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{
"id": "jvasp-91553",
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"structure_string": "Ba2 Ag2 Se2 F2\n1.0\n4.382185 0.000000 -0.000000\n0.000000 4.382185 0.000000\n-0.000000 -0.000000 9.428448\nBa Ag Se F\n2 2 2 2\ndirect\n0.750001 0.750001 0.838559 Ba\n0.250000 0.250000 0.161441 Ba\n0.250000 0.750001 0.500000 Ag\n0.750001 0.250000 0.500000 Ag\n0.750001 0.750001 0.316788 Se\n0.250000 0.250000 0.683212 Se\n0.250000 0.750001 0.000000 F\n0.750001 0.250000 0.000000 F\n",
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{
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{
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"structure_string": "B20 Pb8 Cl4 O36\n1.0\n6.605529 0.000000 0.000000\n0.000000 11.403927 0.000000\n0.000000 0.000000 11.428218\nB Pb Cl O\n20 8 4 36\ndirect\n0.811208 0.272647 0.959309 B\n0.201935 0.324628 0.272711 B\n0.979895 0.498653 0.742228 B\n0.852474 0.694710 0.816928 B\n0.479895 -0.001347 0.757772 B\n0.201935 0.675372 0.727289 B\n0.311208 0.772647 0.540692 B\n0.036632 0.721597 0.213025 B\n0.701935 0.175372 0.772712 B\n0.979895 0.501348 0.257772 B\n0.352473 0.194710 0.683072 B\n0.479895 0.001347 0.242228 B\n0.036632 0.278403 0.786975 B\n0.852474 0.305290 0.183072 B\n0.311208 0.227353 0.459308 B\n0.701935 0.824628 0.227289 B\n0.811208 0.727353 0.040692 B\n0.536632 0.221597 0.286975 B\n0.352473 0.805290 0.316928 B\n0.536632 0.778403 0.713025 B\n0.832454 0.739435 0.478775 Pb\n0.000603 0.956863 0.746736 Pb\n0.000603 0.043137 0.253265 Pb\n0.832454 0.260565 0.521225 Pb\n0.332454 0.239435 0.021225 Pb\n0.500603 0.543137 0.246736 Pb\n0.332454 0.760565 0.978775 Pb\n0.500603 0.456863 0.753265 Pb\n0.119345 0.000000 0.000000 Cl\n0.873423 0.000000 0.500000 Cl\n0.373423 0.500000 0.000000 Cl\n0.619345 0.500000 0.500000 Cl\n0.159532 0.548165 0.707999 O\n0.328171 0.933609 0.289195 O\n0.571925 0.777716 0.321080 O\n0.071924 0.722284 0.821080 O\n0.502896 0.792709 0.582930 O\n0.328171 0.066392 0.710805 O\n0.159461 0.258687 0.381380 O\n0.944576 0.381464 0.724961 O\n0.659461 0.241313 0.881380 O\n0.002896 0.292709 0.917071 O\n0.944576 0.618536 0.275039 O\n0.918231 0.821677 0.258220 O\n0.418231 0.678323 0.758220 O\n0.571925 0.222284 0.678920 O\n0.418231 0.321677 0.241780 O\n0.002896 0.707291 0.082930 O\n0.444576 0.118536 0.224961 O\n0.254222 0.266276 0.774586 O\n0.254222 0.733724 0.225414 O\n0.444576 0.881465 0.775039 O\n0.659532 0.951836 0.207999 O\n0.918231 0.178323 0.741780 O\n0.071924 0.277716 0.178920 O\n0.754222 0.766276 0.725414 O\n0.659532 0.048164 0.792001 O\n0.828171 0.566392 0.789196 O\n0.751855 0.718843 0.927634 O\n0.502896 0.207291 0.417070 O\n0.251855 0.218843 0.572367 O\n0.828171 0.433608 0.210805 O\n0.659461 0.758688 0.118620 O\n0.159461 0.741313 0.618620 O\n0.754222 0.233724 0.274586 O\n0.251855 0.781157 0.427634 O\n0.751855 0.281157 0.072367 O\n0.159532 0.451836 0.292001 O\n",
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{
