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{
"count": 1013513,
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"results": [
{
"id": "oqmd-111376",
"created_at": "2022-09-04T15:33:34.279990Z",
"updated_at": "2022-09-04T15:33:34.280017Z",
"structure_string": "Cd2 Re4 H16 C4 S4 N8 O16\n1.0\n8.572538 -0.039447 -0.146038\n3.448779 8.225848 -0.116134\n3.628863 0.775849 8.998479\nC Cd H N O Re S\n4 2 16 8 16 4 4\ndirect\n0.996675 0.991220 0.228986 C\n0.876098 0.468637 0.412161 C\n0.123901 0.531363 0.587839 C\n0.003326 0.008780 0.771015 C\n0.598094 0.289564 0.427939 Cd\n0.401907 0.710438 0.572059 Cd\n0.092976 0.100926 0.028555 H\n0.233356 0.840699 0.107121 H\n0.888878 0.221154 0.142821 H\n0.981925 0.626102 0.261311 H\n0.118691 0.350150 0.274296 H\n0.152390 0.765118 0.285660 H\n0.773806 0.716461 0.387501 H\n0.010846 0.223668 0.405131 H\n0.989153 0.776332 0.594870 H\n0.226192 0.283539 0.612499 H\n0.847609 0.234882 0.714341 H\n0.881306 0.649849 0.725704 H\n0.018074 0.373897 0.738690 H\n0.111122 0.778848 0.857178 H\n0.766644 0.159299 0.892880 H\n0.907024 0.899074 0.971446 H\n0.988885 0.111616 0.123998 N\n0.126667 0.847971 0.200141 N\n0.882045 0.615513 0.355707 N\n0.009827 0.337092 0.357928 N\n0.990171 0.662908 0.642073 N\n0.117953 0.384487 0.644293 N\n0.873331 0.152030 0.799860 N\n0.011115 0.888385 0.876001 N\n0.845213 0.663125 0.060434 O\n0.491115 0.707062 0.079499 O\n0.691240 0.029896 0.101626 O\n0.218229 0.500457 0.126346 O\n0.323788 0.078118 0.168824 O\n0.703402 0.403441 0.187789 O\n0.528813 0.837489 0.342464 O\n0.429853 0.186067 0.358859 O\n0.570149 0.813932 0.641141 O\n0.471189 0.162511 0.657536 O\n0.296599 0.596559 0.812210 O\n0.676214 0.921879 0.831177 O\n0.781767 0.499544 0.873652 O\n0.308762 0.970103 0.898373 O\n0.508884 0.292938 0.920502 O\n0.154786 0.336877 0.939564 O\n0.705785 0.569061 0.049949 Re\n0.495964 0.030824 0.242094 Re\n0.504038 0.969175 0.757905 Re\n0.294214 0.430939 0.950050 Re\n0.843002 0.007929 0.402460 S\n0.301555 0.555841 0.438131 S\n0.698445 0.444159 0.561870 S\n0.156999 0.992071 0.597540 S\n",
"nsites": 54,
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"elements": [
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"H",
"N",
"O",
"Re",
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],
"chemical_system": "C-Cd-H-N-O-Re-S",
"density": 3.9668117129394154,
"density_atomic": 0.0843062297263232,
"volume": 640.5220607693645,
"volume_molar": 7.14317409229331,
"formula_full": "Cd2 Re4 H16 C4 S4 N8 O16",
"formula_reduced": "CdRe2H8C2S2(NO2)4",
"formula_anonymous": "AB2C2D2E4F8G8",
"formation_energy": -0.948781290700153,
"spacegroup": 2
},
{
"id": "oqmd-1557098",
"created_at": "2022-09-04T15:55:45.059820Z",
"updated_at": "2022-09-04T15:55:45.059845Z",
"structure_string": "Dy2 Ho2 Er2 Se4 N2 O2\n1.0\n7.701545 -1.934694 0.000000\n7.701545 1.934694 0.000000\n-1.250399 0.000000 9.531594\nDy Er Ho N O Se\n2 2 2 2 2 4\ndirect\n0.954641 0.954641 0.239288 Dy\n0.045359 0.045359 0.760712 Dy\n0.196497 0.196497 0.174944 Er\n0.803503 0.803503 0.825056 Er\n0.607890 0.607890 0.443896 Ho\n0.392110 0.392110 0.556104 Ho\n0.097135 0.097135 0.311456 N\n0.902865 0.902865 0.688544 N\n0.463372 0.463372 0.361609 O\n0.536628 0.536628 0.638391 O\n0.370475 0.370475 0.025855 Se\n0.786454 0.786454 0.349621 Se\n0.213546 0.213546 0.650379 Se\n0.629525 0.629525 0.974145 Se\n",
"nsites": 14,
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"elements": [
"Dy",
"Er",
