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{
"id": "oqmd-1101054",
"created_at": "2022-09-04T15:34:26.339503Z",
"updated_at": "2022-09-04T15:34:26.339530Z",
"structure_string": "Nd12 Si12 H12 O48\n1.0\n0.000066 13.225720 0.000000\n0.000000 0.000000 15.943981\n4.414346 0.000022 0.000000\nH Nd O Si\n12 12 48 12\ndirect\n0.261793 0.085450 0.152329 H\n0.261793 0.414550 0.152329 H\n0.786873 0.750000 0.159921 H\n0.286875 0.750000 0.340089 H\n0.761794 0.085454 0.347671 H\n0.761794 0.414547 0.347671 H\n0.238206 0.585454 0.652331 H\n0.238206 0.914546 0.652331 H\n0.713125 0.250000 0.659910 H\n0.213126 0.250000 0.840080 H\n0.738207 0.585450 0.847668 H\n0.738207 0.914550 0.847668 H\n0.423962 0.594059 0.174595 Nd\n0.423962 0.905941 0.174595 Nd\n0.892998 0.250000 0.187315 Nd\n0.393003 0.250000 0.312695 Nd\n0.923961 0.594062 0.325416 Nd\n0.923961 0.905937 0.325416 Nd\n0.076040 0.094063 0.674586 Nd\n0.076040 0.405938 0.674586 Nd\n0.606997 0.750000 0.687304 Nd\n0.107003 0.750000 0.812683 Nd\n0.576038 0.094059 0.825407 Nd\n0.576038 0.405941 0.825407 Nd\n0.234160 0.250000 0.067916 O\n0.760346 0.568621 0.084513 O\n0.760346 0.931379 0.084513 O\n0.359348 0.750000 0.108591 O\n0.807331 0.114530 0.111789 O\n0.807331 0.385470 0.111789 O\n0.585744 0.665867 0.167105 O\n0.585744 0.834134 0.167105 O\n0.057715 0.166493 0.170751 O\n0.057715 0.333508 0.170751 O\n0.575219 0.507174 0.244032 O\n0.575219 0.992825 0.244032 O\n0.075205 0.507168 0.255994 O\n0.075205 0.992832 0.255994 O\n0.557706 0.166494 0.329243 O\n0.557706 0.333506 0.329243 O\n0.085741 0.665868 0.332904 O\n0.085741 0.834132 0.332904 O\n0.307319 0.114532 0.388148 O\n0.307319 0.385467 0.388148 O\n0.859350 0.750000 0.391406 O\n0.260341 0.568626 0.415446 O\n0.260341 0.931375 0.415446 O\n0.734154 0.250000 0.432067 O\n0.265846 0.750000 0.567931 O\n0.739659 0.068626 0.584556 O\n0.739659 0.431374 0.584556 O\n0.140650 0.250000 0.608595 O\n0.692681 0.614533 0.611854 O\n0.692681 0.885467 0.611854 O\n0.914260 0.165868 0.667095 O\n0.914260 0.334132 0.667095 O\n0.442294 0.666494 0.670756 O\n0.442294 0.833507 0.670756 O\n0.924795 0.007168 0.744008 O\n0.924795 0.492832 0.744008 O\n0.424781 0.007175 0.755970 O\n0.424781 0.492825 0.755970 O\n0.942286 0.666493 0.829246 O\n0.942286 0.833507 0.829246 O\n0.414257 0.165866 0.832896 O\n0.414257 0.334133 0.832896 O\n0.192669 0.614530 0.888210 O\n0.192669 0.885470 0.888210 O\n0.640652 0.250000 0.891409 O\n0.239653 0.068622 0.915486 O\n0.239653 0.431378 0.915486 O\n0.765840 0.750000 0.932086 O\n0.155413 0.585565 0.221446 Si\n0.155413 0.914435 0.221446 Si\n0.125308 0.250000 0.244413 Si\n0.625325 0.250000 0.255571 Si\n0.655383 0.585544 0.278496 Si\n0.655383 0.914456 0.278496 Si\n0.344616 0.085543 0.721504 Si\n0.344616 0.414457 0.721504 Si\n0.374676 0.750000 0.744429 Si\n0.874692 0.750000 0.755587 Si\n0.844587 0.085565 0.778551 Si\n0.844587 0.414434 0.778551 Si\n",
"nsites": 84,
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"elements": [
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"density": 5.080495639238471,
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"volume": 930.8559149335593,
"volume_molar": 6.673506365486285,
"formula_full": "Nd12 Si12 H12 O48",
"formula_reduced": "NdSiHO4",
