HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=1751",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=1749",
"results": [
{
"id": "mp-1189573",
"created_at": "2022-09-04T14:47:23.877561Z",
"structure_string": "Hf10 Ir6\n1.0\n3.986714 -6.905192 0.000000\n3.986714 6.905192 0.000000\n0.000000 0.000000 5.527256\nHf Ir\n10 6\ndirect\n0.666667 0.333333 0.000000 Hf\n0.333333 0.666667 0.000000 Hf\n0.333333 0.666667 0.500000 Hf\n0.666667 0.333333 0.500000 Hf\n0.759625 0.759625 0.750000 Hf\n0.240375 0.000000 0.750000 Hf\n0.000000 0.240375 0.750000 Hf\n0.240375 0.240375 0.250000 Hf\n0.759625 0.000000 0.250000 Hf\n0.000000 0.759625 0.250000 Hf\n0.399051 0.399051 0.750000 Ir\n0.600949 0.000000 0.750000 Ir\n0.000000 0.600949 0.750000 Ir\n0.600949 0.600949 0.250000 Ir\n0.399051 0.000000 0.250000 Ir\n0.000000 0.399051 0.250000 Ir\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Hf",
"Ir"
],
"chemical_system": "Hf-Ir",
"density": 16.03246616557024,
"density_atomic": 0.05257624520703042,
"volume": 304.31994405451576,
"volume_molar": 11.454109619822617,
"formula_full": "Hf10 Ir6",
"formula_reduced": "Hf5Ir3",
"formula_anonymous": "A3B5",
"energy": -165.51384138,
"energy_per_atom": -10.34461508625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.51384138,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0463295,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.782000Z",
"spacegroup": 193
},
{
"id": "mp-640389",
"created_at": "2022-09-04T14:47:23.624518Z",
"structure_string": "Cs8 Th4 P12 S36\n1.0\n12.555538 0.000000 0.000000\n-2.045380 12.450678 0.000000\n-2.776375 -5.781601 11.049410\nCs Th P S\n8 4 12 36\ndirect\n0.169626 0.228085 0.554011 Cs\n0.899482 0.431801 0.739392 Cs\n0.875928 0.145645 0.102926 Cs\n0.648656 0.074092 0.727176 Cs\n0.830374 0.771915 0.445989 Cs\n0.100518 0.568199 0.260608 Cs\n0.351344 0.925908 0.272824 Cs\n0.124072 0.854355 0.897074 Cs\n0.390354 0.714624 0.680018 Th\n0.609646 0.285376 0.319982 Th\n0.646380 0.678953 0.994977 Th\n0.353620 0.321047 0.005023 Th\n0.226478 0.869990 0.557432 P\n0.356340 0.364649 0.357425 P\n0.643660 0.635351 0.642575 P\n0.782141 0.453688 0.012864 P\n0.773522 0.130010 0.442568 P\n0.217859 0.546312 0.987136 P\n0.680545 0.416658 0.126985 P\n0.319455 0.583342 0.873015 P\n0.698662 0.968860 0.252626 P\n0.762943 0.797897 0.812013 P\n0.301338 0.031140 0.747374 P\n0.237057 0.202103 0.187987 P\n0.886084 0.350184 0.979875 S\n0.553070 0.710383 0.554306 S\n0.537120 0.561585 0.713379 S\n0.398845 0.181895 0.758011 S\n0.396824 0.955579 0.835495 S\n0.663943 0.432745 0.864264 S\n0.789763 0.443939 0.284799 S\n0.421213 0.471498 0.866227 S\n0.156986 0.733438 0.591961 S\n0.357260 0.137631 0.112273 S\n0.843014 0.266562 0.408039 S\n0.642740 0.862369 0.887727 S\n0.601155 0.818105 0.241989 S\n0.849312 0.636780 0.121236 S\n0.113916 0.649816 0.020125 S\n0.336057 0.567255 0.135736 S\n0.159474 0.274231 0.086933 S\n0.875793 0.099502 0.561746 S\n0.178474 0.084891 0.817955 S\n0.137261 0.088449 0.221080 S\n0.124207 0.900498 0.438254 S\n0.862739 0.911551 0.778920 S\n0.462880 0.438415 0.286621 S\n0.821526 0.915109 0.182045 S\n0.629545 0.169978 0.479376 S\n0.446930 0.289617 0.445694 S\n0.572016 0.246313 0.055545 S\n0.150688 0.363220 0.878764 S\n0.840526 0.725769 0.913067 S\n0.731591 0.530083 0.552364 S\n0.210237 0.556061 0.715201 S\n0.427984 0.753687 0.944455 S\n0.603176 0.044421 0.164505 S\n0.370455 0.830022 0.520624 S\n0.268409 0.469917 0.447636 S\n0.578787 0.528502 0.133773 S\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Cs",
