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=10186",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=10184",
"results": [
{
"id": "mp-1206338",
"created_at": "2022-09-04T14:42:37.760290Z",
"structure_string": "Er2 O4\n1.0\n3.607727 0.000000 0.000000\n0.000000 4.157218 0.000000\n0.000000 1.818761 5.829182\nEr O\n2 4\ndirect\n0.250000 0.171088 0.185794 Er\n0.750000 0.828912 0.814206 Er\n0.250000 0.817488 0.553127 O\n0.750000 0.182512 0.446873 O\n0.250000 0.733126 0.047605 O\n0.750000 0.266874 0.952395 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Er",
"O"
],
"chemical_system": "Er-O",
"density": 7.56920631880858,
"density_atomic": 0.06862892078869558,
"volume": 87.42669899288738,
"volume_molar": 8.774931458621968,
"formula_full": "Er2 O4",
"formula_reduced": "ErO2",
"formula_anonymous": "AB2",
"energy": -48.12571532,
"energy_per_atom": -8.020952553333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.37771532,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9992617,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.495000Z",
"spacegroup": 11
},
{
"id": "mp-1094132",
"created_at": "2022-09-04T14:42:38.052196Z",
"structure_string": "Lu10 Ga6\n1.0\n7.299720 4.215702 0.000000\n-7.299720 4.215702 0.000000\n0.000000 0.163205 6.345489\nLu Ga\n10 6\ndirect\n0.499804 0.743231 0.262564 Lu\n0.500196 0.256769 0.737436 Lu\n0.256769 0.500196 0.737436 Lu\n0.743231 0.499804 0.262564 Lu\n0.266499 0.266499 0.228048 Lu\n0.733501 0.733501 0.771952 Lu\n0.851400 0.148600 0.500000 Lu\n0.148600 0.851400 0.500000 Lu\n0.818281 0.181719 0.000000 Lu\n0.181719 0.818281 0.000000 Lu\n0.500066 0.097507 0.284271 Ga\n0.499934 0.902493 0.715729 Ga\n0.902493 0.499934 0.715729 Ga\n0.097507 0.500066 0.284271 Ga\n0.903255 0.903255 0.194316 Ga\n0.096745 0.096745 0.805684 Ga\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Lu",
"Ga"
],
"chemical_system": "Ga-Lu",
"density": 9.218044086677171,
"density_atomic": 0.04096837948276165,
"volume": 390.5451033700846,
"volume_molar": 14.699484910146248,
"formula_full": "Lu10 Ga6",
"formula_reduced": "Lu5Ga3",
"formula_anonymous": "A3B5",
"energy": -71.34528492,
"energy_per_atom": -4.4590803075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.34528492,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0075296,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.260000Z",
"spacegroup": 12
},
{
"id": "mp-1016071",
"created_at": "2022-09-04T14:42:26.895308Z",
"structure_string": "Cr18 N24\n1.0\n6.770459 -11.726780 0.000000\n6.770459 11.726780 0.000000\n0.000000 0.000000 9.405985\nCr N\n18 24\ndirect\n0.978225 0.202914 0.250000 Cr\n0.797086 0.775311 0.250000 Cr\n0.224689 0.021775 0.250000 Cr\n0.021775 0.797086 0.750000 Cr\n0.202914 0.224689 0.750000 Cr\n0.775311 0.978225 0.750000 Cr\n0.981262 0.186581 0.914921 Cr\n0.813419 0.794682 0.914921 Cr\n0.205318 0.018738 0.914921 Cr\n0.018738 0.813419 0.414921 Cr\n0.186581 0.205318 0.414921 Cr\n0.794682 0.981262 0.414921 Cr\n0.981262 0.186581 0.585079 Cr\n0.813419 0.794682 0.585079 Cr\n0.205318 0.018738 0.585079 Cr\n0.018738 0.813419 0.085079 Cr\n0.186581 0.205318 0.085079 Cr\n0.794682 0.981262 0.085079 Cr\n0.999874 0.327737 0.250000 N\n0.672263 0.672137 0.250000 N\n0.327863 0.000126 0.250000 N\n0.000126 0.672263 0.750000 N\n0.327737 0.327863 0.750000 N\n0.672137 0.999874 0.750000 N\n0.902165 0.132191 0.419050 N\n0.867809 0.769974 0.419050 N\n0.230026 0.097835 0.419050 N\n0.097835 0.867809 0.919050 N\n0.132191 0.230026 0.919050 N\n0.769974 0.902165 0.919050 N\n0.902165 0.132191 0.080950 N\n0.867809 0.769974 0.080950 N\n0.230026 0.097835 0.080950 N\n0.097835 0.867809 0.580950 N\n0.132191 0.230026 0.580950 N\n0.769974 0.902165 0.580950 N\n0.906123 0.127243 0.750000 N\n0.872757 0.778880 0.750000 N\n0.221120 0.093877 0.750000 N\n0.093877 0.872757 0.250000 N\n0.127243 0.221120 0.250000 N\n0.778880 0.906123 0.250000 N\n",