"formula_anonymous": "ABCD4",
"formation_energy": -2.88335371581417,
"spacegroup": 62
},
{
"id": "oqmd-689545",
"created_at": "2022-09-04T15:52:20.350738Z",
"updated_at": "2022-09-04T15:52:20.350768Z",
"structure_string": "H48 C16 I4 N4 O12\n1.0\n13.066132 0.000000 0.000000\n0.000000 6.835450 0.000000\n0.000000 0.000000 8.261630\nC H I N O\n16 48 4 4 12\ndirect\n0.862812 0.570584 0.025779 C\n0.862812 0.929416 0.025779 C\n0.263802 0.250000 0.132280 C\n0.725606 0.750000 0.162215 C\n0.225606 0.750000 0.337785 C\n0.763802 0.250000 0.367720 C\n0.362812 0.570584 0.474221 C\n0.362812 0.929416 0.474221 C\n0.637188 0.070584 0.525779 C\n0.637188 0.429416 0.525779 C\n0.236198 0.750000 0.632280 C\n0.774394 0.250000 0.662215 C\n0.274394 0.250000 0.837785 C\n0.736198 0.750000 0.867720 C\n0.137188 0.070584 0.974221 C\n0.137188 0.429416 0.974221 C\n0.811697 0.056765 0.022599 H\n0.811697 0.443235 0.022599 H\n0.087029 0.071847 0.080894 H\n0.087029 0.428153 0.080894 H\n0.311351 0.117927 0.133889 H\n0.311351 0.382073 0.133889 H\n0.907586 0.570771 0.138040 H\n0.907586 0.929229 0.138040 H\n0.677616 0.618573 0.155752 H\n0.677616 0.881427 0.155752 H\n0.271089 0.750000 0.225924 H\n0.211888 0.250000 0.236565 H\n0.711888 0.250000 0.263435 H\n0.771089 0.750000 0.274076 H\n0.177616 0.618573 0.344248 H\n0.177616 0.881427 0.344248 H\n0.407586 0.570771 0.361960 H\n0.407586 0.929229 0.361960 H\n0.811351 0.117927 0.366111 H\n0.811351 0.382073 0.366111 H\n0.587029 0.071847 0.419106 H\n0.587029 0.428153 0.419106 H\n0.311697 0.056765 0.477401 H\n0.311697 0.443235 0.477401 H\n0.688303 0.556765 0.522599 H\n0.688303 0.943235 0.522599 H\n0.412971 0.571847 0.580894 H\n0.412971 0.928153 0.580894 H\n0.188649 0.617927 0.633889 H\n0.188649 0.882073 0.633889 H\n0.592414 0.070771 0.638040 H\n0.592414 0.429229 0.638040 H\n0.822384 0.118573 0.655752 H\n0.822384 0.381427 0.655752 H\n0.228911 0.250000 0.725924 H\n0.288112 0.750000 0.736565 H\n0.788112 0.750000 0.763435 H\n0.728911 0.250000 0.774076 H\n0.322384 0.118573 0.844248 H\n0.322384 0.381427 0.844248 H\n0.092414 0.070771 0.861960 H\n0.092414 0.429229 0.861960 H\n0.688649 0.617927 0.866111 H\n0.688649 0.882073 0.866111 H\n0.912971 0.571847 0.919106 H\n0.912971 0.928153 0.919106 H\n0.188303 0.556765 0.977401 H\n0.188303 0.943235 0.977401 H\n0.526308 0.250000 0.032891 I\n0.026308 0.250000 0.467109 I\n0.973692 0.750000 0.532891 I\n0.473692 0.750000 0.967109 I\n0.797079 0.750000 0.020737 N\n0.297079 0.750000 0.479263 N\n0.702921 0.250000 0.520737 N\n0.202921 0.250000 0.979263 N\n0.336072 0.750000 0.002835 O\n0.514943 0.045133 0.176843 O\n0.514943 0.454867 0.176843 O\n0.014943 0.045133 0.323157 O\n0.014943 0.454867 0.323157 O\n0.836072 0.750000 0.497165 O\n0.163928 0.250000 0.502835 O\n0.985057 0.545133 0.676843 O\n0.985057 0.954867 0.676843 O\n0.485057 0.545133 0.823157 O\n0.485057 0.954867 0.823157 O\n0.663928 0.250000 0.997165 O\n",
"nsites": 84,
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"elements": [
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],
"chemical_system": "C-H-I-N-O",
"density": 2.241874488365935,
"density_atomic": 0.11384118108297171,
"volume": 737.8700677637704,
"volume_molar": 5.289949298409718,
