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{
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{
"id": "mp-1196301",
"created_at": "2022-09-04T14:47:15.656834Z",
"structure_string": "La16 Mn8 Se16 O16\n1.0\n4.033706 0.000000 0.000000\n0.000000 16.635522 0.000000\n0.000000 0.000000 17.846066\nLa Mn Se O\n16 8 16 16\ndirect\n0.000527 0.977635 0.088739 La\n0.500527 0.022365 0.911261 La\n0.500527 0.477635 0.411261 La\n0.000527 0.522365 0.588739 La\n0.505212 0.483855 0.088781 La\n0.005212 0.516145 0.911219 La\n0.005212 0.983855 0.411219 La\n0.505212 0.016145 0.588781 La\n0.005839 0.676893 0.084164 La\n0.505839 0.323107 0.915836 La\n0.505839 0.176893 0.415836 La\n0.005839 0.823107 0.584164 La\n0.501638 0.170356 0.086414 La\n0.001638 0.829644 0.913586 La\n0.001638 0.670356 0.413586 La\n0.501638 0.329644 0.586414 La\n0.017231 0.388351 0.751012 Mn\n0.517231 0.611649 0.248988 Mn\n0.517231 0.888351 0.748988 Mn\n0.017231 0.111649 0.251012 Mn\n0.509153 0.834802 0.277420 Mn\n0.009153 0.165198 0.722580 Mn\n0.009153 0.334802 0.222580 Mn\n0.509153 0.665198 0.777420 Mn\n0.001306 0.011883 0.748979 Se\n0.501306 0.988117 0.251021 Se\n0.501306 0.511883 0.751021 Se\n0.001306 0.488117 0.248979 Se\n0.002211 0.330267 0.074670 Se\n0.502211 0.669733 0.925330 Se\n0.502211 0.830267 0.425330 Se\n0.002211 0.169733 0.574670 Se\n0.505983 0.827639 0.062744 Se\n0.005983 0.172361 0.937256 Se\n0.005983 0.327639 0.437256 Se\n0.505983 0.672361 0.562744 Se\n0.009041 0.759034 0.747987 Se\n0.509041 0.240966 0.252013 Se\n0.509041 0.259034 0.752013 Se\n0.009041 0.740966 0.247987 Se\n0.002319 0.116627 0.136664 O\n0.502319 0.883373 0.863336 O\n0.502319 0.616627 0.363336 O\n0.002319 0.383373 0.636664 O\n0.506601 0.621645 0.133728 O\n0.006601 0.378355 0.866272 O\n0.006601 0.121645 0.366272 O\n0.506601 0.878355 0.633728 O\n0.000878 0.537481 0.454308 O\n0.500878 0.462519 0.545692 O\n0.500878 0.037481 0.045692 O\n0.000878 0.962519 0.954308 O\n0.505459 0.042162 0.456803 O\n0.005459 0.957838 0.543197 O\n0.005459 0.542162 0.043197 O\n0.505459 0.457838 0.956803 O\n",
"nsites": 56,
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"elements": [
"La",
"Mn",
"Se",
"O"
],
"chemical_system": "La-Mn-O-Se",
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"density_atomic": 0.0467632684687055,
"volume": 1197.5210851114016,
"volume_molar": 12.877929531444288,
"formula_full": "La16 Mn8 Se16 O16",
"formula_reduced": "La2Mn(SeO)2",
"formula_anonymous": "AB2C2D2",
"energy": -440.50861891,
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"updated_at": "2021-11-28T01:38:00.813000Z",
"spacegroup": 33
},
{
"id": "mp-24263",
"created_at": "2022-09-04T14:47:15.662304Z",
"structure_string": "K4 P4 H8 O16\n1.0\n7.350921 0.000000 0.000000\n0.082217 7.481751 0.000000\n0.385736 0.274895 7.490020\nK P H O\n4 4 8 16\ndirect\n0.060227 0.820781 0.692579 K\n0.939773 0.179219 0.307421 K\n0.644306 0.246694 0.799212 K\n0.355694 0.753306 0.200788 K\n0.566033 0.753036 0.698365 P\n0.433967 0.246964 0.301635 P\n0.111527 0.276503 0.792437 P\n0.888473 0.723497 0.207563 P\n0.274219 0.136561 0.002996 H\n0.343025 0.560344 0.785081 H\n0.719947 0.590048 0.486802 H\n0.280053 0.409952 0.513198 H\n0.656975 0.439656 0.214919 H\n0.500000 0.000000 0.500000 H\n0.725781 0.863439 0.997004 H\n0.000000 0.500000 0.000000 H\n0.005157 0.653224 0.044783 O\n0.994843 0.346776 0.955217 O\n0.319976 0.120841 0.201700 O\n0.000731 0.814176 0.340343 O\n0.999269 0.185824 0.659657 O\n0.750693 0.871806 0.129494 O\n0.249307 0.128194 0.870506 O\n0.680024 0.879159 0.798300 O\n0.421165 0.661993 0.836017 O\n0.771142 0.568678 0.297215 O\n0.228858 0.431322 0.702785 O\n0.684023 0.591185 0.624442 O\n0.578835 0.338007 0.163983 O\n0.534704 0.154152 0.456768 O\n0.465296 0.845848 0.543232 O\n0.315977 0.408815 0.375558 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"P",
