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{
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{
"id": "jvasp-44589",
"created_at": "2022-09-04T14:38:32.203402Z",
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"structure_string": "Li4 Cr2 As2 C2 O14\n1.0\n0.000000 5.034169 -0.002836\n6.508050 0.000000 0.000000\n0.000000 -0.519804 -8.459558\nLi Cr As C O\n4 2 2 2 14\ndirect\n0.781496 0.491817 0.215933 Li\n0.781496 0.008183 0.215933 Li\n0.218505 0.508183 0.784068 Li\n0.218505 0.991817 0.784068 Li\n0.207051 0.250000 0.330956 Cr\n0.792950 0.750000 0.669045 Cr\n0.282153 0.750000 0.417132 As\n0.717848 0.250000 0.582868 As\n0.279105 0.250000 0.048350 C\n0.720896 0.750000 0.951650 C\n0.524605 0.750000 0.841042 O\n0.829127 0.046100 0.694501 O\n0.829127 0.453900 0.694501 O\n0.161663 0.750000 0.603710 O\n0.375185 0.250000 0.549756 O\n0.624816 0.750000 0.450244 O\n0.043197 0.250000 0.106824 O\n0.170874 0.546100 0.305500 O\n0.170874 0.953900 0.305500 O\n0.475396 0.250000 0.158958 O\n0.956804 0.750000 0.893176 O\n0.686206 0.750000 0.097663 O\n0.838338 0.250000 0.396290 O\n0.313795 0.250000 0.902338 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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"volume": 272.49197197841903,
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{
"id": "jvasp-113077",
"created_at": "2022-09-04T14:38:42.151358Z",
"updated_at": "2022-09-04T14:38:42.151375Z",
"structure_string": "Na4 Al3 Si3 Cl1 O12\n1.0\n6.300551 -0.019019 4.411558\n0.002271 6.300580 4.411558\n-0.013340 -0.013295 8.834682\nNa Al Si Cl O\n4 3 3 1 12\ndirect\n0.644945 -0.001002 0.347825 Na\n0.348140 -0.003875 0.003985 Na\n0.003875 0.651860 -0.003984 Na\n0.001002 0.355055 0.652175 Na\n0.748674 0.251326 0.500000 Al\n0.249000 0.252149 0.258594 Al\n0.747851 0.751000 0.741406 Al\n0.491086 0.488272 0.758695 Si\n0.253626 0.746374 0.500000 Si\n0.511728 0.508914 0.241305 Si\n0.999646 0.000353 0.000000 Cl\n0.997689 0.290755 0.435137 O\n0.710271 0.448358 0.280211 O\n0.289403 0.423055 0.997061 O\n0.012004 0.698174 0.698380 O\n0.551642 0.289729 0.719789 O\n0.709245 0.002311 0.564863 O\n0.301826 0.987996 0.301621 O\n0.414976 0.696342 0.588044 O\n0.436058 0.303296 0.284260 O\n0.696704 0.563942 0.715740 O\n0.576945 0.710597 0.002939 O\n0.303658 0.585024 0.411957 O\n",
"nsites": 23,
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],
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"density_atomic": 0.06544257246998021,
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{
"id": "jvasp-120527",
"created_at": "2022-09-04T14:38:44.972279Z",
"updated_at": "2022-09-04T14:38:44.972304Z",
"structure_string": "K1 Nb4 Ag1 P2 S20\n1.0\n6.862990 -0.085378 1.683178\n0.072566 7.130391 0.051369\n-0.046977 -0.004076 13.067677\nK Nb Ag P S\n1 4 1 2 20\ndirect\n0.575119 0.497952 0.418166 K\n0.003989 0.070075 0.894425 Nb\n0.994831 0.935452 0.105596 Nb\n0.003292 0.064548 0.605987 Nb\n0.996505 0.930385 0.396955 Nb\n0.506581 0.501605 0.996532 Ag\n0.789052 0.394866 0.774447 P\n0.207472 0.607340 0.222090 P\n0.452156 0.450371 0.190520 S\n0.958209 0.430937 0.882423 S\n0.034736 0.573017 0.116874 S\n0.282460 0.903913 0.480957 S\n0.232072 0.172286 0.434630 S\n0.715779 0.086009 0.523676 S\n0.544574 0.549798 0.803722 S\n0.768927 0.816763 0.567919 S\n0.221814 0.184380 0.008952 S\n0.287445 0.917840 0.951599 S\n0.869553 0.150209 0.268761 S\n0.132683 0.852165 0.735452 S\n0.953609 0.427357 0.621653 S\n0.711615 0.088034 0.049392 S\n0.260834 0.897147 0.217213 S\n0.738209 0.103266 0.783382 S\n0.737473 0.889593 0.283117 S\n0.260592 0.115215 0.716829 S\n0.776559 0.821597 0.991524 S\n0.052459 0.567667 0.376914 S\n",
