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{
"id": "jvasp-101897",
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"structure_string": "Al1 H16 C10 Cl1 O4\n1.0\n4.617430 -0.029586 0.731433\n-0.012100 6.438320 2.086394\n0.195199 -0.135912 10.086828\nAl H C Cl O\n1 16 10 1 4\ndirect\n0.159652 0.725049 0.968043 Al\n0.230502 0.274128 0.433456 H\n0.606300 0.455836 0.504667 H\n0.614735 0.244646 0.656239 H\n0.083026 0.302577 0.743320 H\n0.078282 0.518153 0.595346 H\n0.335422 0.882911 0.205433 H\n0.182147 0.089353 0.265327 H\n0.212758 0.067296 0.590740 H\n0.360470 0.811607 0.453262 H\n0.759333 0.195761 0.364992 H\n0.740191 0.994704 0.524959 H\n0.322324 0.187273 0.962483 H\n0.678558 0.304093 0.896288 H\n0.557707 0.326422 0.132125 H\n0.822158 0.133830 0.133047 H\n0.710291 0.828268 0.350353 H\n0.552586 0.172421 0.973052 C\n0.592731 0.168499 0.123661 C\n0.612500 0.077407 0.443564 C\n0.520000 0.921350 0.375558 C\n0.390001 0.013466 0.241342 C\n0.470115 0.331385 0.583601 C\n0.361364 0.185753 0.512119 C\n0.324684 0.565161 0.740381 C\n0.673583 0.977389 0.947297 C\n0.223176 0.425059 0.665529 C\n0.015879 0.560794 0.183116 Cl\n0.556179 0.661233 0.701729 O\n0.951534 0.959938 0.928086 O\n0.517886 0.823741 0.953302 O\n0.137343 0.574934 0.855835 O\n",
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"structure_string": "Al1 H18 C10 Cl1 O5\n1.0\n5.260287 0.030841 0.083650\n-0.851831 6.693770 -1.910712\n0.189562 -0.137384 9.119222\nAl H C Cl O\n1 18 10 1 5\ndirect\n0.537848 0.627014 0.924673 Al\n0.023419 0.865153 0.466068 H\n0.825902 0.732767 0.308070 H\n0.269871 0.465644 0.712634 H\n0.439759 0.869191 0.454111 H\n0.671105 0.054692 0.420545 H\n0.854806 0.086944 0.693534 H\n0.560457 0.948292 0.721288 H\n0.674988 0.244210 0.267163 H\n0.129091 0.668056 0.826932 H\n0.147638 0.509230 0.434033 H\n0.938195 0.340341 0.504577 H\n0.807799 0.666521 0.626976 H\n0.572783 0.549498 0.485417 H\n0.957490 0.226052 0.973114 H\n0.197301 0.058032 0.954312 H\n0.255989 0.255091 0.206980 H\n0.052995 0.050247 0.236412 H\n0.856402 0.430042 0.200419 H\n0.018323 0.103767 0.012113 C\n0.059632 0.178744 0.188621 C\n0.776788 0.611574 0.501919 C\n0.945370 0.443408 0.432701 C\n0.869455 0.324571 0.268338 C\n0.635593 0.942729 0.484426 C\n0.828279 0.788822 0.434000 C\n0.524382 0.237630 0.708718 C\n0.817130 0.930477 0.973788 C\n0.653039 0.049033 0.656655 C\n0.370568 0.601668 0.135616 Cl\n0.324986 0.256033 0.644268 O\n0.878499 0.745782 0.920899 O\n0.578869 0.937687 -0.006485 O\n0.631821 0.378797 0.823940 O\n0.294787 0.616628 0.782592 O\n",
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{
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"updated_at": "2022-09-04T14:36:40.943675Z",
