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=12181",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12179",
"results": [
{
"id": "mp-1228810",
"created_at": "2022-09-04T14:41:15.700700Z",
"structure_string": "As4 Ir4 Se4\n1.0\n6.020357 0.000000 0.000000\n0.000000 6.020357 0.000000\n0.000000 0.000000 6.020357\nAs Ir Se\n4 4 4\ndirect\n0.120314 0.879686 0.379686 As\n0.879686 0.379686 0.120314 As\n0.379686 0.120314 0.879686 As\n0.620314 0.620314 0.620314 As\n0.504447 0.495553 0.995553 Ir\n0.495553 0.995553 0.504447 Ir\n0.995553 0.504447 0.495553 Ir\n0.004447 0.004447 0.004447 Ir\n0.882504 0.117496 0.617496 Se\n0.117496 0.617496 0.882504 Se\n0.617496 0.882504 0.117496 Se\n0.382504 0.382504 0.382504 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"As",
"Ir",
"Se"
],
"chemical_system": "As-Ir-Se",
"density": 10.535185716062182,
"density_atomic": 0.0549938988514772,
"volume": 218.2060237701744,
"volume_molar": 10.9505615818658,
"formula_full": "As4 Ir4 Se4",
"formula_reduced": "AsIrSe",
"formula_anonymous": "ABC",
"energy": -76.05476354000001,
"energy_per_atom": -6.337896961666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.16676354,
"band_gap": 1.4699,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.904000Z",
"spacegroup": 198
},
{
"id": "mp-707532",
"created_at": "2022-09-04T14:41:15.847253Z",
"structure_string": "Na4 H32 Se4 N4 O24\n1.0\n6.427197 0.000000 0.000000\n0.000000 8.470907 0.000000\n0.000000 0.000000 13.225220\nNa H Se N O\n4 32 4 4 24\ndirect\n0.595209 0.739148 0.989232 Na\n0.095209 0.760852 0.010768 Na\n0.404791 0.239148 0.510768 Na\n0.904791 0.260852 0.489232 Na\n0.307502 0.777019 0.810862 H\n0.807502 0.722981 0.189138 H\n0.692498 0.277019 0.689138 H\n0.192498 0.222981 0.310862 H\n0.261793 0.601889 0.846245 H\n0.761793 0.898111 0.153755 H\n0.738207 0.101889 0.653755 H\n0.238207 0.398111 0.346245 H\n0.143286 0.528121 0.584895 H\n0.643286 0.971879 0.415105 H\n0.856714 0.028121 0.915105 H\n0.356714 0.471879 0.084895 H\n0.873030 0.903845 0.829734 H\n0.373030 0.596155 0.170266 H\n0.126970 0.403845 0.670266 H\n0.626970 0.096155 0.329734 H\n0.731265 0.743162 0.649632 H\n0.231265 0.756838 0.350368 H\n0.268735 0.243162 0.850368 H\n0.768735 0.256838 0.149632 H\n0.632468 0.577379 0.705608 H\n0.132468 0.922621 0.294392 H\n0.367532 0.077379 0.794392 H\n0.867532 0.422621 0.205608 H\n0.638924 0.591030 0.577326 H\n0.138924 0.908970 0.422674 H\n0.361076 0.091030 0.922674 H\n0.861076 0.408970 0.077326 H\n0.476252 0.709554 0.643561 H\n0.976252 0.790446 0.356439 H\n0.523748 0.209554 0.856439 H\n0.023748 0.290446 0.143561 H\n0.115853 0.904385 0.628749 Se\n0.615853 0.595615 0.371251 Se\n0.884147 0.404385 0.871251 Se\n0.384147 0.095615 0.128749 Se\n0.119470 0.845553 0.355977 N\n0.619470 0.654447 0.644023 N\n0.880530 0.345553 0.144023 N\n0.380530 0.154447 0.855977 N\n0.313740 0.918436 0.711780 O\n0.813740 0.581564 0.288220 O\n0.686260 0.418436 0.788220 O\n0.186260 0.081564 0.211780 O\n0.885719 0.923938 0.689475 O\n0.385719 0.576062 0.310525 O\n0.114281 0.423938 0.810525 O\n0.614281 0.076062 0.189475 O\n0.128505 0.729151 0.572954 O\n0.628505 0.770849 0.427046 O\n0.871495 0.229151 0.927046 O\n0.371495 0.270849 0.072954 O\n0.361886 0.956596 0.039247 O\n0.861886 0.543404 0.960753 O\n0.638114 0.456596 0.460753 O\n0.138114 0.043404 0.539247 O\n0.822642 0.796610 0.131288 O\n0.322642 0.703390 0.868712 O\n0.177358 0.296610 0.368712 O\n0.677358 0.203390 0.631288 O\n0.850368 0.912357 0.903421 O\n0.350368 0.587643 0.096579 O\n0.149632 0.412357 0.596579 O\n0.649632 0.087643 0.403421 O\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Na",
