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{
"id": "jvasp-117002",
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"structure_string": "Ta6 Cu4 S12\n1.0\n8.898206 -0.004240 0.000000\n-8.258252 3.313513 0.000000\n0.000000 0.000000 13.116591\nTa Cu S\n6 4 12\ndirect\n0.278341 0.721658 0.248937 Ta\n0.609163 0.390837 0.250700 Ta\n0.943378 0.056623 0.250471 Ta\n0.721659 0.278341 0.748937 Ta\n0.056622 0.943377 0.750471 Ta\n0.390837 0.609162 0.750700 Ta\n0.279483 0.720516 0.034645 Cu\n0.053546 0.946453 0.964969 Cu\n0.720517 0.279483 0.534645 Cu\n0.946454 0.053547 0.464969 Cu\n0.278080 0.721919 0.866459 S\n0.392092 0.607907 0.129378 S\n0.054398 0.945601 0.132627 S\n0.718387 0.281613 0.129088 S\n0.384838 0.615161 0.371847 S\n0.281613 0.718386 0.629088 S\n0.721920 0.278080 0.366459 S\n0.945602 0.054398 0.632627 S\n0.607908 0.392092 0.629378 S\n0.615162 0.384838 0.871847 S\n0.057796 0.942203 0.370880 S\n0.942204 0.057796 0.870880 S\n",
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"structure_string": "Rb12 Cl8 O2\n1.0\n8.940063 0.026104 0.176091\n0.173169 8.938424 0.176091\n0.026538 0.026104 8.941758\nRb Cl O\n12 8 2\ndirect\n0.930318 0.058898 0.712201 Rb\n0.558899 0.430318 0.212201 Rb\n0.941101 0.287799 0.069682 Rb\n0.069682 0.941101 0.287799 Rb\n0.287800 0.069681 0.941101 Rb\n0.787799 0.441100 0.569682 Rb\n0.569682 0.787798 0.441101 Rb\n0.441101 0.569681 0.787799 Rb\n0.058899 0.712200 0.930318 Rb\n0.712200 0.930317 0.058899 Rb\n0.212201 0.558898 0.430318 Rb\n0.430318 0.212200 0.558899 Rb\n0.873389 0.626610 0.250000 Cl\n0.250000 0.873388 0.626611 Cl\n0.626611 0.249999 0.873389 Cl\n0.126611 0.373389 0.750000 Cl\n0.750000 0.126610 0.373389 Cl\n0.373389 0.749999 0.126611 Cl\n0.250000 0.250000 0.250000 Cl\n0.750000 0.749999 0.750000 Cl\n0.000000 0.000000 0.000000 O\n0.500000 0.499999 0.500000 O\n",
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{
"id": "jvasp-59042",
"created_at": "2022-09-04T14:38:36.405800Z",
"updated_at": "2022-09-04T14:38:36.405836Z",
"structure_string": "Sr8 Pd2 O12\n1.0\n6.906228 0.037203 -0.036148\n-0.036531 6.906232 -0.036148\n0.036808 0.037203 6.906225\nSr Pd O\n8 2 12\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750001 0.749999 0.750000 Sr\n0.619427 0.880573 0.250000 Sr\n0.250000 0.619426 0.880574 Sr\n0.880574 0.249999 0.619426 Sr\n0.380574 0.119426 0.750000 Sr\n0.750000 0.380573 0.119426 Sr\n0.119427 0.750000 0.380574 Sr\n0.000000 0.000000 0.000000 Pd\n0.500000 0.499999 0.500000 Pd\n0.441743 0.786001 0.572660 O\n0.058258 0.927339 0.713998 O\n0.927340 0.713997 0.058257 O\n0.713999 0.058257 0.927340 O\n0.213998 0.427340 0.558258 O\n0.286002 0.941742 0.072660 O\n0.558258 0.213998 0.427340 O\n0.941743 0.072659 0.286002 O\n0.072660 0.286001 0.941743 O\n0.572660 0.441742 0.786002 O\n0.427340 0.558257 0.213998 O\n0.786002 0.572659 0.441742 O\n",
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{
"id": "jvasp-117052",
"created_at": "2022-09-04T14:38:47.978520Z",
"updated_at": "2022-09-04T14:38:47.978541Z",
