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{
"id": "jvasp-43061",
"created_at": "2022-09-04T14:38:10.843035Z",
"updated_at": "2022-09-04T14:38:10.843048Z",
"structure_string": "Li12 Bi4 S12\n1.0\n8.128440 0.000000 -0.000000\n0.000000 8.128440 -0.000000\n-0.000000 -0.000000 8.128440\nLi Bi S\n12 4 12\ndirect\n0.022396 0.977604 0.477604 Li\n0.184544 0.684544 0.815456 Li\n0.204248 0.295752 0.704248 Li\n0.295752 0.704248 0.204248 Li\n0.315456 0.315456 0.315456 Li\n0.477604 0.022396 0.977604 Li\n0.522396 0.522396 0.522396 Li\n0.684544 0.815456 0.184544 Li\n0.704248 0.204248 0.295752 Li\n0.795752 0.795752 0.795752 Li\n0.815456 0.184544 0.684544 Li\n0.977604 0.477604 0.022396 Li\n0.919106 0.580894 0.419106 Bi\n0.580894 0.419106 0.919106 Bi\n0.419106 0.919106 0.580894 Bi\n0.080894 0.080894 0.080894 Bi\n0.993230 0.748835 0.121939 S\n0.121939 0.993230 0.748835 S\n0.251165 0.621939 0.506770 S\n0.248835 0.378061 0.006770 S\n0.378061 0.006770 0.248835 S\n0.506770 0.251165 0.621939 S\n0.493230 0.751165 0.878061 S\n0.621939 0.506770 0.251165 S\n0.751165 0.878061 0.493230 S\n0.748835 0.121939 0.993230 S\n0.878061 0.493230 0.751165 S\n0.006770 0.248835 0.378061 S\n",
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{
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"structure_string": "K12 Fe4 O16\n1.0\n7.621910 0.000000 0.000000\n-0.000000 7.841314 0.000000\n0.000000 0.000000 8.987101\nK Fe O\n12 4 16\ndirect\n0.334829 0.560731 0.250000 K\n0.462320 0.781700 0.963678 K\n0.537680 0.218300 0.463678 K\n0.962320 0.718300 0.536322 K\n0.037680 0.281700 0.463678 K\n0.537680 0.218300 0.036322 K\n0.462320 0.781700 0.536322 K\n0.962320 0.718300 0.963678 K\n0.665171 0.439268 0.750000 K\n0.165171 0.060732 0.750000 K\n0.834829 0.939268 0.250000 K\n0.037680 0.281700 0.036322 K\n0.723838 0.990287 0.750000 Fe\n0.776162 0.490287 0.250000 Fe\n0.276162 0.009712 0.250000 Fe\n0.223838 0.509712 0.750000 Fe\n0.284875 0.229470 0.250000 O\n0.818838 0.042266 0.919145 O\n0.181162 0.957733 0.419145 O\n0.181162 0.957733 0.080855 O\n0.681162 0.542266 0.419145 O\n0.318838 0.457733 0.919145 O\n0.818838 0.042266 0.580855 O\n0.018434 0.416210 0.750000 O\n0.518434 0.083790 0.750000 O\n0.481566 0.916210 0.250000 O\n0.981567 0.583789 0.250000 O\n0.715125 0.770529 0.750000 O\n0.215125 0.729470 0.750000 O\n0.784875 0.270530 0.250000 O\n0.318838 0.457733 0.580855 O\n0.681162 0.542266 0.080855 O\n",
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{
"id": "jvasp-32930",
"created_at": "2022-09-04T14:36:45.315944Z",
"updated_at": "2022-09-04T14:36:45.315980Z",
