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"updated_at": "2022-09-04T14:36:00.437094Z",
"structure_string": "Sr4 Mg4 P12 N20 O8\n1.0\n6.143602 0.000000 -3.312996\n0.000000 6.656926 0.000000\n-0.007196 0.000000 13.948888\nSr Mg P N O\n4 4 12 20 8\ndirect\n0.482291 0.250972 0.604175 Sr\n0.517708 0.750972 0.895825 Sr\n0.517708 0.749029 0.395825 Sr\n0.482291 0.249029 0.104175 Sr\n0.020535 0.493106 0.885133 Mg\n0.979464 0.993107 0.614867 Mg\n0.979464 0.506894 0.114867 Mg\n0.020535 0.006894 0.385133 Mg\n0.276315 0.259812 0.289098 P\n0.723684 0.759812 0.210902 P\n0.723684 0.740189 0.710902 P\n0.276315 0.240189 0.789098 P\n0.259893 0.776176 0.089784 P\n0.740106 0.276176 0.410216 P\n0.259893 0.723825 0.589784 P\n0.064859 0.517234 0.380750 P\n0.935140 0.017233 0.119249 P\n0.935140 0.482767 0.619249 P\n0.064859 0.982767 0.880750 P\n0.740106 0.223825 0.910216 P\n0.178412 0.477110 0.303221 N\n0.728263 0.080855 0.001693 N\n0.271736 0.580855 0.498306 N\n0.271736 0.919146 0.998306 N\n0.728263 0.419146 0.501693 N\n0.513753 0.298401 0.297287 N\n0.486247 0.798401 0.202713 N\n0.486246 0.701600 0.702713 N\n0.513752 0.201599 0.797287 N\n0.821587 0.977110 0.196779 N\n0.052613 0.811463 0.111379 N\n0.178412 0.022891 0.803221 N\n0.821587 0.522891 0.696779 N\n0.947386 0.188537 0.888621 N\n0.947386 0.311463 0.388621 N\n0.052613 0.688538 0.611379 N\n0.893885 0.794772 0.838803 N\n0.893886 0.705229 0.338803 N\n0.106114 0.205228 0.161197 N\n0.106113 0.294772 0.661197 N\n0.711196 0.592168 0.129088 O\n0.221119 0.949595 0.550173 O\n0.778879 0.449595 0.949827 O\n0.778880 0.050406 0.449827 O\n0.221120 0.550406 0.050173 O\n0.288803 0.407833 0.870911 O\n0.711195 0.907833 0.629088 O\n0.288804 0.092168 0.370911 O\n",
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],
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{
"id": "jvasp-97934",
"created_at": "2022-09-04T14:36:08.316608Z",
"updated_at": "2022-09-04T14:36:08.316622Z",
"structure_string": "K1 Mn1 H24 C14 N8\n1.0\n-4.327790 4.327790 6.055276\n4.327790 -4.327790 6.055276\n4.327790 4.327790 -6.055276\nK Mn H C N\n1 1 24 14 8\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Mn\n0.461635 0.184195 0.385878 H\n0.798317 0.075757 0.614122 H\n0.075757 0.461635 0.277440 H\n0.538365 0.815805 0.614122 H\n0.201683 0.924244 0.385878 H\n0.815805 0.201683 0.277440 H\n0.924244 0.538365 0.722560 H\n0.627654 0.293173 0.673194 H\n0.619979 -0.045540 0.326806 H\n0.293173 0.619979 0.665519 H\n-0.045540 0.627654 0.334481 H\n0.184195 0.798317 0.722560 H\n0.380021 0.045540 0.673194 H\n0.706827 0.380021 0.334481 H\n0.045540 0.372346 0.665519 H\n0.596351 0.433777 0.567341 H\n0.866436 0.029009 0.432659 H\n0.433777 0.866436 0.837427 H\n0.029009 0.596351 0.162573 H\n0.403650 0.566223 0.432659 H\n0.133564 -0.029009 0.567341 H\n0.372347 0.706827 0.326806 H\n0.566223 0.133564 0.162573 H\n-0.029009 0.403649 0.837427 H\n0.403310 0.706269 0.465979 C\n0.062669 0.596690 0.302959 C\n0.596690 0.293731 0.534021 C\n0.759710 0.062669 0.465979 C\n0.240290 0.937331 0.534021 C\n0.293731 0.759710 0.697041 C\n0.706269 0.240290 0.302959 C\n0.134579 0.185033 0.319612 C\n0.865422 0.814967 0.680388 C\n0.814967 0.134579 0.949546 C\n0.185033 0.865422 0.050454 C\n0.163788 0.163788 -0.000000 C\n0.836213 0.836213 -0.000000 C\n0.937331 0.403310 0.697041 C\n0.750000 0.250000 0.500000 N\n0.739270 0.739270 -0.000000 N\n0.260730 0.260730 0.000000 N\n0.292013 0.781802 0.073814 N\n0.707988 0.218198 0.926186 N\n0.218198 0.292012 0.510210 N\n0.781802 0.707988 0.489790 N\n0.250000 0.750000 0.500000 N\n",
