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{
"id": "mp-1188447",
"created_at": "2022-09-04T14:41:24.291349Z",
"structure_string": "Ca4 Ho2 Ta2 O12\n1.0\n5.645151 0.000000 0.016371\n0.000000 5.811495 0.000000\n0.032665 0.000000 8.113118\nCa Ho Ta O\n4 2 2 12\ndirect\n0.489666 0.051250 0.245616 Ca\n0.989666 0.448750 0.745616 Ca\n0.510334 0.948750 0.754384 Ca\n0.010334 0.551250 0.254384 Ca\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.392071 0.539713 0.765329 O\n0.892071 0.960287 0.265329 O\n0.607929 0.460287 0.234671 O\n0.107929 0.039713 0.734671 O\n0.174313 0.292864 0.445031 O\n0.674313 0.207136 0.945031 O\n0.825687 0.707136 0.554969 O\n0.325687 0.792864 0.054969 O\n0.289787 0.817597 0.441755 O\n0.789787 0.682403 0.941755 O\n0.710213 0.182403 0.558245 O\n0.210213 0.317597 0.058245 O\n",
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{
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"created_at": "2022-09-04T14:40:24.466863Z",
"structure_string": "Sr4 Si8 O20\n1.0\n2.646978 -4.691486 0.000000\n2.646978 4.691486 0.000000\n0.000000 0.000000 13.669367\nSr Si O\n4 8 20\ndirect\n0.660740 0.339260 0.916087 Sr\n0.160740 0.839260 0.583913 Sr\n0.339260 0.660740 0.083913 Sr\n0.839260 0.160740 0.416087 Sr\n0.494250 0.505750 0.638549 Si\n0.005750 0.994250 0.138549 Si\n0.173844 0.826156 0.316397 Si\n0.994250 0.005750 0.861451 Si\n0.826156 0.173844 0.683603 Si\n0.505750 0.494250 0.361451 Si\n0.326156 0.673844 0.816397 Si\n0.673844 0.326156 0.183603 Si\n0.834987 0.165013 0.102625 O\n0.844401 0.664695 0.406174 O\n0.164695 0.344401 0.906174 O\n0.165013 0.834987 0.897375 O\n0.334987 0.665013 0.397375 O\n0.665013 0.334987 0.602625 O\n0.488235 0.511765 0.756927 O\n0.664695 0.844401 0.593826 O\n0.011765 0.988235 0.256927 O\n0.335305 0.155599 0.406174 O\n0.344401 0.164695 0.093826 O\n0.003462 0.496538 0.750000 O\n0.155599 0.335305 0.593826 O\n0.655599 0.835305 0.906174 O\n0.835305 0.655599 0.093826 O\n0.988235 0.011765 0.743073 O\n0.996538 0.503462 0.250000 O\n0.496538 0.003462 0.250000 O\n0.511765 0.488235 0.243073 O\n0.503462 0.996538 0.750000 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 4.378312218316385,
"density_atomic": 0.09425639436981759,
"volume": 339.4995131518304,
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"formula_full": "Sr4 Si8 O20",
"formula_reduced": "SrSi2O5",
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"updated_at": "2021-11-28T01:34:54.605000Z",
"spacegroup": 64
},
{
"id": "mp-24120",
"created_at": "2022-09-04T14:41:11.296215Z",
"structure_string": "Ca2 As2 H10 O12\n1.0\n7.718446 3.353807 0.000000\n-7.718446 3.353807 0.000000\n0.000000 3.125756 5.201326\nCa As H O\n2 2 10 12\ndirect\n0.180626 0.835813 0.253003 Ca\n0.835813 0.180626 0.753003 Ca\n0.663124 0.312036 0.269454 As\n0.312036 0.663124 0.769454 As\n0.964769 0.630433 0.851641 H\n0.630433 0.964769 0.351641 H\n0.265236 0.244722 0.904191 H\n0.244722 0.265236 0.404191 H\n0.328939 0.157245 0.733110 H\n0.157245 0.328939 0.233110 H\n0.765362 0.785563 0.482789 H\n0.785563 0.765362 0.982789 H\n0.678109 0.544236 0.641167 H\n0.544236 0.678109 0.141167 H\n0.821262 0.713798 0.496055 O\n0.178083 0.327405 0.389649 O\n0.327405 0.178083 0.889649 O\n0.713798 0.821262 0.996055 O\n0.860475 0.609693 0.003324 O\n0.609693 0.860475 0.503324 O\n0.823579 0.380500 0.434235 O\n0.380500 0.823579 0.934235 O\n0.374475 0.172927 0.428253 O\n0.172927 0.374475 0.928253 O\n0.625854 0.124734 0.151529 O\n0.124734 0.625854 0.651529 O\n",