"nsites": 42,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 1.4142818674198319,
"density_atomic": 0.028120181713485626,
"volume": 1493.5892103377844,
"volume_molar": 21.415724910169963,
"formula_full": "Cr18 N24",
"formula_reduced": "Cr3N4",
"formula_anonymous": "A3B4",
"energy": -374.58128789000006,
"energy_per_atom": -8.918602092619048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.91728789,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.6023576,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.450000Z",
"spacegroup": 176
},
{
"id": "mp-754267",
"created_at": "2022-09-04T14:42:26.896499Z",
"structure_string": "Li2 Mn1 Cu3 O8\n1.0\n5.065030 -2.936800 0.000000\n5.065030 2.936800 0.000000\n3.362218 0.000000 4.793205\nLi Mn Cu O\n2 1 3 8\ndirect\n0.127879 0.127879 0.127879 Li\n0.872121 0.872121 0.872121 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.267579 0.267579 0.267579 O\n0.269654 0.269654 0.715230 O\n0.715230 0.269654 0.269654 O\n0.269654 0.715230 0.269654 O\n0.730346 0.284770 0.730346 O\n0.284770 0.730346 0.730346 O\n0.730346 0.730346 0.284770 O\n0.732421 0.732421 0.732421 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Mn-O",
"density": 4.511864070857869,
"density_atomic": 0.09817833051757104,
"volume": 142.59765801878666,
"volume_molar": 6.133879775967685,
"formula_full": "Li2 Mn1 Cu3 O8",
"formula_reduced": "Li2MnCu3O8",
"formula_anonymous": "AB2C3D8",
"energy": -83.79435323,
"energy_per_atom": -5.985310945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.63035323,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.979942,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.162000Z",
"spacegroup": 166
},
{
"id": "mp-616444",
"created_at": "2022-09-04T14:42:26.898016Z",
"structure_string": "Co8 C20 S4 O20\n1.0\n6.706106 0.000000 0.000000\n0.000000 9.922656 0.000000\n0.000000 8.469568 12.220179\nCo C S O\n8 20 4 20\ndirect\n0.071541 0.854069 0.970156 Co\n0.428459 0.854069 0.470156 Co\n0.543202 0.842934 0.642824 Co\n0.928459 0.145931 0.029844 Co\n0.571541 0.145931 0.529844 Co\n0.456798 0.157066 0.357176 Co\n0.043202 0.157066 0.857176 Co\n0.956798 0.842934 0.142824 Co\n0.204192 0.739041 0.508365 C\n0.295808 0.739041 0.008365 C\n0.379410 0.011659 0.318724 C\n0.365580 0.729634 0.748640 C\n0.795808 0.260959 0.491635 C\n0.742085 0.700034 0.701149 C\n0.257915 0.299966 0.298851 C\n0.419238 0.278098 0.545100 C\n0.080762 0.278098 0.045100 C\n0.120590 0.011659 0.818724 C\n0.134420 0.729634 0.248640 C\n0.919238 0.721902 0.954900 C\n0.865580 0.270366 0.751360 C\n0.879410 0.988341 0.181276 C\n0.704192 0.260959 0.991635 C\n0.634420 0.270366 0.251360 C\n0.242085 0.299966 0.798851 C\n0.757915 0.700034 0.201149 C\n0.620590 0.988341 0.681276 C\n0.580762 0.721902 0.454900 C\n0.193572 0.011713 0.022747 S\n0.806428 0.988287 0.977253 S\n0.306428 0.011713 0.522747 S\n0.693572 0.988287 0.477253 S\n0.865073 0.600671 0.741583 O\n0.634927 0.600671 0.241583 O\n0.744136 0.348587 0.179759 O\n0.244136 0.651413 0.320241 O\n0.936649 0.342567 0.463886 O\n0.668589 0.983189 0.759340 O\n0.331411 0.016811 0.240660 O\n0.670872 0.632840 0.444099 O\n0.168589 0.016811 0.740660 O\n0.365073 0.399329 0.758417 O\n0.436649 0.657433 0.036114 O\n0.831411 0.983189 0.259340 O\n0.563351 0.342567 0.963886 O\n0.170872 0.367160 0.055901 O\n0.063351 0.657433 0.536114 O\n0.134927 0.399329 0.258417 O\n0.255864 0.651413 0.820241 O\n0.829128 0.632840 0.944099 O\n0.329128 0.367160 0.555901 O\n0.755864 0.348587 0.679759 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Co",
