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=total_magnetization&page=61",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=59",
"results": [
{
"id": "mp-1031330",
"created_at": "2022-09-04T14:40:16.401038Z",
"structure_string": "K1 La1 Mg6 O8\n1.0\n9.300372 -0.000000 0.000000\n0.000000 4.627179 0.000000\n0.000000 0.000000 4.627179\nK La Mg O\n1 1 6 8\ndirect\n-0.000000 -0.000000 -0.000000 K\n0.500000 -0.000000 -0.000000 La\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.224044 -0.000000 0.500000 Mg\n0.775956 0.000000 0.500000 Mg\n0.224044 0.500000 0.000000 Mg\n0.775956 0.500000 -0.000000 Mg\n0.254187 0.000000 0.000000 O\n0.745813 -0.000000 -0.000000 O\n0.248596 0.500000 0.500000 O\n0.751404 0.500000 0.500000 O\n-0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"K",
"La",
"Mg",
"O"
],
"chemical_system": "K-La-Mg-O",
"density": 3.767820894128633,
"density_atomic": 0.08035021850237885,
"volume": 199.12826994398657,
"volume_molar": 7.494865443112277,
"formula_full": "K1 La1 Mg6 O8",
"formula_reduced": "KLaMg6O8",
"formula_anonymous": "ABC6D8",
"energy": -97.11705741,
"energy_per_atom": -6.069816088125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.62105741,
"band_gap": 1.9335000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.421000Z",
"spacegroup": 123
},
{
"id": "mp-1032493",
"created_at": "2022-09-04T14:39:46.022136Z",
"structure_string": "Mg6 Zn1 Cd1 O8\n1.0\n8.683974 0.000000 0.000000\n-0.000000 4.379560 -0.000000\n-0.000000 0.000000 4.379560\nMg Zn Cd O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.243291 0.000000 0.500000 Mg\n0.756709 -0.000000 0.500000 Mg\n0.243291 0.500000 -0.000000 Mg\n0.756709 0.500000 0.000000 Mg\n0.000000 -0.000000 -0.000000 Zn\n0.500000 -0.000000 -0.000000 Cd\n0.235197 0.000000 0.000000 O\n0.764803 -0.000000 -0.000000 O\n0.249333 0.500000 0.500000 O\n0.750667 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Zn",
"Cd",
"O"
],
"chemical_system": "Cd-Mg-O-Zn",
"density": 4.502637881712696,
"density_atomic": 0.09605954098253275,
"volume": 166.56336097743173,
"volume_molar": 6.269175032904907,
"formula_full": "Mg6 Zn1 Cd1 O8",
"formula_reduced": "Mg6ZnCdO8",
"formula_anonymous": "ABC6D8",
"energy": -93.04034608,
"energy_per_atom": -5.81502163,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.54434608,
"band_gap": 4.3162,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.960000Z",
"spacegroup": 123
},
{
"id": "mp-735597",
"created_at": "2022-09-04T14:39:42.705981Z",
"structure_string": "K16 H16 W4 C32 N32 O8\n1.0\n8.809656 0.000000 0.000000\n0.000000 11.914024 0.000000\n0.000000 0.000000 17.029359\nK H W C N O\n16 16 4 32 32 8\ndirect\n0.531066 0.250000 0.361525 K\n0.968934 0.250000 0.861525 K\n0.468934 0.750000 0.638475 K\n0.031066 0.750000 0.138475 K\n0.021164 0.250000 0.457162 K\n0.478836 0.250000 0.957162 K\n0.978836 0.750000 0.542838 K\n0.521164 0.750000 0.042838 K\n0.804223 0.049854 0.650939 K\n0.695777 0.450146 0.150939 K\n0.195777 0.549854 0.349061 K\n0.304223 0.950146 0.849061 K\n0.195777 0.950146 0.349061 K\n0.304223 0.549854 0.849061 K\n0.804223 0.450146 0.650939 K\n0.695777 0.049854 0.150939 K\n0.868309 0.015769 0.431955 H\n0.631691 0.484231 0.931955 H\n0.131691 0.515769 0.568045 H\n0.368309 0.984231 0.068045 H\n0.131691 0.984231 0.568045 H\n0.368309 0.515769 0.068045 H\n0.868309 0.484231 0.431955 H\n0.631691 0.015769 0.931955 H\n0.843294 0.050875 0.346354 H\n0.656706 0.449125 0.846354 H\n0.156706 0.550875 0.653646 H\n0.343294 0.949125 0.153646 H\n0.156706 0.949125 0.653646 H\n0.343294 0.550875 0.153646 H\n0.843294 0.449125 0.346354 H\n0.656706 0.050875 0.846354 H\n0.402878 