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{
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"structure_string": "Li4 V2 P4 H2 O16\n1.0\n0.000000 4.839198 -0.001527\n8.021948 0.000000 0.000000\n0.000000 -1.848052 -7.298353\nLi V P H O\n4 2 4 2 16\ndirect\n0.371451 0.634205 0.909090 Li\n0.628550 0.134205 0.090910 Li\n0.860136 0.865062 0.409765 Li\n0.139865 0.365061 0.590235 Li\n0.749037 0.499939 0.253304 V\n0.250964 -0.000061 0.746696 V\n0.884430 0.844797 0.012287 P\n0.115570 0.344796 0.987713 P\n0.382768 0.651816 0.517632 P\n0.617232 0.151816 0.482368 P\n0.775092 0.489633 0.760385 H\n0.224908 0.989633 0.239615 H\n0.888570 0.322107 0.097813 O\n0.111431 0.822107 0.902187 O\n0.987238 0.437486 0.800727 O\n0.863718 0.041710 0.592468 O\n0.736663 0.322299 0.442063 O\n0.012762 0.937486 0.199273 O\n0.607199 0.675482 0.403270 O\n0.263338 0.822299 0.557937 O\n0.766849 0.677970 0.061082 O\n0.639806 0.957762 0.909541 O\n0.505551 0.559834 0.699912 O\n0.392801 0.175482 0.596730 O\n0.233152 0.177970 0.938918 O\n0.360195 0.457762 0.090459 O\n0.494450 0.059834 0.300088 O\n0.136283 0.541710 0.407532 O\n",
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{
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"structure_string": "K2 Mg1 Mo2 H4 O10\n1.0\n4.959122 -0.636696 -1.747931\n-2.079829 7.314735 -0.143363\n-1.671764 1.759039 6.807201\nK Mg Mo H O\n2 1 2 4 10\ndirect\n0.540793 0.749055 0.437851 K\n0.459206 0.250944 0.562149 K\n0.000000 0.000000 0.000000 Mg\n0.354945 0.704043 0.887016 Mo\n0.645055 0.295956 0.112984 Mo\n0.168828 0.379839 0.080216 H\n0.831172 0.620160 0.919785 H\n0.888308 0.678169 0.272831 H\n0.111692 0.321830 0.727169 H\n0.829956 0.192238 0.040666 O\n0.170044 0.807760 0.959334 O\n0.184480 0.210503 0.825030 O\n0.815520 0.789495 0.174970 O\n0.530155 0.893736 0.746546 O\n0.616675 0.533354 0.872224 O\n0.469845 0.106263 0.253454 O\n0.020859 0.566204 0.677300 O\n0.383325 0.466644 0.127777 O\n-0.020858 0.433795 0.322700 O\n",
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{
"id": "jvasp-29183",
"created_at": "2022-09-04T14:35:47.829858Z",
"updated_at": "2022-09-04T14:35:47.829885Z",
"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n3.401934 0.000000 0.000000\n-1.700966 2.946670 0.000344\n0.000000 0.004238 35.550331\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.333315 0.666633 0.335831 Te\n0.333165 0.666334 0.712352 Te\n0.333471 0.666946 0.230209 Te\n0.333328 0.666660 0.606772 Te\n0.333438 0.666878 0.089003 Mo\n0.666705 0.333414 0.282998 Mo\n0.666559 0.333119 0.659627 Mo\n0.333253 0.666510 0.471284 W\n0.666825 0.333652 0.042686 Se\n0.666693 0.333387 0.135418 Se\n0.666689 0.333378 0.428845 S\n0.666547 0.333096 0.513724 S\n",
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{
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"created_at": "2022-09-04T14:36:03.457472Z",
"updated_at": "2022-09-04T14:36:03.457502Z",
"structure_string": "P4 H16 N4 O8 F8\n1.0\n7.795155 0.000000 0.000000\n0.000000 6.521148 -0.000000\n0.000000 -0.000000 7.830911\nP H N O F\n4 16 4 8 8\ndirect\n0.618752 0.250000 0.826823 P\n0.118753 0.250000 0.673177 P\n0.381247 0.750000 0.173177 P\n0.881247 0.750000 0.326823 P\n0.543084 0.379806 0.325497 H\n0.956915 0.620194 0.825497 H\n0.456915 0.879806 0.674503 H\n0.956915 0.879806 0.825497 H\n0.456915 0.620194 0.674503 H\n0.043085 0.379806 0.174503 H\n0.543084 0.120194 0.325497 H\n0.043085 0.120194 0.174503 H\n0.269999 0.750000 0.707249 H\n0.230000 0.250000 0.207249 H\n0.730000 0.250000 0.292751 H\n0.860482 0.750000 0.987388 H\n0.360482 0.750000 0.512611 