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{
"id": "jvasp-23807",
"created_at": "2022-09-04T14:37:37.820412Z",
"updated_at": "2022-09-04T14:37:37.820423Z",
"structure_string": "Zr16 Pd8 O4\n1.0\n7.673750 -0.000000 4.430442\n2.557917 7.234881 4.430442\n-0.000000 -0.000000 8.860884\nZr Pd O\n16 8 4\ndirect\n0.500000 0.500000 -0.000000 Zr\n0.693806 0.693805 0.056194 Zr\n0.056195 0.056195 0.693805 Zr\n0.056195 0.693805 0.693805 Zr\n0.500000 0.000000 0.500000 Zr\n0.306195 0.943805 0.943804 Zr\n0.500000 0.500000 0.499999 Zr\n0.943805 0.306195 0.306194 Zr\n0.056195 0.693805 0.056194 Zr\n0.693805 0.056195 0.056195 Zr\n0.306195 0.306195 0.943805 Zr\n0.943806 0.943805 0.306194 Zr\n0.943805 0.306195 0.943805 Zr\n0.693805 0.056195 0.693805 Zr\n0.306195 0.943805 0.306194 Zr\n0.000000 0.500000 0.500000 Zr\n0.715239 0.715238 0.354284 Pd\n0.284762 0.284762 0.284761 Pd\n0.284762 0.645716 0.284761 Pd\n0.645716 0.284762 0.284761 Pd\n0.715238 0.354284 0.715238 Pd\n0.715239 0.715238 0.715237 Pd\n0.284762 0.284762 0.645715 Pd\n0.354285 0.715238 0.715238 Pd\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 -0.000000 O\n0.000000 0.500000 -0.000000 O\n",
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{
"id": "jvasp-11212",
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"structure_string": "K4 As4 Se8\n1.0\n6.509470 0.169400 -0.065717\n-2.014537 6.192250 -0.069593\n-2.290482 -3.233751 12.172634\nK As Se\n4 4 8\ndirect\n0.219649 0.218250 0.264484 K\n0.411574 0.899652 0.496829 K\n0.779507 0.658398 0.764484 K\n0.460898 0.850320 0.996828 K\n0.841362 0.603427 0.175136 As\n0.880102 0.458016 0.444165 As\n0.164684 0.280108 0.675139 As\n0.019272 0.318844 0.944164 As\n0.229669 0.692006 0.206929 Se\n0.673996 0.382893 0.976231 Se\n0.563408 0.451016 0.504761 Se\n0.724970 0.263557 0.241410 Se\n0.253264 0.668407 0.706926 Se\n0.944148 0.112732 0.476235 Se\n0.012268 0.002154 0.004763 Se\n0.824825 0.163719 0.741413 Se\n",
"nsites": 16,
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],
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"density_atomic": 0.03251941938923653,
"volume": 492.013704441961,
"volume_molar": 18.518598649990793,
"formula_full": "K4 As4 Se8",
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{
"id": "jvasp-119086",
"created_at": "2022-09-04T14:38:48.524802Z",
"updated_at": "2022-09-04T14:38:48.524832Z",
"structure_string": "Pr2 Cu18 Sn8\n1.0\n7.783845 -0.015493 -3.991350\n-2.912731 7.218343 -3.991350\n0.010477 0.015493 8.747514\nPr Cu Sn\n2 18 8\ndirect\n0.750000 0.750000 -0.000000 Pr\n0.250000 0.250000 -0.000000 Pr\n0.077025 0.779910 0.500000 Cu\n0.720089 0.422975 0.500000 Cu\n0.422975 0.922974 0.702885 Cu\n0.922975 0.220089 0.500000 Cu\n0.279911 0.577025 0.500000 Cu\n0.577025 0.077025 0.297114 Cu\n0.779911 0.279911 0.702885 Cu\n0.500000 0.000000 0.500000 Cu\n0.220089 0.720089 0.297114 Cu\n0.447592 0.355364 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.644636 0.144636 0.092229 Cu\n0.947592 0.447593 0.092228 Cu\n0.855363 0.947592 0.499999 Cu\n0.355364 0.855363 0.907771 Cu\n0.052408 0.552407 0.907771 Cu\n0.144636 0.052407 0.500000 Cu\n0.552407 0.644636 0.500000 Cu\n0.029397 0.220868 0.250265 Sn\n0.720868 0.529397 0.250265 Sn\n0.279132 0.470603 0.749734 Sn\n0.529397 0.279131 0.808529 Sn\n0.220868 0.970603 0.191470 Sn\n0.470603 0.720868 0.191470 Sn\n0.779131 0.029397 0.808529 Sn\n0.970603 0.779131 0.749734 Sn\n",
