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{
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{
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{
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"structure_string": "Ca2 Be26\n1.0\n6.269124 -0.000000 3.619480\n2.089708 5.910586 3.619480\n-0.000000 -0.000000 7.238961\nCa Be\n2 26\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.935102 0.288301 0.711699 Be\n0.711699 0.064898 0.935103 Be\n0.064898 0.711700 0.288300 Be\n0.211699 0.435103 0.564897 Be\n0.435102 0.564898 0.211699 Be\n0.564897 0.211699 0.435103 Be\n0.211699 0.564898 0.788301 Be\n0.211699 0.788301 0.435102 Be\n0.788300 0.564898 0.435102 Be\n0.288301 0.711700 0.935102 Be\n0.288301 0.064898 0.711699 Be\n0.064898 0.935103 0.711699 Be\n0.000000 0.000000 0.000000 Be\n0.711699 0.288301 0.064898 Be\n0.935102 0.064898 0.288301 Be\n0.064898 0.288301 0.935102 Be\n0.788300 0.435103 0.211699 Be\n0.435102 0.788301 0.564897 Be\n0.435102 0.211699 0.788301 Be\n0.564897 0.788301 0.211699 Be\n0.788300 0.211699 0.564898 Be\n0.564897 0.435103 0.788301 Be\n0.288301 0.935103 0.064897 Be\n0.500000 0.500000 0.500000 Be\n0.935102 0.711700 0.064898 Be\n0.711699 0.935103 0.288301 Be\n",
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{
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"structure_string": "Zn1 H12 C8 O4\n1.0\n3.847093 0.126378 0.202827\n1.701621 4.384591 0.131060\n-0.367099 0.207818 12.147636\nZn H C O\n1 12 8 4\ndirect\n0.581274 0.903612 0.181545 Zn\n0.409210 0.615036 0.488582 H\n0.725327 0.646727 0.916541 H\n0.234992 0.777154 0.926135 H\n0.585165 0.644503 0.698049 H\n0.107638 0.725048 0.728827 H\n0.659967 0.143034 0.616118 H\n0.945370 0.671038 0.529240 H\n0.775802 0.168188 0.823355 H\n0.298934 0.246343 0.850521 H\n0.513396 0.092268 0.415941 H\n0.067074 0.130648 0.462684 H\n0.195137 0.202139 0.654869 H\n0.521450 0.414913 0.039076 C\n0.494485 0.564898 0.925301 C\n0.496124 0.358284 0.830660 C\n0.387400 0.534383 0.720251 C\n0.231591 0.492990 0.517893 C\n0.228013 0.265973 0.431507 C\n0.056338 0.399079 0.320951 C\n0.375515 0.324907 0.628030 C\n0.418345 0.584980 0.122580 O\n0.099544 0.216341 0.242176 O\n0.859432 0.690352 0.313454 O\n0.636312 0.119574 0.045211 O\n",
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{
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"structure_string": "C32 S8 O16\n1.0\n5.912146 0.000000 0.000000\n0.000000 9.373466 0.000000\n0.000000 0.000000 13.792304\nC S O\n32 8 16\ndirect\n0.773944 0.408304 0.437888 C\n0.092848 0.724250 0.301209 C\n0.184998 0.844434 0.464499 C\n0.550213 0.968713 0.021132 C\n0.184998 0.344434 0.035501 C\n0.029342 0.656530 0.205581 C\n0.226056 0.908304 0.562112 C\n0.449788 0.468713 0.978868 C\n0.815002 0.844434 0.964499 C\n0.709985 0.281083 0.736366 C\n0.251645 0.219764 0.334216 C\n0.092848 0.224250 0.198791 C\n0.815002 0.344434 0.535501 C\n0.251645 0.719764 0.165784 C\n0.773944 0.908304 0.062112 C\n0.907152 0.724250 0.801209 C\n0.382899 0.399915 0.073381 C\n0.617101 0.899915 0.926619 C\n0.617101 0.399915 0.573381 C\n0.748356 0.719764 0.665784 C\n0.748356 0.219764 0.834216 C\n0.970658 0.156530 0.794418 C\n0.970658 0.656530 0.705581 C\n0.290015 0.281083 0.236366 C\n0.029342 0.156530 0.294419 C\n0.382899 0.899915 0.426619 C\n0.550213 0.468713 0.478868 C\n0.290015 0.781083 0.263634 C\n0.226056 0.408304 0.937888 C\n0.907152 0.224250 0.698791 C\n0.449788 0.968713 0.521132 C\n0.709985 0.781083 0.763634 C\n0.025760 0.740805 0.914504 S\n0.974240 0.240804 0.085495 S\n0.504145 0.890429 0.811060 S\n0.495856 0.390429 0.188939 S\n0.974240 0.740805 0.414504 S\n0.504145 0.390429 0.688939 S\n0.025760 0.240804 0.585495 S\n0.495856 0.890429 0.311061 S\n0.650208 0.721101 0.588250 O\n0.605864 0.538438 0.947694 O\n0.873866 0.588397 0.172158 O\n0.605864 0.038438 0.552305 O\n0.873489 0.413650 0.360872 O\n0.650208 0.221101 0.911750 O\n0.394137 0.038438 0.052305 O\n0.873866 0.088397 0.327842 O\n0.126135 0.088397 0.827842 O\n0.349793 0.721101 0.088250 O\n0.126135 0.588397 0.672158 O\n0.126512 0.413650 0.860872 O\n0.126512 0.913650 0.639128 O\n0.349793 0.221101 0.411750 O\n0.873489 0.913650 0.139128 O\n0.394137 0.538438 0.447694 O\n",