"structure_string": "W4 C6 N12\n1.0\n2.912992 0.000426 -10.327724\n4.371588 2.521936 -0.000001\n0.002297 -0.003982 30.982092\nW C N\n4 6 12\ndirect\n0.000121 0.999958 0.166724 W\n0.000121 0.999923 0.666724 W\n0.999876 0.000056 0.833293 W\n0.999876 0.000069 0.333293 W\n0.007039 0.664259 0.085700 C\n-0.000006 0.664353 0.750007 C\n0.992959 0.671299 0.414318 C\n0.007040 0.328702 0.585700 C\n0.992959 0.335744 0.914318 C\n-0.000005 0.335654 0.250008 C\n0.028180 0.662903 0.386321 N\n0.017093 0.337064 0.549314 N\n0.954918 0.354025 0.195244 N\n0.028180 0.308918 0.886321 N\n0.045074 0.308933 0.304772 N\n0.971814 0.691098 0.113696 N\n0.971814 0.337089 0.613696 N\n0.982906 0.662950 0.450705 N\n0.045074 0.645995 0.804772 N\n0.017092 0.645846 0.049314 N\n0.982907 0.354144 0.950705 N\n0.954917 0.691058 0.695244 N\n",
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{
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"created_at": "2022-09-04T14:38:36.293857Z",
"updated_at": "2022-09-04T14:38:36.293873Z",
"structure_string": "Sr6 B4 S12\n1.0\n5.982843 -0.004553 1.083207\n2.317609 5.515715 1.083207\n0.003682 0.002445 15.438739\nSr B S\n6 4 12\ndirect\n0.022525 0.977475 0.750000 Sr\n0.353068 0.321094 0.586863 Sr\n0.678906 0.646933 0.913138 Sr\n0.646931 0.678908 0.413138 Sr\n0.321093 0.353069 0.086863 Sr\n0.977473 0.022527 0.250000 Sr\n0.532705 0.744408 0.134943 B\n0.744406 0.532707 0.634943 B\n0.467293 0.255594 0.865058 B\n0.255593 0.467295 0.365058 B\n0.473620 0.082382 0.779610 S\n0.082381 0.473622 0.279610 S\n0.526378 0.917620 0.220390 S\n0.124877 0.726554 0.430325 S\n0.232265 0.546269 0.892403 S\n0.546267 0.232267 0.392403 S\n0.767733 0.453733 0.107598 S\n0.875122 0.273449 0.569675 S\n0.726551 0.124879 0.930325 S\n0.273447 0.875124 0.069675 S\n0.917617 0.526380 0.720390 S\n0.453731 0.767736 0.607598 S\n",
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{
"id": "jvasp-119617",
"created_at": "2022-09-04T14:38:36.284366Z",
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"structure_string": "Nd1 P3 H6 O12\n1.0\n6.578574 0.000000 0.000000\n-3.289288 5.697212 0.000000\n-0.000000 -0.000000 6.162451\nNd P H O\n1 3 6 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.283014 0.382139 0.500000 P\n0.617860 0.900874 0.500000 P\n0.099125 0.716986 0.500000 P\n0.966826 0.458887 0.125537 H\n0.541112 0.507940 0.125537 H\n0.492060 0.033173 0.125537 H\n0.966826 0.458887 0.874463 H\n0.541112 0.507940 0.874463 H\n0.492060 0.033173 0.874463 H\n0.981695 0.375564 -0.000000 O\n-0.005855 0.732130 0.710342 O\n0.737984 0.005855 0.710342 O\n0.267869 0.262015 0.710342 O\n-0.005855 0.732130 0.289658 O\n0.093702 0.469209 0.500000 O\n0.267869 0.262015 0.289658 O\n0.375506 0.906297 0.500000 O\n0.530791 0.624493 0.500000 O\n0.624435 0.606132 -0.000000 O\n0.737984 0.005855 0.289658 O\n0.393868 0.018304 -0.000000 O\n",
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{
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"created_at": "2022-09-04T14:38:48.048017Z",