"H",
"Se",
"N",
"O"
],
"chemical_system": "H-N-Na-O-Se",
"density": 2.029596434625751,
"density_atomic": 0.09443967461335401,
"volume": 720.0363647841775,
"volume_molar": 6.376706383895624,
"formula_full": "Na4 H32 Se4 N4 O24",
"formula_reduced": "NaH8SeNO6",
"formula_anonymous": "ABCD6E8",
"energy": -361.22553376,
"energy_per_atom": -5.312140202352942,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.29353376,
"band_gap": 3.8639,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.086000Z",
"spacegroup": 19
},
{
"id": "mp-13590",
"created_at": "2022-09-04T14:41:15.459716Z",
"structure_string": "Li1 B1 C4 N4\n1.0\n5.551195 0.000000 0.000000\n0.000000 5.551195 0.000000\n0.000000 0.000000 5.551195\nLi B C N\n1 1 4 4\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 B\n0.834725 0.165275 0.165275 C\n0.165275 0.165275 0.834725 C\n0.165275 0.834725 0.165275 C\n0.834725 0.834725 0.834725 C\n0.713829 0.286171 0.286171 N\n0.286171 0.286171 0.713829 N\n0.286171 0.713829 0.286171 N\n0.713829 0.713829 0.713829 N\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"B",
"C",
"N"
],
"chemical_system": "B-C-Li-N",
"density": 1.1825348451798459,
"density_atomic": 0.058457541960857846,
"volume": 171.06432574082274,
"volume_molar": 10.301734486257256,
"formula_full": "Li1 B1 C4 N4",
"formula_reduced": "LiB(CN)4",
"formula_anonymous": "ABC4D4",
"energy": -80.45262299000001,
"energy_per_atom": -8.045262299000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.00862299,
"band_gap": 6.3395,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.193000Z",
"spacegroup": 215
},
{
"id": "mp-1032264",
"created_at": "2022-09-04T14:41:21.057008Z",
"structure_string": "Hf1 Mg6 Cu1 O8\n1.0\n9.093025 -0.000000 0.000000\n-0.000000 4.307965 0.000000\n0.000000 0.000000 4.307965\nHf Mg Cu O\n1 6 1 8\ndirect\n0.500000 0.000000 -0.000000 Hf\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.227909 -0.000000 0.500000 Mg\n0.772091 0.000000 0.500000 Mg\n0.227909 0.500000 -0.000000 Mg\n0.772091 0.500000 0.000000 Mg\n-0.000000 -0.000000 -0.000000 Cu\n0.272997 0.000000 0.000000 O\n0.727003 -0.000000 -0.000000 O\n0.247790 0.500000 0.500000 O\n0.752210 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"Cu",
"O"
],
"chemical_system": "Cu-Hf-Mg-O",
"density": 5.076089185970249,
"density_atomic": 0.09481286392166148,
"volume": 168.75347224211998,
"volume_molar": 6.351607272379996,
"formula_full": "Hf1 Mg6 Cu1 O8",
"formula_reduced": "HfMg6CuO8",
"formula_anonymous": "ABC6D8",
"energy": -106.6159453,
"energy_per_atom": -6.66349658125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.1199453,
"band_gap": 1.6382000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.216000Z",
"spacegroup": 123
},
{
"id": "mp-560585",
"created_at": "2022-09-04T14:41:15.382385Z",
"structure_string": "P6 Ir2 O18\n1.0\n5.095763 0.000000 0.000000\n-0.311634 7.054432 0.000000\n-0.441468 -1.548170 10.350147\nP Ir O\n6 2 18\ndirect\n0.501194 0.327880 0.638656 P\n0.498806 0.672120 0.361344 P\n0.476032 0.038394 0.817898 P\n0.523968 0.961606 0.182102 P\n0.237302 0.315482 0.228490 P\n0.762698 0.684518 0.771510 P\n0.000000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.327758 0.883756 0.072702 O\n0.672242 0.116244 0.927298 O\n0.458438 0.871594 0.310355 O\n0.541562 0.128406 0.689645 O\n0.621806 0.475761 0.762236 O\n0.378194 0.524239 0.237764 O\n0.916859 0.701073 0.653633 O\n0.083141 0.298927 0.346367 O\n0.665251 0.334789 0.522558 O\n0.334749 0.665211 0.477442 O\n0.487430 0.183196 0.231952 O\n0.512570 0.816804 0.768048 O\n0.901887 0.727009 0.903606 O\n0.098113 0.272991 0.096394 O\n0.810552 0.930970 0.158645 O\n0.189448 0.069030 0.841355 O\n0.791355 0.651973 0.379542 O\n0.208645 0.348027 0.620458 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"P",
