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{
"id": "mp-1025740",
"created_at": "2022-09-04T14:48:10.113144Z",
"structure_string": "Mo1 W2 Se4 S2\n1.0\n1.637263 -2.835824 0.000000\n1.637263 2.835824 0.000000\n0.000000 0.000000 30.217048\nMo W Se S\n1 2 4 2\ndirect\n0.000000 0.000000 0.115646 Mo\n0.000000 0.000000 0.578321 W\n0.333333 0.666667 0.346985 W\n0.333333 0.666667 0.059728 Se\n0.333333 0.666667 0.522021 Se\n0.333333 0.666667 0.171567 Se\n0.333333 0.666667 0.634625 Se\n0.000000 0.000000 0.398094 S\n0.000000 0.000000 0.295854 S\n",
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"spacegroup": 156
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{
"id": "mp-779517",
"created_at": "2022-09-04T14:48:10.114507Z",
"structure_string": "Sr3 Hf2 O7\n1.0\n-2.065894 2.065894 10.516378\n2.065894 -2.065894 10.516378\n2.065894 2.065894 -10.516378\nSr Hf O\n3 2 7\ndirect\n0.500000 0.500000 0.000000 Sr\n0.686516 0.686516 0.000000 Sr\n0.313484 0.313484 0.000000 Sr\n0.900573 0.900573 0.000000 Hf\n0.099427 0.099427 0.000000 Hf\n0.000000 0.000000 0.000000 O\n0.097677 0.597677 0.500000 O\n0.402323 0.902323 0.500000 O\n0.801765 0.801765 0.000000 O\n0.198235 0.198235 0.000000 O\n0.597677 0.097677 0.500000 O\n0.902323 0.402323 0.500000 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.768937436561916,
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"volume": 179.53215665318822,
"volume_molar": 9.009732652598917,
"formula_full": "Sr3 Hf2 O7",
"formula_reduced": "Sr3Hf2O7",
"formula_anonymous": "A2B3C7",
"energy": -103.64791716,
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"updated_at": "2021-11-28T01:38:33.191000Z",
"spacegroup": 139
},
{
"id": "mp-1096279",
"created_at": "2022-09-04T14:48:10.116261Z",
"structure_string": "Nb1 Tc1 W2\n1.0\n-4.558866 5.352047 7.896380\n4.558866 -5.352047 7.896380\n4.558866 5.352047 -7.896380\nNb Tc W\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Tc\n0.000000 0.254068 0.254068 W\n0.000000 0.745932 0.745932 W\n",
"nsites": 4,
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"elements": [
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],
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"density": 1.2035791694234979,
"density_atomic": 0.005190332908995733,
"volume": 770.6634757603539,
"volume_molar": 116.02609824049247,
"formula_full": "Nb1 Tc1 W2",
"formula_reduced": "NbTcW2",
"formula_anonymous": "ABC2",
"energy": -27.05584626,
"energy_per_atom": -6.763961565,
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"energy_uncorrected": -27.05584626,
"band_gap": 0.0415999999999998,
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"is_magnetic": true,
"total_magnetization": 0.5908336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:35.415000Z",
"spacegroup": 71
},
{
"id": "mp-29972",
"created_at": "2022-09-04T14:48:10.117312Z",
"structure_string": "Nd8 P12 Au4\n1.0\n7.770519 0.000000 0.000000\n0.000000 4.191552 0.000000\n0.000000 4.055548 16.218788\nNd P Au\n8 12 4\ndirect\n0.104784 0.440766 0.298815 Nd\n0.731297 0.258089 0.474878 Nd\n0.768703 0.258089 0.974878 Nd\n0.268703 0.741911 0.525122 Nd\n0.895216 0.559234 0.701185 Nd\n0.395216 0.440766 0.798815 Nd\n0.604784 0.559234 0.201185 Nd\n0.231297 0.741911 0.025122 Nd\n0.616321 0.655586 0.585975 P\n0.116321 0.344414 0.914025 P\n0.383679 0.344414 0.414025 P\n0.883679 0.655586 0.085975 P\n0.536031 0.821378 0.906550 P\n0.036031 0.178622 0.593450 P\n0.463969 0.178622 0.093450 P\n0.963969 0.821378 0.406550 P\n0.704906 0.992292 0.799078 P\n0.795094 0.992292 0.299078 P\n0.295094 0.007708 0.200922 P\n0.204906 0.007708 0.700922 P\n0.482344 0.909807 0.345326 Au\n0.982344 0.090193 0.154674 Au\n0.517656 0.090193 0.654674 Au\n0.017656 0.909807 0.845326 Au\n",