"formula_full": "H48 C16 I4 N4 O12",
"formula_reduced": "H12C4INO3",
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},
{
"id": "oqmd-676791",
"created_at": "2022-09-04T15:52:20.644477Z",
"updated_at": "2022-09-04T15:52:20.644509Z",
"structure_string": "Sr4 H40 S8 O32\n1.0\n9.974386 -3.947602 0.000000\n9.974386 3.947602 0.000000\n-2.868069 0.000000 9.894359\nH O S Sr\n40 32 8 4\ndirect\n0.810463 0.533462 0.014986 H\n0.375491 0.418155 0.041974 H\n0.245058 0.896910 0.050801 H\n0.885770 0.238167 0.074966 H\n0.406645 0.610240 0.112556 H\n0.593789 0.407010 0.128120 H\n0.385723 0.267203 0.135828 H\n0.262505 0.887363 0.205156 H\n0.787636 0.485162 0.224524 H\n0.907183 0.211763 0.226655 H\n0.788237 0.092817 0.273345 H\n0.514838 0.212363 0.275476 H\n0.112637 0.737495 0.294844 H\n0.732797 0.614277 0.364172 H\n0.592991 0.406211 0.371880 H\n0.389760 0.593355 0.387444 H\n0.761833 0.114230 0.425034 H\n0.103090 0.754942 0.449199 H\n0.581845 0.624509 0.458026 H\n0.466538 0.189537 0.485014 H\n0.533461 0.810462 0.514986 H\n0.418155 0.375491 0.541974 H\n0.896909 0.245058 0.550801 H\n0.238167 0.885770 0.574966 H\n0.610240 0.406646 0.612556 H\n0.407009 0.593788 0.628121 H\n0.267203 0.385723 0.635828 H\n0.887363 0.262505 0.705156 H\n0.485162 0.787637 0.724524 H\n0.211764 0.907183 0.726655 H\n0.092817 0.788236 0.773344 H\n0.212363 0.514838 0.775476 H\n0.737495 0.112637 0.794844 H\n0.614277 0.732797 0.864172 H\n0.406212 0.592991 0.871880 H\n0.593354 0.389760 0.887444 H\n0.114230 0.761833 0.925034 H\n0.754942 0.103091 0.949199 H\n0.624509 0.581845 0.958026 H\n0.189538 0.466539 0.985014 H\n0.323130 0.363476 0.007296 O\n0.666615 0.946514 0.016454 O\n0.044366 0.347114 0.063358 O\n0.459977 0.486644 0.112116 O\n0.335357 0.826696 0.127660 O\n0.821670 0.300498 0.157978 O\n0.890910 0.718757 0.169733 O\n0.416609 0.220779 0.224163 O\n0.779221 0.583391 0.275837 O\n0.281243 0.109090 0.330267 O\n0.699502 0.178330 0.342022 O\n0.173304 0.664643 0.372340 O\n0.513356 0.540023 0.387884 O\n0.652886 0.955634 0.436642 O\n0.053486 0.333385 0.483546 O\n0.636524 0.676870 0.492704 O\n0.363476 0.323130 0.507296 O\n0.946514 0.666615 0.516454 O\n0.347114 0.044366 0.563357 O\n0.486644 0.459977 0.612116 O\n0.826696 0.335357 0.627659 O\n0.300498 0.821670 0.657978 O\n0.718757 0.890910 0.669733 O\n0.220779 0.416609 0.724163 O\n0.583391 0.779221 0.775837 O\n0.109090 0.281242 0.830267 O\n0.178330 0.699502 0.842022 O\n0.664643 0.173304 0.872341 O\n0.540023 0.513356 0.887884 O\n0.955634 0.652886 0.936642 O\n0.333385 0.053486 0.983546 O\n0.676870 0.636524 0.992704 O\n0.865535 0.794720 0.052784 S\n0.976790 0.893189 0.111640 S\n0.106811 0.023211 0.388360 S\n0.205280 0.134465 0.447215 S\n0.794720 0.865535 0.552784 S\n0.893189 0.976789 0.611639 S\n0.023211 0.106811 0.888360 S\n0.134465 0.205280 0.947216 S\n0.548131 0.893619 0.187739 Sr\n0.106381 0.451869 0.312261 Sr\n0.893619 0.548131 0.687739 Sr\n0.451869 0.106381 0.812261 Sr\n",
"nsites": 84,
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"elements": [
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"chemical_system": "H-O-S-Sr",
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"volume": 779.178913532093,
"volume_molar": 5.586101302993016,
"formula_full": "Sr4 H40 S8 O32",