"nsites": 28,
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"elements": [
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{
"id": "jvasp-89096",
"created_at": "2022-09-04T14:35:55.512452Z",
"updated_at": "2022-09-04T14:35:55.512478Z",
"structure_string": "Na2 Sn4 P6 O24\n1.0\n7.572103 -0.083713 4.850975\n2.610977 7.108203 4.850975\n-0.121355 -0.083713 8.991884\nNa Sn P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.499999 Na\n0.644949 0.644950 0.644949 Sn\n0.855050 0.855051 0.855049 Sn\n0.355050 0.355050 0.355050 Sn\n0.144950 0.144950 0.144950 Sn\n0.042963 0.750000 0.457036 P\n0.542963 0.957037 0.249999 P\n0.249999 0.542964 0.957036 P\n0.457036 0.042964 0.749999 P\n0.957036 0.250001 0.542962 P\n0.750000 0.457037 0.042963 P\n0.618359 0.012849 0.790870 O\n0.881639 0.709130 0.487151 O\n0.709129 0.487152 0.881639 O\n0.487152 0.881640 0.709128 O\n0.012848 0.790871 0.618360 O\n0.790871 0.618360 0.012847 O\n0.773021 0.418073 0.562621 O\n0.512848 0.118361 0.290870 O\n0.418072 0.562622 0.773021 O\n0.562621 0.773022 0.418071 O\n0.937377 0.081928 0.726978 O\n0.081927 0.726979 0.937378 O\n0.726978 0.937378 0.081927 O\n0.226978 0.581928 0.437378 O\n0.290871 0.512848 0.118360 O\n0.581927 0.437379 0.226978 O\n0.062622 0.918072 0.273021 O\n0.918072 0.273022 0.062621 O\n0.273021 0.062622 0.918072 O\n0.381640 0.987152 0.209128 O\n0.209129 0.381640 0.987151 O\n0.987151 0.209130 0.381639 O\n0.437378 0.226979 0.581927 O\n0.118360 0.290871 0.512848 O\n",
"nsites": 36,
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"density_atomic": 0.07314197687840521,
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"formula_full": "Na2 Sn4 P6 O24",
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},
{
"id": "jvasp-91352",
"created_at": "2022-09-04T14:35:43.418714Z",
"updated_at": "2022-09-04T14:35:43.418739Z",
"structure_string": "Li8 Bi8 O24\n1.0\n4.997873 0.000000 0.000000\n0.000000 8.997284 0.000000\n0.000000 0.000000 10.947020\nLi Bi O\n8 8 24\ndirect\n0.500719 0.712226 0.404412 Li\n0.000719 0.287774 0.095588 Li\n0.499281 0.212226 0.095588 Li\n0.999280 0.787774 0.404412 Li\n0.499281 0.287774 0.595588 Li\n0.999280 0.712226 0.904412 Li\n0.500719 0.787774 0.904412 Li\n0.000719 0.212226 0.595588 Li\n0.003420 0.085838 0.863241 Bi\n0.503420 0.914161 0.636759 Bi\n0.003420 0.414161 0.363241 Bi\n0.503420 0.585838 0.136759 Bi\n0.996579 0.914161 0.136759 Bi\n0.496580 0.085838 0.363241 Bi\n0.496580 0.414161 0.863241 Bi\n0.996579 0.585838 0.636759 Bi\n0.694482 0.596034 0.957418 O\n0.750000 0.750000 0.724108 O\n0.250000 0.250000 0.775892 O\n0.250000 0.250000 0.275892 O\n0.750000 0.750000 0.224108 O\n0.250000 0.750000 0.048468 O\n0.750000 0.250000 0.451532 O\n0.723242 0.086377 0.198257 O\n0.223243 0.913623 0.301743 O\n0.276757 0.586377 0.301743 O\n0.776757 0.413623 0.198257 O\n0.276757 0.913623 0.801743 O\n0.776757 0.086377 0.698257 O\n0.723242 0.413623 0.698257 O\n0.223243 0.586377 0.801743 O\n0.194482 0.096034 0.042582 O\n0.694482 0.903966 0.457418 O\n0.805517 0.596034 0.457418 O\n0.305517 0.403966 0.042582 O\n0.750000 0.250000 0.951532 O\n0.305517 0.096034 0.542582 O\n0.194482 0.403966 0.542582 O\n0.250000 0.750000 0.548468 O\n0.805517 0.903966 0.957418 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 7.1222657100750455,