0.250000 0.635983 W\n0.097122 0.250000 0.135983 W\n0.597122 0.750000 0.364017 W\n0.902878 0.750000 0.864017 W\n0.155880 0.250000 0.640519 C\n0.344120 0.250000 0.140519 C\n0.844120 0.750000 0.359481 C\n0.655880 0.750000 0.859481 C\n0.601474 0.250000 0.714854 C\n0.898526 0.250000 0.214854 C\n0.398526 0.750000 0.285146 C\n0.101474 0.750000 0.785146 C\n0.605320 0.250000 0.560766 C\n0.894680 0.250000 0.060766 C\n0.394680 0.750000 0.439234 C\n0.105320 0.750000 0.939234 C\n0.323757 0.250000 0.758454 C\n0.176243 0.250000 0.258454 C\n0.676243 0.750000 0.241546 C\n0.823757 0.750000 0.741546 C\n0.427948 0.425209 0.671630 C\n0.072052 0.074791 0.171630 C\n0.572052 0.925209 0.328370 C\n0.927948 0.574791 0.828370 C\n0.572052 0.574791 0.328370 C\n0.927948 0.925209 0.828370 C\n0.427948 0.074791 0.671630 C\n0.072052 0.425209 0.171630 C\n0.331259 0.361346 0.538612 C\n0.168741 0.138654 0.038612 C\n0.668741 0.861346 0.461388 C\n0.831259 0.638654 0.961388 C\n0.668741 0.638654 0.461388 C\n0.831259 0.861346 0.961388 C\n0.331259 0.138654 0.538612 C\n0.168741 0.361346 0.038612 C\n0.792928 0.250000 0.257205 N\n0.707072 0.250000 0.757205 N\n0.207072 0.750000 0.742795 N\n0.292928 0.750000 0.242795 N\n0.713130 0.250000 0.519880 N\n0.786870 0.250000 0.019880 N\n0.286870 0.750000 0.480120 N\n0.213130 0.750000 0.980120 N\n0.217431 0.250000 0.324168 N\n0.282569 0.250000 0.824168 N\n0.782569 0.750000 0.675832 N\n0.717431 0.750000 0.175832 N\n0.022259 0.250000 0.637869 N\n0.477741 0.250000 0.137869 N\n0.977741 0.750000 0.362131 N\n0.522259 0.750000 0.862131 N\n0.556111 0.481060 0.307891 N\n0.943889 0.018940 0.807891 N\n0.443889 0.981060 0.692109 N\n0.056111 0.518940 0.192109 N\n0.443889 0.518940 0.692109 N\n0.056111 0.981060 0.192109 N\n0.556111 0.018940 0.307891 N\n0.943889 0.481060 0.807891 N\n0.282868 0.420322 0.489060 N\n0.217132 0.079678 0.989060 N\n0.717132 0.920322 0.510940 N\n0.782868 0.579678 0.010940 N\n0.717132 0.579678 0.510940 N\n0.782868 0.920322 0.010940 N\n0.282868 0.079678 0.489060 N\n0.217132 0.420322 0.989060 N\n0.919106 0.053429 0.388138 O\n0.580894 0.446571 0.888138 O\n0.080894 0.553429 0.611862 O\n0.419106 0.946571 0.111862 O\n0.080894 0.946571 0.611862 O\n0.419106 0.553429 0.111862 O\n0.919106 0.446571 0.388138 O\n0.580894 0.053429 0.888138 O\n",
"nsites": 108,
"nelements": 6,
"elements": [
"K",
"H",
"W",
"C",
"N",
"O"
],
"chemical_system": "C-H-K-N-O-W",
"density": 2.1717297151290023,
"density_atomic": 0.06042379989415732,
"volume": 1787.3751764897372,
"volume_molar": 9.96650454051022,
"formula_full": "K16 H16 W4 C32 N32 O8",
"formula_reduced": "K4H4WC8(N4O)2",
"formula_anonymous": "AB2C4D4E8F8",
"energy": -768.3652602799999,
"energy_per_atom": -7.11449315074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -733.56526028,
"band_gap": 3.0212,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.952000Z",
"spacegroup": 62
},
{
"id": "mp-30024",
"created_at": "2022-09-04T14:40:06.254404Z",
"structure_string": "Sr8 Al16 Cl64\n1.0\n11.621962 0.000000 0.000000\n0.000000 11.747251 0.000000\n0.000000 0.000000 20.610681\nSr Al Cl\n8 16 64\ndirect\n0.763405 0.008220 0.124553 Sr\n0.263405 0.991780 0.375447 Sr\n0.736595 0.508220 0.875447 Sr\n0.236595 0.491780 0.624553 Sr\n0.236595 0.991780 0.875447 Sr\n0.736595 0.008220 0.624553 Sr\n0.263405 0.491780 0.124553 Sr\n0.763405 0.508220 0.375447 Sr\n0.528433 0.541114 0.239317 Al\n0.785954 0.252529 0.497727 Al\n0.285954 0.747471 0.002273 Al\n0.714046 0.752529 0.502273 Al\n0.214046 0.247471 0.997727 Al\n0.214046 0.747471 0.502273 Al\n0.714046 0.252529 0.997727 Al\n0.285954 0.247471 0.497727 Al\n0.785954 0.752529 0.002273 Al\n0.028433 