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{
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{
"id": "mp-2920",
"created_at": "2022-09-04T14:44:12.800714Z",
"structure_string": "La2 Al2 O6\n1.0\n4.665399 -2.705700 0.000000\n4.665399 2.705700 0.000000\n3.096226 0.000000 4.415897\nLa Al O\n2 2 6\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.250000 0.789219 0.710781 O\n0.710781 0.250000 0.789219 O\n0.789219 0.710781 0.250000 O\n0.750000 0.210781 0.289219 O\n0.210781 0.289219 0.750000 O\n0.289219 0.750000 0.210781 O\n",
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],
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"volume": 111.48523772318231,
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"formula_full": "La2 Al2 O6",
"formula_reduced": "LaAlO3",
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{
"id": "mp-1216242",
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"structure_string": "W4 N6\n1.0\n4.336413 2.517834 0.000000\n-4.336413 2.517834 0.000000\n0.000000 1.697570 5.105382\nW N\n4 6\ndirect\n0.331049 0.993920 0.008374 W\n0.677052 0.677052 0.984279 W\n0.993920 0.331049 0.008374 W\n0.491165 0.491165 0.523023 W\n0.092507 0.092507 0.749837 N\n0.412313 0.746218 0.747611 N\n0.746218 0.412313 0.747611 N\n0.264280 0.580370 0.250481 N\n0.903789 0.903789 0.251929 N\n0.580370 0.264280 0.250481 N\n",
"nsites": 10,
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"elements": [
"W",
"N"
],
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"density": 12.20475857711213,
"density_atomic": 0.08969826236140309,
"volume": 111.48487982642317,
"volume_molar": 6.713776389264047,
"formula_full": "W4 N6",
"formula_reduced": "W2N3",
"formula_anonymous": "A2B3",
"energy": -108.32267994999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:44.926000Z",
"spacegroup": 8
},
{
"id": "mp-1080080",
"created_at": "2022-09-04T14:40:29.663029Z",
"structure_string": "La2 Al2 O6\n1.0\n-2.694150 2.694150 3.839819\n2.694150 -2.694150 3.839819\n2.694150 2.694150 -3.839819\nLa Al O\n2 2 6\ndirect\n0.750000 0.250000 0.500000 La\n0.250000 0.750000 0.500000 La\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.779015 0.279015 0.058030 O\n0.220985 0.720985 0.941970 O\n0.279015 0.220985 0.500000 O\n0.720985 0.779015 0.500000 O\n0.750000 0.750000 0.000000 O\n0.250000 0.250000 0.000000 O\n",
"nsites": 10,
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"elements": [
"La",
"Al",
"O"
],
"chemical_system": "Al-La-O",
"density": 6.371556760804746,
"density_atomic": 0.08969860968486773,
"volume": 111.48444814398292,
"volume_molar": 6.713750392739859,
"formula_full": "La2 Al2 O6",
"formula_reduced": "LaAlO3",
"formula_anonymous": "ABC3",
"energy": -84.26382429,
"energy_per_atom": -8.426382429,
"energy_above_hull": null,
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"energy_uncorrected": -80.14182429,
"band_gap": 3.5192999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.81e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.366000Z",
"spacegroup": 140
},
{
"id": "mp-1247192",
"created_at": "2022-09-04T14:39:20.438148Z",
