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{
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{
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{
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"structure_string": "Al8 P4 O32\n1.0\n7.775735 0.000000 0.000000\n0.000000 7.988331 0.000000\n0.000000 0.000000 10.030741\nAl P O\n8 4 32\ndirect\n0.966470 0.504716 0.701799 Al\n0.033530 0.004716 0.298201 Al\n0.466470 0.004716 0.798201 Al\n0.533530 0.504716 0.201799 Al\n0.847294 0.876756 0.854086 Al\n0.152706 0.376756 0.145914 Al\n0.347294 0.376756 0.645914 Al\n0.652706 0.876756 0.354086 Al\n0.813370 0.521879 0.983124 P\n0.186630 0.021879 0.016876 P\n0.313370 0.021879 0.516876 P\n0.686630 0.521879 0.483124 P\n0.791311 0.714467 0.977690 O\n0.208689 0.214467 0.022310 O\n0.291311 0.214467 0.522310 O\n0.708689 0.714467 0.477690 O\n0.661275 0.448359 0.061210 O\n0.338725 0.948359 0.938790 O\n0.161275 0.948359 0.438790 O\n0.838725 0.448359 0.561210 O\n0.818535 0.447456 0.840138 O\n0.181465 0.947456 0.159862 O\n0.318535 0.947456 0.659862 O\n0.681465 0.447456 0.340138 O\n0.984657 0.479706 0.050705 O\n0.015343 0.979706 0.949295 O\n0.484657 0.979706 0.449295 O\n0.515343 0.479706 0.550705 O\n0.964019 0.716510 0.760393 O\n0.035981 0.216510 0.239607 O\n0.464019 0.216510 0.739607 O\n0.535981 0.716510 0.260393 O\n0.672858 0.040240 0.901274 O\n0.327142 0.540240 0.098726 O\n0.172858 0.540240 0.598726 O\n0.827142 0.040240 0.401274 O\n0.637244 0.856298 0.755311 O\n0.362756 0.356298 0.244689 O\n0.137244 0.356298 0.744689 O\n0.862756 0.856298 0.255311 O\n0.865896 0.028013 0.707790 O\n0.134104 0.528013 0.292210 O\n0.365896 0.528013 0.792210 O\n0.634104 0.028013 0.207790 O\n",
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{
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"created_at": "2022-09-04T14:44:10.834563Z",
"structure_string": "Na2 Co4 O6\n1.0\n5.169165 3.040024 -0.000015\n-5.106149 2.930481 0.000010\n-0.000012 -0.000005 5.175985\nNa Co O\n2 4 6\ndirect\n0.327127 0.328479 0.993512 Na\n0.672877 0.671519 0.493513 Na\n0.326892 0.988398 0.517503 Co\n0.004304 0.673421 0.006053 Co\n0.995692 0.326578 0.506052 Co\n0.673108 0.011602 0.017503 Co\n0.043245 0.656708 0.380296 O\n0.329329 0.937139 0.900386 O\n0.277063 0.291799 0.463148 O\n0.722939 0.708200 0.963149 O\n0.670671 0.062863 0.400386 O\n0.956755 0.343294 0.880296 O\n",
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"formula_full": "Na2 Co4 O6",
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{
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"structure_string": "Ce2 Co2 Sb4\n1.0\n4.378233 0.000000 0.000000\n0.000000 4.378233 0.000000\n0.000000 0.000000 9.587211\nCe Co Sb\n2 2 4\ndirect\n0.750000 0.750000 0.733817 Ce\n0.250000 0.250000 0.266183 Ce\n0.250000 0.750000 0.500000 Co\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.000000 Sb\n0.750000 0.250000 0.000000 Sb\n0.750000 0.750000 0.358523 Sb\n0.250000 0.250000 0.641477 Sb\n",
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{
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"structure_string": "Mg4 Mn4 Si4 O20\n1.0\n3.205850 -0.010724 -4.161928\n2.897426 -6.297555 -0.012663\n-6.705215 -6.288550 -4.160827\nMg Mn Si O\n4 4 4 20\ndirect\n0.506299 0.905298 0.334718 Mg\n0.006333 0.405336 0.834749 Mg\n0.496522 0.079169 0.665077 Mg\n0.996547 0.579285 0.165111 Mg\n0.000989 0.993307 0.500252 Mn\n0.500345 0.993625 0.000223 Mn\n0.500892 0.493371 0.000262 Mn\n0.000439 0.493535 0.500277 Mn\n0.481389 0.583054 0.660481 Si\n0.981308 0.083076 0.160481 Si\n0.519785 0.403648 0.340194 Si\n0.019708 0.903677 0.840204 Si\n0.133426 0.198715 0.544619 O\n0.633406 0.698758 0.044605 O\n0.868541 0.788010 0.456035 O\n0.368529 0.288060 0.956019 O\n0.257316 0.454591 0.663003 O\n0.757173 0.954678 0.163004 O\n0.373291 0.821413 0.545070 O\n0.873266 0.321435 0.045073 O\n0.742685 0.533261 0.337690 O\n0.242512 0.033367 0.837685 O\n0.628974 0.165443 0.455612 O\n0.128957 0.665510 0.955623 O\n0.421198 0.389337 0.185866 O\n0.921278 0.889279 0.685871 O\n0.735293 0.044287 0.865446 O\n0.235437 0.544252 0.365513 O\n0.580760 0.597666 0.814596 O\n0.080849 0.097595 0.314617 O\n0.264846 0.941901 0.134774 O\n0.764973 0.441868 0.634835 O\n",
