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{
"id": "jvasp-54735",
"created_at": "2022-09-04T14:37:58.217956Z",
"updated_at": "2022-09-04T14:37:58.217975Z",
"structure_string": "Sr2 H8 O12\n1.0\n3.868153 4.350697 0.192388\n-3.868153 4.350697 -0.192388\n-0.098682 0.000000 6.028506\nSr H O\n2 8 12\ndirect\n0.812354 0.812325 0.749816 Sr\n0.187675 0.187647 0.249815 Sr\n-0.012186 0.679117 0.245201 H\n0.679127 -0.012241 0.254432 H\n0.012242 0.320873 0.754432 H\n0.320883 0.012186 0.745202 H\n0.387316 0.703575 0.426369 H\n0.296426 0.612685 0.926369 H\n0.612726 0.296351 0.573275 H\n0.703650 0.387275 0.073274 H\n0.458936 0.097330 0.580036 O\n0.097394 0.458919 0.919586 O\n0.402536 0.743214 0.932609 O\n0.743235 0.402483 0.567049 O\n0.597518 0.256766 0.067049 O\n0.061305 0.771732 0.378421 O\n0.228269 0.938696 0.878421 O\n0.938734 0.228227 0.621226 O\n0.771773 0.061267 0.121226 O\n0.902671 0.541065 0.080036 O\n0.256787 0.597465 0.432609 O\n0.541081 0.902607 0.419586 O\n",
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{
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"structure_string": "Co4 N2\n1.0\n2.840432 0.000000 0.000000\n0.000000 4.278958 0.000000\n0.000000 0.000000 4.556641\nCo N\n4 2\ndirect\n0.500000 0.230030 0.823794 Co\n0.500000 0.769970 0.176206 Co\n0.000000 0.269970 0.323794 Co\n0.000000 0.730030 0.676206 Co\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
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{
"id": "jvasp-119728",
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"updated_at": "2022-09-04T14:38:50.443884Z",
"structure_string": "Fe10 O15 F5\n1.0\n4.397817 0.029717 0.000000\n-0.298462 4.387778 0.000000\n-0.000000 -0.000000 14.341720\nFe O F\n10 15 5\ndirect\n0.997233 0.002769 0.600213 Fe\n0.525768 0.474233 0.698489 Fe\n0.525768 0.474233 0.301511 Fe\n0.523143 0.476859 0.100042 Fe\n0.464795 0.535206 0.500000 Fe\n0.523143 0.476859 0.899958 Fe\n0.981605 0.018397 -0.000000 Fe\n0.978521 0.021480 0.199708 Fe\n0.997233 0.002769 0.399787 Fe\n0.978521 0.021480 0.800292 Fe\n0.692795 0.699796 0.599699 O\n0.183251 0.816752 0.500000 O\n0.701003 0.694011 0.799769 O\n0.701125 0.694460 -0.000000 O\n0.701003 0.694011 0.200231 O\n0.692795 0.699796 0.400301 O\n0.305990 0.298999 0.799769 O\n0.300206 0.307207 0.599699 O\n0.305990 0.298999 0.200231 O\n0.300206 0.307207 0.400301 O\n0.807212 0.192789 0.700026 O\n0.803600 0.196402 0.900335 O\n0.803600 0.196402 0.099665 O\n0.807212 0.192789 0.299974 O\n0.305541 0.298877 -0.000000 O\n0.198580 0.801422 0.698987 F\n0.794711 0.205290 0.500000 F\n0.200449 0.799552 0.100012 F\n0.198580 0.801422 0.301013 F\n0.200449 0.799552 0.899988 F\n",
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{
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"created_at": "2022-09-04T14:35:52.964426Z",
"updated_at": "2022-09-04T14:35:52.964453Z",