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"structure_string": "K4 C4 S4 N4\n1.0\n7.467470 0.026846 0.029901\n0.042464 6.693554 -1.626007\n0.017251 -1.133073 7.523834\nK C S N\n4 4 4 4\ndirect\n0.919866 0.213460 0.740094 K\n0.582722 0.206997 0.237468 K\n0.080082 0.786223 0.259690 K\n0.417221 0.793314 0.762753 K\n0.526860 0.751546 0.233469 C\n0.473160 0.248730 0.766738 C\n0.971549 0.755507 0.734094 C\n0.028475 0.244222 0.265694 C\n0.664792 0.707199 0.380224 S\n0.166714 0.286203 0.117100 S\n0.833266 0.713515 0.882647 S\n0.335199 0.293061 0.620002 S\n0.930401 0.207982 0.372466 N\n0.429159 0.789615 0.127922 N\n0.570878 0.210664 0.872277 N\n0.069649 0.791767 0.627353 N\n",
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{
"id": "jvasp-87170",
"created_at": "2022-09-04T14:35:45.470626Z",
"updated_at": "2022-09-04T14:35:45.470656Z",
"structure_string": "Li2 Mo2 P4 O14\n1.0\n4.909189 -0.024322 0.000000\n-2.366438 6.705366 0.000000\n0.000000 0.000000 8.407415\nLi Mo P O\n2 2 4 14\ndirect\n0.817035 0.833272 0.142844 Li\n0.182964 0.166729 0.642844 Li\n0.213796 0.226858 0.998338 Mo\n0.786203 0.773142 0.498338 Mo\n0.590914 0.966407 0.821150 P\n0.409088 0.033595 0.321150 P\n0.197593 0.576461 0.711951 P\n0.802407 0.423540 0.211951 P\n0.241062 0.012129 0.164376 O\n0.391043 0.091085 0.816987 O\n0.374232 0.583192 0.560810 O\n0.131023 0.374922 0.795297 O\n0.868979 0.625079 0.295297 O\n0.625769 0.416809 0.060810 O\n0.790907 0.006624 0.966351 O\n0.072239 0.370497 0.180698 O\n0.927761 0.629505 0.680699 O\n0.605443 0.264451 0.341101 O\n0.209092 0.993376 0.466351 O\n0.758938 0.987871 0.664376 O\n0.394559 0.735549 0.841101 O\n0.608956 0.908915 0.316986 O\n",
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{
"id": "jvasp-98599",
"created_at": "2022-09-04T14:35:52.501528Z",
"updated_at": "2022-09-04T14:35:52.501549Z",
"structure_string": "P2 H16 I2 N8\n1.0\n8.489867 -0.006789 0.000004\n-0.006789 8.489861 -0.000006\n0.000007 -0.000006 4.630399\nP H I N\n2 16 2 8\ndirect\n0.750000 0.250000 0.498707 P\n0.250001 0.749999 0.501283 P\n0.167991 0.975958 0.261528 H\n0.832315 0.476079 0.258966 H\n0.667685 0.023921 0.258968 H\n0.332010 0.524042 0.261528 H\n0.167682 0.523923 0.741033 H\n0.332319 0.976075 0.741031 H\n0.667990 0.475958 0.738473 H\n0.832011 0.024041 0.738472 H\n0.476076 0.832319 0.741031 H\n0.023924 0.667680 0.741034 H\n0.524043 0.332010 0.738473 H\n0.024041 0.832009 0.261528 H\n0.523921 0.167684 0.258969 H\n0.976080 0.332315 0.258965 H\n0.475958 0.667990 0.261528 H\n0.975960 0.167989 0.738471 H\n0.250000 0.250000 0.000001 I\n0.750000 0.750000 -0.000001 I\n0.128749 0.628748 0.659693 N\n0.628923 0.371077 0.657066 N\n0.871079 0.128922 0.657064 N\n0.371251 0.871251 0.659691 N\n0.871253 0.371253 0.340301 N\n0.371079 0.628920 0.342936 N\n0.128920 0.871079 0.342939 N\n0.628747 0.128747 0.340302 N\n",
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{
