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{
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"structure_string": "Na6 Cu2 C2 S2 O14\n1.0\n0.000000 5.140472 -0.080951\n6.970256 0.000000 0.000000\n0.000000 0.123372 -8.953337\nNa Cu C S O\n6 2 2 2 14\ndirect\n0.268378 0.750000 0.077762 Na\n0.769933 0.009682 0.259345 Na\n0.769933 0.490319 0.259345 Na\n0.230066 0.509682 0.740655 Na\n0.230066 0.990319 0.740655 Na\n0.731621 0.250000 0.922238 Na\n0.307594 0.250000 0.366610 Cu\n0.692406 0.750000 0.633390 Cu\n0.766724 0.750000 0.939123 C\n0.233275 0.250000 0.060877 C\n0.280548 0.750000 0.403544 S\n0.719451 0.250000 0.596456 S\n0.567804 0.750000 0.850823 O\n0.789985 0.078369 0.684991 O\n0.789985 0.421631 0.684991 O\n0.426678 0.250000 0.578404 O\n0.151574 0.750000 0.553098 O\n0.848425 0.250000 0.446902 O\n0.723399 0.750000 0.083326 O\n0.210014 0.578370 0.315009 O\n0.210014 0.921631 0.315009 O\n0.432195 0.250000 0.149177 O\n-0.000645 0.250000 0.116007 O\n0.000644 0.750000 0.883993 O\n0.573321 0.750000 0.421596 O\n0.276600 0.250000 0.916674 O\n",
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{
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"created_at": "2022-09-04T14:37:56.507429Z",
"updated_at": "2022-09-04T14:37:56.507457Z",
"structure_string": "Na1 Cr1 H8 N2 F6\n1.0\n0.000000 -4.259528 4.259528\n-4.259528 4.259528 -0.000000\n-0.000000 -4.259528 -4.259528\nNa Cr H N F\n1 1 8 2 6\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.180090 0.639820 0.819911 H\n0.459730 0.639820 0.819911 H\n0.180090 0.360181 0.540271 H\n0.180090 0.360181 0.819911 H\n0.819911 0.639820 0.180090 H\n0.819911 0.360181 0.180090 H\n0.540271 0.360181 0.180090 H\n0.819911 0.639820 0.459730 H\n0.750000 0.500000 0.250000 N\n0.250000 0.500000 0.750000 N\n0.773854 0.000000 0.773854 F\n0.226146 0.000000 0.226146 F\n0.226146 0.452292 0.226146 F\n0.773854 0.000000 0.226148 F\n0.226148 0.000000 0.773854 F\n0.773854 0.547706 0.773854 F\n",
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{
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"structure_string": "Na4 Cr2 C2 S2 O14\n1.0\n0.000000 5.076371 0.036773\n7.240806 0.000000 0.000000\n0.000000 -0.171189 -8.657943\nNa Cr C S O\n4 2 2 2 14\ndirect\n0.758795 -0.002054 0.218458 Na\n0.758795 0.502054 0.218458 Na\n0.241205 0.497947 0.781542 Na\n0.241205 0.002054 0.781542 Na\n0.215417 0.250000 0.365641 Cr\n0.784582 0.750000 0.634359 Cr\n0.278559 0.250000 0.085455 C\n0.721441 0.750000 0.914545 C\n0.280387 0.750000 0.396838 S\n0.719612 0.250000 0.603162 S\n0.525681 0.750000 0.810652 O\n0.798591 0.082226 0.687580 O\n0.798591 0.417774 0.687580 O\n0.162179 0.750000 0.554296 O\n0.422863 0.250000 0.577152 O\n0.577136 0.750000 0.422848 O\n0.046374 0.250000 0.149335 O\n0.201409 0.582226 0.312421 O\n0.201409 0.917775 0.312421 O\n0.474319 0.250000 0.189348 O\n0.953625 0.750000 0.850665 O\n0.687818 0.750000 0.057533 O\n0.837820 0.250000 0.445704 O\n0.312181 0.250000 0.942467 O\n",
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{
