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{
"id": "jvasp-29231",
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"structure_string": "Mg3 P2 H16 O16\n1.0\n4.609940 -0.002900 -0.730138\n-1.682606 7.781641 -2.239064\n-0.023015 0.093756 8.269776\nMg P H O\n3 2 16 16\ndirect\n0.000000 0.387080 0.612921 Mg\n-0.000000 0.612920 0.387080 Mg\n0.000000 0.000000 0.000000 Mg\n0.385028 0.314240 0.314240 P\n0.614972 0.685761 0.685761 P\n0.489700 0.827853 0.429947 H\n0.489700 0.429947 0.827854 H\n0.636247 0.207887 0.043465 H\n0.363753 0.956536 0.792114 H\n0.363753 0.792113 0.956536 H\n0.718139 0.178465 0.749141 H\n0.959712 0.318315 0.061259 H\n0.040288 0.938741 0.681685 H\n0.040288 0.681685 0.938742 H\n0.959712 0.061259 0.318315 H\n0.510300 0.570053 0.172147 H\n0.281862 0.250860 0.821536 H\n0.281861 0.821535 0.250860 H\n0.510301 0.172147 0.570054 H\n0.718138 0.749141 0.178465 H\n0.636248 0.043465 0.207887 H\n0.190710 0.015094 0.785547 O\n0.190708 0.785546 0.015094 O\n0.621138 0.842814 0.842814 O\n0.378862 0.157187 0.157187 O\n0.285923 0.602255 0.602255 O\n0.226919 0.441560 0.244283 O\n0.773082 0.558440 0.755718 O\n0.226919 0.244283 0.441561 O\n0.773081 0.755718 0.558440 O\n0.809292 0.214454 0.984907 O\n0.715856 0.174555 0.628215 O\n0.284145 0.371786 0.825446 O\n0.715855 0.628214 0.174555 O\n0.809291 0.984906 0.214454 O\n0.714077 0.397746 0.397746 O\n0.284144 0.825445 0.371786 O\n",
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{
"id": "jvasp-58421",
"created_at": "2022-09-04T14:37:28.995248Z",
"updated_at": "2022-09-04T14:37:28.995268Z",
"structure_string": "Na12 Fe2 S8\n1.0\n4.444926 -7.698838 -0.000000\n4.444926 7.698838 -0.000000\n0.000000 -0.000000 6.880160\nNa Fe S\n12 2 8\ndirect\n0.146139 0.853862 0.460028 Na\n0.469221 0.530780 0.131563 Na\n0.938443 0.469221 0.631563 Na\n0.061558 0.530780 0.131563 Na\n0.469221 0.938443 0.131563 Na\n0.530780 0.469221 0.631563 Na\n0.530780 0.061558 0.631563 Na\n0.146139 0.292277 0.460028 Na\n0.707724 0.853862 0.460028 Na\n0.292277 0.146139 0.960028 Na\n0.853862 0.707724 0.960028 Na\n0.853862 0.146139 0.960028 Na\n0.666667 0.333333 0.247337 Fe\n0.333333 0.666667 0.747337 Fe\n0.376857 0.188429 0.355058 S\n0.811572 0.188429 0.355058 S\n0.188429 0.376857 0.855058 S\n0.333333 0.666667 0.405817 S\n0.666667 0.333333 0.905817 S\n0.188429 0.811572 0.855058 S\n0.811572 0.623144 0.355058 S\n0.623144 0.811572 0.855058 S\n",
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{
"id": "jvasp-103949",
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"updated_at": "2022-09-04T14:36:56.332586Z",
"structure_string": "Zr1 H12 C8 O4\n1.0\n4.074109 0.004085 0.612120\n1.296259 3.951802 0.263144\n0.013702 0.097891 11.968488\nZr H C O\n1 12 8 4\ndirect\n0.985744 0.595059 0.876199 Zr\n0.832921 0.099548 0.396110 H\n0.794924 0.300529 0.576562 H\n0.244836 0.090493 0.548160 H\n0.138572 0.416227 0.373255 H\n0.408004 0.496992 0.460074 H\n0.708139 0.795048 0.484213 H\n0.683472 0.531116 0.274495 H\n0.762595 0.682402 0.091516 H\n0.534096 0.116118 0.093147 H\n0.013219 0.994517 0.194286 H\n0.198627 0.557116 0.168314 H\n0.491985 0.958375 0.308718 H\n0.503456 0.867597 0.083678 C\n0.259556 0.787000 0.184440 C\n0.431665 0.728898 0.292384 C\n0.231241 0.616354 0.398273 C\n0.452119 0.845535 0.962203 C\n0.990639 0.052925 0.561269 C\n0.963998 0.853155 0.669744 C\n0.924629 0.894233 0.457526 C\n0.482908 0.508420 0.933821 O\n0.710088 0.964983 0.747027 O\n0.195572 0.571449 0.691833 O\n0.131797 0.048459 0.926250 O\n",