H\n0.139517 0.250000 0.012611 H\n0.639517 0.250000 0.487388 H\n0.769999 0.750000 0.792751 H\n0.615393 0.250000 0.357858 N\n0.115394 0.250000 0.142142 N\n0.384606 0.750000 0.642142 N\n0.884606 0.750000 0.857858 N\n0.118780 0.051986 0.767284 O\n0.618780 0.448014 0.732716 O\n0.881219 0.551986 0.232716 O\n0.381220 0.948014 0.267284 O\n0.118780 0.448014 0.767284 O\n0.381220 0.551986 0.267284 O\n0.618780 0.051986 0.732716 O\n0.881219 0.948014 0.232716 O\n0.531582 0.750000 0.036315 F\n0.774513 0.250000 0.957535 F\n0.274513 0.250000 0.542465 F\n0.225486 0.750000 0.042465 F\n0.725486 0.750000 0.457535 F\n0.468417 0.250000 0.963685 F\n0.968417 0.250000 0.536315 F\n0.031582 0.750000 0.463685 F\n",
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{
"id": "jvasp-85430",
"created_at": "2022-09-04T14:35:58.392292Z",
"updated_at": "2022-09-04T14:35:58.392313Z",
"structure_string": "Ba1 Lu1 Fe1 Cu1 O5\n1.0\n3.861864 0.000000 0.000000\n0.000000 3.861864 0.000000\n0.000000 0.000000 7.640089\nBa Lu Fe Cu O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.993037 Ba\n0.000000 0.000000 0.521035 Lu\n0.499999 0.499999 0.285351 Fe\n0.499999 0.499999 0.720337 Cu\n0.499999 0.499999 0.042375 O\n0.499999 0.000000 0.697702 O\n0.499999 0.000000 0.341231 O\n0.000000 0.499999 0.697702 O\n0.000000 0.499999 0.341231 O\n",
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],
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{
"id": "jvasp-98415",
"created_at": "2022-09-04T14:35:54.745857Z",
"updated_at": "2022-09-04T14:35:54.745881Z",
"structure_string": "K2 Al2 H4 C2 O10\n1.0\n3.099975 5.997269 -0.000000\n-3.099975 5.997269 -0.000000\n0.000000 0.000000 5.668112\nK Al H C O\n2 2 4 2 10\ndirect\n0.341492 0.341492 0.750000 K\n0.658509 0.658509 0.250000 K\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.213875 0.625580 0.250000 H\n0.374420 0.786125 0.750000 H\n0.786125 0.374420 0.750000 H\n0.625580 0.213875 0.250000 H\n0.786864 0.786864 0.750000 C\n0.213136 0.213136 0.250000 C\n0.320126 0.320126 0.250000 O\n0.784159 0.190317 0.250000 O\n0.809683 0.215841 0.750000 O\n0.215841 0.809683 0.750000 O\n0.190317 0.784159 0.250000 O\n0.159490 0.159490 0.450545 O\n0.840510 0.840510 0.549454 O\n0.159490 0.159490 0.049454 O\n0.840510 0.840510 0.950545 O\n0.679874 0.679874 0.750000 O\n",
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],
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"formula_full": "K2 Al2 H4 C2 O10",
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{
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"created_at": "2022-09-04T14:35:55.461894Z",
"updated_at": "2022-09-04T14:35:55.461926Z",
"structure_string": "Li4 Mn2 Cr3 Co3 O16\n1.0\n5.668435 -0.004395 0.005322\n2.804418 4.925991 0.003057\n0.027524 0.020142 9.214438\nLi Mn Cr Co O\n4 2 3 3 16\ndirect\n0.332180 0.332183 0.107943 Li\n0.006704 0.006832 0.004932 Li\n0.004622 0.004546 0.502502 Li\n0.665300 0.665329 0.601919 Li\n0.331980 0.331972 0.508379 Mn\n0.665133 0.665188 0.013149 Mn\n0.172445 0.654895 0.786312 Cr\n0.654815 0.172521 0.786310 Cr\n0.826549 0.826516 0.285890 Cr\n0.831000 0.341433 0.287124 Co\n0.171523 0.171596 0.786939 Co\n0.341467 0.830968 0.287125 Co\n0.834530 0.834613 0.902419 O\n0.334208 0.832976 0.901060 O\n0.663594 0.663563 0.396196 O\n0.960796 0.517432 0.156418 O\n0.517446 0.960801 0.156433 O\n0.167501 0.167469 0.399047 O\n0.477592 0.037984 0.656746 O\n0.480550 0.480626 0.655482 O\n0.668537 0.164711 0.401347 O\n0.001740 0.001697 0.193799 O\n0.001140 0.001223 0.692419 O\n0.332549 0.332622 0.900521 O\n0.520192 0.520161 0.162645 O\n0.164757 0.668489 0.401332 O\n0.037948 0.477650 0.656735 O\n0.832887 0.334306 0.901038 O\n",
