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{
"id": "jvasp-87239",
"created_at": "2022-09-04T14:35:43.996132Z",
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{
"id": "jvasp-86518",
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"updated_at": "2022-09-04T14:36:00.005493Z",
"structure_string": "K2 C2 Br2 N4 O8\n1.0\n5.995790 0.083509 -1.465510\n-1.492728 6.129076 -3.152932\n0.007715 0.003278 7.374639\nK C Br N O\n2 2 2 4 8\ndirect\n0.328022 0.278892 0.127350 K\n0.671977 0.721109 0.872650 K\n0.952559 0.243085 0.537849 C\n0.047441 0.756917 0.462152 C\n0.796815 0.203473 0.711292 Br\n0.203184 0.796528 0.288709 Br\n0.822474 0.638335 0.369422 N\n0.177525 0.361666 0.630578 N\n0.834137 0.158926 0.323753 N\n0.165862 0.841075 0.676248 N\n0.272900 0.421441 0.825464 O\n0.714947 0.587805 0.473432 O\n0.727099 0.578560 0.174537 O\n0.371862 0.945516 0.741801 O\n0.628137 0.054485 0.258199 O\n0.285052 0.412196 0.526569 O\n0.924616 0.179103 0.194245 O\n0.075383 0.820898 0.805756 O\n",
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{
"id": "jvasp-34547",
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"updated_at": "2022-09-04T14:37:13.612095Z",
"structure_string": "Sr4 Li2 Si2 O8 F2\n1.0\n0.000000 6.576125 0.015723\n5.429618 0.000000 0.000000\n0.000000 -2.657561 -6.452864\nSr Li Si O F\n4 2 2 8 2\ndirect\n0.839351 0.250000 0.627315 Sr\n0.635469 0.750000 0.900093 Sr\n0.160650 0.750000 0.372685 Sr\n0.364532 0.250000 0.099906 Sr\n0.851862 0.250000 0.119606 Li\n0.148139 0.750000 0.880394 Li\n0.655186 0.750000 0.335166 Si\n0.344815 0.250000 0.664834 Si\n0.221497 0.494063 0.710678 O\n0.778504 0.994063 0.289322 O\n0.221497 0.005937 0.710678 O\n0.596820 0.250000 0.845592 O\n0.778504 0.505937 0.289322 O\n0.403181 0.750000 0.154407 O\n0.341776 0.250000 0.430232 O\n0.658225 0.750000 0.569767 O\n0.000000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n",
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{
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"structure_string": "H10 C2 S2 N4 Cl2 O8\n1.0\n5.853438 -0.204687 -0.021376\n-2.051928 8.050624 -1.452534\n0.013431 0.269186 6.653128\nH C S N Cl O\n10 2 2 4 2 8\ndirect\n0.834749 0.119564 0.722762 H\n0.165250 0.880436 0.277238 H\n0.430873 0.116309 0.534169 H\n0.569126 0.883691 0.465831 H\n0.625819 0.998316 0.849632 H\n0.374180 0.001684 0.150368 H\n0.424898 0.304744 0.113261 H\n0.575102 0.695256 0.886739 H\n0.260593 0.363875 0.448759 H\n0.739406 0.636124 0.551241 H\n0.420410 0.234579 0.821799 C\n0.579589 0.765421 0.178201 C\n0.773571 0.660812 0.235142 S\n0.226429 0.339188 0.764858 S\n0.504705 0.141563 0.680511 N\n0.495294 0.858437 0.319489 N\n0.660627 0.045960 0.715546 N\n0.339373 0.954040 0.284454 N\n0.951085 0.287301 0.218963 Cl\n0.048914 0.712698 0.781038 Cl\n0.821577 0.320110 0.398575 O\n0.932450 0.110914 0.166713 O\n0.067550 0.889086 0.833287 O\n0.498819 0.236585 0.011328 O\n0.501180 0.763415 0.988672 O\n0.254891 0.377907 0.298389 O\n0.745108 0.622093 0.701612 O\n0.178422 0.679890 0.601425 O\n",
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{
