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{
"id": "mp-721943",
"created_at": "2022-09-04T14:42:04.868969Z",
"structure_string": "Cu4 Si4 H48 O24 F24\n1.0\n6.231121 -9.137633 0.000000\n6.231121 9.137633 0.000000\n-7.168768 0.000000 8.422112\nCu Si H O F\n4 4 48 24 24\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Si\n0.500000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.134157 0.309035 0.207764 H\n0.309035 0.207764 0.134157 H\n0.207764 0.134157 0.309035 H\n0.865843 0.690965 0.792236 H\n0.690965 0.792236 0.865843 H\n0.792236 0.865843 0.690965 H\n0.995064 0.248532 0.041030 H\n0.248532 0.041030 0.995064 H\n0.041030 0.995064 0.248532 H\n0.004936 0.751468 0.958970 H\n0.751468 0.958970 0.004936 H\n0.958970 0.004936 0.751468 H\n0.115930 0.772213 0.728086 H\n0.772213 0.728086 0.115930 H\n0.728086 0.115930 0.772213 H\n0.884070 0.227787 0.271914 H\n0.227787 0.271914 0.884070 H\n0.271914 0.884070 0.227787 H\n0.017194 0.756473 0.569488 H\n0.756473 0.569488 0.017194 H\n0.569488 0.017194 0.756473 H\n0.982806 0.243527 0.430512 H\n0.243527 0.430512 0.982806 H\n0.430512 0.982806 0.243527 H\n0.047613 0.493190 0.744276 H\n0.493190 0.744276 0.047613 H\n0.744276 0.047613 0.493190 H\n0.952387 0.506810 0.255724 H\n0.506810 0.255724 0.952387 H\n0.255724 0.952387 0.506810 H\n0.182632 0.489553 0.722853 H\n0.489553 0.722853 0.182632 H\n0.722853 0.182632 0.489553 H\n0.817368 0.510447 0.277147 H\n0.510447 0.277147 0.817368 H\n0.277147 0.817368 0.510447 H\n0.326115 0.720529 0.665162 H\n0.720529 0.665162 0.326115 H\n0.665162 0.326115 0.720529 H\n0.673885 0.279471 0.334838 H\n0.279471 0.334838 0.673885 H\n0.334838 0.673885 0.279471 H\n0.279267 0.600702 0.497883 H\n0.600702 0.497883 0.279267 H\n0.497883 0.279267 0.600702 H\n0.720733 0.399298 0.502117 H\n0.399298 0.502117 0.720733 H\n0.502117 0.720733 0.399298 H\n0.028815 0.215988 0.111990 O\n0.215988 0.111990 0.028815 O\n0.111990 0.028815 0.215988 O\n0.971185 0.784012 0.888010 O\n0.784012 0.888010 0.971185 O\n0.888010 0.971185 0.784012 O\n0.017616 0.697672 0.619449 O\n0.697672 0.619449 0.017616 O\n0.619449 0.017616 0.697672 O\n0.982384 0.302328 0.380551 O\n0.302328 0.380551 0.982384 O\n0.380551 0.982384 0.302328 O\n0.113719 0.528780 0.708384 O\n0.528780 0.708384 0.113719 O\n0.708384 0.113719 0.528780 O\n0.886281 0.471220 0.291616 O\n0.471220 0.291616 0.886281 O\n0.291616 0.886281 0.471220 O\n0.256138 0.672964 0.551588 O\n0.672964 0.551588 0.256138 O\n0.551588 0.256138 0.672964 O\n0.743862 0.327036 0.448412 O\n0.327036 0.448412 0.743862 O\n0.448412 0.743862 0.327036 O\n0.327893 0.481074 0.392149 F\n0.481074 0.392149 0.327893 F\n0.392149 0.327893 0.481074 F\n0.672107 0.518926 0.607851 F\n0.518926 0.607851 0.672107 F\n0.607851 0.672107 0.518926 F\n0.079304 0.699276 0.081533 F\n0.699276 0.081533 0.079304 F\n0.081533 0.079304 0.699276 F\n0.920696 0.300724 0.918467 F\n0.300724 0.918467 0.920696 F\n0.918467 0.920696 0.300724 F\n0.101164 0.542680 0.185508 F\n0.542680 0.185508 0.101164 F\n0.185508 0.101164 0.542680 F\n0.898836 0.457320 0.814492 F\n0.457320 0.814492 0.898836 F\n0.814492 0.898836 0.457320 F\n0.157860 0.525046 0.989933 F\n0.525046 0.989933 0.157860 F\n0.989933 0.157860 0.525046 F\n0.842140 0.474954 0.010067 F\n0.474954 0.010067 0.842140 F\n0.010067 0.842140 0.474954 F\n",
"nsites": 104,
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"elements": [
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"Si",
"H",
"O",
"F"
],
"chemical_system": "Cu-F-H-O-Si",
"density": 2.1726588052638336,
"density_atomic": 0.10843823374333304,
"volume": 959.0713202334327,
"volume_molar": 5.553521624350738,
"formula_full": "Cu4 Si4 H48 O24 F24",
"formula_reduced": "CuSiH12(OF)6",