"nsites": 26,
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"elements": [
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],
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"density_atomic": 0.09655201478182437,
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"formula_full": "Ca2 As2 H10 O12",
"formula_reduced": "CaAsH5O6",
"formula_anonymous": "ABC5D6",
"energy": -153.06579767,
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"updated_at": "2021-11-28T01:35:16.633000Z",
"spacegroup": 9
},
{
"id": "mp-1211527",
"created_at": "2022-09-04T14:48:23.019058Z",
"structure_string": "K2 Mn2 P6 O18\n1.0\n3.380223 -5.854718 0.000000\n3.380223 5.854718 0.000000\n0.000000 0.000000 10.184388\nK Mn P O\n2 2 6 18\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.666667 0.333333 0.000000 Mn\n0.666667 0.333333 0.500000 Mn\n0.384830 0.439493 0.250000 P\n0.560507 0.945338 0.250000 P\n0.384830 0.945338 0.750000 P\n0.054662 0.615170 0.250000 P\n0.560507 0.615170 0.750000 P\n0.054662 0.439493 0.750000 P\n0.934240 0.599257 0.123471 O\n0.400743 0.334983 0.123471 O\n0.934240 0.599257 0.376529 O\n0.934240 0.334983 0.623471 O\n0.665017 0.065760 0.123471 O\n0.400743 0.334983 0.376529 O\n0.400743 0.065760 0.623471 O\n0.934240 0.334983 0.876529 O\n0.665017 0.065760 0.376529 O\n0.400743 0.065760 0.876529 O\n0.665017 0.599257 0.623471 O\n0.665017 0.599257 0.876529 O\n0.141364 0.431659 0.250000 O\n0.568341 0.709705 0.250000 O\n0.141364 0.709705 0.750000 O\n0.290295 0.858636 0.250000 O\n0.568341 0.858636 0.750000 O\n0.290295 0.431659 0.750000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "K-Mn-O-P",
"density": 2.7266421248075274,
"density_atomic": 0.06946111735616387,
"volume": 403.10321897687305,
"volume_molar": 8.669801162456546,
"formula_full": "K2 Mn2 P6 O18",
"formula_reduced": "KMn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -216.0958871,
"energy_per_atom": -7.717710253571428,
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"updated_at": "2021-11-28T01:39:35.239000Z",
"spacegroup": 188
},
{
"id": "mp-1113741",
"created_at": "2022-09-04T14:39:19.828689Z",
"structure_string": "Na2 Li1 Sm1 Cl6\n1.0\n0.000000 5.197448 5.197448\n5.197448 0.000000 5.197448\n5.197448 5.197448 0.000000\nNa Li Sm Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sm\n0.742909 0.257091 0.257091 Cl\n0.257091 0.257091 0.742909 Cl\n0.257091 0.742909 0.742909 Cl\n0.257091 0.742909 0.257091 Cl\n0.742909 0.257091 0.742909 Cl\n0.742909 0.742909 0.257091 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.4600302522128015,
"density_atomic": 0.03561226082448528,
"volume": 280.8021666831239,
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"formula_full": "Na2 Li1 Sm1 Cl6",
"formula_reduced": "Na2LiSmCl6",
