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{
"id": "jvasp-57323",
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"updated_at": "2022-09-04T14:38:14.958377Z",
"structure_string": "Sr6 Li2 Cr2 N8 O1\n1.0\n6.162044 -0.003735 -0.005010\n2.331941 6.444382 -0.006377\n1.935512 0.363379 7.249626\nSr Li Cr N O\n6 2 2 8 1\ndirect\n0.199937 0.379369 0.300727 Sr\n0.293589 0.864710 0.071715 Sr\n0.700962 0.188691 0.464813 Sr\n0.299037 0.811308 0.535187 Sr\n0.706410 0.135289 0.928285 Sr\n0.800063 0.620630 0.699273 Sr\n0.226794 0.509965 0.908218 Li\n0.773206 0.490034 0.091782 Li\n0.212517 0.212877 0.750389 Cr\n0.787482 0.787122 0.249611 Cr\n0.014036 0.181167 0.634115 N\n0.532808 0.010096 0.264874 N\n0.985963 0.818832 0.365885 N\n0.713067 0.568446 0.356406 N\n0.923104 0.743807 0.016813 N\n0.286932 0.431553 0.643594 N\n0.467191 0.989903 0.735126 N\n0.076895 0.256192 0.983187 N\n0.500000 0.499999 -0.000000 O\n",
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{
"id": "jvasp-12698",
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"updated_at": "2022-09-04T14:38:10.675162Z",
"structure_string": "Ca2 Mn1 P2 H4 O10\n1.0\n5.539257 0.002776 -0.012297\n-1.870724 5.473976 0.002277\n-1.440320 -0.503689 6.404792\nCa Mn P H O\n2 1 2 4 10\ndirect\n0.331552 0.600754 0.233166 Ca\n0.668450 0.399248 0.766834 Ca\n0.000000 0.000000 0.000000 Mn\n0.351278 0.753173 0.766556 P\n0.648723 0.246828 0.233444 P\n0.808950 0.065918 0.562961 H\n0.191052 0.934084 0.437039 H\n0.084395 0.280503 0.658056 H\n0.915607 0.719498 0.341944 H\n0.697521 0.459298 0.400523 O\n0.383940 0.998244 0.669684 O\n0.616062 0.001757 0.330316 O\n0.121010 0.692058 0.881016 O\n0.932925 0.154516 0.698770 O\n0.604104 0.754605 0.931522 O\n0.395898 0.245396 0.068478 O\n0.302480 0.540703 0.599477 O\n0.878991 0.307943 0.118984 O\n0.067077 0.845485 0.301230 O\n",
"nsites": 19,
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"formula_full": "Ca2 Mn1 P2 H4 O10",
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{
"id": "jvasp-117447",
"created_at": "2022-09-04T14:38:27.536538Z",
"updated_at": "2022-09-04T14:38:27.536556Z",
"structure_string": "Na6 Ni2 B2 P2 O14\n1.0\n6.691042 -0.000000 0.000000\n0.000000 5.069685 0.165885\n0.000000 0.033398 8.741283\nNa Ni B P O\n6 2 2 2 14\ndirect\n0.750000 0.227251 0.920685 Na\n0.990877 0.745873 0.733299 Na\n0.509122 0.745873 0.733299 Na\n0.490877 0.254128 0.266700 Na\n0.009122 0.254128 0.266700 Na\n0.250000 0.772751 0.079314 Na\n0.250000 0.217604 0.661495 Ni\n0.750000 0.782397 0.338504 Ni\n0.750000 0.724363 0.071110 B\n0.250000 0.275639 0.928890 B\n0.750000 0.279505 0.580373 P\n0.250000 0.720496 0.419626 P\n0.750000 0.523802 0.184912 O\n0.066865 0.786450 0.316464 O\n0.433135 0.786450 0.316464 O\n0.250000 0.416979 0.463874 O\n0.750000 0.127107 0.431282 O\n0.250000 0.872894 0.568717 O\n0.750000 0.694803 0.919975 O\n0.566865 0.213551 0.683535 O\n0.933135 0.213551 0.683535 O\n0.250000 0.476200 0.815087 O\n0.250000 0.034468 0.856556 O\n0.750000 0.965533 0.143443 O\n0.750000 0.583022 0.536125 O\n0.250000 0.305198 0.080025 O\n",