0.458886 0.260683 Al\n0.971567 0.041114 0.760683 Al\n0.471567 0.958886 0.739317 Al\n0.471567 0.458886 0.760683 Al\n0.971567 0.541114 0.739317 Al\n0.028433 0.958886 0.239317 Al\n0.528433 0.041114 0.260683 Al\n0.592963 0.389638 0.982278 Cl\n0.795896 0.761629 0.408160 Cl\n0.295896 0.238371 0.091840 Cl\n0.704104 0.261629 0.591840 Cl\n0.204104 0.738371 0.908160 Cl\n0.204104 0.238371 0.591840 Cl\n0.704104 0.761629 0.908160 Cl\n0.295896 0.738371 0.408160 Cl\n0.665054 0.775872 0.080632 Cl\n0.165054 0.224128 0.419368 Cl\n0.834946 0.275872 0.919368 Cl\n0.334946 0.724128 0.580632 Cl\n0.334946 0.224128 0.919368 Cl\n0.834946 0.775872 0.580632 Cl\n0.165054 0.724128 0.080632 Cl\n0.665054 0.275872 0.419368 Cl\n0.503535 0.903561 0.328791 Cl\n0.003535 0.096439 0.171209 Cl\n0.996465 0.403561 0.671209 Cl\n0.496465 0.596439 0.828791 Cl\n0.496465 0.096439 0.671209 Cl\n0.996465 0.903561 0.828791 Cl\n0.003535 0.596439 0.328791 Cl\n0.503535 0.403561 0.171209 Cl\n0.898428 0.837725 0.210014 Cl\n0.398428 0.162275 0.289986 Cl\n0.601572 0.337725 0.789986 Cl\n0.101572 0.662275 0.710014 Cl\n0.101572 0.162275 0.789986 Cl\n0.601572 0.837725 0.710014 Cl\n0.398428 0.662275 0.210014 Cl\n0.898428 0.337725 0.289986 Cl\n0.861479 0.584450 0.001217 Cl\n0.361479 0.415550 0.498783 Cl\n0.638521 0.084450 0.998783 Cl\n0.138521 0.915550 0.501217 Cl\n0.138521 0.415550 0.998783 Cl\n0.638521 0.584450 0.501217 Cl\n0.361479 0.915550 0.001217 Cl\n0.861479 0.084450 0.498783 Cl\n0.907037 0.889638 0.017722 Cl\n0.407037 0.110362 0.482278 Cl\n0.795896 0.261629 0.091840 Cl\n0.092963 0.610362 0.517722 Cl\n0.092963 0.110362 0.982278 Cl\n0.592963 0.889638 0.517722 Cl\n0.407037 0.610362 0.017722 Cl\n0.907037 0.389638 0.482278 Cl\n0.507017 0.988342 0.161058 Cl\n0.007017 0.011658 0.338942 Cl\n0.703543 0.103684 0.260696 Cl\n0.492983 0.511658 0.661058 Cl\n0.492983 0.011658 0.838942 Cl\n0.992983 0.988342 0.661058 Cl\n0.007017 0.511658 0.161058 Cl\n0.507017 0.488342 0.338942 Cl\n0.703543 0.603684 0.239304 Cl\n0.203543 0.396316 0.260696 Cl\n0.796457 0.103684 0.760696 Cl\n0.296457 0.896316 0.739304 Cl\n0.296457 0.396316 0.760696 Cl\n0.796457 0.603684 0.739304 Cl\n0.203543 0.896316 0.239304 Cl\n0.992983 0.488342 0.838942 Cl\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Sr",
"Al",
"Cl"
],
"chemical_system": "Al-Cl-Sr",
"density": 2.007388943783932,
"density_atomic": 0.031273366261090556,
"volume": 2813.8959926897005,
"volume_molar": 19.256451990883303,
"formula_full": "Sr8 Al16 Cl64",
"formula_reduced": "Sr(AlCl4)2",
"formula_anonymous": "AB2C8",
"energy": -391.69533059,
"energy_per_atom": -4.451083302159091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.39933059,
"band_gap": 5.8211,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.290000Z",
"spacegroup": 61
},
{
"id": "mp-754118",
"created_at": "2022-09-04T14:41:10.751203Z",
"structure_string": "Sr1 As2 O6\n1.0\n2.473575 -4.284357 0.000000\n2.473575 4.284357 0.000000\n0.000000 0.000000 5.523342\nSr As O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.333333 0.666667 0.500000 As\n0.666667 0.333333 0.500000 As\n0.000000 0.617515 0.691518 O\n0.000000 0.382485 0.308482 O\n0.382485 0.382485 0.691518 O\n0.617515 0.617515 0.308482 O\n0.382485 0.000000 0.308482 O\n0.617515 0.000000 0.691518 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Sr",
"As",
"O"
],
"chemical_system": "As-O-Sr",
"density": 4.729874926934848,
"density_atomic": 0.0768776047753186,
"volume": 117.06920404587619,
"volume_molar": 7.833413615838088,
"formula_full": "Sr1 As2 O6",
"formula_reduced": "Sr(AsO3)2",
"formula_anonymous": "AB2C6",
"energy": -60.78985733,