"formula_anonymous": "ABC6D6E12",
"energy": -550.36986726,
"energy_per_atom": -5.292017954423077,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:40.839000Z",
"spacegroup": 148
},
{
"id": "mp-674017",
"created_at": "2022-09-04T14:42:04.873134Z",
"structure_string": "Nb17 Ir3 Se40\n1.0\n1.766561 19.977454 0.000000\n-1.766561 19.977454 0.000000\n0.000000 17.625197 20.347218\nNb Ir Se\n17 3 40\ndirect\n0.911028 0.911028 0.092043 Nb\n0.500000 0.500000 0.000000 Nb\n0.088972 0.088972 0.907957 Nb\n0.704753 0.704753 0.544578 Nb\n0.295247 0.295247 0.455422 Nb\n0.289326 0.289326 0.710511 Nb\n0.892279 0.892279 0.358567 Nb\n0.912952 0.912952 0.586849 Nb\n0.507672 0.507672 0.241507 Nb\n0.100189 0.100189 0.150286 Nb\n0.087048 0.087048 0.413151 Nb\n0.692422 0.692422 0.057783 Nb\n0.710674 0.710674 0.289489 Nb\n0.307578 0.307578 0.942217 Nb\n0.899811 0.899811 0.849714 Nb\n0.492328 0.492328 0.758493 Nb\n0.107721 0.107721 0.641433 Nb\n0.708850 0.708850 0.793964 Ir\n0.500000 0.500000 0.500000 Ir\n0.291150 0.291150 0.206036 Ir\n0.168497 0.168497 0.517180 Se\n0.831130 0.831130 0.217116 Se\n0.767413 0.767413 0.418073 Se\n0.435477 0.435477 0.132407 Se\n0.364166 0.364166 0.322996 Se\n0.033451 0.033451 0.031677 Se\n0.966549 0.966549 0.968323 Se\n0.965390 0.965390 0.227608 Se\n0.636278 0.636278 0.915172 Se\n0.564523 0.564523 0.867593 Se\n0.635834 0.635834 0.677004 Se\n0.568415 0.568415 0.117126 Se\n0.232618 0.232618 0.832826 Se\n0.168870 0.168870 0.782884 Se\n0.232587 0.232587 0.581927 Se\n0.165239 0.165239 0.020327 Se\n0.836337 0.836337 0.717526 Se\n0.831503 0.831503 0.482820 Se\n0.764860 0.764860 0.669924 Se\n0.765538 0.765538 0.927490 Se\n0.434176 0.434176 0.373295 Se\n0.437319 0.437319 0.627721 Se\n0.367862 0.367862 0.816872 Se\n0.367920 0.367920 0.578229 Se\n0.027161 0.027161 0.535623 Se\n0.034296 0.034296 0.279683 Se\n0.972839 0.972839 0.464377 Se\n0.965704 0.965704 0.720317 Se\n0.632080 0.632080 0.421771 Se\n0.632138 0.632138 0.183128 Se\n0.562681 0.562681 0.372279 Se\n0.565824 0.565824 0.626705 Se\n0.234462 0.234462 0.072510 Se\n0.235140 0.235140 0.330076 Se\n0.163663 0.163663 0.282474 Se\n0.834761 0.834761 0.979673 Se\n0.767382 0.767382 0.167174 Se\n0.431585 0.431585 0.882874 Se\n0.363722 0.363722 0.084828 Se\n0.034610 0.034610 0.772392 Se\n",
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"elements": [
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"Ir",
"Se"
],
"chemical_system": "Ir-Nb-Se",
"density": 6.144752351455509,
"density_atomic": 0.041777980116827214,
"volume": 1436.1632571085784,
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"formula_full": "Nb17 Ir3 Se40",
"formula_reduced": "Nb17Ir3Se40",
"formula_anonymous": "A3B17C40",
"energy": -396.84540993,
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"updated_at": "2021-11-28T01:35:37.863000Z",
"spacegroup": 12
},
{
"id": "mp-3727",
"created_at": "2022-09-04T14:42:04.864593Z",
"structure_string": "Nd6 Nb2 O14\n1.0\n3.782409 -5.508205 0.000000\n3.782409 5.508205 0.000000\n0.000000 0.000000 7.746111\nNd Nb O\n6 2 14\ndirect\n0.931186 0.478947 0.750000 Nd\n0.068814 0.521053 0.250000 Nd\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.521053 0.068814 0.250000 Nd\n0.478947 0.931186 0.750000 Nd\n0.500000 0.500000 0.000000 Nb\n0.500000 0.500000 0.500000 Nb\n0.571262 0.571262 0.750000 O\n0.428738 0.428738 0.250000 O\n0.846201 0.108797 0.750000 O\n0.153799 0.891203 0.250000 O\n0.108797 0.846201 0.750000 O\n0.891203 0.153799 0.250000 O\n0.438307 0.184306 0.965179 O\n0.561693 0.815694 0.465179 O\n0.184306 0.438307 0.965179 O\n0.815694 0.561693 0.465179 O\n0.438307 0.184306 0.534821 O\n0.561693 0.815694 0.034821 O\n0.815694 0.561693 0.034821 O\n0.184306 0.438307 0.534821 O\n",
