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{
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{
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{
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"structure_string": "Ba1 La1 Mg14\n1.0\n6.721637 0.020668 0.000000\n-3.342919 5.790105 0.000000\n0.000000 0.000000 10.723849\nBa La Mg\n1 1 14\ndirect\n0.171489 0.835744 0.125000 Ba\n0.177848 0.338923 0.125000 La\n0.161843 0.330921 0.625000 Mg\n0.163776 0.831887 0.625000 Mg\n0.668423 0.333409 0.125000 Mg\n0.669164 0.333289 0.625000 Mg\n0.668423 0.835013 0.125000 Mg\n0.669164 0.835874 0.625000 Mg\n0.340689 0.175941 0.396058 Mg\n0.340689 0.175941 0.853942 Mg\n0.340689 0.664749 0.396058 Mg\n0.340689 0.664749 0.853942 Mg\n0.826495 0.163248 0.379186 Mg\n0.826495 0.163248 0.870814 Mg\n0.817063 0.658532 0.386314 Mg\n0.817063 0.658532 0.863686 Mg\n",
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{
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"structure_string": "Yb2 Al2 O6\n1.0\n1.698615 -2.942087 0.000000\n1.698615 2.942087 0.000000\n0.000000 0.000000 11.917680\nYb Al O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.750000 Al\n0.333333 0.666667 0.100035 O\n0.333333 0.666667 0.399965 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n0.666667 0.333333 0.899965 O\n0.666667 0.333333 0.600035 O\n",
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{
"id": "mp-24473",
"created_at": "2022-09-04T14:45:24.549143Z",
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{
"id": "mp-1203939",
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"structure_string": "Ba2 U6 O28\n1.0\n-0.009253 0.000000 -6.973980\n0.000000 -7.382362 0.000000\n-11.829699 0.000000 0.056497\nBa U O\n2 6 28\ndirect\n0.189388 0.508893 0.514044 Ba\n0.689388 0.491107 0.014044 Ba\n0.501186 0.979084 0.502444 U\n0.001186 0.020916 0.002444 U\n0.033988 0.979931 0.682943 U\n0.533988 0.020069 0.182943 U\n0.001850 0.988680 0.363029 U\n0.501850 0.011320 0.863029 U\n0.513468 0.728713 0.487653 O\n0.013468 0.271287 0.987653 O\n0.460947 0.228087 0.503488 O\n0.960947 0.771913 0.003488 O\n0.027095 0.727695 0.691071 O\n0.527095 0.272305 0.191071 O\n0.078946 0.225589 0.661782 O\n0.578946 0.774411 0.161782 O\n0.981589 0.737986 0.356485 O\n0.481589 0.262014 0.856485 O\n0.020695 0.234960 0.392851 O\n0.520695 0.765040 0.892851 O\n0.181451 0.930696 0.517830 O\n0.681451 0.069304 0.017830 O\n0.810516 0.986290 0.552927 O\n0.310516 0.013710 0.052927 O\n0.437617 0.972625 0.684888 O\n0.937617 0.027375 0.184888 O\n0.312934 0.984109 0.312410 O\n0.812934 0.015891 0.812410 O\n0.680798 0.009111 0.347597 O\n0.180798 0.990889 0.847597 O\n0.294494 0.533751 0.240812 O\n0.794494 0.466249 0.740812 O\n0.491577 0.519832 0.700709 O\n0.991577 0.480168 0.200709 O\n0.659142 0.468841 0.666627 O\n0.159142 0.531159 0.166627 O\n",
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{
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"id": "mp-17668",
"created_at": "2022-09-04T14:45:24.369491Z",
"structure_string": "Yb2 Ga14 Au6\n1.0\n7.507666 -4.129840 0.000000\n7.507666 4.129840 0.000000\n5.235911 0.000000 6.782762\nYb Ga Au\n2 14 6\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.146869 0.927061 0.330542 Ga\n0.330542 0.146869 0.927061 Ga\n0.927061 0.330542 0.146869 Ga\n0.353131 0.169458 0.572939 Ga\n0.572939 0.353131 0.169458 Ga\n0.169458 0.572939 0.353131 Ga\n0.853131 0.072939 0.669458 Ga\n0.669458 0.853131 0.072939 Ga\n0.750000 0.750000 0.750000 Ga\n0.250000 0.250000 0.250000 Ga\n0.830542 0.427061 0.646869 Ga\n0.427061 0.646869 0.830542 Ga\n0.646869 0.830542 0.427061 Ga\n0.072939 0.669458 0.853131 Ga\n0.931791 0.568209 0.250000 Au\n0.750000 0.068209 0.431791 Au\n0.431791 0.750000 0.068209 Au\n0.068209 0.431791 0.750000 Au\n0.568209 0.250000 0.931791 Au\n0.250000 0.931791 0.568209 Au\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Yb",
"Ga",
"Au"
],
"chemical_system": "Au-Ga-Yb",
"density": 9.885734062811764,
"density_atomic": 0.05230556971964058,
"volume": 420.6053029901148,
"volume_molar": 11.513383359131454,
"formula_full": "Yb2 Ga14 Au6",
"formula_reduced": "YbGa7Au3",
"formula_anonymous": "AB3C7",
"energy": -73.25801299,
"energy_per_atom": -3.3299096813636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.25801299,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032139,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.552000Z",
"spacegroup": 167
},
{
"id": "mp-772159",
"created_at": "2022-09-04T14:45:24.556973Z",
"structure_string": "La6 Cu6 O17\n1.0\n5.874511 3.370803 0.000000\n-5.874511 3.370803 0.000000\n0.000000 1.133844 10.463841\nLa Cu O\n6 6 17\ndirect\n0.474506 0.474506 0.242215 La\n0.861692 0.194642 0.739914 La\n0.805358 0.138308 0.260086 La\n0.525494 0.525494 0.757785 La\n0.194642 0.861692 0.739914 La\n0.138308 0.805358 0.260086 La\n0.336879 0.663121 0.500000 Cu\n0.663121 0.336879 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.146171 0.484778 0.142758 O\n0.174419 0.174419 0.851056 O\n0.515222 0.853829 0.857242 O\n0.834493 0.165507 0.000000 O\n0.831106 0.168894 0.500000 O\n0.500000 0.500000 0.500000 O\n0.825581 0.825581 0.148944 O\n0.867111 0.867111 0.663400 O\n0.484778 0.146171 0.142758 O\n0.132889 0.132889 0.336600 O\n0.853829 0.515222 0.857242 O\n0.779774 0.455407 0.333281 O\n0.168894 0.831106 0.500000 O\n0.165507 0.834493 0.000000 O\n0.220226 0.544593 0.666719 O\n0.544593 0.220226 0.666719 O\n0.455407 0.779774 0.333281 O\n",
"nsites": 29,
"nelements": 3,
"elements": [
"La",
"Cu",
"O"
],
"chemical_system": "Cu-La-O",
"density": 5.957249851761889,
"density_atomic": 0.06997965180755417,
"volume": 414.4061773806869,
"volume_molar": 8.605559765517327,
"formula_full": "La6 Cu6 O17",
"formula_reduced": "La6Cu6O17",
"formula_anonymous": "A6B6C17",
"energy": -209.65358731,
"energy_per_atom": -7.229434045172414,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.97458731,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.373724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.677000Z",
"spacegroup": 12
}
]
}