"energy_per_atom": -6.754428592222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.66785733,
"band_gap": 3.2824,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.144000Z",
"spacegroup": 162
},
{
"id": "mp-551403",
"created_at": "2022-09-04T14:40:11.004597Z",
"structure_string": "Ba4 Fe4 S4 O2 F4\n1.0\n4.103571 0.002494 -0.847988\n-0.177284 4.099419 -0.848190\n3.843178 4.016963 18.614128\nBa Fe S O F\n4 4 4 2 4\ndirect\n0.999999 0.999997 0.333368 Ba\n0.499998 0.499997 0.833368 Ba\n0.499993 0.499998 0.166633 Ba\n0.999992 0.999998 0.666633 Ba\n0.500035 0.000000 0.999992 Fe\n0.499997 0.000015 0.500003 Fe\n0.000036 0.500000 0.499992 Fe\n0.999996 0.500016 0.000003 Fe\n0.500060 0.500066 0.412633 S\n0.000059 0.000066 0.912634 S\n0.999934 0.999932 0.087367 S\n0.499933 0.499932 0.587367 S\n0.499993 0.499999 0.999999 O\n0.999993 0.999999 0.499999 O\n0.499984 0.000009 0.250009 F\n0.999984 0.500008 0.750009 F\n0.000007 0.499986 0.249996 F\n0.500007 0.999986 0.749996 F\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Ba",
"Fe",
"S",
"O",
"F"
],
"chemical_system": "Ba-F-Fe-O-S",
"density": 4.912043456610995,
"density_atomic": 0.05277400939619462,
"volume": 341.0769847874762,
"volume_molar": 11.41118673548089,
"formula_full": "Ba4 Fe4 S4 O2 F4",
"formula_reduced": "Ba2Fe2S2OF2",
"formula_anonymous": "AB2C2D2E2",
"energy": -118.43107061,
"energy_per_atom": -6.5795039227777785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.17307061,
"band_gap": 1.8181000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.358000Z",
"spacegroup": 139
},
{
"id": "mp-686311",
"created_at": "2022-09-04T14:39:43.199146Z",
"structure_string": "Na7 Bi3 P12 Pb10 O48\n1.0\n9.744873 0.000000 0.000000\n-4.871087 -8.511042 0.000000\n-0.014180 0.005170 -14.333434\nNa Bi P Pb O\n7 3 12 10 48\ndirect\n0.998603 0.720094 0.124948 Na\n0.331473 0.664281 0.508544 Na\n0.332168 0.668396 0.996571 Na\n0.334450 0.667302 0.741540 Na\n0.663421 0.331507 0.751717 Na\n0.671549 0.335930 0.251231 Na\n0.000410 0.276975 0.375927 Na\n0.317604 0.652313 0.246042 Bi\n0.674061 0.347459 0.998914 Bi\n0.678419 0.334745 0.493531 Bi\n0.599811 0.981184 0.878954 P\n0.596064 0.976576 0.375707 P\n0.025075 0.623823 0.881065 P\n0.031824 0.626836 0.372658 P\n0.625066 0.597854 0.622826 P\n0.620479 0.593635 0.126926 P\n0.381066 0.404976 0.878542 P\n0.378803 0.405319 0.375117 P\n0.967294 0.369332 0.129579 P\n0.972021 0.374267 0.620567 P\n0.400801 0.025781 0.622734 P\n0.401614 0.020718 0.127673 P\n0.006143 0.744728 0.628143 Pb\n0.738621 0.994395 0.627064 Pb\n0.751239 0.003377 0.127732 Pb\n0.739758 0.748511 0.874300 Pb\n0.742034 0.744280 0.373018 Pb\n0.255620 0.250391 0.127716 Pb\n0.256235 0.263511 0.623058 Pb\n0.249034 0.996671 0.375809 Pb\n0.249616 0.990455 0.874914 Pb\n0.009028 0.262858 0.871490 Pb\n0.079294 0.730291 0.283061 O\n0.079802 0.736324 0.965555 O\n0.068164 0.729629 0.792175 O\n0.078404 0.740393 0.457833 O\n0.415624 0.890133 0.874312 O\n0.410088 0.884730 0.372833 O\n0.331982 0.847801 0.621084 O\n0.336310 0.841318 0.130009 O\n0.664814 0.935533 0.791833 O\n0.653864 0.920573 0.963977 O\n0.650542 0.922892 0.287563 O\n0.655814 0.922457 0.460245 O\n0.115032 0.529504 0.877077 O\n0.130457 0.541393 0.371666 O\n0.517383 0.669545 0.620833 O\n0.499581 0.653297 0.126635 O\n0.151254 0.480224 0.619324 O\n0.148577 0.493421 0.131189 O\n0.472180 0.588001 0.872684 O\n0.469897 0.591589 0.379516 O\n0.736413 0.661881 0.209275 O\n0.741702 0.659847 0.707265 O\n0.731675 0.633709 0.533310 O\n0.717953 0.631082 0.034397 O\n0.269917 0.350983 0.964875 O\n0.259796 0.333531 0.455776 O\n0.269815 0.338002 0.792027 O\n0.282720 0.368631 0.281992 O\n0.528450 0.412172 0.626856 