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{
"id": "mp-1022586",
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{
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{
"id": "mp-27604",
"created_at": "2022-09-04T14:45:54.336472Z",
"structure_string": "Mg4 Mo8 O28\n1.0\n5.792345 0.000000 0.000000\n0.000000 8.289405 0.000000\n0.000000 6.522008 14.042195\nMg Mo O\n4 8 28\ndirect\n0.127097 0.988233 0.909232 Mg\n0.627097 0.011767 0.590768 Mg\n0.872903 0.011767 0.090768 Mg\n0.372903 0.988233 0.409232 Mg\n0.363777 0.708648 0.125713 Mo\n0.136223 0.708648 0.625713 Mo\n0.636223 0.291352 0.874287 Mo\n0.863777 0.291352 0.374287 Mo\n0.626214 0.753702 0.861048 Mo\n0.126214 0.246298 0.638952 Mo\n0.373786 0.246298 0.138952 Mo\n0.873786 0.753702 0.361048 Mo\n0.679738 0.351391 0.754296 O\n0.179738 0.648609 0.745704 O\n0.320262 0.648609 0.245704 O\n0.820262 0.351391 0.254296 O\n0.867249 0.138825 0.937697 O\n0.367249 0.861175 0.562303 O\n0.132751 0.861175 0.062303 O\n0.632751 0.138825 0.437697 O\n0.371408 0.176470 0.904460 O\n0.871408 0.823530 0.595540 O\n0.628592 0.823530 0.095540 O\n0.128592 0.176470 0.404460 O\n0.111189 0.811153 0.415300 O\n0.611189 0.188847 0.084700 O\n0.888811 0.188847 0.584700 O\n0.388811 0.811153 0.915300 O\n0.884829 0.882160 0.237343 O\n0.384829 0.117840 0.262657 O\n0.115171 0.117840 0.762657 O\n0.615171 0.882160 0.737343 O\n0.628684 0.505660 0.893081 O\n0.120406 0.190223 0.095404 O\n0.379594 0.190223 0.595404 O\n0.879594 0.809777 0.904596 O\n0.871316 0.505660 0.393081 O\n0.371316 0.494340 0.106919 O\n0.128684 0.494340 0.606919 O\n0.620406 0.809777 0.404596 O\n",
"nsites": 40,
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"elements": [
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"volume": 674.2373073408014,
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"formula_full": "Mg4 Mo8 O28",
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"spacegroup": 14
},
{
"id": "mp-1206936",
"created_at": "2022-09-04T14:45:54.364919Z",
"structure_string": "La1 Pb2\n1.0\n4.132686 0.000000 0.000000\n0.000000 4.132686 0.000000\n-2.066343 -2.066343 5.638450\nLa Pb\n1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.313605 0.313605 0.627211 Pb\n0.686395 0.686395 0.372789 Pb\n",
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"density": 9.54090363827238,
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"volume": 96.2996151656808,
"volume_molar": 19.33099458871868,
"formula_full": "La1 Pb2",
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"energy": -13.27285225,
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"spacegroup": 139
},
{
"id": "mp-744188",
"created_at": "2022-09-04T14:45:54.480848Z",
"structure_string": "K6 Mo8 H12 O32 F2\n1.0\n8.124047 0.000000 0.000000\n-2.999155 10.171309 0.000000\n-1.231418 -3.064249 10.197792\nK Mo H O F\n6 8 12 32 2\ndirect\n0.819139 0.142422 0.469812 K\n0.180861 0.857578 0.530188 K\n0.680591 0.103223 0.831295 K\n0.319409 0.896777 0.168705 K\n0.916026 0.526871 0.178961 K\n0.083974 0.473129 0.821039 K\n0.274634 0.479328 0.488717 Mo\n0.725366 0.520672 0.511283 Mo\n0.143113 0.246092 0.177442 Mo\n0.856887 0.753908 0.822558 Mo\n0.605289 0.787548 0.496792 Mo\n0.394711 0.212452 0.503208 Mo\n0.405625 0.561358 0.206588 Mo\n0.594375 0.438642 0.793412 Mo\n0.088951 0.173504 0.699908 H\n0.911049 0.826496 0.300092 H\n0.048336 0.185103 0.839233 H\n0.951664 0.814897 0.160767 H\n0.701231 0.260544 0.085480 H\n0.298769 0.739456 0.914520 H\n0.521410 0.249770 0.125300 H\n0.478590 0.750230 0.874700 H\n0.312267 0.025362 0.894213 H\n0.687733 0.974638 0.105787 H\n0.370076 0.176521 0.892420 H\n0.629924 0.823479 0.107580 H\n0.094241 0.412398 0.553935 O\n0.905759 0.587602 0.446065 O\n0.997560 0.260918 0.050286 O\n0.002440 0.739082 0.949714 O\n0.175046 0.088915 