"Th",
"P",
"S"
],
"chemical_system": "Cs-P-S-Th",
"density": 3.381473842959487,
"density_atomic": 0.034736322101156965,
"volume": 1727.2985846132967,
"volume_molar": 17.33672535181674,
"formula_full": "Cs8 Th4 P12 S36",
"formula_reduced": "Cs2Th(PS3)3",
"formula_anonymous": "AB2C3D9",
"energy": -324.43547262,
"energy_per_atom": -5.407257877,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.32747262,
"band_gap": 2.1804,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001666,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.961000Z",
"spacegroup": 2
},
{
"id": "mp-1191611",
"created_at": "2022-09-04T14:47:23.626514Z",
"structure_string": "Ti2 Cu2 O8 F12\n1.0\n8.672998 0.000000 0.000000\n0.000000 5.271574 0.000000\n0.000000 0.839183 6.993599\nTi Cu O F\n2 2 8 12\ndirect\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.378807 0.752797 0.423711 O\n0.878807 0.247203 0.076289 O\n0.621193 0.247203 0.576289 O\n0.121193 0.752797 0.923711 O\n0.665200 0.876839 0.388089 O\n0.165200 0.123161 0.111911 O\n0.334800 0.123161 0.611911 O\n0.834800 0.876839 0.888089 O\n0.957915 0.716872 0.276772 F\n0.457915 0.283128 0.223228 F\n0.042085 0.283128 0.723228 F\n0.542085 0.716872 0.776772 F\n0.349096 0.740048 0.070527 F\n0.849096 0.259952 0.429473 F\n0.650904 0.259952 0.929473 F\n0.150904 0.740048 0.570527 F\n0.649350 0.663946 0.136048 F\n0.149350 0.336054 0.363952 F\n0.350650 0.336054 0.863952 F\n0.850650 0.663946 0.636048 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ti",
"Cu",
"O",
"F"
],
"chemical_system": "Cu-F-O-Ti",
"density": 3.0058608279175534,
"density_atomic": 0.07505868666385904,
"volume": 319.74979934675656,
"volume_molar": 8.023242915199683,
"formula_full": "Ti2 Cu2 O8 F12",
"formula_reduced": "TiCu(O2F3)2",
"formula_anonymous": "ABC4D6",
"energy": -120.90788246000002,
"energy_per_atom": -5.037828435833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.86788246,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9985469,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.500000Z",
"spacegroup": 14
},
{
"id": "mp-758770",
"created_at": "2022-09-04T14:47:23.631237Z",
"structure_string": "Li4 Mg6 Ti12 O32\n1.0\n8.474083 0.000000 0.000000\n0.000000 8.478162 0.000000\n0.000000 0.038788 8.483075\nLi Mg Ti O\n4 6 12 32\ndirect\n0.624384 0.875166 0.626043 Li\n0.124384 0.124834 0.373957 Li\n0.502330 0.004612 0.248222 Li\n0.002330 0.995388 0.751778 Li\n0.495020 0.498375 0.743956 Mg\n0.247357 0.749772 0.505647 Mg\n0.747357 0.250228 0.494353 Mg\n0.995020 0.501625 0.256044 Mg\n0.755322 0.757781 0.002087 Mg\n0.255322 0.242219 0.997913 Mg\n0.868393 0.625164 0.633936 Ti\n0.115362 0.364032 0.631782 Ti\n0.373018 0.117358 0.615917 Ti\n0.873018 0.882642 0.384083 Ti\n0.615362 0.635968 0.368218 Ti\n0.368393 0.374836 0.366064 Ti\n0.136247 0.873431 0.130284 Ti\n0.879667 0.131771 0.116812 Ti\n0.625046 0.380777 0.115746 Ti\n0.125046 0.619223 0.884254 Ti\n0.379667 0.868229 0.883188 Ti\n0.636247 0.126569 0.869716 Ti\n0.611006 0.130873 0.644007 O\n0.372301 0.895390 0.638852 