O\n0.528991 0.406717 0.129952 O\n0.842178 0.505935 0.882765 O\n0.850775 0.504471 0.377021 O\n0.498837 0.340910 0.882126 O\n0.500613 0.346399 0.375081 O\n0.868264 0.454126 0.126637 O\n0.883774 0.473564 0.625910 O\n0.362952 0.093920 0.532898 O\n0.339455 0.080183 0.707042 O\n0.348875 0.076339 0.039245 O\n0.343931 0.078445 0.212281 O\n0.666236 0.161855 0.882969 O\n0.658723 0.156399 0.377042 O\n0.588383 0.116695 0.625451 O\n0.587821 0.112614 0.126063 O\n0.918012 0.258922 0.705195 O\n0.898805 0.271797 0.530354 O\n0.922607 0.256322 0.213548 O\n0.923863 0.267022 0.038689 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Na",
"Bi",
"P",
"Pb",
"O"
],
"chemical_system": "Bi-Na-O-P-Pb",
"density": 5.586611176930901,
"density_atomic": 0.0672946933973085,
"volume": 1188.801017751567,
"volume_molar": 8.948908830663994,
"formula_full": "Na7 Bi3 P12 Pb10 O48",
"formula_reduced": "Na7Bi3P12(Pb5O24)2",
"formula_anonymous": "A3B7C10D12E48",
"energy": -552.98466121,
"energy_per_atom": -6.9123082651250005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.00866121,
"band_gap": 3.4189000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.538000Z",
"spacegroup": 1
},
{
"id": "mp-1234460",
"created_at": "2022-09-04T14:40:43.231631Z",
"structure_string": "Hf8 Mg1 N8 O4\n1.0\n5.761678 -0.118852 -0.120474\n2.999489 -5.064169 0.065143\n3.101606 1.829192 -10.300929\nHf Mg N O\n8 1 8 4\ndirect\n0.176570 0.315037 0.283890 Hf\n0.007888 0.934845 0.946200 Hf\n0.336397 0.292698 0.995556 Hf\n0.619869 0.407318 0.565786 Hf\n0.497415 0.667414 0.301576 Hf\n0.851799 0.966276 0.239898 Hf\n0.663389 0.600959 0.999344 Hf\n0.859217 0.794591 0.682367 Hf\n0.281184 0.088757 0.571914 Mg\n0.460117 0.015570 0.367220 N\n0.586049 0.237446 0.121985 N\n0.240161 0.767688 0.602641 N\n0.779396 0.317053 0.363022 N\n0.397991 0.569243 0.915018 N\n0.904693 0.562610 0.147785 N\n0.902684 0.457771 0.610473 N\n0.721585 0.871111 0.890253 N\n0.305113 0.917032 0.159739 O\n0.109648 0.680337 0.343094 O\n0.070990 0.236420 0.908326 O\n0.558756 0.116396 0.634185 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"N",
"O"
],
"chemical_system": "Hf-Mg-N-O",
"density": 9.208381757779815,
"density_atomic": 0.07151965949406686,
"volume": 293.62555902188154,
"volume_molar": 8.420259272206946,
"formula_full": "Hf8 Mg1 N8 O4",
"formula_reduced": "Hf8Mg(N2O)4",
"formula_anonymous": "AB4C8D8",
"energy": -214.17295852,
"energy_per_atom": -10.198712310476191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.53695852000004,
"band_gap": 0.2389000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.488000Z",
"spacegroup": 1
},
{
"id": "mp-1222171",
"created_at": "2022-09-04T14:41:00.737040Z",
"structure_string": "Mg1 Te1 Pb2 O6\n1.0\n5.708671 0.000000 0.000000\n2.847903 4.949248 0.000000\n2.843864 1.645946 4.674350\nMg Te Pb O\n1 1 2 6\ndirect\n0.990397 0.999929 0.005282 Mg\n0.495979 0.499980 0.501951 Te\n0.728615 0.742588 0.759390 Pb\n0.224401 0.257478 0.264886 Pb\n0.252282 0.742558 0.740129 O\n0.271439 0.739389 0.245697 O\n0.742671 0.735232 0.274384 O\n0.752494 0.261555 0.258960 O\n0.733313 0.263893 0.746535 O\n0.258409 0.257396 0.728785 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Mg",
"Te",
"Pb",
"O"
],
"chemical_system": "Mg-O-Pb-Te",
"density": 8.327397808149264,
"density_atomic": 0.07571894273894135,
"volume": 132.06734851643827,
"volume_molar": 7.953281625659684,
"formula_full": "Mg1 Te1 Pb2 O6",
"formula_reduced": "MgTe(PbO3)2",
"formula_anonymous": "ABC2D6",
"energy": -60.48965434,
"energy_per_atom": -6.048965434,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.36765434,