"nsites": 26,
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{
"id": "jvasp-46403",
"created_at": "2022-09-04T14:38:10.760045Z",
"updated_at": "2022-09-04T14:38:10.760082Z",
"structure_string": "Li1 Sb1 Te2 W1 O12\n1.0\n5.084708 0.003518 0.001537\n-0.004477 5.332048 -0.048297\n-0.021744 -0.457611 7.357129\nLi Sb Te W O\n1 1 2 1 12\ndirect\n0.998716 0.578382 0.715288 Li\n0.499301 0.500071 0.491329 Sb\n0.503904 0.507095 -0.000941 Te\n0.000447 0.003702 0.496480 Te\n0.001711 0.012926 0.004065 W\n0.694572 0.193485 0.940042 O\n0.821232 0.314707 0.569521 O\n0.193329 0.310945 0.058447 O\n0.637448 0.505743 0.241295 O\n0.364408 0.496926 0.753068 O\n0.166121 0.679261 0.443874 O\n0.875381 0.005828 0.246634 O\n0.303087 0.811583 0.057746 O\n0.112019 -0.009880 0.752415 O\n0.316804 0.173300 0.431374 O\n0.812186 0.690332 0.933859 O\n0.699338 0.811201 0.572704 O\n",
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],
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"density_atomic": 0.08527555914032568,
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"formula_full": "Li1 Sb1 Te2 W1 O12",
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{
"id": "jvasp-55788",
"created_at": "2022-09-04T14:38:16.383247Z",
"updated_at": "2022-09-04T14:38:16.383269Z",
"structure_string": "Na6 Fe2 P2 C2 O14\n1.0\n0.000000 5.150618 -0.011981\n6.581879 0.000000 0.000000\n0.000000 -0.100819 -9.024482\nNa Fe P C O\n6 2 2 2 14\ndirect\n0.751400 0.999926 0.262746 Na\n0.248600 0.000074 0.737254 Na\n0.765768 0.250000 0.917842 Na\n0.234232 0.750000 0.082158 Na\n0.248600 0.499926 0.737254 Na\n0.751400 0.500074 0.262746 Na\n0.779263 0.750000 0.645149 Fe\n0.220737 0.250000 0.354851 Fe\n0.298573 0.750000 0.413063 P\n0.701428 0.250000 0.586937 P\n0.272136 0.250000 0.058953 C\n0.727864 0.750000 0.941047 C\n0.517273 0.750000 0.860956 O\n0.048253 0.250000 0.124755 O\n0.401212 0.250000 0.562060 O\n0.598789 0.750000 0.437940 O\n0.283488 0.250000 0.915796 O\n0.716513 0.750000 0.084203 O\n0.222607 0.561577 0.317329 O\n0.777393 0.061577 0.682671 O\n0.777393 0.438423 0.682671 O\n0.222607 0.938423 0.317329 O\n0.161818 0.750000 0.564203 O\n0.482727 0.250000 0.139043 O\n0.838182 0.250000 0.435797 O\n0.951747 0.750000 0.875244 O\n",
"nsites": 26,
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],
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"formula_full": "Na6 Fe2 P2 C2 O14",
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{
"id": "jvasp-108687",
"created_at": "2022-09-04T14:38:16.378376Z",
"updated_at": "2022-09-04T14:38:16.378386Z",
"structure_string": "Ba1 Tm1 Fe1 Cu1 O5\n1.0\n3.870666 0.000000 0.000000\n0.000000 3.870666 0.000000\n-0.000000 -0.000000 7.627672\nBa Tm Fe Cu O\n1 1 1 1 5\ndirect\n0.500000 0.500000 0.730460 Ba\n0.500000 0.500000 0.204011 Tm\n0.000000 0.000000 0.441192 Fe\n0.000000 0.000000 0.002950 Cu\n0.500000 0.000000 0.025372 O\n-0.000000 0.500000 0.025372 O\n0.500000 0.000000 0.387235 O\n-0.000000 0.500000 0.387235 O\n0.000000 0.000000 0.684173 O\n",
