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_above_hull&page=12192",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=12190",
"results": [
{
"id": "mp-1026409",
"created_at": "2022-09-04T14:40:05.401321Z",
"structure_string": "Hf1 Mg14 Sb1\n1.0\n6.401950 0.071498 0.000000\n-3.139056 5.437003 0.000000\n0.000000 0.000000 10.336241\nHf Mg Sb\n1 14 1\ndirect\n0.166039 0.833019 0.125000 Hf\n0.166218 0.333109 0.625000 Mg\n0.166728 0.833364 0.625000 Mg\n0.667237 0.335741 0.125000 Mg\n0.666234 0.332754 0.625000 Mg\n0.667237 0.831495 0.125000 Mg\n0.666234 0.833479 0.625000 Mg\n0.333941 0.163541 0.376084 Mg\n0.333941 0.163541 0.873916 Mg\n0.333941 0.670400 0.376084 Mg\n0.333941 0.670400 0.873916 Mg\n0.830736 0.165368 0.376038 Mg\n0.830736 0.165368 0.873962 Mg\n0.836182 0.668092 0.374125 Mg\n0.836182 0.668092 0.875875 Mg\n0.164474 0.332236 0.125000 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Hf",
"Mg",
"Sb"
],
"chemical_system": "Hf-Mg-Sb",
"density": 2.9373520362862737,
"density_atomic": 0.04418696666533831,
"volume": 362.09772264252115,
"volume_molar": 13.628771591429384,
"formula_full": "Hf1 Mg14 Sb1",
"formula_reduced": "HfMg14Sb",
"formula_anonymous": "ABC14",
"energy": -36.82131172,
"energy_per_atom": -2.3013319825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.62931172,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027156,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.173000Z",
"spacegroup": 38
},
{
"id": "mp-1113631",
"created_at": "2022-09-04T14:40:05.580806Z",
"structure_string": "Rb3 Cr1 F6\n1.0\n0.000000 4.603796 4.603796\n4.603796 0.000000 4.603796\n4.603796 4.603796 0.000000\nRb Cr F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Cr\n0.788359 0.211641 0.211641 F\n0.211641 0.788359 0.788359 F\n0.211641 0.788359 0.211641 F\n0.788359 0.211641 0.788359 F\n0.211641 0.211641 0.788359 F\n0.788359 0.788359 0.211641 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Cr",
"F"
],
"chemical_system": "Cr-F-Rb",
"density": 3.5940526326408873,
"density_atomic": 0.05124149482801307,
"volume": 195.15433797479943,
"volume_molar": 11.752468932088554,
"formula_full": "Rb3 Cr1 F6",
"formula_reduced": "Rb3CrF6",
"formula_anonymous": "AB3C6",
"energy": -54.81221893,
"energy_per_atom": -5.481221893,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.04121893,
"band_gap": 4.3963,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.9997844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.881000Z",
"spacegroup": 225
},
{
"id": "mp-1224685",
"created_at": "2022-09-04T14:40:03.437407Z",
"structure_string": "Ge7 H4 O22\n1.0\n0.020719 7.905153 0.020719\n0.020719 0.020719 7.905153\n7.905153 0.020719 0.020719\nGe H O\n7 4 22\ndirect\n0.145979 0.838517 0.145979 Ge\n0.838517 0.145979 0.145979 Ge\n0.145979 0.145979 0.838517 Ge\n0.853920 0.853920 0.853920 Ge\n0.492956 0.996544 0.996544 Ge\n0.996544 0.996544 0.492956 Ge\n0.996544 0.492956 0.996544 Ge\n0.178745 0.178745 0.178745 H\n0.799107 0.799107 0.176879 H\n0.176879 0.799107 0.799107 H\n0.799107 0.176879 0.799107 H\n0.107490 0.107490 0.107490 O\n0.882508 0.882508 0.108591 O\n0.108591 0.882508 0.882508 O\n0.882508 0.108591 0.882508 O\n0.370824 0.862669 0.126051 O\n0.126051 0.862669 0.370824 O\n0.127139 0.614454 0.127139 O\n0.614454 0.127139 0.127139 O\n0.862669 0.126051 0.370824 O\n0.862669 0.370824 0.126051 O\n0.370824 0.126051 0.862669 O\n0.127139 0.127139 0.614454 O\n0.126051 0.370824 0.862669 O\n0.622602 0.865550 0.865550 O\n0.865550 0.865550 0.622602 O\n0.865550 0.622602 0.865550 O\n0.594760 0.023378 0.594760 O\n0.023378 0.594760 0.594760 O\n0.594760 0.594760 0.023378 O\n0.678294 0.678294 0.250618 O\n0.250618 0.678294 0.678294 O\n0.678294 0.250618 0.678294 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Ge",