O\n0.110336 0.611581 0.637706 O\n0.140340 0.145016 0.627766 O\n0.896123 0.391730 0.607471 O\n0.361519 0.360960 0.612336 O\n0.645144 0.619992 0.610629 O\n0.877529 0.857629 0.603274 O\n0.377529 0.142371 0.396726 O\n0.145144 0.380008 0.389371 O\n0.861519 0.639040 0.387664 O\n0.396123 0.608270 0.392529 O\n0.640340 0.854984 0.372234 O\n0.610336 0.388419 0.362294 O\n0.872301 0.104610 0.361148 O\n0.111006 0.869127 0.355993 O\n0.392271 0.359536 0.146675 O\n0.642690 0.604279 0.140760 O\n0.887824 0.890208 0.139921 O\n0.857646 0.352128 0.142561 O\n0.105799 0.110664 0.121895 O\n0.640599 0.139583 0.108529 O\n0.353871 0.889993 0.108075 O\n0.107531 0.640646 0.104833 O\n0.607531 0.359354 0.895167 O\n0.853871 0.110007 0.891925 O\n0.140599 0.860417 0.891471 O\n0.605799 0.889336 0.878105 O\n0.357646 0.647872 0.857439 O\n0.387824 0.109792 0.860079 O\n0.142690 0.395721 0.859240 O\n0.892271 0.640464 0.853325 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Ti",
"O"
],
"chemical_system": "Li-Mg-O-Ti",
"density": 3.4329272851973145,
"density_atomic": 0.08860251079003478,
"volume": 609.463541365844,
"volume_molar": 6.796805989246657,
"formula_full": "Li4 Mg6 Ti12 O32",
"formula_reduced": "Li2Mg3Ti6O16",
"formula_anonymous": "A2B3C6D16",
"energy": -448.7273302,
"energy_per_atom": -8.309765374074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -426.7433302,
"band_gap": 3.1479,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005202,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.759000Z",
"spacegroup": 4
},
{
"id": "mp-1187045",
"created_at": "2022-09-04T14:47:23.632988Z",
"structure_string": "Sn3 Mo1\n1.0\n-2.249819 2.249819 4.426784\n2.249819 -2.249819 4.426784\n2.249819 2.249819 -4.426784\nSn Mo\n3 1\ndirect\n0.750000 0.250000 0.500000 Sn\n0.250000 0.750000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sn",
"Mo"
],
"chemical_system": "Mo-Sn",
"density": 8.37551077927053,
"density_atomic": 0.044628933454637455,
"volume": 89.62795411783148,
"volume_molar": 13.493803893210071,
"formula_full": "Sn3 Mo1",
"formula_reduced": "Sn3Mo",
"formula_anonymous": "AB3",
"energy": -20.71468465,
"energy_per_atom": -5.1786711625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.71468465,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0647886,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.237000Z",
"spacegroup": 139
},
{
"id": "mp-651682",
"created_at": "2022-09-04T14:47:23.637242Z",
"structure_string": "Cu6 B14 I2 O26\n1.0\n0.000000 6.069753 6.069753\n6.069753 0.000000 6.069753\n6.069753 6.069753 0.000000\nCu B I O\n6 14 2 26\ndirect\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.919510 0.919510 0.241470 B\n0.419510 0.419510 0.419510 B\n0.919510 0.919510 0.919510 B\n0.750000 0.250000 0.250000 B\n0.250000 0.750000 0.250000 B\n0.750000 0.750000 0.250000 B\n0.419510 0.419510 0.741470 B\n0.919510 0.241470 0.919510 B\n0.419510 0.741470 0.419510 B\n0.250000 0.750000 0.750000 B\n0.750000 0.250000 0.750000 B\n0.241470 0.919510 0.919510 B\n0.250000 0.250000 0.750000 B\n0.741470 0.419510 0.419510 B\n0.750000 0.750000 0.750000 I\n0.250000 0.250000 0.250000 I\n0.741297 0.295208 0.899116 O\n0.399116 0.241297 0.564379 O\n0.899116 0.295208 0.064379 O\n0.241297 0.564379 0.399116 O\n0.000000 0.000000 0.000000 O\n0.295208 0.064379 