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{
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{
"id": "mp-753160",
"created_at": "2022-09-04T14:45:16.304346Z",
"structure_string": "Bi4 O4 F4\n1.0\n3.791646 0.000000 0.000000\n0.000000 6.376568 0.000000\n0.000000 0.000000 7.388758\nBi O F\n4 4 4\ndirect\n0.250000 0.219849 0.913572 Bi\n0.750000 0.280151 0.413572 Bi\n0.250000 0.719849 0.586428 Bi\n0.750000 0.780151 0.086428 Bi\n0.750000 0.137064 0.068262 O\n0.250000 0.362936 0.568262 O\n0.750000 0.637064 0.431738 O\n0.250000 0.862936 0.931738 O\n0.750000 0.042842 0.660754 F\n0.250000 0.457158 0.160754 F\n0.750000 0.542842 0.839246 F\n0.250000 0.957158 0.339246 F\n",
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"formula_full": "Bi4 O4 F4",
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"spacegroup": 62
},
{
"id": "mp-831158",
"created_at": "2022-09-04T14:45:16.313416Z",
"structure_string": "Li12 Mn3 F18\n1.0\n4.418037 -7.652264 0.000000\n4.418037 7.652264 0.000000\n0.000000 0.000000 4.948619\nLi Mn F\n12 3 18\ndirect\n0.314305 0.000000 0.500000 Li\n0.350636 0.000000 0.000000 Li\n0.314305 0.314305 0.500000 Li\n0.649364 0.000000 0.000000 Li\n0.685695 0.000000 0.500000 Li\n0.350636 0.350636 0.000000 Li\n0.649364 0.649364 0.000000 Li\n0.000000 0.314305 0.500000 Li\n0.000000 0.350636 0.000000 Li\n0.685695 0.685695 0.500000 Li\n0.000000 0.649364 0.000000 Li\n0.000000 0.685695 0.500000 Li\n0.333333 0.666667 0.491912 Mn\n0.666667 0.333333 0.508088 Mn\n0.000000 0.000000 0.000000 Mn\n0.119500 0.239000 0.228929 F\n0.213322 0.426644 0.724826 F\n0.094620 0.547310 0.259286 F\n0.452690 0.547310 0.259286 F\n0.213322 0.786678 0.724826 F\n0.119500 0.880500 0.228929 F\n0.239000 0.119500 0.771071 F\n0.573356 0.786678 0.724826 F\n0.452690 0.905380 0.259286 F\n0.761000 0.880500 0.228929 F\n0.426644 0.213322 0.275174 F\n0.547310 0.094620 0.740714 F\n0.547310 0.452690 0.740714 F\n0.786678 0.213322 0.275174 F\n0.880500 0.119500 0.771071 F\n0.786678 0.573356 0.275174 F\n0.905380 0.452690 0.740714 F\n0.880500 0.761000 0.771071 F\n",
"nsites": 33,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.9283620250370777,
"density_atomic": 0.09862355036180807,
"volume": 334.6056786531915,
"volume_molar": 6.10618938165105,
"formula_full": "Li12 Mn3 F18",
"formula_reduced": "Li4MnF6",
"formula_anonymous": "AB4C6",
"energy": -186.32293316,
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"band_gap": 4.9148,
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"updated_at": "2021-11-28T01:36:57.221000Z",
"spacegroup": 164
},
{
"id": "mp-1222815",
"created_at": "2022-09-04T14:45:16.334062Z",
"structure_string": "La1 Gd1 Br2 O2\n1.0\n4.034636 0.000000 0.000000\n0.000000 4.034636 0.000000\n0.000000 0.000000 8.049424\nLa Gd Br O\n1 1 2 2\ndirect\n0.000000 0.000000 0.848337 La\n0.500000 0.500000 0.144518 Gd\n0.500000 0.500000 0.649147 Br\n0.000000 0.000000 0.347403 Br\n0.500000 0.000000 0.005298 O\n0.000000 0.500000 0.005298 O\n",
"nsites": 6,
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"elements": [
"La",
"Gd",
"Br",
"O"
],
"chemical_system": "Br-Gd-La-O",
"density": 6.183890881226691,
"density_atomic": 0.045790746908481686,
"volume": 131.03083930890494,
"volume_molar": 13.151435970319445,
"formula_full": "La1 Gd1 Br2 O2",
"formula_reduced": "LaGd(BrO)2",
"formula_anonymous": "ABC2D2",
"energy": -52.25960610999999,
"energy_per_atom": -8.709934351666666,
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"updated_at": "2021-11-28T01:36:56.071000Z",
"spacegroup": 99
},
{
"id": "mp-559163",
"created_at": "2022-09-04T14:45:16.275696Z",
