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{
"id": "oqmd-1488006",
"created_at": "2022-09-04T15:53:02.766615Z",
"updated_at": "2022-09-04T15:53:02.766646Z",
"structure_string": "K2 Rb2 Si2 Se2 S2 O2\n1.0\n6.654523 0.000000 0.000000\n3.245343 6.558527 0.000000\n3.066017 -0.539963 7.635262\nK O Rb S Se Si\n2 2 2 2 2 2\ndirect\n0.316508 0.286588 0.124254 K\n0.683492 0.713412 0.875746 K\n0.332167 0.484528 0.489026 O\n0.667833 0.515472 0.510974 O\n0.891446 0.866954 0.329192 Rb\n0.108554 0.133046 0.670808 Rb\n0.417846 0.851680 0.282760 S\n0.582154 0.148320 0.717240 S\n0.802559 0.317365 0.120645 Se\n0.197441 0.682635 0.879355 Se\n0.553570 0.548822 0.347892 Si\n0.446430 0.451178 0.652108 Si\n",
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{
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"updated_at": "2022-09-04T15:53:02.465297Z",
"structure_string": "K2 Rb2 Si2 Se2 S2 O2\n1.0\n6.660520 0.000000 0.000000\n3.272392 6.356956 0.000000\n0.403898 2.853681 7.404552\nK O Rb S Se Si\n2 2 2 2 2 2\ndirect\n0.947733 0.795679 0.353661 K\n0.052267 0.204321 0.646339 K\n0.824775 0.525694 0.269874 O\n0.175225 0.474306 0.730126 O\n0.237315 0.263789 0.132517 Rb\n0.762685 0.736211 0.867483 Rb\n0.311539 0.773680 0.077477 S\n0.688461 0.226320 0.922523 S\n0.550623 0.247416 0.477846 Se\n0.449377 0.752584 0.522154 Se\n0.566224 0.581080 0.296337 Si\n0.433776 0.418920 0.703663 Si\n",
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{
"id": "oqmd-1487896",
"created_at": "2022-09-04T15:53:02.326821Z",
"updated_at": "2022-09-04T15:53:02.326840Z",
"structure_string": "K2 Rb2 Si2 Se2 S2 O2\n1.0\n6.658733 0.000000 0.000000\n2.948619 6.333316 0.000000\n2.906540 0.349499 8.123848\nK O Rb S Se Si\n2 2 2 2 2 2\ndirect\n0.854754 0.978812 0.334096 K\n0.145246 0.021188 0.665904 K\n0.092617 0.605064 0.166139 O\n0.907383 0.394936 0.833861 O\n0.637885 0.645075 0.115893 Rb\n0.362115 0.354925 0.884107 Rb\n0.360303 0.122848 0.258292 S\n0.639697 0.877152 0.741708 S\n0.776319 0.436519 0.492540 Se\n0.223681 0.563481 0.507460 Se\n0.133201 0.433721 0.314420 Si\n0.866799 0.566279 0.685580 Si\n",
"nsites": 12,
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"elements": [
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"volume": 342.5977825370961,
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"formula_full": "K2 Rb2 Si2 Se2 S2 O2",
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},
{
"id": "oqmd-1488228",
"created_at": "2022-09-04T15:53:04.034303Z",
"updated_at": "2022-09-04T15:53:04.034327Z",
"structure_string": "K2 Rb2 Si2 Se2 S2 O2\n1.0\n6.825950 0.000000 0.000000\n3.338189 6.264747 0.000000\n0.642726 2.903548 7.285871\nK O Rb S Se Si\n2 2 2 2 2 2\ndirect\n0.241368 0.283628 0.131495 K\n0.758632 0.716372 0.868505 K\n0.829062 0.509679 0.256713 O\n0.170938 0.490321 0.743287 O\n0.942343 0.812845 0.346594 Rb\n0.057657 0.187155 0.653406 Rb\n0.327251 0.783483 0.069685 S\n0.672749 0.216517 0.930315 S\n0.534506 0.252097 0.479128 Se\n0.465494 0.747903 0.520872 Se\n0.574176 0.577266 0.291013 Si\n0.425824 0.422734 0.708987 Si\n",
