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{
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{
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{
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{
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"structure_string": "Li4 Bi4 P8 O28\n1.0\n8.407649 0.000000 0.000000\n0.000000 5.247475 0.000000\n0.000000 5.223634 12.383881\nLi Bi P O\n4 4 8 28\ndirect\n0.639835 0.745797 0.098551 Li\n0.360165 0.254203 0.901449 Li\n0.860165 0.745797 0.598551 Li\n0.139835 0.254203 0.401449 Li\n0.303395 0.967214 0.223791 Bi\n0.803395 0.032786 0.276209 Bi\n0.196605 0.967214 0.723791 Bi\n0.696605 0.032786 0.776209 Bi\n0.289851 0.659488 0.020396 P\n0.710149 0.340512 0.979604 P\n0.973306 0.429097 0.836221 P\n0.473306 0.570903 0.663779 P\n0.789851 0.340512 0.479604 P\n0.526694 0.429097 0.336221 P\n0.210149 0.659488 0.520396 P\n0.026694 0.570903 0.163779 P\n0.559840 0.198190 0.293200 O\n0.826041 0.642696 0.459933 O\n0.391322 0.297606 0.732733 O\n0.059840 0.801810 0.206800 O\n0.940160 0.198190 0.793200 O\n0.608678 0.702394 0.267267 O\n0.173959 0.357304 0.540067 O\n0.380655 0.756151 0.099472 O\n0.348884 0.473572 0.341670 O\n0.307925 0.868880 0.904293 O\n0.599224 0.320653 0.455728 O\n0.099224 0.679347 0.044272 O\n0.807925 0.131120 0.595707 O\n0.848884 0.526428 0.158330 O\n0.880655 0.243849 0.400528 O\n0.651116 0.526428 0.658330 O\n0.108678 0.297606 0.232733 O\n0.440160 0.801810 0.706800 O\n0.673959 0.642696 0.959933 O\n0.891322 0.702394 0.767267 O\n0.326041 0.357304 0.040067 O\n0.119345 0.756151 0.599472 O\n0.151116 0.473572 0.841670 O\n0.192075 0.868880 0.404293 O\n0.900776 0.320653 0.955728 O\n0.400776 0.679347 0.544272 O\n0.692075 0.131120 0.095707 O\n0.619345 0.243849 0.900528 O\n",
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{
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"structure_string": "Ba2 Na1 Tl1\n1.0\n-7.193230 7.265794 10.268023\n7.193230 -7.265794 10.268023\n7.193230 7.265794 -10.268023\nBa Na Tl\n2 1 1\ndirect\n0.000000 0.268684 0.268684 Ba\n0.000000 0.731316 0.731316 Ba\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Tl\n",
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{
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"structure_string": "Eu8 Bi4 Sb4 O24\n1.0\n8.509177 0.000000 0.000000\n-0.000000 8.509177 0.000000\n0.000000 -0.000000 8.509177\nEu Bi Sb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.000000 0.500000 0.000000 Eu\n0.500000 0.000000 0.000000 Eu\n0.500000 0.500000 0.000000 Eu\n0.500000 0.000000 0.500000 Eu\n-0.000000 0.500000 0.500000 Eu\n0.750000 0.750000 0.750000 Bi\n0.750000 0.250000 0.250000 Bi\n0.250000 0.750000 0.250000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.250000 0.250000 Sb\n0.250000 0.750000 0.750000 Sb\n0.750000 0.250000 0.750000 Sb\n0.750000 0.750000 0.250000 Sb\n0.209750 0.299757 0.480375 O\n0.209750 0.700243 0.519625 O\n0.790250 0.299757 0.519625 O\n0.790250 0.700243 0.480375 O\n0.299757 0.480375 0.209750 O\n0.700243 0.519625 0.209750 O\n0.299757 0.519625 0.790250 O\n0.700243 0.480375 0.790250 O\n0.480375 0.209750 0.299757 O\n0.519625 0.209750 0.700243 O\n0.519625 0.790250 0.299757 O\n0.480375 0.790250 0.700243 O\n0.290250 0.200243 0.019625 O\n0.290250 0.799757 0.980375 O\n0.709750 0.200243 0.980375 O\n0.709750 0.799757 0.019625 O\n0.200243 0.019625 0.290250 O\n0.799757 0.980375 0.290250 O\n0.200243 0.980375 0.709750 O\n0.799757 0.019625 0.709750 O\n0.019625 0.290250 0.200243 O\n0.980375 0.290250 0.799757 O\n0.980375 0.709750 0.200243 O\n0.019625 0.709750 0.799757 O\n",