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"density_atomic": 0.10580713253539828,
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"volume_molar": 5.691620796911082,
"formula_full": "K1 Mn1 H24 C14 N8",
"formula_reduced": "KMnH24(C7N4)2",
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{
"id": "jvasp-97804",
"created_at": "2022-09-04T14:38:08.186446Z",
"updated_at": "2022-09-04T14:38:08.186473Z",
"structure_string": "Ti12 Mn12 Si24\n1.0\n7.695616 0.000000 0.000000\n0.000000 8.684696 -0.000000\n0.000000 0.000000 9.495653\nTi Mn Si\n12 12 24\ndirect\n0.239634 0.828146 0.453141 Ti\n0.239634 0.171855 0.546859 Ti\n0.760366 0.328146 0.046859 Ti\n0.760366 0.671855 0.953140 Ti\n0.760366 0.171855 0.546859 Ti\n0.760366 0.828146 0.453141 Ti\n0.239634 0.671855 0.953140 Ti\n0.239634 0.328146 0.046859 Ti\n0.000000 0.331107 0.320638 Ti\n0.000000 0.668893 0.679362 Ti\n0.000000 0.831107 0.179362 Ti\n0.000000 0.168893 0.820638 Ti\n0.243692 0.500000 0.500000 Mn\n0.248167 0.584415 0.246861 Mn\n0.248167 0.415586 0.753139 Mn\n0.751833 0.084415 0.253139 Mn\n0.751833 0.915586 0.746861 Mn\n0.751833 0.415586 0.753139 Mn\n0.751833 0.584415 0.246861 Mn\n0.248167 0.915586 0.746861 Mn\n0.243692 0.000000 0.000000 Mn\n0.756309 0.500000 0.500000 Mn\n0.248167 0.084415 0.253139 Mn\n0.756309 0.000000 0.000000 Mn\n0.500000 0.037001 0.377065 Si\n0.654969 0.331777 0.317725 Si\n0.000000 0.462269 0.879224 Si\n0.000000 0.537731 0.120776 Si\n0.000000 0.962270 0.620776 Si\n0.000000 0.037731 0.379224 Si\n0.000000 0.370433 0.602715 Si\n0.000000 0.629567 0.397285 Si\n0.000000 0.870434 0.897285 Si\n0.500000 0.374357 0.595715 Si\n0.500000 0.625644 0.404285 Si\n0.345031 0.168223 0.817724 Si\n0.500000 0.874357 0.904285 Si\n0.500000 0.462999 0.877065 Si\n0.500000 0.537001 0.122935 Si\n0.500000 0.962999 0.622935 Si\n0.000000 0.129567 0.102715 Si\n0.345031 0.331777 0.317725 Si\n0.654969 0.831778 0.182275 Si\n0.345031 0.831778 0.182275 Si\n0.654969 0.168223 0.817724 Si\n0.654969 0.668223 0.682275 Si\n0.500000 0.125643 0.095715 Si\n0.345031 0.668223 0.682275 Si\n",
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"density": 4.991593221353005,
"density_atomic": 0.07563423031699588,
"volume": 634.6332844113552,
"volume_molar": 7.962189520221448,
"formula_full": "Ti12 Mn12 Si24",
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{
"id": "jvasp-101370",
"created_at": "2022-09-04T14:36:31.524594Z",
"updated_at": "2022-09-04T14:36:31.524622Z",