"nsites": 24,
"nelements": 3,
"elements": [
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],
"chemical_system": "Au-Nd-P",
"density": 7.272319614705752,
"density_atomic": 0.04543263854352138,
"volume": 528.2545933802553,
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"formula_full": "Nd8 P12 Au4",
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"energy": -140.72914629,
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"updated_at": "2021-11-28T01:38:30.075000Z",
"spacegroup": 14
},
{
"id": "mp-1233964",
"created_at": "2022-09-04T14:48:10.118871Z",
"structure_string": "Sr2 Ca1 Ti6 N2 O11\n1.0\n-0.205039 3.904719 0.083342\n-7.434632 2.341846 0.377198\n-1.911929 0.315023 9.888606\nSr Ca Ti N O\n2 1 6 2 11\ndirect\n0.614405 0.948422 0.825106 Sr\n0.464151 0.060774 0.173611 Sr\n0.324047 0.937960 0.513566 Ca\n0.179401 0.718538 0.066662 Ti\n0.145263 0.646455 0.406091 Ti\n0.200732 0.538917 0.746595 Ti\n0.794385 0.467338 0.237876 Ti\n0.864911 0.339235 0.571873 Ti\n0.855955 0.277040 0.934318 Ti\n0.248299 0.541717 0.248641 N\n0.834689 0.327407 0.104350 N\n0.007291 0.902229 0.335369 O\n0.965856 0.770089 0.626835 O\n0.195342 0.664656 0.897373 O\n0.653331 0.738772 0.097011 O\n0.664148 0.624141 0.434326 O\n0.745403 0.468957 0.749195 O\n0.310229 0.411331 0.572904 O\n0.364811 0.270596 0.891118 O\n0.967294 0.257641 0.406785 O\n0.044944 0.104347 0.680277 O\n0.012440 0.001784 0.999101 O\n",
"nsites": 22,
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"elements": [
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"Ca",
"Ti",
"N",
"O"
],
"chemical_system": "Ca-N-O-Sr-Ti",
"density": 4.194461490227549,
"density_atomic": 0.07865406171940467,
"volume": 279.705834880901,
"volume_molar": 7.656490495664108,
"formula_full": "Sr2 Ca1 Ti6 N2 O11",
"formula_reduced": "Sr2CaTi6N2O11",
"formula_anonymous": "AB2C2D6E11",
"energy": -191.99620056,
"energy_per_atom": -8.727100025454545,
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"updated_at": "2021-11-28T01:38:26.947000Z",
"spacegroup": 1
},
{
"id": "mp-29716",
"created_at": "2022-09-04T14:48:10.120683Z",
"structure_string": "Ta2 Te2 Br18\n1.0\n12.508734 0.000000 0.000000\n0.000000 7.316396 0.000000\n0.000000 2.478667 10.179360\nTa Te Br\n2 2 18\ndirect\n0.250000 0.645754 0.854088 Ta\n0.750000 0.354246 0.145912 Ta\n0.250000 0.757959 0.468656 Te\n0.750000 0.242041 0.531344 Te\n0.608921 0.446857 0.308181 Br\n0.108921 0.553143 0.691819 Br\n0.391079 0.553143 0.691819 Br\n0.891079 0.446857 0.308181 Br\n0.750000 0.679950 0.014884 Br\n0.250000 0.320050 0.985116 Br\n0.750000 0.509800 0.649489 Br\n0.250000 0.490200 0.350511 Br\n0.750000 0.025097 0.317898 Br\n0.250000 0.974903 0.682102 Br\n0.895957 0.245253 0.026271 Br\n0.395957 0.754747 0.973729 Br\n0.104043 0.754747 0.973729 Br\n0.604043 0.245253 0.026271 Br\n0.902389 0.053614 0.662414 Br\n0.402389 0.946386 0.337586 Br\n0.097611 0.946386 0.337586 Br\n0.597611 0.053614 0.662414 Br\n",
"nsites": 22,
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"elements": [