0.899116 O\n0.241297 0.795208 0.564379 O\n0.500000 0.500000 0.500000 O\n0.564379 0.795208 0.399116 O\n0.741297 0.064379 0.295208 O\n0.795208 0.241297 0.399116 O\n0.741297 0.899116 0.064379 O\n0.399116 0.795208 0.241297 O\n0.064379 0.295208 0.741297 O\n0.795208 0.564379 0.241297 O\n0.399116 0.564379 0.795208 O\n0.795208 0.399116 0.564379 O\n0.064379 0.899116 0.295208 O\n0.899116 0.741297 0.295208 O\n0.564379 0.399116 0.241297 O\n0.064379 0.741297 0.899116 O\n0.564379 0.241297 0.795208 O\n0.295208 0.741297 0.064379 O\n0.899116 0.064379 0.741297 O\n0.241297 0.399116 0.795208 O\n0.295208 0.899116 0.741297 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cu",
"B",
"I",
"O"
],
"chemical_system": "B-Cu-I-O",
"density": 4.464403543344904,
"density_atomic": 0.10732433010858919,
"volume": 447.2424840801177,
"volume_molar": 5.611160818713601,
"formula_full": "Cu6 B14 I2 O26",
"formula_reduced": "Cu3B7IO13",
"formula_anonymous": "AB3C7D13",
"energy": -357.72509219,
"energy_per_atom": -7.452606087291667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.10509219,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999075,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.108000Z",
"spacegroup": 219
},
{
"id": "mp-1227299",
"created_at": "2022-09-04T14:47:23.646105Z",
"structure_string": "Be1 Co2 Ge1\n1.0\n2.800148 0.000000 0.000000\n0.000000 2.800148 0.000000\n0.000000 0.000000 5.336652\nBe Co Ge\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.236993 Co\n0.500000 0.500000 0.763007 Co\n0.000000 0.000000 0.500000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Be",
"Co",
"Ge"
],
"chemical_system": "Be-Co-Ge",
"density": 7.917746063551354,
"density_atomic": 0.09559366997297868,
"volume": 41.84377481407162,
"volume_molar": 6.299727546502053,
"formula_full": "Be1 Co2 Ge1",
"formula_reduced": "BeCo2Ge",
"formula_anonymous": "ABC2",
"energy": -23.41825636,
"energy_per_atom": -5.85456409,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.41825636,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.902000Z",
"spacegroup": 123
},
{
"id": "mp-556630",
"created_at": "2022-09-04T14:47:23.650811Z",
"structure_string": "Rb2 Al2 As4 O14\n1.0\n6.355037 0.000000 0.000000\n-1.401934 6.282478 0.000000\n-2.035098 -1.481168 8.029026\nRb Al As O\n2 2 4 14\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.624133 0.315272 0.770545 Al\n0.375867 0.684728 0.229455 Al\n0.177772 0.472806 0.814477 As\n0.822228 0.527194 0.185523 As\n0.508118 0.757173 0.663080 As\n0.491882 0.242827 0.336920 As\n0.336467 0.290886 0.812784 O\n0.468730 0.254273 0.533999 O\n0.580761 0.012316 0.772017 O\n0.326431 0.379041 0.222373 O\n0.091198 0.677817 0.271360 O\n0.908802 0.322183 0.728640 O\n0.419239 0.987684 0.227983 O\n0.663533 0.709114 0.187216 O\n0.531270 0.745727 0.466001 O\n0.778064 0.360304 0.340088 O\n0.673569 0.620959 0.777628 O\n0.221936 0.639696 0.659912 O\n0.226018 0.646696 0.993957 O\n0.773982 0.353304 0.006043 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Rb",
"Al",
"As",
"O"
],
"chemical_system": "Al-As-O-Rb",
"density": 3.8776933809897347,
"density_atomic": 0.068629487645388,
"volume": 320.56191521748065,
"volume_molar": 8.774858980612974,
"formula_full": "Rb2 Al2 As4 O14",
"formula_reduced": "RbAlAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -146.10221058,
