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{
"id": "mp-1519988",
"created_at": "2022-09-04T14:46:37.242611Z",
"structure_string": "K1 Eu1 Fe4 O12\n1.0\n0.000000 3.808273 3.845921\n0.000000 -3.808273 3.845921\n7.625573 0.000000 0.000000\nK Eu Fe O\n1 1 4 12\ndirect\n0.988639 0.988639 0.500000 K\n0.510245 0.510245 -0.000000 Eu\n0.499355 0.001286 0.741232 Fe\n0.499355 0.001286 0.258768 Fe\n0.001286 0.499355 0.258768 Fe\n0.001286 0.499355 0.741232 Fe\n0.771272 0.229086 0.772981 O\n0.229086 0.771272 0.772981 O\n0.229086 0.771272 0.227019 O\n0.771272 0.229086 0.227019 O\n0.699065 0.699065 0.725778 O\n0.282386 0.282386 0.786873 O\n0.282386 0.282386 0.213127 O\n0.699065 0.699065 0.274222 O\n0.538063 0.970001 -0.000000 O\n0.478228 0.047223 0.500000 O\n0.970001 0.538063 -0.000000 O\n0.047223 0.478228 0.500000 O\n",
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"volume": 223.3731205220049,
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"formula_full": "K1 Eu1 Fe4 O12",
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{
"id": "mp-1174963",
"created_at": "2022-09-04T14:46:36.006759Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.035430 0.000000 0.000000\n1.766043 5.605592 0.000000\n1.562598 1.189164 7.602017\nLi Mn Co O\n7 2 3 12\ndirect\n0.501045 0.336808 0.172044 Li\n0.010228 0.830538 0.658209 Li\n0.991618 0.170300 0.341801 Li\n0.505534 0.660715 0.822674 Li\n0.499950 0.003034 0.499505 Li\n0.995604 0.497545 0.002329 Li\n0.507383 0.500617 0.497921 Li\n0.993514 0.003533 0.000728 Mn\n0.498870 0.829038 0.171578 Mn\n0.993513 0.338213 0.665414 Co\n0.017151 0.640501 0.347490 Co\n0.496020 0.182245 0.822078 Co\n0.750634 0.310164 0.925825 O\n0.265140 0.832373 0.393371 O\n0.243054 0.141713 0.079380 O\n0.773419 0.652786 0.584534 O\n0.757199 0.978987 0.233211 O\n0.243416 0.473112 0.750597 O\n0.244361 0.343379 0.406591 O\n0.737345 0.856575 0.934158 O\n0.763308 0.178130 0.598739 O\n0.250391 0.695838 0.082331 O\n0.221272 0.015814 0.767622 O\n0.740029 0.528041 0.241872 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.080217474158459,
"density_atomic": 0.11184700457834947,
"volume": 214.57883553052923,
"volume_molar": 5.384266465340569,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.50439184,
"energy_per_atom": -6.5626829933333335,
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"spacegroup": 1
},
{
"id": "mp-1201394",
"created_at": "2022-09-04T14:46:36.321475Z",
"structure_string": "K8 Zn4 H32 N16\n1.0\n0.000000 -7.330377 0.000000\n-7.423717 0.000000 2.114196\n0.037371 0.000000 -13.450778\nK Zn H N\n8 4 32 16\ndirect\n0.619094 0.074498 0.896562 K\n0.119094 0.925502 0.603438 K\n0.380906 0.925502 0.103438 K\n0.880906 0.074498 0.396562 K\n0.629987 0.577802 0.898949 K\n0.129987 0.422198 0.601051 K\n0.370013 0.422198 0.101051 K\n0.870013 0.577802 0.398949 K\n0.720274 0.205296 0.650629 Zn\n0.220274 0.794704 0.849371 Zn\n0.279726 0.794704 0.349371 Zn\n0.779726 0.205296 0.150629 Zn\n0.727498 0.864023 0.608984 H\n0.227498 0.135977 0.891016 H\n0.272502 0.135977 0.391016 H\n0.772502 0.864023 0.108984 H\n0.618021 0.915992 0.518086 H\n0.118021 0.084008 0.981914 H\n0.381979 0.084008 0.481914 H\n0.881979 0.915992 0.018086 H\n0.621773 0.360695 0.515511 H\n0.121773 0.639305 0.984489 H\n0.378227 0.639305 0.484489 H\n0.878227 0.360695 0.015511 H\n0.737289 0.500274 0.603363 H\n0.237289 0.499726 0.896637 H\n0.262711 0.499726 0.396637 H\n0.762711 0.500274 0.103363 H\n0.966084 0.165432 0.784335 H\n0.466084 0.834568 0.715665 H\n0.033916 0.834568 0.215665 H\n0.533916 0.165432 0.284335 H\n0.967655 0.372219 0.784993 H\n0.467655 0.627781 