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{
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"Sb",
"O"
],
"chemical_system": "Ca-Fe-O-Sb",
"density": 4.8619888213575475,
"density_atomic": 0.08276740236636758,
"volume": 483.282051343609,
"volume_molar": 7.275981349931901,
"formula_full": "Ca8 Fe4 Sb4 O24",
"formula_reduced": "Ca2FeSbO6",
"formula_anonymous": "ABC2D6",
"energy": -287.01751939,
"energy_per_atom": -7.17543798475,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -261.50551939,
"band_gap": 2.1517,
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"is_magnetic": true,
"total_magnetization": 6.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.332000Z",
"spacegroup": 14
},
{
"id": "mp-27635",
"created_at": "2022-09-04T14:44:10.895984Z",
"structure_string": "Rb2 Sn1 I6\n1.0\n0.000000 5.926793 5.926793\n5.926793 0.000000 5.926793\n5.926793 5.926793 0.000000\nRb Sn I\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Sn\n0.244998 0.244998 0.755002 I\n0.244998 0.755002 0.755002 I\n0.755002 0.244998 0.244998 I\n0.244998 0.755002 0.244998 I\n0.755002 0.244998 0.755002 I\n0.755002 0.755002 0.244998 I\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Rb",
"Sn",
"I"
],
"chemical_system": "I-Rb-Sn",
"density": 4.191721926482639,
"density_atomic": 0.021614900264533898,
"volume": 416.3794368631604,
"volume_molar": 27.861061981772053,
"formula_full": "Rb2 Sn1 I6",
"formula_reduced": "Rb2SnI6",
"formula_anonymous": "AB2C6",
"energy": -25.15147165,
"energy_per_atom": -2.794607961111111,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -22.87747165,
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"updated_at": "2021-11-28T01:36:31.395000Z",
"spacegroup": 225
},
{
"id": "mp-1211477",
"created_at": "2022-09-04T14:44:09.132986Z",
"structure_string": "La12 As4 Br12\n1.0\n-6.106188 6.106188 6.106188\n6.106188 -6.106188 6.106188\n6.106188 6.106188 -6.106188\nLa As Br\n12 4 12\ndirect\n0.481624 0.490812 0.240812 La\n0.750000 0.240812 0.259188 La\n0.750000 0.009188 0.490812 La\n0.240812 0.481624 0.490812 La\n0.259188 0.750000 0.240812 La\n0.018376 0.259188 0.009188 La\n0.009188 0.018376 0.259188 La\n0.490812 0.750000 0.009188 La\n0.490812 0.240812 0.481624 La\n0.009188 0.490812 0.750000 La\n0.259188 0.009188 0.018376 La\n0.240812 0.259188 0.750000 La\n0.250000 0.250000 0.250000 As\n0.500000 0.000000 0.250000 As\n0.000000 0.250000 0.500000 As\n0.250000 0.500000 0.000000 As\n0.250000 0.754838 0.745162 Br\n0.509676 0.504838 0.754838 Br\n0.990324 0.745162 0.995162 Br\n0.745162 0.250000 0.754838 Br\n0.995162 0.990324 0.745162 Br\n0.250000 0.995162 0.504838 Br\n0.754838 0.509676 0.504838 Br\n0.504838 0.250000 0.995162 Br\n0.754838 0.745162 0.250000 Br\n0.745162 0.995162 0.990324 Br\n0.995162 0.504838 0.250000 Br\n0.504838 0.754838 0.509676 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"La",
"As",
"Br"
],
"chemical_system": "As-Br-La",
"density": 5.3341331816994915,
"density_atomic": 0.03074592233165812,
"volume": 910.6898696341684,
"volume_molar": 19.586794941582184,
"formula_full": "La12 As4 Br12",
"formula_reduced": "La3AsBr3",
"formula_anonymous": "AB3C3",
"energy": -151.79683383,
"energy_per_atom": -5.421315493928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -145.38883383,
"band_gap": 0.0,
"is_gap_direct": false,
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"total_magnetization": 0.0020125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.633000Z",
"spacegroup": 214
}
]
}