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{
"id": "oqmd-1557661",
"created_at": "2022-09-04T15:55:40.010070Z",
"updated_at": "2022-09-04T15:55:40.010103Z",
"structure_string": "Dy2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.688905 -1.908581 0.000000\n7.688905 1.908581 0.000000\n-1.489503 0.000000 9.369879\nDy Er Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.607345 0.607345 0.440611 Dy\n0.392655 0.392655 0.559389 Dy\n0.192940 0.192940 0.165907 Er\n0.807060 0.807060 0.834093 Er\n0.948915 0.948915 0.233555 Ho\n0.051085 0.051085 0.766445 Ho\n0.093284 0.093284 0.299651 N\n0.906716 0.906716 0.700349 N\n0.461004 0.461004 0.358967 O\n0.538996 0.538996 0.641033 O\n0.364922 0.364922 0.030314 S\n0.635078 0.635078 0.969686 S\n0.785019 0.785019 0.348577 Se\n0.214981 0.214981 0.651423 Se\n",
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"formula_full": "Dy2 Ho2 Er2 Se2 S2 N2 O2",
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},
{
"id": "oqmd-1558389",
"created_at": "2022-09-04T15:55:43.422453Z",
"updated_at": "2022-09-04T15:55:43.422475Z",
"structure_string": "Tb2 Gd2 Dy2 Se2 S2 N2 O2\n1.0\n7.771168 -1.931884 0.000000\n7.771168 1.931884 0.000000\n-1.474679 0.000000 9.501814\nDy Gd N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.806788 0.806788 0.335080 Dy\n0.193212 0.193212 0.664920 Dy\n0.391988 0.391988 0.059032 Gd\n0.608012 0.608012 0.940968 Gd\n0.905762 0.905762 0.199807 N\n0.094238 0.094238 0.800193 N\n0.538541 0.538541 0.141248 O\n0.461459 0.461459 0.858752 O\n0.633989 0.633989 0.470434 S\n0.366011 0.366011 0.529566 S\n0.214898 0.214898 0.152844 Se\n0.785102 0.785102 0.847156 Se\n0.050269 0.050269 0.266990 Tb\n0.949731 0.949731 0.733010 Tb\n",
"nsites": 14,
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"elements": [
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"volume_molar": 12.272321684822924,
"formula_full": "Tb2 Gd2 Dy2 Se2 S2 N2 O2",
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},
{
"id": "oqmd-1557673",
"created_at": "2022-09-04T15:55:39.853562Z",
"updated_at": "2022-09-04T15:55:39.853588Z",
"structure_string": "Dy2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.678480 -1.906463 0.000000\n7.678480 1.906463 0.000000\n-1.548824 0.000000 9.404289\nDy Er Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.808537 0.808537 0.334945 Dy\n0.191463 0.191463 0.665055 Dy\n0.052405 0.052405 0.263334 Er\n0.947595 0.947595 0.736666 Er\n0.393630 0.393630 0.059843 Ho\n0.606370 0.606370 0.940157 Ho\n0.908000 0.908000 0.198704 N\n0.092000 0.092000 0.801296 N\n0.539897 0.539897 0.139353 O\n0.460103 0.460103 0.860647 O\n0.632862 0.632862 0.466321 S\n0.367138 0.367138 0.533679 S\n0.215233 0.215233 0.149686 Se\n0.784767 0.784767 0.850314 Se\n",
"nsites": 14,
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"elements": [
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"density": 7.668062673356239,
"density_atomic": 0.05084736298699976,
"volume": 275.33384580001535,
"volume_molar": 11.843565538570196,
"formula_full": "Dy2 Ho2 Er2 Se2 S2 N2 O2",
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"formation_energy": -2.470119712176516,
"spacegroup": 12
},
{
"id": "oqmd-1557675",
"created_at": "2022-09-04T15:55:40.063447Z",
"updated_at": "2022-09-04T15:55:40.063472Z",
"structure_string": "Nd2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.823976 -1.927924 0.000000\n7.823976 1.927924 0.000000\n-1.628378 0.000000 9.542830\nEr Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.808969 0.808969 0.339267 Er\n0.191031 0.191031 0.660733 Er\n0.050982 0.050982 0.268916 Ho\n0.949018 0.949018 0.731084 Ho\n0.907712 0.907712 0.209551 N\n0.092288 0.092288 0.790449 N\n0.389921 0.389921 0.059355 Nd\n0.610079 0.610079 0.940645 Nd\n0.539734 0.539734 0.146618 O\n0.460266 0.460266 0.853382 O\n0.635809 0.635809 0.468640 S\n0.364191 0.364191 0.531360 S\n0.215461 0.215461 0.161199 Se\n0.784539 0.784539 0.838801 Se\n",