0.715007 H\n0.032345 0.627781 0.215007 H\n0.532345 0.372219 0.284993 H\n0.414857 0.354700 0.734583 H\n0.914857 0.645300 0.765417 H\n0.585143 0.645300 0.265417 H\n0.085143 0.354700 0.234583 H\n0.410122 0.148728 0.734292 H\n0.910122 0.851272 0.765708 H\n0.589878 0.851272 0.265708 H\n0.089878 0.148728 0.234292 H\n0.738927 0.941564 0.558166 N\n0.238927 0.058436 0.941834 N\n0.261073 0.058436 0.441834 N\n0.761073 0.941564 0.058166 N\n0.744752 0.372555 0.553625 N\n0.244752 0.627445 0.946375 N\n0.255248 0.627445 0.446375 N\n0.755248 0.372555 0.053625 N\n0.959107 0.245023 0.734537 N\n0.459107 0.754977 0.765463 N\n0.040893 0.754977 0.265463 N\n0.540893 0.245023 0.234537 N\n0.497916 0.256672 0.748495 N\n0.997916 0.743328 0.751505 N\n0.502084 0.743328 0.251505 N\n0.002084 0.256672 0.248495 N\n",
"nsites": 60,
"nelements": 4,
"elements": [
"K",
"Zn",
"H",
"N"
],
"chemical_system": "H-K-N-Zn",
"density": 1.8861911379340632,
"density_atomic": 0.08203513485119664,
"volume": 731.3939339385969,
"volume_molar": 7.340928701980619,
"formula_full": "K8 Zn4 H32 N16",
"formula_reduced": "K2Zn(H2N)4",
"formula_anonymous": "AB2C4D8",
"energy": -282.36937251,
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"updated_at": "2021-11-28T01:37:41.901000Z",
"spacegroup": 14
},
{
"id": "mp-17693",
"created_at": "2022-09-04T14:46:38.247683Z",
"structure_string": "Sr4 Cd4 P8 O28\n1.0\n8.672255 0.000000 0.000000\n0.000000 5.508386 0.000000\n0.000000 5.469194 13.156898\nSr Cd P O\n4 4 8 28\ndirect\n0.324161 0.512948 0.770148 Sr\n0.824161 0.487052 0.729852 Sr\n0.675839 0.487052 0.229852 Sr\n0.175839 0.512948 0.270148 Sr\n0.355364 0.219645 0.093630 Cd\n0.855364 0.780355 0.406370 Cd\n0.644636 0.780355 0.906370 Cd\n0.144636 0.219645 0.593630 Cd\n0.216376 0.823913 0.473263 P\n0.716376 0.176087 0.026737 P\n0.783624 0.176087 0.526737 P\n0.283624 0.823913 0.973263 P\n0.468836 0.933095 0.324893 P\n0.968836 0.066905 0.175107 P\n0.531164 0.066905 0.675107 P\n0.031164 0.933095 0.824893 P\n0.116420 0.719728 0.406576 O\n0.616420 0.280272 0.093424 O\n0.883580 0.280272 0.593424 O\n0.383580 0.719728 0.906576 O\n0.174467 0.109219 0.456468 O\n0.674467 0.890781 0.043532 O\n0.825533 0.890781 0.543532 O\n0.325533 0.109219 0.956468 O\n0.213339 0.631760 0.584540 O\n0.713339 0.368240 0.915460 O\n0.786661 0.368240 0.415460 O\n0.286661 0.631760 0.084540 O\n0.446564 0.726864 0.278514 O\n0.946564 0.273136 0.221486 O\n0.553436 0.273136 0.721486 O\n0.053436 0.726864 0.778514 O\n0.106666 0.817942 0.938100 O\n0.606666 0.182058 0.561900 O\n0.893334 0.182058 0.061900 O\n0.393334 0.817942 0.438100 O\n0.863021 0.989965 0.840958 O\n0.363021 0.010035 0.659042 O\n0.136979 0.010035 0.159042 O\n0.636979 0.989965 0.340958 O\n0.111727 0.195972 0.763087 O\n0.611727 0.804028 0.736913 O\n0.888273 0.804028 0.236913 O\n0.388273 0.195972 0.263087 O\n",
"nsites": 44,
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"elements": [
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"Cd",
"P",
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],
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"density": 3.9522186349786317,
"density_atomic": 0.0700072089350112,
"volume": 628.5067019433084,
"volume_molar": 8.602172335695384,
"formula_full": "Sr4 Cd4 P8 O28",
"formula_reduced": "SrCdP2O7",
"formula_anonymous": "ABC2D7",
"energy": -315.79616456,
"energy_per_atom": -7.177185558181819,
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{
"id": "mp-1522310",
"created_at": "2022-09-04T14:46:52.966019Z",
"structure_string": "K1 Nd1 Hf2 O6\n1.0\n0.000000 -4.121993 -4.121993\n4.121993 0.000000 -4.121993\n4.121993 -4.121993 0.000000\nK Nd Hf O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 10,