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{
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"updated_at": "2022-09-04T14:35:51.867236Z",
"structure_string": "Li4 Ti3 Fe3 Ni2 O16\n1.0\n5.720309 -0.025324 -0.055332\n2.833907 4.969024 -0.054619\n-0.014987 -0.011580 9.482227\nLi Ti Fe Ni O\n4 3 3 2 16\ndirect\n0.325269 0.325232 0.106699 Li\n0.013792 0.013953 0.005002 Li\n0.013180 0.013278 0.501491 Li\n0.659873 0.659792 0.602082 Li\n0.164598 0.661224 0.785234 Ti\n0.661123 0.164242 0.785251 Ti\n0.833374 0.833352 0.286411 Ti\n0.343830 0.824601 0.287029 Fe\n0.824595 0.343826 0.287023 Fe\n0.170703 0.170971 0.788059 Fe\n0.332838 0.332886 0.508971 Ni\n0.666533 0.666498 0.015300 Ni\n0.839985 0.840009 0.900350 O\n0.328165 0.843994 0.895820 O\n0.664891 0.664927 0.396878 O\n0.956828 0.511137 0.163362 O\n0.511196 0.956786 0.163366 O\n0.163298 0.163331 0.388051 O\n0.471938 0.030576 0.663545 O\n0.478525 0.478504 0.661792 O\n0.678351 0.167410 0.397862 O\n0.005649 0.005590 0.189069 O\n0.001614 0.001715 0.684984 O\n0.334704 0.334853 0.900870 O\n0.513047 0.512994 0.170424 O\n0.167371 0.678392 0.397869 O\n0.030594 0.471977 0.663567 O\n0.843847 0.328247 0.895805 O\n",
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{
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"updated_at": "2022-09-04T14:35:55.272100Z",
"structure_string": "Cu1 H4 Pb2 Cl2 O4\n1.0\n5.892954 0.000000 0.000000\n0.000000 5.892954 0.000000\n0.000000 -0.000000 5.526868\nCu H Pb Cl O\n1 4 2 2 4\ndirect\n0.000000 0.000000 0.031311 Cu\n0.301107 0.698892 0.118695 H\n0.698892 0.301107 0.118695 H\n0.698892 0.698892 0.118695 H\n0.301107 0.301107 0.118695 H\n0.000000 0.500000 0.728294 Pb\n0.500000 0.000000 0.728294 Pb\n0.000000 0.000000 0.492073 Cl\n0.500000 0.500000 0.416904 Cl\n0.235637 0.764363 0.970036 O\n0.764363 0.235637 0.970036 O\n0.764363 0.764363 0.970036 O\n0.235637 0.235637 0.970036 O\n",
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{
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"formula_reduced": "CaBePO4F",
"formula_anonymous": "ABCDE4",
"energy_above_hull": 1.6313282878125,
"spacegroup": 14
},
{
"id": "jvasp-50717",
"created_at": "2022-09-04T14:36:06.236437Z",
"updated_at": "2022-09-04T14:36:06.236465Z",
"structure_string": "Ba2 Ga1 P4 H1 O14\n1.0\n4.812250 0.028956 -0.002488\n-2.024099 7.308031 0.013699\n-1.078113 -3.069548 7.975356\nBa Ga P H O\n2 1 4 1 14\ndirect\n0.144707 0.475161 0.740851 Ba\n0.855294 0.524839 0.259150 Ba\n0.000000 0.000000 0.000000 Ga\n0.456313 0.814811 0.138574 P\n0.626536 0.828159 0.624593 P\n0.373465 0.171841 0.375407 P\n0.543688 0.185189 0.861427 P\n0.000000 -0.000000 0.500000 H\n0.579978 0.041547 0.688131 O\n0.783803 0.865018 0.133452 O\n0.845956 0.850859 0.510811 O\n0.655912 0.391088 0.860140 O\n0.750815 0.792725 0.782894 O\n0.249186 0.207276 0.217106 O\n0.420022 0.958453 0.311869 O\n0.154045 0.149142 0.489190 O\n0.216198 0.134982 0.866548 O\n0.664384 0.329921 0.469050 O\n0.335617 0.670079 0.530950 O\n0.265366 0.839599 0.994158 O\n0.344089 0.608912 0.139860 O\n0.734635 0.160401 0.005842 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Ba",
"Ga",
"P",
"H",
"O"
],
"chemical_system": "Ba-Ga-H-O-P",
"density": 4.0951782816238715,
"density_atomic": 0.07826056781525594,
"volume": 281.11219499370117,
"volume_molar": 7.6949873072937995,
"formula_full": "Ba2 Ga1 P4 H1 O14",
"formula_reduced": "Ba2GaP4HO14",
"formula_anonymous": "ABC2D4E14",
"energy_above_hull": 2.617420239318182,
"spacegroup": 2
}
]
}