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{
"id": "jvasp-59832",
"created_at": "2022-09-04T14:38:36.252175Z",
"updated_at": "2022-09-04T14:38:36.252204Z",
"structure_string": "Y2 Sn6 Se4 Cl2 O16\n1.0\n7.126600 0.000000 0.000000\n0.000000 7.399157 0.000000\n0.000000 0.000000 10.458472\nY Sn Se Cl O\n2 6 4 2 16\ndirect\n0.500000 0.678603 0.000000 Y\n0.000000 0.321398 0.500000 Y\n0.750000 0.000000 0.750000 Sn\n0.750000 0.000000 0.250000 Sn\n0.250000 0.000000 0.750000 Sn\n0.000000 0.833484 0.500000 Sn\n0.500000 0.166517 0.000000 Sn\n0.250000 0.000000 0.250000 Sn\n0.500000 0.438699 0.318632 Se\n0.000000 0.561301 0.181368 Se\n0.000000 0.561301 0.818632 Se\n0.500000 0.438699 0.681368 Se\n0.500000 0.879822 0.500000 Cl\n0.000000 0.120178 0.000000 Cl\n0.190538 0.701055 0.151236 O\n0.809462 0.701055 0.151236 O\n0.690538 0.298945 0.651236 O\n0.000000 0.071723 0.375628 O\n0.500000 0.928278 0.124372 O\n0.309462 0.298945 0.651236 O\n0.190538 0.701055 0.848763 O\n0.500000 0.928278 0.875628 O\n0.309462 0.298945 0.348764 O\n0.690538 0.298945 0.348764 O\n0.809462 0.701055 0.848763 O\n0.000000 0.559927 0.349647 O\n0.500000 0.440074 0.849647 O\n0.000000 0.559927 0.650353 O\n0.000000 0.071723 0.624372 O\n0.500000 0.440074 0.150353 O\n",
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"formula_full": "Y2 Sn6 Se4 Cl2 O16",
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{
"id": "jvasp-112846",
"created_at": "2022-09-04T14:38:44.823157Z",
"updated_at": "2022-09-04T14:38:44.823194Z",
"structure_string": "Li4 Fe1 Ni3 P4 O16\n1.0\n5.913129 -0.000000 0.000000\n0.000000 4.693996 0.007303\n-0.000000 0.010344 10.079190\nLi Fe Ni P O\n4 1 3 4 16\ndirect\n0.250924 -0.001089 0.996546 Li\n0.749076 -0.001089 0.996546 Li\n0.746857 0.500956 0.505390 Li\n0.253143 0.500956 0.505390 Li\n-0.000000 0.977999 0.278322 Fe\n0.500000 0.016889 0.725473 Ni\n0.500000 0.478176 0.222608 Ni\n-0.000000 0.519560 0.775502 Ni\n0.500000 0.923581 0.406681 P\n0.500000 0.579235 0.905827 P\n-0.000000 0.416034 0.091141 P\n-0.000000 0.082375 0.595933 P\n0.708646 0.786030 0.333808 O\n-0.000000 0.755627 0.596667 O\n-0.000000 0.742263 0.095488 O\n0.291737 0.721365 0.834266 O\n0.708263 0.721365 0.834266 O\n0.500000 0.702143 0.049010 O\n-0.000000 0.292086 0.948637 O\n0.209234 0.222474 0.666032 O\n0.206764 0.274687 0.164347 O\n0.500000 0.252500 0.903104 O\n0.500000 0.249899 0.403950 O\n0.790766 0.222474 0.666032 O\n0.291354 0.786030 0.333808 O\n-0.000000 0.207296 0.452150 O\n0.793236 0.274687 0.164347 O\n0.500000 0.795488 0.548728 O\n",
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{
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"created_at": "2022-09-04T14:38:31.521207Z",
"updated_at": "2022-09-04T14:38:31.521228Z",
