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{
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{
"id": "mp-1185887",
"created_at": "2022-09-04T14:46:13.005342Z",
"structure_string": "Mg1 Hg5\n1.0\n3.037677 -5.261411 0.000000\n3.037677 5.261411 0.000000\n0.000000 0.000000 4.856729\nMg Hg\n1 5\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.689762 0.500000 Hg\n0.689762 0.000000 0.500000 Hg\n0.310238 0.310238 0.500000 Hg\n0.666667 0.333333 0.000000 Hg\n0.333333 0.666667 0.000000 Hg\n",
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{
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"formula_full": "Sr8 Si8 O24",
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{
"id": "mp-37214",
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"structure_string": "Mn1 Pb1 O3\n1.0\n3.914633 0.000000 0.000000\n0.000000 3.914633 0.000000\n0.000000 0.000000 3.914633\nMn Pb O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Pb\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-1204734",
"created_at": "2022-09-04T14:46:13.004870Z",
"structure_string": "V4 Pb4 Se4 O22\n1.0\n6.994370 0.000000 0.000000\n-0.689493 7.278281 0.000000\n-0.685829 -1.195785 9.969699\nV Pb Se O\n4 4 4 22\ndirect\n0.654900 0.161060 0.449099 V\n0.345100 0.838940 0.550901 V\n0.335876 0.942508 0.247304 V\n0.664124 0.057492 0.752696 V\n0.821269 0.853833 0.106884 Pb\n0.178731 0.146167 0.893116 Pb\n0.135883 0.452326 0.249671 Pb\n0.864117 0.547674 0.750329 Pb\n0.668388 0.338551 0.045865 Se\n0.331612 0.661449 0.954135 Se\n0.658740 0.596791 0.399180 Se\n0.341260 0.403209 0.600820 Se\n0.882784 0.248510 0.077058 O\n0.117216 0.751490 0.922942 O\n0.733307 0.529160 0.961561 O\n0.266693 0.470840 0.038439 O\n0.549351 0.180217 0.910513 O\n0.450649 0.819783 0.089487 O\n0.445933 0.700450 0.369440 O\n0.554067 0.299550 0.630560 O\n0.768150 0.604557 0.253275 O\n0.231850 0.395443 0.746725 O\n0.536748 0.370111 0.373987 O\n0.463252 0.629889 0.626013 O\n0.876876 0.265917 0.469374 O\n0.123124 0.734083 0.530626 O\n0.632947 0.024526 0.291423 O\n0.367053 0.975474 0.708577 O\n0.133268 0.783492 0.226004 O\n0.866732 0.216508 0.773996 O\n0.260375 0.123259 0.176319 O\n0.739625 0.876741 0.823681 O\n0.336820 0.024215 0.432529 O\n0.663180 0.975785 0.567471 O\n",
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"formula_full": "V4 Pb4 Se4 O22",
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{
"id": "mp-1019552",
"created_at": "2022-09-04T14:46:13.005457Z",
"structure_string": "Ca16 Si17 N34\n1.0\n0.000000 7.550411 7.550411\n7.550411 0.000000 7.550411\n7.550411 7.550411 0.000000\nCa Si N\n16 17 34\ndirect\n0.711043 0.288957 0.711043 Ca\n0.288957 0.711043 0.711043 Ca\n0.288957 0.288957 0.711043 Ca\n0.288957 0.711043 0.288957 Ca\n0.711043 0.711043 0.288957 Ca\n0.711043 0.288957 0.288957 Ca\n0.503209 0.503209 0.996791 Ca\n0.996791 0.503209 0.996791 Ca\n0.503209 0.996791 0.996791 Ca\n0.996791 0.996791 0.503209 Ca\n0.503209 0.996791 0.503209 Ca\n0.996791 0.503209 0.503209 Ca\n0.076918 0.076918 0.076918 Ca\n0.769246 0.076918 0.076918 Ca\n0.076918 0.769246 0.076918 Ca\n0.076918 0.076918 0.769246 Ca\n0.500000 0.500000 0.500000 Si\n0.365282 0.365282 0.904155 Si\n0.365282 0.904155 0.365282 Si\n0.904155 0.365282 0.365282 Si\n0.365282 0.365282 0.365282 Si\n0.180522 0.458434 0.180522 Si\n0.180522 0.180522 0.180522 Si\n0.458434 0.180522 0.180522 Si\n0.180522 0.180522 0.458434 Si\n0.863309 0.410073 0.863309 Si\n0.863309 0.863309 0.863309 Si\n0.410073 0.863309 0.863309 Si\n0.863309 0.863309 0.410073 Si\n0.677718 0.677718 0.966846 Si\n0.677718 0.966846 0.677718 Si\n0.966846 0.677718 0.677718 Si\n0.677718 0.677718 0.677718 Si\n0.431898 0.431898 0.704306 N\n0.431898 0.704306 0.431898 N\n0.704306 0.431898 0.431898 N\n0.431898 0.431898 0.431898 N\n0.250621 0.517467 0.981291 N\n0.250621 