\n0.666945 0.251088 0.848190 O\n0.832949 0.000000 0.345533 O\n0.166607 0.000000 0.150512 O\n0.167051 0.500000 0.154466 O\n0.167051 0.500000 0.845533 O\n0.666945 0.748912 0.848190 O\n0.166607 0.000000 0.849488 O\n0.833392 0.500000 0.349488 O\n0.833392 0.500000 0.650511 O\n0.832949 0.000000 0.654466 O\n0.666945 0.251088 0.151810 O\n",
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{
"id": "jvasp-95572",
"created_at": "2022-09-04T14:36:06.426544Z",
"updated_at": "2022-09-04T14:36:06.426582Z",
"structure_string": "Na2 Nd2 S4 O16\n1.0\n6.308349 0.032558 -0.714186\n-0.191511 6.861498 -1.053842\n-0.033862 0.008114 7.094667\nNa Nd S O\n2 2 4 16\ndirect\n0.061800 0.689287 0.285313 Na\n0.938200 0.310713 0.714687 Na\n0.638342 0.805869 0.795156 Nd\n0.361658 0.194132 0.204844 Nd\n0.567661 0.710539 0.285699 S\n0.432340 0.289461 0.714302 S\n0.132026 0.818229 0.785113 S\n0.867975 0.181771 0.214887 S\n0.553893 0.109198 0.685620 O\n0.446108 0.890802 0.314380 O\n0.308390 0.295334 0.879273 O\n0.691611 0.704667 0.120727 O\n0.586576 0.455958 0.748538 O\n0.018713 0.025503 0.250585 O\n0.981288 0.974497 0.749415 O\n0.003996 0.661173 0.842374 O\n0.996005 0.338827 0.157626 O\n0.245445 0.746302 0.619613 O\n0.754556 0.253698 0.380388 O\n0.718183 0.700876 0.460780 O\n0.281818 0.299124 0.539220 O\n0.413425 0.544043 0.251462 O\n0.302950 0.893016 0.944504 O\n0.697051 0.106984 0.055496 O\n",
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{
"id": "jvasp-112040",
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"structure_string": "H10 C16 N2 O4\n1.0\n5.037053 0.339335 -0.010604\n-0.039527 5.753958 -0.046616\n0.022902 -0.017691 10.589655\nH C N O\n10 16 2 4\ndirect\n0.157172 0.936818 0.319394 H\n0.860171 0.058981 0.134871 H\n0.718741 0.620459 0.737078 H\n0.400138 0.947156 0.799103 H\n0.131224 0.420928 0.070931 H\n0.184867 0.749709 0.069810 H\n0.198825 0.260816 0.328459 H\n0.711438 0.122624 0.651252 H\n0.397714 0.451440 0.590625 H\n0.877670 0.568895 0.263417 H\n0.606567 0.021992 0.973351 C\n0.144873 0.436628 0.878793 C\n0.832264 0.964645 0.046715 C\n0.011250 0.785938 0.010778 C\n0.966457 0.652626 0.901725 C\n0.751526 0.718435 0.823520 C\n0.571813 0.903774 0.858476 C\n0.407443 0.174616 0.043697 C\n0.021843 0.295115 0.385554 C\n0.844410 0.473445 0.349649 C\n0.970156 0.158895 0.491146 C\n0.750001 0.222601 0.567152 C\n0.572534 0.408728 0.532852 C\n0.613799 0.528586 0.420390 C\n0.418741 0.680481 0.348662 C\n0.146327 0.942075 0.512370 C\n0.241671 0.854466 0.395472 N\n0.226337 0.342493 0.995566 N\n0.206371 0.349838 0.776032 O\n0.194819 0.848718 0.613991 O\n0.415916 0.654088 0.232248 O\n0.400444 0.152879 0.160091 O\n",
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},
{
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"updated_at": "2022-09-04T14:37:06.643421Z",
