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=-energy_per_atom&page=10171",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=10169",
"results": [
{
"id": "mp-1210138",
"created_at": "2022-09-04T14:41:49.090745Z",
"structure_string": "Na2 Nd2 C4 O12\n1.0\n5.169555 0.000000 0.000000\n0.000000 6.410230 0.000000\n0.000000 0.000000 7.152757\nNa Nd C O\n2 2 4 12\ndirect\n0.000000 0.482284 0.027794 Na\n0.000000 0.517716 0.527794 Na\n0.500000 0.129790 0.327958 Nd\n0.500000 0.870210 0.827958 Nd\n0.500000 0.580183 0.243201 C\n0.500000 0.419817 0.743201 C\n0.000000 0.036321 0.998560 C\n0.000000 0.963679 0.498560 C\n0.000000 0.141934 0.414469 O\n0.000000 0.858066 0.914469 O\n0.287444 0.483660 0.280247 O\n0.712557 0.516340 0.780247 O\n0.287444 0.516340 0.780247 O\n0.712557 0.483660 0.280247 O\n0.220758 0.125223 0.034347 O\n0.779242 0.874777 0.534347 O\n0.220758 0.874777 0.534347 O\n0.779242 0.125223 0.034347 O\n0.500000 0.234654 0.664830 O\n0.500000 0.765346 0.164830 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Na",
"Nd",
"C",
"O"
],
"chemical_system": "C-Na-Nd-O",
"density": 4.02474375933545,
"density_atomic": 0.08437810197863085,
"volume": 237.0283228824594,
"volume_molar": 7.137089622524497,
"formula_full": "Na2 Nd2 C4 O12",
"formula_reduced": "NaNd(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -158.98634123,
"energy_per_atom": -7.9493170614999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.74234123,
"band_gap": 4.6697,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.657000Z",
"spacegroup": 26
},
{
"id": "mp-1521691",
"created_at": "2022-09-04T14:39:32.704082Z",
"structure_string": "Na1 Pr1 Zr1 Fe1 O6\n1.0\n-0.000000 -3.997034 -3.997034\n3.997034 -0.000000 -3.997034\n3.997034 -3.997034 0.000000\nNa Pr Zr Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Zr\n0.000000 -0.000000 -0.000000 Fe\n0.757924 0.242076 0.242076 O\n0.242076 0.757924 0.757924 O\n0.757924 0.242076 0.757924 O\n0.242076 0.757924 0.242076 O\n0.757924 0.757924 0.242076 O\n0.242076 0.242076 0.757924 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Pr",
"Zr",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O-Pr-Zr",
"density": 5.291274684192699,
"density_atomic": 0.07829904711054463,
"volume": 127.71547507955928,
"volume_molar": 7.6912056815937815,
"formula_full": "Na1 Pr1 Zr1 Fe1 O6",
"formula_reduced": "NaPrZrFeO6",
"formula_anonymous": "ABCDE6",
"energy": -79.49343134,
"energy_per_atom": -7.949343134,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.11543134,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.717000Z",
"spacegroup": 216
},
{
"id": "mp-1216491",
"created_at": "2022-09-04T14:40:55.756816Z",
"structure_string": "V3 As2 O9\n1.0\n3.238402 4.450623 0.000000\n-3.238402 4.450623 0.000000\n0.000000 1.717126 6.308299\nV As O\n3 2 9\ndirect\n0.576876 0.576876 0.696108 V\n0.407577 0.407577 0.286915 V\n0.978955 0.978955 0.525978 V\n0.181834 0.181834 0.814187 As\n0.818140 0.818140 0.187387 As\n0.798313 0.798313 0.701917 O\n0.215072 0.215072 0.304141 O\n0.366813 0.366813 0.622629 O\n0.630070 0.630070 0.369581 O\n0.494421 0.494421 0.018421 O\n0.889821 0.271924 0.689129 O\n0.271924 0.889821 0.689129 O\n0.112307 0.728477 0.315239 O\n0.728477 0.112307 0.315239 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"V",