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"structure_string": "Na2 Cr2 C2 S2 O14\n1.0\n6.279620 -0.000000 0.000000\n0.000000 4.803628 -0.058555\n-0.000000 -0.455336 9.038945\nNa Cr C S O\n2 2 2 2 14\ndirect\n0.608119 0.973030 0.888606 Na\n0.108119 0.026969 0.111394 Na\n0.242195 0.259909 0.664656 Cr\n0.742195 0.740090 0.335344 Cr\n0.234763 0.443043 0.917469 C\n0.734763 0.556956 0.082531 C\n0.743777 0.292797 0.578649 S\n0.243777 0.707203 0.421351 S\n0.748077 0.408386 0.199633 O\n0.427856 0.762872 0.325130 O\n0.056652 0.772037 0.328314 O\n0.745716 0.121213 0.438936 O\n0.238597 0.408291 0.458180 O\n0.738597 0.591709 0.541820 O\n0.248077 0.591614 0.800367 O\n0.556652 0.227962 0.671686 O\n0.927856 0.237128 0.674870 O\n0.745299 0.830508 0.122771 O\n0.245299 0.169492 0.877229 O\n0.711099 0.464635 0.952088 O\n0.245716 0.878787 0.561064 O\n0.211099 0.535364 0.047912 O\n",
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{
"id": "jvasp-44418",
"created_at": "2022-09-04T14:36:12.537845Z",
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"structure_string": "Na6 Cr2 B2 As2 O14\n1.0\n0.000000 5.292365 0.003841\n6.651097 0.000000 0.000000\n0.000000 -0.283148 -9.045622\nNa Cr B As O\n6 2 2 2 14\ndirect\n0.236397 0.750000 0.072923 Na\n0.752992 0.998641 0.246329 Na\n0.752992 0.501360 0.246329 Na\n0.247008 0.498640 0.753671 Na\n0.247008 0.001360 0.753671 Na\n0.763603 0.250000 0.927077 Na\n0.219289 0.250000 0.327139 Cr\n0.780711 0.750000 0.672861 Cr\n0.720765 0.750000 0.936032 B\n0.279235 0.250000 0.063968 B\n0.286117 0.750000 0.423829 As\n0.713883 0.250000 0.576171 As\n0.526027 0.750000 0.826484 O\n0.791129 0.051665 0.691749 O\n0.791129 0.448335 0.691749 O\n0.391785 0.250000 0.533758 O\n0.127289 0.750000 0.584780 O\n0.872711 0.250000 0.415220 O\n0.685495 0.750000 0.082185 O\n0.208872 0.551665 0.308251 O\n0.208872 0.948336 0.308251 O\n0.473973 0.250000 0.173516 O\n0.042518 0.250000 0.130511 O\n0.957483 0.750000 0.869489 O\n0.608216 0.750000 0.466242 O\n0.314505 0.250000 0.917815 O\n",
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{
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"created_at": "2022-09-04T14:38:13.287403Z",
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"structure_string": "Na2 Cr2 As2 C2 O14\n1.0\n0.000000 5.286901 -0.240196\n6.404150 0.000000 0.000000\n0.000000 -0.011710 -8.766140\nNa Cr As C O\n2 2 2 2 14\ndirect\n0.840932 0.525623 0.176037 Na\n0.159067 0.025623 0.823964 Na\n0.231978 0.238258 0.328207 Cr\n0.768021 0.738258 0.671794 Cr\n0.294134 0.744296 0.433239 As\n0.705866 0.244296 0.566762 As\n0.372276 0.253605 0.065098 C\n0.627724 0.753605 0.934903 C\n0.482040 0.764710 0.814209 O\n0.774869 0.452659 0.683181 O\n0.787243 0.040266 0.679772 O\n0.112591 0.755367 0.599606 O\n0.390314 0.236160 0.525579 O\n0.609686 0.736160 0.474421 O\n0.517960 0.264710 0.185791 O\n0.212757 0.540266 0.320229 O\n0.225130 0.952659 0.316820 O\n0.869320 0.744911 0.887284 O\n0.130680 0.244911 0.112717 O\n0.548803 0.746293 0.069035 O\n0.887409 0.255367 0.400394 O\n0.451197 0.246293 0.930966 O\n",