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{
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"structure_string": "Co4 Cl2 O6\n1.0\n4.751203 -3.242349 0.000000\n4.751203 3.242349 0.000000\n2.538536 0.000000 5.161646\nCo Cl O\n4 2 6\ndirect\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.789597 0.789597 0.789597 Cl\n0.210403 0.210403 0.210403 Cl\n0.723242 0.334284 0.723242 O\n0.723242 0.723242 0.334284 O\n0.334284 0.723242 0.723242 O\n0.276758 0.665716 0.276758 O\n0.276758 0.276758 0.665716 O\n0.665716 0.276758 0.276758 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Co",
"Cl",
"O"
],
"chemical_system": "Cl-Co-O",
"density": 4.204160214408867,
"density_atomic": 0.0754570266736593,
"volume": 159.03091506505098,
"volume_molar": 7.980887964277846,
"formula_full": "Co4 Cl2 O6",
"formula_reduced": "Co2ClO3",
"formula_anonymous": "AB2C3",
"energy": -73.6161561,
"energy_per_atom": -6.134679675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.7141561,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.998765,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.519000Z",
"spacegroup": 166
},
{
"id": "mp-1025382",
"created_at": "2022-09-04T14:45:35.296121Z",
"structure_string": "Th2 Fe2 Si2 C1\n1.0\n1.997140 5.452607 0.000000\n-1.997140 5.452607 0.000000\n0.000000 4.535957 5.405588\nTh Fe Si C\n2 2 2 1\ndirect\n0.440735 0.440735 0.298348 Th\n0.559265 0.559265 0.701652 Th\n0.806076 0.806076 0.077135 Fe\n0.193924 0.193924 0.922865 Fe\n0.827921 0.827921 0.724810 Si\n0.172079 0.172079 0.275190 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Th",
"Fe",
"Si",
"C"
],
"chemical_system": "C-Fe-Si-Th",
"density": 9.082682446345963,
"density_atomic": 0.05945828736934788,
"volume": 117.72959346300752,
"volume_molar": 10.128345477882961,
"formula_full": "Th2 Fe2 Si2 C1",
"formula_reduced": "Th2Fe2Si2C",
"formula_anonymous": "AB2C2D2",
"energy": -56.10912725,
"energy_per_atom": -8.015589607142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.25112725,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015865,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.460000Z",
"spacegroup": 12
},
{
"id": "mp-1080353",
"created_at": "2022-09-04T14:45:35.133883Z",
"structure_string": "Ce6 Se12\n1.0\n5.534257 0.000000 0.000000\n-2.707457 8.764411 0.000000\n-0.059067 -3.898921 10.462744\nCe Se\n6 12\ndirect\n0.666181 0.844519 0.122880 Ce\n0.333819 0.155481 0.877120 Ce\n0.996441 0.508919 0.250456 Ce\n0.003559 0.491081 0.749544 Ce\n0.336969 0.187163 0.390894 Ce\n0.663031 0.812837 0.609106 Ce\n0.075454 0.174187 0.140240 Se\n0.924546 0.825813 0.859760 Se\n0.522694 0.557703 0.353815 Se\n0.477306 0.442297 0.646185 Se\n0.815577 0.140056 0.440206 Se\n0.184423 0.859944 0.559794 Se\n0.577137 0.174250 0.141124 Se\n0.422863 0.825750 0.858876 Se\n0.164922 0.841334 0.226182 Se\n0.835078 0.158666 0.773818 Se\n0.744791 0.499782 0.999611 Se\n0.255209 0.500218 0.000389 Se\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 5.851152485694201,
"density_atomic": 0.03546866541886014,
"volume": 507.49019697901196,
"volume_molar": 16.978763336265203,
"formula_full": "Ce6 Se12",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -110.40607779,
"energy_per_atom": -6.133670988333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -104.74207779,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.1657937,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.437000Z",
"spacegroup": 2
}
]
}