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"structure_string": "Ir4 Pb4 O14\n1.0\n6.366018 -0.000000 3.675422\n2.122006 6.001940 3.675422\n-0.000000 -0.000000 7.350845\nIr Pb O\n4 4 14\ndirect\n0.125000 0.625000 0.624999 Ir\n0.625000 0.125000 0.624999 Ir\n0.625001 0.625000 0.124999 Ir\n0.625001 0.625000 0.624999 Ir\n0.625000 0.125000 0.125000 Pb\n0.125000 0.625000 0.124999 Pb\n0.125000 0.125000 0.624999 Pb\n0.125000 0.125000 0.125000 Pb\n0.546337 0.953664 0.953662 O\n0.953664 0.546337 0.546335 O\n0.953664 0.546337 0.953662 O\n0.546337 0.953664 0.546335 O\n0.953664 0.953664 0.546335 O\n0.546337 0.546337 0.953662 O\n0.703664 0.296337 0.703663 O\n0.296337 0.703664 0.703662 O\n0.296337 0.703664 0.296336 O\n0.250000 0.250000 0.250000 O\n0.296337 0.296337 0.703663 O\n0.703664 0.703664 0.296336 O\n0.703664 0.296337 0.296336 O\n0.000000 0.000000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:38:36.246256Z",
"updated_at": "2022-09-04T14:38:36.246277Z",
"structure_string": "Ca8 Sn2 S12\n1.0\n-0.000578 -6.495785 4.514746\n5.626901 3.247399 4.513375\n-5.624680 3.249346 4.514755\nCa Sn S\n8 2 12\ndirect\n0.750007 0.750001 0.750266 Ca\n0.250010 0.250000 0.250263 Ca\n0.250008 0.636324 0.863937 Ca\n0.636334 0.863677 0.250263 Ca\n0.863683 0.250001 0.636588 Ca\n0.363685 0.136326 0.750262 Ca\n0.136333 0.750000 0.363938 Ca\n0.750010 0.363674 0.136588 Ca\n0.500009 0.499995 0.500271 Sn\n0.000005 0.000003 0.000269 Sn\n0.686904 0.051394 0.935057 S\n0.186903 0.434791 0.551656 S\n0.551402 0.186895 0.435056 S\n0.434800 0.551394 0.187154 S\n0.065219 0.313107 0.948871 S\n0.565216 0.448608 0.813368 S\n0.313118 0.948604 0.065473 S\n0.813116 0.565211 0.448873 S\n0.448613 0.813109 0.565474 S\n0.051401 0.934789 0.687154 S\n0.948618 0.065209 0.313368 S\n0.934799 0.686893 0.051658 S\n",
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"created_at": "2022-09-04T14:38:48.221941Z",
"updated_at": "2022-09-04T14:38:48.221969Z",
"structure_string": "Sr6 Zr6 N10\n1.0\n5.908171 0.008828 -1.194319\n-2.515188 7.449002 -2.904621\n0.028110 -0.035135 9.021639\nSr Zr N\n6 6 10\ndirect\n0.746612 0.438958 0.591817 Sr\n0.253387 0.561042 0.408184 Sr\n0.645801 0.800642 0.898589 Sr\n0.354199 0.199358 0.101412 Sr\n0.728857 0.687080 0.253361 Sr\n0.271142 0.312921 0.746640 Sr\n0.891442 0.132783 0.297614 Zr\n0.332124 0.013292 0.358981 Zr\n0.108557 0.867218 0.702387 Zr\n0.123589 0.684122 0.005614 Zr\n0.876410 0.315879 0.994387 Zr\n0.667876 0.986708 0.641019 Zr\n0.180700 0.666295 0.776528 N\n0.995282 0.093601 0.843779 N\n0.004717 0.906399 0.156222 N\n0.731040 0.737493 0.562928 N\n0.268960 0.262508 0.437072 N\n0.763872 0.502117 0.913325 N\n0.236128 0.497884 0.086675 N\n0.271320 0.899055 0.524413 N\n0.728680 0.100945 0.475587 N\n0.819300 0.333705 0.223472 N\n",
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],
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{
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"created_at": "2022-09-04T14:38:36.225870Z",
"updated_at": "2022-09-04T14:38:36.225884Z",