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"structure_string": "Li4 Al4 Si4 H8 O20\n1.0\n10.547526 0.000000 0.000000\n0.000000 8.136637 0.000000\n0.000000 0.000000 4.980353\nLi Al Si H O\n4 4 4 8 20\ndirect\n0.811682 0.319878 0.751440 Li\n0.188318 0.680122 0.251440 Li\n0.688319 0.819878 0.251440 Li\n0.311682 0.180122 0.751440 Li\n0.655936 0.417430 0.245452 Al\n0.344065 0.582570 0.745452 Al\n0.844065 0.917431 0.745452 Al\n0.155935 0.082570 0.245452 Al\n0.858019 0.128774 0.244335 Si\n0.141981 0.871227 0.744335 Si\n0.641981 0.628774 0.744335 Si\n0.358019 0.371226 0.244335 Si\n0.482310 0.958693 0.113332 H\n0.982310 0.541308 0.113332 H\n0.017690 0.458693 0.613332 H\n0.517690 0.041308 0.613332 H\n0.469651 0.829197 0.360903 H\n0.969651 0.670804 0.360903 H\n0.030349 0.329196 0.860902 H\n0.530349 0.170804 0.860902 H\n0.019616 0.579720 0.284751 O\n0.980384 0.420281 0.784751 O\n0.170540 0.893330 0.067190 O\n0.829460 0.106671 0.567189 O\n0.329460 0.393330 0.567189 O\n0.670541 0.606671 0.067190 O\n0.184009 0.042761 0.590099 O\n0.815991 0.957240 0.090099 O\n0.315991 0.542761 0.090099 O\n0.272818 0.218817 0.127007 O\n0.727182 0.781184 0.627006 O\n0.227182 0.718817 0.627006 O\n0.772818 0.281184 0.127007 O\n0.006646 0.167826 0.179189 O\n0.993354 0.832174 0.679189 O\n0.493354 0.667826 0.679189 O\n0.506647 0.332174 0.179189 O\n0.519617 0.920281 0.284751 O\n0.684009 0.457239 0.590099 O\n0.480384 0.079719 0.784751 O\n",
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{
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"structure_string": "Li2 Fe2 P2 H4 O10\n1.0\n4.793963 -0.168261 0.006898\n-0.186947 5.247021 -1.983614\n0.040376 -0.914026 8.851985\nLi Fe P H O\n2 2 2 4 10\ndirect\n0.062821 0.078700 0.370604 Li\n0.581344 0.399713 0.604591 Li\n0.512567 0.511174 0.013062 Fe\n0.011816 -0.013883 0.975367 Fe\n0.589787 0.160288 0.211930 P\n0.082978 0.348118 0.773187 P\n0.007736 0.557365 0.213485 H\n0.493499 0.805475 0.807998 H\n0.657889 -0.021717 0.732486 H\n0.253516 0.630890 0.340164 H\n0.210839 0.643658 0.880936 O\n0.270083 0.153314 0.202042 O\n0.760490 0.332397 0.778318 O\n0.710341 0.263303 0.388734 O\n0.197163 0.241328 0.596882 O\n0.668447 0.817437 0.750979 O\n0.172506 0.688572 0.262572 O\n0.723441 0.326129 0.121556 O\n0.202034 0.202585 0.872867 O\n0.701899 0.875147 0.102237 O\n",
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{
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"structure_string": "Li4 Al4 Si4 H8 O20\n1.0\n4.950955 0.000000 0.000000\n0.000000 8.199109 0.000000\n0.000000 0.000000 11.364242\nLi Al Si H O\n4 4 4 8 20\ndirect\n-0.083921 0.019121 0.593901 Li\n-0.083921 0.480880 0.093901 Li\n0.416079 -0.019121 0.406099 Li\n0.416079 0.519121 0.906099 Li\n0.450138 0.658605 0.288726 Al\n-0.049862 0.158604 0.211274 Al\n0.450138 0.841396 0.788726 Al\n-0.049862 0.341396 0.711274 Al\n0.858754 0.693681 0.721751 Si\n0.358755 0.306319 0.278249 Si\n0.358755 0.193681 0.778249 Si\n0.858754 0.806319 0.221751 Si\n-0.018340 0.692981 0.953564 H\n0.481659 0.307019 0.046436 H\n0.702678 0.226993 0.445954 H\n0.202678 0.726993 