"nsites": 9,
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],
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"density": 7.347422700320451,
"density_atomic": 0.07875517567970876,
"volume": 114.27820358883214,
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"formula_full": "Ba1 Tm1 Fe1 Cu1 O5",
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},
{
"id": "jvasp-44555",
"created_at": "2022-09-04T14:38:15.447269Z",
"updated_at": "2022-09-04T14:38:15.447293Z",
"structure_string": "K2 Si2 P2 C2 O14\n1.0\n0.000000 4.877628 -0.405292\n5.963782 0.000000 0.000000\n0.000000 0.677289 -9.251108\nK Si P C O\n2 2 2 2 14\ndirect\n0.899059 0.702735 0.158422 K\n0.100941 0.202736 0.841578 K\n0.273745 0.228963 0.343150 Si\n0.726256 0.728963 0.656850 Si\n0.295107 0.729769 0.440719 P\n0.704893 0.229769 0.559281 P\n0.464488 0.230445 0.103134 C\n0.535513 0.730445 0.896866 C\n0.400892 0.730320 0.782401 O\n0.729609 0.430643 0.659635 O\n0.728900 0.028231 0.659279 O\n0.070026 0.730091 0.574356 O\n0.417609 0.229253 0.508436 O\n0.582392 0.729253 0.491564 O\n0.599108 0.230320 0.217599 O\n0.271100 0.528231 0.340721 O\n0.270391 0.930643 0.340365 O\n0.806505 0.730459 0.844346 O\n0.193496 0.230459 0.155654 O\n0.431263 0.731238 0.026701 O\n0.929975 0.230091 0.425644 O\n0.568737 0.231238 -0.026701 O\n",
"nsites": 22,
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],
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"formula_full": "K2 Si2 P2 C2 O14",
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{
"id": "jvasp-42168",
"created_at": "2022-09-04T14:38:16.412983Z",
"updated_at": "2022-09-04T14:38:16.413008Z",
"structure_string": "Li4 Mn2 C2 S2 O14\n1.0\n0.000000 4.816383 -0.036498\n6.387049 0.000000 0.000000\n0.000000 -1.197119 -9.063637\nLi Mn C S O\n4 2 2 2 14\ndirect\n0.783249 0.483267 0.167661 Li\n0.783249 0.016733 0.167661 Li\n0.216751 0.983267 0.832340 Li\n0.216751 0.516733 0.832340 Li\n0.255951 0.250000 0.366196 Mn\n0.744049 0.750000 0.633804 Mn\n0.272606 0.250000 0.070967 C\n0.727393 0.750000 0.929034 C\n0.234101 0.750000 0.396643 S\n0.765898 0.250000 0.603357 S\n0.518788 0.750000 0.820228 O\n0.873913 0.063256 0.687940 O\n0.873913 0.436744 0.687940 O\n0.149881 0.750000 0.546567 O\n0.453301 0.250000 0.586722 O\n0.546698 0.750000 0.413278 O\n0.021577 0.250000 0.107482 O\n0.126086 0.563256 0.312060 O\n0.126086 0.936745 0.312060 O\n0.481212 0.250000 0.179773 O\n0.978422 0.750000 0.892519 O\n0.677366 0.750000 0.063334 O\n0.850118 0.250000 0.453434 O\n0.322633 0.250000 0.936666 O\n",
"nsites": 24,
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],
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"volume": 279.09896540044724,
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"formula_full": "Li4 Mn2 C2 S2 O14",
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{
"id": "jvasp-45132",