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"structure_string": "C8 S4 N4 O4 F4\n1.0\n5.498067 -0.000000 0.000000\n0.000000 5.822596 0.000000\n-0.000000 -0.000000 11.190635\nC S N O F\n8 4 4 4 4\ndirect\n0.250000 0.557661 0.579966 C\n0.250000 0.942340 0.079966 C\n0.750000 0.442340 0.420034 C\n0.750000 0.057661 0.920034 C\n0.250000 0.846946 0.751182 C\n0.250000 0.653055 0.251182 C\n0.750000 0.153054 0.248817 C\n0.750000 0.346946 0.748817 C\n0.750000 0.153283 0.407994 S\n0.750000 0.346718 0.907994 S\n0.250000 0.846718 0.592006 S\n0.250000 0.653283 0.092006 S\n0.250000 0.359095 0.567039 N\n0.250000 0.140906 0.067039 N\n0.750000 0.640906 0.432961 N\n0.750000 0.859095 0.932961 N\n0.250000 0.690868 0.820394 O\n0.250000 0.809133 0.320395 O\n0.750000 0.309133 0.179605 O\n0.750000 0.190868 0.679605 O\n0.750000 0.927920 0.212531 F\n0.250000 0.072081 0.787469 F\n0.250000 0.427920 0.287469 F\n0.750000 0.572081 0.712531 F\n",
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{
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"created_at": "2022-09-04T14:36:20.404025Z",
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"structure_string": "P6 H22 N8 O18\n1.0\n7.945088 0.085809 -1.688498\n0.139327 7.708887 -2.070497\n0.023084 -0.013818 8.457747\nP H N O\n6 22 8 18\ndirect\n0.711991 0.164311 0.463008 P\n0.288009 0.835689 0.536991 P\n0.996140 0.689140 0.296956 P\n0.003860 0.310861 0.703044 P\n0.811751 0.965484 0.148319 P\n0.188249 0.034517 0.851680 P\n0.484857 0.248267 0.946062 H\n0.581867 0.240245 0.787247 H\n0.418133 0.759755 0.212752 H\n0.339245 0.505339 0.901416 H\n0.660755 0.494661 0.098584 H\n0.234722 0.703639 0.932500 H\n0.765278 0.296361 0.067500 H\n0.226581 0.570472 0.057532 H\n0.773419 0.429529 0.942468 H\n0.243626 0.361139 0.521856 H\n0.515143 0.751733 0.053938 H\n0.584397 0.661234 0.581942 H\n0.415603 0.338766 0.418058 H\n0.771024 0.558010 0.654202 H\n0.228977 0.441991 0.345797 H\n0.914672 0.817078 0.736619 H\n0.085328 0.182922 0.263380 H\n0.739206 0.839210 0.821658 H\n0.260794 0.160791 0.178342 H\n0.263113 0.073232 0.348501 H\n0.756375 0.638861 0.478144 H\n0.736888 0.926768 0.651498 H\n0.454829 0.678921 0.108188 N\n0.304076 0.611555 0.990806 N\n0.695925 0.388445 0.009193 N\n0.545172 0.321079 0.891812 N\n0.718727 0.657387 0.595454 N\n0.781845 0.819628 0.705569 N\n0.218155 0.180372 0.294431 N\n0.281273 0.342614 0.404546 N\n0.884172 0.129531 0.140580 O\n0.115829 0.870469 0.859420 O\n0.882412 0.442992 0.782176 O\n0.117588 0.557009 0.217824 O\n0.168936 0.367721 0.687484 O\n0.831064 0.632279 0.312516 O\n0.337017 0.902997 0.403988 O\n0.662983 0.097003 0.596012 O\n0.386988 0.686648 0.590222 O\n0.028221 0.157246 0.798884 O\n0.971779 0.842754 0.201115 O\n0.282431 -0.000338 0.694874 O\n0.717569 0.000338 0.305126 O\n0.088414 0.788671 0.483762 O\n0.911586 0.211330 0.516237 O\n0.694161 0.864294 -0.000173 O\n0.613013 0.313353 0.409778 O\n0.305840 0.135707 0.000172 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-P",
"density": 1.949281850765382,
"density_atomic": 0.10424922360712384,
"volume": 517.9894691926504,
"volume_molar": 5.77667684384412,
"formula_full": "P6 H22 N8 O18",
"formula_reduced": "P3H11N4O9",
"formula_anonymous": "A3B4C9D11",
"energy_above_hull": 3.734524481481481,
"spacegroup": 2
},
{
"id": "jvasp-24028",
"created_at": "2022-09-04T14:37:39.464379Z",
"updated_at": "2022-09-04T14:37:39.464388Z",
"structure_string": "Mg1 H4 Cl2 O2\n1.0\n3.644886 0.002425 -0.355693\n-0.653528 5.491883 -0.811048\n-0.025234 -0.017816 5.589698\nMg H Cl O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.836088 0.223338 0.605665 H\n0.163915 0.394335 0.776662 H\n0.163914 0.776661 0.394336 H\n0.836087 0.605665 0.223338 H\n0.439374 0.756152 0.756153 Cl\n0.560628 0.243848 0.243848 Cl\n0.000001 0.239617 0.760383 O\n-0.000000 0.760382 0.239617 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Mg",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-Mg-O",
"density": 1.949415085850192,
"density_atomic": 0.0805056481014313,
"volume": 111.79339850367579,
"volume_molar": 7.480395353643433,
"formula_full": "Mg1 H4 Cl2 O2",
"formula_reduced": "MgH4(ClO)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 1.747383798333333,
"spacegroup": 12
}
]
}