"density_atomic": 0.08125824427404328,
"volume": 492.25774390473015,
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"formula_full": "Li8 Bi8 O24",
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},
{
"id": "jvasp-99115",
"created_at": "2022-09-04T14:35:59.389617Z",
"updated_at": "2022-09-04T14:35:59.389644Z",
"structure_string": "Na8 Si8 O20\n1.0\n4.862275 -0.018960 0.000000\n-0.087308 8.434243 0.000000\n0.000000 0.000000 12.004751\nNa Si O\n8 8 20\ndirect\n0.758679 0.367618 0.998917 Na\n0.231307 0.116892 0.958754 Na\n0.258680 0.867618 0.501083 Na\n0.741319 0.132382 0.498917 Na\n0.731306 0.616892 0.541246 Na\n0.268693 0.383108 0.458754 Na\n0.241319 0.632382 0.001083 Na\n0.768692 0.883108 0.041246 Na\n0.692254 0.045616 0.799689 Si\n0.195726 0.173406 0.676071 Si\n0.804273 0.826594 0.323929 Si\n0.304274 0.326594 0.176071 Si\n0.307744 0.954384 0.200311 Si\n0.807744 0.454384 0.299689 Si\n0.695725 0.673406 0.823929 Si\n0.192255 0.545616 0.700311 Si\n0.638967 0.937054 0.232161 O\n0.863153 0.138779 0.699371 O\n0.138967 0.437054 0.267839 O\n0.765295 0.856944 0.786342 O\n0.363154 0.638779 0.800629 O\n0.234703 0.143056 0.213658 O\n0.248828 0.609477 0.576396 O\n0.751170 0.390523 0.423604 O\n0.251171 0.890523 0.076396 O\n0.738674 0.862126 0.452051 O\n0.861031 0.562946 0.732161 O\n0.265296 0.356944 0.713657 O\n0.748828 0.109477 0.923604 O\n0.361032 0.062946 0.767839 O\n0.261325 0.137874 0.547949 O\n0.761324 0.637874 0.952051 O\n0.238675 0.362126 0.047949 O\n0.136845 0.861220 0.300629 O\n0.734702 0.643056 0.286342 O\n0.636845 0.361220 0.199371 O\n",
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{
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"created_at": "2022-09-04T14:38:29.114122Z",
"updated_at": "2022-09-04T14:38:29.114147Z",
"structure_string": "Na6 Ho2 Cl12\n1.0\n0.000000 6.740552 -0.017965\n7.251460 0.000000 0.000000\n0.000000 -6.575418 -10.055521\nNa Ho Cl\n6 2 12\ndirect\n0.499999 0.500000 0.500000 Na\n0.500000 0.000000 -0.000000 Na\n0.289862 0.913207 0.257088 Na\n0.710137 0.413207 0.242911 Na\n0.710137 0.086793 0.742911 Na\n0.289862 0.586793 0.757088 Na\n0.000000 0.500000 0.000000 Ho\n-0.000000 0.000000 0.500000 Ho\n0.386731 0.820574 0.568551 Cl\n0.613268 0.320574 0.931448 Cl\n0.753666 0.692559 0.421258 Cl\n0.246333 0.192559 0.078741 Cl\n0.246333 0.307441 0.578741 Cl\n0.905225 0.061899 0.258929 Cl\n0.094774 0.938101 0.741071 Cl\n0.905225 0.438101 0.758929 Cl\n0.386731 0.679426 0.068551 Cl\n0.094774 0.561899 0.241071 Cl\n0.753665 0.807441 0.921258 Cl\n0.613268 0.179426 0.431449 Cl\n",
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{
"id": "jvasp-96829",
"created_at": "2022-09-04T14:36:30.979523Z",
"updated_at": "2022-09-04T14:36:30.979564Z",