"created_at": "2022-09-04T14:38:10.834119Z",
"updated_at": "2022-09-04T14:38:10.834144Z",
"structure_string": "Na6 Co2 Si2 C2 O14\n1.0\n0.000000 5.131422 -0.059917\n6.295769 0.000000 0.000000\n0.000000 -0.092561 -9.197250\nNa Co Si C O\n6 2 2 2 14\ndirect\n0.231465 0.750000 0.099265 Na\n0.747923 -0.001217 0.258680 Na\n0.747923 0.501217 0.258680 Na\n0.252077 0.498783 0.741321 Na\n0.252077 0.001217 0.741321 Na\n0.768535 0.250000 0.900735 Na\n0.211505 0.250000 0.352787 Co\n0.788495 0.750000 0.647213 Co\n0.679707 0.250000 0.569898 Si\n0.320293 0.750000 0.430102 Si\n0.277475 0.250000 0.058768 C\n0.722525 0.750000 0.941232 C\n0.487938 0.750000 0.894165 O\n0.741523 0.045409 0.679432 O\n0.741523 0.454591 0.679432 O\n0.359864 0.250000 0.541295 O\n0.157554 0.750000 0.580830 O\n0.842446 0.250000 0.419170 O\n0.775977 0.750000 0.078615 O\n0.258477 0.545409 0.320568 O\n0.258477 0.954591 0.320568 O\n0.512062 0.250000 0.105835 O\n0.080755 0.250000 0.150722 O\n0.919245 0.750000 0.849278 O\n0.640136 0.750000 0.458706 O\n0.224023 0.250000 0.921386 O\n",
"nsites": 26,
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"elements": [
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],
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"density_atomic": 0.08749390653185012,
"volume": 297.163551504416,
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"formula_full": "Na6 Co2 Si2 C2 O14",
"formula_reduced": "Na3CoSiCO7",
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},
{
"id": "jvasp-44457",
"created_at": "2022-09-04T14:38:10.961258Z",
"updated_at": "2022-09-04T14:38:10.961292Z",
"structure_string": "Na6 Mn2 Si2 C2 O14\n1.0\n0.000000 5.213041 -0.046256\n6.414646 0.000000 0.000000\n0.000000 -0.164957 -9.144013\nNa Mn Si C O\n6 2 2 2 14\ndirect\n0.219832 0.750000 0.096357 Na\n0.740556 0.998107 0.260576 Na\n0.740556 0.501894 0.260576 Na\n0.259443 0.498107 0.739424 Na\n0.259443 0.001893 0.739424 Na\n0.780167 0.250000 0.903643 Na\n0.216215 0.250000 0.354720 Mn\n0.783784 0.750000 0.645280 Mn\n0.687249 0.250000 0.572316 Si\n0.312751 0.750000 0.427684 Si\n0.282729 0.250000 0.054260 C\n0.717270 0.750000 0.945740 C\n0.487400 0.750000 0.894328 O\n0.749379 0.047230 0.679458 O\n0.749379 0.452771 0.679458 O\n0.370667 0.250000 0.542056 O\n0.160806 0.750000 0.580847 O\n0.839193 0.250000 0.419153 O\n0.764969 0.750000 0.084606 O\n0.250620 0.547230 0.320542 O\n0.250620 0.952771 0.320542 O\n0.512599 0.250000 0.105672 O\n0.086457 0.250000 0.143782 O\n0.913542 0.750000 0.856218 O\n0.629332 0.750000 0.457944 O\n0.235030 0.250000 0.915394 O\n",
"nsites": 26,
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"formula_full": "Na6 Mn2 Si2 C2 O14",
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{
"id": "jvasp-112284",
"created_at": "2022-09-04T14:38:26.306066Z",
"updated_at": "2022-09-04T14:38:26.306077Z",
