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{
"id": "oqmd-1557171",
"created_at": "2022-09-04T15:55:46.072138Z",
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"structure_string": "Nd2 Gd2 Y2 Se2 S2 N2 O2\n1.0\n7.815579 -1.957445 0.000000\n7.815579 1.957445 0.000000\n-1.688650 0.000000 9.681257\nGd N Nd O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.606356 0.606356 0.442263 Gd\n0.393644 0.393644 0.557737 Gd\n0.090291 0.090291 0.305049 N\n0.909709 0.909709 0.694951 N\n0.189380 0.189380 0.162807 Nd\n0.810620 0.810620 0.837193 Nd\n0.459620 0.459620 0.362770 O\n0.540380 0.540380 0.637230 O\n0.370242 0.370242 0.040605 S\n0.629758 0.629758 0.959395 S\n0.784197 0.784197 0.353033 Se\n0.215803 0.215803 0.646967 Se\n0.946043 0.946043 0.241871 Y\n0.053957 0.053957 0.758129 Y\n",
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{
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"structure_string": "Tb2 Nd2 Y2 Se2 S2 N2 O2\n1.0\n7.676813 -1.963583 0.000000\n7.676813 1.963583 0.000000\n-1.465583 0.000000 9.687076\nN Nd O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.099113 0.099113 0.306575 N\n0.900887 0.900887 0.693425 N\n0.615277 0.615277 0.448770 Nd\n0.384723 0.384723 0.551230 Nd\n0.462654 0.462654 0.356016 O\n0.537346 0.537346 0.643984 O\n0.786874 0.786874 0.340271 S\n0.213126 0.213126 0.659729 S\n0.370160 0.370160 0.026063 Se\n0.629840 0.629840 0.973937 Se\n0.953496 0.953496 0.237689 Tb\n0.046504 0.046504 0.762311 Tb\n0.200427 0.200427 0.174786 Y\n0.799573 0.799573 0.825214 Y\n",
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{
"id": "oqmd-1557383",
"created_at": "2022-09-04T15:55:46.210449Z",
"updated_at": "2022-09-04T15:55:46.210475Z",
"structure_string": "Gd2 Dy2 Y2 Se2 S2 N2 O2\n1.0\n7.736422 -1.931347 0.000000\n7.736422 1.931347 0.000000\n-1.411612 0.000000 9.455998\nDy Gd N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.607191 0.607191 0.441425 Dy\n0.392809 0.392809 0.558575 Dy\n0.949805 0.949805 0.232690 Gd\n0.050195 0.050195 0.767310 Gd\n0.094851 0.094851 0.303923 N\n0.905149 0.905149 0.696077 N\n0.461999 0.461999 0.360630 O\n0.538001 0.538001 0.639370 O\n0.365020 0.365020 0.028963 S\n0.634980 0.634980 0.971037 S\n0.785535 0.785535 0.350740 Se\n0.214465 0.214465 0.649260 Se\n0.195025 0.195025 0.167238 Y\n0.804975 0.804975 0.832762 Y\n",
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{
"id": "oqmd-1557281",
"created_at": "2022-09-04T15:55:46.572926Z",
"updated_at": "2022-09-04T15:55:46.572953Z",
"structure_string": "Nd2 Y2 Ho2 Se2 S2 N2 O2\n1.0\n7.622325 -1.957034 0.000000\n7.622325 1.957034 0.000000\n-1.621995 0.000000 9.730331\nHo N Nd O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.050821 0.050821 0.249773 Ho\n0.949179 0.949179 0.750227 Ho\n0.905357 0.905357 0.182458 N\n0.094643 0.094643 0.817542 N\n0.803104 0.803104 0.323428 Nd\n0.196896 0.196896 0.676572 Nd\n0.540143 0.540143 0.136009 O\n0.459857 0.459857 0.863991 O\n0.213902 0.213902 0.144783 S\n0.786098 0.786098 0.855217 S\n0.624543 0.624543 0.463855 Se\n0.375457 0.375457 0.536145 Se\n0.388967 0.388967 0.051628 Y\n0.611033 0.611033 0.948372 Y\n",