"energy_per_atom": -6.641009571818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.48421058,
"band_gap": 3.0281,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.65e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.490000Z",
"spacegroup": 2
},
{
"id": "mp-655586",
"created_at": "2022-09-04T14:47:23.672232Z",
"structure_string": "Na4 Cl4 O12\n1.0\n7.294636 0.000000 0.000000\n0.259847 7.297299 0.000000\n0.220545 0.275523 7.300439\nNa Cl O\n4 4 12\ndirect\n0.409342 0.536820 0.973878 Na\n0.476706 0.909833 0.538115 Na\n0.950196 0.451374 0.446658 Na\n0.042717 0.978786 0.901914 Na\n0.010290 0.699377 0.155553 Cl\n0.661040 0.512454 0.687257 Cl\n0.193443 0.162503 0.514903 Cl\n0.380640 0.879782 0.878392 Cl\n0.721830 0.100912 0.737252 O\n0.996455 0.361577 0.835429 O\n0.232295 0.214823 0.108730 O\n0.710233 0.118090 0.904955 O\n0.863576 0.832699 0.502744 O\n0.317913 0.607249 0.482805 O\n0.605348 0.898833 0.213708 O\n0.331350 0.499656 0.355564 O\n0.982083 0.806781 0.619908 O\n0.605530 0.729118 0.220727 O\n0.401946 0.213420 0.109864 O\n0.107065 0.485913 0.811644 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Cl",
"O"
],
"chemical_system": "Cl-Na-O",
"density": 1.8192951676294287,
"density_atomic": 0.05146538809890849,
"volume": 388.61069038405196,
"volume_molar": 11.701341391667697,
"formula_full": "Na4 Cl4 O12",
"formula_reduced": "NaClO3",
"formula_anonymous": "ABC3",
"energy": -84.20395653,
"energy_per_atom": -4.2101978265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.27195652999998,
"band_gap": 0.4266,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9999991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.902000Z",
"spacegroup": 1
},
{
"id": "mp-1036154",
"created_at": "2022-09-04T14:47:23.672351Z",
"structure_string": "Mg14 Mn1 Bi1 O16\n1.0\n8.741482 0.000000 0.000000\n0.000000 8.741482 0.000000\n0.000000 0.000000 4.456987\nMg Mn Bi O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.249166 0.000000 0.500000 Mg\n0.750834 0.000000 0.500000 Mg\n0.236314 0.500000 0.500000 Mg\n0.763686 0.500000 0.500000 Mg\n0.000000 0.249166 0.500000 Mg\n0.500000 0.236314 0.500000 Mg\n0.000000 0.750834 0.500000 Mg\n0.500000 0.763686 0.500000 Mg\n0.242689 0.242689 0.000000 Mg\n0.757311 0.242689 0.000000 Mg\n0.242689 0.757311 0.000000 Mg\n0.757311 0.757311 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Bi\n0.000000 0.254516 0.000000 O\n0.500000 0.230373 0.000000 O\n0.000000 0.745484 0.000000 O\n0.500000 0.769627 0.000000 O\n0.249740 0.249740 0.500000 O\n0.750260 0.249740 0.500000 O\n0.249740 0.750260 0.500000 O\n0.750260 0.750260 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.254516 0.000000 0.000000 O\n0.745484 0.000000 0.000000 O\n0.230373 0.500000 0.000000 O\n0.769627 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-Mn-O",
"density": 4.193979972845964,
"density_atomic": 0.09395901941700065,
"volume": 340.5740098029378,
"volume_molar": 6.409326956971597,
"formula_full": "Mg14 Mn1 Bi1 O16",
"formula_reduced": "Mg14MnBiO16",
"formula_anonymous": "ABC14D16",
"energy": -201.41125852,
"energy_per_atom": -6.29410182875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.75125852,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0692989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.345000Z",