"C",
"S",
"O"
],
"chemical_system": "C-Co-O-S",
"density": 2.3686672107555093,
"density_atomic": 0.0639480678265959,
"volume": 813.1598305832358,
"volume_molar": 9.41723646182692,
"formula_full": "Co8 C20 S4 O20",
"formula_reduced": "Co2C5SO5",
"formula_anonymous": "AB2C5D5",
"energy": -395.47920659,
"energy_per_atom": -7.6053693575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.62320659,
"band_gap": 1.0752000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015408,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.553000Z",
"spacegroup": 14
},
{
"id": "mp-1182787",
"created_at": "2022-09-04T14:42:26.901764Z",
"structure_string": "Na12 Fe4 C24 O68\n1.0\n6.760660 8.760701 0.000000\n-6.760660 8.760701 0.000000\n0.000000 3.385924 14.052382\nNa Fe C O\n12 4 24 68\ndirect\n0.715397 0.284603 0.750000 Na\n0.284603 0.715397 0.250000 Na\n0.006386 0.993614 0.750000 Na\n0.993614 0.006386 0.250000 Na\n0.779872 0.876210 0.045986 Na\n0.123790 0.220128 0.454014 Na\n0.220128 0.123790 0.954014 Na\n0.876210 0.779872 0.545986 Na\n0.529941 0.344325 0.993845 Na\n0.655675 0.470059 0.506155 Na\n0.470059 0.655675 0.006155 Na\n0.344325 0.529941 0.493845 Na\n0.445701 0.167461 0.247497 Fe\n0.832539 0.554299 0.252503 Fe\n0.554299 0.832539 0.752503 Fe\n0.167461 0.445701 0.747497 Fe\n0.269463 0.070425 0.178150 C\n0.929575 0.730537 0.321850 C\n0.730537 0.929575 0.821850 C\n0.070425 0.269463 0.678150 C\n0.285853 0.996200 0.280979 C\n0.003800 0.714147 0.219021 C\n0.714147 0.003800 0.719021 C\n0.996200 0.285853 0.780979 C\n0.397051 0.436223 0.188079 C\n0.563777 0.602949 0.311921 C\n0.602949 0.563777 0.811921 C\n0.436223 0.397051 0.688079 C\n0.308169 0.415909 0.284014 C\n0.584091 0.691831 0.215986 C\n0.691831 0.584091 0.715986 C\n0.415909 0.308169 0.784014 C\n0.701758 0.034335 0.211243 C\n0.965665 0.298242 0.288757 C\n0.298242 0.965665 0.788757 C\n0.034335 0.701758 0.711243 C\n0.689972 0.095353 0.302204 C\n0.904647 0.310028 0.197796 C\n0.310028 0.904647 0.697796 C\n0.095353 0.689972 0.802204 C\n0.652616 0.117045 0.979214 O\n0.882955 0.347384 0.520786 O\n0.347384 0.882955 0.020786 O\n0.117045 0.652616 0.479214 O\n0.735381 0.174584 0.979626 O\n0.825416 0.264619 0.520374 O\n0.264619 0.825416 0.020374 O\n0.174584 0.735381 0.479626 O\n0.677735 0.551149 0.019344 O\n0.448851 0.322265 0.480656 O\n0.322265 0.448851 0.980656 O\n0.551149 0.677735 0.519344 O\n0.804547 0.684272 0.980314 O\n0.315728 0.195453 0.519686 O\n0.195453 0.315728 0.019686 O\n0.684272 0.804547 0.480314 O\n0.789242 0.571872 0.983738 O\n0.428128 0.210758 0.516262 O\n0.210758 0.428128 0.016262 O\n0.571872 0.789242 0.483738 O\n0.338670 0.151770 0.150646 O\n0.848230 0.661330 0.349354 O\n0.661330 0.848230 0.849354 O\n0.151770 0.338670 0.650646 O\n0.360437 0.032652 0.323262 O\n0.967348 0.639563 0.176738 O\n0.639563 0.967348 0.676738 O\n0.032652 0.360437 0.823262 O\n0.804262 0.952969 0.867958 O\n0.047031 0.195738 0.632042 O\n0.195738 0.047031 