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"elements": [
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{
"id": "oqmd-1557185",
"created_at": "2022-09-04T15:55:46.229348Z",
"updated_at": "2022-09-04T15:55:46.229369Z",
"structure_string": "Nd2 Dy2 Y2 Se2 S2 N2 O2\n1.0\n7.577772 -1.965263 0.000000\n7.577772 1.965263 0.000000\n-0.687968 0.000000 9.476965\nDy N Nd O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.614013 0.614013 0.454442 Dy\n0.385987 0.385987 0.545558 Dy\n0.110430 0.110430 0.327209 N\n0.889570 0.889570 0.672791 N\n0.968997 0.968997 0.223854 Nd\n0.031003 0.031003 0.776146 Nd\n0.470540 0.470540 0.356396 O\n0.529460 0.529460 0.643604 O\n0.794499 0.794499 0.345152 S\n0.205501 0.205501 0.654848 S\n0.375583 0.375583 0.000000 Se\n0.624417 0.624417 0.000000 Se\n0.214182 0.214182 0.185520 Y\n0.785818 0.785818 0.814480 Y\n",
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},
{
"id": "oqmd-1557215",
"created_at": "2022-09-04T15:55:46.240038Z",
"updated_at": "2022-09-04T15:55:46.240058Z",
"structure_string": "Tb2 Y2 Ho2 Se2 S2 N2 O2\n1.0\n7.710112 -1.923302 0.000000\n7.710112 1.923302 0.000000\n-1.455483 0.000000 9.441172\nHo N O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.393637 0.393637 0.059167 Ho\n0.606363 0.606363 0.940833 Ho\n0.906247 0.906247 0.195915 N\n0.093753 0.093753 0.804085 N\n0.538965 0.538965 0.139222 O\n0.461035 0.461035 0.860778 O\n0.634120 0.634120 0.470345 S\n0.365880 0.365880 0.529655 S\n0.214736 0.214736 0.148664 Se\n0.785264 0.785264 0.851336 Se\n0.051062 0.051062 0.266224 Tb\n0.948938 0.948938 0.733776 Tb\n0.806050 0.806050 0.332669 Y\n0.193950 0.193950 0.667331 Y\n",
"nsites": 14,
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"elements": [
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"density": 6.568439159996473,
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"formula_full": "Tb2 Y2 Ho2 Se2 S2 N2 O2",
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},
{
"id": "oqmd-1557995",
"created_at": "2022-09-04T15:55:41.238237Z",
"updated_at": "2022-09-04T15:55:41.238257Z",
"structure_string": "Tb2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.711031 -1.921757 0.000000\n7.711031 1.921757 0.000000\n-1.448926 0.000000 9.426335\nDy Ho N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.806016 0.806016 0.332705 Dy\n0.193984 0.193984 0.667295 Dy\n0.393371 0.393371 0.058727 Ho\n0.606629 0.606629 0.941273 Ho\n0.905727 0.905727 0.195827 N\n0.094273 0.094273 0.804173 N\n0.538312 0.538312 0.139424 O\n0.461688 0.461688 0.860576 O\n0.633572 0.633572 0.471099 S\n0.366428 0.366428 0.528901 S\n0.214510 0.214510 0.149303 Se\n0.785490 0.785490 0.850697 Se\n0.050336 0.050336 0.266568 Tb\n0.949664 0.949664 0.733432 Tb\n",
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},
{
"id": "oqmd-1557994",
"created_at": "2022-09-04T15:55:41.219897Z",
"updated_at": "2022-09-04T15:55:41.219920Z",
