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{
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{
"id": "oqmd-1557541",
"created_at": "2022-09-04T15:55:49.235352Z",
"updated_at": "2022-09-04T15:55:49.235372Z",
"structure_string": "Tb2 Dy2 Er2 Se2 S2 N2 O2\n1.0\n7.535321 -1.932040 0.000000\n7.535321 1.932040 0.000000\n-1.282971 0.000000 9.459524\nDy Er N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.202639 0.202639 0.182414 Dy\n0.797361 0.797361 0.817586 Dy\n0.610957 0.610957 0.448093 Er\n0.389043 0.389043 0.551907 Er\n0.099867 0.099867 0.318113 N\n0.900133 0.900133 0.681887 N\n0.462813 0.462813 0.361750 O\n0.537187 0.537187 0.638250 O\n0.787643 0.787643 0.351058 S\n0.212357 0.212357 0.648942 S\n0.371785 0.371785 0.021243 Se\n0.628215 0.628215 0.978757 Se\n0.953823 0.953823 0.239229 Tb\n0.046177 0.046177 0.760771 Tb\n",
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{
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"structure_string": "Dy2 Y2 Ho2 Se2 S2 N2 O2\n1.0\n7.709822 -1.917375 0.000000\n7.709822 1.917375 0.000000\n-1.556688 0.000000 9.438639\nDy Ho N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.808437 0.808437 0.335194 Dy\n0.191563 0.191563 0.664806 Dy\n0.052160 0.052160 0.263694 Ho\n0.947840 0.947840 0.736306 Ho\n0.907798 0.907798 0.199572 N\n0.092202 0.092202 0.800428 N\n0.540337 0.540337 0.140087 O\n0.459663 0.459663 0.859913 O\n0.633349 0.633349 0.467421 S\n0.366651 0.366651 0.532579 S\n0.215738 0.215738 0.150843 Se\n0.784262 0.784262 0.849157 Se\n0.392759 0.392759 0.059482 Y\n0.607241 0.607241 0.940518 Y\n",
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{
"id": "oqmd-1557418",
"created_at": "2022-09-04T15:55:49.688322Z",
"updated_at": "2022-09-04T15:55:49.688343Z",
"structure_string": "Dy2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.533050 -1.919734 0.000000\n7.533050 1.919734 0.000000\n-1.482648 0.000000 9.479794\nDy Er Ho N O S Se\n2 2 2 2 2 2 2\ndirect\n0.611519 0.611519 0.445892 Dy\n0.388481 0.388481 0.554108 Dy\n0.199073 0.199073 0.179892 Er\n0.800927 0.800927 0.820108 Er\n0.950043 0.950043 0.241891 Ho\n0.049957 0.049957 0.758109 Ho\n0.096633 0.096633 0.311077 N\n0.903367 0.903367 0.688923 N\n0.460385 0.460385 0.361798 O\n0.539615 0.539615 0.638202 O\n0.785076 0.785076 0.348798 S\n0.214924 0.214924 0.651202 S\n0.368601 0.368601 0.026815 Se\n0.631399 0.631399 0.973185 Se\n",
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{
"id": "oqmd-1557612",
"created_at": "2022-09-04T15:55:49.488948Z",
"updated_at": "2022-09-04T15:55:49.488972Z",
"structure_string": "Dy2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.545730 -1.932862 0.000000\n7.545730 1.932862 0.000000\n-1.373526 0.000000 9.492328\nDy Er N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.798948 0.798948 0.317840 Dy\n0.201052 0.201052 0.682160 Dy\n0.389587 0.389587 0.052999 Er\n0.610413 0.610413 0.947001 Er\n0.901777 0.901777 0.183512 N\n0.098223 0.098223 0.816488 N\n0.538507 0.538507 0.137020 O\n0.461493 0.461493 0.862980 O\n0.213583 0.213583 0.148479 S\n0.786417 0.786417 0.851521 S\n0.628923 0.628923 0.475812 Se\n0.371077 0.371077 0.524188 Se\n0.048299 0.048299 0.259034 Y\n0.951701 0.951701 0.740966 Y\n",
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{
"id": "oqmd-1557529",
"created_at": "2022-09-04T15:55:49.559351Z",
"updated_at": "2022-09-04T15:55:49.559376Z",