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"elements": [
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"density_atomic": 0.04862990638162503,
"volume": 287.8886891151809,
"volume_molar": 12.383615779024996,
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"spacegroup": 12
},
{
"id": "oqmd-1557683",
"created_at": "2022-09-04T15:55:39.810093Z",
"updated_at": "2022-09-04T15:55:39.810115Z",
"structure_string": "Gd2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.534518 -1.930968 0.000000\n7.534518 1.930968 0.000000\n-1.191636 0.000000 9.435501\nEr Gd Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.204943 0.204943 0.183055 Er\n0.795057 0.795057 0.816945 Er\n0.956393 0.956393 0.234989 Gd\n0.043607 0.043607 0.765011 Gd\n0.612131 0.612131 0.448752 Ho\n0.387869 0.387869 0.551248 Ho\n0.101948 0.101948 0.317727 N\n0.898052 0.898052 0.682273 N\n0.464026 0.464026 0.360047 O\n0.535974 0.535974 0.639953 O\n0.788433 0.788433 0.348075 S\n0.211567 0.211567 0.651925 S\n0.370662 0.370662 0.016727 Se\n0.629338 0.629338 0.983273 Se\n",
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"elements": [
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"S",
"Se"
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"density_atomic": 0.05099205605678049,
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"formula_full": "Gd2 Ho2 Er2 Se2 S2 N2 O2",
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"spacegroup": 12
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{
"id": "oqmd-38601",
"created_at": "2022-09-04T15:27:14.803552Z",
"updated_at": "2022-09-04T15:27:14.803581Z",
"structure_string": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26\n1.0\n14.616669 0.026974 0.002756\n-1.093518 7.039994 0.004812\n-0.463930 -0.071101 5.415385\nBa Ca Na O S Si Ti\n4 1 2 26 2 4 3\ndirect\n0.293974 0.295721 0.067394 Ba\n0.070445 0.540175 0.518817 Ba\n0.379778 0.833751 0.583588 Ba\n0.982817 0.002091 0.997861 Ba\n0.682199 0.143347 0.788378 Ca\n0.681580 0.423689 0.289936 Na\n0.682198 0.682698 0.791304 Na\n0.101035 0.688712 0.025807 O\n0.758671 0.949248 0.030199 O\n0.245374 0.917805 0.064752 O\n0.447518 0.848180 0.097791 O\n0.601063 0.675538 0.126933 O\n0.602663 0.112472 0.127804 O\n0.924538 0.302535 0.235345 O\n0.919461 0.676062 0.236765 O\n0.236132 0.617580 0.279143 O\n0.126656 0.210485 0.307837 O\n0.443395 0.160162 0.344876 O\n0.441518 0.534919 0.346252 O\n0.763950 0.162267 0.452142 O\n0.760769 0.724286 0.452339 O\n0.916706 0.987914 0.482665 O\n0.125161 0.915280 0.533770 O\n0.605525 0.903361 0.548259 O\n0.264411 0.156464 0.563099 O\n0.597718 0.389556 0.631716 O\n0.918736 0.676965 0.726318 O\n0.922764 0.301342 0.728105 O\n0.126911 0.212597 0.754088 O\n0.236834 0.622663 0.833745 O\n0.442024 0.535078 0.852868 O\n0.445024 0.159510 0.855191 O\n0.766801 0.435796 0.951074 O\n0.204878 0.716443 0.050779 S\n0.160548 0.119110 0.539189 S\n0.489707 0.643058 0.111295 Si\n0.491390 0.078585 0.113437 Si\n0.875231 0.194091 0.468200 Si\n0.871873 0.757474 0.469232 Si\n0.681701 0.907915 0.288923 Ti\n0.478400 0.358303 0.608366 Ti\n0.886020 0.477971 0.973607 Ti\n",
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"elements": [
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"density": 4.085403588271534,
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"volume": 557.4238424933043,
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"formula_full": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26",
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{
"id": "oqmd-1557678",
"created_at": "2022-09-04T15:55:39.877993Z",