"structure_string": "Li2 Pr4 C4 N8 F6\n1.0\n6.594394 0.000000 0.000000\n-3.297197 5.278673 -2.481479\n0.000000 0.015921 8.535882\nLi Pr C N F\n2 4 4 8 6\ndirect\n0.905134 -0.000000 0.750000 Li\n0.094865 -0.000000 0.250000 Li\n0.290577 0.572966 0.667852 Pr\n0.709422 0.427033 0.332147 Pr\n0.717610 0.427033 0.832147 Pr\n0.282389 0.572966 0.167853 Pr\n0.274109 0.047826 0.952974 C\n0.773715 0.047826 0.452974 C\n0.226283 0.952173 0.547025 C\n0.725889 0.952173 0.047025 C\n0.712084 0.827250 0.366966 N\n0.163372 0.727351 0.463662 N\n0.884834 0.172750 0.133033 N\n0.836627 0.272648 0.536338 N\n0.287915 0.172750 0.633033 N\n0.563977 0.727351 0.963662 N\n0.436022 0.272648 0.036338 N\n0.115165 0.827249 0.866966 N\n0.307182 0.370456 0.365377 F\n0.393884 -0.000000 0.250000 F\n0.692816 0.629543 0.634623 F\n0.606115 -0.000000 0.750000 F\n0.936725 0.629543 0.134623 F\n0.063273 0.370456 0.865377 F\n",
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{
"id": "jvasp-119002",
"created_at": "2022-09-04T14:38:32.282099Z",
"updated_at": "2022-09-04T14:38:32.282119Z",
"structure_string": "Li4 Ti3 Mn3 Sn2 O16\n1.0\n6.022232 -0.027228 0.181367\n3.149006 5.133398 0.181367\n-0.075509 -0.042040 9.786537\nLi Ti Mn Sn O\n4 3 3 2 16\ndirect\n0.658696 0.658696 0.103179 Li\n0.995233 0.995232 0.010853 Li\n0.007399 0.007399 0.505781 Li\n0.334083 0.334083 0.599445 Li\n0.169214 0.169214 0.281156 Ti\n0.338511 0.832352 0.785275 Ti\n0.832352 0.338511 0.785275 Ti\n0.170020 0.660691 0.288319 Mn\n0.660691 0.170020 0.288319 Mn\n0.830687 0.830687 0.785701 Mn\n0.674037 0.674037 0.507511 Sn\n0.332864 0.332864 0.011017 Sn\n0.161196 0.161196 0.895927 O\n0.167636 0.679024 0.900911 O\n0.332160 0.332160 0.389600 O\n0.467883 0.023960 0.155497 O\n0.023960 0.467883 0.155497 O\n0.848827 0.848827 0.405648 O\n0.966934 0.505700 0.662062 O\n0.518610 0.518610 0.665007 O\n0.854330 0.333098 0.401357 O\n-0.001431 -0.001431 0.196450 O\n0.005591 0.005592 0.691222 O\n0.655587 0.655587 0.893962 O\n0.477051 0.477051 0.162868 O\n0.333099 0.854330 0.401357 O\n0.505700 0.966934 0.662062 O\n0.679023 0.167636 0.900911 O\n",
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"formula_full": "Li4 Ti3 Mn3 Sn2 O16",
"formula_reduced": "Li4Ti3Mn3(SnO8)2",
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{
"id": "jvasp-7109",
"created_at": "2022-09-04T14:38:32.360248Z",
"updated_at": "2022-09-04T14:38:32.360274Z",
"structure_string": "H5 Pb1 C1 I3 N2\n1.0\n6.486825 0.000000 -0.000000\n0.000001 6.309788 -0.000000\n-0.000000 0.000000 6.405316\nH Pb C I N\n5 1 1 3 2\ndirect\n0.500000 0.702262 0.500000 H\n0.809197 0.525307 0.500000 H\n0.697727 0.272228 0.500000 H\n0.302274 0.272228 0.500000 H\n0.190804 0.525307 0.500000 H\n-0.000000 0.945495 0.000000 Pb\n0.500001 0.528902 0.500000 C\n0.500000 0.958708 0.000000 I\n-0.000000 0.444545 0.000000 I\n-0.000000 0.926676 0.500000 I\n0.679569 0.433430 0.500000 N\n0.320430 0.433430 0.500000 N\n",
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],
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{
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"created_at": "2022-09-04T14:38:31.895468Z",
"updated_at": "2022-09-04T14:38:31.895494Z",