"H",
"O"
],
"chemical_system": "Ge-H-O",
"density": 2.905972274622225,
"density_atomic": 0.06680239524283804,
"volume": 493.9942629308336,
"volume_molar": 9.014857533339184,
"formula_full": "Ge7 H4 O22",
"formula_reduced": "Ge7(H2O11)2",
"formula_anonymous": "A4B7C22",
"energy": -192.04745168,
"energy_per_atom": -5.819619747878788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.93345168,
"band_gap": 0.0905,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9990572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.422000Z",
"spacegroup": 160
},
{
"id": "mp-1225137",
"created_at": "2022-09-04T14:40:04.025410Z",
"structure_string": "Eu1 Mg1 Ga3\n1.0\n4.344551 0.000000 0.000000\n0.000000 4.344551 0.000000\n2.172275 2.172275 5.705095\nEu Mg Ga\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Eu\n0.750000 0.250000 0.500000 Mg\n0.390371 0.390371 0.219257 Ga\n0.609629 0.609629 0.780743 Ga\n0.250000 0.750000 0.500000 Ga\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Eu",
"Mg",
"Ga"
],
"chemical_system": "Eu-Ga-Mg",
"density": 5.943618784740399,
"density_atomic": 0.046431992898801136,
"volume": 107.68437208580592,
"volume_molar": 12.96980892705876,
"formula_full": "Eu1 Mg1 Ga3",
"formula_reduced": "EuMgGa3",
"formula_anonymous": "ABC3",
"energy": -23.09933687,
"energy_per_atom": -4.619867374,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.09933687,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9326175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.761000Z",
"spacegroup": 119
},
{
"id": "mp-1013842",
"created_at": "2022-09-04T14:40:05.274053Z",
"structure_string": "Na12 Mn8 Ge12 O48\n1.0\n10.019062 0.001092 -3.542597\n-5.007798 8.673171 -3.540367\n-0.000998 0.001000 10.624966\nNa Mn Ge O\n12 8 12 48\ndirect\n0.625029 0.250036 0.874901 Na\n0.875217 0.750432 0.625041 Na\n0.749967 0.625007 0.875073 Na\n0.249764 0.875191 0.624762 Na\n0.874996 0.625372 0.250134 Na\n0.625149 0.875084 0.750125 Na\n0.374971 0.749964 0.125098 Na\n0.124783 0.249568 0.374958 Na\n0.250033 0.374993 0.124927 Na\n0.750236 0.124810 0.375238 Na\n0.125004 0.374628 0.749866 Na\n0.374850 0.124916 0.249874 Na\n0.500001 0.500000 0.499999 Mn\n0.500002 0.500002 0.000000 Mn\n0.499999 0.000000 0.500001 Mn\n0.000000 0.499999 0.499998 Mn\n0.500001 0.000001 0.000001 Mn\n0.000000 0.000001 0.500001 Mn\n0.000000 0.500001 0.000000 Mn\n0.000001 0.999999 0.999999 Mn\n0.874933 0.124838 0.749770 Ge\n0.125064 0.875157 0.250229 Ge\n0.250074 0.624990 0.375003 Ge\n0.124993 0.749981 0.875048 Ge\n0.750194 0.875080 0.125158 Ge\n0.374825 0.249877 0.625013 Ge\n0.625178 0.750124 0.374990 Ge\n0.875004 0.250020 0.124954 Ge\n0.249807 0.124918 0.874842 Ge\n0.749925 0.375011 0.624997 Ge\n0.374946 0.624997 0.750030 Ge\n0.625052 0.375001 0.249972 Ge\n0.805384 0.417901 0.818690 O\n0.081084 0.886660 0.400252 O\n0.681312 0.099187 0.986693 O\n0.694741 0.513543 0.612579 