"updated_at": "2022-09-04T15:55:39.878022Z",
"structure_string": "Gd2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.569225 -1.938807 0.000000\n7.569225 1.938807 0.000000\n-1.467339 0.000000 9.554382\nEr Gd N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.390281 0.390281 0.053344 Er\n0.609719 0.609719 0.946656 Er\n0.800667 0.800667 0.318749 Gd\n0.199333 0.199333 0.681251 Gd\n0.903443 0.903443 0.183261 N\n0.096557 0.096557 0.816739 N\n0.539193 0.539193 0.135427 O\n0.460807 0.460807 0.864573 O\n0.214427 0.214427 0.146202 S\n0.785573 0.785573 0.853798 S\n0.628497 0.628497 0.471986 Se\n0.371503 0.371503 0.528014 Se\n0.050399 0.050399 0.256284 Y\n0.949601 0.949601 0.743716 Y\n",
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{
"id": "oqmd-1557664",
"created_at": "2022-09-04T15:55:40.338430Z",
"updated_at": "2022-09-04T15:55:40.338454Z",
"structure_string": "Tb2 Nd2 Er2 Se2 S2 N2 O2\n1.0\n7.794851 -1.954256 0.000000\n7.794851 1.954256 0.000000\n-1.177423 0.000000 9.481692\nEr N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.605464 0.605464 0.442029 Er\n0.394536 0.394536 0.557971 Er\n0.097286 0.097286 0.311584 N\n0.902714 0.902714 0.688416 N\n0.951446 0.951446 0.227363 Nd\n0.048554 0.048554 0.772637 Nd\n0.463288 0.463288 0.362914 O\n0.536712 0.536712 0.637086 O\n0.364983 0.364983 0.019310 S\n0.635017 0.635017 0.980690 S\n0.785775 0.785775 0.353852 Se\n0.214225 0.214225 0.646148 Se\n0.197962 0.197962 0.172662 Tb\n0.802038 0.802038 0.827338 Tb\n",
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"elements": [
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{
"id": "oqmd-43830",
"created_at": "2022-09-04T15:33:15.474481Z",
"updated_at": "2022-09-04T15:33:15.474517Z",
"structure_string": "Zn1 As2 C6 S12 N12 O6 F12\n1.0\n11.377343 -0.000067 0.000013\n-5.688729 9.853222 0.000039\n0.000008 0.000030 6.460194\nAs C F N O S Zn\n2 6 12 12 6 12 1\ndirect\n0.333334 0.666665 0.447711 As\n0.666666 0.333335 0.552290 As\n0.092223 0.843843 0.237791 C\n0.751643 0.907772 0.237822 C\n0.156117 0.248349 0.237829 C\n0.843883 0.751652 0.762172 C\n0.248357 0.092228 0.762179 C\n0.907777 0.156157 0.762210 C\n0.211717 0.534563 0.289904 F\n0.465436 0.677152 0.289904 F\n0.322847 0.788282 0.289909 F\n0.797780 0.342593 0.394286 F\n0.544808 0.202221 0.394288 F\n0.657410 0.455195 0.394291 F\n0.342591 0.544806 0.605710 F\n0.202218 0.657406 0.605713 F\n0.455192 0.797780 0.605713 F\n0.677153 0.211719 0.710089 F\n0.788282 0.465438 0.710095 F\n0.534565 0.322848 0.710096 F\n0.167829 0.304504 0.050681 N\n0.695495 0.863327 0.050684 N\n0.136671 0.832166 0.050691 N\n0.410262 0.405329 0.165792 N\n0.995066 0.589734 0.165793 N\n0.594673 0.004937 0.165794 N\n0.405328 0.995064 0.834205 N\n0.004935 0.410266 0.834206 N\n0.589738 0.594672 0.834209 N\n0.863328 0.167832 0.949309 N\n0.304505 0.136672 0.949317 N\n0.832169 0.695495 0.949319 N\n0.045271 0.170028 0.325365 O\n0.829973 0.875242 0.325383 O\n0.124762 0.954754 0.325398 O\n0.875239 0.045247 0.674603 O\n0.170027 0.124758 0.674618 O\n0.954729 0.829972 0.674632 O\n0.913747 0.318813 0.020499 S\n0.405067 0.086252 0.020500 S\n0.681186 0.594934 0.020502 S\n0.694021 0.015599 0.352028 S\n0.321573 0.305979 0.352029 S\n0.984404 0.678421 0.352036 S\n0.015597 0.321579 0.647965 S\n0.678425 0.694019 0.647972 S\n0.305979 0.984402 0.647972 S\n0.318815 0.405067 0.979498 S\n0.594934 0.913749 0.979499 S\n0.086254 0.681188 0.979500 S\n0.000000 0.000000 0.500000 Zn\n",
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"elements": [
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"density_atomic": 0.07042177599357043,
"volume": 724.2078076056523,
"volume_molar": 8.551532072337718,
"formula_full": "Zn1 As2 C6 S12 N12 O6 F12",
"formula_reduced": "ZnAs2C6S12N12(OF2)6",
"formula_anonymous": "AB2C6D6E12F12G12",
