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{
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{
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{
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{
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"structure_string": "Tm16 Cd4 Ir4\n1.0\n0.000000 6.737536 6.737536\n6.737536 0.000000 6.737536\n6.737536 6.737536 0.000000\nTm Cd Ir\n16 4 4\ndirect\n0.598881 0.598881 0.598881 Tm\n0.598881 0.598881 0.203358 Tm\n0.598881 0.203358 0.598881 Tm\n0.203358 0.598881 0.598881 Tm\n0.060499 0.439501 0.439501 Tm\n0.439501 0.060499 0.060499 Tm\n0.439501 0.060499 0.439501 Tm\n0.060499 0.439501 0.060499 Tm\n0.439501 0.439501 0.060499 Tm\n0.060499 0.060499 0.439501 Tm\n0.187529 0.812471 0.812471 Tm\n0.812471 0.187529 0.187529 Tm\n0.812471 0.187529 0.812471 Tm\n0.187529 0.812471 0.187529 Tm\n0.812471 0.812471 0.187529 Tm\n0.187529 0.187529 0.812471 Tm\n0.831566 0.831566 0.831566 Cd\n0.831566 0.831566 0.505301 Cd\n0.831566 0.505301 0.831566 Cd\n0.505301 0.831566 0.831566 Cd\n0.391875 0.391875 0.391875 Ir\n0.391875 0.391875 0.824374 Ir\n0.391875 0.824374 0.391875 Ir\n0.824374 0.391875 0.391875 Ir\n",
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{
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"created_at": "2022-09-04T14:41:09.113517Z",
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{
"id": "mp-977388",
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"structure_string": "Ho2 Mg2 Sn2\n1.0\n-2.193937 2.193937 7.942746\n2.193937 -2.193937 7.942746\n2.193937 2.193937 -7.942746\nHo Mg Sn\n2 2 2\ndirect\n0.667631 0.667631 0.000000 Ho\n0.332369 0.332369 0.000000 Ho\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.135825 0.135825 0.000000 Sn\n0.864175 0.864175 0.000000 Sn\n",
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{
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"created_at": "2022-09-04T14:40:31.474795Z",
"structure_string": "Nd12 Se12 N4\n1.0\n4.153519 0.000000 0.000000\n0.000000 12.722571 0.000000\n0.000000 0.000000 13.505039\nNd Se N\n12 12 4\ndirect\n0.250000 0.721132 0.867990 Nd\n0.750000 0.278868 0.132010 Nd\n0.750000 0.778868 0.367990 Nd\n0.250000 0.221132 0.632010 Nd\n0.250000 0.586839 0.631522 Nd\n0.750000 0.413161 0.368478 Nd\n0.750000 0.913161 0.131522 Nd\n0.250000 0.086839 0.868478 Nd\n0.250000 0.528721 0.154949 Nd\n0.750000 0.471279 0.845051 Nd\n0.750000 0.971279 0.654949 Nd\n0.250000 0.028721 0.345051 Nd\n0.250000 0.762241 0.198191 Se\n0.750000 0.237759 0.801809 Se\n0.750000 0.737759 0.698191 Se\n0.250000 0.262241 0.301809 Se\n0.250000 0.078883 0.107661 Se\n0.750000 0.921117 0.892339 Se\n0.750000 0.421117 0.607661 Se\n0.250000 0.578883 0.392339 Se\n0.250000 0.862450 0.502181 Se\n0.750000 0.137550 0.497819 Se\n0.750000 0.637550 0.002181 Se\n0.250000 0.362450 0.997819 Se\n0.250000 0.554621 0.797517 N\n0.750000 0.445379 0.202483 N\n0.750000 0.945379 0.297517 N\n0.250000 0.054621 0.702483 N\n",
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{
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{
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{