"Ir",
"O"
],
"chemical_system": "Ir-O-P",
"density": 3.8304791248719483,
"density_atomic": 0.06988042817825396,
"volume": 372.0641197801206,
"volume_molar": 8.617778850236103,
"formula_full": "P6 Ir2 O18",
"formula_reduced": "P3IrO9",
"formula_anonymous": "AB3C9",
"energy": -197.66327356,
"energy_per_atom": -7.6024335984615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.29727356,
"band_gap": 2.2440999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.252000Z",
"spacegroup": 2
},
{
"id": "mp-861568",
"created_at": "2022-09-04T14:41:15.366890Z",
"structure_string": "Mn4 O4 F4\n1.0\n-0.924175 3.579797 0.907551\n-2.897065 -0.827817 -7.730740\n-4.449409 -3.300727 0.555245\nMn O F\n4 4 4\ndirect\n0.134356 0.192362 0.575907 Mn\n0.865621 0.807645 0.424082 Mn\n0.134524 0.692340 0.075818 Mn\n0.865489 0.307662 0.924178 Mn\n0.665746 0.713588 0.117062 O\n0.665586 0.213698 0.617075 O\n0.334265 0.286410 0.882939 O\n0.334418 0.786298 0.382928 O\n0.073111 0.412866 0.234671 F\n0.073243 0.912834 0.734654 F\n0.926868 0.587133 0.765327 F\n0.926775 0.087164 0.265360 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.7751686641079645,
"density_atomic": 0.07583604608464431,
"volume": 158.2360977338694,
"volume_molar": 7.941000448887322,
"formula_full": "Mn4 O4 F4",
"formula_reduced": "MnOF",
"formula_anonymous": "ABC",
"energy": -92.41075714,
"energy_per_atom": -7.700896428333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.14275714,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.393000Z",
"spacegroup": 12
},
{
"id": "mp-570848",
"created_at": "2022-09-04T14:41:20.094308Z",
"structure_string": "Hg4 C4 N8\n1.0\n7.126571 0.000000 0.000000\n0.000000 5.579729 0.000000\n0.000000 2.856435 6.692044\nHg C N\n4 4 8\ndirect\n0.874847 0.992152 0.255988 Hg\n0.125153 0.007848 0.744012 Hg\n0.374847 0.007848 0.244012 Hg\n0.625153 0.992152 0.755988 Hg\n0.372978 0.570975 0.769594 C\n0.127022 0.570975 0.269594 C\n0.627022 0.429025 0.230406 C\n0.872978 0.429025 0.730406 C\n0.626750 0.178896 0.287375 N\n0.874880 0.659713 0.683640 N\n0.374880 0.340287 0.816360 N\n0.373250 0.821104 0.712625 N\n0.125120 0.340287 0.316360 N\n0.873250 0.178896 0.787375 N\n0.126750 0.821104 0.212625 N\n0.625120 0.659713 0.183640 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Hg",
"C",
"N"
],
"chemical_system": "C-Hg-N",
"density": 6.005893846928133,
"density_atomic": 0.060126714350186655,
"volume": 266.10467864273596,
"volume_molar": 10.015748948007012,
"formula_full": "Hg4 C4 N8",
"formula_reduced": "HgCN2",
"formula_anonymous": "ABC2",
"energy": -99.94814034,
"energy_per_atom": -6.24675877125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.06014034,
"band_gap": 1.9453,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.047000Z",
"spacegroup": 14
},
{
"id": "mp-1215743",
"created_at": "2022-09-04T14:41:17.784669Z",