"As",
"O"
],
"chemical_system": "As-O-V",
"density": 4.078820214038775,
"density_atomic": 0.07698997936702671,
"volume": 181.84184636885254,
"volume_molar": 7.821979963510892,
"formula_full": "V3 As2 O9",
"formula_reduced": "V3As2O9",
"formula_anonymous": "A2B3C9",
"energy": -111.29087325,
"energy_per_atom": -7.9493480892857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.00787325,
"band_gap": 1.2701000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9995166,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.708000Z",
"spacegroup": 8
},
{
"id": "mp-1189006",
"created_at": "2022-09-04T14:40:58.999159Z",
"structure_string": "K1 Li1 Mn2 Si4 O12\n1.0\n-2.673115 -4.510098 0.000000\n-2.673115 4.510098 0.000000\n1.437147 0.000000 -10.252920\nK Li Mn Si O\n1 1 2 4 12\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 Li\n0.654629 0.345371 0.500000 Mn\n0.345371 0.654629 0.500000 Mn\n0.893151 0.234145 0.229233 Si\n0.234145 0.893151 0.229233 Si\n0.106849 0.765855 0.770767 Si\n0.765855 0.106849 0.770767 Si\n0.046567 0.046567 0.171107 O\n0.953433 0.953433 0.828893 O\n0.048622 0.545985 0.163211 O\n0.545985 0.048622 0.163211 O\n0.951378 0.454015 0.836789 O\n0.454015 0.951378 0.836789 O\n0.928499 0.286209 0.385994 O\n0.286209 0.928499 0.385994 O\n0.071501 0.713791 0.614006 O\n0.713791 0.071501 0.614006 O\n0.611430 0.611430 0.398802 O\n0.388570 0.388570 0.601198 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"K",
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "K-Li-Mn-O-Si",
"density": 3.091447587276436,
"density_atomic": 0.08090005363897738,
"volume": 247.21862471502817,
"volume_molar": 7.443926782637574,
"formula_full": "K1 Li1 Mn2 Si4 O12",
"formula_reduced": "KLiMn2(SiO3)4",
"formula_anonymous": "ABC2D4E12",
"energy": -158.98778715,
"energy_per_atom": -7.9493893575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.40778715,
"band_gap": 2.041,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9383395,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.416000Z",
"spacegroup": 12
},
{
"id": "mp-1236794",
"created_at": "2022-09-04T14:48:29.049022Z",
"structure_string": "Li1 Er4 Be4 Si2 O14\n1.0\n0.000000 0.000000 4.765054\n7.401518 0.000000 0.000000\n0.000000 7.401518 0.000000\nLi Er Be Si O\n1 4 4 2 14\ndirect\n0.500000 0.000000 0.000000 Li\n0.511707 0.166260 0.642792 Er\n0.511707 0.833740 0.357208 Er\n0.488292 0.642792 0.833740 Er\n0.488292 0.357208 0.166260 Er\n0.961581 0.635995 0.135409 Be\n0.961581 0.364005 0.864591 Be\n0.038419 0.135409 0.364005 Be\n0.038419 0.864591 0.635995 Be\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.181361 0.000000 0.500000 O\n0.818639 0.500000 0.000000 O\n0.294651 0.643543 0.139672 O\n0.294651 0.356457 0.860328 O\n0.705349 0.139672 0.356457 O\n0.705349 0.860328 0.643543 O\n0.209727 0.081223 0.158115 O\n0.209727 0.918777 0.841885 O\n0.790273 0.158115 0.918777 O\n0.798504 0.420756 0.663238 O\n0.790273 0.841885 0.081223 O\n0.798504 0.579244 0.336762 O\n0.201496 0.336762 0.420756 O\n0.201496 0.663238 0.579244 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Li",
"Er",
"Be",
"Si",
"O"
],
"chemical_system": "Be-Er-Li-O-Si",
"density": 6.3115174204325895,
"density_atomic": 0.09577024153466004,
