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{
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{
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"structure_string": "Si2 As6\n1.0\n4.053915 -7.021587 0.000000\n4.053915 7.021587 0.000000\n0.000000 0.000000 4.348401\nSi As\n2 6\ndirect\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n0.230997 0.461993 0.250000 As\n0.538007 0.769003 0.250000 As\n0.230997 0.769003 0.250000 As\n0.769003 0.538007 0.750000 As\n0.461993 0.230997 0.750000 As\n0.769003 0.230997 0.750000 As\n",
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{
"id": "mp-1216074",
"created_at": "2022-09-04T14:46:17.093149Z",
"structure_string": "Y3 Si3 Ni1\n1.0\n-1.954239 2.072078 8.714932\n1.954239 -2.072078 8.714932\n1.954239 2.072078 -8.714932\nY Si Ni\n3 3 1\ndirect\n0.818095 0.318095 0.500000 Y\n0.184407 0.684407 0.500000 Y\n0.999218 0.999218 0.000000 Y\n0.644154 0.144154 0.500000 Si\n0.361726 0.861726 0.500000 Si\n0.559506 0.559506 0.000000 Si\n0.432895 0.432895 0.000000 Ni\n",
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{
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"structure_string": "Ga1 Fe1 Ni2\n1.0\n0.000000 2.874921 2.874921\n2.874921 0.000000 2.874921\n2.874921 2.874921 0.000000\nGa Fe Ni\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Fe\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n",
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"spacegroup": 225
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{
"id": "mp-22252",
"created_at": "2022-09-04T14:46:17.100750Z",
"structure_string": "La1 Fe3 B4 O12\n1.0\n3.818226 -4.858347 0.000000\n3.818226 4.858347 0.000000\n-2.363581 0.000000 5.709280\nLa Fe B O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.448501 0.551499 Fe\n0.551499 0.000000 0.448501 Fe\n0.448501 0.551499 0.000000 Fe\n0.500000 0.054700 0.945300 B\n0.945300 0.500000 0.054700 B\n0.054700 0.945300 0.500000 B\n0.500000 0.500000 0.500000 B\n0.377064 0.213233 0.970989 O\n0.029011 0.786767 0.622936 O\n0.786767 0.622936 0.029011 O\n0.622936 0.029011 0.786767 O\n0.643258 0.356742 0.500000 O\n0.356742 0.500000 0.643258 O\n0.500000 0.643258 0.356742 O\n0.911332 0.088668 0.500000 O\n0.088668 0.500000 0.911332 O\n0.500000 0.911332 0.088668 O\n0.213233 0.970989 0.377064 O\n0.970989 0.377064 0.213233 O\n",
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{
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"structure_string": "Ni6 P4 O16\n1.0\n4.745756 0.000000 0.000000\n0.000000 5.888852 0.000000\n0.000000 0.162409 10.226585\nNi P O\n6 4 16\ndirect\n0.013265 0.242009 0.725602 Ni\n0.513265 0.757991 0.774398 Ni\n0.486735 0.242009 0.225602 Ni\n0.986735 0.757991 0.274398 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.077811 0.748314 0.595101 P\n0.577811 0.251686 0.904899 P\n0.922189 0.251686 0.404899 P\n0.422189 0.748314 0.095101 P\n0.235435 0.534004 0.661766 O\n0.735435 0.465996 0.838234 O\n0.764565 0.465996 0.338234 O\n0.264565 0.534004 0.161766 O\n0.199142 0.947819 0.673681 O\n0.699142 0.052181 0.826319 O\n0.800858 0.052181 0.326319 O\n0.300858 0.947819 0.173681 O\n0.308486 0.743547 0.952733 O\n0.808486 0.256453 0.547267 O\n0.745161 0.731613 0.102054 O\n0.245161 0.268387 0.397946 O\n0.254839 0.268387 0.897946 O\n0.691514 0.256453 0.047267 O\n0.191514 0.743547 0.452733 O\n0.754839 0.731613 0.602054 O\n",
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{
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{
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"structure_string": "Tm2 O4\n1.0\n3.579486 0.000000 0.000000\n0.000000 4.148110 0.000000\n0.000000 1.832106 5.782987\nTm O\n2 4\ndirect\n0.250000 0.169732 0.185545 Tm\n0.750000 0.830268 0.814455 Tm\n0.250000 0.815931 0.553519 O\n0.750000 0.184069 0.446481 O\n0.250000 0.733090 0.047524 O\n0.750000 0.266910 0.952476 O\n",
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{