"structure_string": "Sr2 Y4 S8\n1.0\n7.361283 -0.015446 0.000000\n-2.468324 6.935135 -0.000000\n-2.446479 -3.459843 6.019381\nSr Y S\n2 4 8\ndirect\n0.625000 0.375000 0.250000 Sr\n0.875000 0.125000 0.750000 Sr\n0.128591 0.750001 0.878591 Y\n0.250000 0.628591 0.378591 Y\n0.371409 0.250000 0.621409 Y\n0.750000 0.871409 0.121409 Y\n0.487494 0.983920 0.849718 S\n0.137775 0.134201 0.150282 S\n0.362225 0.512507 0.996426 S\n0.634201 0.637775 0.650281 S\n0.483920 0.987494 0.349718 S\n0.012508 0.862226 0.496426 S\n0.865799 0.516080 0.003574 S\n0.016081 0.365800 0.503574 S\n",
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{
"id": "jvasp-119750",
"created_at": "2022-09-04T14:38:52.366364Z",
"updated_at": "2022-09-04T14:38:52.366396Z",
"structure_string": "Li8 Mn4 F16\n1.0\n6.027405 -0.000000 0.000000\n0.000000 6.027405 0.000000\n-0.000000 -0.000000 8.453029\nLi Mn F\n8 4 16\ndirect\n-0.000000 0.214403 -0.000000 Li\n-0.000000 0.785597 0.500000 Li\n0.250825 0.250825 0.625000 Li\n0.250825 0.749174 0.875000 Li\n0.214403 0.000000 0.250000 Li\n0.785597 0.000000 0.750000 Li\n0.749174 0.250825 0.375000 Li\n0.749174 0.749174 0.125000 Li\n0.777632 0.500000 0.750000 Mn\n0.500000 0.777632 0.500000 Mn\n0.500000 0.222367 -0.000000 Mn\n0.222367 0.500000 0.250000 Mn\n0.759047 -0.001661 0.987077 F\n0.759047 0.001661 0.512924 F\n0.753153 0.478006 0.000843 F\n0.753153 0.521993 0.499157 F\n0.478006 0.753153 0.249157 F\n0.478006 0.246846 0.250843 F\n0.521993 0.753153 0.750843 F\n-0.001661 0.759047 0.262924 F\n0.246846 0.478006 -0.000843 F\n0.246846 0.521993 0.500843 F\n0.240952 0.001661 0.487076 F\n0.240952 -0.001661 0.012924 F\n0.001661 0.240952 0.762924 F\n-0.001661 0.240952 0.237076 F\n0.521993 0.246846 0.749157 F\n0.001661 0.759047 0.737077 F\n",
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{
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"created_at": "2022-09-04T14:36:14.938014Z",
"updated_at": "2022-09-04T14:36:14.938041Z",
"structure_string": "Ce4 Ga4 Pd8\n1.0\n5.753710 -0.000000 0.000000\n-0.000000 7.028079 0.000000\n0.000000 0.000000 7.594592\nCe Ga Pd\n4 4 8\ndirect\n0.845087 0.250000 0.538445 Ce\n0.154913 0.750000 0.461555 Ce\n0.345087 0.750000 0.961555 Ce\n0.654913 0.250000 0.038445 Ce\n0.657083 0.750000 0.612939 Ga\n0.342917 0.250000 0.387060 Ga\n0.842917 0.750000 0.112940 Ga\n0.157083 0.250000 0.887060 Ga\n0.915095 0.549969 0.816638 Pd\n0.584904 0.950031 0.316638 Pd\n0.584904 0.549969 0.316638 Pd\n0.415095 0.450031 0.683361 Pd\n0.415095 0.049969 0.683361 Pd\n0.915095 0.950031 0.816638 Pd\n0.084905 0.049969 0.183361 Pd\n0.084905 0.450031 0.183361 Pd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ce",
"Ga",
"Pd"
],
"chemical_system": "Ce-Ga-Pd",
"density": 9.141778814632618,
"density_atomic": 0.05209918528010971,
"volume": 307.1065298617719,
"volume_molar": 11.558992194642085,
"formula_full": "Ce4 Ga4 Pd8",
"formula_reduced": "CeGaPd2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.0659048062499998,
"spacegroup": 62
}
]
}