"volume": 261.0414216294139,
"volume_molar": 6.288112740971356,
"formula_full": "Li1 Er4 Be4 Si2 O14",
"formula_reduced": "LiEr4Be4(SiO7)2",
"formula_anonymous": "AB2C4D4E14",
"energy": -198.73595287,
"energy_per_atom": -7.9494381148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.11795287,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.043667,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:17.769000Z",
"spacegroup": 81
},
{
"id": "mp-31744",
"created_at": "2022-09-04T14:45:27.166013Z",
"structure_string": "Cr6 P8 O32\n1.0\n7.755646 0.000000 0.000000\n0.000000 7.589130 0.000000\n0.000000 0.831886 10.176684\nCr P O\n6 8 32\ndirect\n0.478325 0.765655 0.627883 Cr\n0.978325 0.234345 0.372117 Cr\n0.859345 0.650604 0.674265 Cr\n0.359345 0.349396 0.325735 Cr\n0.511793 0.759934 0.127708 Cr\n0.011793 0.240066 0.872292 Cr\n0.810019 0.054974 0.134695 P\n0.294921 0.948435 0.350008 P\n0.179590 0.453738 0.102764 P\n0.202708 0.439931 0.610422 P\n0.702708 0.560069 0.389578 P\n0.679590 0.546262 0.897236 P\n0.310019 0.945026 0.865305 P\n0.794921 0.051565 0.649992 P\n0.317505 0.861977 0.221567 O\n0.448918 0.091380 0.840635 O\n0.632905 0.985107 0.097029 O\n0.868480 0.496689 0.836491 O\n0.376648 0.801977 0.967959 O\n0.875523 0.475133 0.365911 O\n0.652239 0.709012 0.288782 O\n0.876648 0.198023 0.032041 O\n0.799641 0.136699 0.270121 O\n0.193529 0.360947 0.975675 O\n0.948918 0.908620 0.159365 O\n0.141758 0.312940 0.224371 O\n0.559094 0.392482 0.916158 O\n0.693529 0.639053 0.024325 O\n0.059094 0.607518 0.083842 O\n0.375523 0.524867 0.634089 O\n0.641758 0.687060 0.775629 O\n0.611343 0.989548 0.621971 O\n0.557660 0.420206 0.407381 O\n0.203852 0.356134 0.468790 O\n0.864528 0.172803 0.536341 O\n0.418130 0.121517 0.337232 O\n0.918130 0.878483 0.662768 O\n0.152239 0.290988 0.711218 O\n0.368480 0.503311 0.163509 O\n0.057660 0.579794 0.592619 O\n0.111343 0.010452 0.378029 O\n0.703852 0.643866 0.531210 O\n0.364528 0.827197 0.463659 O\n0.132905 0.014893 0.902971 O\n0.817505 0.138023 0.778433 O\n0.299641 0.863301 0.729879 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 2.971155046542402,
"density_atomic": 0.07679652560133601,
"volume": 598.9854311742424,
"volume_molar": 7.841683868957783,
"formula_full": "Cr6 P8 O32",
"formula_reduced": "Cr3(PO4)4",
"formula_anonymous": "A3B4C16",
"energy": -365.67647274,
"energy_per_atom": -7.949488537826087,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.69847274,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9986373,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.063000Z",
"spacegroup": 4
},
{
"id": "mp-883454",
"created_at": "2022-09-04T14:42:47.115765Z",
"structure_string": "Li4 Fe10 Si10 O32\n1.0\n10.324041 0.000000 0.000000\n0.000000 6.848006 0.000000\n0.000000 0.062073 10.214017\nLi Fe Si O\n4 10 10 32\ndirect\n0.340784 0.248891 0.464669 Li\n0.328296 0.253796 0.965777 Li\n0.840784 0.751109 0.535331 Li\n0.828296 0.746204 0.034223 Li\n0.161094 0.253264 0.220125 Fe\n0.161460 0.214874 0.704634 Fe\n0.661460 0.785126 0.295366 Fe\n0.362543 0.749449 0.484332 Fe\n0.661094 0.746736 0.779875 Fe\n0.365182 0.754788 0.967406 Fe\n0.158442 0.713579 0.721461 Fe\n0.862543 0.250551 0.515668 Fe\n0.658442 0.286421 0.278539 Fe\n0.865182 0.245212 0.032594 Fe\n0.908312 0.530853 