"structure_string": "Li4 Mn3 Ni1 P4 O16\n1.0\n0.000000 4.731199 -0.001772\n6.060749 0.000000 0.000000\n0.000000 -0.014548 -10.326680\nLi Mn Ni P O\n4 3 1 4 16\ndirect\n0.998430 0.250802 0.005243 Li\n0.998430 0.749198 0.005243 Li\n0.501829 0.747113 0.494139 Li\n0.501829 0.252887 0.494139 Li\n0.029999 0.000000 0.718006 Mn\n0.471539 0.000000 0.221665 Mn\n0.524666 0.500000 0.779367 Mn\n0.973932 0.500000 0.278477 Ni\n0.915570 0.000000 0.407475 P\n0.587699 0.000000 0.909279 P\n0.412063 0.500000 0.097181 P\n0.084473 0.500000 0.586097 P\n0.782003 0.795209 0.337184 O\n0.760882 0.500000 0.591403 O\n0.737066 0.500000 0.101474 O\n0.721860 0.203742 0.838922 O\n0.721860 0.796259 0.838922 O\n0.712267 0.000000 0.048604 O\n0.292174 0.500000 0.956878 O\n0.221007 0.297633 0.657708 O\n0.274000 0.296476 0.166174 O\n0.263704 0.000000 0.906265 O\n0.239821 0.000000 0.406190 O\n0.221007 0.702367 0.657708 O\n0.782003 0.204792 0.337184 O\n0.207853 0.500000 0.446623 O\n0.274000 0.703524 0.166174 O\n0.788029 0.000000 0.546274 O\n",
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{
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"structure_string": "Zn2 H16 C4 S4 N12\n1.0\n6.631783 0.000000 -1.981988\n0.000000 14.920772 0.000000\n-0.049822 0.000000 4.188360\nZn H C S N\n2 16 4 4 12\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 -0.000000 Zn\n0.220656 0.529197 0.405444 H\n0.279344 0.029197 0.594556 H\n0.779344 0.470802 0.594555 H\n0.720656 0.970802 0.405444 H\n0.246662 0.626336 0.607448 H\n0.253338 0.126336 0.392552 H\n0.753338 0.373664 0.392551 H\n0.746662 0.873664 0.607448 H\n0.366948 0.658984 0.186750 H\n0.133052 0.158984 0.813249 H\n0.633052 0.341016 0.813249 H\n0.866948 0.841016 0.186750 H\n0.577612 0.628262 0.476313 H\n0.922388 0.128262 0.523686 H\n0.422388 0.371738 0.523687 H\n0.077612 0.871738 0.476313 H\n0.125019 0.373683 0.048568 C\n0.374982 0.873683 0.951431 C\n0.625018 0.126317 0.048568 C\n0.874981 0.626316 0.951431 C\n0.492256 0.207627 0.130519 S\n0.007744 0.707627 0.869481 S\n0.507743 0.792373 0.869480 S\n0.992256 0.292373 0.130519 S\n0.276597 0.933787 0.006075 N\n0.776597 0.566213 0.006075 N\n0.723403 0.066213 0.993924 N\n0.325917 0.574041 0.543264 N\n0.174084 0.074041 0.456736 N\n0.440367 0.605390 0.327684 N\n0.825916 0.925959 0.543263 N\n0.059633 0.105390 0.672316 N\n0.559633 0.394610 0.672316 N\n0.940367 0.894610 0.327683 N\n0.674083 0.425959 0.456736 N\n0.223403 0.433787 0.993925 N\n",
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{
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"created_at": "2022-09-04T14:36:46.879128Z",
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"structure_string": "Ca2 Bi2 C2 O8 F2\n1.0\n3.449565 0.000000 0.000000\n0.000000 4.539477 0.000000\n0.000000 0.000000 13.196274\nCa Bi C O F\n2 2 2 8 2\ndirect\n0.500001 0.500000 0.594088 Ca\n0.000000 0.000000 0.405911 Ca\n0.000000 0.000000 0.098188 Bi\n0.500001 0.500000 0.901812 Bi\n0.000000 0.000000 0.737609 C\n0.500001 0.500000 0.262391 C\n0.500001 0.744720 0.309154 O\n0.000000 0.755281 0.690846 O\n0.000000 0.000000 0.837814 O\n0.500001 0.500000 0.162186 O\n0.500001 0.255280 0.309154 O\n0.000000 0.244720 0.690846 O\n0.500001 0.000000 0.993474 O\n0.000000 0.500000 0.006525 O\n0.500001 0.000000 0.521465 F\n0.000000 0.500000 0.478535 F\n",
