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{
"id": "mp-29223",
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"structure_string": "Ba12 Si20 O52\n1.0\n4.780936 0.000000 0.000000\n0.000000 14.037991 0.000000\n0.000000 3.098115 20.278532\nBa Si O\n12 20 52\ndirect\n0.247871 0.435082 0.592413 Ba\n0.747871 0.064918 0.407587 Ba\n0.752129 0.564918 0.407587 Ba\n0.252129 0.935082 0.592413 Ba\n0.704904 0.293387 0.774062 Ba\n0.204904 0.206613 0.225938 Ba\n0.295096 0.706613 0.225938 Ba\n0.795096 0.793387 0.774062 Ba\n0.274947 0.156322 0.948961 Ba\n0.774947 0.343678 0.051039 Ba\n0.725053 0.843678 0.051039 Ba\n0.225053 0.656322 0.948961 Ba\n0.177835 0.182458 0.516847 Si\n0.677835 0.317542 0.483153 Si\n0.822165 0.817542 0.483153 Si\n0.322165 0.682458 0.516847 Si\n0.177120 0.165624 0.674127 Si\n0.677120 0.334376 0.325873 Si\n0.822880 0.834376 0.325873 Si\n0.322880 0.665624 0.674127 Si\n0.681623 0.038581 0.713948 Si\n0.181623 0.461419 0.286052 Si\n0.318377 0.961419 0.286052 Si\n0.818377 0.538581 0.713948 Si\n0.791182 0.020506 0.863474 Si\n0.291182 0.479494 0.136526 Si\n0.208818 0.979494 0.136526 Si\n0.708818 0.520506 0.863474 Si\n0.292482 0.892625 0.906802 Si\n0.792482 0.607375 0.093198 Si\n0.707518 0.107375 0.093198 Si\n0.207518 0.392625 0.906802 Si\n0.851354 0.214574 0.497198 O\n0.351354 0.285426 0.502802 O\n0.148646 0.785426 0.502802 O\n0.648646 0.714574 0.497198 O\n0.265912 0.095175 0.479640 O\n0.765912 0.404825 0.520360 O\n0.734088 0.904825 0.520360 O\n0.234088 0.595175 0.479640 O\n0.190246 0.145552 0.596966 O\n0.690246 0.354448 0.403034 O\n0.809754 0.854448 0.403034 O\n0.309754 0.645552 0.596966 O\n0.263650 0.270885 0.687288 O\n0.763650 0.229115 0.312712 O\n0.736350 0.729115 0.312712 O\n0.236350 0.770885 0.687288 O\n0.851333 0.143004 0.699971 O\n0.351333 0.356996 0.300029 O\n0.148667 0.856996 0.300029 O\n0.648667 0.643004 0.699971 O\n0.749958 0.986834 0.790227 O\n0.352317 0.073258 0.713827 O\n0.647683 0.926742 0.286173 O\n0.147683 0.573258 0.713827 O\n0.743995 0.961238 0.666219 O\n0.243995 0.538762 0.333781 O\n0.256005 0.038762 0.333781 O\n0.756005 0.461238 0.666219 O\n0.721012 0.131062 0.866010 O\n0.221012 0.368938 0.133990 O\n0.278988 0.868938 0.133990 O\n0.778988 0.631062 0.866010 O\n0.283884 0.338622 0.980129 O\n0.783884 0.161378 0.019871 O\n0.716116 0.661378 0.019871 O\n0.216116 0.838622 0.980129 O\n0.225841 0.321365 0.851804 O\n0.725841 0.178635 0.148196 O\n0.774159 0.678635 0.148196 O\n0.274159 0.821365 0.851804 O\n0.886183 0.439327 0.914771 O\n0.386183 0.060673 0.085229 O\n0.113817 0.560673 0.085229 O\n0.613817 0.939327 0.914771 O\n0.382798 0.496571 0.886687 O\n0.882798 0.003429 0.113313 O\n0.617202 0.503429 0.113313 O\n0.117202 0.996571 0.886687 O\n0.750042 0.486834 0.790227 O\n0.250042 0.013166 0.209773 O\n0.249958 0.513166 0.209773 O\n0.852317 0.426742 0.286173 O\n",
"nsites": 84,
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"elements": [
"Ba",
"Si",
"O"
],
"chemical_system": "Ba-O-Si",
"density": 3.711053323191014,
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"volume": 1360.988332589361,
"volume_molar": 9.75721822806051,
"formula_full": "Ba12 Si20 O52",