0.118298 O\n0.824954 0.911085 0.881702 O\n0.791828 0.859855 0.436634 O\n0.208172 0.140145 0.563366 O\n0.563385 0.929776 0.591989 O\n0.436615 0.070224 0.408011 O\n0.603686 0.606130 0.154619 O\n0.396314 0.393870 0.845381 O\n0.250986 0.580621 0.089310 O\n0.749014 0.419379 0.910690 O\n0.341728 0.660288 0.559581 O\n0.658272 0.339712 0.440419 O\n0.361534 0.360895 0.150878 O\n0.638466 0.639105 0.849122 O\n0.427804 0.734092 0.336952 O\n0.572196 0.265908 0.663048 O\n0.290411 0.280767 0.376157 O\n0.709589 0.719233 0.623843 O\n0.188227 0.463939 0.309466 O\n0.811773 0.536061 0.690534 O\n0.543487 0.559805 0.403342 O\n0.456513 0.440195 0.596658 O\n0.003887 0.193738 0.754199 O\n0.996113 0.806262 0.245801 O\n0.596464 0.194778 0.095782 O\n0.403536 0.805222 0.904218 O\n0.327117 0.082219 0.834905 O\n0.672883 0.917781 0.165095 O\n0.955737 0.197379 0.273915 F\n0.044263 0.802621 0.726085 F\n",
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"formula_full": "K6 Mo8 H12 O32 F2",
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"spacegroup": 2
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{
"id": "mp-31078",
"created_at": "2022-09-04T14:45:54.604551Z",
"structure_string": "Ce2 Si2 Rh4\n1.0\n1.995366 -9.153859 0.000000\n1.995366 9.153859 0.000000\n0.000000 0.000000 4.037200\nCe Si Rh\n2 2 4\ndirect\n0.099268 0.900732 0.750000 Ce\n0.900732 0.099268 0.250000 Ce\n0.320807 0.679193 0.750000 Si\n0.679193 0.320807 0.250000 Si\n0.549838 0.450162 0.250000 Rh\n0.450162 0.549838 0.750000 Rh\n0.250130 0.749870 0.250000 Rh\n0.749870 0.250130 0.750000 Rh\n",
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"density": 8.422250681100365,
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"formula_full": "Ce2 Si2 Rh4",
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{
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"structure_string": "Nb5 Cr1 B4 Ru10\n1.0\n0.000000 0.000000 2.985085\n9.441866 0.000000 0.000000\n0.000000 9.441866 0.000000\nNb Cr B Ru\n5 1 4 10\ndirect\n0.000000 0.674784 0.821042 Nb\n0.000000 0.325216 0.178958 Nb\n0.000000 0.821042 0.325216 Nb\n0.000000 0.178958 0.674784 Nb\n0.000000 0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Cr\n0.000000 0.874987 0.619712 B\n0.000000 0.125013 0.380288 B\n0.000000 0.619712 0.125013 B\n0.000000 0.380288 0.874987 B\n0.500000 0.713495 0.568416 Ru\n0.500000 0.286505 0.431584 Ru\n0.500000 0.779883 0.072048 Ru\n0.500000 0.220117 0.927952 Ru\n0.500000 0.568416 0.286505 Ru\n0.500000 0.431584 0.713495 Ru\n0.500000 0.072048 0.220117 Ru\n0.500000 0.927952 0.779883 Ru\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n",
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{
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{
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"structure_string": "Lu4 P4 O8\n1.0\n-3.135530 3.135530 5.571260\n3.135530 -3.135530 5.571260\n3.135530 3.135530 -5.571260\nLu P O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Lu\n0.375000 0.625000 0.750000 Lu\n0.375000 0.625000 0.250000 Lu\n0.375000 0.125000 0.750000 Lu\n0.375000 0.125000 0.250000 P\n0.875000 0.125000 0.750000 P\n0.875000 0.125000 0.250000 P\n0.875000 0.625000 0.750000 P\n0.169880 0.424698 0.254817 O\n0.169880 0.915063 0.745183 O\n0.174698 0.419880 0.754817 O\n0.580120 0.825302 0.245183 O\n0.665063 0.419880 0.245183 O\n0.580120 0.334937 0.754817 O\n0.575302 0.830120 0.745183 O\n0.084937 0.830120 0.254817 O\n",
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{
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"structure_string": "Li1 Tm1 U2 S3 O2\n1.0\n3.791890 0.019607 -0.354700\n0.019607 3.791890 0.354700\n-2.829768 -0.981730 10.854878\nLi Tm U S O\n1 1 2 3 2\ndirect\n0.588367 0.915755 0.504122 Li\n0.069779 0.936056 0.005835 Tm\n0.238104 0.411989 0.650093 U\n0.932243 0.421362 0.353604 U\n0.335727 0.922225 0.257952 S\n0.841625 0.913419 0.755044 S\n0.581981 0.434155 0.016137 S\n0.089654 0.915014 0.505392 O\n0.590378 0.415738 0.505392 O\n",
