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{
"id": "mp-1034910",
"created_at": "2022-09-04T14:39:06.684269Z",
"structure_string": "La1 Mg14 B1 O16\n1.0\n8.751829 0.000000 -0.000000\n0.000000 8.793049 0.000000\n0.000000 0.000000 4.382590\nLa Mg B O\n1 14 1 16\ndirect\n-0.000000 -0.000000 0.000000 La\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.274009 0.500000 Mg\n-0.000000 0.725991 0.500000 Mg\n0.500000 0.255184 0.500000 Mg\n0.500000 0.744816 0.500000 Mg\n0.267411 -0.000000 0.500000 Mg\n0.248048 0.500000 0.500000 Mg\n0.732589 -0.000000 0.500000 Mg\n0.751952 0.500000 0.500000 Mg\n0.256141 0.264919 0.000000 Mg\n0.256141 0.735081 -0.000000 Mg\n0.743859 0.264919 0.000000 Mg\n0.743859 0.735081 -0.000000 Mg\n-0.000000 0.500000 0.000000 B\n0.270384 -0.000000 0.000000 O\n0.271146 0.500000 0.000000 O\n0.729616 -0.000000 -0.000000 O\n0.728854 0.500000 -0.000000 O\n0.248562 0.249294 0.500000 O\n0.248562 0.750706 0.500000 O\n0.751438 0.249294 0.500000 O\n0.751438 0.750706 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.259763 0.000000 O\n-0.000000 0.740237 -0.000000 O\n0.500000 0.249959 0.000000 O\n0.500000 0.750041 -0.000000 O\n",
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"elements": [
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"density_atomic": 0.09488134186061038,
"volume": 337.2633583430029,
"volume_molar": 6.347023178537137,
"formula_full": "La1 Mg14 B1 O16",
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"spacegroup": 47
},
{
"id": "mp-655048",
"created_at": "2022-09-04T14:39:43.005814Z",
"structure_string": "Li4 Al4 Si4 H8 O20\n1.0\n5.332880 0.000000 0.000000\n0.000000 8.181938 0.000000\n0.000000 0.000000 11.658925\nLi Al Si H O\n4 4 4 8 20\ndirect\n0.336202 0.977111 0.408737 Li\n0.836202 0.477111 0.091263 Li\n0.836202 0.022889 0.591263 Li\n0.336202 0.522889 0.908737 Li\n0.620138 0.656908 0.712694 Al\n0.120138 0.156908 0.787306 Al\n0.620138 0.843092 0.212694 Al\n0.120138 0.343092 0.287306 Al\n0.098903 0.435241 0.707028 Si\n0.598903 0.935241 0.792972 Si\n0.598903 0.564759 0.292972 Si\n0.098903 0.064759 0.207028 Si\n0.784022 0.136554 0.406170 H\n0.284022 0.636554 0.093830 H\n0.284022 0.863446 0.593830 H\n0.564269 0.236791 0.466307 H\n0.064269 0.763209 0.533693 H\n0.064269 0.736791 0.033693 H\n0.784022 0.363446 0.906170 H\n0.564269 0.263209 0.966307 H\n0.375502 0.449761 0.341671 O\n0.875502 0.949761 0.158329 O\n0.632676 0.374183 0.958754 O\n0.054023 0.138225 0.342485 O\n0.853266 0.040431 0.779125 O\n0.853266 0.459569 0.279125 O\n0.640298 0.745570 0.352515 O\n0.640298 0.754430 0.852515 O\n0.353266 0.540431 0.720875 O\n0.353266 0.959569 0.220875 O\n0.132676 0.625817 0.041246 O\n0.632676 0.125817 0.458754 O\n0.132676 0.874183 0.541246 O\n0.140298 0.245570 0.147485 O\n0.875502 0.550239 0.658329 O\n0.054023 0.361775 0.842485 O\n0.554023 0.861775 0.657515 O\n0.140298 0.254430 0.647485 O\n0.375502 0.050239 0.841671 O\n0.554023 0.638225 0.157515 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-Li-O-Si",
"density": 1.8804342868515491,
"density_atomic": 0.07862913304084189,
"volume": 508.71729666945487,
"volume_molar": 7.658917918975341,
"formula_full": "Li4 Al4 Si4 H8 O20",
"formula_reduced": "LiAlSiH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -270.54902092000003,
"energy_per_atom": -6.763725523000001,
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"updated_at": "2021-11-28T01:34:43.252000Z",
"spacegroup": 33
},
{
"id": "mp-1212594",
"created_at": "2022-09-04T14:39:08.081747Z",