"structure_string": "Al4 Ni2 Cl16\n1.0\n6.804617 0.000270 3.007474\n3.070043 8.357851 2.257211\n-0.087937 -0.080987 9.400015\nAl Ni Cl\n4 2 16\ndirect\n0.340058 0.859688 0.964133 Al\n0.836571 0.359735 0.464086 Al\n0.163370 0.642779 0.534396 Al\n0.659831 0.142835 0.034341 Al\n0.994593 0.751317 0.249259 Ni\n0.005296 0.251239 0.749224 Ni\n0.296785 0.550071 0.305882 Cl\n0.344810 0.273644 0.054739 Cl\n0.841612 0.551498 0.276298 Cl\n0.158301 0.451025 0.722190 Cl\n0.655080 0.728886 0.943734 Cl\n0.165512 0.711396 0.976055 Cl\n0.703148 0.452452 0.692598 Cl\n0.847642 0.050073 0.805849 Cl\n0.834368 0.291129 0.022427 Cl\n0.672736 0.228991 0.443652 Cl\n0.147501 0.211351 0.476004 Cl\n0.152250 0.952455 0.192626 Cl\n0.668813 0.951136 0.222198 Cl\n0.327218 0.773512 0.554833 Cl\n0.852443 0.791181 0.522473 Cl\n0.331078 0.051385 0.776281 Cl\n",
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{
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"structure_string": "P4 H36 N8 O16\n1.0\n10.102689 0.000000 -4.337388\n0.000000 6.685844 0.000000\n0.007068 0.000000 7.953184\nP H N O\n4 36 8 16\ndirect\n0.248278 0.605667 0.930565 P\n0.751722 0.105667 0.569434 P\n0.751722 0.394333 0.069434 P\n0.248278 0.894333 0.430566 P\n0.175471 0.103504 0.683635 H\n0.824530 0.603503 0.816364 H\n0.824530 0.896496 0.316365 H\n0.175471 0.396496 0.183635 H\n0.121113 0.974576 0.827641 H\n0.878888 0.474576 0.672358 H\n0.878888 0.025424 0.172358 H\n0.833111 0.720436 0.630891 H\n0.374353 0.222695 0.118110 H\n0.833111 0.779563 0.130892 H\n0.166889 0.279563 0.369108 H\n0.024507 0.159919 0.687274 H\n0.975493 0.659919 0.812725 H\n0.975493 0.840080 0.312725 H\n0.024507 0.340081 0.187274 H\n0.166889 0.220436 0.869108 H\n0.625647 0.722693 0.381890 H\n0.121113 0.525423 0.327642 H\n0.374354 0.277305 0.618110 H\n0.176375 0.633845 0.621092 H\n0.823626 0.133846 0.878907 H\n0.823626 0.366154 0.378907 H\n0.176374 0.866154 0.121093 H\n0.521171 0.334749 0.608089 H\n0.478829 0.834748 0.891911 H\n0.478829 0.665251 0.391911 H\n0.625647 0.777306 0.881889 H\n0.521171 0.165251 0.108089 H\n0.414654 0.525583 0.609338 H\n0.585346 0.025584 0.890661 H\n0.585346 0.474416 0.390661 H\n0.414654 0.974416 0.109338 H\n0.499986 0.381515 0.801582 H\n0.500014 0.881515 0.698417 H\n0.500014 0.618484 0.198417 H\n0.499986 0.118484 0.301583 H\n0.878209 0.886183 0.232364 N\n0.878209 0.613816 0.732364 N\n0.121791 0.386183 0.267636 N\n0.121791 0.113816 0.767635 N\n0.548736 0.615973 0.340969 N\n0.548736 0.884027 0.840968 N\n0.451265 0.384027 0.659031 N\n0.451265 0.115973 0.159031 N\n0.863527 0.239221 0.557372 O\n0.136473 0.739220 0.942627 O\n0.378188 0.775451 0.487901 O\n0.621812 0.275451 0.012099 O\n0.621812 0.224549 0.512098 O\n0.378188 0.724548 0.987901 O\n0.262693 0.087665 0.541636 O\n0.737308 0.587665 0.958363 O\n0.262693 0.412334 0.041636 O\n0.202631 0.969937 0.224353 O\n0.797370 0.469937 0.275647 O\n0.797370 0.030062 0.775647 O\n0.202631 0.530062 0.724352 O\n0.863527 0.260779 0.057372 O\n0.737308 0.912334 0.458363 O\n0.136473 0.760779 0.442628 O\n",
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"density_atomic": 0.11909130361003603,
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{
"id": "jvasp-116685",
"created_at": "2022-09-04T14:38:33.017000Z",
"updated_at": "2022-09-04T14:38:33.017026Z",