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"structure_string": "La16 Fe4 Sb8 Se40\n1.0\n7.960312 0.000000 0.000000\n0.000000 13.837328 0.000000\n0.000000 0.000000 15.736081\nLa Fe Sb Se\n16 4 8 40\ndirect\n0.129321 0.750000 0.064904 La\n0.870679 0.250000 0.935096 La\n0.370679 0.250000 0.064904 La\n0.629321 0.750000 0.935096 La\n0.374051 0.750000 0.688852 La\n0.625949 0.250000 0.311148 La\n0.125949 0.250000 0.688852 La\n0.874051 0.750000 0.311148 La\n0.250000 0.500000 0.377443 La\n0.750000 0.000000 0.622557 La\n0.750000 0.500000 0.622557 La\n0.250000 0.000000 0.377443 La\n0.250000 0.500000 0.874826 La\n0.750000 0.000000 0.125174 La\n0.750000 0.500000 0.125174 La\n0.250000 0.000000 0.874826 La\n0.250000 0.500000 0.123526 Fe\n0.750000 0.000000 0.876474 Fe\n0.750000 0.500000 0.876474 Fe\n0.250000 0.000000 0.123526 Fe\n0.447070 0.750000 0.215444 Sb\n0.552930 0.250000 0.784556 Sb\n0.052930 0.250000 0.215444 Sb\n0.947070 0.750000 0.784556 Sb\n0.051208 0.750000 0.535761 Sb\n0.948792 0.250000 0.464239 Sb\n0.448792 0.250000 0.535761 Sb\n0.551208 0.750000 0.464239 Sb\n0.416722 0.601490 0.545092 Se\n0.583278 0.101490 0.454908 Se\n0.083278 0.398510 0.545092 Se\n0.916722 0.898510 0.454908 Se\n0.583278 0.398510 0.454908 Se\n0.416722 0.898510 0.545092 Se\n0.916722 0.601490 0.454908 Se\n0.083278 0.101490 0.545092 Se\n0.256812 0.750000 0.374228 Se\n0.743188 0.250000 0.625772 Se\n0.243188 0.250000 0.374228 Se\n0.756812 0.750000 0.625772 Se\n0.415783 0.604709 0.036407 Se\n0.584217 0.104709 0.963593 Se\n0.084217 0.395291 0.036407 Se\n0.915783 0.895291 0.963593 Se\n0.584217 0.395291 0.963593 Se\n0.415783 0.895291 0.036407 Se\n0.915783 0.604709 0.963593 Se\n0.084217 0.104709 0.036407 Se\n0.085763 0.601420 0.705950 Se\n0.914237 0.101420 0.294050 Se\n0.414237 0.398580 0.705950 Se\n0.585763 0.898580 0.294050 Se\n0.914237 0.398580 0.294050 Se\n0.085763 0.898580 0.705950 Se\n0.585763 0.601420 0.294050 Se\n0.414237 0.101420 0.705950 Se\n0.077813 0.602069 0.209972 Se\n0.922187 0.102069 0.790028 Se\n0.422187 0.397931 0.209972 Se\n0.577813 0.897931 0.790028 Se\n0.922187 0.397931 0.790028 Se\n0.077813 0.897931 0.209972 Se\n0.577813 0.602069 0.790028 Se\n0.422187 0.102069 0.209972 Se\n0.742983 0.750000 0.125852 Se\n0.257017 0.250000 0.874148 Se\n0.757017 0.250000 0.125852 Se\n0.242983 0.750000 0.874148 Se\n",
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},
{
"id": "mp-1196663",
"created_at": "2022-09-04T14:42:26.911868Z",
"structure_string": "La32 In8 Sb8 S72\n1.0\n10.369291 0.000000 0.000000\n0.000000 10.369291 0.000000\n0.000000 0.000000 28.448297\nLa In Sb S\n32 8 8 72\ndirect\n0.724252 0.059584 0.661590 La\n0.275748 0.940416 0.161590 La\n0.559584 0.775748 0.411590 La\n0.440416 0.224252 0.911590 La\n0.940416 0.275748 0.838410 La\n0.059584 0.724252 0.338410 La\n0.775748 0.559584 0.588410 La\n0.224252 0.440416 0.088410 La\n0.989646 0.351373 0.697668 La\n0.010354 0.648627 0.197668 La\n0.851373 0.510354 0.447668 La\n0.148627 0.489646 0.947668 La\n0.648627 0.010354 0.802332 La\n0.351373 0.989646 0.302332 La\n0.510354 0.851373 0.552332 La\n0.489646 0.148627 0.052332 La\n0.997236 0.231740 0.550897 La\n0.002764 0.768260 0.050897 La\n0.731740 0.502764 0.300897 La\n0.268260 0.497236 0.800897 La\n0.768260 0.002764 0.949103 La\n0.231740 0.997236 0.449103 La\n0.502764 0.731740 0.699103 La\n0.497236 0.268260 0.199103 La\n0.555681 0.229046 0.407955 La\n0.444319 0.770954 0.907955 La\n0.729046 0.944319 0.157955 La\n0.270954 0.055681 0.657955 La\n0.770954 0.444319 0.092045 La\n0.229046 0.555681 0.592045 La\n0.944319 