"structure_string": "Tb2 Dy2 Ho2 Se2 S2 N2 O2\n1.0\n7.716538 -1.919493 0.000000\n7.716538 1.919493 0.000000\n-1.495151 0.000000 9.426585\nDy Ho N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.949756 0.949756 0.232903 Dy\n0.050244 0.050244 0.767097 Dy\n0.193272 0.193272 0.165481 Ho\n0.806728 0.806728 0.834519 Ho\n0.094099 0.094099 0.300416 N\n0.905901 0.905901 0.699584 N\n0.461542 0.461542 0.358649 O\n0.538458 0.538458 0.641351 O\n0.365912 0.365912 0.029667 S\n0.634088 0.634088 0.970333 S\n0.785401 0.785401 0.347175 Se\n0.214599 0.214599 0.652825 Se\n0.607762 0.607762 0.441335 Tb\n0.392238 0.392238 0.558665 Tb\n",
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{
"id": "oqmd-1558042",
"created_at": "2022-09-04T15:55:41.275029Z",
"updated_at": "2022-09-04T15:55:41.275048Z",
"structure_string": "Tb2 Nd2 Dy2 Se2 S2 N2 O2\n1.0\n7.651168 -1.964002 0.000000\n7.651168 1.964002 0.000000\n-1.494934 0.000000 9.728209\nDy N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.389559 0.389559 0.050734 Dy\n0.610441 0.610441 0.949266 Dy\n0.903321 0.903321 0.179582 N\n0.096679 0.096679 0.820418 N\n0.800424 0.800424 0.320538 Nd\n0.199576 0.199576 0.679462 Nd\n0.537881 0.537881 0.135458 O\n0.462119 0.462119 0.864542 O\n0.212291 0.212291 0.144698 S\n0.787709 0.787709 0.855302 S\n0.624649 0.624649 0.468590 Se\n0.375351 0.375351 0.531410 Se\n0.048433 0.048433 0.252514 Tb\n0.951567 0.951567 0.747486 Tb\n",
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"elements": [
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{
"id": "oqmd-39694",
"created_at": "2022-09-04T15:33:14.774302Z",
"updated_at": "2022-09-04T15:33:14.774330Z",
"structure_string": "Na1 Al6 Fe3 Si6 B3 O30 F1\n1.0\n0.000000 0.000000 -7.132008\n-7.929064 4.577847 2.377336\n7.929064 4.577847 2.377336\nAl B F Fe Na O Si\n6 3 1 3 1 30 6\ndirect\n0.654757 0.556613 0.218587 Al\n0.436169 0.781413 0.338026 Al\n0.098144 0.661974 0.443387 Al\n0.654757 0.218587 0.556613 Al\n0.098144 0.443387 0.661974 Al\n0.436169 0.338026 0.781413 Al\n0.441402 0.668732 0.000000 B\n0.772670 0.331268 0.331268 B\n0.441402 0.000000 0.668732 B\n0.223844 0.000000 0.000000 F\n0.454378 0.204168 0.000000 Fe\n0.454378 0.000000 0.204168 Fe\n0.250210 0.795833 0.795833 Fe\n0.786063 0.000000 0.000000 Na\n0.001356 0.269629 0.000000 O\n0.614200 0.398321 0.000000 O\n0.822118 0.715133 0.000000 O\n0.463219 0.818940 0.000000 O\n0.501565 0.669309 0.149515 O\n0.644280 0.181060 0.181060 O\n0.413434 0.379898 0.183992 O\n0.229442 0.816008 0.195906 O\n0.001356 0.000000 0.269629 O\n0.208577 0.574060 0.282530 O\n0.106985 0.284866 0.284866 O\n0.926048 0.717470 0.291530 O\n0.832257 0.480205 0.330691 O\n0.413434 0.183992 0.379898 O\n0.614200 0.000000 0.398321 O\n0.634518 0.708471 0.425940 O\n0.832257 0.330691 0.480205 O\n0.352052 0.850485 0.519794 O\n0.208577 0.282530 0.574060 O\n0.215880 0.601679 0.601679 O\n0.033536 0.804094 0.620101 O\n0.501565 0.149515 0.669309 O\n0.634518 0.425940 0.708471 O\n0.822118 0.000000 0.715133 O\n0.926048 0.291530 0.717470 O\n0.731728 0.730372 0.730372 O\n0.033536 0.620101 0.804094 O\n0.229442 0.195906 0.816008 O\n0.463219 0.000000 0.818940 O\n0.352052 0.519794 0.850485 O\n0.189062 0.382635 0.190091 Si\n0.998972 0.809910 0.192544 Si\n0.189062 0.190091 0.382635 Si\n0.806428 0.807457 0.617366 Si\n0.806428 0.617366 0.807457 Si\n0.998972 0.192544 0.809910 Si\n",