"Ho",
"N",
"O",
"Se"
],
"chemical_system": "Dy-Er-Ho-N-O-Se",
"density": 7.981224273273988,
"density_atomic": 0.04928813242920326,
"volume": 284.04403474019614,
"volume_molar": 12.218236851741366,
"formula_full": "Dy2 Ho2 Er2 Se4 N2 O2",
"formula_reduced": "DyHoErSe2NO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.389121323746037,
"spacegroup": 12
},
{
"id": "oqmd-113923",
"created_at": "2022-09-04T15:18:06.713235Z",
"updated_at": "2022-09-04T15:18:06.713264Z",
"structure_string": "Ga2 P2 H18 C6 Cl6 O2\n1.0\n-4.073839 -5.083778 0.015784\n-4.073839 5.083778 0.015784\n3.382499 0.000000 -11.989336\nC Cl Ga H O P\n6 6 2 18 2 2\ndirect\n0.519885 0.072808 0.115204 C\n0.697188 0.511611 0.240766 C\n0.916335 0.180514 0.286356 C\n0.072808 0.519885 0.615205 C\n0.511611 0.697188 0.740767 C\n0.180515 0.916335 0.786357 C\n0.916862 0.783898 0.023776 Cl\n0.279548 0.749228 0.323237 Cl\n0.475566 0.297725 0.471132 Cl\n0.783898 0.916862 0.523776 Cl\n0.749228 0.279548 0.823237 Cl\n0.297727 0.475567 0.971132 Cl\n0.460350 0.962943 0.482222 Ga\n0.962943 0.460350 0.982222 Ga\n0.429529 0.127159 0.047523 H\n0.554798 0.920404 0.081296 H\n0.617955 0.578337 0.174961 H\n0.421026 0.046906 0.177254 H\n0.955572 0.032498 0.248901 H\n0.842689 0.631179 0.290710 H\n0.585577 0.469368 0.295076 H\n0.067261 0.304278 0.324860 H\n0.824854 0.148192 0.350519 H\n0.127159 0.429529 0.547523 H\n0.920403 0.554797 0.581295 H\n0.578337 0.617955 0.674961 H\n0.046906 0.421026 0.677254 H\n0.032498 0.955572 0.748901 H\n0.631179 0.842689 0.790710 H\n0.469368 0.585577 0.795077 H\n0.304278 0.067261 0.824860 H\n0.148192 0.824854 0.850519 H\n0.909825 0.313746 0.094392 O\n0.313746 0.909825 0.594393 O\n0.765778 0.273646 0.179413 P\n0.273646 0.765778 0.679413 P\n",
"nsites": 36,
"nelements": 6,
"elements": [
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"Cl",
"Ga",
"H",
"O",
"P"
],
"chemical_system": "C-Cl-Ga-H-O-P",
"density": 1.7952727412174858,
"density_atomic": 0.07257080109850049,
"volume": 496.0672812628474,
"volume_molar": 8.298297206098272,
"formula_full": "Ga2 P2 H18 C6 Cl6 O2",
"formula_reduced": "GaPH9C3Cl3O",
"formula_anonymous": "ABCD3E3F9",
"formation_energy": -0.71432645799187,
"spacegroup": 9
},
{
"id": "oqmd-1557095",
"created_at": "2022-09-04T15:55:45.036932Z",
"updated_at": "2022-09-04T15:55:45.036949Z",
"structure_string": "Sm2 Ho2 Er2 Se4 N2 O2\n1.0\n7.748882 -1.957319 0.000000\n7.748882 1.957319 0.000000\n-1.043391 0.000000 9.553217\nEr Ho N O Se Sm\n2 2 2 2 4 2\ndirect\n0.200034 0.200034 0.179273 Er\n0.799966 0.799966 0.820727 Er\n0.607370 0.607370 0.444909 Ho\n0.392630 0.392630 0.555091 Ho\n0.099927 0.099927 0.315509 N\n0.900073 0.900073 0.684491 N\n0.464926 0.464926 0.360996 O\n0.535074 0.535074 0.639004 O\n0.369021 0.369021 0.017033 Se\n0.787421 0.787421 0.350816 Se\n0.212579 0.212579 0.649184 Se\n0.630979 0.630979 0.982967 Se\n0.956901 0.956901 0.231800 Sm\n0.043099 0.043099 0.768200 Sm\n",
"nsites": 14,
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"elements": [
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"O",
"Se",
"Sm"
],
"chemical_system": "Er-Ho-N-O-Se-Sm",
"density": 7.683899151780614,
"density_atomic": 0.048311190297715946,
"volume": 289.7879334730838,
"volume_molar": 12.465312328031619,
"formula_full": "Sm2 Ho2 Er2 Se4 N2 O2",
"formula_reduced": "SmHoErSe2NO",
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"spacegroup": 12
},
{
"id": "oqmd-40200",
"created_at": "2022-09-04T15:18:08.671914Z",
