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{
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{
"id": "jvasp-87117",
"created_at": "2022-09-04T14:35:45.774291Z",
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"structure_string": "Ba3 Er2 Cu2 Pt1 O10\n1.0\n5.837798 0.000000 0.000000\n-2.918899 6.030660 -1.706184\n0.000000 -0.025033 7.434704\nBa Er Cu Pt O\n3 2 2 1 10\ndirect\n0.153402 0.306804 0.542842 Ba\n0.846598 0.693196 0.457159 Ba\n0.000000 0.000000 0.000000 Ba\n0.689156 0.378311 0.874460 Er\n0.310844 0.621690 0.125540 Er\n0.411035 0.822069 0.802362 Cu\n0.588965 0.177931 0.197639 Cu\n0.500000 0.000000 0.500000 Pt\n0.299164 0.038793 0.720451 O\n0.667654 0.335307 0.553065 O\n0.700837 0.961207 0.279549 O\n0.086539 0.630515 0.874657 O\n0.456024 0.369485 0.125344 O\n0.913461 0.369485 0.125344 O\n0.543976 0.630515 0.874657 O\n0.332347 0.664694 0.446935 O\n0.739631 0.038793 0.720451 O\n0.260370 0.961207 0.279549 O\n",
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{
"id": "jvasp-52575",
"created_at": "2022-09-04T14:35:40.985622Z",
"updated_at": "2022-09-04T14:35:40.985645Z",
"structure_string": "Ca2 Cu1 B2 H12 O12\n1.0\n-5.666363 -0.029947 0.002197\n-0.048046 -5.675248 0.053410\n2.687787 0.930102 7.548789\nCa Cu B H O\n2 1 2 12 12\ndirect\n0.777064 0.502947 0.760496 Ca\n0.222936 0.497054 0.239504 Ca\n0.000000 0.000000 0.000000 Cu\n0.249112 0.280522 0.590742 B\n0.750888 0.719480 0.409259 B\n0.517240 0.011753 0.386642 H\n0.957762 0.959068 0.631484 H\n0.792620 0.775178 0.170836 H\n0.308638 0.707553 0.956998 H\n0.190138 0.639247 0.619436 H\n0.556472 0.941055 0.894184 H\n0.691361 0.292449 0.043003 H\n0.207380 0.224824 0.829165 H\n0.443528 0.058946 0.105817 H\n0.042238 0.040933 0.368516 H\n0.482759 -0.011752 0.613359 H\n0.809862 0.360754 0.380564 H\n0.901839 0.789076 0.596547 O\n0.678898 0.823318 0.946191 O\n0.149456 0.691154 0.978467 O\n0.324055 0.532897 0.604462 O\n0.675945 0.467105 0.395538 O\n0.098161 0.210925 0.403454 O\n0.321102 0.176684 0.053810 O\n0.096817 0.239809 0.704561 O\n0.489946 0.158538 0.649434 O\n0.903183 0.760192 0.295439 O\n0.850544 0.308847 0.021535 O\n0.510054 0.841464 0.350567 O\n",
"nsites": 29,
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],
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"density_atomic": 0.11931514133542111,
"volume": 243.0538125791983,
"volume_molar": 5.047256108988244,
"formula_full": "Ca2 Cu1 B2 H12 O12",
"formula_reduced": "Ca2CuB2(HO)12",
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"spacegroup": 2
},
{
"id": "jvasp-48198",
"created_at": "2022-09-04T14:35:43.716772Z",
"updated_at": "2022-09-04T14:35:43.716789Z",