0.286749 Si\n0.400387 0.499631 0.213165 Si\n0.900387 0.500369 0.786835 Si\n0.408312 0.469147 0.713251 Si\n0.160712 0.751068 0.219592 Si\n0.591177 0.024582 0.532859 Si\n0.091177 0.975418 0.467141 Si\n0.585672 0.007754 0.023768 Si\n0.085672 0.992246 0.976232 Si\n0.660712 0.248932 0.780408 Si\n0.857427 0.321727 0.225444 O\n0.809625 0.303909 0.731062 O\n0.336718 0.308016 0.281504 O\n0.334824 0.283506 0.776010 O\n0.894894 0.514264 0.444597 O\n0.549121 0.536887 0.263001 O\n0.878849 0.500502 0.944057 O\n0.394894 0.485736 0.555403 O\n0.069940 0.553501 0.244481 O\n0.569940 0.446499 0.755519 O\n0.378849 0.499498 0.055943 O\n0.049121 0.463113 0.736999 O\n0.834824 0.716494 0.223990 O\n0.836718 0.691984 0.718496 O\n0.309625 0.696091 0.268938 O\n0.357427 0.678273 0.774556 O\n0.658963 0.817990 0.494492 O\n0.642421 0.803357 0.966170 O\n0.165720 0.785969 0.529264 O\n0.162872 0.807932 0.062035 O\n0.937919 0.987838 0.499824 O\n0.631190 0.035881 0.176590 O\n0.437919 0.012162 0.500176 O\n0.930991 0.979510 0.000605 O\n0.614464 0.051860 0.699868 O\n0.114464 0.948140 0.300132 O\n0.430991 0.020490 0.999395 O\n0.131190 0.964119 0.823410 O\n0.665720 0.214031 0.470736 O\n0.662872 0.192068 0.937965 O\n0.158963 0.182010 0.505508 O\n0.142421 0.196643 0.033830 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.171163382016223,
"density_atomic": 0.07754924926563929,
"volume": 722.1217552754907,
"volume_molar": 7.765569385941568,
"formula_full": "Li4 Fe10 Si10 O32",
"formula_reduced": "Li2Fe5Si5O16",
"formula_anonymous": "A2B5C5D16",
"energy": -445.1733184,
"energy_per_atom": -7.949523542857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -400.6293184,
"band_gap": 3.1753000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0000243,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.969000Z",
"spacegroup": 4
},
{
"id": "mp-754792",
"created_at": "2022-09-04T14:41:15.370980Z",
"structure_string": "Cr4 Fe4 O16\n1.0\n4.581116 5.014212 0.000000\n-4.581116 5.014212 0.000000\n0.000000 1.922730 6.557760\nCr Fe O\n4 4 16\ndirect\n0.719569 0.719569 0.412303 Cr\n0.742357 0.257643 0.000000 Cr\n0.257643 0.742357 0.000000 Cr\n0.280431 0.280431 0.587697 Cr\n0.795579 0.795579 0.870121 Fe\n0.816974 0.183026 0.500000 Fe\n0.183026 0.816974 0.500000 Fe\n0.204421 0.204421 0.129879 Fe\n0.858301 0.858301 0.543145 O\n0.791412 0.791412 0.150880 O\n0.793089 0.497792 0.890289 O\n0.497792 0.793089 0.890289 O\n0.476707 0.797324 0.476743 O\n0.797324 0.476707 0.476743 O\n0.107214 0.798038 0.804338 O\n0.798038 0.107214 0.804338 O\n0.892786 0.201962 0.195662 O\n0.201962 0.892786 0.195662 O\n0.523293 0.202676 0.523257 O\n0.202676 0.523293 0.523257 O\n0.502208 0.206911 0.109711 O\n0.206911 0.502208 0.109711 O\n0.208588 0.208588 0.849120 O\n0.141699 0.141699 0.456855 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 3.7885286207259727,
"density_atomic": 0.07966209928910609,
"volume": 301.27250240921074,
"volume_molar": 7.559605902607109,
"formula_full": "Cr4 Fe4 O16",
"formula_reduced": "CrFeO4",
"formula_anonymous": "ABC4",
"energy": -190.78903703,
"energy_per_atom": -7.949543209583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.77703703,
"band_gap": 0.2866999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0003013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.169000Z",