"structure_string": "Co6 O9 F3\n1.0\n4.367308 -0.108671 0.000000\n-0.108671 4.367308 0.000000\n0.000000 0.000000 8.714468\nCo O F\n6 9 3\ndirect\n0.001655 0.998346 -0.000648 Co\n0.001655 0.998346 0.333981 Co\n0.014667 0.985334 0.666667 Co\n0.528630 0.471371 0.166667 Co\n0.477568 0.522432 0.832881 Co\n0.477568 0.522432 0.500453 Co\n0.817625 0.182376 0.166667 O\n0.701143 0.690154 0.334223 O\n0.701143 0.690154 -0.000889 O\n0.684760 0.708085 0.666667 O\n0.309847 0.298858 0.334223 O\n0.309847 0.298858 -0.000889 O\n0.190214 0.809787 0.500392 O\n0.190214 0.809787 0.832942 O\n0.291916 0.315241 0.666667 O\n0.790902 0.209098 0.827558 F\n0.219751 0.780250 0.166667 F\n0.790902 0.209098 0.505776 F\n",
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{
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"created_at": "2022-09-04T14:38:43.712763Z",
"updated_at": "2022-09-04T14:38:43.712786Z",
"structure_string": "Sn1 H14 C8 O4\n1.0\n4.990890 0.008553 1.016105\n0.419588 6.040346 0.568295\n-0.051544 -0.185070 8.239165\nSn H C O\n1 14 8 4\ndirect\n0.607027 0.691043 0.708034 Sn\n0.239659 0.320751 0.025044 H\n0.851419 0.484850 0.937257 H\n0.734881 -0.021530 0.445718 H\n0.902980 0.036515 0.609147 H\n0.554696 0.124325 0.621113 H\n0.959251 0.326694 0.187681 H\n0.657954 0.286621 0.868506 H\n0.517978 0.138287 0.234932 H\n0.224552 0.173718 0.390226 H\n0.190162 0.581139 0.291121 H\n0.521117 0.539856 0.170608 H\n0.065237 0.890928 0.215802 H\n0.895331 0.006077 0.059707 H\n0.973123 0.360211 0.743562 H\n0.086475 0.001065 0.102542 C\n0.383254 0.483670 0.282388 C\n0.328915 0.240315 0.269467 C\n0.149491 0.232324 0.140863 C\n0.298871 0.891876 0.973509 C\n0.794090 0.417995 0.830697 C\n0.713478 -0.003453 0.578662 C\n0.498175 0.530171 0.430385 C\n0.329466 0.581888 0.565799 O\n0.545984 0.912842 0.962870 O\n0.221617 0.774233 0.867169 O\n0.746599 0.528438 0.427707 O\n",
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"volume": 249.11620461643946,
"volume_molar": 5.55634388813763,
"formula_full": "Sn1 H14 C8 O4",
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"spacegroup": 1
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{
"id": "jvasp-42515",
"created_at": "2022-09-04T14:37:56.569850Z",
"updated_at": "2022-09-04T14:37:56.569874Z",
"structure_string": "Li4 Fe2 Cu3 O10\n1.0\n5.017789 0.090060 0.077077\n-1.471491 5.002118 -0.132845\n-1.657772 -2.289933 6.970876\nLi Fe Cu O\n4 2 3 10\ndirect\n0.221463 0.914487 0.401406 Li\n0.395077 0.291279 0.773106 Li\n0.604924 0.708723 0.226896 Li\n0.778539 0.085515 0.598596 Li\n0.094897 0.680133 0.686078 Fe\n0.905105 0.319868 0.313924 Fe\n0.000000 0.500000 0.000000 Cu\n0.693197 0.876762 0.892088 Cu\n0.306804 0.123239 0.107914 Cu\n0.878894 0.674524 0.458041 O\n0.566382 0.102161 0.331377 O\n0.793492 0.475622 0.755539 O\n0.206510 0.524379 0.244462 O\n0.056468 0.021706 0.834417 O\n0.121108 0.325478 0.541961 O\n0.334216 0.660720 0.917073 O\n0.665786 0.339282 0.082928 O\n0.433620 0.897840 0.668625 O\n0.943533 0.978296 0.165585 O\n",
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"elements": [
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"formula_full": "Li4 Fe2 Cu3 O10",
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{
"id": "jvasp-98625",
"created_at": "2022-09-04T14:36:06.146088Z",
