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{
"id": "jvasp-112231",
"created_at": "2022-09-04T14:38:47.135234Z",
"updated_at": "2022-09-04T14:38:47.135262Z",
"structure_string": "H12 Pb1 C8 O4\n1.0\n3.973550 -0.082197 -0.188020\n-0.897760 4.237805 -0.082016\n-0.193053 0.036372 12.959467\nH Pb C O\n12 1 8 4\ndirect\n0.489076 0.236134 0.543409 H\n0.053121 0.143475 0.575839 H\n0.022995 0.161652 0.161910 H\n0.594626 0.093718 0.199687 H\n0.398927 0.717475 0.451774 H\n0.250998 0.194189 0.352134 H\n0.168771 0.684486 0.260707 H\n0.742505 0.617041 0.299314 H\n0.940262 0.667724 0.075600 H\n0.504335 0.575033 0.108061 H\n0.970540 0.649616 0.489533 H\n0.824731 0.126757 0.390740 H\n0.996677 0.905554 0.825733 Pb\n0.376176 0.542226 0.658680 C\n0.270223 0.340116 0.560811 C\n0.173746 0.529305 0.468598 C\n0.047917 0.316011 0.372414 C\n0.945592 0.495228 0.279034 C\n0.819765 0.281920 0.182855 C\n0.723191 0.471072 0.090645 C\n0.617184 0.268915 0.992786 C\n0.224853 0.452269 0.742169 O\n0.606296 0.798141 0.656709 O\n0.768533 0.358802 0.909296 O\n0.387007 0.013042 -0.005233 O\n",
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{
"id": "jvasp-117381",
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"structure_string": "La8 Cu2 Ni2 O16\n1.0\n3.772981 0.000598 0.485797\n-2.028133 6.690495 0.865675\n-0.005481 0.101991 14.966225\nLa Cu Ni O\n8 2 2 16\ndirect\n0.479671 0.118880 0.159180 La\n0.979673 0.618880 0.659179 La\n0.020326 0.381119 0.340820 La\n0.520328 0.881121 0.840819 La\n0.226567 0.863662 0.408472 La\n0.726574 0.363662 0.908471 La\n0.273435 0.636341 0.091526 La\n0.773430 0.136338 0.591528 La\n-0.000001 0.000004 0.000001 Cu\n0.499998 0.499996 0.499999 Cu\n0.750001 0.749996 0.249999 Ni\n0.250000 0.249997 0.750001 Ni\n0.364091 0.178277 0.448747 O\n0.371951 0.369415 0.626029 O\n0.871952 0.869417 0.126029 O\n0.635909 0.821723 0.551254 O\n0.135904 0.321724 0.051255 O\n0.864092 0.678275 0.948747 O\n0.387051 0.565246 0.791540 O\n0.000001 0.499999 0.500001 O\n0.112951 0.934753 0.708461 O\n0.612952 0.434752 0.208462 O\n0.750002 0.250001 0.749999 O\n0.249996 0.749996 0.250000 O\n0.628050 0.630586 0.373973 O\n0.500002 0.000000 -0.000001 O\n0.887045 0.065246 0.291541 O\n0.128058 0.130587 0.873970 O\n",
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{
"id": "jvasp-113788",
"created_at": "2022-09-04T14:38:49.800514Z",
"updated_at": "2022-09-04T14:38:49.800532Z",
"structure_string": "Ba2 Zr1 In1 O6\n1.0\n5.211313 0.000000 3.008753\n1.737104 4.913273 3.008753\n-0.000000 -0.000000 6.017505\nBa Zr In O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.750000 0.750001 Ba\n0.499999 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 In\n0.254223 0.254224 0.745777 O\n0.745775 0.745776 0.254224 O\n0.254223 0.745776 0.254224 O\n0.745776 0.254224 0.745777 O\n0.745776 0.254224 0.254224 O\n0.254223 0.745776 0.745777 O\n",
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{
"id": "jvasp-117041",
"created_at": "2022-09-04T14:38:49.430805Z",
"updated_at": "2022-09-04T14:38:49.430836Z",
