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{
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{
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{
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"structure_string": "Ca4 Tb4 Eu4 V4 O24\n1.0\n9.326884 0.000000 0.000000\n0.000000 8.958350 0.000000\n0.000000 0.000000 9.140992\nCa Tb Eu V O\n4 4 4 4 24\ndirect\n0.000000 0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 -0.000000 -0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.747329 0.755225 0.746868 Tb\n0.252671 0.244775 0.746868 Tb\n0.252671 0.755225 0.253132 Tb\n0.747329 0.244775 0.253132 Tb\n0.000000 0.500000 0.500000 Eu\n0.500000 -0.000000 0.500000 Eu\n0.500000 0.500000 -0.000000 Eu\n0.000000 0.500000 -0.000000 Eu\n0.251152 0.246905 0.251936 V\n0.748848 0.753095 0.251936 V\n0.748848 0.246905 0.748064 V\n0.251152 0.753095 0.748064 V\n0.019479 0.209131 0.285242 O\n0.980521 0.790869 0.285242 O\n0.980521 0.209131 0.714758 O\n0.019479 0.790869 0.714758 O\n0.285824 0.019318 0.208815 O\n0.285824 0.980682 0.791185 O\n0.714176 0.980682 0.208815 O\n0.714176 0.019318 0.791185 O\n0.208663 0.285239 0.019304 O\n0.791337 0.285239 0.980696 O\n0.208663 0.714761 0.980696 O\n0.791337 0.714761 0.019304 O\n0.480470 0.290458 0.215787 O\n0.519530 0.709542 0.215787 O\n0.519530 0.290458 0.784213 O\n0.480470 0.709542 0.784213 O\n0.215345 0.481000 0.290240 O\n0.215345 0.519000 0.709760 O\n0.784655 0.519000 0.290240 O\n0.784655 0.481000 0.709760 O\n0.291989 0.214673 0.480417 O\n0.708011 0.214673 0.519583 O\n0.291989 0.785327 0.519583 O\n0.708011 0.785327 0.480417 O\n",
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{
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{
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"structure_string": "Rb2 Nd1 Ag1 Br6\n1.0\n0.000000 5.749665 5.749665\n5.749665 0.000000 5.749665\n5.749665 5.749665 0.000000\nRb Nd Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Ag\n0.750514 0.249486 0.249486 Br\n0.249486 0.249486 0.750514 Br\n0.249486 0.750514 0.750514 Br\n0.249486 0.750514 0.249486 Br\n0.750514 0.249486 0.750514 Br\n0.750514 0.750514 0.249486 Br\n",
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{
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{
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"structure_string": "Sr6 Cu6 O18\n1.0\n0.225562 0.000000 -3.829184\n8.505974 0.000000 0.509510\n0.000000 -10.816168 0.000000\nSr Cu O\n6 6 18\ndirect\n0.999978 0.004652 0.000000 Sr\n0.999799 0.015903 0.500000 Sr\n0.001411 0.313226 0.248085 Sr\n0.001411 0.313226 0.751915 Sr\n0.998596 0.705843 0.252754 Sr\n0.998596 0.705843 0.747246 Sr\n0.501145 0.339263 0.000000 Cu\n0.499594 0.671132 0.000000 Cu\n0.500399 0.349308 0.500000 Cu\n0.499197 0.681142 0.500000 Cu\n0.500008 0.009885 0.250136 Cu\n0.500008 0.009885 0.749864 Cu\n0.500901 0.174242 0.125495 O\n0.500901 0.174242 0.874505 O\n0.500569 0.504451 0.123312 O\n0.500569 0.504451 0.876688 O\n0.499208 0.833639 0.125973 O\n0.499208 0.833639 0.874027 O\n0.500743 0.185289 0.374496 O\n0.500743 0.185289 0.625504 O\n0.499456 0.516037 0.376575 O\n0.499456 0.516037 0.623425 O\n0.499118 0.845615 0.374131 O\n0.499118 0.845615 0.625869 O\n0.999592 0.701090 0.000000 O\n0.000916 0.309881 0.000000 O\n0.000360 0.321708 0.500000 O\n0.999077 0.710284 0.500000 O\n0.999963 0.009591 0.250123 O\n0.999963 0.009591 0.749877 O\n",