"structure_string": "Y2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.670158 -1.907344 0.000000\n7.670158 1.907344 0.000000\n-1.523135 0.000000 9.408911\nEr Ho N O S Se Y\n2 2 2 2 2 2 2\ndirect\n0.393891 0.393891 0.059801 Er\n0.606109 0.606109 0.940199 Er\n0.052691 0.052691 0.263584 Ho\n0.947309 0.947309 0.736416 Ho\n0.908004 0.908004 0.196700 N\n0.091996 0.091996 0.803300 N\n0.540057 0.540057 0.138468 O\n0.459943 0.459943 0.861532 O\n0.633453 0.633453 0.467120 S\n0.366547 0.366547 0.532880 S\n0.215338 0.215338 0.148125 Se\n0.784662 0.784662 0.851875 Se\n0.807702 0.807702 0.333608 Y\n0.192298 0.192298 0.666392 Y\n",
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{
"id": "oqmd-1557530",
"created_at": "2022-09-04T15:55:49.597547Z",
"updated_at": "2022-09-04T15:55:49.597582Z",
"structure_string": "Nd2 Gd2 Er2 Se2 S2 N2 O2\n1.0\n7.628813 -1.963643 0.000000\n7.628813 1.963643 0.000000\n-1.525511 0.000000 9.706560\nEr Gd N Nd O S Se\n2 2 2 2 2 2 2\ndirect\n0.609217 0.609217 0.448288 Er\n0.390783 0.390783 0.551712 Er\n0.949067 0.949067 0.247146 Gd\n0.050933 0.050933 0.752854 Gd\n0.095645 0.095645 0.321997 N\n0.904355 0.904355 0.678003 N\n0.199102 0.199102 0.181417 Nd\n0.800898 0.800898 0.818583 Nd\n0.460806 0.460806 0.366317 O\n0.539194 0.539194 0.633683 O\n0.786443 0.786443 0.359532 S\n0.213557 0.213557 0.640468 S\n0.373888 0.373888 0.030577 Se\n0.626112 0.626112 0.969423 Se\n",
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"elements": [
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"density": 6.963681868890179,
"density_atomic": 0.04814078784169978,
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"formula_full": "Nd2 Gd2 Er2 Se2 S2 N2 O2",
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{
"id": "oqmd-1557552",
"created_at": "2022-09-04T15:55:49.628032Z",
"updated_at": "2022-09-04T15:55:49.628070Z",
"structure_string": "Tb2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.531134 -1.929035 0.000000\n7.531134 1.929035 0.000000\n-1.304058 0.000000 9.456158\nEr Ho N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.797911 0.797911 0.317629 Er\n0.202089 0.202089 0.682371 Er\n0.388574 0.388574 0.052713 Ho\n0.611426 0.611426 0.947287 Ho\n0.900446 0.900446 0.184426 N\n0.099554 0.099554 0.815574 N\n0.537705 0.537705 0.138661 O\n0.462295 0.462295 0.861339 O\n0.213280 0.213280 0.151202 S\n0.786720 0.786720 0.848798 S\n0.630240 0.630240 0.479312 Se\n0.369760 0.369760 0.520688 Se\n0.046660 0.046660 0.261961 Tb\n0.953340 0.953340 0.738039 Tb\n",
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{
"id": "oqmd-1557488",
"created_at": "2022-09-04T15:55:49.897831Z",
"updated_at": "2022-09-04T15:55:49.897860Z",
"structure_string": "Tb2 Nd2 Er2 Se2 S2 N2 O2\n1.0\n7.662688 -1.954623 0.000000\n7.662688 1.954623 0.000000\n-1.501842 0.000000 9.644789\nEr N Nd O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.199837 0.199837 0.175866 Er\n0.800163 0.800163 0.824134 Er\n0.098408 0.098408 0.303952 N\n0.901592 0.901592 0.696048 N\n0.614891 0.614891 0.447698 Nd\n0.385109 0.385109 0.552302 Nd\n0.461667 0.461667 0.355523 O\n0.538333 0.538333 0.644477 O\n0.785951 0.785951 0.339474 S\n0.214049 0.214049 0.660526 S\n0.367638 0.367638 0.024488 Se\n0.632362 0.632362 0.975512 Se\n0.952087 0.952087 0.235931 Tb\n0.047913 0.047913 0.764069 Tb\n",
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{
"id": "oqmd-1557542",
"created_at": "2022-09-04T15:55:50.046087Z",