"structure_string": "Sr6 B4 O12\n1.0\n6.681831 -0.033637 0.549812\n0.503672 6.662906 0.549812\n-0.036460 -0.033637 6.704315\nSr B O\n6 4 12\ndirect\n0.605045 0.894955 0.250000 Sr\n0.894955 0.249999 0.605045 Sr\n0.394955 0.105045 0.749999 Sr\n0.750000 0.394955 0.105045 Sr\n0.105045 0.750000 0.394954 Sr\n0.250000 0.605045 0.894954 Sr\n0.384040 0.384040 0.384039 B\n0.115960 0.115960 0.115960 B\n0.884039 0.884039 0.884039 B\n0.615960 0.615960 0.615960 B\n0.772596 0.604192 0.466553 O\n0.466553 0.772596 0.604191 O\n0.604192 0.466553 0.772596 O\n0.727403 0.033446 0.895807 O\n0.104192 0.272596 0.966553 O\n0.966554 0.104191 0.272596 O\n0.533446 0.227403 0.395808 O\n0.395808 0.533446 0.227403 O\n0.227403 0.395808 0.533446 O\n0.895808 0.727404 0.033446 O\n0.033446 0.895808 0.727403 O\n0.272596 0.966554 0.104191 O\n",
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{
"id": "jvasp-30484",
"created_at": "2022-09-04T14:38:36.037951Z",
"updated_at": "2022-09-04T14:38:36.037972Z",
"structure_string": "Sn10 O12\n1.0\n0.000000 -4.941669 0.000000\n-13.903855 0.000000 0.450879\n-0.014460 0.000000 -5.860402\nSn O\n10 12\ndirect\n0.998580 0.902795 0.820894 Sn\n0.001762 0.691726 0.347138 Sn\n0.501421 0.902794 0.320894 Sn\n0.498580 0.097205 0.679105 Sn\n0.501762 0.308274 0.152862 Sn\n0.001421 0.097205 0.179105 Sn\n0.998238 0.308274 0.652862 Sn\n0.500000 0.500000 0.500000 Sn\n0.498238 0.691726 0.847138 Sn\n0.000000 0.500000 -0.000000 Sn\n0.176595 0.956056 0.132060 O\n0.323405 0.956056 0.632060 O\n0.674796 0.637384 0.534189 O\n0.823405 0.043944 0.867940 O\n0.676595 0.043944 0.367940 O\n0.825205 0.637384 0.034189 O\n0.802455 0.443625 0.709254 O\n0.325205 0.362616 0.465810 O\n0.174795 0.362616 0.965810 O\n0.302455 0.556375 0.790745 O\n0.197545 0.556375 0.290746 O\n0.697546 0.443625 0.209254 O\n",
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{
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"created_at": "2022-09-04T14:38:48.346018Z",
"updated_at": "2022-09-04T14:38:48.346038Z",
"structure_string": "Nd2 Fe15 Co2 H3\n1.0\n6.328654 0.010050 0.693674\n0.622885 6.297934 0.693674\n0.011075 0.010050 6.366547\nNd Fe Co H\n2 15 2 3\ndirect\n0.654788 0.654789 0.654789 Nd\n0.345210 0.345210 0.345210 Nd\n0.662457 0.149932 0.662458 Fe\n0.149931 0.662458 0.662458 Fe\n0.662457 0.662458 0.149931 Fe\n0.337541 0.850067 0.337541 Fe\n0.850067 0.337542 0.337541 Fe\n0.337541 0.337542 0.850068 Fe\n0.717186 0.000000 0.282813 Fe\n0.282813 0.717186 -0.000001 Fe\n0.282813 0.000000 0.717187 Fe\n-0.000001 0.717186 0.282813 Fe\n0.717186 0.282813 -0.000001 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.500000 0.000000 -0.000000 Fe\n-0.000000 0.000000 0.500000 Fe\n-0.000001 0.282813 0.717187 Fe\n0.905266 0.905268 0.905268 Co\n0.094731 0.094732 0.094732 Co\n-0.000001 0.500000 0.500000 H\n0.499999 0.500000 -0.000001 H\n0.499999 0.000000 0.500000 H\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Nd",
"Fe",
"Co",
"H"
],
"chemical_system": "Co-Fe-H-Nd",
"density": 8.16466368545302,
"density_atomic": 0.08674177242409728,
"volume": 253.6263600014737,
"volume_molar": 6.942607456251402,
"formula_full": "Nd2 Fe15 Co2 H3",
"formula_reduced": "Nd2Fe15Co2H3",
"formula_anonymous": "A2B2C3D15",
"energy_above_hull": 3.98694715,
"spacegroup": 166
}
]
}