"structure_string": "In12 Te12 Br4\n1.0\n4.423242 0.000000 0.000000\n0.000000 11.911994 0.000000\n0.000000 0.000000 21.049380\nIn Te Br\n12 12 4\ndirect\n0.250000 0.673235 0.990174 In\n0.750000 0.326765 0.009826 In\n0.750000 0.826765 0.490174 In\n0.250000 0.173235 0.509826 In\n0.250000 0.546387 0.103650 In\n0.750000 0.453613 0.896350 In\n0.750000 0.953613 0.603650 In\n0.250000 0.046387 0.396350 In\n0.250000 0.660816 0.633816 In\n0.750000 0.339184 0.366184 In\n0.750000 0.839184 0.133816 In\n0.250000 0.160816 0.866184 In\n0.250000 0.728800 0.194605 Te\n0.750000 0.271200 0.805395 Te\n0.750000 0.771200 0.694605 Te\n0.250000 0.228800 0.305395 Te\n0.250000 0.669497 0.498715 Te\n0.750000 0.330503 0.501285 Te\n0.750000 0.830503 0.998715 Te\n0.250000 0.169497 0.001285 Te\n0.250000 0.596796 0.861356 Te\n0.750000 0.403204 0.138644 Te\n0.750000 0.903204 0.361356 Te\n0.250000 0.096796 0.638644 Te\n0.250000 0.955057 0.831972 Br\n0.750000 0.044943 0.168028 Br\n0.750000 0.544943 0.331972 Br\n0.250000 0.455057 0.668028 Br\n",
"nsites": 28,
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"elements": [
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"Te",
"Br"
],
"chemical_system": "Br-In-Te",
"density": 4.833961300564272,
"density_atomic": 0.02524605687277528,
"volume": 1109.0840894917933,
"volume_molar": 23.85378750570006,
"formula_full": "In12 Te12 Br4",
"formula_reduced": "In3Te3Br",
"formula_anonymous": "AB3C3",
"energy": -96.85495971,
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"energy_uncorrected": -89.65495971,
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"total_magnetization": 5.52e-05,
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"updated_at": "2021-11-28T01:34:26.306000Z",
"spacegroup": 62
},
{
"id": "mp-541899",
"created_at": "2022-09-04T14:39:43.062014Z",
"structure_string": "Cs2 Cd2 Br6\n1.0\n3.938605 -6.821864 0.000000\n3.938605 6.821864 0.000000\n0.000000 0.000000 6.919144\nCs Cd Br\n2 2 6\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.163551 0.836449 0.250000 Br\n0.327103 0.163551 0.750000 Br\n0.836449 0.672897 0.750000 Br\n0.163551 0.327103 0.250000 Br\n0.672897 0.836449 0.250000 Br\n0.836449 0.163551 0.750000 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Cd",
"Br"
],
"chemical_system": "Br-Cd-Cs",
"density": 4.332299359359421,
"density_atomic": 0.0268950372533149,
"volume": 371.81580771997136,
"volume_molar": 22.391271308827623,
"formula_full": "Cs2 Cd2 Br6",
"formula_reduced": "CsCdBr3",
"formula_anonymous": "ABC3",
"energy": -29.41243768,
"energy_per_atom": -2.941243768,
"energy_above_hull": null,
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"band_gap": 2.901,
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"total_magnetization": 5.3e-05,
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"updated_at": "2021-11-28T01:34:36.259000Z",
"spacegroup": 194
},
{
"id": "mp-568757",
"created_at": "2022-09-04T14:39:43.057914Z",
"structure_string": "Hg24 Mo4 As16 Cl28\n1.0\n12.457954 0.000000 0.000000\n0.000000 12.457954 0.000000\n0.000000 0.000000 12.457954\nHg Mo As Cl\n24 4 16 28\ndirect\n0.454387 0.187355 0.300953 Hg\n0.199047 0.954387 0.187355 Hg\n0.812645 0.800953 0.045613 Hg\n0.800953 0.454387 0.312645 Hg\n0.312645 0.699047 0.954387 Hg\n0.954387 0.187355 0.199047 Hg\n0.187355 0.300953 0.454387 Hg\n0.545613 0.812645 0.699047 Hg\n0.545613 0.687355 0.199047 Hg\n0.687355 0.300953 0.045613 Hg\n0.312645 0.800953 0.454387 Hg\n0.045613 0.812645 0.800953 Hg\n0.199047 0.545613 0.687355 Hg\n0.954387 0.312645 0.699047 Hg\n0.187355 0.199047 0.954387 Hg\n0.300953 0.045613 0.687355 Hg\n0.300953 0.454387 0.187355 Hg\n0.699047 0.954387 0.312645 Hg\n0.454387 0.312645 0.800953 Hg\n0.687355 0.199047 0.545613 Hg\n0.812645 0.699047 0.545613 Hg\n0.045613 0.687355 0.300953 Hg\n0.699047 0.545613 0.812645 Hg\n0.800953 0.045613 0.812645 Hg\n0.500000 0.500000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.500000 0.000000 0.000000 Mo\n0.000000 0.000000 0.500000 Mo\n0.348417 0.651583 0.151583 As\n0.151583 0.151583 0.151583 As\n0.348417 0.848417 0.651583 As\n0.766887 0.266887 0.233113 As\n0.651583 0.348417 