"updated_at": "2022-09-04T15:18:08.671937Z",
"structure_string": "Mg2 H16 C4 S4 N4 O8\n1.0\n7.150214 0.000000 0.013990\n0.000000 8.842363 0.000000\n-2.998358 0.000000 6.992386\nC H Mg N O S\n4 16 2 4 8 4\ndirect\n0.143350 0.293622 0.280137 C\n0.643350 0.206378 0.280137 C\n0.856651 0.706378 0.719862 C\n0.356650 0.793622 0.719863 C\n0.826597 0.698305 0.122052 H\n0.326597 0.801694 0.122053 H\n0.896693 0.537918 0.211671 H\n0.396694 0.962082 0.211672 H\n0.836796 0.938541 0.252718 H\n0.336796 0.561459 0.252719 H\n0.057995 0.876451 0.327922 H\n0.557996 0.623548 0.327923 H\n0.442005 0.376451 0.672078 H\n0.942006 0.123548 0.672078 H\n0.663204 0.438541 0.747280 H\n0.163204 0.061459 0.747281 H\n0.603306 0.037919 0.788327 H\n0.103306 0.462081 0.788328 H\n0.673403 0.198306 0.877946 H\n0.173404 0.301694 0.877948 H\n0.000000 0.000000 0.000000 Mg\n0.500001 0.500000 0.000000 Mg\n0.606425 0.315961 0.184557 N\n0.106425 0.184039 0.184558 N\n0.893576 0.815961 0.815442 N\n0.393576 0.684039 0.815443 N\n0.786499 0.590305 0.107152 O\n0.286500 0.909695 0.107154 O\n0.430985 0.619490 0.209680 O\n0.930986 0.880509 0.209680 O\n0.069015 0.119491 0.790319 O\n0.569014 0.380509 0.790320 O\n0.213501 0.409695 0.892847 O\n0.713500 0.090305 0.892848 O\n0.688912 0.054953 0.413045 S\n0.188912 0.445048 0.413046 S\n0.311087 0.945048 0.586955 S\n0.811088 0.554952 0.586956 S\n",
"nsites": 38,
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"elements": [
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"chemical_system": "C-H-Mg-N-O-S",
"density": 1.5952333665529999,
"density_atomic": 0.08588288130181888,
"volume": 442.46303132816774,
"volume_molar": 7.012038567775042,
"formula_full": "Mg2 H16 C4 S4 N4 O8",
"formula_reduced": "MgH8C2S2(NO2)2",
"formula_anonymous": "AB2C2D2E4F8",
"formation_energy": -0.914907974150991,
"spacegroup": 14
},
{
"id": "oqmd-1557089",
"created_at": "2022-09-04T15:55:45.597963Z",
"updated_at": "2022-09-04T15:55:45.597982Z",
"structure_string": "Sm2 Ho2 Er2 Se4 N2 O2\n1.0\n7.736128 -1.948360 0.000000\n7.736128 1.948360 0.000000\n-1.456116 0.000000 9.691546\nEr Ho N O Se Sm\n2 2 2 2 4 2\ndirect\n0.950424 0.950424 0.248200 Er\n0.049576 0.049576 0.751800 Er\n0.606153 0.606153 0.443736 Ho\n0.393847 0.393847 0.556264 Ho\n0.092676 0.092676 0.313380 N\n0.907324 0.907324 0.686620 N\n0.461324 0.461324 0.364643 O\n0.538676 0.538676 0.635357 O\n0.374171 0.374171 0.037488 Se\n0.785701 0.785701 0.355118 Se\n0.214299 0.214299 0.644882 Se\n0.625829 0.625829 0.962512 Se\n0.192581 0.192581 0.171871 Sm\n0.807419 0.807419 0.828129 Sm\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Er-Ho-N-O-Se-Sm",
"density": 7.621598123490316,
"density_atomic": 0.04791948333045591,
"volume": 292.15673932573685,
"volume_molar": 12.567207201444392,
"formula_full": "Sm2 Ho2 Er2 Se4 N2 O2",
"formula_reduced": "SmHoErSe2NO",
"formula_anonymous": "ABCDEF2",
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"spacegroup": 12
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{
"id": "oqmd-649094",
"created_at": "2022-09-04T15:18:08.344973Z",
"updated_at": "2022-09-04T15:18:08.344995Z",