0.250621 0.981291 N\n0.517467 0.250621 0.981291 N\n0.250621 0.981291 0.517467 N\n0.517467 0.981291 0.250621 N\n0.250621 0.981291 0.250621 N\n0.981291 0.250621 0.250621 N\n0.981291 0.517467 0.250621 N\n0.981291 0.250621 0.517467 N\n0.517467 0.250621 0.250621 N\n0.250621 0.250621 0.517467 N\n0.250621 0.517467 0.250621 N\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n0.749837 0.481256 0.019069 N\n0.749837 0.749837 0.019069 N\n0.481256 0.749837 0.019069 N\n0.749837 0.019069 0.481256 N\n0.481256 0.019069 0.749837 N\n0.749837 0.019069 0.749837 N\n0.019069 0.749837 0.749837 N\n0.019069 0.481256 0.749837 N\n0.019069 0.749837 0.481256 N\n0.481256 0.749837 0.749837 N\n0.749837 0.749837 0.481256 N\n0.749837 0.481256 0.749837 N\n0.927144 0.218569 0.927144 N\n0.927144 0.927144 0.927144 N\n0.218569 0.927144 0.927144 N\n0.927144 0.927144 0.218569 N\n",
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"formula_full": "Ca16 Si17 N34",
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{
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{
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"structure_string": "Ba8 Pr4 Ti4 O24\n1.0\n8.641927 0.000000 -0.000000\n0.000000 8.641927 -0.000000\n0.000000 0.000000 8.641927\nBa Pr Ti O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n-0.000000 0.000000 0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Pr\n0.750000 0.250000 0.250000 Pr\n0.250000 0.750000 0.250000 Pr\n0.250000 0.250000 0.750000 Pr\n0.250000 0.250000 0.250000 Ti\n0.250000 0.750000 0.750000 Ti\n0.750000 0.250000 0.750000 Ti\n0.750000 0.750000 0.250000 Ti\n0.238762 0.261894 0.478967 O\n0.238762 0.738106 0.521033 O\n0.761238 0.261894 0.521033 O\n0.761238 0.738106 0.478967 O\n0.261894 0.478967 0.238762 O\n0.738106 0.521033 0.238762 O\n0.261894 0.521033 0.761238 O\n0.738106 0.478967 0.761238 O\n0.478967 0.238762 0.261894 O\n0.521033 0.238762 0.738106 O\n0.521033 0.761238 0.261894 O\n0.478967 0.761238 0.738106 O\n0.261238 0.238106 0.021033 O\n0.261238 0.761894 0.978967 O\n0.738762 0.238106 0.978967 O\n0.738762 0.761894 0.021033 O\n0.238106 0.021033 0.261238 O\n0.761894 0.978967 0.261238 O\n0.238106 0.978967 0.738762 O\n0.761894 0.021033 0.738762 O\n0.021033 0.261238 0.238106 O\n0.978967 0.261238 0.761894 O\n0.978967 0.738762 0.238106 O\n0.021033 0.738762 0.761894 O\n",
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{
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{
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"structure_string": "La2 Mg12 Fe2\n1.0\n5.013484 0.000000 0.000000\n0.000000 5.810659 0.000000\n0.000000 0.000000 12.452563\nLa Mg Fe\n2 12 2\ndirect\n0.500000 0.500000 0.186824 La\n0.500000 0.000000 0.686824 La\n0.500000 0.252717 0.437302 Mg\n0.500000 0.747283 0.437302 Mg\n0.000000 0.760853 0.077121 Mg\n0.000000 0.239147 0.077121 Mg\n0.000000 0.000000 0.291741 Mg\n0.000000 0.500000 0.350832 Mg\n0.500000 0.752717 0.937302 Mg\n0.500000 0.247283 0.937302 Mg\n0.000000 0.260853 0.577121 Mg\n0.000000 0.739147 0.577121 Mg\n0.000000 0.500000 0.791741 Mg\n0.000000 0.000000 0.850832 Mg\n0.500000 0.000000 0.141752 Fe\n0.500000 0.500000 0.641752 Fe\n",
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"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n6.275990 5.246699 0.000000\n-6.275990 5.246699 0.000000\n0.000000 4.921102 9.050631\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.761050 0.471072 0.756504 Na\n0.471072 0.761050 0.756504 Na\n0.508211 0.758485 0.233865 Na\n0.758485 0.508211 0.233865 Na\n0.943959 0.943959 0.654609 Mn\n0.428069 0.428069 0.660903 Mn\n0.562339 0.062768 0.343193 Mn\n0.062768 0.562339 0.343193 Mn\n0.200025 0.702296 0.568291 P\n0.702296 0.200025 0.568291 P\n0.301353 0.301353 0.428044 P\n0.795947 0.795947 0.436065 P\n0.780458 0.780458 0.918594 C\n0.275512 0.275512 0.927903 