0.848417 As\n0.233113 0.766887 0.266887 As\n0.233113 0.733113 0.766887 As\n0.848417 0.848417 0.848417 As\n0.651583 0.151583 0.348417 As\n0.766887 0.233113 0.733113 As\n0.266887 0.233113 0.766887 As\n0.848417 0.651583 0.348417 As\n0.266887 0.266887 0.266887 As\n0.733113 0.733113 0.733113 As\n0.733113 0.766887 0.233113 As\n0.151583 0.348417 0.651583 As\n0.544194 0.687395 0.461861 Cl\n0.538139 0.044194 0.812605 Cl\n0.038139 0.044194 0.687395 Cl\n0.955806 0.312605 0.961861 Cl\n0.312605 0.538139 0.455806 Cl\n0.312605 0.961861 0.955806 Cl\n0.461861 0.544194 0.687395 Cl\n0.000000 0.000000 0.000000 Cl\n0.038139 0.455806 0.187395 Cl\n0.187395 0.038139 0.455806 Cl\n0.955806 0.187395 0.461861 Cl\n0.812605 0.538139 0.044194 Cl\n0.687395 0.038139 0.044194 Cl\n0.455806 0.187395 0.038139 Cl\n0.812605 0.961861 0.544194 Cl\n0.687395 0.461861 0.544194 Cl\n0.500000 0.000000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n0.044194 0.687395 0.038139 Cl\n0.044194 0.812605 0.538139 Cl\n0.461861 0.955806 0.187395 Cl\n0.961861 0.544194 0.812605 Cl\n0.544194 0.812605 0.961861 Cl\n0.455806 0.312605 0.538139 Cl\n0.538139 0.455806 0.312605 Cl\n0.187395 0.461861 0.955806 Cl\n0.961861 0.955806 0.312605 Cl\n",
"nsites": 72,
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"elements": [
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"Mo",
"As",
"Cl"
],
"chemical_system": "As-Cl-Hg-Mo",
"density": 6.346220282332728,
"density_atomic": 0.03723851275099362,
"volume": 1933.482158147652,
"volume_molar": 16.171807935157975,
"formula_full": "Hg24 Mo4 As16 Cl28",
"formula_reduced": "Hg6MoAs4Cl7",
"formula_anonymous": "AB4C6D7",
"energy": -226.67588476,
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"updated_at": "2021-11-28T01:34:33.275000Z",
"spacegroup": 205
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{
"id": "mp-1177954",
"created_at": "2022-09-04T14:39:43.070900Z",
"structure_string": "Li8 Fe4 F16\n1.0\n8.628198 0.000000 0.000000\n0.000000 8.628198 0.000000\n0.000000 0.000000 6.515448\nLi Fe F\n8 4 16\ndirect\n0.773202 0.251505 0.500000 Li\n0.251505 0.226798 0.000000 Li\n0.751505 0.273202 0.000000 Li\n0.273202 0.248495 0.500000 Li\n0.726798 0.751505 0.500000 Li\n0.248495 0.726798 0.000000 Li\n0.748495 0.773202 0.000000 Li\n0.226798 0.748495 0.500000 Li\n0.500000 0.000000 0.250000 Fe\n0.500000 0.000000 0.750000 Fe\n0.000000 0.500000 0.750000 Fe\n0.000000 0.500000 0.250000 Fe\n0.614092 0.112495 0.000000 F\n0.612495 0.114092 0.500000 F\n0.331955 0.168045 0.250000 F\n0.331955 0.168045 0.750000 F\n0.831955 0.331955 0.250000 F\n0.831955 0.331955 0.750000 F\n0.112495 0.385908 0.500000 F\n0.114092 0.387505 0.000000 F\n0.885908 0.612495 0.000000 F\n0.887505 0.614092 0.500000 F\n0.168045 0.668045 0.250000 F\n0.168045 0.668045 0.750000 F\n0.668045 0.831955 0.250000 F\n0.668045 0.831955 0.750000 F\n0.387505 0.885908 0.500000 F\n0.385908 0.887505 0.000000 F\n",
"nsites": 28,
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"elements": [
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"density": 1.9954717747079904,
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"volume": 485.0477434564598,
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"formula_full": "Li8 Fe4 F16",
"formula_reduced": "Li2FeF4",
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"updated_at": "2021-11-28T01:34:33.556000Z",
"spacegroup": 135
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{
"id": "mp-34148",
"created_at": "2022-09-04T14:39:43.148873Z",
"structure_string": "Li4 Mn2 Cl8\n1.0\n-3.756610 3.765220 5.217052\n3.756610 -3.765220 5.217052\n3.756610 3.765220 -5.217052\nLi Mn Cl\n4 2 8\ndirect\n0.119207 0.369207 0.750000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.880793 0.630793 0.250000 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.254814 0.770093 0.015279 Cl\n0.254814 0.239535 0.484721 Cl\n0.251806 0.239507 0.012299 Cl\n0.727209 0.239507 0.487701 Cl\n0.272791 0.760493 0.512299 Cl\n0.748194 0.760493 0.987701 Cl\n0.745186 0.760465 0.515279 Cl\n0.745186 0.229907 0.984721 Cl\n",