"band_gap": 2.2805,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.750000Z",
"spacegroup": 1
},
{
"id": "mp-23137",
"created_at": "2022-09-04T14:40:38.882377Z",
"structure_string": "Ba2 Y1 Bi1 O6\n1.0\n0.000000 4.360273 4.360273\n4.360273 0.000000 4.360273\n4.360273 4.360273 0.000000\nBa Y Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Bi\n0.243966 0.756034 0.756034 O\n0.756034 0.243966 0.756034 O\n0.243966 0.756034 0.243966 O\n0.756034 0.756034 0.243966 O\n0.756034 0.243966 0.243966 O\n0.243966 0.243966 0.756034 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-O-Y",
"density": 6.695812406516988,
"density_atomic": 0.060315503762635087,
"volume": 165.79485167451938,
"volume_molar": 9.984399340672775,
"formula_full": "Ba2 Y1 Bi1 O6",
"formula_reduced": "Ba2YBiO6",
"formula_anonymous": "ABC2D6",
"energy": -72.0034637,
"energy_per_atom": -7.20034637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.8814637,
"band_gap": 1.8237,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.568000Z",
"spacegroup": 225
},
{
"id": "mp-3427",
"created_at": "2022-09-04T14:39:59.140335Z",
"structure_string": "Li4 Al4 O8\n1.0\n5.230133 0.000000 0.000000\n0.000000 5.230133 0.000000\n0.000000 0.000000 6.326742\nLi Al O\n4 4 8\ndirect\n0.686132 0.313868 0.250000 Li\n0.186132 0.186132 0.500000 Li\n0.313868 0.686132 0.750000 Li\n0.813868 0.813868 0.000000 Li\n0.823341 0.823341 0.500000 Al\n0.676659 0.323341 0.750000 Al\n0.323341 0.676659 0.250000 Al\n0.176659 0.176659 0.000000 Al\n0.290871 0.338128 0.227366 O\n0.161872 0.790871 0.477366 O\n0.790871 0.161872 0.522634 O\n0.838128 0.209129 0.977366 O\n0.209129 0.838128 0.022634 O\n0.661872 0.709129 0.272634 O\n0.338128 0.290871 0.772634 O\n0.709129 0.661872 0.727366 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Al",
"O"
],
"chemical_system": "Al-Li-O",
"density": 2.530052399712072,
"density_atomic": 0.09245159160956255,
"volume": 173.06354300064933,
"volume_molar": 6.513831352338895,
"formula_full": "Li4 Al4 O8",
"formula_reduced": "LiAlO2",
"formula_anonymous": "ABC2",
"energy": -111.52781053,
"energy_per_atom": -6.970488158125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.03181053,
"band_gap": 4.5899,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.322000Z",
"spacegroup": 92
},
{
"id": "mp-4446",
"created_at": "2022-09-04T14:42:55.375045Z",
"structure_string": "Sr72 Ga48 O144\n1.0\n16.304775 0.000000 0.000000\n0.000000 16.304775 0.000000\n0.000000 0.000000 16.304775\nO Ga Sr\n144 48 72\ndirect\n0.279725 0.123205 0.005300 O\n0.005300 0.279725 0.123205 O\n0.123205 0.005300 0.279725 O\n0.376795 0.994700 0.779725 O\n0.505300 0.220275 0.876795 O\n0.876795 0.505300 0.220275 O\n0.494700 0.720275 0.623205 O\n0.994700 0.779725 0.376795 O\n0.623205 0.494700 0.720275 O\n0.779725 0.376795 0.994700 O\n0.720275 0.623205 0.494700 O\n0.220275 0.876795 0.505300 O\n0.720275 0.876795 0.994700 O\n0.994700 0.720275 0.876795 O\n0.876795 0.994700 0.720275 O\n0.623205 0.005300 0.220275 O\n0.494700 0.779725 0.123205 O\n0.123205 0.494700 0.779725 O\n0.505300 0.279725 0.376795 O\n0.005300 0.220275 0.623205 O\n0.376795 0.505300 0.279725 O\n0.220275 0.623205 0.005300 O\n0.279725 0.376795 0.505300 O\n0.779725 0.123205 0.494700 O\n0.481891 0.130421 0.251605 O\n0.251605 0.481891 0.130421 O\n0.130421 0.251605 0.481891 O\n0.369579 0.748395 0.981891 O\n0.751605 0.018109 0.869579 O\n0.869579 0.751605 0.018109 O\n0.248395 0.518109 0.630421 O\n0.748395 0.981891 0.369579 O\n0.630421 0.248395 0.518109 O\n0.981891 0.369579 0.748395 O\n0.518109 0.630421 0.248395 O\n0.018109 0.869579 0.751605 O\n0.518109 0.869579 0.748395 O\n0.748395 0.518109 0.869579 O\n0.869579 0.748395 