"H",
"O"
],
"chemical_system": "H-K-O-P",
"density": 2.1942852964395665,
"density_atomic": 0.07768228561605155,
"volume": 411.9343264198166,
"volume_molar": 7.752270304924758,
"formula_full": "K4 P4 H8 O16",
"formula_reduced": "KP(HO2)2",
"formula_anonymous": "ABC2D4",
"energy": -202.44472693,
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"updated_at": "2021-11-28T01:38:00.146000Z",
"spacegroup": 2
},
{
"id": "mp-1096465",
"created_at": "2022-09-04T14:47:15.663126Z",
"structure_string": "Sr2 Cd1 Ag1\n1.0\n-6.700585 6.815479 9.457945\n6.700585 -6.815479 9.457945\n6.700585 6.815479 -9.457945\nSr Cd Ag\n2 1 1\ndirect\n0.766492 0.000000 0.766492 Sr\n0.233508 0.000000 0.233508 Sr\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ag-Cd-Sr",
"density": 0.38014631753407924,
"density_atomic": 0.00231522983903387,
"volume": 1727.690241617296,
"volume_molar": 260.10984561744414,
"formula_full": "Sr2 Cd1 Ag1",
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"formula_anonymous": "ABC2",
"energy": -3.27183168,
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"updated_at": "2021-11-28T01:38:03.253000Z",
"spacegroup": 71
},
{
"id": "mp-1200198",
"created_at": "2022-09-04T14:47:15.671602Z",
"structure_string": "Cd8 Cu8 P8 S4 O68\n1.0\n10.571198 0.000000 0.000000\n0.000000 20.939412 0.000000\n0.000000 0.000000 6.042704\nCd Cu P S O\n8 8 8 4 68\ndirect\n0.401949 0.611290 0.979563 Cd\n0.901949 0.888710 0.520437 Cd\n0.598051 0.111290 0.020437 Cd\n0.098051 0.388710 0.479563 Cd\n0.598051 0.388710 0.020437 Cd\n0.098051 0.111290 0.479563 Cd\n0.401949 0.888710 0.979563 Cd\n0.901949 0.611290 0.520437 Cd\n0.612727 0.569598 0.375194 Cu\n0.112727 0.930402 0.124806 Cu\n0.387273 0.069598 0.624806 Cu\n0.887273 0.430402 0.875194 Cu\n0.387273 0.430402 0.624806 Cu\n0.887273 0.069598 0.875194 Cu\n0.612727 0.930402 0.375194 Cu\n0.112727 0.569598 0.124806 Cu\n0.682801 0.543715 0.862424 P\n0.182801 0.956285 0.637576 P\n0.317199 0.043715 0.137576 P\n0.817199 0.456285 0.362424 P\n0.317199 0.456285 0.137576 P\n0.817199 0.043715 0.362424 P\n0.682801 0.956285 0.862424 P\n0.182801 0.543715 0.637576 P\n0.451048 0.750000 0.740028 S\n0.951048 0.750000 0.759972 S\n0.548952 0.250000 0.259972 S\n0.048952 0.250000 0.240028 S\n0.480889 0.750000 0.497869 O\n0.980889 0.750000 0.002131 O\n0.519111 0.250000 0.502131 O\n0.019111 0.250000 0.997869 O\n0.310390 0.750000 0.752785 O\n0.810390 0.750000 0.747215 O\n0.689610 0.250000 0.247215 O\n0.189610 0.250000 0.252785 O\n0.507285 0.692961 0.847763 O\n0.007285 0.807039 0.652237 O\n0.492715 0.192961 0.152237 O\n0.992715 0.307039 0.347763 O\n0.492715 0.307039 0.152237 O\n0.992715 0.192961 0.347763 O\n0.507285 0.807039 0.847763 O\n0.007285 0.692961 0.652237 O\n0.794812 0.587857 0.838884 O\n0.294812 0.912143 0.661116 O\n0.205188 0.087857 0.161116 O\n0.705188 0.412143 0.338884 O\n0.205188 0.412143 0.161116 O\n0.705188 0.087857 0.338884 O\n0.794812 0.912143 0.838884 O\n0.294812 0.587857 0.661116 O\n0.580834 0.547776 0.675075 O\n0.080834 0.952224 0.824925 O\n0.419166 0.047776 0.324925 O\n0.919166 0.452224 0.175075 O\n0.419166 0.452224 0.324925 O\n0.919166 0.047776 0.175075 O\n0.580834 0.952224 0.675075 O\n0.080834 0.547776 0.824925 O\n0.725954 0.471654 0.887704 O\n0.225954 0.028346 0.612296 O\n0.274046 0.971654 0.112296 O\n0.774046 0.528346 0.387704 O\n0.274046 0.528346 0.112296 O\n0.774046 0.971654 0.387704 O\n0.725954 0.028346 