"formula_reduced": "Ba3Si5O13",
"formula_anonymous": "A3B5C13",
"energy": -671.8015970700001,
"energy_per_atom": -7.9976380603571435,
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"updated_at": "2021-11-28T01:37:12.911000Z",
"spacegroup": 14
},
{
"id": "mp-565400",
"created_at": "2022-09-04T14:45:17.710961Z",
"structure_string": "Re4 As4 C20 S4 N4 O20 F28\n1.0\n6.822869 0.000000 0.000000\n0.000000 11.366891 0.000000\n0.000000 0.000000 17.549443\nRe As C S N O F\n4 4 20 4 4 20 28\ndirect\n0.768450 0.466786 0.129289 Re\n0.231550 0.966786 0.370711 Re\n0.731550 0.533214 0.629289 Re\n0.268450 0.033214 0.870711 Re\n0.783871 0.003346 0.630558 As\n0.716129 0.996654 0.130558 As\n0.216129 0.503346 0.869442 As\n0.283871 0.496654 0.369442 As\n0.841211 0.398654 0.693694 C\n0.530010 0.948959 0.871489 C\n0.839513 0.373807 0.222228 C\n0.158789 0.898654 0.806306 C\n0.501634 0.886059 0.373078 C\n0.498366 0.386059 0.126922 C\n0.969990 0.051041 0.371489 C\n0.889053 0.336703 0.064075 C\n0.469990 0.448959 0.628511 C\n0.110947 0.836703 0.435925 C\n0.389053 0.163297 0.935925 C\n0.610947 0.663297 0.564075 C\n0.341211 0.101346 0.306306 C\n0.339513 0.126193 0.777772 C\n0.658789 0.601346 0.193694 C\n0.001634 0.613941 0.626922 C\n0.160487 0.873807 0.277772 C\n0.030010 0.551041 0.128511 C\n0.998366 0.113941 0.873078 C\n0.660487 0.626193 0.722228 C\n0.200752 0.867443 0.034775 S\n0.299248 0.132557 0.534775 S\n0.799248 0.367443 0.465225 S\n0.700752 0.632557 0.965225 S\n0.307649 0.056188 0.469179 N\n0.192351 0.943812 0.969179 N\n0.807649 0.443812 0.530821 N\n0.692351 0.556188 0.030821 N\n0.962700 0.265417 0.027615 O\n0.898508 0.322785 0.730604 O\n0.177113 0.600485 0.127588 O\n0.624348 0.683089 0.774877 O\n0.124348 0.816911 0.225123 O\n0.347711 0.340797 0.125737 O\n0.822887 0.100485 0.372412 O\n0.652289 0.840797 0.374263 O\n0.537300 0.734583 0.527615 O\n0.601492 0.677215 0.230604 O\n0.152289 0.659203 0.625737 O\n0.322887 0.399515 0.627588 O\n0.375652 0.183089 0.725123 O\n0.462700 0.234583 0.972385 O\n0.875652 0.316911 0.274877 O\n0.101492 0.822785 0.769396 O\n0.677113 0.899515 0.872412 O\n0.037300 0.765417 0.472385 O\n0.847711 0.159203 0.874263 O\n0.398508 0.177215 0.269396 O\n0.167781 0.351050 0.857516 F\n0.470484 0.473253 0.877231 F\n0.970484 0.026747 0.122769 F\n0.108308 0.226716 0.532871 F\n0.038474 0.032873 0.640015 F\n0.891692 0.726716 0.967129 F\n0.769982 0.845666 0.116877 F\n0.461526 0.967127 0.140015 F\n0.391692 0.773284 0.032871 F\n0.810936 0.987559 0.530277 F\n0.529516 0.973253 0.622769 F\n0.667781 0.148950 0.142484 F\n0.689064 0.012441 0.030277 F\n0.608308 0.273284 0.467129 F\n0.832219 0.851050 0.642484 F\n0.332219 0.648950 0.357516 F\n0.259178 0.478358 0.269570 F\n0.759178 0.021642 0.730430 F\n0.740822 0.978358 0.230430 F\n0.730018 0.154334 0.616877 F\n0.538474 0.467127 0.359985 F\n0.310936 0.512441 0.469723 F\n0.029516 0.526747 0.377231 F\n0.189064 0.487559 0.969723 F\n0.230018 0.345666 0.383123 F\n0.240822 0.521642 0.769570 F\n0.961526 0.532873 0.859985 F\n0.269982 0.654334 0.883123 F\n",
"nsites": 84,
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"elements": [
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"As",