"structure_string": "Li4 Mn1 Sb2 W1 O12\n1.0\n-5.071118 0.001100 0.000752\n0.001141 -5.403141 -0.039549\n0.007487 0.582313 7.391134\nLi Mn Sb W O\n4 1 2 1 12\ndirect\n0.996971 0.444290 0.300323 Li\n0.499500 0.910546 0.772043 Li\n0.002088 0.565273 0.707722 Li\n0.498904 0.896710 0.309095 Li\n0.501485 0.492204 0.499035 Mn\n0.003460 0.006377 0.506325 Sb\n0.499828 0.486273 -0.001085 Sb\n-0.000801 -0.001514 0.006860 W\n0.683154 0.166922 0.929207 O\n0.816777 0.328896 0.554535 O\n0.166905 0.314434 0.066728 O\n0.630226 0.516663 0.251711 O\n0.372765 0.516528 0.746518 O\n0.132689 -0.002006 0.760455 O\n0.199714 0.691787 0.435534 O\n0.311161 0.820648 0.062049 O\n0.866435 0.005479 0.245129 O\n0.315342 0.197995 0.427195 O\n0.817075 0.690250 0.931724 O\n0.686323 0.809849 0.560083 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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],
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"density_atomic": 0.09881420425102108,
"volume": 202.4000512030975,
"volume_molar": 6.094407990881302,
"formula_full": "Li4 Mn1 Sb2 W1 O12",
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"formula_anonymous": "ABC2D4E12",
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},
{
"id": "jvasp-85712",
"created_at": "2022-09-04T14:35:47.487165Z",
"updated_at": "2022-09-04T14:35:47.487188Z",
"structure_string": "Ca2 H4 C2 Cl2 O6\n1.0\n-3.426670 3.668058 3.949487\n3.479022 -3.668058 3.481189\n3.426670 3.668058 -3.949487\nCa H C Cl O\n2 4 2 2 6\ndirect\n0.863983 0.113907 0.249926 Ca\n0.136018 0.886093 0.750074 Ca\n0.816127 0.154236 0.786693 H\n0.632456 0.845764 0.661891 H\n0.183873 0.845764 0.213307 H\n0.367544 0.154236 0.338110 H\n0.394176 0.500000 0.894176 C\n0.605824 0.500000 0.105824 C\n0.237454 0.592152 0.354698 Cl\n0.762547 0.407848 0.645302 Cl\n0.428029 0.730279 0.935670 O\n0.205390 0.269721 0.697749 O\n0.571972 0.269721 0.064330 O\n0.794610 0.730279 0.302251 O\n0.807833 -0.000000 0.807833 O\n0.192168 -0.000000 0.192168 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.08496514734393705,
"volume": 188.31250813033196,
"volume_molar": 7.087777692684397,
"formula_full": "Ca2 H4 C2 Cl2 O6",
"formula_reduced": "CaH2CClO3",
"formula_anonymous": "ABCD2E3",
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"spacegroup": 12
},
{
"id": "jvasp-86173",
"created_at": "2022-09-04T14:35:46.745454Z",
"updated_at": "2022-09-04T14:35:46.745484Z",
"structure_string": "K1 Co1 Au3 C6 N6\n1.0\n6.718413 0.000000 -0.000000\n-3.359206 5.818316 0.000000\n0.000000 0.000000 7.596066\nK Co Au C N\n1 1 3 6 6\ndirect\n0.333333 0.666667 0.500000 K\n0.000000 0.000000 0.500000 Co\n0.503688 0.007377 0.000000 Au\n0.992622 0.496312 0.000000 Au\n0.503688 0.496312 0.000000 Au\n0.667498 0.659997 0.782630 C\n0.992498 0.332502 0.782630 C\n0.340003 0.332502 0.217370 C\n0.340003 0.007502 0.782630 C\n0.667498 0.007502 0.217370 C\n0.992498 0.659997 0.217370 C\n0.235635 0.003369 0.657997 N\n0.996631 0.764365 0.342003 N\n0.767733 0.003369 0.342003 N\n0.235635 0.232267 0.342003 N\n0.767733 0.764365 0.657997 N\n0.996631 0.232267 0.657997 N\n",
"nsites": 17,
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"elements": [
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],
"chemical_system": "Au-C-Co-K-N",
"density": 4.725756845972342,
"density_atomic": 0.05725272861046124,