"structure_string": "Zn4 Ga4 Fe4 O16\n1.0\n4.244315 -4.244314 0.000001\n-4.250109 -4.250108 0.000001\n0.000000 0.000002 -8.510240\nZn Ga Fe O\n4 4 4 16\ndirect\n0.000000 0.249999 0.124175 Zn\n0.500000 0.750000 0.624175 Zn\n0.500000 0.250000 0.375825 Zn\n0.000000 0.750000 0.875825 Zn\n0.750000 0.750001 0.250000 Ga\n0.250000 0.249999 0.750000 Ga\n0.250000 0.750001 0.250000 Ga\n0.750000 0.249999 0.750000 Ga\n0.000002 0.500000 0.500001 Fe\n0.500000 0.500001 0.000000 Fe\n0.500000 0.000001 0.000000 Fe\n0.999998 0.000001 0.499999 Fe\n0.229678 0.750002 0.487537 O\n0.729678 0.249998 0.987537 O\n0.770322 0.750002 0.487537 O\n0.270322 0.249998 0.987537 O\n0.270322 0.750002 0.012463 O\n0.770322 0.249998 0.512463 O\n0.729678 0.750002 0.012463 O\n0.229678 0.249998 0.512463 O\n0.000000 0.975542 0.259769 O\n0.500000 0.475542 0.759769 O\n0.000000 0.524458 0.259769 O\n0.500000 0.024457 0.759769 O\n0.500000 0.524458 0.240232 O\n0.000000 0.024458 0.740230 O\n0.500000 0.975542 0.240231 O\n0.000000 0.475542 0.740231 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Zn",
"Ga",
"Fe",
"O"
],
"chemical_system": "Fe-Ga-O-Zn",
"density": 5.516030131792191,
"density_atomic": 0.09119660127351283,
"volume": 307.02898582836036,
"volume_molar": 6.60347060735154,
"formula_full": "Zn4 Ga4 Fe4 O16",
"formula_reduced": "ZnGaFeO4",
"formula_anonymous": "ABCD4",
"energy": -184.95487321,
"energy_per_atom": -6.6055311860714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.93887321,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.182000Z",
"spacegroup": 74
},
{
"id": "mp-1035646",
"created_at": "2022-09-04T14:41:20.526942Z",
"structure_string": "K1 Mg14 Sb1 O16\n1.0\n8.728760 0.000000 0.000000\n0.000000 8.825059 0.000000\n0.000000 0.000000 4.453127\nK Mg Sb O\n1 14 1 16\ndirect\n-0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.235983 0.500000 Mg\n-0.000000 0.764017 0.500000 Mg\n0.500000 0.247042 0.500000 Mg\n0.500000 0.752958 0.500000 Mg\n0.253220 0.000000 0.500000 Mg\n0.261443 0.500000 0.500000 Mg\n0.746780 0.000000 0.500000 Mg\n0.738557 0.500000 0.500000 Mg\n0.258689 0.242261 -0.000000 Mg\n0.258689 0.757739 -0.000000 Mg\n0.741311 0.242261 0.000000 Mg\n0.741311 0.757739 0.000000 Mg\n-0.000000 0.500000 0.000000 Sb\n0.276087 0.000000 0.000000 O\n0.265403 0.500000 0.000000 O\n0.723913 0.000000 -0.000000 O\n0.734597 0.500000 -0.000000 O\n0.249708 0.251529 0.500000 O\n0.249708 0.748471 0.500000 O\n0.750292 0.251529 0.500000 O\n0.750292 0.748471 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.259689 0.000000 O\n-0.000000 0.740311 -0.000000 O\n0.500000 0.254285 0.000000 O\n0.500000 0.745715 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"Mg",
"Sb",
"O"
],
"chemical_system": "K-Mg-O-Sb",
"density": 3.665032407344262,
"density_atomic": 0.09328562532502738,
"volume": 343.03248639332213,
"volume_molar": 6.455593494729283,
"formula_full": "K1 Mg14 Sb1 O16",
"formula_reduced": "KMg14SbO16",
"formula_anonymous": "ABC14D16",
"energy": -193.16498152,
"energy_per_atom": -6.0364056725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.17298152,
"band_gap": 5.1607,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.063000Z",
"spacegroup": 47
},
{
"id": "mp-1181265",
"created_at": "2022-09-04T14:41:19.239506Z",
"structure_string": "H16\n1.0\n6.061511 0.000000 0.000000\n0.000000 6.507494 0.000000\n0.000000 0.000000 9.083183\nH\n16\ndirect\n0.750000 0.114251 0.817708 H\n0.750000 0.385749 0.317708 H\n0.250000 0.885749 0.182292 H\n0.250000 0.614251 0.682292 H\n0.750000 0.204237 0.049089 H\n0.750000 0.295763 0.549089 H\n0.250000 0.795763 0.950911 H\n0.250000 0.704237 0.450911 H\n0.903664 0.205616 0.044758 H\n0.596336 0.294384 0.544758 H\n0.403664 0.794384 0.955242 H\n0.096336 0.705616 0.455242 H\n0.096336 0.794384 0.955242 H\n0.403664 0.705616 0.455242 H\n0.596336 0.205616 0.044758 H\n0.903664 0.294384 0.544758 H\n",