O\n0.694462 0.681136 0.081528 O\n0.513266 0.612464 0.694620 O\n0.099336 0.612652 0.418043 O\n0.612048 0.694617 0.513228 O\n0.400832 0.818740 0.513536 O\n0.887042 0.986633 0.805490 O\n0.986471 0.805214 0.887246 O\n0.081987 0.694609 0.681271 O\n0.612752 0.417952 0.099192 O\n0.513218 0.400888 0.818717 O\n0.681293 0.082155 0.694493 O\n0.418466 0.099587 0.612958 O\n0.818751 0.513352 0.400682 O\n0.401146 0.082556 0.887953 O\n0.099790 0.986434 0.680883 O\n0.599168 0.181258 0.486462 O\n0.986851 0.681403 0.098911 O\n0.819112 0.805569 0.418924 O\n0.887422 0.400973 0.082198 O\n0.805521 0.887653 0.986769 O\n0.194616 0.582098 0.181308 O\n0.918914 0.113339 0.599749 O\n0.318690 0.900814 0.013309 O\n0.305259 0.486457 0.387421 O\n0.305541 0.318867 0.918475 O\n0.486733 0.387536 0.305380 O\n0.900664 0.387346 0.581954 O\n0.387952 0.305386 0.486773 O\n0.194478 0.112348 0.013230 O\n0.112577 0.599030 0.917802 O\n0.180889 0.194432 0.581077 O\n0.582227 0.181226 0.194810 O\n0.013150 0.318597 0.901090 O\n0.900212 0.013569 0.319118 O\n0.598855 0.917445 0.112047 O\n0.181247 0.486647 0.599317 O\n0.581533 0.900414 0.387042 O\n0.318707 0.917844 0.305507 O\n0.486782 0.599112 0.181284 O\n0.387247 0.582047 0.900808 O\n0.918012 0.305390 0.318726 O\n0.013531 0.194786 0.112754 O\n0.112957 0.013365 0.194508 O\n0.417773 0.818774 0.805190 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Mn",
"Ge",
"O"
],
"chemical_system": "Ge-Mn-Na-O",
"density": 4.235216317163896,
"density_atomic": 0.08664021635162017,
"volume": 923.358728414625,
"volume_molar": 6.950745293109355,
"formula_full": "Na12 Mn8 Ge12 O48",
"formula_reduced": "Na3Mn2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -538.09005945,
"energy_per_atom": -6.726125743125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -491.7700594500001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.447000Z",
"spacegroup": 230
},
{
"id": "mp-1262698",
"created_at": "2022-09-04T14:40:05.305143Z",
"structure_string": "Al1 Fe3 F15\n1.0\n9.018819 0.083468 3.422898\n1.273420 5.016414 1.344490\n-0.197042 -0.076534 5.343124\nAl Fe F\n1 3 15\ndirect\n0.833333 0.500000 0.500000 Al\n0.012315 0.000680 0.000680 Fe\n0.333333 0.000000 0.000000 Fe\n0.654352 0.999320 0.999320 Fe\n0.170372 0.821949 0.189755 F\n0.496295 0.810245 0.178051 F\n0.833333 0.802135 0.197865 F\n0.170372 0.189755 0.821949 F\n0.496295 0.178051 0.810245 F\n0.833333 0.197865 0.802135 F\n0.257631 0.229056 0.229056 F\n0.582177 0.234010 0.234010 F\n0.912226 0.255694 0.255694 F\n0.084490 0.765990 0.765990 F\n0.409035 0.770944 0.770944 F\n0.754441 0.744306 0.744306 F\n0.011981 0.497296 0.497296 F\n0.333333 0.500000 0.500000 F\n0.654686 0.502704 0.502704 F\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Al",
"Fe",
"F"
],
"chemical_system": "Al-F-Fe",
"density": 3.248243697046597,
"density_atomic": 0.07751240479553863,
"volume": 245.12205562603808,
"volume_molar": 7.769260644002901,
"formula_full": "Al1 Fe3 F15",
"formula_reduced": "AlFe3F15",
"formula_anonymous": "AB3C15",
"energy": -101.3731473,
"energy_per_atom": -5.335428805263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.67514729999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.971000Z",
"spacegroup": 12
},
{
"id": "mp-770649",
"created_at": "2022-09-04T14:40:07.569461Z",