"volume": 296.92907940974106,
"volume_molar": 10.518521834956932,
"formula_full": "K1 Co1 Au3 C6 N6",
"formula_reduced": "KCoAu3(CN)6",
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"spacegroup": 149
},
{
"id": "jvasp-89948",
"created_at": "2022-09-04T14:35:42.011569Z",
"updated_at": "2022-09-04T14:35:42.011598Z",
"structure_string": "Sr2 Ti2 Sb2 O1 F2\n1.0\n4.110878 -0.000000 -0.000000\n-0.000000 4.110878 -0.000000\n-2.055438 -2.055438 10.524532\nSr Ti Sb O F\n2 2 2 1 2\ndirect\n0.316921 0.316921 0.633844 Sr\n0.683079 0.683079 0.366156 Sr\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.903620 0.903620 0.807239 Sb\n0.096380 0.096380 0.192761 Sb\n0.500000 0.500000 0.000000 O\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n",
"nsites": 9,
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"elements": [
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"O",
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],
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"density": 5.307623586093512,
"density_atomic": 0.05060233296718624,
"volume": 177.8574123417624,
"volume_molar": 11.900915248127271,
"formula_full": "Sr2 Ti2 Sb2 O1 F2",
"formula_reduced": "Sr2Ti2Sb2OF2",
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"spacegroup": 139
},
{
"id": "jvasp-86062",
"created_at": "2022-09-04T14:35:42.984816Z",
"updated_at": "2022-09-04T14:35:42.984840Z",
"structure_string": "K1 Ni1 Au3 C6 N6\n1.0\n6.687148 0.000000 -0.000000\n-3.343574 5.791240 0.000000\n0.000000 0.000000 7.792918\nK Ni Au C N\n1 1 3 6 6\ndirect\n0.666667 0.333333 0.500000 K\n0.000000 0.000000 0.500000 Ni\n0.496594 0.503406 0.000000 Au\n0.006813 0.503406 0.000000 Au\n0.496595 0.993188 0.000000 Au\n0.338048 0.992730 0.784541 C\n0.007270 0.345317 0.784541 C\n0.007270 0.661952 0.215460 C\n0.338048 0.345317 0.215460 C\n0.654684 0.661952 0.784541 C\n0.654684 0.992730 0.215460 C\n0.242245 0.245936 0.339916 N\n0.754065 0.757756 0.660085 N\n0.242245 0.996308 0.660085 N\n0.754065 0.996308 0.339916 N\n0.003692 0.757756 0.339916 N\n0.003692 0.245936 0.660085 N\n",
"nsites": 17,
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"elements": [
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],
"chemical_system": "Au-C-K-N-Ni",
"density": 4.648236774143747,
"density_atomic": 0.05632955450255732,
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"formula_full": "K1 Ni1 Au3 C6 N6",
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},
{
"id": "jvasp-52881",
"created_at": "2022-09-04T14:35:44.016599Z",
"updated_at": "2022-09-04T14:35:44.016622Z",
"structure_string": "K3 Ca1 P2 H1 O8\n1.0\n4.939563 2.872917 -0.366286\n-4.939563 2.872917 0.366286\n0.001122 0.000000 7.407871\nK Ca P H O\n3 1 2 1 8\ndirect\n-0.000000 0.000000 0.500000 K\n0.667899 0.332102 0.186990 K\n0.332102 0.667899 0.813010 K\n0.000000 0.000000 0.000000 Ca\n0.662353 0.337648 0.746249 P\n0.337648 0.662353 0.253750 P\n0.500000 0.500001 0.500000 H\n0.817870 0.182131 0.776628 O\n0.182131 0.817871 0.223372 O\n0.621904 0.378097 0.536001 O\n0.378097 0.621904 0.463999 O\n0.821459 0.619388 0.828745 O\n0.380613 0.178542 0.828745 O\n0.178542 0.380613 0.171255 O\n0.619388 0.821460 0.171255 O\n",