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"structure_string": "K4 V5 Cu1 Cl1 O15\n1.0\n5.296948 0.000000 -0.000000\n-0.000000 8.942242 0.000000\n0.000000 -0.000000 8.942242\nK V Cu Cl O\n4 5 1 1 15\ndirect\n0.419628 0.681251 0.155748 K\n0.419628 0.844252 0.681251 K\n0.419628 0.155748 0.318749 K\n0.419628 0.318749 0.844252 K\n0.863574 0.500000 0.500000 V\n0.895222 0.138653 0.629135 V\n0.895222 0.370864 0.138653 V\n0.895222 0.629135 0.861347 V\n0.895222 0.861347 0.370864 V\n0.830419 0.000000 0.000000 Cu\n0.297179 0.000000 0.000000 Cl\n0.790970 0.197136 0.096289 O\n0.168774 0.500000 0.500000 O\n0.767001 0.314832 0.581751 O\n0.208409 0.620735 0.860473 O\n0.767001 0.581751 0.685168 O\n0.790970 0.903711 0.197136 O\n0.771677 0.500000 -0.000000 O\n0.767001 0.418249 0.314832 O\n0.208409 0.139527 0.620735 O\n0.767001 0.685168 0.418249 O\n0.771677 0.000000 0.500000 O\n0.208409 0.860473 0.379265 O\n0.790970 0.802864 0.903711 O\n0.208409 0.379265 0.139527 O\n0.790970 0.096289 0.802864 O\n",
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"structure_string": "Rb4 H16 S4 N4 O16\n1.0\n6.080665 -0.000000 0.000000\n0.000000 7.612053 0.000000\n0.000000 0.000000 10.603413\nRb H S N O\n4 16 4 4 16\ndirect\n0.750001 0.822823 0.601463 Rb\n0.250000 0.677177 0.101463 Rb\n0.750001 0.322823 0.898537 Rb\n0.250000 0.177177 0.398537 Rb\n0.250000 0.587718 0.654251 H\n0.750001 0.514756 0.201867 H\n0.113377 0.392724 0.676197 H\n0.613377 0.107276 0.176197 H\n0.250000 0.485244 0.798132 H\n0.750001 0.912282 0.154251 H\n0.113377 0.892724 0.823803 H\n0.750001 0.412282 0.345749 H\n0.613377 0.607276 0.323803 H\n0.886624 0.607276 0.323803 H\n0.886624 0.107276 0.176197 H\n0.250000 0.087718 0.845749 H\n0.250000 0.985244 0.701867 H\n0.386623 0.892724 0.823803 H\n0.750001 0.014756 0.298132 H\n0.386623 0.392724 0.676197 H\n0.750001 0.766709 0.927245 S\n0.250000 0.733291 0.427245 S\n0.750001 0.266709 0.572754 S\n0.250000 0.233291 0.072754 S\n0.250000 0.967261 0.798162 N\n0.750001 0.532738 0.298162 N\n0.750001 0.032739 0.201837 N\n0.250000 0.467261 0.701837 N\n0.450333 0.308530 0.133847 O\n0.750001 0.959443 0.913527 O\n0.250000 0.284045 0.936133 O\n0.049667 0.308530 0.133847 O\n0.750001 0.459443 0.586473 O\n0.750001 0.715954 0.063866 O\n0.549667 0.191470 0.633847 O\n0.450333 0.808529 0.366153 O\n0.250000 0.784045 0.563866 O\n0.549667 0.691470 0.866153 O\n0.950334 0.191470 0.633847 O\n0.250000 0.540557 0.413527 O\n0.950334 0.691470 0.866153 O\n0.750001 0.215955 0.436134 O\n0.250000 0.040557 0.086473 O\n0.049667 0.808529 0.366153 O\n",