"nsites": 12,
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"elements": [
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"density": 2.981166110479144,
"density_atomic": 0.038515286157806805,
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{
"id": "oqmd-677286",
"created_at": "2022-09-04T15:33:39.071369Z",
"updated_at": "2022-09-04T15:33:39.071398Z",
"structure_string": "K4 Na4 Ti4 Sn4 P8 O40\n1.0\n12.866073 0.000000 0.000000\n0.000000 10.679677 0.000000\n0.000000 0.000000 6.333626\nK Na O P Sn Ti\n4 4 40 8 4 4\ndirect\n0.401447 0.582515 0.170203 K\n0.901447 0.582515 0.329797 K\n0.098553 0.082515 0.670204 K\n0.598553 0.082515 0.829796 K\n0.648203 0.807052 0.245990 Na\n0.148203 0.807052 0.254011 Na\n0.851797 0.307051 0.745990 Na\n0.351797 0.307051 0.754010 Na\n0.249053 0.148030 0.002447 O\n0.012012 0.392626 0.014638 O\n0.234199 0.406778 0.015025 O\n0.987252 0.161734 0.015512 O\n0.777890 0.157863 0.018411 O\n0.760835 0.418646 0.025859 O\n0.410374 0.298730 0.182172 O\n0.388148 0.010980 0.184477 O\n0.595920 0.255796 0.190425 O\n0.610203 0.541488 0.198652 O\n0.110203 0.541488 0.301347 O\n0.095920 0.255796 0.309575 O\n0.888148 0.010980 0.315522 O\n0.910373 0.298730 0.317829 O\n0.260835 0.418646 0.474141 O\n0.277890 0.157863 0.481588 O\n0.487252 0.161734 0.484487 O\n0.734199 0.406778 0.484975 O\n0.512012 0.392626 0.485362 O\n0.749053 0.148030 0.497552 O\n0.250947 0.648029 0.502448 O\n0.487987 0.892626 0.514639 O\n0.265801 0.906778 0.515024 O\n0.512748 0.661734 0.515514 O\n0.722110 0.657864 0.518411 O\n0.739165 0.918646 0.525860 O\n0.089626 0.798730 0.682172 O\n0.111852 0.510980 0.684478 O\n0.904080 0.755796 0.690424 O\n0.889797 0.041488 0.698652 O\n0.389797 0.041488 0.801348 O\n0.404080 0.755796 0.809576 O\n0.611852 0.510980 0.815522 O\n0.589627 0.798730 0.817828 O\n0.239165 0.918646 0.974140 O\n0.222110 0.657864 0.981589 O\n0.012747 0.661734 0.984487 O\n0.765801 0.906778 0.984976 O\n0.987988 0.892626 0.985361 O\n0.750947 0.648029 0.997552 O\n0.682546 0.528410 0.007549 P\n0.001788 0.276570 0.159193 P\n0.501789 0.276570 0.340806 P\n0.182546 0.528410 0.492451 P\n0.817454 0.028411 0.507550 P\n0.498211 0.776570 0.659193 P\n0.998212 0.776570 0.840807 P\n0.317454 0.028411 0.992450 P\n0.251448 0.277801 0.245247 Sn\n0.751448 0.277801 0.254753 Sn\n0.248552 0.777801 0.745248 Sn\n0.748552 0.777801 0.754752 Sn\n0.870489 0.023980 0.010908 Ti\n0.370489 0.023980 0.489091 Ti\n0.629511 0.523979 0.510910 Ti\n0.129511 0.523979 0.989092 Ti\n",
"nsites": 64,
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],
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"density": 3.4391418339034,
"density_atomic": 0.07353996691001315,
"volume": 870.2750720341405,
"volume_molar": 8.188935912044897,
"formula_full": "K4 Na4 Ti4 Sn4 P8 O40",
"formula_reduced": "KNaTiSn(PO5)2",
"formula_anonymous": "ABCDE2F10",
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"spacegroup": 33
},
{
"id": "oqmd-1558550",
"created_at": "2022-09-04T15:55:44.566540Z",