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"elements": [
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"volume": 295.1695981067712,
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"formula_full": "Li4 Mn2 Cl8",
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"updated_at": "2021-11-28T01:34:36.490000Z",
"spacegroup": 74
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{
"id": "mp-546684",
"created_at": "2022-09-04T14:39:43.255000Z",
"structure_string": "Pd2 Se2 O6\n1.0\n3.562845 3.617920 0.000000\n-3.562845 3.617920 0.000000\n0.000000 3.543579 6.345808\nPd Se O\n2 2 6\ndirect\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.666528 0.666528 0.155602 Se\n0.333472 0.333472 0.844398 Se\n0.434611 0.043959 0.779965 O\n0.043959 0.434611 0.779965 O\n0.610755 0.610755 0.634715 O\n0.565389 0.956041 0.220035 O\n0.389245 0.389245 0.365285 O\n0.956041 0.565389 0.220035 O\n",
"nsites": 10,
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"density": 4.737689201829121,
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"volume": 163.59604941715872,
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"formula_full": "Pd2 Se2 O6",
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"formula_anonymous": "ABC3",
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{
"id": "mp-1206353",
"created_at": "2022-09-04T14:39:09.367208Z",
"structure_string": "Zn2 Ga1 Ag1 Se4\n1.0\n-2.942301 2.942301 5.709244\n2.942301 -2.942301 5.709244\n2.942301 2.942301 -5.709244\nZn Ga Ag Se\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ag\n0.893003 0.364854 0.000000 Se\n0.364854 0.893003 0.000000 Se\n0.635146 0.635146 0.528149 Se\n0.106997 0.106997 0.471851 Se\n",
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"volume": 197.70278821111884,
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"formula_full": "Zn2 Ga1 Ag1 Se4",
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},
{
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{
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N\n0.201783 0.678036 0.331116 N\n0.587447 0.625095 0.262458 N\n0.412553 0.374905 0.762458 N\n0.912553 0.125095 0.762458 N\n0.087447 0.874905 0.262458 N\n0.737731 0.605900 0.426394 N\n0.262269 0.394100 0.926394 N\n0.762269 0.105900 0.926394 N\n0.237731 0.894100 0.426394 N\n0.926048 0.427910 0.590592 N\n0.073952 0.572090 0.090592 N\n0.573952 0.927910 0.090592 N\n0.426048 0.072090 0.590592 N\n0.630365 0.364123 0.593518 N\n0.369635 0.635877 0.093518 N\n0.869635 0.864123 0.093518 N\n0.130365 0.135877 0.593518 N\n0.644961 0.343732 0.081897 N\n0.355039 0.656268 0.581897 N\n0.855039 0.843732 0.581897 N\n0.144961 0.156268 0.081897 N\n0.804109 0.576228 0.085891 N\n0.195891 0.423772 0.585891 N\n0.695891 0.076228 0.585891 N\n0.304109 0.923772 0.085891 N\n0.552563 0.596655 0.649823 O\n0.447437 0.403345 0.149823 O\n0.947437 0.096655 0.149823 O\n0.052563 0.903345 0.649823 O\n0.554191 0.596704 0.521091 O\n0.445809 0.403296 0.021091 O\n0.945809 0.096704 0.021091 O\n0.054191 0.903296 0.521091 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{
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"structure_string": "Cd1 Pb1 F6\n1.0\n5.336043 -2.835233 0.000000\n5.336043 2.835233 0.000000\n3.829582 0.000000 4.673992\nCd Pb F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Pb\n0.360280 0.121658 0.757064 F\n0.757064 0.360280 0.121658 F\n0.121658 0.757064 0.360280 F\n0.878342 0.242936 0.639720 F\n0.242936 0.639720 0.878342 F\n0.639720 0.878342 0.242936 F\n",
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]
}