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"elements": [
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"volume": 322.7693555083556,
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"formula_full": "Nd6 Nb2 O14",
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},
{
"id": "mp-779533",
"created_at": "2022-09-04T14:42:04.882110Z",
"structure_string": "Ba12 Br8 O8\n1.0\n6.367137 0.000000 0.000000\n0.000000 7.584598 0.000000\n0.000000 0.000000 19.738796\nBa Br O\n12 8 8\ndirect\n0.250000 0.152806 0.021985 Ba\n0.250000 0.694111 0.108640 Ba\n0.750000 0.048993 0.158552 Ba\n0.250000 0.548993 0.341448 Ba\n0.750000 0.194111 0.391360 Ba\n0.750000 0.652806 0.478015 Ba\n0.250000 0.347194 0.521985 Ba\n0.250000 0.805889 0.608640 Ba\n0.750000 0.451007 0.658552 Ba\n0.250000 0.951007 0.841448 Ba\n0.750000 0.305889 0.891360 Ba\n0.750000 0.847194 0.978015 Ba\n0.750000 0.418398 0.059259 Br\n0.250000 0.226130 0.226971 Br\n0.750000 0.726130 0.273029 Br\n0.250000 0.918398 0.440741 Br\n0.750000 0.081602 0.559259 Br\n0.250000 0.273870 0.726971 Br\n0.750000 0.773870 0.773029 Br\n0.250000 0.581602 0.940741 Br\n0.499652 0.919771 0.079347 O\n0.000348 0.919771 0.079347 O\n0.999652 0.419771 0.420654 O\n0.500348 0.419771 0.420654 O\n0.499652 0.580229 0.579346 O\n0.000348 0.580229 0.579346 O\n0.999652 0.080229 0.920654 O\n0.500348 0.080229 0.920654 O\n",
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"density": 4.2072275522155165,
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"volume": 953.2293819558139,
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"formula_full": "Ba12 Br8 O8",
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"formula_anonymous": "A2B2C3",
"energy": -152.42662418,
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"spacegroup": 62
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{
"id": "mp-1302740",
"created_at": "2022-09-04T14:42:04.883797Z",
"structure_string": "Li8 Ni6 Sb2 O16\n1.0\n-1.719327 5.740296 0.000121\n3.450263 4.157562 2.531127\n1.734344 0.518099 -10.214992\nLi Ni Sb O\n8 6 2 16\ndirect\n0.249157 0.499827 0.249918 Li\n0.749255 0.499803 0.749908 Li\n0.000112 0.499371 0.499475 Li\n0.500574 0.500723 0.000148 Li\n0.999242 0.500891 0.000714 Li\n0.501928 0.498850 0.499679 Li\n0.251327 0.499797 0.750112 Li\n0.751351 0.499759 0.250179 Li\n0.749037 0.000138 0.249345 Ni\n0.749113 0.999710 0.750682 Ni\n0.001035 0.999856 0.499965 Ni\n0.248742 0.000398 0.749348 Ni\n0.249263 0.999913 0.250758 Ni\n0.500849 0.000158 0.999839 Ni\n0.000841 0.000035 0.999986 Sb\n0.500888 0.000033 0.500066 Sb\n0.606380 0.785027 0.120443 O\n0.106366 0.785126 0.620617 O\n0.891818 0.215203 0.379456 O\n0.391836 0.215102 0.879361 O\n0.376138 0.764064 0.382142 O\n0.876496 0.763992 0.882043 O\n0.859973 0.764297 0.381705 O\n0.360198 0.764599 0.881764 O\n0.615873 0.767413 0.621279 O\n0.115787 0.767695 0.121369 O\n0.124081 0.236064 0.118464 O\n0.624406 0.235873 0.618336 O\n0.640343 0.235541 0.117645 O\n0.140506 0.235688 0.617809 O\n0.883496 0.232701 0.878773 O\n0.383585 0.232366 0.378679 O\n",
"nsites": 32,
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"elements": [
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"O"
],
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"density": 4.975271946371148,
"density_atomic": 0.10568545898669311,
"volume": 302.7852677824783,
"volume_molar": 5.69817344575118,
"formula_full": "Li8 Ni6 Sb2 O16",
"formula_reduced": "Li4Ni3SbO8",
"formula_anonymous": "AB3C4D8",
"energy": -194.46922757,
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"updated_at": "2021-11-28T01:35:35.798000Z",
"spacegroup": 12
},
{
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