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{
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"created_at": "2022-09-04T14:38:11.707353Z",
"updated_at": "2022-09-04T14:38:11.707379Z",
"structure_string": "Li10 B2 O8\n1.0\n4.513806 0.000000 0.000000\n0.000000 5.899306 0.000000\n0.000000 0.000000 6.012106\nLi B O\n10 2 8\ndirect\n0.258339 0.739831 0.198338 Li\n0.741661 0.760170 0.301662 Li\n0.176547 0.500000 0.500000 Li\n0.741661 0.239831 0.698339 Li\n0.741661 0.760170 0.698339 Li\n0.741661 0.239831 0.301662 Li\n0.258339 0.739831 0.801662 Li\n0.823454 0.000000 0.000000 Li\n0.258339 0.260169 0.198338 Li\n0.258339 0.260169 0.801662 Li\n0.778983 0.500000 0.000000 B\n0.221018 0.000000 0.500000 B\n0.406280 0.214668 0.500000 O\n0.968029 0.500000 0.210316 O\n0.593720 0.714668 0.000000 O\n0.593720 0.285333 0.000000 O\n0.968029 0.500000 0.789685 O\n0.031972 0.000000 0.710316 O\n0.406280 0.785333 0.500000 O\n0.031972 0.000000 0.289685 O\n",
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{
"id": "jvasp-117129",
"created_at": "2022-09-04T14:38:48.671322Z",
"updated_at": "2022-09-04T14:38:48.671348Z",
"structure_string": "Li1 Cr1 P2 S7\n1.0\n6.383617 0.089057 0.886153\n-0.894540 6.321257 0.886153\n0.056623 0.066126 6.260678\nLi Cr P S\n1 1 2 7\ndirect\n0.750280 0.249721 0.500000 Li\n0.516388 0.483613 -0.000001 Cr\n0.965044 0.627990 0.075642 P\n0.372011 0.034958 0.924357 P\n0.878241 0.506935 0.813110 S\n0.516267 0.822882 0.765681 S\n0.684376 0.603152 0.285804 S\n0.034620 0.965381 -0.000001 S\n0.396848 0.315625 0.714195 S\n0.177119 0.483733 0.234318 S\n0.493067 0.121760 0.186889 S\n",
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{
"id": "jvasp-34502",
"created_at": "2022-09-04T14:37:20.047906Z",
"updated_at": "2022-09-04T14:37:20.047921Z",
"structure_string": "Si8 O16\n1.0\n4.514151 0.000000 0.000000\n0.000000 8.136700 0.000000\n0.000000 0.000000 9.564184\nSi O\n8 16\ndirect\n0.202063 0.168596 0.098619 Si\n0.702063 0.331404 0.598619 Si\n0.202063 0.831404 0.901380 Si\n0.297937 0.668596 0.598619 Si\n0.297937 0.331404 0.401381 Si\n0.797937 0.168596 0.901380 Si\n0.797937 0.831404 0.098619 Si\n0.702063 0.668596 0.401381 Si\n0.000000 0.000000 0.866063 O\n0.250000 0.750000 0.750000 O\n0.500000 0.788377 0.500000 O\n0.250000 0.250000 0.250000 O\n0.500000 0.500000 0.633936 O\n0.000000 0.711623 0.000000 O\n0.000000 0.650878 0.500000 O\n0.000000 0.349122 0.500000 O\n0.500000 0.849122 0.000000 O\n0.500000 0.500000 0.366063 O\n0.750000 0.750000 0.250000 O\n0.000000 0.288377 0.000000 O\n0.500000 0.150878 0.000000 O\n0.500000 0.211623 0.500000 O\n0.000000 0.000000 0.133937 O\n0.750000 0.250000 0.750000 O\n",
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{
"id": "jvasp-29753",
"created_at": "2022-09-04T14:37:14.231513Z",
"updated_at": "2022-09-04T14:37:14.231547Z",
"structure_string": "B4 O2\n1.0\n2.598481 -0.000000 0.000000\n-1.299240 2.250350 0.000000\n0.000000 -0.000000 9.403801\nB O\n4 2\ndirect\n0.000000 0.000000 0.592564 B\n0.666667 0.333333 0.021618 B\n0.000000 0.000000 0.407436 B\n0.333333 0.666667 0.978381 B\n0.333333 0.666667 0.649289 O\n0.666667 0.333333 0.350711 O\n",
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},
{