"structure_string": "Mn16 Al16 N32\n1.0\n5.191256 0.000000 0.000000\n0.000000 10.622424 0.000000\n0.000000 0.000000 12.938855\nMn Al N\n16 16 32\ndirect\n0.658035 0.952619 0.441116 Mn\n0.158035 0.547381 0.558884 Mn\n0.341965 0.452619 0.058884 Mn\n0.841965 0.047381 0.941116 Mn\n0.341965 0.047381 0.558884 Mn\n0.841965 0.452619 0.441116 Mn\n0.658035 0.547381 0.941116 Mn\n0.158035 0.952619 0.058884 Mn\n0.809344 0.294239 0.306578 Mn\n0.309344 0.205761 0.693422 Mn\n0.190656 0.794239 0.193422 Mn\n0.690656 0.705761 0.806578 Mn\n0.190656 0.705761 0.693422 Mn\n0.690656 0.794239 0.306578 Mn\n0.809344 0.205761 0.806578 Mn\n0.309344 0.294239 0.193422 Mn\n0.630118 0.038642 0.185334 Al\n0.130118 0.461358 0.814666 Al\n0.369882 0.538642 0.314666 Al\n0.869882 0.961358 0.685334 Al\n0.369882 0.961358 0.814666 Al\n0.869882 0.538642 0.185334 Al\n0.630118 0.461358 0.685334 Al\n0.130118 0.038642 0.314666 Al\n0.808250 0.290971 0.063996 Al\n0.308250 0.209029 0.936004 Al\n0.191750 0.790971 0.436004 Al\n0.691750 0.709029 0.563996 Al\n0.191750 0.709029 0.936004 Al\n0.691750 0.790971 0.063996 Al\n0.808250 0.209029 0.563996 Al\n0.308250 0.290971 0.436004 Al\n0.709061 0.475030 0.305453 N\n0.209061 0.024970 0.694547 N\n0.290939 0.975030 0.194547 N\n0.790939 0.524970 0.805453 N\n0.290939 0.524970 0.694547 N\n0.790939 0.975030 0.305453 N\n0.709061 0.024970 0.805453 N\n0.209061 0.475030 0.194547 N\n0.673741 0.289425 0.445795 N\n0.173741 0.210575 0.554205 N\n0.326259 0.789425 0.054205 N\n0.826259 0.710575 0.945795 N\n0.326259 0.710575 0.554205 N\n0.826259 0.789425 0.445795 N\n0.673741 0.210575 0.945795 N\n0.173741 0.289425 0.054205 N\n0.707436 0.464104 0.069388 N\n0.207436 0.035896 0.930612 N\n0.292564 0.964104 0.430612 N\n0.792564 0.535896 0.569388 N\n0.292564 0.535896 0.930612 N\n0.792564 0.964104 0.069388 N\n0.707436 0.035896 0.569388 N\n0.207436 0.464104 0.430612 N\n0.652340 0.215054 0.181579 N\n0.152340 0.284946 0.818421 N\n0.347660 0.715054 0.318421 N\n0.847660 0.784946 0.681579 N\n0.347660 0.784946 0.818421 N\n0.847660 0.715054 0.181579 N\n0.652340 0.284946 0.681579 N\n0.152340 0.215054 0.318421 N\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Mn",
"Al",
"N"
],
"chemical_system": "Al-Mn-N",
"density": 4.093597799602887,
"density_atomic": 0.08969909253897167,
"volume": 713.4966273175378,
"volume_molar": 6.713714252330427,
"formula_full": "Mn16 Al16 N32",
"formula_reduced": "MnAlN2",
"formula_anonymous": "ABC2",
"energy": -522.70893498,
"energy_per_atom": -8.1673271090625,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -511.15693498,
"band_gap": 0.1150999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0045851,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.124000Z",
"spacegroup": 61
},
{
"id": "mp-1236324",
"created_at": "2022-09-04T14:41:49.228944Z",
"structure_string": "Li1 Fe8 O12 F4\n1.0\n-0.000171 0.000236 -5.970384\n4.624056 4.505632 -0.000050\n5.181310 -5.047020 2.985595\nLi Fe O F\n1 8 12 4\ndirect\n0.917644 0.250020 0.250001 Li\n0.505837 0.997968 0.995223 Fe\n0.000400 0.994883 0.991245 Fe\n0.727366 0.506724 0.943345 Fe\n0.261072 0.496091 0.008460 Fe\n0.502513 0.003892 0.491512 Fe\n0.034028 0.993292 0.556722 Fe\n0.760493 0.502017 0.504798 Fe\n0.259225 0.505110 0.508786 Fe\n0.834989 0.983137 0.154247 O\n0.522422 0.306992 0.015574 O\n0.007522 0.305926 0.018564 O\n0.493094 0.693147 0.981211 O\n0.756815 0.193004 0.484477 O\n0.238939 0.194088 0.481408 O\n0.000982 0.691819 0.981079 O\n0.169391 0.016536 0.824358 O\n0.930639 0.516867 0.345756 O\n0.595008 0.483420 0.675647 O\n0.761838 0.806805 0.518758 O\n0.269865 0.808186 0.518890 O\n0.353963 0.986781 0.196613 F\n0.650598 0.018938 0.789556 F\n0.407193 0.513265 0.303299 F\n0.111081 0.481092 0.710471 F\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 4.299796688258829,