0.054046 H\n-0.018340 0.807019 0.453564 H\n0.481659 0.192981 0.546435 H\n0.202678 0.773007 0.554046 H\n0.702678 0.273007 -0.054046 H\n0.141510 0.852729 0.495159 O\n0.182771 0.188518 0.650522 O\n0.674789 0.266204 0.262845 O\n0.682770 0.811482 0.349478 O\n0.641509 0.147271 0.504841 O\n-0.157289 -0.023274 0.149217 O\n0.174789 0.766204 0.237155 O\n0.342710 0.023274 0.850783 O\n0.188809 0.350915 0.833254 O\n0.188809 0.149085 0.333254 O\n0.174789 0.733796 0.737155 O\n0.674789 0.233796 0.762845 O\n0.141510 0.647271 0.995159 O\n0.688808 0.850915 0.666745 O\n0.682770 0.688518 0.849478 O\n0.182771 0.311482 0.150522 O\n0.688808 0.649085 0.166745 O\n0.641509 0.352729 0.004841 O\n0.342710 0.476726 0.350783 O\n-0.157289 0.523275 0.649217 O\n",
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{
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"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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"structure_string": "Li2 Mn2 P2 H4 O10\n1.0\n4.777418 0.000000 0.000000\n0.000000 5.616467 0.000000\n0.000000 0.000000 8.215352\nLi Mn P H O\n2 2 2 4 10\ndirect\n0.497629 0.000000 0.568878 Li\n-0.002371 0.500000 0.431122 Li\n0.626747 0.000000 0.979785 Mn\n0.126746 0.500000 0.020214 Mn\n0.188929 0.000000 0.227055 P\n0.688930 0.500000 0.772945 P\n0.665893 0.640292 0.214911 H\n0.165893 0.859708 0.785089 H\n0.165893 0.140292 0.785089 H\n0.665893 0.359708 0.214911 H\n0.833711 0.720935 0.857254 O\n0.238025 0.000000 0.410473 O\n0.875294 0.000000 0.187524 O\n0.292795 0.000000 0.774581 O\n0.333711 0.220935 0.142746 O\n0.833711 0.279066 0.857254 O\n0.792795 0.500000 0.225418 O\n0.738025 0.500000 0.589527 O\n0.375294 0.500000 0.812476 O\n0.333711 0.779066 0.142746 O\n",
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{
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"elements": [
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],
"chemical_system": "F-K-Na-O-Ti",
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"density_atomic": 0.06870188488923204,
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"volume_molar": 8.765612136711372,
"formula_full": "K2 Na1 Ti1 O1 F5",
"formula_reduced": "K2NaTiOF5",
"formula_anonymous": "ABCD2E5",
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{
"id": "jvasp-52768",
"created_at": "2022-09-04T14:37:34.541351Z",
"updated_at": "2022-09-04T14:37:34.541376Z",
"structure_string": "K2 Na1 V1 O1 F5\n1.0\n5.080995 0.028838 2.909968\n1.700462 4.809633 2.945287\n-0.020392 0.028838 5.855254\nK Na V O F\n2 1 1 1 5\ndirect\n0.255170 0.244830 0.255170 K\n0.755171 0.744830 0.755170 K\n0.503600 0.496400 0.503600 Na\n0.018775 0.981224 0.018776 V\n0.220906 0.779094 0.220906 O\n0.226291 0.239271 0.760729 F\n0.760730 0.239271 0.226291 F\n0.226291 0.773709 0.760729 F\n0.760730 0.773709 0.226291 F\n0.772339 0.227662 0.772338 F\n",
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{
"id": "jvasp-52936",
"created_at": "2022-09-04T14:36:58.488129Z",
"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",
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}