"structure_string": "K4 Fe4 As8 O28\n1.0\n7.830323 0.000000 0.000000\n2.457630 8.223340 0.000000\n0.071717 0.014732 10.308790\nK Fe As O\n4 4 8 28\ndirect\n0.163993 0.460417 0.676196 K\n0.824174 0.061407 0.174719 K\n0.836007 0.539583 0.323804 K\n0.175826 0.938593 0.825281 K\n0.765933 0.264478 0.595364 Fe\n0.234067 0.735522 0.404636 Fe\n0.764775 0.770264 0.900865 Fe\n0.235225 0.229736 0.099135 Fe\n0.124496 0.664697 0.102853 As\n0.558530 0.679736 0.645114 As\n0.445961 0.796973 0.130324 As\n0.875504 0.335303 0.897147 As\n0.847585 0.848870 0.579645 As\n0.441470 0.320264 0.354886 As\n0.554039 0.203027 0.869676 As\n0.152415 0.151130 0.420355 As\n0.326611 0.981994 0.073504 O\n0.107983 0.473838 0.121137 O\n0.446133 0.757074 0.293131 O\n0.281617 0.499732 0.374173 O\n0.892017 0.526162 0.878863 O\n0.662507 0.738005 0.077981 O\n0.080302 0.778231 0.242396 O\n0.453611 0.241377 0.201290 O\n0.184347 0.958118 0.471745 O\n0.718383 0.500268 0.625827 O\n0.363047 0.185120 0.457437 O\n0.636953 0.814880 0.542563 O\n0.991191 0.783086 0.988490 O\n0.101835 0.192084 0.261062 O\n0.815653 0.041882 0.528255 O\n0.354150 0.681063 0.590859 O\n0.653542 0.344003 0.948656 O\n0.337493 0.261995 0.922019 O\n0.919698 0.221769 0.757604 O\n0.645850 0.318937 0.409141 O\n0.346458 0.655997 0.051344 O\n0.553867 0.242926 0.706869 O\n0.002093 0.710568 0.489648 O\n0.008809 0.216914 0.011510 O\n0.898165 0.807916 0.738938 O\n0.546389 0.758623 0.798710 O\n0.673389 0.018006 0.926496 O\n0.997907 0.289432 0.510352 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"K",
"Fe",
"As",
"O"
],
"chemical_system": "As-Fe-K-O",
"density": 3.5700703406495373,
"density_atomic": 0.06628527461736376,
"volume": 663.7975063691442,
"volume_molar": 9.085186407936325,
"formula_full": "K4 Fe4 As8 O28",
"formula_reduced": "KFeAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -294.82835778,
"energy_per_atom": -6.700644495,
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"updated_at": "2021-11-28T01:36:54.051000Z",
"spacegroup": 2
},
{
"id": "mp-1199804",
"created_at": "2022-09-04T14:45:16.276526Z",
"structure_string": "Si20 H24 C16 N8 Cl40\n1.0\n13.552055 0.000000 0.000000\n0.000000 13.659402 0.000000\n0.000000 0.000000 14.067530\nSi H C N Cl\n20 24 16 8 40\ndirect\n0.890350 0.030306 0.830321 Si\n0.390350 0.469694 0.669679 Si\n0.109650 0.530306 0.669679 Si\n0.609650 0.969694 0.830321 Si\n0.109650 0.969694 0.169679 Si\n0.609650 0.530306 0.330321 Si\n0.890350 0.469694 0.330321 Si\n0.390350 0.030306 0.169679 Si\n0.836525 0.018496 0.668206 Si\n0.336525 0.481503 0.831794 Si\n0.163475 0.518497 0.831794 Si\n0.663475 0.981503 0.668206 Si\n0.163475 0.981503 0.331794 Si\n0.663475 0.518497 0.168206 Si\n0.836525 0.481503 0.168206 Si\n0.336525 0.018496 0.331794 Si\n0.750000 0.000000 0.931092 Si\n0.250000 0.500000 0.568908 Si\n0.250000 0.000000 0.068908 Si\n0.750000 0.500000 0.431092 Si\n0.720591 0.617984 0.835966 H\n0.220591 0.882016 0.664034 H\n0.279409 0.117984 0.664034 H\n0.779409 0.382016 0.835966 H\n0.279409 0.382016 0.164034 H\n0.779409 0.117984 0.335966 H\n0.720591 0.882016 0.335966 H\n0.220591 0.617984 0.164034 H\n0.819040 0.601721 0.752682 H\n0.319040 0.898279 0.747318 H\n0.180960 0.101721 0.747318 H\n0.680960 0.398279 0.752682 H\n0.180960 0.398279 0.247318 H\n0.680960 0.101721 0.252682 H\n0.819040 0.898279 0.252682 H\n0.319040 0.601721 0.247318 H\n0.845798 0.625778 0.874951 H\n0.345798 0.874222 0.625049 H\n0.154202 0.125778 0.625049 H\n0.654202 0.374222 0.874951 H\n0.154202 0.374222 0.125049 H\n0.654202 0.125778 0.374951 H\n0.845798 0.874222 0.374951 H\n0.345798 0.625778 0.125049 H\n0.794067 0.746598 0.797605 C\n0.294067 0.753402 0.702395 C\n0.205933 