C\n0.729474 0.216491 0.077966 C\n0.216491 0.729474 0.077966 C\n0.299645 0.812736 0.944484 O\n0.812736 0.299645 0.944484 O\n0.420768 0.420768 0.859697 O\n0.921012 0.921012 0.857899 O\n0.736837 0.736837 0.816397 O\n0.229745 0.229745 0.828693 O\n0.280862 0.589574 0.668899 O\n0.082613 0.776989 0.670751 O\n0.776989 0.082613 0.670751 O\n0.589574 0.280862 0.668899 O\n0.153076 0.153076 0.566200 O\n0.579487 0.075871 0.524926 O\n0.075871 0.579487 0.524926 O\n0.649093 0.649093 0.580450 O\n0.348431 0.849159 0.426757 O\n0.424915 0.424915 0.473132 O\n0.918421 0.918421 0.478535 O\n0.849159 0.348431 0.426757 O\n0.232478 0.427360 0.325124 O\n0.427360 0.232478 0.325124 O\n0.709686 0.901595 0.335980 O\n0.901595 0.709686 0.335980 O\n0.770770 0.258797 0.180950 O\n0.258797 0.770770 0.180950 O\n0.585333 0.075064 0.141047 O\n0.075064 0.585333 0.141047 O\n0.694885 0.694885 0.053848 O\n0.197285 0.197285 0.061557 O\n",
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"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:26.194000Z",
"spacegroup": 8
},
{
"id": "mp-1102225",
"created_at": "2022-09-04T14:46:13.019331Z",
"structure_string": "Pb4 Br4 O4\n1.0\n3.967475 0.000000 0.000000\n0.000000 7.173242 0.000000\n0.000000 0.000000 9.785178\nPb Br O\n4 4 4\ndirect\n0.250000 0.685470 0.429339 Pb\n0.250000 0.185470 0.070661 Pb\n0.750000 0.314530 0.570661 Pb\n0.750000 0.814530 0.929339 Pb\n0.250000 0.960560 0.673663 Br\n0.250000 0.460560 0.826337 Br\n0.750000 0.039440 0.326337 Br\n0.750000 0.539440 0.173663 Br\n0.250000 0.875863 0.030608 O\n0.250000 0.375863 0.469392 O\n0.750000 0.124137 0.969392 O\n0.750000 0.624137 0.530608 O\n",
"nsites": 12,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-O-Pb",
"density": 7.2293871876222076,
"density_atomic": 0.0430906290732272,
"volume": 278.4828223233289,
"volume_molar": 13.975522960609643,
"formula_full": "Pb4 Br4 O4",
"formula_reduced": "PbBrO",
"formula_anonymous": "ABC",
"energy": -51.70132142,
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"updated_at": "2021-11-28T01:37:24.609000Z",
"spacegroup": 62
},
{
"id": "mp-1101593",
"created_at": "2022-09-04T14:46:13.020917Z",
"structure_string": "Li2 Fe4 P6 O24\n1.0\n4.342934 7.443881 0.000000\n-4.342934 7.443881 0.000000\n0.000000 5.055381 7.109740\nLi Fe P O\n2 4 6 24\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.638955 0.140343 0.148697 Fe\n0.361045 0.859657 0.851303 Fe\n0.859657 0.361045 0.351303 Fe\n0.140343 0.638955 0.648697 Fe\n0.745246 0.550024 0.964950 P\n0.550024 0.745246 0.464950 P\n0.958444 0.041556 0.750000 P\n0.449976 0.254754 0.535050 P\n0.041556 0.958444 0.250000 P\n0.254754 0.449976 0.035050 P\n0.558202 0.904777 0.270325 O\n0.810412 0.526870 0.112500 O\n0.766500 0.062153 0.914789 O\n0.255867 0.415210 0.557901 O\n0.095223 0.441798 0.229675 O\n0.679727 0.385680 0.025040 O\n0.385680 0.679727 0.525040 O\n0.233500 0.937847 0.085211 O\n0.441798 0.095223 0.729675 O\n0.876798 0.990755 0.201989 O\n0.062153 0.766500 0.414789 O\n0.320273 0.614320 0.974960 O\n0.123202 0.009245 0.798011 O\n0.473130 0.189588 0.387500 O\n0.189588 0.473130 0.887500 O\n0.990755 0.876798 0.701989 O\n0.584790 0.744133 0.942099 O\n0.744133 0.584790 0.442099 O\n0.009245 0.123202 0.298011 O\n0.937847 0.233500 0.585211 O\n0.614320 0.320273 0.474960 O\n0.904777 0.558202 0.770325 O\n0.415210 0.255867 0.057901 O\n0.526870 0.810412 0.612500 O\n",
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"elements": [
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],
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"volume": 459.6913861634427,
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"formula_full": "Li2 Fe4 P6 O24",
"formula_reduced": "LiFe2(PO4)3",
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"updated_at": "2021-11-28T01:37:27.490000Z",
"spacegroup": 15
}
]
}