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{
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"structure_string": "Sr2 C2 O6\n1.0\n6.397186 -2.628907 0.000000\n6.397186 2.628907 0.000000\n5.316843 0.000000 4.423383\nSr C O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 C\n0.250000 0.250000 0.250000 C\n0.002630 0.497370 0.250000 O\n0.750000 0.997370 0.502630 O\n0.997370 0.502630 0.750000 O\n0.250000 0.002630 0.497370 O\n0.502630 0.750000 0.997370 O\n0.497370 0.250000 0.002630 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sr",
"C",
"O"
],
"chemical_system": "C-O-Sr",
"density": 3.2953514255281005,
"density_atomic": 0.06721268716712958,
"volume": 148.78143430174455,
"volume_molar": 8.959827398397982,
"formula_full": "Sr2 C2 O6",
"formula_reduced": "SrCO3",
"formula_anonymous": "ABC3",
"energy": -78.2919642,
"energy_per_atom": -7.82919642,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.1699642,
"band_gap": 4.6569,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.43e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.018000Z",
"spacegroup": 167
},
{
"id": "mp-1209881",
"created_at": "2022-09-04T14:39:34.749777Z",
"structure_string": "Nb2 Tl2 Cl12\n1.0\n3.241990 6.171778 0.000000\n-3.241990 6.171778 0.000000\n0.000000 2.548801 12.250888\nNb Tl Cl\n2 2 12\ndirect\n0.500000 0.000000 0.500000 Nb\n0.000000 0.500000 0.000000 Nb\n0.881421 0.118579 0.750000 Tl\n0.118579 0.881421 0.250000 Tl\n0.462829 0.698864 0.603756 Cl\n0.537171 0.301136 0.396244 Cl\n0.301136 0.537171 0.896244 Cl\n0.698864 0.462829 0.103756 Cl\n0.370415 0.201414 0.659272 Cl\n0.629585 0.798586 0.340728 Cl\n0.798586 0.629585 0.840728 Cl\n0.201414 0.370415 0.159272 Cl\n0.795386 0.894717 0.040254 Cl\n0.204614 0.105283 0.959746 Cl\n0.105283 0.204614 0.459746 Cl\n0.894717 0.795386 0.540254 Cl\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Tl",
"Cl"
],
"chemical_system": "Cl-Nb-Tl",
"density": 3.4549063288333346,
"density_atomic": 0.032636264978659575,
"volume": 490.2521783807734,
"volume_molar": 18.45229766316029,
"formula_full": "Nb2 Tl2 Cl12",
"formula_reduced": "NbTlCl6",
"formula_anonymous": "ABC6",
"energy": -73.53849088999999,
"energy_per_atom": -4.5961556806249995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.17049089,
"band_gap": 2.2092,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.551000Z",
"spacegroup": 15
},
{
"id": "mp-977250",
"created_at": "2022-09-04T14:39:35.872522Z",
"structure_string": "Pm5 Mg1\n1.0\n1.852834 -9.149745 0.000000\n1.852834 9.149745 0.000000\n0.000000 0.000000 5.822633\nPm Mg\n5 1\ndirect\n0.005736 0.994264 0.000000 Pm\n0.674683 0.325317 0.000000 Pm\n0.334704 0.665296 0.000000 Pm\n0.554533 0.445467 0.500000 Pm\n0.878577 0.121423 0.500000 Pm\n0.218433 0.781567 0.500000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pm",
"Mg"
],
"chemical_system": "Mg-Pm",
"density": 6.302499397192775,
"density_atomic": 0.0303917938805904,
"volume": 197.4217127022527,
"volume_molar": 19.81502238288743,
"formula_full": "Pm5 Mg1",
"formula_reduced": "Pm5Mg",
"formula_anonymous": "AB5",
"energy": -25.13330907,
"energy_per_atom": -4.188884845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.13330907,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2277868,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.640000Z",
"spacegroup": 38
}
]
}