"updated_at": "2022-09-04T15:55:44.566567Z",
"structure_string": "Tb2 Y2 Ho2 Se4 N2 O2\n1.0\n7.735710 -1.949532 0.000000\n7.735710 1.949532 0.000000\n-1.191175 0.000000 9.590840\nHo N O Se Tb Y\n2 2 2 4 2 2\ndirect\n0.607533 0.607533 0.444307 Ho\n0.392467 0.392467 0.555693 Ho\n0.097284 0.097284 0.313868 N\n0.902716 0.902716 0.686132 N\n0.463838 0.463838 0.362056 O\n0.536162 0.536162 0.637944 O\n0.371328 0.371328 0.026165 Se\n0.787288 0.787288 0.351622 Se\n0.212712 0.212712 0.648378 Se\n0.628672 0.628672 0.973835 Se\n0.955227 0.955227 0.239594 Tb\n0.044773 0.044773 0.760406 Tb\n0.197871 0.197871 0.175375 Y\n0.802129 0.802129 0.824625 Y\n",
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"elements": [
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},
{
"id": "oqmd-1558663",
"created_at": "2022-09-04T15:55:43.850966Z",
"updated_at": "2022-09-04T15:55:43.850978Z",
"structure_string": "Tb2 Y2 Ho2 Se4 N2 O2\n1.0\n7.746522 -1.945683 0.000000\n7.746522 1.945683 0.000000\n-1.336508 0.000000 9.630061\nHo N O Se Tb Y\n2 2 2 4 2 2\ndirect\n0.046277 0.046277 0.258024 Ho\n0.953723 0.953723 0.741976 Ho\n0.904368 0.904368 0.191444 N\n0.095632 0.095632 0.808556 N\n0.537026 0.537026 0.138739 O\n0.462974 0.462974 0.861261 O\n0.213463 0.213463 0.151179 Se\n0.628853 0.628853 0.468627 Se\n0.371147 0.371147 0.531373 Se\n0.786537 0.786537 0.848821 Se\n0.391527 0.391527 0.056446 Tb\n0.608473 0.608473 0.943554 Tb\n0.804564 0.804564 0.327998 Y\n0.195436 0.195436 0.672002 Y\n",
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{
"id": "oqmd-1558690",
"created_at": "2022-09-04T15:55:44.319597Z",
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"structure_string": "Tb2 Y2 Ho2 Se4 N2 O2\n1.0\n7.740850 -1.948903 0.000000\n7.740850 1.948903 0.000000\n-1.267953 0.000000 9.589435\nHo N O Se Tb Y\n2 2 2 4 2 2\ndirect\n0.803422 0.803422 0.325874 Ho\n0.196578 0.196578 0.674126 Ho\n0.902552 0.902552 0.190248 N\n0.097448 0.097448 0.809752 N\n0.536270 0.536270 0.139816 O\n0.463730 0.463730 0.860184 O\n0.212904 0.212904 0.151949 Se\n0.629295 0.629295 0.473938 Se\n0.370705 0.370705 0.526062 Se\n0.787096 0.787096 0.848051 Se\n0.391555 0.391555 0.055497 Tb\n0.608445 0.608445 0.944503 Tb\n0.044819 0.044819 0.261689 Y\n0.955181 0.955181 0.738311 Y\n",
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},
{
"id": "oqmd-1558683",
"created_at": "2022-09-04T15:55:41.571175Z",
"updated_at": "2022-09-04T15:55:41.571208Z",
"structure_string": "Tb2 Y2 Ho2 Se4 N2 O2\n1.0\n7.754047 -1.945897 0.000000\n7.754047 1.945897 0.000000\n-1.347930 0.000000 9.622130\nHo N O Se Tb Y\n2 2 2 4 2 2\ndirect\n0.046920 0.046920 0.256900 Ho\n0.953080 0.953080 0.743100 Ho\n0.904857 0.904857 0.189857 N\n0.095143 0.095143 0.810143 N\n0.537813 0.537813 0.138620 O\n0.462187 0.462187 0.861380 O\n0.213734 0.213734 0.149338 Se\n0.628103 0.628103 0.469052 Se\n0.371897 0.371897 0.530948 Se\n0.786266 0.786266 0.850662 Se\n0.805360 0.805360 0.327668 Tb\n0.194640 0.194640 0.672332 Tb\n0.391901 0.391901 0.056329 Y\n0.608099 0.608099 0.943671 Y\n",