"updated_at": "2022-09-04T14:36:06.146123Z",
"structure_string": "Ce4 Mg8 H28\n1.0\n6.264321 -0.000000 -0.000000\n-0.000000 6.264321 -0.000000\n-0.000000 -0.000000 9.403023\nCe Mg H\n4 8 28\ndirect\n0.769140 0.230860 0.750000 Ce\n0.230860 0.769140 0.250000 Ce\n0.730860 0.730860 0.500000 Ce\n0.269140 0.269140 0.000000 Ce\n0.025995 0.262117 0.352152 Mg\n0.974005 0.737883 0.852152 Mg\n0.237883 0.525995 0.602152 Mg\n0.762117 0.474005 0.102152 Mg\n0.737883 0.974005 0.147848 Mg\n0.474005 0.762117 0.897848 Mg\n0.525995 0.237883 0.397848 Mg\n0.262117 0.025995 0.647848 Mg\n0.840763 0.695562 0.246721 H\n0.072999 0.435472 0.178782 H\n0.804438 0.340763 0.496721 H\n0.195562 0.659236 0.996721 H\n0.159236 0.304438 0.746721 H\n0.744219 0.255781 0.250000 H\n0.340763 0.804438 0.503279 H\n0.695562 0.840763 0.753279 H\n0.304438 0.159236 0.253279 H\n0.255781 0.744219 0.750000 H\n0.927001 0.564527 0.678782 H\n0.659236 0.195562 0.003279 H\n0.064528 0.572999 0.428782 H\n0.035288 0.028238 0.127093 H\n0.435472 0.072999 0.821218 H\n0.564527 0.927001 0.321218 H\n0.427001 0.935472 0.071218 H\n0.572999 0.064528 0.571218 H\n0.244219 0.244219 0.500000 H\n0.964712 0.971762 0.627093 H\n0.471762 0.535288 0.377093 H\n0.528238 0.464712 0.877093 H\n0.028238 0.035288 0.872907 H\n0.971762 0.964712 0.372907 H\n0.464712 0.528238 0.122907 H\n0.535288 0.471762 0.622907 H\n0.935472 0.427001 0.928782 H\n0.755780 0.755780 0.000000 H\n",
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{
"id": "jvasp-11602",
"created_at": "2022-09-04T14:37:12.697885Z",
"updated_at": "2022-09-04T14:37:12.697899Z",
"structure_string": "Al4 Fe2 O8\n1.0\n5.672464 0.021673 0.019385\n2.855002 4.901660 0.019385\n2.858316 1.650249 4.667611\nAl Fe O\n4 2 8\ndirect\n0.128930 0.128930 0.121070 Al\n0.500000 0.500000 -0.000001 Al\n0.500000 0.500000 0.499999 Al\n0.871071 0.871071 0.878928 Al\n0.000000 0.500000 0.499999 Fe\n0.500000 -0.000000 0.499999 Fe\n0.263000 0.263000 0.239531 O\n0.263000 0.263000 0.734469 O\n0.267950 0.734973 0.248538 O\n0.734972 0.267949 0.248538 O\n0.265028 0.732051 0.751460 O\n0.732051 0.265028 0.751460 O\n0.737001 0.737001 0.265529 O\n0.737001 0.737001 0.760467 O\n",
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"created_at": "2022-09-04T14:38:41.729546Z",
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"structure_string": "Ca2 H8 C8 O8\n1.0\n4.263746 -0.072938 0.123092\n-0.147678 6.660730 2.883090\n-0.131155 0.093422 8.483161\nCa H C O\n2 8 8 8\ndirect\n0.786911 0.575744 0.702569 Ca\n0.786912 0.075744 0.702569 Ca\n0.464953 0.909735 0.237580 H\n0.464954 0.409735 0.237580 H\n0.493035 0.107792 0.304848 H\n0.493035 0.607792 0.304848 H\n0.948858 0.212627 0.196754 H\n0.948857 0.712627 0.196754 H\n0.914291 0.014468 0.131740 H\n0.914291 0.514468 0.131740 H\n0.086192 0.618461 0.149327 C\n0.086192 0.118461 0.149327 C\n0.325802 0.504408 0.282523 C\n0.325803 0.004408 0.282524 C\n0.209570 0.258994 0.970947 C\n0.176492 0.373763 0.456839 C\n0.176489 0.873765 0.456839 C\n0.209567 0.758992 0.970947 C\n0.311559 0.714346 0.557726 O\n0.909879 0.921543 0.498377 O\n0.909878 0.421543 0.498377 O\n0.453410 0.369936 0.950319 O\n0.453412 0.869937 0.950318 O\n0.037454 0.267527 0.844349 O\n0.037455 0.767527 0.844349 O\n0.311557 0.214348 0.557725 O\n",