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"Te",
"Br"
],
"chemical_system": "Br-Ta-Te",
"density": 3.663596224594141,
"density_atomic": 0.02361520098566533,
"volume": 931.6033352142218,
"volume_molar": 25.50112007793413,
"formula_full": "Ta2 Te2 Br18",
"formula_reduced": "TaTeBr9",
"formula_anonymous": "ABC9",
"energy": -84.33958158,
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"updated_at": "2021-11-28T01:38:25.671000Z",
"spacegroup": 11
},
{
"id": "mp-1196732",
"created_at": "2022-09-04T14:48:10.292449Z",
"structure_string": "Rb12 H24 I36 O108\n1.0\n8.157613 0.000000 -3.124894\n-8.133358 0.000000 -10.488473\n0.000000 25.999036 0.000000\nRb H I O\n12 24 36 108\ndirect\n0.422490 0.751996 0.073993 Rb\n0.077510 0.748004 0.573993 Rb\n0.577510 0.248004 0.926007 Rb\n0.922490 0.251996 0.426007 Rb\n0.681506 0.429994 0.075240 Rb\n0.818494 0.070006 0.575240 Rb\n0.318494 0.570006 0.924760 Rb\n0.181506 0.929994 0.424760 Rb\n0.072250 0.098611 0.071663 Rb\n0.427750 0.401389 0.571663 Rb\n0.927750 0.901389 0.928337 Rb\n0.572250 0.598611 0.428337 Rb\n0.304515 0.340121 0.010345 H\n0.195485 0.159879 0.510345 H\n0.695485 0.659879 0.989655 H\n0.804515 0.840121 0.489655 H\n0.887607 0.280378 0.106942 H\n0.612393 0.219622 0.606942 H\n0.112393 0.719622 0.893058 H\n0.387607 0.780378 0.393058 H\n0.670556 0.016280 0.007023 H\n0.829444 0.483720 0.507023 H\n0.329444 0.983720 0.992977 H\n0.170556 0.516280 0.492977 H\n0.245178 0.944986 0.103829 H\n0.254822 0.555014 0.603829 H\n0.754822 0.055014 0.896171 H\n0.745178 0.444986 0.396171 H\n0.085671 0.623285 0.047142 H\n0.414329 0.876715 0.547142 H\n0.914329 0.376715 0.952858 H\n0.585671 0.123285 0.452858 H\n0.043539 0.688047 0.000965 H\n0.456461 0.811953 0.500965 H\n0.956461 0.311953 0.999035 H\n0.543539 0.188047 0.499035 H\n0.411404 0.229812 0.195104 I\n0.088596 0.270188 0.695104 I\n0.588596 0.770188 0.804896 I\n0.911404 0.729812 0.304896 I\n0.010017 0.050331 0.297531 I\n0.489983 0.449669 0.797531 I\n0.989983 0.949669 0.702469 I\n0.510017 0.550331 0.202469 I\n0.024108 0.578985 0.182524 I\n0.475892 0.921015 0.682524 I\n0.975892 0.421015 0.817476 I\n0.524108 0.078985 0.317476 I\n0.766994 0.904396 0.194821 I\n0.733006 0.595604 0.694821 I\n0.233006 0.095604 0.805179 I\n0.266994 0.404396 0.305179 I\n0.883969 0.770194 0.085614 I\n0.616031 0.729806 0.585614 I\n0.116031 0.229806 0.914386 I\n0.383969 0.270194 0.414386 I\n0.194506 0.422680 0.083181 I\n0.305494 0.077320 0.583181 I\n0.805494 0.577320 0.916819 I\n0.694506 0.922680 0.416819 I\n0.904842 0.232137 0.198737 I\n0.595158 0.267863 0.698737 I\n0.095158 0.767863 0.801263 I\n0.404842 0.732137 0.301263 I\n0.556557 0.092591 0.080627 I\n0.943443 0.407409 0.580627 I\n0.443443 0.907409 0.919373 I\n0.056557 0.592591 0.419373 I\n0.265067 0.896598 0.195387 I\n0.234933 0.603402 0.695387 I\n0.734933 0.103402 0.804613 I\n0.765067 0.396598 0.304613 I\n0.499388 0.363391 0.170558 O\n0.000612 0.136609 0.670558 O\n0.500612 0.636609 0.829442 O\n0.999388 0.863391 0.329442 O\n0.585517 0.201348 0.224972 O\n0.914483 0.298652 0.724972 O\n0.414483 0.798652 0.775028 O\n0.085517 0.701348 0.275028 O\n0.390423 0.162887 0.131807 O\n0.109577 0.337113 0.631807 O\n0.609577 0.837113 0.868193 O\n0.890423 0.662887 0.368193 O\n0.956731 0.065726 0.363668 O\n0.543269 0.434274 0.863668 O\n0.043269 0.934274 0.636332 O\n0.456731 0.565726 0.136332 O\n0.044582 0.187110 0.273049 O\n0.455418 0.312890 0.773049 