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{
"id": "oqmd-1557704",
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"structure_string": "Ho4 Er2 Se2 S2 N2 O2\n1.0\n7.519142 -1.917519 0.000000\n7.519142 1.917519 0.000000\n-1.461180 0.000000 9.463550\nEr Ho N O S Se\n2 4 2 2 2 2\ndirect\n0.199250 0.199250 0.180749 Er\n0.800750 0.800750 0.819251 Er\n0.950225 0.950225 0.242224 Ho\n0.611147 0.611147 0.446098 Ho\n0.388853 0.388853 0.553902 Ho\n0.049775 0.049775 0.757776 Ho\n0.096835 0.096835 0.312850 N\n0.903165 0.903165 0.687150 N\n0.460517 0.460517 0.362340 O\n0.539483 0.539483 0.637660 O\n0.785114 0.785114 0.349727 S\n0.214886 0.214886 0.650273 S\n0.369045 0.369045 0.026280 Se\n0.630955 0.630955 0.973720 Se\n",
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{
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"structure_string": "Ho2 Er4 Se2 S2 N2 O2\n1.0\n7.666516 -1.901741 0.000000\n7.666516 1.901741 0.000000\n-1.514928 0.000000 9.355644\nEr Ho N O S Se\n4 2 2 2 2 2\ndirect\n0.192316 0.192316 0.165668 Er\n0.948329 0.948329 0.234722 Er\n0.051671 0.051671 0.765278 Er\n0.807684 0.807684 0.834332 Er\n0.606724 0.606724 0.440096 Ho\n0.393276 0.393276 0.559904 Ho\n0.092762 0.092762 0.300346 N\n0.907238 0.907238 0.699654 N\n0.460561 0.460561 0.359611 O\n0.539439 0.539439 0.640389 O\n0.365642 0.365642 0.031550 S\n0.634358 0.634358 0.968450 S\n0.784933 0.784933 0.349038 Se\n0.215067 0.215067 0.650962 Se\n",
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},
{
"id": "oqmd-1557780",
"created_at": "2022-09-04T15:55:38.320302Z",
"updated_at": "2022-09-04T15:55:38.320327Z",
"structure_string": "Tb2 Nd2 Er2 S4 N2 O2\n1.0\n7.611964 -1.939803 0.000000\n7.611964 1.939803 0.000000\n-1.247978 0.000000 9.392872\nEr N Nd O S Tb\n2 2 2 2 4 2\ndirect\n0.204160 0.204160 0.176630 Er\n0.795840 0.795840 0.823370 Er\n0.102232 0.102232 0.310505 N\n0.897768 0.897768 0.689495 N\n0.953236 0.953236 0.223277 Nd\n0.046764 0.046764 0.776723 Nd\n0.463409 0.463409 0.358922 O\n0.536591 0.536591 0.641078 O\n0.362999 0.362999 0.013775 S\n0.787147 0.787147 0.345999 S\n0.212853 0.212853 0.654001 S\n0.637001 0.637001 0.986225 S\n0.612500 0.612500 0.447213 Tb\n0.387500 0.387500 0.552787 Tb\n",
"nsites": 14,
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"elements": [
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"formula_full": "Tb2 Nd2 Er2 S4 N2 O2",
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},
{
"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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{
"id": "oqmd-1557809",
"created_at": "2022-09-04T15:55:39.400682Z",
"updated_at": "2022-09-04T15:55:39.400716Z",
"structure_string": "Dy2 Y2 Er2 S4 N2 O2\n1.0\n7.534072 -1.899721 0.000000\n7.534072 1.899721 0.000000\n-1.638195 0.000000 9.341404\nDy Er N O S Y\n2 2 2 2 4 2\ndirect\n0.196460 0.196460 0.169861 Dy\n0.803540 0.803540 0.830139 Dy\n0.946980 0.946980 0.236921 Er\n0.053020 0.053020 0.763079 Er\n0.094551 0.094551 0.302816 N\n0.905449 0.905449 0.697184 N\n0.458999 0.458999 0.359236 O\n0.541001 0.541001 0.640764 O\n0.365847 0.365847 0.031496 S\n0.785156 0.785156 0.348181 S\n0.214844 0.214844 0.651819 S\n0.634153 0.634153 0.968504 S\n0.611353 0.611353 0.444060 Y\n0.388647 0.388647 0.555940 Y\n",