"spacegroup": 12
},
{
"id": "mp-1519559",
"created_at": "2022-09-04T14:46:09.495652Z",
"structure_string": "Ba2 Pr1 Zr1 O6\n1.0\n0.000000 -4.439001 -4.439001\n4.439001 0.000000 -4.439001\n4.439001 -4.439001 0.000000\nBa Pr Zr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Zr\n0.737319 0.262681 0.262681 O\n0.262681 0.737319 0.737319 O\n0.737319 0.262681 0.737319 O\n0.262681 0.737319 0.262681 O\n0.737319 0.737319 0.262681 O\n0.262681 0.262681 0.737319 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Pr",
"Zr",
"O"
],
"chemical_system": "Ba-O-Pr-Zr",
"density": 5.721681571557796,
"density_atomic": 0.05716290294265827,
"volume": 174.93863126635264,
"volume_molar": 10.535050618477127,
"formula_full": "Ba2 Pr1 Zr1 O6",
"formula_reduced": "Ba2PrZrO6",
"formula_anonymous": "ABC2D6",
"energy": -79.49556191,
"energy_per_atom": -7.949556191000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.37356191,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.829000Z",
"spacegroup": 225
},
{
"id": "mp-1516327",
"created_at": "2022-09-04T14:42:59.038724Z",
"structure_string": "K1 Sr1 Tb1 W1 O6\n1.0\n-0.000000 -4.202945 -4.202945\n4.202945 -0.000000 -4.202945\n4.202945 -4.202945 0.000000\nK Sr Tb W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 -0.000000 Tb\n0.500000 0.500000 0.500000 W\n0.732283 0.267717 0.267717 O\n0.267717 0.732283 0.732283 O\n0.732283 0.267717 0.732283 O\n0.267717 0.732283 0.267717 O\n0.732283 0.732283 0.267717 O\n0.267717 0.267717 0.732283 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Sr",
"Tb",
"W",
"O"
],
"chemical_system": "K-O-Sr-Tb-W",
"density": 6.323758395822002,
"density_atomic": 0.06734554685887222,
"volume": 148.48791741131407,
"volume_molar": 8.942151398101881,
"formula_full": "K1 Sr1 Tb1 W1 O6",
"formula_reduced": "KSrTbWO6",
"formula_anonymous": "ABCDE6",
"energy": -79.49559190000001,
"energy_per_atom": -7.94955919,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.9355919,
"band_gap": 2.8873999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.297000Z",
"spacegroup": 216
},
{
"id": "mp-1210408",
"created_at": "2022-09-04T14:47:29.276056Z",
"structure_string": "Nd12 Tm8 Ga12 O48\n1.0\n-6.512845 6.512845 6.512845\n6.512845 -6.512845 6.512845\n6.512845 6.512845 -6.512845\nNd Tm Ga O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Nd\n0.750000 0.625000 0.875000 Nd\n0.750000 0.125000 0.375000 Nd\n0.125000 0.250000 0.375000 Nd\n0.375000 0.750000 0.125000 Nd\n0.250000 0.875000 0.625000 Nd\n0.875000 0.750000 0.625000 Nd\n0.625000 0.250000 0.875000 Nd\n0.375000 0.125000 0.250000 Nd\n0.625000 0.875000 0.750000 Nd\n0.125000 0.375000 0.750000 Nd\n0.875000 0.625000 0.250000 Nd\n0.000000 0.000000 0.000000 Tm\n0.500000 0.000000 0.500000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500000 0.000000 0.000000 Tm\n0.500000 0.500000 0.000000 Tm\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.500000 Tm\n0.000000 0.500000 0.000000 Tm\n0.250000 0.625000 0.375000 Ga\n0.750000 0.375000 0.625000 Ga\n0.750000 0.875000 0.125000 Ga\n0.375000 0.250000 0.625000 Ga\n0.625000 0.750000 0.375000 Ga\n0.250000 0.125000 0.875000 Ga\n0.125000 0.750000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.625000 0.375000 