"formula_anonymous": "ABC2D6",
"energy": -42.61865581000001,
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"updated_at": "2021-11-28T01:34:38.489000Z",
"spacegroup": 225
},
{
"id": "mp-6227",
"created_at": "2022-09-04T14:45:25.494099Z",
"structure_string": "Ca4 Zn2 Si4 O14\n1.0\n7.906142 0.000000 0.000000\n0.000000 7.906142 0.000000\n0.000000 0.000000 5.059386\nCa Zn Si O\n4 2 4 14\ndirect\n0.169769 0.330231 0.498262 Ca\n0.330231 0.830231 0.501738 Ca\n0.669769 0.169769 0.501738 Ca\n0.830231 0.669769 0.498262 Ca\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.140723 0.640723 0.933982 Si\n0.359277 0.140723 0.066018 Si\n0.859277 0.359277 0.933982 Si\n0.640723 0.859277 0.066018 Si\n0.685891 0.417536 0.778968 O\n0.314109 0.582464 0.778968 O\n0.417536 0.314109 0.221032 O\n0.582464 0.685891 0.221032 O\n0.917536 0.185891 0.778968 O\n0.814109 0.917536 0.221032 O\n0.185891 0.082464 0.221032 O\n0.082464 0.814109 0.778968 O\n0.857795 0.357795 0.252668 O\n0.642205 0.857795 0.747332 O\n0.500000 0.000000 0.183876 O\n0.000000 0.500000 0.816124 O\n0.142205 0.642205 0.252668 O\n0.357795 0.142205 0.747332 O\n",
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"volume": 316.2474521523368,
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"formula_full": "Ca4 Zn2 Si4 O14",
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{
"id": "mp-1176512",
"created_at": "2022-09-04T14:45:20.593316Z",
"structure_string": "Mn4 P16 O44\n1.0\n9.814800 0.000000 -0.033608\n0.000000 8.406226 0.000000\n-2.209505 0.000000 11.312387\nMn P O\n4 16 44\ndirect\n0.037614 0.015373 0.783555 Mn\n0.462386 0.515373 0.716445 Mn\n0.537614 0.484627 0.283555 Mn\n0.962386 0.984627 0.216445 Mn\n0.181782 0.395662 0.828446 P\n0.063435 0.388509 0.241359 P\n0.318218 0.895662 0.671554 P\n0.260353 0.004527 0.426196 P\n0.284007 0.369521 0.452160 P\n0.215993 0.869521 0.047840 P\n0.239647 0.504527 0.073804 P\n0.436565 0.888509 0.258641 P\n0.563435 0.111491 0.741359 P\n0.760353 0.495473 0.926196 P\n0.784007 0.130479 0.952160 P\n0.715993 0.630479 0.547840 P\n0.739647 0.995473 0.573804 P\n0.681782 0.104338 0.328446 P\n0.936565 0.611491 0.758641 P\n0.818218 0.604338 0.171554 P\n0.089320 0.550724 0.770040 O\n0.153341 0.409048 0.965517 O\n0.112466 0.250305 0.774694 O\n0.203732 0.947367 0.930718 O\n0.169893 0.933281 0.668433 O\n0.073247 0.220341 0.205947 O\n0.124704 0.934752 0.374280 O\n0.131578 0.425868 0.374469 O\n0.109420 0.882949 0.122312 O\n0.132074 0.512049 0.162789 O\n0.254970 0.179621 0.472204 O\n0.330107 0.433281 0.831567 O\n0.296268 0.447367 0.569282 O\n0.387534 0.750305 0.725306 O\n0.346659 0.909048 0.534483 O\n0.410680 0.050724 0.729960 O\n0.245030 0.679621 0.027796 O\n0.367926 0.012049 0.337211 O\n0.390580 0.382949 0.377688 O\n0.368422 0.925868 0.125531 O\n0.375296 0.434752 0.125720 O\n0.426753 0.720341 0.294053 O\n0.573247 0.279659 0.705947 O\n0.624704 0.565248 0.874280 O\n0.631578 0.074132 0.874469 O\n0.609420 0.617051 0.622312 O\n0.632074 0.987951 0.662789 O\n0.754970 0.320379 0.972204 O\n0.589320 0.949276 0.270040 O\n0.653341 0.090952 0.465517 O\n0.612466 0.249695 0.274695 O\n0.703732 0.552633 0.430718 O\n0.669893 0.566719 0.168433 O\n0.745030 0.820379 0.527796 O\n0.867926 0.487951 0.837211 O\n0.890580 0.117051 0.877688 O\n0.868422 0.574132 0.625531 O\n0.875296 0.065248 0.625720 O\n0.926753 0.779659 0.794053 O\n0.830107 0.066719 0.331567 O\n0.796268 0.052633 0.069282 O\n0.887534 0.749695 0.225305 O\n0.846659 0.590952 0.034483 O\n0.910680 0.449276 0.229960 O\n",