"structure_string": "Si2 Ni4 P8 O28\n1.0\n4.884937 0.000000 0.000000\n-2.442468 8.231611 -2.030851\n0.000000 -0.036934 12.255196\nSi Ni P O\n2 4 8 28\ndirect\n0.671047 0.000000 0.750000 Si\n0.328954 0.000000 0.250000 Si\n0.400123 0.504594 0.370744 Ni\n0.895529 0.495406 0.129257 Ni\n0.104471 0.504595 0.870744 Ni\n0.599877 0.495406 0.629257 Ni\n0.002119 0.251797 0.634659 P\n0.805848 0.274047 0.414508 P\n-0.002119 0.748204 0.365341 P\n0.531800 0.725953 0.085492 P\n0.249678 0.251797 0.134659 P\n0.468201 0.274048 0.914508 P\n0.750322 0.748204 0.865341 P\n0.194153 0.725953 0.585492 P\n0.909829 0.694622 0.634941 O\n0.685824 0.714801 0.382439 O\n0.733983 0.416621 0.955542 O\n0.184905 0.809874 0.483495 O\n0.784794 0.694622 0.134941 O\n0.317362 0.583380 0.544459 O\n0.897985 0.389339 0.706425 O\n0.458012 0.867773 0.170100 O\n0.818373 0.912432 0.826257 O\n0.375031 0.190126 0.016506 O\n0.682638 0.416621 0.455542 O\n0.491354 0.389339 0.206425 O\n0.314176 0.285200 0.617562 O\n0.094059 0.912431 0.326257 O\n0.215206 0.305378 0.865060 O\n0.624969 0.809874 0.983495 O\n0.508646 0.610661 0.793575 O\n0.541989 0.132228 0.829900 O\n0.102015 0.610661 0.293575 O\n0.409761 0.867773 0.670100 O\n0.590240 0.132227 0.329900 O\n0.028977 0.714801 0.882439 O\n0.971024 0.285199 0.117561 O\n0.181628 0.087569 0.173743 O\n0.815096 0.190127 0.516506 O\n0.905942 0.087569 0.673743 O\n0.090172 0.305378 0.365060 O\n0.266017 0.583379 0.044459 O\n",
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{
"id": "jvasp-95362",
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"structure_string": "K12 N4 O16\n1.0\n5.681209 -0.000000 0.000000\n-0.000000 7.949375 0.000000\n0.000000 0.000000 10.909675\nK N O\n12 4 16\ndirect\n0.628239 0.750000 0.930563 K\n0.371761 0.250000 0.069437 K\n0.871762 0.750000 0.430563 K\n0.176382 0.992419 0.856244 K\n0.676382 0.007580 0.643757 K\n0.823619 0.492420 0.143757 K\n0.323618 0.507580 0.356243 K\n0.823619 0.007580 0.143757 K\n0.323618 0.992419 0.356243 K\n0.176382 0.507580 0.856244 K\n0.676382 0.492420 0.643757 K\n0.128239 0.250000 0.569437 K\n0.284325 0.750000 0.616361 N\n0.215676 0.750000 0.116360 N\n0.715676 0.250000 0.383640 N\n0.784325 0.250000 0.883640 N\n0.855033 0.104841 0.391426 O\n0.355032 0.604841 0.108575 O\n0.855033 0.395159 0.391426 O\n0.644968 0.104841 0.891426 O\n0.144968 0.895158 0.608575 O\n0.644968 0.395159 0.891426 O\n0.092317 0.750000 0.227674 O\n0.907683 0.250000 0.772327 O\n0.051944 0.750000 0.019163 O\n0.551944 0.250000 0.480837 O\n0.948056 0.250000 0.980838 O\n0.448056 0.750000 0.519163 O\n0.407683 0.750000 0.727674 O\n0.355032 0.895158 0.108575 O\n0.592317 0.250000 0.272326 O\n0.144968 0.604841 0.608575 O\n",
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{
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"structure_string": "Cd8 P4 Cl8\n1.0\n0.000000 7.805580 -0.016001\n9.042126 0.000000 0.000000\n0.000000 -3.987420 -6.972719\nCd P Cl\n8 4 8\ndirect\n0.432873 0.423802 0.727337 Cd\n0.567127 0.923802 0.772663 Cd\n0.567127 0.576199 0.272662 Cd\n0.432873 0.076198 0.227337 Cd\n0.973212 0.296971 0.795238 Cd\n0.026788 0.796972 0.704762 Cd\n0.026788 0.703029 0.204762 Cd\n0.973212 0.203029 0.295238 Cd\n0.068213 0.391725 0.557590 P\n0.931787 0.608275 0.442410 P\n0.068213 0.108275 0.057590 P\n0.931787 0.891726 0.942410 P\n0.240380 0.033162 0.694285 Cl\n0.240380 0.466839 0.194285 Cl\n0.759620 0.533162 0.805715 Cl\n0.759620 0.966839 0.305715 Cl\n0.580642 0.199071 0.575032 Cl\n0.419358 0.699071 0.924968 Cl\n0.419358 0.800929 0.424968 Cl\n0.580642 0.300929 0.075032 Cl\n",