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"density_atomic": 0.05235598025026414,
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"spacegroup": 12
},
{
"id": "oqmd-1557907",
"created_at": "2022-09-04T15:55:38.666921Z",
"updated_at": "2022-09-04T15:55:38.666935Z",
"structure_string": "Tb2 Gd2 Dy2 S4 N2 O2\n1.0\n7.586515 -1.920731 0.000000\n7.586515 1.920731 0.000000\n-1.529325 0.000000 9.418613\nDy Gd N O S Tb\n2 2 2 2 4 2\ndirect\n0.198575 0.198575 0.171763 Dy\n0.801425 0.801425 0.828237 Dy\n0.948554 0.948554 0.233451 Gd\n0.051446 0.051446 0.766549 Gd\n0.096889 0.096889 0.305773 N\n0.903111 0.903111 0.694227 N\n0.460811 0.460811 0.360408 O\n0.539189 0.539189 0.639592 O\n0.364711 0.364711 0.026210 S\n0.785064 0.785064 0.346878 S\n0.214936 0.214936 0.653122 S\n0.635289 0.635289 0.973790 S\n0.611839 0.611839 0.445216 Tb\n0.388161 0.388161 0.554784 Tb\n",
"nsites": 14,
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"elements": [
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],
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"spacegroup": 12
},
{
"id": "oqmd-1557931",
"created_at": "2022-09-04T15:55:38.735428Z",
"updated_at": "2022-09-04T15:55:38.735445Z",
"structure_string": "Tb4 Ho2 Se2 S2 N2 O2\n1.0\n7.579007 -1.934537 0.000000\n7.579007 1.934537 0.000000\n-1.527256 0.000000 9.572780\nHo N O S Se Tb\n2 2 2 2 2 4\ndirect\n0.049561 0.049561 0.256271 Ho\n0.950439 0.950439 0.743729 Ho\n0.903430 0.903430 0.187858 N\n0.096570 0.096570 0.812142 N\n0.539139 0.539139 0.138290 O\n0.460861 0.460861 0.861710 O\n0.213895 0.213895 0.149997 S\n0.786105 0.786105 0.850003 S\n0.629246 0.629246 0.470883 Se\n0.370754 0.370754 0.529117 Se\n0.388093 0.388093 0.052991 Tb\n0.800998 0.800998 0.321472 Tb\n0.199002 0.199002 0.678528 Tb\n0.611907 0.611907 0.947009 Tb\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ho-N-O-S-Se-Tb",
"density": 7.380324867718365,
"density_atomic": 0.049873587990405525,
"volume": 280.70970154971127,
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"formula_full": "Tb4 Ho2 Se2 S2 N2 O2",
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"spacegroup": 12
},
{
"id": "oqmd-1557956",
"created_at": "2022-09-04T15:55:38.798132Z",
"updated_at": "2022-09-04T15:55:38.798155Z",
"structure_string": "Tb2 Ho4 Se2 S2 N2 O2\n1.0\n7.705015 -1.920191 0.000000\n7.705015 1.920191 0.000000\n-1.432567 0.000000 9.402761\nHo N O S Se Tb\n4 2 2 2 2 2\ndirect\n0.194225 0.194225 0.167406 Ho\n0.606852 0.606852 0.441300 Ho\n0.393148 0.393148 0.558700 Ho\n0.805775 0.805775 0.832594 Ho\n0.094795 0.094795 0.303727 N\n0.905205 0.905205 0.696273 N\n0.461832 0.461832 0.360489 O\n0.538168 0.538168 0.639511 O\n0.365734 0.365734 0.028015 S\n0.634266 0.634266 0.971985 S\n0.785418 0.785418 0.349824 Se\n0.214582 0.214582 0.650176 Se\n0.949832 0.949832 0.232457 Tb\n0.050168 0.050168 0.767543 Tb\n",
"nsites": 14,
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"spacegroup": 12
},
{
"id": "oqmd-123426",
"created_at": "2022-09-04T15:51:31.725872Z",