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"formula_full": "Mn4 P16 O44",
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"spacegroup": 14
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{
"id": "mp-558844",
"created_at": "2022-09-04T14:48:20.717015Z",
"structure_string": "S12 N12 Cl12 O12\n1.0\n7.886633 0.000000 0.000000\n0.000000 10.512634 0.000000\n0.000000 0.000000 12.055110\nS N Cl O\n12 12 12 12\ndirect\n0.402541 0.519721 0.250000 S\n0.869468 0.868611 0.635040 S\n0.597459 0.480279 0.750000 S\n0.130532 0.131389 0.364960 S\n0.369468 0.631389 0.864960 S\n0.097459 0.019721 0.750000 S\n0.630532 0.368611 0.364960 S\n0.902541 0.980279 0.250000 S\n0.130532 0.131389 0.135040 S\n0.369468 0.631389 0.635040 S\n0.869468 0.868611 0.864960 S\n0.630532 0.368611 0.135040 S\n0.537975 0.549677 0.640181 N\n0.679154 0.304860 0.250000 N\n0.037975 0.950323 0.640181 N\n0.179154 0.195140 0.250000 N\n0.537975 0.549677 0.859819 N\n0.037975 0.950323 0.859819 N\n0.462025 0.450323 0.359819 N\n0.320846 0.695140 0.750000 N\n0.962025 0.049677 0.140181 N\n0.962025 0.049677 0.359819 N\n0.462025 0.450323 0.140181 N\n0.820846 0.804860 0.750000 N\n0.678570 0.992522 0.598568 Cl\n0.982326 0.193563 0.750000 Cl\n0.821430 0.492522 0.098568 Cl\n0.178570 0.507478 0.901432 Cl\n0.017674 0.806437 0.250000 Cl\n0.178570 0.507478 0.598568 Cl\n0.517674 0.693563 0.250000 Cl\n0.321430 0.007478 0.098568 Cl\n0.321430 0.007478 0.401432 Cl\n0.482326 0.306437 0.750000 Cl\n0.678570 0.992522 0.901432 Cl\n0.821430 0.492522 0.401432 Cl\n0.724027 0.958143 0.250000 O\n0.624777 0.277157 0.047793 O\n0.124777 0.222843 0.452207 O\n0.375223 0.722843 0.952207 O\n0.224027 0.541857 0.250000 O\n0.124777 0.222843 0.047793 O\n0.275973 0.041857 0.750000 O\n0.375223 0.722843 0.547793 O\n0.875223 0.777157 0.547793 O\n0.875223 0.777157 0.952207 O\n0.624777 0.277157 0.452207 O\n0.775973 0.458143 0.750000 O\n",
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{
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0.242063 Ca\n0.232115 0.448284 0.741893 Ca\n0.716212 0.025472 0.242040 Ca\n0.216026 0.025493 0.741985 Ca\n0.966355 0.949417 0.492278 Ca\n0.466431 0.949377 0.992510 Ca\n0.982184 0.541439 0.492229 Ca\n0.249125 0.498554 0.252147 In\n0.749342 0.498718 0.751988 In\n0.999556 0.998806 0.002222 In\n0.499318 0.998443 0.502171 In\n0.389725 0.812271 0.299819 P\n0.889747 0.812677 0.799568 P\n0.422904 0.310595 0.299882 P\n0.922924 0.310709 0.799744 P\n0.887657 0.277308 0.300056 P\n0.387576 0.277412 0.799854 P\n0.639583 0.813982 0.051262 P\n0.137858 0.810414 0.550065 P\n0.167428 0.303698 0.052759 P\n0.674391 0.308966 0.551134 P\n0.141428 0.782550 0.051595 P\n0.641560 0.782605 0.551531 P\n0.321489 0.679696 0.453959 P\n0.828414 0.682900 