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"formula_full": "Cd8 P4 Cl8",
"formula_reduced": "Cd2PCl2",
"formula_anonymous": "AB2C2",
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"spacegroup": 14
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{
"id": "jvasp-96763",
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"updated_at": "2022-09-04T14:36:31.426764Z",
"structure_string": "Er10 Ru10 C19\n1.0\n7.205698 0.000000 -0.000000\n-3.602849 6.815858 -2.666642\n-0.000000 -0.004919 10.035867\nEr Ru C\n10 10 19\ndirect\n0.254685 0.509369 0.214532 Er\n0.000312 0.000624 0.989484 Er\n0.477846 0.955693 0.989356 Er\n0.323039 0.646078 0.613573 Er\n0.510925 0.021850 0.363887 Er\n0.142052 0.284103 0.764622 Er\n0.821710 0.643420 0.600086 Er\n0.625861 0.251722 0.738482 Er\n0.751056 0.502112 0.239634 Er\n0.016047 0.032094 0.380434 Er\n0.219982 0.945993 0.583453 Ru\n0.935605 0.353056 0.395645 Ru\n0.095871 0.767033 0.135432 Ru\n0.671162 0.767033 0.135432 Ru\n0.598528 0.620893 0.843452 Ru\n0.022365 0.620893 0.843452 Ru\n0.417452 0.353056 0.395645 Ru\n0.726010 0.945993 0.583453 Ru\n0.893517 0.354774 0.989495 Ru\n0.461258 0.354774 0.989495 Ru\n0.868282 0.235590 0.154422 C\n0.391902 0.580082 0.989334 C\n0.188180 0.580082 0.989334 C\n0.355354 0.216106 0.555893 C\n0.860752 0.216106 0.555893 C\n0.085260 0.649573 0.422679 C\n0.564313 0.649573 0.422679 C\n0.458494 0.413341 0.631072 C\n0.135762 0.771624 0.347816 C\n0.954847 0.413341 0.631072 C\n0.183243 0.870297 0.783006 C\n0.286440 0.077041 0.195938 C\n0.790601 0.077041 0.195938 C\n0.284865 0.070459 0.824452 C\n0.687055 0.870297 0.783006 C\n0.785595 0.070459 0.824452 C\n0.367307 0.235590 0.154422 C\n0.635862 0.771624 0.347816 C\n0.788056 0.576112 0.989381 C\n",
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"formula_full": "Er10 Ru10 C19",
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{
"id": "jvasp-113004",
"created_at": "2022-09-04T14:38:46.412130Z",
"updated_at": "2022-09-04T14:38:46.412164Z",
"structure_string": "Sm4 Cr4 Sb12\n1.0\n6.090274 -0.000000 0.000000\n0.000000 6.249907 0.000000\n0.000000 0.000000 12.948289\nSm Cr Sb\n4 4 12\ndirect\n0.250000 0.506165 0.309162 Sm\n0.749999 0.493835 0.690838 Sm\n0.250000 0.006165 0.690838 Sm\n0.749999 0.993835 0.309162 Sm\n-0.000000 0.750000 0.906029 Cr\n-0.000000 0.250000 0.093971 Cr\n0.500000 0.250000 0.093971 Cr\n0.500000 0.750000 0.906029 Cr\n0.749999 -0.004323 0.775562 Sb\n0.250000 0.004323 0.224438 Sb\n0.749999 0.899866 0.063516 Sb\n0.250000 0.100135 0.936484 Sb\n0.749999 0.399866 0.936484 Sb\n-0.000000 0.250000 0.497894 Sb\n0.500000 0.750000 0.502106 Sb\n0.500000 0.250000 0.497894 Sb\n0.250000 0.504323 0.775562 Sb\n-0.000000 0.750000 0.502106 Sb\n0.250000 0.600135 0.063516 Sb\n0.749999 0.495677 0.224438 Sb\n",
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"formula_full": "Sm4 Cr4 Sb12",
"formula_reduced": "SmCrSb3",
"formula_anonymous": "ABC3",
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}