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{
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"structure_string": "Zr1 Sb1 Ru1\n1.0\n0.000000 3.177201 3.177201\n3.177201 0.000000 3.177201\n3.177201 3.177201 0.000000\nZr Sb Ru\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Sb\n0.250000 0.250000 0.250000 Ru\n",
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{
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{
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"structure_string": "La2 Hf2 Mg12\n1.0\n5.212484 0.000000 0.000000\n0.000000 6.635417 0.000000\n0.000000 0.000000 11.462341\nLa Hf Mg\n2 2 12\ndirect\n0.000000 0.500000 0.671863 La\n0.000000 0.000000 0.171863 La\n0.500000 0.500000 0.834672 Hf\n0.500000 0.000000 0.334672 Hf\n0.000000 0.258016 0.916002 Mg\n0.000000 0.741984 0.916002 Mg\n0.000000 0.500000 0.165069 Mg\n0.500000 0.256542 0.080965 Mg\n0.500000 0.743458 0.080965 Mg\n0.500000 0.500000 0.334461 Mg\n0.000000 0.758016 0.416002 Mg\n0.000000 0.241984 0.416002 Mg\n0.000000 0.000000 0.665069 Mg\n0.500000 0.756542 0.580965 Mg\n0.500000 0.243458 0.580965 Mg\n0.500000 0.000000 0.834461 Mg\n",
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"density": 3.8804781587716604,
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"formula_full": "La2 Hf2 Mg12",
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{
"id": "mp-13937",
"created_at": "2022-09-04T14:39:30.854092Z",
"structure_string": "Sr2 Tb1 Re1 O6\n1.0\n0.000000 4.186737 4.186737\n4.186737 0.000000 4.186737\n4.186737 4.186737 0.000000\nSr Tb Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Re\n0.764802 0.235198 0.764802 O\n0.235198 0.235198 0.764802 O\n0.764802 0.764802 0.235198 O\n0.764802 0.235198 0.235198 O\n0.235198 0.764802 0.235198 O\n0.235198 0.764802 0.764802 O\n",
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{
"id": "mp-1228776",
"created_at": "2022-09-04T14:39:30.865684Z",
"structure_string": "Ba4 Co8 Br2 O14\n1.0\n3.001127 5.175353 0.000000\n-3.001127 5.175353 0.000000\n0.000000 3.431058 15.790537\nBa Co Br O\n4 8 2 14\ndirect\n0.432339 0.433934 0.703011 Ba\n0.566066 0.567661 0.296989 Ba\n0.280536 0.288503 0.142478 Ba\n0.711497 0.719464 0.857522 Ba\n0.000039 0.499904 0.499945 Co\n0.999859 0.000141 0.500000 Co\n0.500096 0.999961 0.500055 Co\n0.103948 0.105567 0.694796 Co\n0.894433 0.896052 0.305204 Co\n0.784786 0.785184 0.652680 Co\n0.214816 0.215214 0.347320 Co\n0.499988 0.500012 0.500000 Co\n0.600235 0.661172 0.081185 Br\n0.338828 0.399765 0.918815 Br\n0.432734 0.916136 0.729712 O\n0.914133 0.433590 0.730312 O\n0.915822 0.918214 0.731263 O\n0.566410 0.085867 0.269688 O\n0.083864 0.567266 0.270288 O\n0.081786 0.084178 0.268737 O\n0.855943 0.856099 0.428349 O\n0.143901 0.144057 0.571651 O\n0.127613 0.650510 0.570955 O\n0.650541 0.127726 0.570836 O\n0.650757 0.650734 0.569702 O\n0.872274 0.349459 0.429164 O\n0.349490 0.872387 0.429045 O\n0.349266 0.349243 0.430298 O\n",
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"volume": 490.51381870060595,
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"formula_full": "Ba4 Co8 Br2 O14",
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"energy": -187.02777558,
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{
"id": "mp-1211389",
"created_at": "2022-09-04T14:39:30.748401Z",
"structure_string": "La8 Mg6 Ag20\n1.0\n5.203354 -7.205593 0.000000\n5.203354 7.205593 0.000000\n0.000000 0.000000 10.489314\nLa Mg Ag\n8 6 20\ndirect\n0.703395 0.296605 0.000000 La\n0.296605 0.703395 0.000000 La\n0.796605 0.203395 0.500000 La\n0.203395 0.796605 0.500000 La\n0.303163 0.303163 0.202949 La\n0.696837 0.696837 0.797051 La\n0.196837 0.196837 0.702949 La\n0.803163 0.803163 0.297051 La\n0.019017 0.519017 0.250000 Mg\n0.980983 0.480983 0.750000 Mg\n0.480983 0.980983 0.750000 Mg\n0.519017 0.019017 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.095931 0.095931 0.404875 Ag\n0.904069 0.904069 0.595125 Ag\n0.404069 0.404069 0.904875 Ag\n0.595931 0.595931 0.095125 Ag\n0.897774 0.172781 0.204883 Ag\n0.102226 0.827219 0.795117 Ag\n0.602226 0.327219 0.704883 Ag\n0.672781 0.397774 0.295117 Ag\n0.397774 0.672781 0.295117 Ag\n0.327219 0.602226 0.704883 Ag\n0.827219 0.102226 0.795117 Ag\n0.172781 0.897774 0.204883 Ag\n0.931352 0.660298 0.027564 Ag\n0.068648 0.339702 0.972436 Ag\n0.568648 0.839702 0.527564 Ag\n0.160298 0.431352 0.472436 Ag\n0.431352 0.160298 0.472436 Ag\n0.839702 0.568648 0.527564 Ag\n0.339702 0.068648 0.972436 Ag\n0.660298 0.931352 0.027564 Ag\n",