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{
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"created_at": "2022-09-04T14:45:54.364327Z",
"structure_string": "Cs8 Sn46\n1.0\n12.732213 0.000000 0.000000\n0.000000 12.732213 0.000000\n0.000000 0.000000 12.732213\nCs Sn\n8 46\ndirect\n0.000000 0.250000 0.500000 Cs\n0.000000 0.750000 0.500000 Cs\n0.500000 0.000000 0.750000 Cs\n0.500000 0.000000 0.250000 Cs\n0.750000 0.500000 0.000000 Cs\n0.250000 0.500000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Cs\n0.500000 0.381725 0.192831 Sn\n0.500000 0.618275 0.807169 Sn\n0.381725 0.192831 0.500000 Sn\n0.618275 0.192831 0.500000 Sn\n0.192831 0.500000 0.381725 Sn\n0.807169 0.500000 0.381725 Sn\n0.000000 0.692831 0.118275 Sn\n0.000000 0.307169 0.881725 Sn\n0.250000 0.000000 0.500000 Sn\n0.750000 0.000000 0.500000 Sn\n0.000000 0.500000 0.250000 Sn\n0.000000 0.500000 0.750000 Sn\n0.500000 0.750000 0.000000 Sn\n0.500000 0.250000 0.000000 Sn\n0.184188 0.184188 0.184188 Sn\n0.684188 0.315812 0.684188 Sn\n0.684188 0.684188 0.315812 Sn\n0.315812 0.684188 0.684188 Sn\n0.815812 0.815812 0.184188 Sn\n0.184188 0.815812 0.815812 Sn\n0.815812 0.184188 0.815812 Sn\n0.315812 0.315812 0.315812 Sn\n0.815812 0.815812 0.815812 Sn\n0.315812 0.684188 0.315812 Sn\n0.315812 0.315812 0.684188 Sn\n0.684188 0.315812 0.315812 Sn\n0.184188 0.184188 0.815812 Sn\n0.815812 0.184188 0.184188 Sn\n0.184188 0.815812 0.184188 Sn\n0.684188 0.684188 0.684188 Sn\n0.000000 0.307169 0.118275 Sn\n0.500000 0.381725 0.807169 Sn\n0.500000 0.618275 0.192831 Sn\n0.618275 0.807169 0.500000 Sn\n0.381725 0.807169 0.500000 Sn\n0.192831 0.500000 0.618275 Sn\n0.807169 0.500000 0.618275 Sn\n0.118275 0.000000 0.307169 Sn\n0.307169 0.118275 0.000000 Sn\n0.692831 0.881725 0.000000 Sn\n0.118275 0.000000 0.692831 Sn\n0.692831 0.118275 0.000000 Sn\n0.881725 0.000000 0.307169 Sn\n0.881725 0.000000 0.692831 Sn\n0.307169 0.881725 0.000000 Sn\n0.000000 0.692831 0.881725 Sn\n",
"nsites": 54,
"nelements": 2,
"elements": [
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"Sn"
],
"chemical_system": "Cs-Sn",
"density": 5.248617780200224,
"density_atomic": 0.02616267061755112,
"volume": 2064.00947324446,
"volume_molar": 23.018065884910353,
"formula_full": "Cs8 Sn46",
"formula_reduced": "Cs4Sn23",
"formula_anonymous": "A4B23",
"energy": -200.59381062,
"energy_per_atom": -3.7147001966666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.59381062,
"band_gap": 0.1137999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2440653,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.561000Z",
"spacegroup": 223
},
{
"id": "mp-1079570",
"created_at": "2022-09-04T14:45:54.429022Z",
"structure_string": "Ce2 Fe2 As2 O2\n1.0\n3.973719 0.000000 0.000000\n0.000000 3.973719 0.000000\n0.000000 0.000000 8.967760\nCe Fe As O\n2 2 2 2\ndirect\n0.000000 0.500000 0.861570 Ce\n0.500000 0.000000 0.138430 Ce\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.311286 As\n0.500000 0.000000 0.688714 As\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ce",
"Fe",
"As",
"O"
],
"chemical_system": "As-Ce-Fe-O",
"density": 6.728280834058212,
"density_atomic": 0.056495220013121954,
"volume": 141.60490034629242,
"volume_molar": 10.659558027389322,
"formula_full": "Ce2 Fe2 As2 O2",
"formula_reduced": "CeFeAsO",
"formula_anonymous": "ABCD",
"energy": -57.51891187,
"energy_per_atom": -7.18986398375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.63291187,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7092228,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.304000Z",
"spacegroup": 129
}
]
}