"structure_string": "Li2 Cu2 H2 S2 O10\n1.0\n5.675927 0.000000 0.000000\n0.000000 4.534374 0.293422\n-0.000000 -0.811461 7.545519\nLi Cu H S O\n2 2 2 2 10\ndirect\n0.750000 0.813193 0.651427 Li\n0.250000 0.186806 0.348573 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 -0.000000 -0.000000 Cu\n0.750000 0.328477 0.827951 H\n0.250000 0.671522 0.172049 H\n0.250000 0.432526 0.737400 S\n0.750000 0.567473 0.262600 S\n0.965405 0.386248 0.258020 O\n0.534596 0.386248 0.258020 O\n0.750000 0.794491 0.404277 O\n0.250000 0.205508 0.595722 O\n0.250000 0.276874 0.918015 O\n0.034596 0.613751 0.741980 O\n0.750000 0.116153 0.846409 O\n0.250000 0.883846 0.153591 O\n0.465404 0.613751 0.741980 O\n0.750000 0.723126 0.081985 O\n",
"nsites": 18,
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"elements": [
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],
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"volume": 195.5487720193674,
"volume_molar": 6.542345725254333,
"formula_full": "Li2 Cu2 H2 S2 O10",
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{
"id": "jvasp-95696",
"created_at": "2022-09-04T14:35:55.662490Z",
"updated_at": "2022-09-04T14:35:55.662527Z",
"structure_string": "Ba10 Er4 Zr2 Al4 O26\n1.0\n5.987120 -0.000000 0.000000\n-2.993560 5.184998 -0.000000\n0.000000 -0.000000 25.064879\nBa Er Zr Al O\n10 4 2 4 26\ndirect\n0.000000 0.000000 0.362146 Ba\n0.666667 0.333333 0.958099 Ba\n0.000000 0.000000 0.637855 Ba\n0.000000 0.000000 0.862146 Ba\n0.666667 0.333333 0.541901 Ba\n0.333333 0.666667 0.458099 Ba\n0.000000 0.000000 0.137855 Ba\n0.333333 0.666667 0.041901 Ba\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.103444 Er\n0.333333 0.666667 0.896556 Er\n0.333333 0.666667 0.603444 Er\n0.666667 0.333333 0.396556 Er\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.666667 0.333333 0.819330 Al\n0.333333 0.666667 0.180670 Al\n0.666667 0.333333 0.680670 Al\n0.333333 0.666667 0.319330 Al\n0.674373 0.837187 0.550230 O\n0.666667 0.333333 0.750000 O\n0.495247 0.504753 0.342195 O\n0.674373 0.837187 0.949770 O\n0.504753 0.009507 0.842195 O\n0.162813 0.837187 0.550230 O\n0.504753 0.495247 0.657805 O\n0.162813 0.325627 0.949770 O\n0.495247 0.504753 0.157805 O\n0.325627 0.162813 0.449770 O\n0.990493 0.495247 0.842195 O\n0.009507 0.504753 0.342195 O\n0.162813 0.837187 0.949770 O\n0.990493 0.495247 0.657805 O\n0.325627 0.162813 0.050230 O\n0.837187 0.162813 0.449770 O\n0.009507 0.504753 0.157805 O\n0.495247 0.990493 0.157805 O\n0.837187 0.162813 0.050230 O\n0.504753 0.495247 0.842195 O\n0.162813 0.325627 0.550230 O\n0.333333 0.666667 0.250000 O\n0.837187 0.674373 0.449770 O\n0.837187 0.674373 0.050230 O\n0.504753 0.009507 0.657805 O\n0.495247 0.990493 0.342195 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Ba",
"Er",
"Zr",
"Al",
"O"
],
"chemical_system": "Al-Ba-Er-O-Zr",
"density": 5.8659542439891235,
"density_atomic": 0.05911880723369233,
"volume": 778.0941827558421,
"volume_molar": 10.186505854549665,
"formula_full": "Ba10 Er4 Zr2 Al4 O26",
"formula_reduced": "Ba5Er2ZrAl2O13",
"formula_anonymous": "AB2C2D5E13",
"energy_above_hull": 2.0965054543478256,
"spacegroup": 194
}
]
}