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"structure_string": "Na6 Co2 Si2 C2 O14\n1.0\n0.000000 5.131422 -0.059917\n6.295769 0.000000 0.000000\n0.000000 -0.092561 -9.197250\nNa Co Si C O\n6 2 2 2 14\ndirect\n0.231465 0.750000 0.099265 Na\n0.747923 -0.001217 0.258680 Na\n0.747923 0.501217 0.258680 Na\n0.252077 0.498783 0.741321 Na\n0.252077 0.001217 0.741321 Na\n0.768535 0.250000 0.900735 Na\n0.211505 0.250000 0.352787 Co\n0.788495 0.750000 0.647213 Co\n0.679707 0.250000 0.569898 Si\n0.320293 0.750000 0.430102 Si\n0.277475 0.250000 0.058768 C\n0.722525 0.750000 0.941232 C\n0.487938 0.750000 0.894165 O\n0.741523 0.045409 0.679432 O\n0.741523 0.454591 0.679432 O\n0.359864 0.250000 0.541295 O\n0.157554 0.750000 0.580830 O\n0.842446 0.250000 0.419170 O\n0.775977 0.750000 0.078615 O\n0.258477 0.545409 0.320568 O\n0.258477 0.954591 0.320568 O\n0.512062 0.250000 0.105835 O\n0.080755 0.250000 0.150722 O\n0.919245 0.750000 0.849278 O\n0.640136 0.750000 0.458706 O\n0.224023 0.250000 0.921386 O\n",
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"structure_string": "Na6 Co2 B2 As2 O14\n1.0\n9.039455 0.008717 0.315154\n-0.004534 6.441847 -0.013936\n0.041840 0.011684 5.233123\nNa Co B As O\n6 2 2 2 14\ndirect\n0.075392 0.250297 0.768275 Na\n0.250357 0.005042 0.247895 Na\n0.250560 0.494973 0.247916 Na\n0.749447 0.505032 0.752087 Na\n0.749650 -0.005034 0.752103 Na\n0.924611 0.749702 0.231725 Na\n0.326775 0.750020 0.784109 Co\n0.673223 0.249975 0.215895 Co\n0.930940 0.250056 0.279426 B\n0.069061 0.749952 0.720571 B\n0.427860 0.249953 0.715442 As\n0.572141 0.750042 0.284559 As\n0.818547 0.250041 0.471326 O\n0.694573 0.950881 0.206126 O\n0.694474 0.549084 0.205925 O\n0.528755 0.749981 0.612576 O\n0.587353 0.249856 0.876879 O\n0.412649 0.750140 0.123117 O\n0.076605 0.250183 0.315963 O\n0.305525 0.450916 0.794058 O\n0.305429 0.049113 0.793874 O\n0.181453 0.749966 0.528671 O\n0.134316 0.750012 0.958882 O\n0.865679 0.249986 0.041119 O\n0.471245 0.250004 0.387425 O\n0.923396 0.749830 0.684027 O\n",
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{
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"structure_string": "Na6 Cd2 P2 C2 O14\n1.0\n0.000000 5.181994 0.009687\n6.867283 0.000000 0.000000\n0.000000 -0.042858 -9.176255\nNa Cd P C O\n6 2 2 2 14\ndirect\n0.760236 0.250000 0.083227 Na\n0.241568 -0.002531 0.252228 Na\n0.241568 0.502531 0.252228 Na\n0.758431 0.497469 0.747772 Na\n0.758431 0.002531 0.747772 Na\n0.239763 0.750000 0.916773 Na\n0.767814 0.750000 0.370858 Cd\n0.232185 0.250000 0.629141 Cd\n0.297632 0.750000 0.594677 P\n0.702367 0.250000 0.405322 P\n0.736668 0.750000 0.059653 C\n0.263331 0.250000 0.940346 C\n0.468047 0.250000 0.858207 O\n0.202429 0.929155 0.682723 O\n0.202429 0.570844 0.682723 O\n0.599153 0.750000 0.592549 O\n0.798284 0.250000 0.565832 O\n0.201715 0.750000 0.434167 O\n0.289200 0.250000 0.080944 O\n0.797570 0.429156 0.317276 O\n0.797570 0.070844 0.317276 O\n0.531952 0.750000 0.141792 O\n0.965071 0.750000 0.118779 O\n0.034928 0.250000 0.881220 O\n0.400846 0.250000 0.407450 O\n0.710799 0.750000 0.919055 O\n",
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{
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"created_at": "2022-09-04T14:36:09.417841Z",
"updated_at": "2022-09-04T14:36:09.417871Z",