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"structure_string": "Tb2 Y2 Er2 Se2 S2 N2 O2\n1.0\n7.551161 -1.929332 0.000000\n7.551161 1.929332 0.000000\n-1.531765 0.000000 9.563474\nEr N O S Se Tb Y\n2 2 2 2 2 2 2\ndirect\n0.050124 0.050124 0.255536 Er\n0.949876 0.949876 0.744464 Er\n0.904258 0.904258 0.189621 N\n0.095742 0.095742 0.810379 N\n0.539670 0.539670 0.138467 O\n0.460330 0.460330 0.861533 O\n0.214342 0.214342 0.150823 S\n0.785658 0.785658 0.849177 S\n0.629805 0.629805 0.469461 Se\n0.370195 0.370195 0.530539 Se\n0.388299 0.388299 0.053958 Tb\n0.611701 0.611701 0.946042 Tb\n0.801689 0.801689 0.322187 Y\n0.198311 0.198311 0.677813 Y\n",
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{
"id": "oqmd-1557605",
"created_at": "2022-09-04T15:55:50.261020Z",
"updated_at": "2022-09-04T15:55:50.261043Z",
"structure_string": "Tb2 Ho2 Er2 Se2 S2 N2 O2\n1.0\n7.716727 -1.913086 0.000000\n7.716727 1.913086 0.000000\n-1.514309 0.000000 9.400700\nEr Ho N O S Se Tb\n2 2 2 2 2 2 2\ndirect\n0.192648 0.192648 0.165079 Er\n0.807352 0.807352 0.834921 Er\n0.948894 0.948894 0.233051 Ho\n0.051106 0.051106 0.766949 Ho\n0.093104 0.093104 0.298309 N\n0.906896 0.906896 0.701691 N\n0.460931 0.460931 0.358125 O\n0.539069 0.539069 0.641875 O\n0.364840 0.364840 0.030438 S\n0.635160 0.635160 0.969562 S\n0.784973 0.784973 0.347295 Se\n0.215027 0.215027 0.652705 Se\n0.607702 0.607702 0.440587 Tb\n0.392298 0.392298 0.559413 Tb\n",
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"elements": [
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{
"id": "oqmd-7074",
"created_at": "2022-09-04T15:17:58.802602Z",
"updated_at": "2022-09-04T15:17:58.802631Z",
"structure_string": "Na2 P2 H10 C4 S2 N6 O8\n1.0\n5.753301 0.185561 -0.200885\n1.595935 6.590213 -0.039425\n1.808376 0.066541 9.580472\nC H N Na O P S\n4 10 6 2 8 2 2\ndirect\n0.771383 0.006820 0.346625 C\n0.817963 0.290462 0.482152 C\n0.182037 0.709537 0.517847 C\n0.228619 0.993179 0.653375 C\n0.820266 0.332137 0.003425 H\n0.092329 0.596390 0.141257 H\n0.021320 0.909736 0.173719 H\n0.102699 0.418373 0.409206 H\n0.450563 0.859719 0.474170 H\n0.549436 0.140282 0.525829 H\n0.897303 0.581628 0.590794 H\n0.978682 0.090263 0.826280 H\n0.907671 0.403609 0.858744 H\n0.179733 0.667864 0.996575 H\n0.943411 0.033506 0.242715 N\n0.012932 0.309388 0.389846 N\n0.699497 0.149073 0.451915 N\n0.300500 0.850928 0.548085 N\n0.987067 0.690613 0.610155 N\n0.056589 0.966495 0.757284 N\n0.529506 0.692176 0.188759 Na\n0.470496 0.307824 0.811241 Na\n0.177855 0.695525 0.096962 O\n0.862238 0.415916 0.154332 O\n0.681774 0.856422 0.351156 O\n0.253710 0.611225 0.406672 O\n0.746290 0.388776 0.593327 O\n0.318225 0.143577 0.648844 O\n0.137759 0.584085 0.845668 O\n0.822146 0.304475 0.903038 O\n0.044764 0.246306 0.219367 P\n0.955236 0.753695 0.780633 P\n0.379749 0.176795 0.128555 S\n0.620252 0.823205 0.871445 S\n",
"nsites": 34,
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"elements": [
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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",
"nsites": 42,
"nelements": 7,
"elements": [
"Ba",
"Ca",
"Na",
"O",
"S",
"Si",
"Ti"
],
"chemical_system": "Ba-Ca-Na-O-S-Si-Ti",
"density": 4.085403588271534,
"density_atomic": 0.07534661562400696,
"volume": 557.4238424933043,
"volume_molar": 7.992582958273209,
"formula_full": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26",
"formula_reduced": "Ba4Na2CaTi3Si4(SO13)2",
"formula_anonymous": "AB2C2D3E4F4G26",
"formation_energy": -2.9538654610461,
"spacegroup": 1
}
]
}