0.250000 Ga\n0.375000 0.625000 0.750000 Ga\n0.875000 0.125000 0.750000 Ga\n0.125000 0.875000 0.250000 Ga\n0.472400 0.372770 0.284917 O\n0.527600 0.627230 0.715083 O\n0.587853 0.187482 0.215083 O\n0.912147 0.127230 0.599630 O\n0.284917 0.472400 0.372770 O\n0.312518 0.912147 0.284917 O\n0.412147 0.812518 0.784917 O\n0.087853 0.872770 0.400370 O\n0.715083 0.527600 0.627230 O\n0.687482 0.087853 0.715083 O\n0.027600 0.312518 0.900370 O\n0.215083 0.587853 0.187482 O\n0.127230 0.027600 0.215083 O\n0.972400 0.687482 0.099630 O\n0.784917 0.412147 0.812518 O\n0.872770 0.972400 0.784917 O\n0.599630 0.912147 0.127230 O\n0.187482 0.472400 0.599630 O\n0.400370 0.087853 0.872770 O\n0.812518 0.527600 0.400370 O\n0.900370 0.027600 0.312518 O\n0.372770 0.587853 0.900370 O\n0.099630 0.972400 0.687482 O\n0.627230 0.412147 0.099630 O\n0.372770 0.284917 0.472400 O\n0.587853 0.900370 0.372770 O\n0.627230 0.715083 0.527600 O\n0.412147 0.099630 0.627230 O\n0.127230 0.599630 0.912147 O\n0.027600 0.215083 0.127230 O\n0.872770 0.400370 0.087853 O\n0.972400 0.784917 0.872770 O\n0.312518 0.900370 0.027600 O\n0.912147 0.284917 0.312518 O\n0.687482 0.099630 0.972400 O\n0.087853 0.715083 0.687482 O\n0.187482 0.215083 0.587853 O\n0.472400 0.599630 0.187482 O\n0.812518 0.784917 0.412147 O\n0.527600 0.400370 0.812518 O\n0.284917 0.312518 0.912147 O\n0.715083 0.687482 0.087853 O\n0.215083 0.127230 0.027600 O\n0.784917 0.872770 0.972400 O\n0.900370 0.372770 0.587853 O\n0.099630 0.627230 0.412147 O\n0.599630 0.187482 0.472400 O\n0.400370 0.812518 0.527600 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Nd",
"Tm",
"Ga",
"O"
],
"chemical_system": "Ga-Nd-O-Tm",
"density": 7.043266763746631,
"density_atomic": 0.07239653291734997,
"volume": 1105.0252930113431,
"volume_molar": 8.318272322343192,
"formula_full": "Nd12 Tm8 Ga12 O48",
"formula_reduced": "Nd3Tm2(GaO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -635.96508856,
"energy_per_atom": -7.949563607,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -602.98908856,
"band_gap": 3.6506,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019752,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.607000Z",
"spacegroup": 230
},
{
"id": "mp-1233225",
"created_at": "2022-09-04T14:41:49.087422Z",
"structure_string": "Mg1 Mn3 O6\n1.0\n0.000000 -2.967266 0.000000\n-0.108013 0.000000 -5.125349\n7.080390 1.483633 0.329257\nMg Mn O\n1 3 6\ndirect\n0.303862 0.002269 0.607723 Mg\n0.007719 0.991604 0.015437 Mn\n0.655187 0.490935 0.310374 Mn\n0.347581 0.505867 0.695161 Mn\n0.878161 0.243986 0.756320 O\n0.102698 0.670014 0.205397 O\n0.564869 0.187518 0.129738 O\n0.436172 0.809224 0.872344 O\n0.772492 0.728595 0.544984 O\n0.222927 0.314432 0.445854 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.401074262300239,
"density_atomic": 0.09295841670621133,
"volume": 107.5749819578394,
"volume_molar": 6.478316836045693,
"formula_full": "Mg1 Mn3 O6",
"formula_reduced": "MgMn3O6",
"formula_anonymous": "AB3C6",
"energy": -79.49672318,
"energy_per_atom": -7.949672318,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.37072318,
"band_gap": 0.0001000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0013307,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.645000Z",
"spacegroup": 8
}
]
}