"C",
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"N",
"O",
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],
"chemical_system": "As-C-F-N-O-Re-S",
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"formula_full": "Re4 As4 C20 S4 N4 O20 F28",
"formula_reduced": "ReAsC5SNO5F7",
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"updated_at": "2021-11-28T01:36:56.786000Z",
"spacegroup": 19
},
{
"id": "mp-32755",
"created_at": "2022-09-04T14:39:20.376375Z",
"structure_string": "La16 Te24\n1.0\n-4.836854 4.836854 14.545313\n4.836854 -4.836854 14.545313\n4.836854 4.836854 -14.545313\nLa Te\n16 24\ndirect\n0.203574 0.329048 0.614007 La\n0.417679 0.917679 0.500000 La\n0.995069 0.625000 0.870069 La\n0.034959 0.920952 0.374525 La\n0.332321 0.332321 0.000000 La\n0.546426 0.660433 0.625475 La\n0.754931 0.125000 0.129931 La\n0.339567 0.965041 0.885993 La\n0.375000 0.245069 0.370069 La\n0.667679 0.667679 0.000000 La\n0.875000 0.004931 0.629931 La\n0.079048 0.453574 0.114007 La\n0.082321 0.582321 0.500000 La\n0.670952 0.284959 0.874525 La\n0.715041 0.589567 0.385993 La\n0.410433 0.796426 0.125475 La\n0.507631 0.259758 0.902301 Te\n0.720501 0.822828 0.747324 Te\n0.357457 0.605330 0.097699 Te\n0.242369 0.644670 0.252127 Te\n0.392543 0.990242 0.747873 Te\n0.075505 0.973177 0.252676 Te\n0.845757 0.591985 0.906315 Te\n0.029499 0.276823 0.602327 Te\n0.060559 0.154243 0.746228 Te\n0.685670 0.939441 0.093685 Te\n0.674495 0.427172 0.397673 Te\n0.572828 0.970501 0.247324 Te\n0.723177 0.325505 0.752676 Te\n0.408015 0.314330 0.253772 Te\n0.177172 0.924495 0.897673 Te\n0.355330 0.607457 0.597699 Te\n0.394670 0.492369 0.752127 Te\n0.026823 0.279499 0.102327 Te\n0.009758 0.757631 0.402301 Te\n0.904243 0.310559 0.246228 Te\n0.064330 0.658015 0.753772 Te\n0.740242 0.642543 0.247873 Te\n0.689441 0.935670 0.593685 Te\n0.341985 0.095757 0.406315 Te\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "La-Te",
"density": 6.447269531554443,
"density_atomic": 0.029386710315528287,
"volume": 1361.1595027315298,
"volume_molar": 20.49273530565219,
"formula_full": "La16 Te24",
"formula_reduced": "La2Te3",
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"energy": -228.71205287,
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"updated_at": "2021-11-28T01:34:28.536000Z",
"spacegroup": 122
},
{
"id": "mp-1205154",
"created_at": "2022-09-04T14:39:58.471034Z",
"structure_string": "Ga2 Si6 P2 H60 C20 N4 Cl8\n1.0\n8.960557 0.000000 0.000000\n0.000000 13.348609 0.000000\n-1.932681 0.000000 11.381371\nGa Si P H C N Cl\n2 6 2 60 20 4 8\ndirect\n0.076066 0.002138 0.862006 Ga\n0.923934 0.502138 0.137994 Ga\n0.420471 0.912388 0.142156 Si\n0.579529 0.412388 0.857844 Si\n0.358872 0.162936 0.300968 Si\n0.641128 0.662936 0.699032 Si\n0.219443 0.974070 0.411734 Si\n0.780557 0.474070 0.588266 Si\n0.099893 0.997295 0.080147 P\n0.900107 0.497295 0.919853 P\n0.293571 0.746456 0.148819 H\n0.706429 0.246456 0.851181 H\n0.446630 0.743188 0.069016 H\n0.553370 0.243188 0.930984 H\n0.269526 0.792451 0.001375 H\n0.730474 0.292451 0.998625 H\n0.972963 0.096299 0.210879 H\n0.027037 0.596299 0.789121 H\n0.874824 0.091691 0.061576 H\n0.125176 