0.952740 P\n0.350801 0.216299 0.453780 P\n0.850725 0.216293 0.953671 P\n0.867328 0.190597 0.454734 P\n0.366796 0.188356 0.953755 P\n0.617445 0.721985 0.204987 P\n0.117415 0.722098 0.704770 P\n0.104249 0.177253 0.205439 P\n0.604606 0.177817 0.705098 P\n0.072926 0.690328 0.205207 P\n0.572912 0.690444 0.705066 P\n0.614929 0.230042 0.155304 P\n0.115123 0.229968 0.655302 P\n0.866748 0.731174 0.404545 P\n0.366227 0.732626 0.903766 P\n0.484283 0.539399 0.992562 Pb\n0.555520 0.523801 0.492240 Pb\n0.053735 0.522785 0.992615 Pb\n0.429131 0.880552 0.239651 O\n0.929737 0.880622 0.739392 O\n0.451150 0.331076 0.239720 O\n0.951091 0.331180 0.739602 O\n0.879746 0.309144 0.239930 O\n0.379900 0.309082 0.739720 O\n0.131028 0.831988 0.489938 O\n0.633004 0.836424 0.990893 O\n0.704024 0.377152 0.490722 O\n0.195529 0.369813 0.992082 O\n0.681137 0.815956 0.491099 O\n0.180296 0.815921 0.991197 O\n0.186650 0.660102 0.424050 O\n0.698178 0.664864 0.920367 O\n0.460221 0.378133 0.420192 O\n0.960280 0.378141 0.920101 O\n0.918824 0.109338 0.423562 O\n0.416413 0.103535 0.923794 O\n0.668782 0.885861 0.173792 O\n0.168859 0.886137 0.673655 O\n0.216823 0.155786 0.174782 O\n0.717460 0.157811 0.673827 O\n0.938961 0.608863 0.174641 O\n0.438975 0.608894 0.674539 O\n0.416771 0.630670 0.428363 O\n0.924443 0.633380 0.928128 O\n0.200981 0.139691 0.432208 O\n0.700969 0.140115 0.932004 O\n0.941109 0.361723 0.431968 O\n0.441847 0.358059 0.928163 O\n0.691432 0.646920 0.182643 O\n0.191065 0.647098 0.682192 O\n0.955283 0.126315 0.182976 O\n0.455355 0.126529 0.682798 O\n0.170835 0.861221 0.182313 O\n0.670788 0.861412 0.682275 O\n0.594044 0.188384 0.217072 O\n0.094158 0.188274 0.717085 O\n0.849791 0.692163 0.466510 O\n0.346977 0.695628 0.965859 O\n0.757064 0.233331 0.135936 O\n0.257233 0.233114 0.635862 O\n0.476474 0.107970 0.136044 O\n0.976612 0.107902 0.636074 O\n0.631363 0.388057 0.135803 O\n0.131472 0.387871 0.635930 O\n0.880606 0.607238 0.385741 O\n0.379420 0.607178 0.885767 O\n0.727172 0.734330 0.385893 O\n0.227834 0.736364 0.884491 O\n0.008042 0.888336 0.384524 O\n0.508954 0.888551 0.884032 O\n0.425399 0.858323 0.445304 O\n0.929486 0.860961 0.944778 O\n0.430698 0.125562 0.444955 O\n0.930482 0.125368 0.944750 O\n0.696690 0.123227 0.445246 O\n0.196230 0.122328 0.945026 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{
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{
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{
"id": "mp-1198292",
"created_at": "2022-09-04T14:42:21.521235Z",
"structure_string": "Nd2 H48 C8 I6 N16 O16\n1.0\n10.793883 0.000000 0.000000\n0.000000 7.927244 0.000000\n0.000000 4.926473 14.729130\nNd H C I N O\n2 48 8 6 16 16\ndirect\n0.153094 0.500000 0.250000 Nd\n0.846906 0.500000 0.750000 Nd\n0.362448 0.874752 0.009108 H\n0.362448 0.125248 0.490892 H\n0.637552 0.125248 0.990892 H\n0.637552 0.874752 0.509108 H\n0.508781 0.803423 0.988066 H\n0.508781 0.196577 0.511934 H\n0.491219 0.196577 0.011934 H\n0.491219 0.803423 0.488066 H\n0.501929 0.407249 0.175088 H\n0.501929 0.592751 0.324912 H\n0.498071 0.592751 0.824912 H\n0.498071 0.407249 0.675088 H\n0.591833 0.545056 