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{
"id": "jvasp-48298",
"created_at": "2022-09-04T14:36:45.537805Z",
"updated_at": "2022-09-04T14:36:45.537830Z",
"structure_string": "Li2 Co2 Ni2 O8\n1.0\n5.663432 -0.024818 0.008650\n0.085097 5.662847 0.008650\n2.786644 -2.846308 4.025991\nLi Co Ni O\n2 2 2 8\ndirect\n0.500000 -0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.500000 -0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Ni\n-0.000000 -0.000000 0.500000 Ni\n0.213949 0.763556 0.022495 O\n0.239547 0.229285 0.968835 O\n0.241060 0.236444 0.522494 O\n0.239551 0.791618 0.531165 O\n0.760449 0.208382 0.468835 O\n0.758940 0.763555 0.477505 O\n0.760453 0.770715 0.031165 O\n0.786050 0.236444 0.977505 O\n",
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{
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"created_at": "2022-09-04T14:37:38.827264Z",
"updated_at": "2022-09-04T14:37:38.827277Z",
"structure_string": "Fe6 O8\n1.0\n1.637406 4.632062 2.836072\n-0.000366 -0.000259 5.672776\n4.913318 0.000000 -2.836705\nFe O\n6 8\ndirect\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n-0.000000 -0.000000 0.500000 Fe\n0.500000 -0.000000 0.500001 Fe\n0.124993 0.249987 0.124993 Fe\n0.875007 0.750013 0.875008 Fe\n0.741775 0.016441 0.274668 O\n0.725333 0.516451 0.258225 O\n0.258232 0.516464 0.258232 O\n0.274667 0.483549 0.741776 O\n0.258224 0.983559 0.258224 O\n0.741767 0.483536 0.741769 O\n0.258224 0.983559 0.725333 O\n0.741775 0.016441 0.741776 O\n",
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{
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"created_at": "2022-09-04T14:38:07.580599Z",
"updated_at": "2022-09-04T14:38:07.580610Z",
"structure_string": "Ni1 H12 Cl2 O6\n1.0\n5.555196 0.031289 2.750540\n1.166300 5.431475 2.750540\n0.071257 0.057912 6.484143\nNi H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.199152 0.582109 0.280543 H\n0.417890 0.800848 0.719456 H\n0.800850 0.417890 0.719455 H\n0.674744 0.210090 0.767144 H\n0.789910 0.325258 0.232855 H\n0.731882 0.731880 0.841974 H\n0.210091 0.674741 0.767144 H\n0.181086 0.181086 0.452747 H\n0.818915 0.818915 0.547252 H\n0.268121 0.268119 0.158024 H\n0.325259 0.789909 0.232854 H\n0.582111 0.199151 0.280543 H\n0.276199 0.276198 0.826855 Cl\n0.723803 0.723801 0.173145 Cl\n0.715624 0.715621 0.704044 O\n0.284378 0.284376 0.295957 O\n0.834062 0.239093 0.739219 O\n0.760908 0.165939 0.260779 O\n0.239094 0.834060 0.739220 O\n0.165940 0.760906 0.260779 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ni",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-Ni-O",
"density": 2.038175284590532,
"density_atomic": 0.10844233098422441,
"volume": 193.65131502987484,
"volume_molar": 5.553311797471475,
"formula_full": "Ni1 H12 Cl2 O6",
"formula_reduced": "NiH12(ClO3)2",
"formula_anonymous": "AB2C6D12",
"energy_above_hull": 2.7654910254761904,
"spacegroup": 12
}
]
}