"structure_string": "Li5 Nb1 O5\n1.0\n2.032607 4.931765 0.000000\n-2.032607 4.931765 0.000000\n0.000000 1.905607 5.567991\nLi Nb O\n5 1 5\ndirect\n0.712955 0.712955 0.656329 Li\n0.692283 0.692283 0.140247 Li\n0.000000 0.000000 0.500000 Li\n0.307717 0.307717 0.859753 Li\n0.287045 0.287045 0.343671 Li\n0.000000 0.000000 0.000000 Nb\n0.854961 0.854961 0.825311 O\n0.842078 0.842078 0.317493 O\n0.500000 0.500000 0.000000 O\n0.157922 0.157922 0.682507 O\n0.145039 0.145039 0.174689 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Li",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O",
"density": 3.088230200529213,
"density_atomic": 0.09853905064249636,
"volume": 111.6308704851282,
"volume_molar": 6.111425592934287,
"formula_full": "Li5 Nb1 O5",
"formula_reduced": "Li5NbO5",
"formula_anonymous": "AB5C5",
"energy": -72.34989963,
"energy_per_atom": -6.577263602727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.91489963,
"band_gap": 2.9243,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000297,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.045000Z",
"spacegroup": 12
},
{
"id": "mp-3583",
"created_at": "2022-09-04T14:40:08.298727Z",
"structure_string": "U2 As1 N2\n1.0\n1.911289 -3.310449 0.000000\n1.911289 3.310449 0.000000\n0.000000 0.000000 6.750346\nU As N\n2 1 2\ndirect\n0.666667 0.333333 0.710202 U\n0.333333 0.666667 0.289798 U\n0.000000 0.000000 0.000000 As\n0.333333 0.666667 0.625919 N\n0.666667 0.333333 0.374081 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"U",
"As",
"N"
],
"chemical_system": "As-N-U",
"density": 11.255193974185236,
"density_atomic": 0.058532990458388355,
"volume": 85.42191268280656,
"volume_molar": 10.288455643285808,
"formula_full": "U2 As1 N2",
"formula_reduced": "U2AsN2",
"formula_anonymous": "AB2C2",
"energy": -51.17835487,
"energy_per_atom": -10.235670974,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.45635487,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9852358,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.992000Z",
"spacegroup": 164
},
{
"id": "mp-17541",
"created_at": "2022-09-04T14:40:08.309219Z",
"structure_string": "K4 Sr4 V4 O16\n1.0\n5.963366 0.000000 0.000000\n0.000000 7.548484 0.000000\n0.000000 0.000000 10.118539\nK Sr V O\n4 4 4 16\ndirect\n0.250000 0.157529 0.924011 K\n0.750000 0.842471 0.075989 K\n0.250000 0.657529 0.575989 K\n0.750000 0.342471 0.424011 K\n0.250000 0.003418 0.298264 Sr\n0.750000 0.996582 0.701736 Sr\n0.250000 0.503418 0.201736 Sr\n0.750000 0.496582 0.798264 Sr\n0.250000 0.722141 0.915838 V\n0.750000 0.277859 0.084162 V\n0.250000 0.222141 0.584162 V\n0.750000 0.777859 0.415838 V\n0.508319 0.219828 0.172780 O\n0.008319 0.780172 0.827220 O\n0.991681 0.719828 0.327220 O\n0.491681 0.280172 0.672780 O\n0.491681 0.780172 0.827220 O\n0.991681 0.219828 0.172780 O\n0.008319 0.280172 0.672780 O\n0.508319 0.719828 0.327220 O\n0.250000 0.824203 0.071276 O\n0.750000 0.175797 0.928724 O\n0.250000 0.324203 0.428724 O\n0.750000 0.675797 0.571276 O\n0.750000 0.502584 0.056188 O\n0.250000 0.497416 0.943812 O\n0.750000 0.002584 0.443812 O\n0.250000 0.997416 0.556188 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Sr",
"V",
"O"
],
"chemical_system": "K-O-Sr-V",
"density": 3.5240346806795646,
"density_atomic": 0.061473652485939015,
"volume": 455.47968711318225,
"volume_molar": 9.796295675415505,