"formation_energy": -0.891007191610356,
"spacegroup": 147
},
{
"id": "oqmd-1557777",
"created_at": "2022-09-04T15:55:40.113369Z",
"updated_at": "2022-09-04T15:55:40.113391Z",
"structure_string": "Nd2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.643796 -1.944269 0.000000\n7.643796 1.944269 0.000000\n-1.618943 0.000000 9.652337\nEr Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.950089 0.950089 0.240095 Er\n0.049911 0.049911 0.759905 Er\n0.197412 0.197412 0.173687 Ho\n0.802588 0.802588 0.826313 Ho\n0.095738 0.095738 0.301515 N\n0.904262 0.904262 0.698485 N\n0.614443 0.614443 0.446570 Nd\n0.385557 0.385557 0.553430 Nd\n0.460185 0.460185 0.355845 O\n0.539815 0.539815 0.644155 O\n0.785447 0.785447 0.340104 S\n0.214553 0.214553 0.659896 S\n0.368580 0.368580 0.030250 Se\n0.631420 0.631420 0.969750 Se\n",
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"elements": [
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],
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"density": 7.147624225576992,
"density_atomic": 0.048797786658206686,
"volume": 286.8982582767515,
"volume_molar": 12.341012108153091,
"formula_full": "Nd2 Ho2 Er2 Se2 S2 N2 O2",
"formula_reduced": "NdHoErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.4419782062241344,
"spacegroup": 12
},
{
"id": "oqmd-1557800",
"created_at": "2022-09-04T15:55:40.120860Z",
"updated_at": "2022-09-04T15:55:40.120891Z",
"structure_string": "Nd2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.750026 -1.933228 0.000000\n7.750026 1.933228 0.000000\n-1.726737 0.000000 9.622929\nEr Ho N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.055413 0.055413 0.254631 Er\n0.944587 0.944587 0.745369 Er\n0.395070 0.395070 0.058315 Ho\n0.604930 0.604930 0.941685 Ho\n0.911497 0.911497 0.192902 N\n0.088503 0.088503 0.807098 N\n0.812256 0.812256 0.336653 Nd\n0.187744 0.187744 0.663347 Nd\n0.541323 0.541323 0.135353 O\n0.458677 0.458677 0.864647 O\n0.629263 0.629263 0.455866 S\n0.370737 0.370737 0.544134 S\n0.216266 0.216266 0.143513 Se\n0.783734 0.783734 0.856487 Se\n",
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"elements": [
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],
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"density": 7.111580174507388,
"density_atomic": 0.04855170910028217,
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"volume_molar": 12.403560804752393,
"formula_full": "Nd2 Ho2 Er2 Se2 S2 N2 O2",
"formula_reduced": "NdHoErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.4284322205098485,
"spacegroup": 12
},
{
"id": "oqmd-1557739",
"created_at": "2022-09-04T15:55:40.180459Z",
"updated_at": "2022-09-04T15:55:40.180489Z",
"structure_string": "Nd2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.612582 -1.957385 0.000000\n7.612582 1.957385 0.000000\n-1.581269 0.000000 9.691694\nEr N Nd O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.391046 0.391046 0.052200 Er\n0.608954 0.608954 0.947800 Er\n0.905213 0.905213 0.179618 N\n0.094787 0.094787 0.820382 N\n0.801856 0.801856 0.319742 Nd\n0.198144 0.198144 0.680258 Nd\n0.539604 0.539604 0.133591 O\n0.460396 0.460396 0.866409 O\n0.213550 0.213550 0.141146 S\n0.786450 0.786450 0.858854 S\n0.625388 0.625388 0.466259 Se\n0.374612 0.374612 0.533741 Se\n0.051479 0.051479 0.251045 Y\n0.948521 0.948521 0.748955 Y\n",
"nsites": 14,
"nelements": 7,
"elements": [
"Er",
"N",
"Nd",
"O",
"S",
"Se",
"Y"
],
"chemical_system": "Er-N-Nd-O-S-Se-Y",
"density": 6.225723906717069,
"density_atomic": 0.04847190707351167,
"volume": 288.8270927481322,
"volume_molar": 12.423981484505912,
"formula_full": "Nd2 Y2 Er2 Se2 S2 N2 O2",
"formula_reduced": "NdYErSeSNO",
"formula_anonymous": "ABCDEFG",
"formation_energy": -2.43464536503366,
"spacegroup": 12
}
]
}