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"formula_full": "Tb2 Y2 Ho2 Se4 N2 O2",
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},
{
"id": "oqmd-1558674",
"created_at": "2022-09-04T15:55:44.624329Z",
"updated_at": "2022-09-04T15:55:44.624346Z",
"structure_string": "Tb2 Y2 Ho2 Se4 N2 O2\n1.0\n7.752145 -1.947656 0.000000\n7.752145 1.947656 0.000000\n-1.233536 0.000000 9.582925\nHo N O Se Tb Y\n2 2 2 4 2 2\ndirect\n0.196998 0.196998 0.174643 Ho\n0.803002 0.803002 0.825357 Ho\n0.097921 0.097921 0.311159 N\n0.902079 0.902079 0.688841 N\n0.463618 0.463618 0.360351 O\n0.536382 0.536382 0.639649 O\n0.370734 0.370734 0.025023 Se\n0.786933 0.786933 0.349073 Se\n0.213067 0.213067 0.650927 Se\n0.629266 0.629266 0.974977 Se\n0.955480 0.955480 0.238329 Tb\n0.044520 0.044520 0.761671 Tb\n0.608823 0.608823 0.444537 Y\n0.391177 0.391177 0.555463 Y\n",
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"volume": 289.37581088939356,
"volume_molar": 12.447584755107634,
"formula_full": "Tb2 Y2 Ho2 Se4 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1558578",
"created_at": "2022-09-04T15:55:43.704461Z",
"updated_at": "2022-09-04T15:55:43.704485Z",
"structure_string": "Tb2 Y2 Ho2 Se4 N2 O2\n1.0\n7.738862 -1.950712 0.000000\n7.738862 1.950712 0.000000\n-1.281471 0.000000 9.606298\nHo N O Se Tb Y\n2 2 2 4 2 2\ndirect\n0.393018 0.393018 0.055798 Ho\n0.606982 0.606982 0.944202 Ho\n0.903465 0.903465 0.186756 N\n0.096535 0.096535 0.813244 N\n0.536936 0.536936 0.137153 O\n0.463064 0.463064 0.862847 O\n0.213260 0.213260 0.146999 Se\n0.627676 0.627676 0.472312 Se\n0.372324 0.372324 0.527688 Se\n0.786740 0.786740 0.853001 Se\n0.803622 0.803622 0.324717 Tb\n0.196378 0.196378 0.675283 Tb\n0.046128 0.046128 0.258845 Y\n0.953872 0.953872 0.741155 Y\n",
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"formula_full": "Tb2 Y2 Ho2 Se4 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1558634",
"created_at": "2022-09-04T15:55:44.187249Z",
"updated_at": "2022-09-04T15:55:44.187272Z",
"structure_string": "Sm2 Y2 Ho2 Se4 N2 O2\n1.0\n7.804327 -1.959109 0.000000\n7.804327 1.959109 0.000000\n-1.329558 0.000000 9.656663\nHo N O Se Sm Y\n2 2 2 4 2 2\ndirect\n0.804159 0.804159 0.328508 Ho\n0.195841 0.195841 0.671492 Ho\n0.902950 0.902950 0.195097 N\n0.097050 0.097050 0.804903 N\n0.536612 0.536612 0.142796 O\n0.463388 0.463388 0.857204 O\n0.212981 0.212981 0.156415 Se\n0.629984 0.629984 0.472710 Se\n0.370016 0.370016 0.527290 Se\n0.787019 0.787019 0.843585 Se\n0.389975 0.389975 0.055410 Sm\n0.610025 0.610025 0.944590 Sm\n0.044975 0.044975 0.263021 Y\n0.955025 0.955025 0.736979 Y\n",
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"elements": [
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"density": 6.659465288777426,
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"formula_full": "Sm2 Y2 Ho2 Se4 N2 O2",
"formula_reduced": "SmYHoSe2NO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.3524786167222262,
"spacegroup": 12
}
]
}