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"density": 7.208387335549622,
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"volume": 786.5569685735935,
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"formula_full": "La8 Mg6 Ag20",
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"energy": -116.1875559,
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{
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"structure_string": "Li3 Mn2 Ni5 O12\n1.0\n4.409375 2.470663 0.000000\n-4.409375 2.470663 0.000000\n0.000000 1.844692 9.606356\nLi Mn Ni O\n3 2 5 12\ndirect\n0.676673 0.826902 0.245054 Li\n0.173098 0.323327 0.754946 Li\n0.083351 0.916649 0.000000 Li\n0.251509 0.748491 0.500000 Mn\n0.743998 0.256002 0.000000 Mn\n0.420173 0.579827 0.000000 Ni\n0.494211 0.000817 0.753530 Ni\n0.920924 0.079076 0.500000 Ni\n0.999183 0.505789 0.246470 Ni\n0.586272 0.413728 0.500000 Ni\n0.756953 0.963855 0.889042 O\n0.512843 0.705677 0.614156 O\n0.399193 0.858118 0.111394 O\n0.294323 0.487157 0.385844 O\n0.036145 0.243047 0.110958 O\n0.141882 0.600807 0.888606 O\n0.881591 0.378259 0.613558 O\n0.946571 0.757671 0.389290 O\n0.621741 0.118409 0.386442 O\n0.707017 0.533696 0.108492 O\n0.466304 0.292983 0.891508 O\n0.242329 0.053429 0.610710 O\n",
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{
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"structure_string": "Ba1 Sr1 Ce1 V1 O6\n1.0\n0.000000 -4.190327 -4.190327\n4.190327 0.000000 -4.190327\n4.190327 -4.190327 -0.000000\nBa Sr Ce V O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 V\n0.733690 0.266310 0.266310 O\n0.266310 0.733690 0.733690 O\n0.733690 0.266310 0.733690 O\n0.266310 0.733690 0.266310 O\n0.733690 0.733690 0.266310 O\n0.266310 0.266310 0.733690 O\n",
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{
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"structure_string": "Mn2 Cu4 Si2 S8\n1.0\n6.184217 0.000000 0.000000\n0.000000 6.413332 0.000000\n0.000000 0.000000 7.507456\nMn Cu Si S\n2 4 2 8\ndirect\n0.330326 0.154826 0.000000 Mn\n0.830326 0.845174 0.500000 Mn\n0.320565 0.677513 0.748293 Cu\n0.820565 0.322487 0.751707 Cu\n0.320565 0.677513 0.251707 Cu\n0.820565 0.322487 0.248293 Cu\n0.330838 0.175576 0.500000 Si\n0.830838 0.824424 0.000000 Si\n0.981642 0.187655 0.500000 S\n0.481642 0.812345 0.000000 S\n0.449991 0.336086 0.266896 S\n0.949991 0.663914 0.233104 S\n0.941182 0.143082 0.000000 S\n0.441182 0.856918 0.500000 S\n0.449991 0.336086 0.733104 S\n0.949991 0.663914 0.766896 S\n",
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{
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"structure_string": "Sr6 Fe2\n1.0\n3.925924 -6.799900 0.000000\n3.925924 6.799900 0.000000\n0.000000 0.000000 5.887357\nSr Fe\n6 2\ndirect\n0.178342 0.356684 0.250000 Sr\n0.643316 0.821658 0.250000 Sr\n0.178342 0.821658 0.250000 Sr\n0.821658 0.643316 0.750000 Sr\n0.356684 0.178342 0.750000 Sr\n0.821658 0.178342 0.750000 Sr\n0.333333 0.666667 0.750000 Fe\n0.666667 0.333333 0.250000 Fe\n",
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{
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"structure_string": "Ba1 Gd1 Fe1 Cu1 O5\n1.0\n3.906375 0.000000 0.000000\n0.000000 3.906375 0.000000\n0.000000 0.000000 7.989960\nBa Gd Fe Cu O\n1 1 1 1 5\ndirect\n0.500000 0.500000 0.744385 Ba\n0.500000 0.500000 0.209022 Gd\n0.000000 0.000000 0.451308 Fe\n0.000000 0.000000 0.997635 Cu\n0.500000 0.000000 0.018169 O\n0.000000 0.500000 0.018169 O\n0.500000 0.000000 0.382207 O\n0.000000 0.500000 0.382207 O\n0.000000 0.000000 0.684900 O\n",
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{
"id": "mp-1002181",
"created_at": "2022-09-04T14:39:30.851791Z",
"structure_string": "Tc1 N1\n1.0\n0.000000 2.295397 2.295397\n2.295397 0.000000 2.295397\n2.295397 2.295397 0.000000\nTc N\n1 1\ndirect\n0.000000 0.000000 0.000000 Tc\n0.250000 0.250000 0.250000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Tc",
"N"
],
"chemical_system": "N-Tc",
"density": 7.689350803147866,
"density_atomic": 0.08268496956981677,
"volume": 24.188192973951068,
"volume_molar": 7.283235140958817,
"formula_full": "Tc1 N1",
"formula_reduced": "TcN",
"formula_anonymous": "AB",
"energy": -18.85328682,
"energy_per_atom": -9.42664341,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.49228682,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0077819,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.300000Z",
"spacegroup": 216
}
]
}