O\n0.955418 0.812890 0.726951 O\n0.544582 0.687110 0.226951 O\n0.800197 0.997014 0.270704 O\n0.699803 0.502986 0.770704 O\n0.199803 0.002986 0.729296 O\n0.300197 0.497014 0.229296 O\n0.179592 0.694767 0.160939 O\n0.320408 0.805233 0.660939 O\n0.820408 0.305233 0.839061 O\n0.679592 0.194767 0.339061 O\n0.841811 0.612332 0.165333 O\n0.658189 0.887668 0.665333 O\n0.158189 0.387668 0.834667 O\n0.341811 0.112332 0.334667 O\n0.018688 0.495243 0.124004 O\n0.481312 0.004757 0.624004 O\n0.981312 0.504757 0.875996 O\n0.518688 0.995243 0.375996 O\n0.861091 0.029262 0.163658 O\n0.638909 0.470738 0.663658 O\n0.138909 0.970738 0.836342 O\n0.361091 0.529262 0.336342 O\n0.933481 0.856703 0.215223 O\n0.566519 0.643297 0.715223 O\n0.066519 0.143297 0.784777 O\n0.433481 0.356703 0.284777 O\n0.732757 0.824534 0.127672 O\n0.767243 0.675466 0.627672 O\n0.267243 0.175466 0.872328 O\n0.232757 0.324534 0.372328 O\n0.936004 0.874570 0.038971 O\n0.563996 0.625430 0.538971 O\n0.063996 0.125430 0.961029 O\n0.436004 0.374570 0.461029 O\n0.719499 0.675522 0.053237 O\n0.780501 0.824478 0.553237 O\n0.280501 0.324478 0.946763 O\n0.219499 0.175522 0.446763 O\n0.216925 0.526860 0.036324 O\n0.283075 0.973140 0.536324 O\n0.783075 0.473140 0.963676 O\n0.716925 0.026860 0.463676 O\n0.009957 0.325539 0.060528 O\n0.490043 0.174461 0.560528 O\n0.990043 0.674461 0.939472 O\n0.509957 0.825539 0.439472 O\n0.335374 0.353882 0.047852 O\n0.164626 0.146118 0.547852 O\n0.664626 0.646118 0.952148 O\n0.835374 0.853882 0.452148 O\n0.099025 0.260260 0.167762 O\n0.400975 0.239740 0.667762 O\n0.900975 0.739740 0.832238 O\n0.599025 0.760260 0.332238 O\n0.923154 0.361002 0.228182 O\n0.576846 0.138998 0.728182 O\n0.076846 0.638998 0.771818 O\n0.423154 0.861002 0.271818 O\n0.799969 0.250288 0.133568 O\n0.700031 0.249712 0.633568 O\n0.200031 0.749712 0.866432 O\n0.299969 0.750288 0.366432 O\n0.582127 0.201071 0.036928 O\n0.917873 0.298929 0.536928 O\n0.417873 0.798929 0.963072 O\n0.082127 0.701071 0.463072 O\n0.367019 0.002014 0.056968 O\n0.132981 0.497986 0.556968 O\n0.632981 0.997986 0.943032 O\n0.867019 0.502014 0.443032 O\n0.696928 0.024245 0.044949 O\n0.803072 0.475755 0.544949 O\n0.303072 0.975754 0.955051 O\n0.196928 0.524246 0.455051 O\n0.278822 0.022252 0.225838 O\n0.221178 0.477748 0.725838 O\n0.721178 0.977748 0.774162 O\n0.778822 0.522252 0.274162 O\n0.457770 0.920639 0.163232 O\n0.042230 0.579361 0.663232 O\n0.542230 0.079361 0.836768 O\n0.957770 0.420639 0.336768 O\n0.158532 0.915198 0.130619 O\n0.341468 0.584802 0.630619 O\n0.841468 0.084802 0.869381 O\n0.658532 0.415198 0.369381 O\n0.074398 0.693074 0.038424 O\n0.425602 0.806926 0.538424 O\n0.925602 0.306926 0.961576 O\n0.574398 0.193074 0.461576 O\n",
"nsites": 180,
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"elements": [
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"H",
"I",
"O"
],
"chemical_system": "H-I-O-Rb",
"density": 4.227935837549862,
"density_atomic": 0.062385422317900015,
"volume": 2885.2894364129884,
"volume_molar": 9.65312173301116,
"formula_full": "Rb12 H24 I36 O108",
"formula_reduced": "RbH2(IO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -875.6136153,
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"updated_at": "2021-11-28T01:38:32.395000Z",
"spacegroup": 14
},
{
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{
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}