"formula_full": "K4 Sr4 V4 O16",
"formula_reduced": "KSrVO4",
"formula_anonymous": "ABCD4",
"energy": -204.75712508,
"energy_per_atom": -7.312754467142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.96512508,
"band_gap": 3.49,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023773,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.496000Z",
"spacegroup": 62
},
{
"id": "mp-676752",
"created_at": "2022-09-04T14:40:08.461005Z",
"structure_string": "Li20 Fe10 Cl40\n1.0\n7.270667 0.000000 0.000000\n3.628297 6.441935 0.000000\n3.014692 2.511479 29.980363\nLi Fe Cl\n20 10 40\ndirect\n0.445021 0.609885 0.009207 Li\n0.001444 0.491157 0.006054 Li\n0.807868 0.303736 0.100622 Li\n0.106070 0.089077 0.202016 Li\n0.399121 0.898512 0.300530 Li\n0.706048 0.688999 0.406246 Li\n0.990176 0.011474 0.499461 Li\n0.003365 0.496876 0.498151 Li\n0.106914 0.629748 0.677310 Li\n0.273225 0.359587 0.594205 Li\n0.602799 0.592277 0.695563 Li\n0.606264 0.107671 0.696662 Li\n0.805100 0.290347 0.595173 Li\n0.705677 0.218626 0.892249 Li\n0.874820 0.962152 0.798632 Li\n0.190402 0.208214 0.907332 Li\n0.204969 0.697019 0.902061 Li\n0.484313 0.935010 0.571743 Li\n0.083874 0.512623 0.782235 Li\n0.683787 0.117153 0.984475 Li\n0.805049 0.791503 0.105785 Fe\n0.284872 0.308585 0.103777 Fe\n0.602115 0.097538 0.201235 Fe\n0.897996 0.901852 0.299299 Fe\n0.204144 0.689046 0.399265 Fe\n0.399648 0.399206 0.299846 Fe\n0.488553 0.504429 0.493799 Fe\n0.097897 0.097035 0.699446 Fe\n0.414760 0.884780 0.804047 Fe\n0.682924 0.709595 0.895887 Fe\n0.672682 0.651174 0.053037 Cl\n0.954915 0.451220 0.149786 Cl\n0.142334 0.647950 0.055073 Cl\n0.150977 0.174619 0.055192 Cl\n0.457286 0.417451 0.150030 Cl\n0.272932 0.242938 0.248710 Cl\n0.454548 0.957102 0.150401 Cl\n0.560266 0.056464 0.343587 Cl\n0.747559 0.243784 0.250548 Cl\n0.645307 0.147103 0.059236 Cl\n0.930633 0.955053 0.152732 Cl\n0.741932 0.779544 0.250743 Cl\n0.060305 0.013805 0.347796 Cl\n0.880694 0.827797 0.444832 Cl\n0.054479 0.555434 0.346330 Cl\n0.238901 0.747371 0.253678 Cl\n0.165548 0.655794 0.542041 Cl\n0.355029 0.834890 0.446294 Cl\n0.527346 0.553762 0.349474 Cl\n0.342654 0.366375 0.447887 Cl\n0.661205 0.615145 0.545811 Cl\n0.450886 0.440564 0.651111 Cl\n0.632326 0.164185 0.549400 Cl\n0.825881 0.356979 0.453391 Cl\n0.957186 0.439765 0.653272 Cl\n0.770383 0.249390 0.745103 Cl\n0.140990 0.168814 0.551918 Cl\n0.938316 0.974473 0.651798 Cl\n0.273981 0.203303 0.749832 Cl\n0.068606 0.038350 0.849168 Cl\n0.366437 0.847076 0.944463 Cl\n0.238946 0.749958 0.751857 Cl\n0.553724 0.048000 0.849767 Cl\n0.435375 0.948433 0.655679 Cl\n0.544134 0.559039 0.849628 Cl\n0.747548 0.757606 0.754428 Cl\n0.861751 0.826210 0.945256 Cl\n0.840818 0.350029 0.948204 Cl\n0.033486 0.555754 0.856877 Cl\n0.367478 0.348583 0.948320 Cl\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Li",
"Fe",
"Cl"
],
"chemical_system": "Cl-Fe-Li",
"density": 2.5015665721220572,
"density_atomic": 0.0498506195837413,
"volume": 1404.1951852255493,
"volume_molar": 12.08037294277504,
"formula_full": "Li20 Fe10 Cl40",
"formula_reduced": "Li2FeCl4",
"formula_anonymous": "AB2C4",
"energy": -300.45908688000003,
"energy_per_atom": -4.292272669714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.89908688,
"band_gap": 0.0066999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0655087,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.814000Z",