"nsites": 15,
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"density_atomic": 0.07134299984402595,
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{
"id": "jvasp-98320",
"created_at": "2022-09-04T14:35:45.483574Z",
"updated_at": "2022-09-04T14:35:45.483590Z",
"structure_string": "Li4 H20 S4 N8 O16\n1.0\n9.974600 0.000000 0.000000\n0.000000 8.871640 0.000000\n0.000000 0.000000 5.096617\nLi H S N O\n4 20 4 8 16\ndirect\n0.671125 0.563760 0.752038 Li\n0.328875 0.436240 0.252038 Li\n0.828875 0.063760 0.252038 Li\n0.171125 0.936240 0.752038 Li\n0.969230 0.209254 0.590528 H\n0.030770 0.790746 0.090528 H\n0.530770 0.709254 0.090528 H\n0.469230 0.290746 0.590528 H\n0.951834 0.233340 0.920375 H\n0.048166 0.766660 0.420374 H\n0.548166 0.733340 0.420374 H\n0.451834 0.266660 0.920375 H\n0.842091 0.313209 0.704435 H\n0.157909 0.686791 0.204435 H\n0.342091 0.186791 0.704435 H\n0.010874 0.468924 0.551616 H\n0.989126 0.531076 0.051615 H\n0.489126 0.968924 0.051615 H\n0.510874 0.031076 0.551616 H\n0.378939 0.885346 0.249974 H\n0.621061 0.114654 0.749975 H\n0.121061 0.385346 0.749975 H\n0.878939 0.614654 0.249974 H\n0.657909 0.813209 0.204435 H\n0.157045 0.131837 0.252967 S\n0.842955 0.868163 0.752967 S\n0.342955 0.631837 0.752967 S\n0.657045 0.368163 0.252967 S\n0.523152 0.080204 0.735594 N\n0.476848 0.919796 0.235593 N\n0.976848 0.580204 0.235593 N\n0.023152 0.419796 0.735594 N\n0.441667 0.215887 0.737232 N\n0.558333 0.784113 0.237232 N\n0.058333 0.715887 0.237232 N\n0.941667 0.284113 0.737232 N\n0.302578 0.493437 0.609800 O\n0.697422 0.506563 0.109800 O\n0.225087 0.265646 0.143611 O\n0.774913 0.734354 0.643612 O\n0.274913 0.765646 0.643612 O\n0.725087 0.234354 0.143611 O\n0.007788 0.152871 0.229885 O\n0.189366 0.114624 0.538550 O\n0.492212 0.652871 0.729885 O\n0.507788 0.347129 0.229885 O\n0.802578 0.006563 0.609800 O\n0.810634 0.885376 0.038549 O\n0.310634 0.614624 0.038549 O\n0.689367 0.385376 0.538550 O\n0.992212 0.847129 0.729885 O\n0.197422 0.993437 0.109800 O\n",
"nsites": 52,
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"elements": [
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],
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"density": 2.0037688658352475,
"density_atomic": 0.11529804569827252,
"volume": 451.0050424972563,
"volume_molar": 5.223107402669729,
"formula_full": "Li4 H20 S4 N8 O16",
"formula_reduced": "LiH5S(NO2)2",
"formula_anonymous": "ABC2D4E5",
"energy_above_hull": 3.271314653846154,
"spacegroup": 33
},
{
"id": "jvasp-87239",
"created_at": "2022-09-04T14:35:43.996132Z",
"updated_at": "2022-09-04T14:35:43.996150Z",