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"structure_string": "B4 Pb12 O16 F4\n1.0\n6.501188 0.000000 0.000000\n-0.000000 7.683158 0.000000\n0.000000 0.000000 12.110200\nB Pb O F\n4 12 16 4\ndirect\n0.250000 0.978322 0.500000 B\n0.750000 0.021678 0.000000 B\n0.750000 0.021678 0.500000 B\n0.250000 0.978322 0.000000 B\n0.450762 0.891647 0.750000 Pb\n0.549238 0.108353 0.250000 Pb\n0.950763 0.108353 0.750000 Pb\n0.049238 0.891647 0.250000 Pb\n0.470564 0.333071 0.895031 Pb\n0.529436 0.666929 0.395031 Pb\n0.970565 0.666929 0.604969 Pb\n0.470564 0.333071 0.604969 Pb\n0.529436 0.666929 0.104969 Pb\n0.970565 0.666929 0.895031 Pb\n0.029436 0.333071 0.395031 Pb\n0.029436 0.333071 0.104969 Pb\n0.203405 0.067813 0.096361 O\n0.750000 0.202666 0.000000 O\n0.250000 0.797334 0.500000 O\n0.250000 0.797334 0.000000 O\n0.750000 0.202666 0.500000 O\n0.703405 0.932187 0.403639 O\n0.296595 0.067813 0.903639 O\n0.796595 0.932187 0.596361 O\n0.090068 0.806360 0.750000 O\n0.703405 0.932187 0.096361 O\n0.796595 0.932187 0.903639 O\n0.203405 0.067813 0.403639 O\n0.590068 0.193640 0.750000 O\n0.409932 0.806360 0.250000 O\n0.909932 0.193640 0.250000 O\n0.296595 0.067813 0.596361 O\n0.804906 0.578113 0.250000 F\n0.304906 0.421887 0.250000 F\n0.695094 0.578113 0.750000 F\n0.195094 0.421887 0.750000 F\n",
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{
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"structure_string": "Fe2 W2 Cl2 O8\n1.0\n5.350077 0.000000 -0.000000\n0.000000 6.730416 -0.000000\n0.000000 0.000000 6.730416\nFe W Cl O\n2 2 2 8\ndirect\n0.281944 0.250000 0.250000 Fe\n0.718056 0.750000 0.750000 Fe\n0.000000 0.250000 0.750000 W\n0.000000 0.750000 0.250000 W\n0.305135 0.750000 0.750000 Cl\n0.694865 0.250000 0.250000 Cl\n0.198499 0.250000 0.534623 O\n0.198499 0.965378 0.250000 O\n0.801501 0.034622 0.750000 O\n0.801501 0.465378 0.750000 O\n0.801501 0.750000 0.465378 O\n0.198499 0.534623 0.250000 O\n0.198499 0.250000 0.965378 O\n0.801501 0.750000 0.034622 O\n",
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{
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"updated_at": "2022-09-04T14:35:43.247524Z",
"structure_string": "Ca2 Si2 Sn2 O10\n1.0\n6.647830 -0.064934 -2.809800\n-0.044925 4.526417 3.397631\n0.028845 -4.466036 3.295044\nCa Si Sn O\n2 2 2 10\ndirect\n0.781296 0.829742 0.151371 Ca\n0.218702 0.170257 0.848628 Ca\n0.252088 0.822539 0.187002 Si\n0.747910 0.177460 0.812997 Si\n0.499999 0.499999 0.499999 Sn\n-0.000001 0.499999 0.499999 Sn\n0.248907 0.414866 0.595601 O\n0.751091 0.585133 0.404398 O\n0.073138 0.750976 0.903986 O\n0.926861 0.249023 0.096013 O\n0.403970 0.112210 0.230449 O\n0.596029 0.887789 0.769549 O\n0.627682 0.390749 0.818408 O\n0.372316 0.609250 0.181590 O\n0.865726 0.166911 0.585713 O\n0.134272 0.833088 0.414285 O\n",
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{
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"created_at": "2022-09-04T14:35:40.918655Z",
"updated_at": "2022-09-04T14:35:40.918677Z",