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],
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"density": 7.5434614173571655,
"density_atomic": 0.07139178727927907,
"volume": 140.07213408008383,
"volume_molar": 8.43534107983858,
"formula_full": "K1 Nd1 Hf2 O6",
"formula_reduced": "KNdHf2O6",
"formula_anonymous": "ABC2D6",
"energy": -90.92661298,
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"updated_at": "2021-11-28T01:37:41.234000Z",
"spacegroup": 225
},
{
"id": "mp-1113979",
"created_at": "2022-09-04T14:46:53.176040Z",
"structure_string": "Rb2 Li1 Gd1 Cl6\n1.0\n0.000000 5.263704 5.263704\n5.263704 0.000000 5.263704\n5.263704 5.263704 0.000000\nRb Li Gd Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Gd\n0.746864 0.253136 0.253136 Cl\n0.253136 0.253136 0.746864 Cl\n0.253136 0.746864 0.746864 Cl\n0.253136 0.746864 0.253136 Cl\n0.746864 0.253136 0.746864 Cl\n0.746864 0.746864 0.253136 Cl\n",
"nsites": 10,
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"Cl"
],
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"volume": 291.67846983511583,
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"formula_full": "Rb2 Li1 Gd1 Cl6",
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{
"id": "mp-560100",
"created_at": "2022-09-04T14:46:38.092809Z",
"structure_string": "Cd4 Cu8 B8 O24\n1.0\n15.246585 0.000000 0.000000\n0.000000 3.565266 0.000000\n0.000000 0.937025 9.473147\nCd Cu B O\n4 8 8 24\ndirect\n0.133120 0.787533 0.386179 Cd\n0.633120 0.212467 0.113821 Cd\n0.366880 0.787533 0.886179 Cd\n0.866880 0.212467 0.613821 Cd\n0.040980 0.312616 0.137607 Cu\n0.459020 0.312616 0.637607 Cu\n0.540980 0.687384 0.362393 Cu\n0.959020 0.687384 0.862393 Cu\n0.753521 0.680310 0.364377 Cu\n0.253521 0.319690 0.135623 Cu\n0.746479 0.680310 0.864377 Cu\n0.246479 0.319690 0.635623 Cu\n0.348962 0.788208 0.419763 B\n0.088357 0.108303 0.685308 B\n0.151038 0.788208 0.919763 B\n0.651038 0.211792 0.580237 B\n0.411643 0.108303 0.185308 B\n0.911643 0.891697 0.314692 B\n0.848962 0.211792 0.080237 B\n0.588357 0.891697 0.814692 B\n0.124475 0.282262 0.563127 O\n0.850931 0.680866 0.762645 O\n0.375525 0.282262 0.063127 O\n0.350931 0.319134 0.737355 O\n0.497241 0.040327 0.210479 O\n0.228308 0.732844 0.990009 O\n0.728308 0.267156 0.509991 O\n0.997241 0.959673 0.289521 O\n0.875525 0.717738 0.436873 O\n0.649069 0.680866 0.262645 O\n0.844538 0.999880 0.214380 O\n0.149069 0.319134 0.237355 O\n0.929219 0.345830 0.031719 O\n0.002759 0.040327 0.710479 O\n0.771692 0.267156 0.009991 O\n0.655462 0.999880 0.714380 O\n0.344538 0.000120 0.285620 O\n0.624475 0.717738 0.936873 O\n0.570781 0.345830 0.531719 O\n0.271692 0.732844 0.490009 O\n0.429219 0.654170 0.468281 O\n0.070781 0.654170 0.968281 O\n0.155462 0.000120 0.785620 O\n0.502759 0.959673 0.789521 O\n",
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"volume": 514.9425667129207,
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"formula_full": "Cd4 Cu8 B8 O24",
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{
"id": "mp-1112588",
"created_at": "2022-09-04T14:46:36.094183Z",
"structure_string": "Cs2 Mn1 Hg1 F6\n1.0\n6.390521 0.000000 0.000000\n3.195261 5.534354 0.000000\n3.195261 1.844785 5.217839\nCs Mn Hg F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Hg\n0.232119 0.767881 0.232119 F\n0.767881 0.767881 0.232119 F\n0.767881 0.232119 0.767881 F\n0.767881 0.232119 0.232119 F\n0.232119 0.767881 0.767881 F\n0.232119 0.232119 0.767881 F\n",
"nsites": 10,
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"Hg",