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},
{
"id": "oqmd-1101042",
"created_at": "2022-09-04T15:34:25.700915Z",
"updated_at": "2022-09-04T15:34:25.700948Z",
"structure_string": "Er12 Si12 H12 O48\n1.0\n-0.000131 12.844682 -0.000001\n-0.000001 -0.000002 15.536601\n4.324905 -0.000045 -0.000000\nEr H O Si\n12 12 48 12\ndirect\n0.433762 0.598115 0.146662 Er\n0.433762 0.901885 0.146662 Er\n0.889226 0.250000 0.210265 Er\n0.389217 0.250000 0.289750 Er\n0.933753 0.901888 0.353347 Er\n0.933753 0.598112 0.353349 Er\n0.066247 0.098112 0.646652 Er\n0.066247 0.401888 0.646652 Er\n0.610784 0.750000 0.710249 Er\n0.110775 0.750000 0.789734 Er\n0.566237 0.098115 0.853338 Er\n0.566237 0.401885 0.853338 Er\n0.247901 0.086559 0.128676 H\n0.247902 0.413441 0.128676 H\n0.786710 0.750000 0.180067 H\n0.286704 0.750000 0.319905 H\n0.747895 0.413433 0.371314 H\n0.747895 0.086567 0.371316 H\n0.252105 0.586567 0.628685 H\n0.252105 0.913433 0.628685 H\n0.713296 0.250000 0.680097 H\n0.213290 0.250000 0.819932 H\n0.752100 0.586560 0.871323 H\n0.752100 0.913441 0.871323 H\n0.234225 0.250000 0.052092 O\n0.366963 0.750000 0.095567 O\n0.772607 0.570834 0.104904 O\n0.772607 0.929166 0.104905 O\n0.807764 0.117887 0.124009 O\n0.807764 0.382113 0.124009 O\n0.050950 0.335826 0.151524 O\n0.050950 0.164174 0.151526 O\n0.587171 0.668001 0.157189 O\n0.587171 0.831999 0.157189 O\n0.576596 0.507854 0.220020 O\n0.576596 0.992145 0.220020 O\n0.076599 0.507859 0.279981 O\n0.076599 0.992141 0.279981 O\n0.087162 0.668003 0.342820 O\n0.087163 0.831997 0.342820 O\n0.550947 0.164177 0.348498 O\n0.550947 0.335823 0.348498 O\n0.307762 0.382118 0.376015 O\n0.307762 0.117882 0.376018 O\n0.272613 0.570835 0.395076 O\n0.272613 0.929165 0.395076 O\n0.866971 0.750000 0.404394 O\n0.734235 0.250000 0.447949 O\n0.265766 0.750000 0.552050 O\n0.133029 0.250000 0.595606 O\n0.727387 0.070835 0.604923 O\n0.727387 0.429165 0.604923 O\n0.692237 0.617881 0.623984 O\n0.692237 0.882118 0.623984 O\n0.449054 0.664177 0.651501 O\n0.449054 0.835823 0.651501 O\n0.912838 0.331997 0.657180 O\n0.912838 0.168003 0.657182 O\n0.923400 0.007859 0.720018 O\n0.923400 0.492141 0.720021 O\n0.423404 0.007855 0.779981 O\n0.423404 0.492145 0.779981 O\n0.412829 0.168001 0.842810 O\n0.412829 0.331999 0.842810 O\n0.949049 0.664174 0.848478 O\n0.949049 0.835826 0.848478 O\n0.192236 0.882114 0.875991 O\n0.192236 0.617887 0.875993 O\n0.227393 0.070834 0.895095 O\n0.227393 0.429165 0.895095 O\n0.633037 0.250000 0.904434 O\n0.765775 0.750000 0.947910 O\n0.159111 0.912938 0.218306 Si\n0.159111 0.587061 0.218308 Si\n0.120822 0.250000 0.222140 Si\n0.620828 0.250000 0.277900 Si\n0.659101 0.587049 0.281682 Si\n0.659101 0.912952 0.281682 Si\n0.340899 0.087049 0.718317 Si\n0.340899 0.412952 0.718317 Si\n0.379172 0.750000 0.722099 Si\n0.879178 0.750000 0.777859 Si\n0.840888 0.087062 0.781693 Si\n0.840888 0.412939 0.781694 Si\n",
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"volume": 863.0897155174183,
"volume_molar": 6.187675899231249,
"formula_full": "Er12 Si12 H12 O48",
"formula_reduced": "ErSiHO4",
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},
{
"id": "oqmd-1101066",
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