0.887704 O\n0.225954 0.471654 0.612296 O\n0.593114 0.557846 0.064859 O\n0.093114 0.942154 0.435141 O\n0.406886 0.057846 0.935141 O\n0.906886 0.442154 0.564859 O\n0.406886 0.442154 0.935141 O\n0.906886 0.057846 0.564859 O\n0.593114 0.942154 0.064859 O\n0.093114 0.557846 0.435141 O\n0.472872 0.618480 0.359385 O\n0.972872 0.881520 0.140615 O\n0.527128 0.118480 0.640615 O\n0.027128 0.381520 0.859385 O\n0.527128 0.381520 0.640615 O\n0.027128 0.118480 0.859385 O\n0.472872 0.881520 0.359385 O\n0.972872 0.618480 0.140615 O\n0.712748 0.660296 0.390270 O\n0.212748 0.839704 0.109730 O\n0.287252 0.160296 0.609730 O\n0.787252 0.339704 0.890270 O\n0.287252 0.339704 0.609730 O\n0.787252 0.160296 0.890270 O\n0.712748 0.839704 0.390270 O\n0.212748 0.660296 0.109730 O\n0.203530 0.750000 0.294090 O\n0.703530 0.750000 0.205910 O\n0.796470 0.250000 0.705910 O\n0.296470 0.250000 0.794090 O\n",
"nsites": 96,
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"elements": [
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],
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"density": 3.5650276854807124,
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"volume": 1337.5807513720501,
"volume_molar": 8.390728711071928,
"formula_full": "Cd8 Cu8 P8 S4 O68",
"formula_reduced": "Cd2Cu2P2SO17",
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"energy": -551.78048368,
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"updated_at": "2021-11-28T01:38:05.239000Z",
"spacegroup": 62
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{
"id": "mp-1027309",
"created_at": "2022-09-04T14:47:15.781196Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n1.671346 -2.894857 0.000000\n1.671346 2.894857 0.000000\n0.000000 0.000000 38.087231\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333333 0.666667 0.331570 Te\n0.333333 0.666667 0.231942 Te\n0.333333 0.666667 0.093923 Mo\n0.666667 0.333333 0.281767 Mo\n0.333333 0.666667 0.469700 W\n0.666667 0.333333 0.657532 W\n0.333333 0.666667 0.701488 Se\n0.666667 0.333333 0.425747 Se\n0.666667 0.333333 0.513649 Se\n0.333333 0.666667 0.613585 Se\n0.666667 0.333333 0.054045 S\n0.666667 0.333333 0.133802 S\n",
"nsites": 12,
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],
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"volume": 368.5554835639632,
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"formula_full": "Te2 Mo2 W2 Se4 S2",
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"spacegroup": 156
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{
"id": "mp-1106228",
"created_at": "2022-09-04T14:47:15.632514Z",
"structure_string": "Tb7 Ni1 I12\n1.0\n5.745248 -7.823641 0.000000\n5.745248 7.823641 0.000000\n-4.908664 0.000000 8.373904\nTb Ni I\n7 1 12\ndirect\n0.900307 0.968775 0.701045 Tb\n0.701045 0.900307 0.968775 Tb\n0.968775 0.701045 0.900307 Tb\n0.099693 0.031225 0.298955 Tb\n0.298955 0.099693 0.031225 Tb\n0.031225 0.298955 0.099693 Tb\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Ni\n0.924640 0.319673 0.771615 I\n0.771615 0.924640 0.319673 I\n0.319673 0.771615 0.924640 I\n0.075360 0.680327 0.228385 I\n0.228385 0.075360 0.680327 I\n0.680327 0.228385 0.075360 I\n0.528022 0.844598 0.608176 I\n0.608176 0.528022 0.844598 I\n0.844598 0.608176 0.528022 I\n0.471978 0.155402 0.391824 I\n0.391824 0.471978 0.155402 I\n0.155402 0.391824 0.471978 I\n",
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"formula_full": "Tb7 Ni1 I12",
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"spacegroup": 148
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{
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