0.729046 0.842045 La\n0.055681 0.270954 0.342045 La\n0.513381 0.297762 0.547086 In\n0.486619 0.702238 0.047086 In\n0.797762 0.986619 0.297086 In\n0.202238 0.013381 0.797086 In\n0.702238 0.486619 0.952914 In\n0.297762 0.513381 0.452914 In\n0.986619 0.797762 0.702914 In\n0.013381 0.202238 0.202914 In\n0.861221 0.007429 0.444161 Sb\n0.138779 0.992571 0.944161 Sb\n0.507429 0.638779 0.194161 Sb\n0.492571 0.361221 0.694161 Sb\n0.992571 0.138779 0.055839 Sb\n0.007429 0.861221 0.555839 Sb\n0.638779 0.507429 0.805839 Sb\n0.361221 0.492571 0.305839 Sb\n0.824218 0.009047 0.537882 S\n0.175782 0.990953 0.037882 S\n0.509047 0.675782 0.287882 S\n0.490953 0.324218 0.787882 S\n0.990953 0.175782 0.962118 S\n0.009047 0.824218 0.462118 S\n0.675782 0.509047 0.712118 S\n0.324218 0.490953 0.212118 S\n0.518453 0.314161 0.299940 S\n0.481547 0.685839 0.799940 S\n0.814161 0.981547 0.049940 S\n0.185839 0.018453 0.549940 S\n0.685839 0.481547 0.200060 S\n0.314161 0.518453 0.700060 S\n0.981547 0.814161 0.950060 S\n0.018453 0.185839 0.450060 S\n0.505645 0.486123 0.602668 S\n0.494355 0.513877 0.102668 S\n0.986123 0.994355 0.352668 S\n0.013877 0.005645 0.852668 S\n0.513877 0.494355 0.897332 S\n0.486123 0.505645 0.397332 S\n0.994355 0.986123 0.647332 S\n0.005645 0.013877 0.147332 S\n0.502174 0.104552 0.599086 S\n0.497826 0.895448 0.099086 S\n0.604552 0.997826 0.349086 S\n0.395448 0.002174 0.849086 S\n0.895448 0.497826 0.900914 S\n0.104552 0.502174 0.400914 S\n0.997826 0.604552 0.650914 S\n0.002174 0.395448 0.150914 S\n0.190161 0.809839 0.750000 S\n0.809839 0.190161 0.250000 S\n0.309839 0.309839 0.500000 S\n0.690161 0.690161 0.000000 S\n0.705974 0.306105 0.495862 S\n0.294026 0.693895 0.995862 S\n0.806105 0.794026 0.245862 S\n0.193895 0.205974 0.745862 S\n0.693895 0.294026 0.004138 S\n0.306105 0.705974 0.504138 S\n0.794026 0.806105 0.754138 S\n0.205974 0.193895 0.254138 S\n0.502987 0.002139 0.467848 S\n0.497013 0.997861 0.967848 S\n0.502139 0.997013 0.217848 S\n0.497861 0.002987 0.717848 S\n0.997861 0.497013 0.032152 S\n0.002139 0.502987 0.532152 S\n0.997013 0.502139 0.782152 S\n0.002987 0.497861 0.282152 S\n0.797468 0.325398 0.373687 S\n0.202532 0.674602 0.873687 S\n0.825398 0.702532 0.123687 S\n0.174602 0.297468 0.623687 S\n0.674602 0.202532 0.126313 S\n0.325398 0.797468 0.626313 S\n0.702532 0.825398 0.876313 S\n0.297468 0.174602 0.376313 S\n0.811556 0.298754 0.622674 S\n0.188444 0.701246 0.122674 S\n0.798754 0.688444 0.372674 S\n0.201246 0.311556 0.872674 S\n0.701246 0.188444 0.877326 S\n0.298754 0.811556 0.377326 S\n0.688444 0.798754 0.627326 S\n0.311556 0.201246 0.127326 S\n0.816890 0.183110 0.750000 S\n0.183110 0.816890 0.250000 S\n0.683110 0.683110 0.500000 S\n0.316890 0.316890 0.000000 S\n",
"nsites": 120,
"nelements": 4,
"elements": [
"La",
"In",
"Sb",
"S"
],
"chemical_system": "In-La-S-Sb",
"density": 4.693793145334563,
"density_atomic": 0.0392307713852773,
"volume": 3058.8233614247547,
"volume_molar": 15.350554035396858,
"formula_full": "La32 In8 Sb8 S72",
"formula_reduced": "La4InSbS9",
"formula_anonymous": "ABC4D9",
"energy": -739.96147425,
"energy_per_atom": -6.16634561875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -703.74547425,
"band_gap": 2.2196,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0086572,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.102000Z",
"spacegroup": 92
}
]
}