"structure_string": "La6 Mg1 Si2 S14\n1.0\n10.372681 -0.000000 0.000000\n-5.186341 8.983005 0.000000\n-0.000000 -0.000000 5.768402\nLa Mg Si S\n6 1 2 14\ndirect\n0.642394 0.764808 0.754618 La\n0.122414 0.357606 0.754618 La\n0.235191 0.877585 0.754618 La\n0.357532 0.233706 0.245794 La\n0.876173 0.642467 0.245794 La\n0.766294 0.123826 0.245794 La\n0.000000 0.000000 0.510928 Mg\n0.333333 0.666666 0.171393 Si\n0.666667 0.333333 0.661610 Si\n0.524634 0.114272 0.522554 S\n0.114850 0.590791 0.029616 S\n0.409208 0.524059 0.029616 S\n0.475940 0.885149 0.029616 S\n0.837484 0.081806 0.751954 S\n0.918194 0.755677 0.751954 S\n0.755193 0.839621 0.272450 S\n0.160378 0.915571 0.272450 S\n0.084429 0.244807 0.272450 S\n0.589638 0.475365 0.522554 S\n0.666667 0.333333 0.027659 S\n0.333333 0.666666 0.536539 S\n0.244322 0.162515 0.751954 S\n0.885727 0.410362 0.522554 S\n",
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{
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"created_at": "2022-09-04T14:38:49.516989Z",
"updated_at": "2022-09-04T14:38:49.517025Z",
"structure_string": "Nb6 Ir2 Se16\n1.0\n6.547968 -0.008495 2.459639\n2.794073 5.921918 2.459639\n0.386735 0.244799 14.065245\nNb Ir Se\n6 2 16\ndirect\n0.908233 0.628327 0.748488 Nb\n0.628327 0.908233 0.248487 Nb\n0.897184 0.102816 0.750000 Nb\n0.371672 0.091766 0.751513 Nb\n0.091766 0.371672 0.251513 Nb\n0.102816 0.897184 0.250000 Nb\n0.672351 0.327649 0.250000 Ir\n0.327648 0.672351 0.750000 Ir\n0.373050 0.580697 0.139538 Se\n0.349261 0.121197 0.117902 Se\n0.124816 0.893850 0.894848 Se\n0.878803 0.650738 0.382099 Se\n0.893850 0.124817 0.394848 Se\n0.159929 0.388706 0.878310 Se\n0.875183 0.106150 0.105153 Se\n0.580697 0.373050 0.639538 Se\n0.388706 0.159930 0.378310 Se\n0.840070 0.611294 0.121691 Se\n0.650738 0.878803 0.882099 Se\n0.121196 0.349261 0.617902 Se\n0.419303 0.626950 0.360463 Se\n0.106150 0.875183 0.605153 Se\n0.611294 0.840070 0.621691 Se\n0.626950 0.419303 0.860463 Se\n",
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{
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"created_at": "2022-09-04T14:37:56.260552Z",
"updated_at": "2022-09-04T14:37:56.260578Z",
"structure_string": "Na12 Zn2 Se8\n1.0\n4.659978 -8.071319 -0.000000\n4.659978 8.071319 0.000000\n0.000000 -0.000000 7.151166\nNa Zn Se\n12 2 8\ndirect\n0.296769 0.148385 0.039452 Na\n0.528546 0.057092 0.365772 Na\n0.942908 0.471454 0.365772 Na\n0.471454 0.942908 0.865772 Na\n0.471454 0.528546 0.865772 Na\n0.057092 0.528546 0.865772 Na\n0.528546 0.471454 0.365772 Na\n0.148385 0.851616 0.539453 Na\n0.703231 0.851616 0.539453 Na\n0.851616 0.703231 0.039452 Na\n0.851616 0.148385 0.039452 Na\n0.148385 0.296769 0.539453 Na\n0.666667 0.333333 0.747821 Zn\n0.333333 0.666667 0.247821 Zn\n0.186215 0.813785 0.139049 Se\n0.666667 0.333333 0.098849 Se\n0.333333 0.666667 0.598849 Se\n0.372430 0.186215 0.639049 Se\n0.813785 0.186215 0.639049 Se\n0.813785 0.627570 0.639049 Se\n0.627570 0.813785 0.139049 Se\n0.186215 0.372430 0.139049 Se\n",