"structure_string": "Na16 Ca8 P8 O32 F8\n1.0\n7.111886 0.000000 0.000000\n0.000000 9.770519 -4.256343\n0.000000 0.006739 13.351551\nNa Ca P O F\n16 8 8 32 8\ndirect\n0.745957 0.177437 0.090764 Na\n0.254043 0.822563 0.909237 Na\n0.976777 0.453994 0.164569 Na\n0.023223 0.546006 0.835431 Na\n0.226209 0.910887 0.588221 Na\n0.980451 0.761676 0.330197 Na\n0.480451 0.738325 0.669804 Na\n0.523224 0.953994 0.164569 Na\n0.273791 0.410887 0.588221 Na\n0.245957 0.322563 0.909237 Na\n0.754044 0.677437 0.090764 Na\n0.519550 0.261675 0.330197 Na\n0.773792 0.089113 0.411779 Na\n0.019549 0.238325 0.669803 Na\n0.726209 0.589113 0.411779 Na\n0.476777 0.046006 0.835431 Na\n0.493025 0.550060 0.827343 Ca\n0.012426 0.697567 0.668799 Ca\n0.006976 0.050060 0.827343 Ca\n0.487575 0.197567 0.668799 Ca\n0.993025 0.949941 0.172657 Ca\n0.506976 0.449941 0.172657 Ca\n0.987575 0.302433 0.331201 Ca\n0.512426 0.802433 0.331202 Ca\n0.258337 0.059188 0.413681 P\n0.744759 0.355157 0.915888 P\n0.758337 0.440812 0.586319 P\n0.755242 0.855157 0.915889 P\n0.255242 0.644844 0.084112 P\n0.241664 0.559188 0.413681 P\n0.741664 0.940812 0.586320 P\n0.244758 0.144844 0.084112 P\n0.248757 0.997896 0.083966 O\n0.923915 0.276328 0.858112 O\n0.722575 0.585165 0.585559 O\n0.900879 0.903698 0.650276 O\n0.235147 0.132633 0.964492 O\n0.099121 0.096302 0.349724 O\n0.433081 0.720639 0.147452 O\n0.251243 0.497896 0.083966 O\n0.264853 0.632633 0.964493 O\n0.277426 0.414835 0.414441 O\n0.735148 0.367367 0.035508 O\n0.748757 0.502104 0.916034 O\n0.751244 0.002104 0.916034 O\n0.423915 0.223672 0.141888 O\n0.266407 0.169200 0.532056 O\n0.599121 0.403698 0.650276 O\n0.076085 0.723672 0.141888 O\n0.764853 0.867367 0.035508 O\n0.733594 0.830800 0.467944 O\n0.549454 0.950995 0.644843 O\n0.450546 0.049005 0.355157 O\n0.777426 0.085165 0.585559 O\n0.049454 0.549005 0.355157 O\n0.233594 0.669200 0.532056 O\n0.576086 0.776328 0.858112 O\n0.950547 0.450995 0.644843 O\n0.400879 0.596302 0.349724 O\n0.066919 0.220639 0.147452 O\n0.766407 0.330800 0.467944 O\n0.222574 0.914835 0.414441 O\n0.566919 0.279361 0.852549 O\n0.933081 0.779361 0.852549 O\n0.730076 0.380095 0.264592 F\n0.771614 0.119792 0.240675 F\n0.230077 0.119905 0.735408 F\n0.269924 0.619905 0.735408 F\n0.271614 0.380208 0.759325 F\n0.769925 0.880095 0.264593 F\n0.728387 0.619792 0.240675 F\n0.228386 0.880208 0.759325 F\n",
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"elements": [
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],
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"formula_full": "Na16 Ca8 P8 O32 F8",
"formula_reduced": "Na2CaPO4F",
"formula_anonymous": "ABCD2E4",
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"spacegroup": 14
},
{
"id": "jvasp-97882",
"created_at": "2022-09-04T14:35:44.693902Z",
"updated_at": "2022-09-04T14:35:44.693921Z",