"structure_string": "Ca2 Ni2 B2 P4 H6 O20\n1.0\n5.098812 -4.108737 0.013159\n-5.098812 -4.108737 -0.013159\n4.028685 0.000000 -8.160794\nB Ca H Ni O P\n2 2 6 2 20 4\ndirect\n0.527367 0.527368 0.250000 B\n0.472631 0.472632 0.750001 B\n0.131320 0.131320 0.250000 Ca\n0.868679 0.868680 0.750001 Ca\n0.500001 0.000000 0.000000 H\n0.660111 0.692268 0.078754 H\n0.692268 0.660111 0.421245 H\n0.000000 0.500000 0.500000 H\n0.307732 0.339888 0.578755 H\n0.339889 0.307731 0.921245 H\n0.000000 0.500001 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.649344 0.957883 0.030703 O\n0.676577 0.558878 0.097917 O\n0.943286 0.265718 0.111498 O\n0.058772 0.737205 0.198072 O\n0.526885 0.295526 0.244180 O\n0.295526 0.526885 0.255820 O\n0.737204 0.058773 0.301929 O\n0.265718 0.943286 0.388502 O\n0.558879 0.676576 0.402084 O\n0.957882 0.649344 0.469297 O\n0.042117 0.350656 0.530702 O\n0.441121 0.323423 0.597917 O\n0.734281 0.056714 0.611498 O\n0.262797 0.941228 0.698072 O\n0.704474 0.473115 0.744179 O\n0.473114 0.704474 0.755820 O\n0.941228 0.262797 0.801929 O\n0.056714 0.734281 0.888502 O\n0.323423 0.441121 0.902084 O\n0.350656 0.042117 0.969298 O\n0.718060 0.147607 0.173816 P\n0.147607 0.718060 0.326184 P\n0.852394 0.281940 0.673816 P\n0.281940 0.852394 0.826183 P\n",
"nsites": 36,
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"volume_molar": 5.727183699415008,
"formula_full": "Ca2 Ni2 B2 P4 H6 O20",
"formula_reduced": "CaNiBP2H3O10",
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"formation_energy": -2.27641860914987,
"spacegroup": 15
},
{
"id": "oqmd-1557851",
"created_at": "2022-09-04T15:55:38.516456Z",
"updated_at": "2022-09-04T15:55:38.516485Z",
"structure_string": "Tb2 Dy2 Ho2 Se4 N2 O2\n1.0\n7.747226 -1.945918 0.000000\n7.747226 1.945918 0.000000\n-1.267868 0.000000 9.589923\nDy Ho N O Se Tb\n2 2 2 2 4 2\ndirect\n0.955482 0.955482 0.238772 Dy\n0.044518 0.044518 0.761228 Dy\n0.196742 0.196742 0.174074 Ho\n0.803258 0.803258 0.825926 Ho\n0.097479 0.097479 0.310184 N\n0.902521 0.902521 0.689816 N\n0.463739 0.463739 0.359551 O\n0.536261 0.536261 0.640449 O\n0.371083 0.371083 0.026078 Se\n0.787264 0.787264 0.348474 Se\n0.212736 0.212736 0.651526 Se\n0.628917 0.628917 0.973922 Se\n0.608872 0.608872 0.444833 Tb\n0.391128 0.391128 0.555167 Tb\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.04841859234922087,
"volume": 289.1451262982717,
"volume_molar": 12.437661790258357,
"formula_full": "Tb2 Dy2 Ho2 Se4 N2 O2",
"formula_reduced": "TbDyHoSe2NO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.2896453072698475,
"spacegroup": 12
},
{
"id": "oqmd-1557318",
"created_at": "2022-09-04T15:55:46.036626Z",
"updated_at": "2022-09-04T15:55:46.036661Z",
"structure_string": "Tb2 Y4 Se2 S2 N2 O2\n1.0\n7.726340 -1.925927 0.000000\n7.726340 1.925927 0.000000\n-1.514634 0.000000 9.467089\nN O S Se Tb Y\n2 2 2 2 2 4\ndirect\n0.092986 0.092986 0.300532 N\n0.907014 0.907014 0.699468 N\n0.460489 0.460489 0.360106 O\n0.539511 0.539511 0.639894 O\n0.365779 0.365779 0.031618 S\n0.634221 0.634221 0.968382 S\n0.784822 0.784822 0.348689 Se\n0.215178 0.215178 0.651311 Se\n0.607020 0.607020 0.440305 Tb\n0.392980 0.392980 0.559695 Tb\n0.192801 0.192801 0.165298 Y\n0.948211 0.948211 0.234273 Y\n0.051789 0.051789 0.765727 Y\n0.807199 0.807199 0.834702 Y\n",
"nsites": 14,
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"elements": [
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],
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"volume": 281.7475140217796,
"volume_molar": 12.119451344423075,
"formula_full": "Tb2 Y4 Se2 S2 N2 O2",
"formula_reduced": "TbY2SeSNO",
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"spacegroup": 12
},
{
"id": "oqmd-124529",
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