0.246598 0.702395 C\n0.705933 0.253402 0.797605 C\n0.205933 0.253402 0.202395 C\n0.705933 0.246598 0.297605 C\n0.794067 0.753402 0.297605 C\n0.294067 0.746598 0.202395 C\n0.795173 0.642422 0.816123 C\n0.295173 0.857578 0.683877 C\n0.204827 0.142422 0.683877 C\n0.704827 0.357578 0.816123 C\n0.204827 0.357578 0.183877 C\n0.704827 0.142422 0.316123 C\n0.795173 0.857578 0.316123 C\n0.295173 0.642422 0.183877 C\n0.791701 0.830555 0.783778 N\n0.291701 0.669445 0.716222 N\n0.208299 0.330555 0.716222 N\n0.708299 0.169445 0.783778 N\n0.208299 0.169445 0.216222 N\n0.708299 0.330555 0.283778 N\n0.791701 0.669445 0.283778 N\n0.291701 0.830555 0.216222 N\n0.775613 0.883846 0.022427 Cl\n0.275613 0.616154 0.477573 Cl\n0.224387 0.383846 0.477573 Cl\n0.724387 0.116154 0.022427 Cl\n0.224387 0.116154 0.977573 Cl\n0.724387 0.383846 0.522427 Cl\n0.775613 0.616154 0.522427 Cl\n0.275613 0.883846 0.977573 Cl\n0.952274 0.166470 0.856953 Cl\n0.452274 0.333530 0.643047 Cl\n0.047726 0.666470 0.643047 Cl\n0.547726 0.833530 0.856953 Cl\n0.047726 0.833530 0.143047 Cl\n0.547726 0.666470 0.356953 Cl\n0.952274 0.333530 0.356953 Cl\n0.452274 0.166470 0.143047 Cl\n0.005825 0.935325 0.857756 Cl\n0.505825 0.564675 0.642244 Cl\n0.994175 0.435325 0.642244 Cl\n0.494175 0.064675 0.857756 Cl\n0.994175 0.064675 0.142244 Cl\n0.494175 0.435325 0.357756 Cl\n0.005825 0.564675 0.357756 Cl\n0.505825 0.935325 0.142244 Cl\n0.917025 0.915146 0.593125 Cl\n0.417025 0.584854 0.906875 Cl\n0.082975 0.415146 0.906875 Cl\n0.582975 0.084854 0.593125 Cl\n0.082975 0.084854 0.406875 Cl\n0.582975 0.415146 0.093125 Cl\n0.917025 0.584854 0.093125 Cl\n0.417025 0.915146 0.406875 Cl\n0.866452 0.146496 0.594216 Cl\n0.366452 0.353504 0.905784 Cl\n0.133548 0.646496 0.905784 Cl\n0.633548 0.853504 0.594216 Cl\n0.133548 0.853504 0.405784 Cl\n0.633548 0.646496 0.094216 Cl\n0.866452 0.353504 0.094216 Cl\n0.366452 0.146496 0.405784 Cl\n",
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"N",
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],
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"density": 1.4718934630831644,
"density_atomic": 0.04147334489255415,
"volume": 2604.082219068605,
"volume_molar": 14.520508957263237,
"formula_full": "Si20 H24 C16 N8 Cl40",
"formula_reduced": "Si5H6C4(NCl5)2",
"formula_anonymous": "A2B4C5D6E10",
"energy": -564.4713366,
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"spacegroup": 60
},
{
"id": "mp-1236180",
"created_at": "2022-09-04T14:45:16.284639Z",
"structure_string": "Li1 V2 Zn2 Si2 O10\n1.0\n3.528157 -0.059620 4.282829\n-3.193277 6.720803 -0.008798\n0.303036 0.124158 8.324703\nLi V Zn Si O\n1 2 2 2 10\ndirect\n0.494668 0.497370 0.003133 Li\n0.501055 0.499274 0.500297 V\n0.501836 0.999107 0.499912 V\n0.480859 0.205332 0.215222 Zn\n0.524642 0.794071 0.783997 Zn\n0.540606 0.231342 0.808894 Si\n0.462917 0.767128 0.190829 Si\n0.777639 0.115378 0.579053 O\n0.497767 0.416040 0.745527 O\n0.226649 0.883399 0.420399 O\n0.503804 0.581942 0.255221 O\n0.201295 0.674820 0.152665 O\n0.940065 0.948158 0.871769 O\n0.801416 0.323965 0.847518 O\n0.063529 0.050264 0.127945 O\n0.408794 0.731949 0.622134 O\n0.595813 0.266916 0.377554 O\n",
"nsites": 17,
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"elements": [
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"formula_full": "Li1 V2 Zn2 Si2 O10",
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"spacegroup": 2
},
{
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{
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{
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{
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}