"spacegroup": 123
},
{
"id": "mp-773046",
"created_at": "2022-09-04T14:47:23.676903Z",
"structure_string": "Mg4 Sc3 Si8 O24\n1.0\n8.979217 0.000000 0.000000\n0.000000 5.440185 0.000000\n0.000000 0.024867 9.450851\nMg Sc Si O\n4 3 8 24\ndirect\n0.271124 0.500000 0.000000 Mg\n0.763671 0.500000 0.500000 Mg\n0.397299 0.500000 0.500000 Mg\n0.235643 0.000000 0.500000 Mg\n0.883072 0.500000 0.000000 Sc\n0.088232 0.000000 0.000000 Sc\n0.594928 0.000000 0.500000 Sc\n0.411052 0.176971 0.794300 Si\n0.589203 0.677737 0.791949 Si\n0.913498 0.179387 0.705188 Si\n0.090919 0.674897 0.702848 Si\n0.913498 0.820613 0.294812 Si\n0.090919 0.325103 0.297152 Si\n0.589203 0.322263 0.208051 Si\n0.411052 0.823029 0.205700 Si\n0.920147 0.178571 0.875834 O\n0.099518 0.661421 0.876337 O\n0.752482 0.655444 0.855402 O\n0.254155 0.185654 0.879561 O\n0.506949 0.934660 0.842176 O\n0.478660 0.448460 0.849237 O\n0.983051 0.447941 0.644855 O\n0.018764 0.945791 0.649215 O\n0.757288 0.183301 0.618587 O\n0.246319 0.685589 0.617406 O\n0.590778 0.660316 0.616227 O\n0.402181 0.176298 0.619377 O\n0.590778 0.339684 0.383773 O\n0.402181 0.823702 0.380623 O\n0.757288 0.816699 0.381413 O\n0.246319 0.314411 0.382594 O\n0.983051 0.552059 0.355145 O\n0.018764 0.054209 0.350785 O\n0.506949 0.065340 0.157824 O\n0.478660 0.551540 0.150763 O\n0.752482 0.344556 0.144598 O\n0.254155 0.814346 0.120439 O\n0.920147 0.821429 0.124166 O\n0.099518 0.338579 0.123663 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Mg",
"Sc",
"Si",
"O"
],
"chemical_system": "Mg-O-Sc-Si",
"density": 3.0241039173820634,
"density_atomic": 0.08447759762583786,
"volume": 461.66085561211173,
"volume_molar": 7.128683733020956,
"formula_full": "Mg4 Sc3 Si8 O24",
"formula_reduced": "Mg4Sc3(SiO3)8",
"formula_anonymous": "A3B4C8D24",
"energy": -316.2739061,
"energy_per_atom": -8.109587335897436,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.7859061,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9603254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.188000Z",
"spacegroup": 3
},
{
"id": "mp-1224402",
"created_at": "2022-09-04T14:47:23.680309Z",
"structure_string": "Hf4 Al4 Mo4\n1.0\n2.640079 -4.612382 0.000000\n2.640079 4.612382 0.000000\n0.000000 0.000000 8.755835\nHf Al Mo\n4 4 4\ndirect\n0.334638 0.665362 0.186527 Hf\n0.670749 0.329251 0.315148 Hf\n0.670749 0.329251 0.684852 Hf\n0.334638 0.665362 0.813473 Hf\n0.996288 0.003712 0.249093 Al\n0.996288 0.003712 0.750907 Al\n0.829071 0.658873 0.000000 Al\n0.341127 0.170929 0.000000 Al\n0.830714 0.169286 0.000000 Mo\n0.170270 0.344139 0.500000 Mo\n0.655861 0.829730 0.500000 Mo\n0.169698 0.830302 0.500000 Mo\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Hf",
"Al",
"Mo"
],
"chemical_system": "Al-Hf-Mo",
"density": 9.38856477413813,
"density_atomic": 0.056274479954938464,
"volume": 213.24053122496994,
"volume_molar": 10.701370789782867,
"formula_full": "Hf4 Al4 Mo4",
"formula_reduced": "HfAlMo",
"formula_anonymous": "ABC",
"energy": -102.12740463,
"energy_per_atom": -8.5106170525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.12740463,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042624,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.606000Z",
"spacegroup": 38
}
]
}