"structure_string": "Si16 O32\n1.0\n8.494149 0.000003 -3.447558\n-1.399221 8.378276 -3.447593\n0.026904 0.031718 12.254574\nSi O\n16 32\ndirect\n0.764673 0.508156 0.866891 Si\n0.897789 0.491852 0.133108 Si\n0.858735 0.102210 0.366890 Si\n0.897783 0.141266 0.133107 Si\n0.141264 0.897790 0.633110 Si\n0.764673 0.858738 0.866895 Si\n0.235327 0.491844 0.133108 Si\n0.491849 0.235323 0.633111 Si\n0.858739 0.764677 0.366892 Si\n0.102211 0.508149 0.866891 Si\n0.102217 0.858734 0.866893 Si\n0.508150 0.764677 0.366889 Si\n0.235327 0.141263 0.133105 Si\n0.141261 0.235324 0.633107 Si\n0.508143 0.102204 0.366889 Si\n0.491857 0.897796 0.633111 Si\n0.147740 0.852260 0.750000 O\n0.397754 0.602245 0.250002 O\n0.308944 0.237928 0.617887 O\n0.120044 0.691051 0.882109 O\n0.500004 0.775415 0.500001 O\n0.308951 0.879972 0.617894 O\n0.879955 0.308950 0.117891 O\n0.000005 0.775399 0.499999 O\n0.762062 0.691059 0.882119 O\n0.691049 0.120029 0.382106 O\n0.602246 0.397756 0.749998 O\n-0.000005 0.224602 0.500001 O\n0.397744 0.147752 0.250004 O\n0.499996 0.224585 0.499999 O\n0.224610 -0.000006 0.000002 O\n0.147748 0.397744 0.750001 O\n0.691055 0.762072 0.382113 O\n0.892361 0.918857 0.337719 O\n0.224597 0.499998 0.000000 O\n0.775390 0.000006 -0.000002 O\n0.081140 0.107645 0.162275 O\n0.852252 0.602256 0.249998 O\n0.918860 0.892355 0.837725 O\n0.554666 0.081154 0.662297 O\n0.852259 0.147740 0.250000 O\n0.081149 0.554651 0.162288 O\n0.237937 0.308941 0.117880 O\n0.107638 0.081143 0.662281 O\n0.918850 0.445349 0.837712 O\n0.445334 0.918846 0.337703 O\n0.602255 0.852248 0.749996 O\n0.775404 0.500002 -0.000000 O\n",
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],
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"density": 1.826554212202206,
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"formula_full": "Si16 O32",
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},
{
"id": "jvasp-104031",
"created_at": "2022-09-04T14:36:37.588127Z",
"updated_at": "2022-09-04T14:36:37.588150Z",
"structure_string": "H16 C28 O4\n1.0\n7.638702 0.000000 -1.661408\n0.000000 3.767264 0.000000\n-0.040374 0.000000 15.575730\nH C O\n16 28 4\ndirect\n0.570486 0.255176 0.998396 H\n0.957277 0.178793 0.284453 H\n0.042723 0.678792 0.215547 H\n0.957277 0.321207 0.784453 H\n0.655849 0.941418 0.243516 H\n0.344151 0.058581 0.756484 H\n0.344151 0.441419 0.256484 H\n0.655850 0.558581 0.743516 H\n0.042723 0.821206 0.715547 H\n0.540945 0.030981 0.648552 H\n0.540945 0.469019 0.148552 H\n0.459056 0.530980 0.851448 H\n0.570485 0.244823 0.498396 H\n0.429515 0.755176 0.501604 H\n0.429515 0.744823 0.001604 H\n0.459055 0.969018 0.351447 H\n0.934382 0.157982 0.913859 C\n0.065618 0.842017 0.086141 C\n0.065618 0.657982 0.586141 C\n0.934382 0.342017 0.413859 C\n0.823926 0.140995 0.974537 C\n0.176074 0.859004 0.025463 C\n0.115529 0.016462 0.936710 C\n0.823926 0.359004 0.474537 C\n0.884471 0.983537 0.063290 C\n0.884471 0.516462 0.563290 C\n0.115529 0.483537 0.436710 C\n0.871436 0.191509 0.330899 C\n0.176075 0.640995 0.525463 C\n0.128565 0.808490 0.669101 C\n0.591941 0.074633 0.368373 C\n0.871436 0.308491 0.830899 C\n0.653347 0.273980 0.950836 C\n0.346653 0.726019 0.049164 C\n0.346654 0.773979 0.549164 C\n0.653347 0.226020 0.450836 C\n0.128564 0.691508 0.169101 C\n0.408059 0.574633 0.131627 C\n0.591941 0.425366 0.868373 C\n0.701392 0.441839 0.808243 C\n0.298608 0.558160 0.191757 C\n0.298608 0.941838 0.691757 C\n0.701392 0.058161 0.308243 C\n0.408059 0.925366 0.631627 C\n0.786942 0.527924 0.616445 O\n0.213059 0.027924 0.883555 O\n0.786941 0.972075 0.116445 O\n0.213059 0.472075 0.383554 O\n",
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}
]
}