"nsites": 50,
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"elements": [
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"formula_full": "Na1 Al6 Fe3 Si6 B3 O30 F1",
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},
{
"id": "oqmd-1558045",
"created_at": "2022-09-04T15:55:41.291048Z",
"updated_at": "2022-09-04T15:55:41.291070Z",
"structure_string": "Nd2 Gd2 Dy2 Se2 S2 N2 O2\n1.0\n7.821260 -1.956907 0.000000\n7.821260 1.956907 0.000000\n-1.602529 0.000000 9.666937\nDy Gd N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.605145 0.605145 0.441978 Dy\n0.394855 0.394855 0.558022 Dy\n0.946399 0.946399 0.241380 Gd\n0.053601 0.053601 0.758620 Gd\n0.090961 0.090961 0.308856 N\n0.909039 0.909039 0.691144 N\n0.190553 0.190553 0.165966 Nd\n0.809447 0.809447 0.834034 Nd\n0.460144 0.460144 0.364480 O\n0.539856 0.539856 0.635520 O\n0.369397 0.369397 0.037441 S\n0.630603 0.630603 0.962559 S\n0.784326 0.784326 0.355882 Se\n0.215674 0.215674 0.644118 Se\n",
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"elements": [
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"formula_full": "Nd2 Gd2 Dy2 Se2 S2 N2 O2",
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},
{
"id": "oqmd-646422",
"created_at": "2022-09-04T15:17:58.934793Z",
"updated_at": "2022-09-04T15:17:58.934830Z",
"structure_string": "K2 P2 H10 C4 S4 N6 O6\n1.0\n6.469109 -0.047419 0.004109\n-0.951390 6.723953 -0.014620\n-2.389436 -0.370251 9.960191\nC H K N O P S\n4 10 2 6 6 2 4\ndirect\n0.195729 0.295042 0.031138 C\n0.293966 0.978319 0.125894 C\n0.706033 0.021683 0.874107 C\n0.804269 0.704959 0.968861 C\n0.570717 0.854485 0.010844 H\n0.959990 0.414609 0.094133 H\n0.148497 0.858134 0.273230 H\n0.167140 0.582461 0.399425 H\n0.114310 0.758553 0.481852 H\n0.885687 0.241446 0.518147 H\n0.832861 0.417538 0.600575 H\n0.851500 0.141865 0.726770 H\n0.040011 0.585390 0.905867 H\n0.429284 0.145513 0.989156 H\n0.659870 0.633912 0.286602 K\n0.340129 0.366087 0.713398 K\n0.320420 0.144472 0.050377 N\n0.064647 0.308320 0.115549 N\n0.158957 0.978497 0.209429 N\n0.841043 0.021504 0.790571 N\n0.935354 0.691680 0.884451 N\n0.679581 0.855527 0.949623 N\n0.793985 0.589565 0.062847 O\n0.389277 0.834250 0.113864 O\n0.087964 0.698671 0.389461 O\n0.912037 0.301329 0.610540 O\n0.610723 0.165751 0.886137 O\n0.206015 0.410436 0.937153 O\n0.087052 0.190743 0.263827 P\n0.912947 0.809256 0.736173 P\n0.804421 0.141400 0.307609 S\n0.334821 0.328064 0.402695 S\n0.665178 0.671936 0.597304 S\n0.195578 0.858601 0.692391 S\n",
"nsites": 34,
"nelements": 7,
"elements": [
"C",
"H",
"K",
"N",
"O",
"P",
"S"
],
"chemical_system": "C-H-K-N-O-P-S",
"density": 1.943414595180911,
"density_atomic": 0.07855283789836144,
"volume": 432.8296839382453,
"volume_molar": 7.666356711124778,
"formula_full": "K2 P2 H10 C4 S4 N6 O6",
"formula_reduced": "KPH5C2S2(NO)3",
"formula_anonymous": "ABC2D2E3F3G5",
"formation_energy": -0.891538944210255,
"spacegroup": 2
}
]
}