0.518109 O\n0.630421 0.251605 0.018109 O\n0.248395 0.981891 0.130421 O\n0.130421 0.248395 0.981891 O\n0.751605 0.481891 0.369579 O\n0.251605 0.018109 0.630421 O\n0.369579 0.751605 0.481891 O\n0.018109 0.630421 0.251605 O\n0.481891 0.369579 0.751605 O\n0.981891 0.130421 0.248395 O\n0.266078 0.280485 0.103126 O\n0.103126 0.266078 0.280485 O\n0.280485 0.103126 0.266078 O\n0.219515 0.896874 0.766078 O\n0.603126 0.233922 0.719515 O\n0.719515 0.603126 0.233922 O\n0.396874 0.733922 0.780485 O\n0.896874 0.766078 0.219515 O\n0.780485 0.396874 0.733922 O\n0.766078 0.219515 0.896874 O\n0.733922 0.780485 0.396874 O\n0.233922 0.719515 0.603126 O\n0.733922 0.719515 0.896874 O\n0.896874 0.733922 0.719515 O\n0.719515 0.896874 0.733922 O\n0.780485 0.103126 0.233922 O\n0.396874 0.766078 0.280485 O\n0.280485 0.396874 0.766078 O\n0.603126 0.266078 0.219515 O\n0.103126 0.233922 0.780485 O\n0.219515 0.603126 0.266078 O\n0.233922 0.780485 0.103126 O\n0.266078 0.219515 0.603126 O\n0.766078 0.280485 0.396874 O\n0.236836 0.402375 0.287695 O\n0.287695 0.236836 0.402375 O\n0.402375 0.287695 0.236836 O\n0.097625 0.712305 0.736836 O\n0.787695 0.263164 0.597625 O\n0.597625 0.787695 0.263164 O\n0.212305 0.763164 0.902375 O\n0.712305 0.736836 0.097625 O\n0.902375 0.212305 0.763164 O\n0.736836 0.097625 0.712305 O\n0.763164 0.902375 0.212305 O\n0.263164 0.597625 0.787695 O\n0.763164 0.597625 0.712305 O\n0.712305 0.763164 0.597625 O\n0.597625 0.712305 0.763164 O\n0.902375 0.287695 0.263164 O\n0.212305 0.736836 0.402375 O\n0.402375 0.212305 0.736836 O\n0.787695 0.236836 0.097625 O\n0.287695 0.263164 0.902375 O\n0.097625 0.787695 0.236836 O\n0.263164 0.902375 0.287695 O\n0.236836 0.097625 0.787695 O\n0.736836 0.402375 0.212305 O\n0.349642 0.962038 0.986020 O\n0.986020 0.349642 0.962038 O\n0.962038 0.986020 0.349642 O\n0.537962 0.013980 0.849642 O\n0.486020 0.150358 0.037962 O\n0.037962 0.486020 0.150358 O\n0.513980 0.650358 0.462038 O\n0.013980 0.849642 0.537962 O\n0.462038 0.513980 0.650358 O\n0.849642 0.537962 0.013980 O\n0.650358 0.462038 0.513980 O\n0.150358 0.037962 0.486020 O\n0.650358 0.037962 0.013980 O\n0.013980 0.650358 0.037962 O\n0.037962 0.013980 0.650358 O\n0.462038 0.986020 0.150358 O\n0.513980 0.849642 0.962038 O\n0.962038 0.513980 0.849642 O\n0.486020 0.349642 0.537962 O\n0.986020 0.150358 0.462038 O\n0.537962 0.486020 0.349642 O\n0.150358 0.462038 0.986020 O\n0.349642 0.537962 0.486020 O\n0.849642 0.962038 0.513980 O\n0.150643 0.988853 0.975165 O\n0.975165 0.150643 0.988853 O\n0.988853 0.975165 0.150643 O\n0.511147 0.024835 0.650643 O\n0.475165 0.349357 0.011147 O\n0.011147 0.475165 0.349357 O\n0.524835 0.849357 0.488853 O\n0.024835 0.650643 0.511147 O\n0.488853 0.524835 0.849357 O\n0.650643 0.511147 0.024835 O\n0.849357 0.488853 0.524835 O\n0.349357 0.011147 0.475165 O\n0.849357 0.011147 0.024835 O\n0.024835 0.849357 0.011147 O\n0.011147 0.024835 0.849357 O\n0.488853 0.975165 0.349357 O\n0.524835 0.650643 0.988853 O\n0.988853 0.524835 0.650643 O\n0.475165 0.150643 0.511147 O\n0.975165 0.349357 0.488853 O\n0.511147 0.475165 0.150643 O\n0.349357 0.488853 0.975165 O\n0.150643 0.511147 0.475165 O\n0.650643 0.988853 0.524835 O\n0.251819 0.012150 0.017817 Ga\n0.017817 0.251819 0.012150 Ga\n0.012150 0.017817 0.251819 Ga\n0.487850 0.982183 0.751819 Ga\n0.517817 0.248181 0.987850 Ga\n0.987850 0.517817 0.248181 Ga\n0.482183 0.748181 0.512150 Ga\n0.982183 0.751819 0.487850 Ga\n0.512150 0.482183 0.748181 Ga\n0.751819 0.487850 0.982183 Ga\n0.748181 0.512150 0.482183 Ga\n0.248181 0.987850 0.517817 Ga\n0.748181 0.987850 0.982183 Ga\n0.982183 0.748181 0.987850 Ga\n0.987850 0.982183 0.748181 