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"created_at": "2022-09-04T14:35:49.165629Z",
"updated_at": "2022-09-04T14:35:49.165646Z",
"structure_string": "Ga2 H24 N6 O6 F12\n1.0\n5.857995 0.256518 1.238357\n2.321830 7.100714 0.443519\n0.728323 -0.177731 10.344862\nGa H N O F\n2 24 6 6 12\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.054558 0.196734 0.496817 H\n0.326416 0.879053 0.616553 H\n0.673585 0.120947 0.383447 H\n0.056262 0.051433 0.690030 H\n0.943738 0.948566 0.309970 H\n0.322421 0.105281 0.638436 H\n0.677580 0.894719 0.361564 H\n0.968656 0.465671 0.343474 H\n0.031344 0.534329 0.656527 H\n0.336861 0.364660 0.102314 H\n0.663139 0.635339 0.897686 H\n0.945442 0.803266 0.503183 H\n0.787598 0.790057 0.806281 H\n0.379659 0.315945 0.257073 H\n0.620341 0.684055 0.742927 H\n0.739632 0.451358 0.063162 H\n0.260368 0.548641 0.936838 H\n0.439864 0.835006 0.139067 H\n0.560136 0.164994 0.860934 H\n0.587386 0.682389 0.243238 H\n0.412614 0.317610 0.756762 H\n0.761339 0.742656 0.096939 H\n0.212403 0.209943 0.193719 H\n0.238661 0.257343 0.903061 H\n0.774605 0.974362 0.382907 N\n0.255771 0.331525 0.199139 N\n0.225395 0.025638 0.617093 N\n0.597723 0.717210 0.142838 N\n0.402277 0.282790 0.857162 N\n0.744229 0.668475 0.800861 N\n0.415528 0.431498 -0.069519 O\n0.584473 0.568502 0.069519 O\n-0.036631 0.505567 0.752087 O\n0.036631 0.494433 0.247913 O\n0.801306 0.928099 0.514923 O\n0.198694 0.071901 0.485078 O\n0.149305 0.608766 0.512089 F\n0.850695 0.391234 0.487911 F\n0.441477 0.292026 0.600964 F\n0.558524 0.707974 0.399036 F\n0.035420 0.732318 0.994255 F\n0.145469 0.976100 0.154278 F\n0.314642 -0.050004 0.877719 F\n0.685358 0.050004 0.122281 F\n0.854532 0.023900 0.845722 F\n0.561861 0.355204 0.340393 F\n0.964581 0.267682 0.005745 F\n0.438140 0.644796 0.659608 F\n",
"nsites": 50,
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{
"id": "jvasp-96441",
"created_at": "2022-09-04T14:36:08.758921Z",
"updated_at": "2022-09-04T14:36:08.758958Z",
"structure_string": "Na4 Li2 B10 P4 O28\n1.0\n7.429393 0.000000 -3.581858\n0.000000 9.215722 0.000000\n-0.004434 0.000000 8.389570\nNa Li B P O\n4 2 10 4 28\ndirect\n0.603289 0.250000 0.537186 Na\n0.396711 0.750000 0.462814 Na\n0.837799 0.250000 0.961554 Na\n0.162201 0.750000 0.038446 Na\n0.016208 0.250000 0.716732 Li\n0.983793 0.750000 0.283268 Li\n0.391103 0.750000 0.799627 B\n0.608898 0.250000 0.200372 B\n0.584259 0.750000 0.116223 B\n0.415742 0.250000 0.883776 B\n0.053363 0.750000 0.649077 B\n0.277096 0.250000 0.095496 B\n0.722905 0.750000 0.904504 B\n0.733540 0.750000 0.454763 B\n0.266460 0.250000 0.545237 B\n0.946637 0.250000 0.350923 B\n0.151284 0.056454 0.272181 P\n0.848716 0.556454 0.727819 P\n0.151284 0.443546 0.272181 P\n0.848716 0.943546 0.727819 P\n0.846196 0.106129 0.733023 O\n0.229084 0.750000 0.655564 O\n0.770916 0.250000 0.344436 O\n0.539826 0.750000 0.768572 O\n0.460174 0.250000 0.231427 O\n0.734147 0.750000 0.084399 O\n0.265853 0.250000 0.915601 O\n0.913311 0.750000 0.471101 O\n0.086689 0.250000 0.528899 O\n0.588261 0.750000 0.279639 O\n0.411739 0.250000 0.720361 O\n0.153804 0.606128 0.266976 O\n0.846196 0.393871 0.733023 O\n0.297846 0.117828 0.450855 O\n0.181454 0.117583 0.112663 O\n0.818546 0.617583 0.887336 O\n0.818546 0.882417 0.887336 O\n0.181454 0.382417 0.112663 O\n0.034910 0.617817 0.750479 O\n0.965090 0.117817 0.249521 O\n0.965090 0.382183 0.249521 O\n0.034910 0.882183 0.750479 O\n0.588562 0.250000 0.026134 O\n0.702154 0.617828 0.549145 O\n0.702154 0.882172 0.549145 O\n0.297846 0.382172 0.450855 O\n0.153804 0.893871 0.266976 O\n0.411438 0.750000 0.973866 O\n",