"structure_string": "Li1 Cu6 O1 F11\n1.0\n5.667936 0.043637 0.281013\n-0.442435 4.680425 -0.473125\n-0.057292 0.097987 8.166608\nLi Cu O F\n1 6 1 11\ndirect\n0.939254 0.193418 0.286889 Li\n0.013921 0.987262 0.975196 Cu\n0.509898 0.489680 0.003462 Cu\n0.350910 0.978795 0.314486 Cu\n0.712778 0.638046 0.367206 Cu\n0.181705 0.496324 0.656037 Cu\n0.675649 0.001766 0.679521 Cu\n0.512585 0.691727 0.208046 O\n0.205880 0.705373 0.874919 F\n0.485299 0.286579 0.783314 F\n0.869216 0.707274 0.573131 F\n0.406787 0.783291 0.565559 F\n0.018113 0.809332 0.259064 F\n0.178801 0.280540 0.437154 F\n0.829529 0.265202 0.087961 F\n0.971280 0.207267 0.749898 F\n0.290575 0.190997 0.085877 F\n0.652219 0.208702 0.406314 F\n0.720619 0.772868 0.904718 F\n",
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{
"id": "jvasp-117269",
"created_at": "2022-09-04T14:38:47.137725Z",
"updated_at": "2022-09-04T14:38:47.137746Z",
"structure_string": "Y6 Cu2 Si2 Se14\n1.0\n10.323705 -0.000000 0.000000\n-5.161853 8.940590 0.000000\n-0.000000 -0.000000 6.014837\nY Cu Si Se\n6 2 2 14\ndirect\n0.222517 0.356227 0.923117 Y\n0.643773 0.866290 0.923117 Y\n0.866290 0.222517 0.423117 Y\n0.777483 0.643773 0.423117 Y\n0.133710 0.777483 0.923117 Y\n0.356227 0.133710 0.423117 Y\n0.000000 0.000000 0.969587 Cu\n0.000000 0.000000 0.469586 Cu\n0.666666 0.333333 0.834646 Si\n0.333333 0.666667 0.334646 Si\n0.100634 0.837668 0.452945 Se\n0.899366 0.162332 0.952945 Se\n0.666666 0.333333 0.213121 Se\n0.901200 0.478746 0.678791 Se\n0.333333 0.666667 0.713121 Se\n0.577545 0.098799 0.678791 Se\n0.422455 0.901201 0.178791 Se\n0.478746 0.577545 0.178791 Se\n0.162332 0.262965 0.452945 Se\n0.262965 0.100633 0.952945 Se\n0.098799 0.521254 0.178791 Se\n0.837668 0.737035 0.952945 Se\n0.737035 0.899367 0.452945 Se\n0.521254 0.422455 0.678791 Se\n",
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{
"id": "jvasp-119489",
"created_at": "2022-09-04T14:38:51.407319Z",
"updated_at": "2022-09-04T14:38:51.407343Z",
"structure_string": "Na2 Ho2 Ti4 O12\n1.0\n5.291313 -0.000000 0.000000\n0.000000 5.514007 0.000000\n-0.000000 -0.000000 7.586207\nNa Ho Ti O\n2 2 4 12\ndirect\n0.494856 0.714372 0.500000 Na\n0.994855 0.285629 -0.000000 Na\n0.016600 0.177178 0.500000 Ho\n0.516600 0.822823 -0.000000 Ho\n0.511909 0.265309 0.752456 Ti\n0.011909 0.734692 0.252456 Ti\n0.511909 0.265309 0.247544 Ti\n0.011909 0.734692 0.747544 Ti\n0.602601 0.277365 0.500000 O\n0.919421 0.774161 0.500000 O\n0.282826 0.960434 0.708638 O\n0.188525 0.442430 0.303397 O\n0.688525 0.557571 0.196604 O\n0.282826 0.960434 0.291363 O\n0.688525 0.557571 0.803397 O\n0.782826 0.039567 0.208638 O\n0.102601 0.722635 -0.000000 O\n0.188525 0.442430 0.696604 O\n0.782826 0.039567 0.791363 O\n0.419421 0.225839 -0.000000 O\n",
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},
{
"id": "jvasp-122004",
"created_at": "2022-09-04T14:38:54.672926Z",
"updated_at": "2022-09-04T14:38:54.672942Z",