Ga\n0.512150 0.017817 0.248181 Ga\n0.482183 0.751819 0.012150 Ga\n0.012150 0.482183 0.751819 Ga\n0.517817 0.251819 0.487850 Ga\n0.017817 0.248181 0.512150 Ga\n0.487850 0.517817 0.251819 Ga\n0.248181 0.512150 0.017817 Ga\n0.251819 0.487850 0.517817 Ga\n0.751819 0.012150 0.482183 Ga\n0.243635 0.233522 0.003288 Ga\n0.003288 0.243635 0.233522 Ga\n0.233522 0.003288 0.243635 Ga\n0.266478 0.996712 0.743635 Ga\n0.503288 0.256365 0.766478 Ga\n0.766478 0.503288 0.256365 Ga\n0.496712 0.756365 0.733522 Ga\n0.996712 0.743635 0.266478 Ga\n0.733522 0.496712 0.756365 Ga\n0.743635 0.266478 0.996712 Ga\n0.756365 0.733522 0.496712 Ga\n0.256365 0.766478 0.503288 Ga\n0.756365 0.766478 0.996712 Ga\n0.996712 0.756365 0.766478 Ga\n0.766478 0.996712 0.756365 Ga\n0.733522 0.003288 0.256365 Ga\n0.496712 0.743635 0.233522 Ga\n0.233522 0.496712 0.743635 Ga\n0.503288 0.243635 0.266478 Ga\n0.003288 0.256365 0.733522 Ga\n0.266478 0.503288 0.243635 Ga\n0.256365 0.733522 0.003288 Ga\n0.243635 0.266478 0.503288 Ga\n0.743635 0.233522 0.496712 Ga\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.252078 0.252078 0.252078 Sr\n0.247922 0.747922 0.752078 Sr\n0.752078 0.247922 0.747922 Sr\n0.747922 0.752078 0.247922 Sr\n0.747922 0.747922 0.747922 Sr\n0.752078 0.252078 0.247922 Sr\n0.247922 0.752078 0.252078 Sr\n0.252078 0.247922 0.752078 Sr\n0.373235 0.373235 0.373235 Sr\n0.126765 0.626765 0.873235 Sr\n0.873235 0.126765 0.626765 Sr\n0.626765 0.873235 0.126765 Sr\n0.626765 0.626765 0.626765 Sr\n0.873235 0.373235 0.126765 Sr\n0.126765 0.873235 0.373235 Sr\n0.373235 0.126765 0.873235 Sr\n0.136626 0.375164 0.121597 Sr\n0.121597 0.136626 0.375164 Sr\n0.375164 0.121597 0.136626 Sr\n0.124836 0.878403 0.636626 Sr\n0.621597 0.363374 0.624836 Sr\n0.624836 0.621597 0.363374 Sr\n0.378403 0.863374 0.875164 Sr\n0.878403 0.636626 0.124836 Sr\n0.875164 0.378403 0.863374 Sr\n0.636626 0.124836 0.878403 Sr\n0.863374 0.875164 0.378403 Sr\n0.363374 0.624836 0.621597 Sr\n0.863374 0.624836 0.878403 Sr\n0.878403 0.863374 0.624836 Sr\n0.624836 0.878403 0.863374 Sr\n0.875164 0.121597 0.363374 Sr\n0.378403 0.636626 0.375164 Sr\n0.375164 0.378403 0.636626 Sr\n0.621597 0.136626 0.124836 Sr\n0.121597 0.363374 0.875164 Sr\n0.124836 0.621597 0.136626 Sr\n0.363374 0.875164 0.121597 Sr\n0.136626 0.124836 0.621597 Sr\n0.636626 0.375164 0.378403 Sr\n0.378839 0.382747 0.123924 Sr\n0.123924 0.378839 0.382747 Sr\n0.382747 0.123924 0.378839 Sr\n0.117253 0.876076 0.878839 Sr\n0.623924 0.121161 0.617253 Sr\n0.617253 0.623924 0.121161 Sr\n0.376076 0.621161 0.882747 Sr\n0.876076 0.878839 0.117253 Sr\n0.882747 0.376076 0.621161 Sr\n0.878839 0.117253 0.876076 Sr\n0.621161 0.882747 0.376076 Sr\n0.121161 0.617253 0.623924 Sr\n0.621161 0.617253 0.876076 Sr\n0.876076 0.621161 0.617253 Sr\n0.617253 0.876076 0.621161 Sr\n0.882747 0.123924 0.121161 Sr\n0.376076 0.878839 0.382747 Sr\n0.382747 0.376076 0.878839 Sr\n0.623924 0.378839 0.117253 Sr\n0.123924 0.121161 0.882747 Sr\n0.117253 0.623924 0.378839 Sr\n0.121161 0.882747 0.123924 Sr\n0.378839 0.117253 0.623924 Sr\n0.878839 0.382747 0.376076 Sr\n",
"nsites": 264,
"nelements": 3,
"elements": [
"O",
"Ga",
"Sr"
],
"chemical_system": "Ga-O-Sr",
"density": 4.581512626860275,
"density_atomic": 0.06090591844716197,
"volume": 4334.554124309435,
"volume_molar": 9.88761176834468,
"formula_full": "Sr72 Ga48 O144",
"formula_reduced": "Sr3(GaO3)2",
"formula_anonymous": "A2B3C6",
"energy": -1723.40184463,
"energy_per_atom": -6.528037290265151,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1624.47384463,
"band_gap": 3.5,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.516000Z",
"spacegroup": 205
}
]
}