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"volume": 184.5414275298298,
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"formula_full": "Cs2 Mn1 Hg1 F6",
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"formula_anonymous": "ABC2D6",
"energy": -48.91631334,
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{
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{
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"structure_string": "Te4 As4 Br12 F24\n1.0\n10.407472 0.000000 0.000000\n0.000000 8.176818 0.000000\n0.000000 2.175421 12.458666\nTe As Br F\n4 4 12 24\ndirect\n0.667395 0.814371 0.690434 Te\n0.167395 0.185629 0.809566 Te\n0.832605 0.814371 0.190434 Te\n0.332605 0.185629 0.309566 Te\n0.768225 0.164066 0.921556 As\n0.231775 0.835934 0.078444 As\n0.731775 0.164066 0.421556 As\n0.268225 0.835934 0.578444 As\n0.107587 0.236153 0.249126 Br\n0.552811 0.695039 0.857280 Br\n0.947189 0.695039 0.357280 Br\n0.849570 0.572720 0.096465 Br\n0.650430 0.572720 0.596465 Br\n0.447189 0.304961 0.142720 Br\n0.150430 0.427280 0.903535 Br\n0.349570 0.427280 0.403535 Br\n0.052811 0.304961 0.642720 Br\n0.607587 0.763847 0.250874 Br\n0.392413 0.236153 0.749126 Br\n0.892413 0.763847 0.750874 Br\n0.169843 0.787193 0.957014 F\n0.113757 0.769881 0.548627 F\n0.574874 0.091358 0.391184 F\n0.234119 0.041907 0.507663 F\n0.425126 0.908642 0.608816 F\n0.765881 0.958093 0.492337 F\n0.193149 0.637553 0.148713 F\n0.330157 0.787193 0.457014 F\n0.886243 0.230119 0.451373 F\n0.693149 0.362447 0.351287 F\n0.669843 0.212807 0.542986 F\n0.208617 0.897705 0.698158 F\n0.734119 0.958093 0.992337 F\n0.791383 0.102295 0.301842 F\n0.291383 0.897705 0.198158 F\n0.306851 0.637553 0.648713 F\n0.925126 0.091358 0.891184 F\n0.708617 0.102295 0.801842 F\n0.830157 0.212807 0.042986 F\n0.386243 0.769881 0.048627 F\n0.613757 0.230119 0.951373 F\n0.074874 0.908642 0.108816 F\n0.265881 0.041907 0.007663 F\n0.806851 0.362447 0.851287 F\n",
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"formula_full": "Te4 As4 Br12 F24",
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},
{
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"structure_string": "Na4 Co2 Ni2 F14\n1.0\n-3.682732 3.687312 5.193479\n3.682732 -3.687312 5.193479\n3.682732 3.687312 -5.193479\nNa Co Ni F\n4 2 2 14\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.866507 0.599259 0.267247 F\n0.167988 0.900741 0.267247 F\n0.192487 0.829860 0.782937 F\n0.453077 0.670140 0.362627 F\n0.453077 0.090450 0.782937 F\n0.192487 0.409550 0.362627 F\n0.807513 0.590450 0.637373 F\n0.546923 0.909550 0.217063 F\n0.546923 0.329860 0.637373 F\n0.807513 0.170140 0.217063 F\n0.410043 0.250000 0.160043 F\n0.133493 0.400741 0.732753 F\n0.832012 0.099259 0.732753 F\n0.589957 0.750000 0.839957 F\n",
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"volume": 282.09693884740193,
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"formula_full": "Na4 Co2 Ni2 F14",
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{
"id": "mp-1110864",
"created_at": "2022-09-04T14:46:38.178947Z",
"structure_string": "K2 Li1 Tb1 Cl6\n1.0\n0.000000 5.204500 5.204500\n5.204500 0.000000 5.204500\n5.204500 5.204500 0.000000\nK Li Tb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tb\n0.746590 0.253410 0.253410 Cl\n0.253410 0.253410 0.746590 Cl\n0.253410 0.746590 0.746590 Cl\n0.253410 0.746590 0.253410 Cl\n0.746590 0.253410 0.746590 Cl\n0.746590 0.746590 0.253410 Cl\n",
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"formula_full": "K2 Li1 Tb1 Cl6",
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]
}