0.086775 H\n0.591833 0.454944 0.413225 H\n0.408167 0.454944 0.913225 H\n0.408167 0.545056 0.586775 H\n0.820595 0.664349 0.218225 H\n0.820595 0.335651 0.281775 H\n0.179405 0.335651 0.781775 H\n0.179405 0.664349 0.718225 H\n0.731354 0.781747 0.273054 H\n0.731354 0.218253 0.226946 H\n0.268646 0.218253 0.726946 H\n0.268646 0.781747 0.773054 H\n0.933539 0.700043 0.462416 H\n0.933539 0.299957 0.037584 H\n0.066461 0.299957 0.537584 H\n0.066461 0.700043 0.962416 H\n0.797117 0.802913 0.412553 H\n0.797117 0.197087 0.087447 H\n0.202883 0.197087 0.587447 H\n0.202883 0.802913 0.912553 H\n0.312563 0.827796 0.260381 H\n0.312563 0.172204 0.239619 H\n0.687437 0.172204 0.739619 H\n0.687437 0.827796 0.760381 H\n0.220547 0.792622 0.342196 H\n0.220547 0.207378 0.157804 H\n0.779453 0.207378 0.657804 H\n0.779453 0.792622 0.842196 H\n0.112756 0.882322 0.103667 H\n0.112756 0.117678 0.396333 H\n0.887244 0.117678 0.896333 H\n0.887244 0.882322 0.603667 H\n0.983786 0.788444 0.103774 H\n0.983786 0.211556 0.396226 H\n0.016214 0.211556 0.896226 H\n0.016214 0.788444 0.603774 H\n0.414998 0.635871 0.098042 C\n0.414998 0.364129 0.401958 C\n0.585002 0.364129 0.901958 C\n0.585002 0.635871 0.598042 C\n0.894138 0.669561 0.339125 C\n0.894138 0.330439 0.160875 C\n0.105862 0.330439 0.660875 C\n0.105862 0.669561 0.839125 C\n0.530330 0.000000 0.250000 I\n0.469670 0.000000 0.750000 I\n0.784549 0.172617 0.494802 I\n0.784549 0.827383 0.005198 I\n0.215451 0.827383 0.505198 I\n0.215451 0.172617 0.994802 I\n0.425669 0.774347 0.020490 N\n0.425669 0.225653 0.479510 N\n0.574331 0.225653 0.979510 N\n0.574331 0.774347 0.520490 N\n0.511029 0.521367 0.122254 N\n0.511029 0.478633 0.377746 N\n0.488971 0.478633 0.877746 N\n0.488971 0.521367 0.622254 N\n0.805763 0.701268 0.274203 N\n0.805763 0.298732 0.225797 N\n0.194237 0.298732 0.725797 N\n0.194237 0.701268 0.774203 N\n0.874249 0.732574 0.409037 N\n0.874249 0.267426 0.090963 N\n0.125751 0.267426 0.590963 N\n0.125751 0.732574 0.909037 N\n0.316475 0.613506 0.144780 O\n0.316475 0.386494 0.355220 O\n0.683525 0.386494 0.855220 O\n0.683525 0.613506 0.644780 O\n0.990810 0.580549 0.335948 O\n0.990810 0.419451 0.164052 O\n0.009190 0.419451 0.664052 O\n0.009190 0.580549 0.835948 O\n0.232140 0.772940 0.283047 O\n0.232140 0.227060 0.216953 O\n0.767860 0.227060 0.716953 O\n0.767860 0.772940 0.783047 O\n0.067437 0.769911 0.130592 O\n0.067437 0.230089 0.369408 O\n0.932563 0.230089 0.869408 O\n0.932563 0.769911 0.630592 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
"Nd",
"H",
"C",
"I",
"N",
"O"
],
"chemical_system": "C-H-I-N-Nd-O",
"density": 2.206229941167548,
"density_atomic": 0.07617179774230493,
"volume": 1260.3089705822017,
"volume_molar": 7.905997939517415,
"formula_full": "Nd2 H48 C8 I6 N16 O16",
"formula_reduced": "NdH24C4I3(NO)8",
"formula_anonymous": "AB3C4D8E8F24",
"energy": -560.1042223200001,
"energy_per_atom": -5.834418982500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -541.06222232,
"band_gap": 4.0563,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001727,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.839000Z",
"spacegroup": 13
}
]
}