"updated_at": "2022-09-04T15:51:31.725898Z",
"structure_string": "Na6 Cu2 P4 H12 N2 O26\n1.0\n7.132362 0.000000 0.000000\n0.000000 8.084239 0.000000\n-2.846682 0.000000 9.350886\nCu H N Na O P\n2 12 2 6 26 4\ndirect\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.909942 0.750000 0.001226 H\n0.272224 0.250000 0.133617 H\n0.337337 0.075062 0.385391 H\n0.337337 0.424938 0.385391 H\n0.201029 0.108233 0.480348 H\n0.201029 0.391767 0.480348 H\n0.798971 0.608233 0.519652 H\n0.798971 0.891767 0.519652 H\n0.662663 0.575062 0.614609 H\n0.662663 0.924938 0.614609 H\n0.727776 0.750000 0.866383 H\n0.090058 0.250000 0.998774 H\n0.619026 0.250000 0.277988 N\n0.380973 0.750000 0.722012 N\n0.970382 0.038773 0.182506 Na\n0.970382 0.461227 0.182506 Na\n0.164059 0.750000 0.432608 Na\n0.835941 0.250000 0.567392 Na\n0.029618 0.538773 0.817494 Na\n0.029618 0.961227 0.817494 Na\n0.272097 0.590221 0.048333 O\n0.272097 0.909779 0.048333 O\n0.127370 0.250000 0.104218 O\n0.516287 0.250000 0.148162 O\n0.683443 0.591152 0.171490 O\n0.683443 0.908849 0.171490 O\n0.081431 0.750000 0.183223 O\n0.450563 0.750000 0.274908 O\n0.804196 0.250000 0.310617 O\n0.534552 0.250000 0.376262 O\n0.817497 0.750000 0.400981 O\n0.218617 0.032550 0.404121 O\n0.218617 0.467449 0.404121 O\n0.781382 0.532550 0.595878 O\n0.781382 0.967450 0.595878 O\n0.182502 0.250000 0.599020 O\n0.465448 0.750000 0.623738 O\n0.195804 0.750000 0.689383 O\n0.549437 0.250000 0.725092 O\n0.918569 0.250000 0.816777 O\n0.316557 0.091151 0.828511 O\n0.316557 0.408849 0.828511 O\n0.483713 0.750000 0.851838 O\n0.872630 0.750000 0.895782 O\n0.727902 0.090221 0.951668 O\n0.727902 0.409779 0.951668 O\n0.261728 0.750000 0.130852 P\n0.669613 0.750000 0.253170 P\n0.330387 0.250000 0.746830 P\n0.738272 0.250000 0.869149 P\n",
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],
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"density_atomic": 0.0964446317908459,
"volume": 539.1694595586149,
"volume_molar": 6.244143036452128,
"formula_full": "Na6 Cu2 P4 H12 N2 O26",
"formula_reduced": "Na3CuP2H6NO13",
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"spacegroup": 11
},
{
"id": "oqmd-1558034",
"created_at": "2022-09-04T15:55:39.151965Z",
"updated_at": "2022-09-04T15:55:39.151992Z",
"structure_string": "Nd2 Gd2 Er2 Se4 N2 O2\n1.0\n7.848590 -1.962947 0.000000\n7.848590 1.962947 0.000000\n-1.560298 0.000000 9.805921\nEr Gd N Nd O Se\n2 2 2 2 2 4\ndirect\n0.952453 0.952453 0.243082 Er\n0.047547 0.047547 0.756918 Er\n0.191561 0.191561 0.166675 Gd\n0.808439 0.808439 0.833325 Gd\n0.093705 0.093705 0.301734 N\n0.906295 0.906295 0.698266 N\n0.610871 0.610871 0.444557 Nd\n0.389129 0.389129 0.555443 Nd\n0.461836 0.461836 0.357388 O\n0.538164 0.538164 0.642612 O\n0.371627 0.371627 0.036177 Se\n0.785802 0.785802 0.342440 Se\n0.214198 0.214198 0.657560 Se\n0.628373 0.628373 0.963823 Se\n",
"nsites": 14,
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"elements": [
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],
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"volume": 302.14721960518597,
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"formula_full": "Nd2 Gd2 Er2 Se4 N2 O2",