0.591691 0.938424 H\n0.035994 0.171479 0.099089 H\n0.964006 0.671479 0.900911 H\n0.480129 0.966742 0.529658 H\n0.519871 0.466742 0.470342 H\n0.336567 0.953048 0.618369 H\n0.663433 0.453048 0.381631 H\n0.381589 0.073265 0.571154 H\n0.618411 0.573265 0.428846 H\n0.028983 0.100925 0.456284 H\n0.971017 0.600925 0.543716 H\n0.016014 0.986077 0.531061 H\n0.983986 0.486077 0.468939 H\n0.937560 0.995187 0.380128 H\n0.062440 0.495187 0.619872 H\n0.146334 0.253556 0.369953 H\n0.853666 0.753556 0.630047 H\n0.321926 0.315544 0.410415 H\n0.678074 0.815544 0.589585 H\n0.278732 0.210448 0.492990 H\n0.721268 0.710448 0.507010 H\n0.598220 0.118278 0.439845 H\n0.401780 0.618278 0.560155 H\n0.608971 0.237058 0.371973 H\n0.391029 0.737058 0.628027 H\n0.631071 0.126853 0.291903 H\n0.368929 0.626853 0.708097 H\n0.349745 0.179274 0.082679 H\n0.650255 0.679274 0.917321 H\n0.421877 0.287428 0.162362 H\n0.578123 0.787428 0.837638 H\n0.224728 0.266632 0.134583 H\n0.775272 0.766632 0.865417 H\n0.604305 0.964184 0.319602 H\n0.395695 0.464184 0.680398 H\n0.655802 0.850914 0.255045 H\n0.344198 0.350914 0.744955 H\n0.512896 0.849416 0.344072 H\n0.487104 0.349416 0.655928 H\n0.111252 0.818097 0.309138 H\n0.888748 0.318097 0.690862 H\n0.168510 0.801134 0.462131 H\n0.831490 0.301134 0.537869 H\n0.305925 0.800658 0.368696 H\n0.694075 0.300658 0.631304 H\n0.436553 0.987066 0.945985 H\n0.563447 0.487066 0.054015 H\n0.611784 0.936167 0.015310 H\n0.388216 0.436167 0.984690 H\n0.551017 0.054454 0.060796 H\n0.448983 0.554454 0.939204 H\n0.348144 0.787415 0.085006 C\n0.651856 0.287415 0.914994 C\n0.985601 0.100074 0.117879 C\n0.014399 0.600074 0.882121 C\n0.369553 0.994588 0.544074 C\n0.630447 0.494588 0.455926 C\n0.033129 0.019317 0.446802 C\n0.966871 0.519317 0.553198 C\n0.266778 0.241502 0.403903 C\n0.733222 0.741502 0.596097 C\n0.568607 0.159451 0.356863 C\n0.431393 0.659451 0.643137 C\n0.334453 0.228773 0.155639 C\n0.665547 0.728773 0.844361 C\n0.560313 0.893630 0.279195 C\n0.439687 0.393630 0.720805 C\n0.200567 0.836063 0.383284 C\n0.799433 0.336063 0.616716 C\n0.512310 0.979403 0.030640 C\n0.487690 0.479403 0.969360 C\n0.262603 0.990466 0.175047 N\n0.737397 0.490466 0.824953 N\n0.273002 0.040400 0.288376 N\n0.726998 0.540400 0.711624 N\n0.146432 0.862648 0.786193 Cl\n0.853568 0.362648 0.213807 Cl\n0.205988 0.130909 0.816541 Cl\n0.794012 0.630909 0.183459 Cl\n0.832743 0.024329 0.804304 Cl\n0.167257 0.524329 0.195696 Cl\n0.957780 0.877280 0.101221 Cl\n0.042220 0.377280 0.898779 Cl\n",
"nsites": 102,
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"elements": [
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"Si",
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Ga-H-N-P-Si",
"density": 1.2322856152015151,
"density_atomic": 0.07492634927735689,
"volume": 1361.3368458994826,
"volume_molar": 8.037413831157954,
"formula_full": "Ga2 Si6 P2 H60 C20 N4 Cl8",
"formula_reduced": "GaSi3PH30C10(NCl2)2",
"formula_anonymous": "ABC2D3E4F10G30",
"energy": -522.86133344,
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"updated_at": "2021-11-28T01:34:55.839000Z",
"spacegroup": 4
},
{
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}