"structure_string": "Li6 Mn2 P4 H2 O16\n1.0\n8.330685 0.000000 0.000000\n-0.000000 4.871343 1.192755\n-0.000000 0.087209 7.525702\nLi Mn P H O\n6 2 4 2 16\ndirect\n0.809753 0.065412 0.692441 Li\n0.655477 0.141391 0.377725 Li\n0.155476 0.858608 0.622275 Li\n0.309752 0.934587 0.307559 Li\n0.831758 0.605765 0.970944 Li\n0.331758 0.394235 0.029056 Li\n0.503220 0.761697 0.737859 Mn\n0.003220 0.238303 0.262141 Mn\n0.365640 0.375251 0.464308 P\n0.865640 0.624749 0.535692 P\n0.631859 0.121712 0.029948 P\n0.131858 0.878287 0.970052 P\n0.487431 0.680955 0.225981 H\n0.987432 0.319044 0.774019 H\n0.335479 0.630006 0.539133 O\n0.835479 0.369994 0.460867 O\n0.426469 0.490716 0.255710 O\n0.035125 0.635961 0.088366 O\n0.280292 0.765278 0.886323 O\n0.926469 0.509284 0.744291 O\n0.682342 0.920147 0.912286 O\n0.495122 0.180521 0.566257 O\n0.714865 0.791023 0.557996 O\n0.995122 0.819479 0.433744 O\n0.528701 0.968073 0.196909 O\n0.182342 0.079853 0.087715 O\n0.780292 0.234721 0.113677 O\n0.214865 0.208977 0.442004 O\n0.028701 0.031927 0.803091 O\n0.535125 0.364039 0.911634 O\n",
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{
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"created_at": "2022-09-04T14:37:14.424975Z",
"updated_at": "2022-09-04T14:37:14.424990Z",
"structure_string": "H2 C2 S2 N2 O4\n1.0\n4.376879 0.009955 0.863280\n0.839695 5.170069 2.117028\n-0.059693 -0.078219 6.764145\nH C S N O\n2 2 2 2 4\ndirect\n0.635828 0.570563 0.259536 H\n0.635830 0.070568 0.759536 H\n0.092114 0.720396 0.266347 C\n0.092116 0.220401 0.766345 C\n0.179800 0.439912 0.234180 S\n0.179801 0.939916 0.734183 S\n0.601466 0.771887 0.184891 N\n0.601469 0.271891 0.684889 N\n0.804914 0.361010 0.779754 O\n0.804910 0.861003 0.279758 O\n0.294525 0.862029 0.276598 O\n0.294528 0.362035 0.776594 O\n",
"nsites": 12,
"nelements": 5,
"elements": [
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],
"chemical_system": "C-H-N-O-S",
"density": 1.9651310590337645,
"density_atomic": 0.07795196564665477,
"volume": 153.94095454108626,
"volume_molar": 7.725450808126522,
"formula_full": "H2 C2 S2 N2 O4",
"formula_reduced": "HCSNO2",
"formula_anonymous": "ABCDE2",
"energy_above_hull": 3.797373375,
"spacegroup": 1
},
{
"id": "jvasp-52843",
"created_at": "2022-09-04T14:37:06.058088Z",
"updated_at": "2022-09-04T14:37:06.058107Z",
"structure_string": "K4 Cu2 H8 Cl8 O4\n1.0\n7.402231 -0.000000 0.000000\n-0.000000 7.402231 0.000000\n0.000000 0.000000 7.862308\nK Cu H Cl O\n4 2 8 8 4\ndirect\n0.000000 0.500000 0.250000 K\n0.500000 0.000000 0.750000 K\n0.000000 0.500000 0.750000 K\n0.500000 0.000000 0.250000 K\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.077555 0.077555 0.323091 H\n0.422445 0.577555 0.823091 H\n0.577555 0.422445 0.823091 H\n0.922445 0.922445 0.323091 H\n0.077555 0.077555 0.676909 H\n0.577555 0.422445 0.176909 H\n0.422445 0.577555 0.176909 H\n0.922445 0.922445 0.676909 H\n0.279826 0.720174 0.500000 Cl\n0.720174 0.279826 0.500000 Cl\n0.220174 0.220174 0.000000 Cl\n0.779826 0.779826 0.000000 Cl\n0.276546 0.723454 0.000000 Cl\n0.723454 0.276546 0.000000 Cl\n0.223454 0.223454 0.500000 Cl\n0.776546 0.776546 0.500000 Cl\n0.500000 0.500000 0.749318 O\n0.500000 0.500000 0.250683 O\n0.000000 0.000000 0.750683 O\n0.000000 0.000000 0.249318 O\n",
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"elements": [
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"formula_full": "K4 Cu2 H8 Cl8 O4",
"formula_reduced": "K2CuH4(Cl2O)2",
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}
]
}