"structure_string": "Na4 Cd4 H12 C12 O24\n1.0\n6.389318 -0.000000 0.000000\n0.000000 7.191735 0.000000\n0.000000 0.000000 14.499252\nNa Cd H C O\n4 4 12 12 24\ndirect\n0.750000 0.500000 0.279898 Na\n0.250000 0.500000 0.220102 Na\n0.750000 0.500000 0.779898 Na\n0.250000 0.500000 0.720102 Na\n0.750000 0.000000 0.427894 Cd\n0.250000 0.000000 0.572105 Cd\n0.750000 0.000000 0.927894 Cd\n0.250000 0.000000 0.072106 Cd\n0.693908 0.328096 0.073436 H\n0.193907 0.328096 0.926564 H\n0.306093 0.671904 0.926564 H\n0.806093 0.671904 0.073436 H\n0.500000 0.055852 0.750000 H\n0.693908 0.671904 0.573436 H\n0.193907 0.671904 0.426564 H\n0.500000 0.944149 0.250000 H\n0.306093 0.328096 0.426564 H\n0.000000 0.055852 0.250000 H\n0.000000 0.944149 0.750000 H\n0.806093 0.328096 0.573436 H\n0.859386 0.706650 0.589205 C\n0.140614 0.706650 0.910795 C\n0.140614 0.293350 0.410795 C\n0.359386 0.706650 0.410795 C\n0.000000 0.901145 0.250000 C\n0.359386 0.293350 0.910795 C\n0.500000 0.098856 0.250000 C\n0.640614 0.293350 0.589205 C\n0.500000 0.901145 0.750000 C\n0.859386 0.293350 0.089205 C\n0.000000 0.098856 0.750000 C\n0.640614 0.706650 0.089205 C\n0.103645 0.817696 0.187779 O\n0.546412 0.380608 0.650628 O\n0.103645 0.182305 0.687778 O\n0.396355 0.182305 0.187779 O\n0.061628 0.839894 0.959020 O\n0.953588 0.380608 0.150628 O\n0.546412 0.619393 0.150628 O\n0.896355 0.817696 0.312221 O\n0.938372 0.160107 0.040980 O\n0.561628 0.160107 0.540980 O\n0.953588 0.619393 0.650628 O\n0.896355 0.182305 0.812221 O\n0.561628 0.839894 0.040980 O\n0.603645 0.817696 0.812221 O\n0.438372 0.839894 0.459020 O\n0.938372 0.839894 0.540980 O\n0.046412 0.619393 0.849371 O\n0.061628 0.160107 0.459020 O\n0.603645 0.182305 0.312221 O\n0.438372 0.160107 0.959020 O\n0.453588 0.380608 0.849371 O\n0.046412 0.380608 0.349371 O\n0.396355 0.817696 0.687778 O\n0.453588 0.619393 0.349371 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
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"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-Na-O",
"density": 2.6962940750050692,
"density_atomic": 0.08405319938634272,
"volume": 666.2447165467338,
"volume_molar": 7.164677613662021,
"formula_full": "Na4 Cd4 H12 C12 O24",
"formula_reduced": "NaCdH3(CO2)3",
"formula_anonymous": "ABC3D3E6",
"energy_above_hull": 3.2447935535714283,
"spacegroup": 54
},
{
"id": "jvasp-59277",
"created_at": "2022-09-04T14:38:08.730139Z",
"updated_at": "2022-09-04T14:38:08.730167Z",
"structure_string": "Na2 Ca2 Ta2 Ti2 O12\n1.0\n0.000000 5.431481 -0.001247\n5.535907 0.000000 0.000000\n0.000000 -5.420338 -7.741592\nNa Ca Ta Ti O\n2 2 2 2 12\ndirect\n0.752750 0.275682 0.749849 Na\n0.752750 0.724319 0.249849 Na\n0.237537 0.799179 0.749294 Ca\n0.237537 0.200822 0.249294 Ca\n0.493222 0.258384 -0.001045 Ta\n0.493222 0.741616 0.498954 Ta\n0.993328 0.254090 0.501452 Ti\n0.993328 0.745911 0.001453 Ti\n0.842871 0.457843 0.043027 O\n0.176949 0.962894 0.462803 O\n0.755665 0.964015 0.037831 O\n0.322764 0.231073 0.748340 O\n0.670698 0.268777 0.251601 O\n0.755664 0.035986 0.537831 O\n0.842870 0.542158 0.543027 O\n0.176949 0.037106 0.962803 O\n0.254218 0.451625 0.456848 O\n0.322764 0.768928 0.248340 O\n0.254218 0.548375 0.956848 O\n0.670697 0.731223 0.751601 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Ta",
"Ti",
"O"
],
"chemical_system": "Ca-Na-O-Ta-Ti",
"density": 5.533096949839707,
"density_atomic": 0.08590587386462006,
"volume": 232.81295096908278,
"volume_molar": 7.010161807433975,
"formula_full": "Na2 Ca2 Ta2 Ti2 O12",
"formula_reduced": "NaCaTaTiO6",
"formula_anonymous": "ABCDE6",
"energy_above_hull": 2.545641795333333,
"spacegroup": 7
}
]
}