"nsites": 16,
"nelements": 1,
"elements": [
"H"
],
"chemical_system": "H",
"density": 0.07474308556607644,
"density_atomic": 0.04465676352473224,
"volume": 358.28839210747384,
"volume_molar": 13.485394562158001,
"formula_full": "H16",
"formula_reduced": "H",
"formula_anonymous": "A",
"energy": -35.19699029,
"energy_per_atom": -2.199811893125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.19699029,
"band_gap": 1.5177999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.321000Z",
"spacegroup": 62
},
{
"id": "mp-1246756",
"created_at": "2022-09-04T14:41:15.294352Z",
"structure_string": "Cs4 Cu4 N4\n1.0\n11.600650 0.000000 0.000000\n0.000000 3.613756 -0.000000\n0.000000 0.000000 6.550419\nCs Cu N\n4 4 4\ndirect\n0.657551 0.250000 0.071369 Cs\n0.157551 0.250000 0.428631 Cs\n0.342449 0.750000 0.928631 Cs\n0.842449 0.750000 0.571369 Cs\n0.558036 0.250000 0.592677 Cu\n0.058036 0.250000 0.907323 Cu\n0.441964 0.750000 0.407323 Cu\n0.941964 0.750000 0.092677 Cu\n0.925674 0.250000 0.137939 N\n0.425674 0.250000 0.362061 N\n0.074326 0.750000 0.862061 N\n0.574326 0.750000 0.637939 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cs",
"Cu",
"N"
],
"chemical_system": "Cs-Cu-N",
"density": 5.090548865936461,
"density_atomic": 0.04369895138320152,
"volume": 274.60613173003884,
"volume_molar": 13.780973156978302,
"formula_full": "Cs4 Cu4 N4",
"formula_reduced": "CsCuN",
"formula_anonymous": "ABC",
"energy": -50.58748979,
"energy_per_atom": -4.215624149166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.14348978999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.362000Z",
"spacegroup": 62
},
{
"id": "mp-1208857",
"created_at": "2022-09-04T14:41:17.966761Z",
"structure_string": "Sm6 B4 O12 F6\n1.0\n3.146527 6.470921 0.000000\n-3.146527 6.470921 0.000000\n0.000000 1.015059 8.332178\nSm B O F\n6 4 12 6\ndirect\n0.286350 0.069990 0.820552 Sm\n0.713650 0.930010 0.179448 Sm\n0.930010 0.713650 0.679448 Sm\n0.069990 0.286350 0.320552 Sm\n0.600996 0.399004 0.750000 Sm\n0.399004 0.600996 0.250000 Sm\n0.410545 0.227641 0.521884 B\n0.589455 0.772359 0.478116 B\n0.772359 0.589455 0.978116 B\n0.227641 0.410545 0.021884 B\n0.550771 0.748533 0.641737 O\n0.449229 0.251467 0.358263 O\n0.251467 0.449229 0.858263 O\n0.748533 0.550771 0.141737 O\n0.704714 0.814886 0.925260 O\n0.295286 0.185114 0.074740 O\n0.185114 0.295286 0.574740 O\n0.814886 0.704714 0.425260 O\n0.579514 0.119292 0.634499 O\n0.420486 0.880708 0.365501 O\n0.880708 0.420486 0.865501 O\n0.119292 0.579514 0.134499 O\n0.975951 0.024049 0.750000 F\n0.024049 0.975951 0.250000 F\n0.270450 0.626370 0.542955 F\n0.729550 0.373630 0.457045 F\n0.373630 0.729550 0.957045 F\n0.626370 0.270450 0.042955 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Sm",
"B",
"O",
"F"
],
"chemical_system": "B-F-O-Sm",
"density": 6.124275471903764,
"density_atomic": 0.08252241632066587,
"volume": 339.30174670598,
"volume_molar": 7.297581709918849,
"formula_full": "Sm6 B4 O12 F6",
"formula_reduced": "Sm3B2(O2F)3",
"formula_anonymous": "A2B3C3D6",
"energy": -231.01670536999995,
"energy_per_atom": -8.250596620357141,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.00070537,
"band_gap": 5.538399999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.523000Z",
"spacegroup": 15
}
]
}