"spacegroup": 1
},
{
"id": "mp-1102696",
"created_at": "2022-09-04T14:40:08.865531Z",
"structure_string": "Ni1 N6 O4\n1.0\n0.035897 0.000000 5.676729\n-4.627276 3.227904 2.124031\n-4.627276 -3.227904 2.124031\nNi N O\n1 6 4\ndirect\n0.000000 0.000000 0.000000 Ni\n0.005569 0.208722 0.208722 N\n0.994431 0.791278 0.791278 N\n0.757797 0.259764 0.856646 N\n0.757797 0.856646 0.259764 N\n0.242203 0.740236 0.143354 N\n0.242203 0.143354 0.740236 N\n0.793546 0.307406 0.307406 O\n0.206454 0.692594 0.692594 O\n0.220631 0.206165 0.206165 O\n0.779369 0.793835 0.793835 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ni",
"N",
"O"
],
"chemical_system": "N-Ni-O",
"density": 2.018469399862232,
"density_atomic": 0.0646784691179471,
"volume": 170.0720525703924,
"volume_molar": 9.31088945382748,
"formula_full": "Ni1 N6 O4",
"formula_reduced": "Ni(N3O2)2",
"formula_anonymous": "AB4C6",
"energy": -59.72318057,
"energy_per_atom": -5.429380051818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.43418057,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9993232,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.555000Z",
"spacegroup": 12
},
{
"id": "mp-1213302",
"created_at": "2022-09-04T14:40:03.455291Z",
"structure_string": "Cs4 Tb4 P8 O28\n1.0\n-7.749340 0.000000 2.013237\n0.066924 0.000000 -8.924604\n0.000000 -11.117313 0.000000\nCs Tb P O\n4 4 8 28\ndirect\n0.811936 0.944407 0.314796 Cs\n0.188064 0.055593 0.685204 Cs\n0.188064 0.555593 0.814796 Cs\n0.811936 0.444407 0.185204 Cs\n0.762016 0.742739 0.900844 Tb\n0.237984 0.257261 0.099156 Tb\n0.237984 0.757261 0.400844 Tb\n0.762016 0.242739 0.599156 Tb\n0.570264 0.810524 0.631852 P\n0.429736 0.189476 0.368148 P\n0.429736 0.689476 0.131852 P\n0.570264 0.310524 0.868148 P\n0.865740 0.674664 0.597929 P\n0.134260 0.325336 0.402071 P\n0.134260 0.825336 0.097929 P\n0.865740 0.174664 0.902071 P\n0.391579 0.767747 0.572856 O\n0.608421 0.232253 0.427144 O\n0.608421 0.732253 0.072857 O\n0.391579 0.267747 0.927144 O\n0.913263 0.738270 0.725265 O\n0.086737 0.261730 0.274735 O\n0.086737 0.761730 0.225265 O\n0.913263 0.238270 0.774735 O\n0.557570 0.765231 0.765076 O\n0.442430 0.234769 0.234924 O\n0.442430 0.734769 0.265076 O\n0.557570 0.265231 0.734924 O\n0.670576 0.978427 0.607391 O\n0.329424 0.021573 0.392609 O\n0.329424 0.521573 0.107391 O\n0.670576 0.478427 0.892609 O\n0.847230 0.001330 0.910577 O\n0.152770 0.998670 0.089423 O\n0.152770 0.498670 0.410577 O\n0.847230 0.501330 0.589423 O\n0.676838 0.700680 0.563554 O\n0.323162 0.299320 0.436446 O\n0.323162 0.799320 0.063554 O\n0.676838 0.200680 0.936446 O\n0.007058 0.731798 0.004320 O\n0.992942 0.268202 0.995680 O\n0.992942 0.768202 0.504320 O\n0.007058 0.231798 0.495680 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Cs",
"Tb",
"P",
"O"
],
"chemical_system": "Cs-O-P-Tb",
"density": 4.031603763569929,
"density_atomic": 0.05733846603364868,
"volume": 767.3731622708376,
"volume_molar": 10.502793633275695,
"formula_full": "Cs4 Tb4 P8 O28",
"formula_reduced": "CsTbP2O7",
"formula_anonymous": "ABC2D7",
"energy": -342.39734411,
"energy_per_atom": -7.781757820681818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.16134411,
"band_gap": 5.1362,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.290000Z",
"spacegroup": 14
}
]
}