"density_atomic": 0.08969943373600474,
"volume": 278.7085598954586,
"volume_molar": 6.713688714829372,
"formula_full": "Li1 Fe8 O12 F4",
"formula_reduced": "LiFe8(O3F)4",
"formula_anonymous": "AB4C8D12",
"energy": -179.87727289000003,
"energy_per_atom": -7.195090915600002,
"energy_above_hull": null,
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"energy_uncorrected": -151.73727289,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.859000Z",
"spacegroup": 5
},
{
"id": "mp-1049231",
"created_at": "2022-09-04T14:42:15.999378Z",
"structure_string": "La2 Mn2 Zn2 Cr2 O12\n1.0\n5.453568 0.000000 0.000000\n0.000000 5.334659 0.000000\n0.000000 5.303240 7.663825\nLa Mn Zn Cr O\n2 2 2 2 12\ndirect\n0.218072 0.741658 0.250214 La\n0.781928 0.741658 0.750214 La\n0.254734 0.500506 0.000067 Mn\n0.745266 0.500506 0.500067 Mn\n0.709386 0.264558 0.252560 Zn\n0.290614 0.264558 0.752560 Zn\n0.251410 0.000443 0.501285 Cr\n0.748590 0.000443 0.001285 Cr\n0.701988 0.178933 0.744738 O\n0.470824 0.723194 0.049641 O\n0.479713 0.335541 0.445222 O\n0.951451 0.629286 0.057599 O\n0.943520 0.254965 0.443543 O\n0.230342 0.870919 0.755132 O\n0.298012 0.178933 0.244738 O\n0.529176 0.723194 0.549641 O\n0.520287 0.335541 0.945222 O\n0.048549 0.629286 0.557599 O\n0.056480 0.254965 0.943543 O\n0.769658 0.870919 0.255132 O\n",
"nsites": 20,
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"elements": [
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"Mn",
"Zn",
"Cr",
"O"
],
"chemical_system": "Cr-La-Mn-O-Zn",
"density": 6.065992852442206,
"density_atomic": 0.08970094531220953,
"volume": 222.96309063844086,
"volume_molar": 6.713575580546645,
"formula_full": "La2 Mn2 Zn2 Cr2 O12",
"formula_reduced": "LaMnZnCrO6",
"formula_anonymous": "ABCDE6",
"energy": -157.64918599,
"energy_per_atom": -7.882459299500001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:42.487000Z",
"spacegroup": 7
},
{
"id": "mp-1256333",
"created_at": "2022-09-04T14:48:27.223320Z",
"structure_string": "Al20 Cu12 Si24 O84 F24\n1.0\n14.570602 0.000201 -0.000101\n0.000156 8.924857 -0.000015\n-0.000084 -0.000029 14.059321\nAl Cu Si O F\n20 12 24 84 24\ndirect\n0.197269 0.379391 0.952974 Al\n0.532428 0.365890 0.952562 Al\n0.863685 0.372985 0.952804 Al\n0.300891 0.865936 0.547444 Al\n0.636052 0.879384 0.547037 Al\n0.969641 0.872980 0.547201 Al\n0.037267 0.143085 0.453384 Al\n0.360961 0.140261 0.455692 Al\n0.296053 0.856906 0.953399 Al\n0.972379 0.859754 0.955685 Al\n0.472382 0.640249 0.044301 Al\n0.796063 0.643128 0.046594 Al\n0.136067 0.620616 0.452973 Al\n0.469653 0.627017 0.452814 Al\n0.800906 0.634102 0.452554 Al\n0.032430 0.134086 0.047441 Al\n0.363684 0.127016 0.047209 Al\n0.697284 0.120609 0.047033 Al\n0.537282 0.356868 0.546616 Al\n0.860952 0.359749 0.544293 Al\n0.285267 0.842621 