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"structure_string": "Ba4 C8 O18\n1.0\n6.484763 0.298309 0.406142\n0.835692 8.555734 3.661268\n-0.284236 0.031932 9.176780\nBa C O\n4 8 18\ndirect\n0.258862 0.165877 0.555511 Ba\n0.741138 0.834123 0.444489 Ba\n0.654235 0.512465 0.187123 Ba\n0.345765 0.487535 0.812877 Ba\n0.285487 0.669430 0.397879 C\n0.714513 0.330570 0.602121 C\n0.558238 0.152458 0.180487 C\n0.441762 0.847542 0.819513 C\n0.154052 0.582560 0.329363 C\n0.845948 0.417440 0.670637 C\n0.015106 0.176950 0.167701 C\n0.984894 0.823050 0.832299 C\n0.022559 0.087107 0.300637 O\n0.977441 0.912893 0.699363 O\n0.254466 0.470281 0.297776 O\n0.745534 0.529719 0.702224 O\n0.015079 0.275447 0.039428 O\n0.984921 0.724553 0.960572 O\n0.041248 0.374933 0.684790 O\n0.958752 0.625067 0.315210 O\n0.527785 0.322868 0.647286 O\n0.472215 0.677132 0.352714 O\n0.523941 0.303181 0.085013 O\n0.476059 0.696819 0.914987 O\n0.686505 0.053319 0.144498 O\n0.313495 0.946681 0.855502 O\n0.466323 0.106813 0.316542 O\n0.533677 0.893187 0.683458 O\n0.201750 0.719725 0.498928 O\n0.798250 0.280275 0.501072 O\n",
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{
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"structure_string": "Li4 Fe6 O12\n1.0\n5.128418 0.000000 0.000000\n-2.522350 4.474710 0.000000\n-2.494279 -1.535465 10.097718\nLi Fe O\n4 6 12\ndirect\n0.846844 0.254845 0.741763 Li\n0.512053 0.426362 0.241727 Li\n0.156167 0.758206 0.243439 Li\n0.165827 0.923802 0.743251 Li\n0.980084 0.161614 0.481928 Fe\n0.003156 0.333899 0.007273 Fe\n0.669793 0.499469 0.507690 Fe\n0.652281 0.652236 0.981784 Fe\n0.334441 0.831405 0.506600 Fe\n0.340720 0.998646 0.007201 Fe\n0.088932 0.031825 0.107293 O\n0.392716 0.174468 0.606622 O\n0.576172 0.133046 0.389128 O\n0.243684 0.273029 0.890391 O\n0.737460 0.386810 0.107249 O\n0.059221 0.529133 0.610363 O\n0.276655 0.490325 0.398570 O\n0.940796 0.626244 0.890232 O\n0.402295 0.694786 0.108236 O\n0.740015 0.884043 0.604799 O\n0.937853 0.785833 0.393931 O\n0.587729 0.972418 0.897458 O\n",
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"id": "mp-708034",
"created_at": "2022-09-04T14:46:17.034671Z",
"structure_string": "H26 Se4 N6 O16\n1.0\n3.355719 5.508074 0.000000\n-3.355719 5.508074 0.000000\n0.000000 5.165370 16.304108\nH Se N O\n26 4 6 16\ndirect\n0.132944 0.424188 0.125562 H\n0.424188 0.132944 0.625562 H\n0.355534 0.507190 0.006666 H\n0.507190 0.355534 0.506666 H\n0.598639 0.448356 0.863559 H\n0.448356 0.598639 0.363559 H\n0.770579 0.456793 0.780590 H\n0.456793 0.770579 0.280590 H\n0.238632 0.134997 0.343303 H\n0.134997 0.238632 0.843303 H\n0.394636 0.276837 0.351869 H\n0.276836 0.394636 0.851869 H\n0.283965 0.328503 0.262757 H\n0.328503 0.283965 0.762757 H\n0.092940 0.433953 0.346472 H\n0.433953 0.092940 0.846472 H\n0.772812 0.785615 0.699928 H\n0.785615 0.772812 0.199928 H\n0.873349 0.599474 0.635504 H\n0.599474 0.873349 0.135504 H\n0.735802 0.689018 0.915525 H\n0.689018 0.735802 0.415525 H\n0.588380 0.702502 0.676463 H\n0.702502 0.588380 0.176463 H\n0.968255 0.100493 0.007287 H\n0.100493 0.968255 0.507287 H\n0.860327 0.007947 0.390002 Se\n0.007947 0.860327 0.890002 Se\n0.031752 0.113397 0.130610 Se\n0.113397 0.031752 0.630610 Se\n0.428276 0.604544 0.023477 N\n0.604544 0.428276 0.523477 N\n0.247322 0.296957 0.325610 N\n0.296957 0.247322 0.825610 N\n0.757548 0.646787 0.687586 N\n0.646787 0.757548 0.187586 N\n0.907780 0.923294 0.488388 O\n0.923294 0.907780 0.988388 O\n0.812045 0.763715 0.371769 O\n0.763715 0.812045 0.871769 O\n0.583891 0.233043 0.397269 O\n0.233043 0.583891 0.897269 O\n0.361637 0.762039 0.337906 O\n0.762039 0.361637 0.837906 O\n0.005544 0.222151 0.025283 O\n0.222151 0.005544 0.525283 O\n0.215320 0.251992 0.139212 O\n0.251992 0.215320 0.639212 O\n0.764758 0.267885 0.176938 O\n0.267885 0.764758 0.676938 O\n0.347454 0.633788 0.094807 O\n0.633788 0.347454 0.594807 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"H",
"Se",
"N",
"O"
],
"chemical_system": "H-N-O-Se",
"density": 1.87918759006488,
"density_atomic": 0.08627618863373392,
"volume": 602.7155443868095,
"volume_molar": 6.980072781802682,
"formula_full": "H26 Se4 N6 O16",
"formula_reduced": "H13Se2N3O8",
"formula_anonymous": "A2B3C8D13",
"energy": -274.36737879000003,
"energy_per_atom": -5.276295745961539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.20937879,
"band_gap": 1.1857,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.270000Z",
"spacegroup": 9
}
]
}