"structure_string": "Zn2 Bi12 P4 O28 F4\n1.0\n5.484948 -0.000020 0.974860\n2.476350 8.241645 1.984086\n-0.032781 0.020481 16.098799\nZn Bi P O F\n2 12 4 28 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.239253 0.761568 0.831013 Bi\n0.831800 0.738435 0.668976 Bi\n0.495569 0.542237 0.329100 Bi\n0.760747 0.238433 0.168987 Bi\n0.168200 0.261566 0.331024 Bi\n0.947612 0.376694 0.830894 Bi\n0.633137 0.042244 0.829096 Bi\n0.366863 0.957756 0.170904 Bi\n0.504432 0.457764 0.670900 Bi\n0.155201 0.123311 0.669097 Bi\n0.052389 0.623307 0.169106 Bi\n0.844800 0.876690 0.330903 Bi\n0.340269 0.779994 0.498155 P\n0.659731 0.220006 0.501845 P\n0.618413 0.720010 0.001859 P\n0.381588 0.279990 0.998141 P\n0.712841 0.749999 0.250001 O\n0.328782 0.759950 0.595770 O\n0.287159 0.250002 0.749999 O\n0.212523 0.750000 0.250009 O\n0.385485 0.423213 0.237689 O\n0.101205 0.494921 0.383968 O\n0.046387 0.076771 0.262321 O\n0.664028 0.250312 0.968645 O\n0.883127 0.249644 0.531286 O\n0.898796 0.505079 0.616032 O\n0.749113 0.802432 0.046498 O\n0.953613 0.923229 0.737679 O\n0.116873 0.750357 0.468715 O\n0.543711 0.083655 0.258568 O\n0.787477 0.250000 0.749991 O\n0.456289 0.916345 0.741432 O\n0.335972 0.749689 0.031355 O\n0.885947 0.416339 0.241440 O\n0.597941 0.697517 0.453489 O\n0.684319 0.740084 0.904237 O\n0.671218 0.240050 0.404231 O\n0.114053 0.583661 0.758560 O\n0.980054 0.005103 0.116033 O\n0.250888 0.197568 0.953502 O\n0.315681 0.259917 0.095763 O\n0.614516 0.576788 0.762311 O\n0.019946 0.994897 0.883967 O\n0.402059 0.302483 0.546512 O\n0.692526 0.027377 0.535994 F\n0.744050 0.527361 0.035977 F\n0.255950 0.472639 0.964024 F\n0.307474 0.972624 0.464006 F\n",
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"elements": [
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],
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"density_atomic": 0.06869671423047509,
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"volume_molar": 8.76627190610009,
"formula_full": "Zn2 Bi12 P4 O28 F4",
"formula_reduced": "ZnBi6P2(O7F)2",
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{
"id": "jvasp-96682",
"created_at": "2022-09-04T14:35:44.577903Z",
"updated_at": "2022-09-04T14:35:44.577925Z",
"structure_string": "Ca2 Mg2 As2 O8 F2\n1.0\n5.474204 -0.007128 -1.337167\n-1.966747 5.108705 -1.337167\n-0.012221 -0.017776 7.113759\nCa Mg As O F\n2 2 2 8 2\ndirect\n0.835911 0.671225 0.750974 Ca\n0.171225 0.335912 0.250974 Ca\n0.503551 0.003569 0.000969 Mg\n0.503569 0.003551 0.500969 Mg\n0.824702 0.682427 0.250975 As\n0.182426 0.324703 0.750976 As\n0.243849 0.622178 0.927104 O\n0.603304 0.674702 0.382149 O\n0.832423 0.903837 0.119811 O\n0.763250 0.384948 0.074840 O\n0.174702 0.103304 0.882150 O\n0.403836 0.332423 0.619811 O\n0.122178 0.743849 0.427105 O\n0.884947 0.263250 0.574840 O\n0.421499 0.085621 0.250972 F\n0.585620 0.921499 0.750972 F\n",
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"elements": [
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"F"
],
"chemical_system": "As-Ca-F-Mg-O",
"density": 3.717712505468483,
"density_atomic": 0.08057049850013359,
"volume": 198.58385262409007,
"volume_molar": 7.474374457283536,
"formula_full": "Ca2 Mg2 As2 O8 F2",
"formula_reduced": "CaMgAsO4F",
"formula_anonymous": "ABCDE4",
"energy_above_hull": 1.1980081878125,
"spacegroup": 15
}
]
}