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},
{
"id": "oqmd-94654",
"created_at": "2022-09-04T15:51:31.934061Z",
"updated_at": "2022-09-04T15:51:31.934088Z",
"structure_string": "Na4 H8 C4 S4 O16 F12\n1.0\n6.199723 0.000000 0.000000\n0.000000 5.211712 0.000000\n0.000000 0.000000 16.497947\nC F H Na O S\n4 12 8 4 16 4\ndirect\n0.777372 0.250000 0.064683 C\n0.277372 0.250000 0.435317 C\n0.722629 0.749999 0.564684 C\n0.222629 0.749999 0.935317 C\n0.738917 0.038014 0.019521 F\n0.738917 0.461986 0.019521 F\n0.986607 0.250000 0.086857 F\n0.486607 0.250000 0.413143 F\n0.238917 0.038014 0.480479 F\n0.238917 0.461986 0.480479 F\n0.761084 0.538015 0.519521 F\n0.761084 0.961985 0.519521 F\n0.513394 0.749999 0.586857 F\n0.013394 0.749999 0.913143 F\n0.261084 0.538015 0.980480 F\n0.261084 0.961985 0.980480 F\n0.264578 0.597076 0.117869 H\n0.264578 0.902924 0.117869 H\n0.764579 0.597076 0.382131 H\n0.764579 0.902924 0.382131 H\n0.235422 0.097077 0.617869 H\n0.235422 0.402923 0.617869 H\n0.735422 0.097077 0.882132 H\n0.735422 0.402923 0.882132 H\n0.934132 0.749999 0.234411 Na\n0.434132 0.749999 0.265589 Na\n0.565869 0.250000 0.734411 Na\n0.065869 0.250000 0.765589 Na\n0.385588 0.250000 0.123237 O\n0.210926 0.749999 0.145804 O\n0.666401 0.016194 0.196871 O\n0.666401 0.483806 0.196871 O\n0.166401 0.016194 0.303129 O\n0.166401 0.483806 0.303129 O\n0.710927 0.749999 0.354196 O\n0.885590 0.250000 0.376763 O\n0.114412 0.749999 0.623237 O\n0.289074 0.250000 0.645805 O\n0.833600 0.516195 0.696872 O\n0.833600 0.983805 0.696872 O\n0.333600 0.516195 0.803129 O\n0.333600 0.983805 0.803129 O\n0.789074 0.250000 0.854196 O\n0.614411 0.749999 0.876764 O\n0.604592 0.250000 0.155059 S\n0.104592 0.250000 0.344941 S\n0.895409 0.749999 0.655059 S\n0.395410 0.749999 0.844941 S\n",
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"formula_full": "Na4 H8 C4 S4 O16 F12",
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{
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"created_at": "2022-09-04T15:55:39.265554Z",
"updated_at": "2022-09-04T15:55:39.265585Z",
"structure_string": "Nd2 Sm2 Ho2 Se4 N2 O2\n1.0\n7.850818 -1.991967 0.000000\n7.850818 1.991967 0.000000\n-0.879086 0.000000 9.670447\nHo N Nd O Se Sm\n2 2 2 2 4 2\ndirect\n0.796897 0.796897 0.323543 Ho\n0.203103 0.203103 0.676457 Ho\n0.895413 0.895413 0.185622 N\n0.104587 0.104587 0.814378 N\n0.037050 0.037050 0.273620 Nd\n0.962950 0.962950 0.726380 Nd\n0.531883 0.531883 0.144186 O\n0.468117 0.468117 0.855814 O\n0.209755 0.209755 0.157539 Se\n0.628723 0.628723 0.488865 Se\n0.371277 0.371277 0.511135 Se\n0.790245 0.790245 0.842461 Se\n0.388557 0.388557 0.051375 Sm\n0.611443 0.611443 0.948625 Sm\n",
"nsites": 14,
"nelements": 6,
"elements": [
"Ho",
"N",
"Nd",
"O",
"Se",
"Sm"
],
"chemical_system": "Ho-N-Nd-O-Se-Sm",
"density": 7.109145168203589,
"density_atomic": 0.046286510615915114,
"volume": 302.4639320118949,
"volume_molar": 13.010574095705007,
"formula_full": "Nd2 Sm2 Ho2 Se4 N2 O2",
"formula_reduced": "NdSmHoSe2NO",
"formula_anonymous": "ABCDEF2",
"formation_energy": -2.332862637436512,
"spacegroup": 12
}
]
}