"structure_string": "Li3 Mn2 Co1 O6\n1.0\n2.889975 0.008588 -0.687491\n-0.813750 5.699144 -1.339327\n0.028266 0.014701 6.390171\nLi Mn Co O\n3 2 1 6\ndirect\n-0.000000 0.500000 -0.000000 Li\n0.659373 0.834499 0.328896 Li\n0.340627 0.165500 0.671103 Li\n0.678469 0.323949 0.332505 Mn\n0.321531 0.676051 0.667494 Mn\n0.000000 0.000000 0.000000 Co\n0.466903 0.773950 0.987119 O\n0.199933 0.083147 0.321280 O\n0.857892 0.421933 0.657446 O\n0.533096 0.226050 0.012881 O\n0.142107 0.578067 0.342553 O\n0.800067 0.916852 0.678719 O\n",
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"formula_full": "Li3 Mn2 Co1 O6",
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{
"id": "jvasp-117430",
"created_at": "2022-09-04T14:38:49.871318Z",
"updated_at": "2022-09-04T14:38:49.871340Z",
"structure_string": "Mn3 Fe1 P4 O16\n1.0\n5.883557 -0.000000 0.000000\n0.000000 4.790427 0.029751\n-0.000000 0.013187 9.713774\nMn Fe P O\n3 1 4 16\ndirect\n0.500000 0.913254 0.283340 Mn\n0.500000 0.582621 0.782005 Mn\n-0.000000 0.416283 0.216266 Mn\n-0.000000 0.067266 0.722161 Fe\n-0.000000 0.885634 0.404653 P\n-0.000000 0.610169 0.909590 P\n0.500000 0.392848 0.094004 P\n0.500000 0.113054 0.593458 P\n0.706929 0.260205 0.662876 O\n-0.000000 0.203025 0.377152 O\n-0.000000 0.297606 0.883562 O\n0.293605 0.242874 0.163328 O\n0.706396 0.242874 0.163328 O\n0.500000 0.347164 0.937044 O\n-0.000000 0.665713 0.065351 O\n0.500000 0.794888 0.621131 O\n0.204468 0.763064 0.836883 O\n0.500000 0.709419 0.119869 O\n0.293072 0.260205 0.662876 O\n0.793605 0.738228 0.333952 O\n0.206395 0.738228 0.333952 O\n-0.000000 0.837523 0.560174 O\n0.795533 0.763064 0.836883 O\n0.500000 0.154806 0.436153 O\n",
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"formula_full": "Mn3 Fe1 P4 O16",
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{
"id": "jvasp-122016",
"created_at": "2022-09-04T14:38:51.386131Z",
"updated_at": "2022-09-04T14:38:51.386152Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.523523 -0.140480 -1.293956\n-0.199543 5.539884 -1.416724\n0.046971 0.050251 6.380494\nLi Mn Co O\n7 2 3 12\ndirect\n0.822448 0.832956 0.323583 Li\n0.658210 0.164546 0.674744 Li\n0.494513 0.505539 0.996415 Li\n0.339638 0.834375 0.332607 Li\n0.182845 0.163514 0.677632 Li\n0.001258 0.499998 0.995963 Li\n0.498149 0.997760 0.996205 Li\n0.003650 0.995082 0.997428 Mn\n0.826475 0.330060 0.331275 Mn\n0.332496 0.330647 0.330988 Co\n0.169851 0.670401 0.668863 Co\n0.665764 0.670049 0.668118 Co\n0.921143 0.901647 0.680215 O\n0.077603 0.097203 0.321208 O\n0.915444 0.432385 0.651531 O\n0.759573 0.758992 0.986615 O\n0.588303 0.108383 0.340276 O\n0.412568 0.438913 0.651037 O\n0.236187 0.758980 0.989677 O\n0.585451 0.564903 0.343814 O\n0.416730 0.892947 0.662574 O\n0.240108 0.240048 0.011931 O\n0.084912 0.566110 0.349441 O\n0.766677 0.244552 0.017849 O\n",
"nsites": 24,
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{
"id": "jvasp-119455",
"created_at": "2022-09-04T14:38:49.739176Z",
"updated_at": "2022-09-04T14:38:49.739194Z",