0.748959 Cu\n0.616135 0.845046 0.752407 Cu\n0.953492 0.850066 0.750882 Cu\n0.116198 0.654905 0.247610 Cu\n0.453488 0.649850 0.249132 Cu\n0.785312 0.657426 0.251034 Cu\n0.217137 0.345119 0.747608 Cu\n0.548048 0.342520 0.751051 Cu\n0.879862 0.350140 0.749134 Cu\n0.048044 0.157397 0.248951 Cu\n0.379848 0.149930 0.250879 Cu\n0.717192 0.154926 0.252385 Cu\n0.032091 0.553257 0.849494 Si\n0.367329 0.553169 0.851310 Si\n0.696590 0.559645 0.851223 Si\n0.137152 0.054514 0.851674 Si\n0.468633 0.050592 0.852014 Si\n0.808706 0.056920 0.856682 Si\n0.196164 0.945513 0.351677 Si\n0.524631 0.943079 0.356686 Si\n0.864682 0.949392 0.352002 Si\n0.301249 0.446750 0.349503 Si\n0.636752 0.440308 0.351226 Si\n0.966001 0.446832 0.351306 Si\n0.308722 0.443108 0.143317 Si\n0.637184 0.445538 0.148312 Si\n0.968669 0.449386 0.147988 Si\n0.136718 0.059770 0.648765 Si\n0.465972 0.053167 0.648694 Si\n0.801224 0.053280 0.650516 Si\n0.196597 0.940259 0.148773 Si\n0.532116 0.946718 0.150512 Si\n0.867359 0.946829 0.148684 Si\n0.024619 0.556893 0.643309 Si\n0.364661 0.550630 0.647989 Si\n0.696152 0.554452 0.648311 Si\n0.257676 0.481508 0.243793 O\n0.586561 0.490585 0.249365 O\n0.912486 0.479155 0.249622 O\n0.172435 0.763543 0.348017 O\n0.504306 0.757146 0.350586 O\n0.844306 0.761290 0.352072 O\n0.009394 0.738330 0.850108 O\n0.343076 0.736445 0.849951 O\n0.675664 0.738297 0.845191 O\n0.329060 0.257169 0.149428 O\n0.660926 0.263571 0.151987 O\n0.989048 0.261272 0.147934 O\n0.096918 0.038647 0.349877 O\n0.425264 0.036663 0.354178 O\n0.763222 0.022057 0.340349 O\n0.062032 0.546500 0.350157 O\n0.403643 0.534662 0.350652 O\n0.733854 0.542367 0.352364 O\n0.233824 0.957706 0.647631 O\n0.561997 0.953474 0.649860 O\n0.903607 0.965338 0.649363 O\n0.070132 0.522037 0.159639 O\n0.408092 0.536682 0.145819 O\n0.736414 0.538698 0.150088 O\n0.099490 0.042331 0.147633 O\n0.429725 0.034645 0.149363 O\n0.771330 0.046509 0.149847 O\n0.157614 0.238387 0.654782 O\n0.490207 0.236427 0.650045 O\n0.823934 0.238336 0.649873 O\n0.323957 0.261679 0.350118 O\n0.657664 0.261691 0.345190 O\n0.990242 0.263546 0.349934 O\n0.263099 0.985793 0.442290 O\n0.580062 0.974792 0.450810 O\n0.932626 0.992665 0.441586 O\n0.068378 0.014305 0.560006 O\n0.399755 0.007289 0.558876 O\n0.735856 0.992498 0.570326 O\n0.271303 0.453494 0.850154 O\n0.599496 0.457610 0.852380 O\n0.929700 0.465343 0.850639 O\n0.264939 0.985707 0.060016 O\n0.597484 0.007494 0.070325 O\n0.933566 0.992725 0.058866 O\n0.097462 0.492508 0.929693 O\n0.433556 0.507267 0.941121 O\n0.764934 0.514299 0.939993 O\n0.246793 0.990541 0.250630 O\n0.575698 0.981453 0.256220 O\n0.920873 0.979133 0.250371 O\n0.253268 0.474786 0.049199 O\n0.570236 0.485772 0.057699 O\n0.900714 0.492656 0.058411 O\n0.235877 0.507508 0.429697 O\n0.568415 0.485689 0.440005 O\n0.899780 0.492725 0.441120 O\n0.080072 0.525211 0.549194 O\n0.432625 0.507346 0.558420 O\n0.763099 0.514218 0.557697 O\n0.075667 0.518494 0.743787 O\n0.420841 0.520853 0.749625 O\n0.746781 0.509402 0.749364 O\n0.263188 0.478005 0.659636 O\n0.596924 0.461308 0.650102 O\n0.925251 0.463315 0.645811 O\n0.070218 0.014237 0.942285 O\n0.400686 0.007323 0.941590 O\n0.753275 0.025214 0.950804 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