"structure_string": "Ba4 Ce1 Mn3 O12\n1.0\n5.587071 -0.006444 8.473582\n2.537319 4.977691 8.473582\n-0.010531 -0.006444 10.149721\nBa Ce Mn O\n4 1 3 12\ndirect\n0.282644 0.282644 0.282643 Ba\n0.131081 0.131081 0.131081 Ba\n0.717356 0.717357 0.717356 Ba\n0.868919 0.868920 0.868918 Ba\n0.000000 0.000000 0.000000 Ce\n0.414047 0.414047 0.414046 Mn\n0.585953 0.585954 0.585953 Mn\n0.500000 0.500001 0.499999 Mn\n0.776834 0.311231 0.776834 O\n0.605808 0.605809 0.163399 O\n0.163399 0.605809 0.605808 O\n0.394191 0.394192 0.836600 O\n0.836601 0.394192 0.394191 O\n0.223165 0.223166 0.688769 O\n0.394191 0.836601 0.394191 O\n0.311230 0.776835 0.776834 O\n0.605808 0.163400 0.605808 O\n0.776835 0.776835 0.311230 O\n0.688770 0.223166 0.223165 O\n0.223165 0.688770 0.223165 O\n",
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"created_at": "2022-09-04T14:35:42.639753Z",
"updated_at": "2022-09-04T14:35:42.639786Z",
"structure_string": "Li4 Nb4 Zn4 O16\n1.0\n6.140072 -0.000000 -0.000000\n-0.000000 6.140072 0.000000\n-0.000000 0.000000 8.450348\nLi Nb Zn O\n4 4 4 16\ndirect\n0.212550 0.000000 0.250000 Li\n0.000000 0.212550 0.000000 Li\n0.000000 0.787450 0.500000 Li\n0.787450 0.000000 0.750000 Li\n0.212412 0.500000 0.250000 Nb\n0.787588 0.500000 0.750000 Nb\n0.500000 0.787588 0.500000 Nb\n0.500000 0.212412 0.000000 Nb\n0.741445 0.258554 0.375000 Zn\n0.741445 0.741445 0.125000 Zn\n0.258554 0.741445 0.875000 Zn\n0.258554 0.258554 0.625000 Zn\n0.734828 0.481573 0.985192 O\n0.265171 0.518426 0.485192 O\n0.518426 0.734828 0.735192 O\n0.265171 0.481573 0.014808 O\n0.015222 0.260508 0.251167 O\n0.739491 0.984777 0.498833 O\n0.984777 0.739491 0.751167 O\n0.260508 0.984777 0.501167 O\n0.739491 0.015222 0.001167 O\n0.481573 0.265171 0.235192 O\n0.260508 0.015222 0.998833 O\n0.518426 0.265171 0.764808 O\n0.481573 0.734828 0.264808 O\n0.015222 0.739491 0.248833 O\n0.734828 0.518426 0.514808 O\n0.984777 0.260508 0.748833 O\n",
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],
"chemical_system": "Li-Nb-O-Zn",
"density": 4.779741954973137,
"density_atomic": 0.0878894019702128,
"volume": 318.5822109642943,
"volume_molar": 6.851953278782127,
"formula_full": "Li4 Nb4 Zn4 O16",
"formula_reduced": "LiNbZnO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.9842291142857145,
"spacegroup": 95
},
{
"id": "jvasp-87903",
"created_at": "2022-09-04T14:35:43.271675Z",
"updated_at": "2022-09-04T14:35:43.271723Z",
"structure_string": "Ba1 Sm2 Co1 O5\n1.0\n3.589572 0.000032 -1.037396\n-0.738846 5.276313 -2.556823\n0.040435 0.024820 6.869191\nBa Sm Co O\n1 2 1 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.797048 0.297050 0.594097 Sm\n0.202952 0.702949 0.405902 Sm\n0.499996 0.500000 -0.000000 Co\n0.352715 0.596021 0.705442 O\n0.647286 0.403978 0.294558 O\n0.647283 0.890562 0.294572 O\n0.352718 0.109437 0.705427 O\n0.000003 0.500000 0.000000 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Ba",
"Sm",
"Co",
"O"
],
"chemical_system": "Ba-Co-O-Sm",
"density": 7.3378439354980065,
"density_atomic": 0.06892919946823389,
"volume": 130.5687585149986,
"volume_molar": 8.736704918175223,
"formula_full": "Ba1 Sm2 Co1 O5",
"formula_reduced": "BaSm2CoO5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 2.064906902222222,
"spacegroup": 71
}
]
}