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"structure_string": "Cu12 As4 S13\n1.0\n8.367076 0.000000 -2.958209\n-4.183538 7.246100 -2.958209\n-0.000000 -0.000000 8.874626\nCu As S\n12 4 13\ndirect\n0.777993 0.777993 -0.000000 Cu\n-0.000000 0.777993 0.777993 Cu\n0.222007 0.222007 -0.000000 Cu\n0.222007 0.000000 0.222007 Cu\n0.500000 0.250000 0.750000 Cu\n0.750000 0.500000 0.250000 Cu\n0.250000 0.500000 0.750000 Cu\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.750000 0.250000 Cu\n-0.000000 0.222007 0.222007 Cu\n0.777993 0.000000 0.777993 Cu\n0.528628 0.528628 0.528628 As\n-0.000000 0.471372 -0.000000 As\n0.471372 -0.000000 0.000000 As\n0.000000 0.000000 0.471373 As\n0.240522 0.240522 0.760088 S\n0.480435 0.480434 0.239913 S\n0.519566 0.759478 -0.000000 S\n0.759478 0.519566 -0.000000 S\n-0.000000 0.759478 0.519566 S\n0.760088 0.240522 0.240522 S\n0.240522 0.760087 0.240522 S\n0.759479 0.000000 0.519566 S\n0.519566 0.000000 0.759479 S\n-0.000000 0.519566 0.759478 S\n0.239913 0.480434 0.480435 S\n0.480435 0.239913 0.480435 S\n0.000000 0.000000 0.000000 S\n",
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{
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"created_at": "2022-09-04T14:38:12.719865Z",
"updated_at": "2022-09-04T14:38:12.719893Z",
"structure_string": "Na4 Pr4 Te8\n1.0\n7.907556 -0.000000 4.565429\n2.635852 7.455315 4.565429\n0.000000 0.000000 9.130859\nNa Pr Te\n4 4 8\ndirect\n0.000000 0.000000 0.000000 Na\n-0.000000 -0.000000 0.500000 Na\n0.500000 0.000000 -0.000000 Na\n-0.000000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Pr\n0.500000 -0.000000 0.500000 Pr\n-0.000000 0.500000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.748244 0.748243 0.748244 Te\n0.251757 0.251756 0.251757 Te\n0.251757 0.251756 0.744730 Te\n0.251757 0.744729 0.251757 Te\n0.255271 0.748243 0.748244 Te\n0.748244 0.748243 0.255271 Te\n0.748244 0.255270 0.748244 Te\n0.744730 0.251756 0.251757 Te\n",
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"updated_at": "2022-09-04T14:35:53.347535Z",
"structure_string": "Ba8 Y2 Cu6 O18\n1.0\n8.134969 0.000000 0.000000\n0.000000 8.134969 0.000000\n0.000000 -0.000000 8.134969\nBa Y Cu O\n8 2 6 18\ndirect\n0.750000 0.250000 0.250000 Ba\n0.250000 0.250000 0.750000 Ba\n0.250000 0.750000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.250000 0.750000 0.750000 Ba\n0.750000 0.750000 0.250000 Ba\n0.750000 0.250000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.772947 O\n0.000000 0.500000 0.750000 O\n0.000000 0.500000 0.250000 O\n0.500000 0.750000 0.000000 O\n0.500000 0.250000 0.000000 O\n0.772947 0.500000 0.500000 O\n0.227053 0.500000 0.500000 O\n0.500000 0.500000 0.227053 O\n0.000000 0.272947 0.000000 O\n0.500000 0.227053 0.500000 O\n0.727053 0.000000 0.000000 O\n0.272947 0.000000 0.000000 O\n0.000000 0.000000 0.727053 O\n0.000000 0.000000 0.272947 O\n0.000000 0.727053 0.000000 O\n0.250000 0.000000 0.500000 O\n0.500000 0.772947 0.500000 O\n0.750000 0.000000 0.500000 O\n",
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