"nsites": 48,
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"formula_full": "Na4 Li2 B10 P4 O28",
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{
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"created_at": "2022-09-04T14:35:59.217438Z",
"updated_at": "2022-09-04T14:35:59.217459Z",
"structure_string": "Li12 Mn2 O4 F8\n1.0\n5.424453 0.069223 -0.021592\n-0.868797 5.356456 -0.033179\n-2.319880 -2.721562 10.296374\nLi Mn O F\n12 2 4 8\ndirect\n0.983368 0.687269 0.187590 Li\n0.035961 0.590874 0.664803 Li\n0.326551 0.633657 0.012246 Li\n0.367630 0.674476 0.486738 Li\n0.689088 0.980624 0.688075 Li\n0.592934 0.033617 0.165823 Li\n0.407065 0.966383 0.834177 Li\n0.310910 0.019376 0.311924 Li\n0.632368 0.325524 0.513261 Li\n0.673448 0.366343 0.987754 Li\n0.964038 0.409126 0.335197 Li\n0.016631 0.312732 0.812410 Li\n-0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.108679 0.767752 0.371096 O\n0.233605 0.891000 0.128516 O\n0.766393 0.109000 0.871484 O\n0.891319 0.232249 0.628903 O\n0.158709 0.684483 0.849338 F\n0.316934 0.840248 0.649872 F\n0.315654 0.271558 0.935140 F\n0.270218 0.317006 0.435551 F\n0.729780 0.682994 0.564449 F\n0.684344 0.728443 0.064859 F\n0.683064 0.159753 0.350128 F\n0.841289 0.315517 0.150661 F\n",
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{
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"created_at": "2022-09-04T14:36:31.279112Z",
"updated_at": "2022-09-04T14:36:31.279132Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n4.241832 -0.173245 -0.066512\n-0.174863 4.414892 0.889890\n-0.240506 0.303667 7.155292\nZn H C O\n1 4 4 4\ndirect\n0.403555 0.331442 0.734295 Zn\n0.853994 0.883611 0.225300 H\n0.227162 0.876331 0.347775 H\n-0.016398 0.406925 0.112670 H\n0.356552 0.423729 0.228043 H\n0.897032 0.519317 0.473976 C\n0.036389 0.732713 0.296661 C\n0.165256 0.565646 0.157925 C\n0.290632 0.783810 0.977891 C\n0.642535 0.598317 0.528909 O\n0.025850 0.276650 0.563145 O\n0.285442 0.708066 0.818861 O\n0.395319 0.056086 0.989322 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 2.272575279931521,
"density_atomic": 0.09803496239844173,
"volume": 132.605752906441,
"volume_molar": 6.1428500737566685,
"formula_full": "Zn1 H4 C4 O4",
"formula_reduced": "ZnH4(CO)4",
"formula_anonymous": "AB4C4D4",
"energy_above_hull": 3.9589472615384618,
"spacegroup": 1
},
{
"id": "jvasp-78579",
"created_at": "2022-09-04T14:37:09.440028Z",
"updated_at": "2022-09-04T14:37:09.440061Z",
"structure_string": "Be1 F2\n1.0\n0.000000 0.000000 -2.406243\n-0.867913 -3.680269 0.000000\n-2.753250 4.768768 0.000000\nBe F\n1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.499999 0.576893 0.788446 F\n0.499999 0.423106 0.211554 F\n",
"nsites": 3,
"nelements": 2,
"elements": [
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],
"chemical_system": "Be-F",
"density": 2.273100167033221,
"density_atomic": 0.08735943681049839,
"volume": 34.340880728291005,
"volume_molar": 6.893520585604658,
"formula_full": "Be1 F2",
"formula_reduced": "BeF2",
"formula_anonymous": "AB2",
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"spacegroup": 65
}
]
}