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"structure_string": "Ba1 Y1 Cu1 Ni1 O5\n1.0\n3.870163 0.000000 0.000000\n0.000000 3.870163 0.000000\n0.000000 -0.000000 7.504831\nBa Y Cu Ni O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.968253 Ba\n0.000000 0.000000 0.463324 Y\n0.500000 0.500000 0.237700 Cu\n0.500000 0.500000 0.700494 Ni\n0.000000 0.500000 0.654007 O\n0.500000 0.000000 0.654007 O\n0.000000 0.500000 0.277394 O\n0.500000 0.000000 0.277394 O\n0.500000 0.500000 0.955343 O\n",
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{
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{
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{
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"updated_at": "2022-09-04T14:36:58.488155Z",
"structure_string": "Na2 Al2 H4 C2 O10\n1.0\n-3.372025 5.196913 2.811792\n3.372025 -5.196913 2.811792\n3.372025 5.196913 -2.811792\nNa Al H C O\n2 2 4 2 10\ndirect\n0.000033 0.990883 0.490916 Na\n-0.000033 0.490884 -0.009149 Na\n0.500000 0.491013 0.991013 Al\n-0.000000 0.991013 0.991013 Al\n0.279512 0.936344 0.715856 H\n0.720488 0.436345 0.656832 H\n0.720518 0.045706 0.266225 H\n0.279481 0.545705 0.325186 H\n0.500436 0.241004 0.241440 C\n0.499563 0.741003 0.740567 C\n0.775228 0.557735 0.832964 O\n0.622494 0.241022 0.363515 O\n0.377506 0.741021 0.618527 O\n0.764408 0.942524 0.803882 O\n0.235591 0.039474 0.178116 O\n0.638641 0.442525 0.178116 O\n0.361358 0.539474 0.803882 O\n0.224764 0.424290 0.149054 O\n0.775235 0.924290 0.199527 O\n0.224771 0.057736 0.782507 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Al",
"H",
"C",
"O"
],
"chemical_system": "Al-C-H-Na-O",
"density": 2.4263125945235813,
"density_atomic": 0.10147301888389282,
"volume": 197.09672797735865,
"volume_molar": 5.9347211960754205,
"formula_full": "Na2 Al2 H4 C2 O10",
"formula_reduced": "NaAlH2CO5",
"formula_anonymous": "ABCD2E5",
"energy_above_hull": 2.70608893,
"spacegroup": 74
},
{
"id": "jvasp-28648",
"created_at": "2022-09-04T14:36:59.713444Z",
"updated_at": "2022-09-04T14:36:59.713475Z",
"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n3.313953 0.000000 0.000000\n-1.656977 2.869845 -0.004285\n0.000000 0.038137 26.233704\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.332758 0.665519 0.823814 Te\n0.332723 0.665448 0.677621 Te\n0.333062 0.666126 0.007872 Mo\n0.334396 0.668794 0.493608 Mo\n0.666076 0.332154 0.750718 Mo\n0.666472 0.332946 0.250721 W\n0.333162 0.666327 0.315023 Se\n0.333099 0.666202 0.186413 Se\n0.666380 0.332763 0.949634 S\n0.667725 0.335451 0.435370 S\n0.666408 0.332816 0.066108 S\n0.667726 0.335452 0.551844 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
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],
"chemical_system": "Mo-S-Se-Te-W",
"density": 6.742335335533649,
"density_atomic": 0.048096769078106005,
"volume": 249.49700842717283,
"volume_molar": 12.520884199561173,
"formula_full": "Te2 Mo3 W1 Se2 S4",
"formula_reduced": "Te2Mo3W(SeS2)2",
"formula_anonymous": "AB2C2D3E4",
"energy_above_hull": 3.819604997222223,
"spacegroup": 187
}
]
}