"structure_string": "Rb2 Cr2 S4 O16\n1.0\n4.857921 -0.004745 -0.004504\n2.440056 8.176793 4.179740\n0.007246 -0.143693 8.607114\nRb Cr S O\n2 2 4 16\ndirect\n0.290420 0.500007 0.249989 Rb\n0.709584 0.499998 0.749961 Rb\n0.500016 -0.000004 0.500002 Cr\n-0.000013 -0.000001 0.000004 Cr\n0.588180 0.806735 0.914293 S\n0.105054 0.806703 0.414300 S\n0.411788 0.193264 0.085712 S\n0.894983 0.193294 0.585703 S\n0.617860 0.155529 0.566584 O\n0.304037 0.066379 0.071891 O\n0.061939 0.817188 0.235689 O\n0.620706 0.817172 0.735694 O\n0.129583 0.066466 0.571801 O\n0.726653 0.155544 0.066562 O\n0.870480 0.933533 0.428219 O\n0.877084 0.358388 0.460708 O\n0.382186 0.844469 0.433397 O\n0.695922 0.933627 0.928104 O\n0.379286 0.182818 0.264315 O\n0.264512 0.358329 0.960695 O\n0.122946 0.641611 0.539299 O\n0.735441 0.641673 0.039326 O\n0.273312 0.844461 -0.066561 O\n-0.061942 0.182812 0.764315 O\n",
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],
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"formula_full": "Rb2 Cr2 S4 O16",
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{
"id": "jvasp-119429",
"created_at": "2022-09-04T14:38:51.378989Z",
"updated_at": "2022-09-04T14:38:51.379010Z",
"structure_string": "Mg2 Cu4 Si2 Se8\n1.0\n6.571608 -0.000000 0.000000\n0.000000 6.835380 0.000000\n0.000000 -0.000000 7.997721\nMg Cu Si Se\n2 4 2 8\ndirect\n0.994960 0.653651 0.500000 Mg\n0.494960 0.346349 -0.000000 Mg\n0.007718 0.177868 0.752638 Cu\n0.007718 0.177868 0.247362 Cu\n0.507719 0.822132 0.747361 Cu\n0.507719 0.822132 0.252638 Cu\n0.497539 0.324686 0.500000 Si\n0.997539 0.675314 -0.000000 Si\n0.375050 0.158446 0.733163 Se\n0.375050 0.158446 0.266837 Se\n0.875050 0.841554 0.766837 Se\n0.875050 0.841554 0.233163 Se\n0.851443 0.304968 0.500000 Se\n0.351443 0.695032 -0.000000 Se\n0.390323 0.648146 0.500000 Se\n0.890323 0.351854 -0.000000 Se\n",
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{
"id": "jvasp-119169",
"created_at": "2022-09-04T14:38:52.111270Z",
"updated_at": "2022-09-04T14:38:52.111295Z",
"structure_string": "Mg2 Ag4 P4 S12\n1.0\n6.336286 -0.016425 0.470331\n-3.200546 5.468574 0.470331\n0.032399 0.056333 13.466802\nMg Ag P S\n2 4 4 12\ndirect\n0.418417 0.581582 0.250000 Mg\n0.581582 0.418416 0.750000 Mg\n0.042286 0.875694 0.364725 Ag\n0.957713 0.124304 0.635275 Ag\n0.124304 0.957713 0.135275 Ag\n0.875695 0.042285 0.864725 Ag\n0.219632 0.719988 0.835294 P\n0.780367 0.280010 0.164706 P\n0.280010 0.780366 0.664706 P\n0.719989 0.219632 0.335294 P\n0.870743 0.428885 0.878289 S\n0.129256 0.571113 0.121710 S\n0.262134 0.038909 0.882172 S\n0.737865 0.961089 0.117828 S\n0.961090 0.737864 0.617827 S\n0.480458 0.646256 0.880877 S\n0.646257 0.480457 0.380877 S\n0.353742 0.519541 0.619123 S\n0.519541 0.353742 0.119123 S\n0.428885 0.870743 0.378289 S\n0.038909 0.262134 0.382172 S\n0.571114 0.129255 0.621710 S\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Mg",
"Ag",
"P",
"S"
],
"chemical_system": "Ag-Mg-P-S",
"density": 3.5264572848650233,
"density_atomic": 0.04725222545493452,
"volume": 465.58653668030684,
"volume_molar": 12.744671181135049,
"formula_full": "Mg2 Ag4 P4 S12",
"formula_reduced": "MgAg2(PS3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 1.7045922336363637,
"spacegroup": 15
}
]
}