0.132042 O\n0.952969 0.804262 0.367958 O\n0.772253 0.088493 0.687031 O\n0.911507 0.227747 0.812969 O\n0.227747 0.911507 0.312969 O\n0.088493 0.772253 0.187031 O\n0.468411 0.334163 0.159405 O\n0.665837 0.531589 0.340595 O\n0.531589 0.665837 0.840595 O\n0.334163 0.468411 0.659405 O\n0.308745 0.298609 0.315823 O\n0.701391 0.691255 0.184177 O\n0.691255 0.701391 0.684177 O\n0.298609 0.308745 0.815823 O\n0.606091 0.454938 0.855425 O\n0.545062 0.393909 0.644575 O\n0.393909 0.545062 0.144575 O\n0.454938 0.606091 0.355425 O\n0.754864 0.491256 0.678244 O\n0.508744 0.245136 0.821756 O\n0.245136 0.508744 0.321756 O\n0.491256 0.754864 0.178244 O\n0.596611 0.055568 0.177368 O\n0.944432 0.403389 0.322632 O\n0.403389 0.944432 0.822632 O\n0.055568 0.596611 0.677368 O\n0.575686 0.157229 0.328874 O\n0.842771 0.424314 0.171126 O\n0.424314 0.842771 0.671126 O\n0.157229 0.575686 0.828874 O\n0.195270 0.028844 0.824112 O\n0.971156 0.804730 0.675888 O\n0.804730 0.971156 0.175888 O\n0.028844 0.195270 0.324112 O\n0.216786 0.916783 0.658476 O\n0.083217 0.783214 0.841524 O\n0.783214 0.083217 0.341524 O\n0.916783 0.216786 0.158476 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Na",
"Fe",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O",
"density": 1.8709064440221346,
"density_atomic": 0.06488074962525077,
"volume": 1664.592357884345,
"volume_molar": 9.281860636296132,
"formula_full": "Na12 Fe4 C24 O68",
"formula_reduced": "Na3FeC6O17",
"formula_anonymous": "AB3C6D17",
"energy": -713.36565625,
"energy_per_atom": -6.605237557870371,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -704.34165625,
"band_gap": 0.1164,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9987542,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.845000Z",
"spacegroup": 15
},
{
"id": "mp-758871",
"created_at": "2022-09-04T14:42:26.903890Z",
"structure_string": "Fe4 O6 F2\n1.0\n-3.011405 3.200733 3.452697\n3.011405 -3.200733 3.452697\n3.011405 3.200733 -3.452697\nFe O F\n4 6 2\ndirect\n0.465361 0.715361 0.750000 Fe\n0.534639 0.284639 0.250000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.178272 0.428272 0.750000 O\n0.693110 0.500000 0.693110 O\n0.693110 0.000000 0.193110 O\n0.306890 0.500000 0.306890 O\n0.306890 0.000000 0.806890 O\n0.821728 0.571728 0.250000 O\n0.202489 0.952489 0.250000 F\n0.797511 0.047511 0.750000 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.457937883480861,
"density_atomic": 0.09014552505501683,
"volume": 133.11808869798324,
"volume_molar": 6.680465565345168,
"formula_full": "Fe4 O6 F2",
"formula_reduced": "Fe2O3F",
"formula_anonymous": "AB2C3",
"energy": -87.47707537,
"energy_per_atom": -7.289756280833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.40707537,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9987214,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.909000Z",
"spacegroup": 74
},
{
"id": "mp-1209869",
"created_at": "2022-09-04T14:42:26.906751Z",
"structure_string": "Sm4 Ta24 Br52 O12\n1.0\n9.702871 0.000000 0.000000\n0.000000 9.702871 0.000000\n-4.851436 -4.851436 28.221522\nSm Ta Br O\n4 24 52 12\ndirect\n0.096149 0.096149 0.192298 Sm\n0.346149 0.846149 0.692298 Sm\n0.153851 0.653851 0.307702 Sm\n0.903851 0.903851 0.807702 Sm\n0.347781 0.292376 0.428615 Ta\n0.080833 0.136238 0.428615 Ta\n0.386238 0.097781 0.928615 Ta\n0.902219 0.613762 0.071385 Ta\n0.542376 0.830833 0.928615 Ta\n0.169167 0.457624 0.071385 Ta\n0.863762 0.919167 0.571385 Ta\n0.707624 0.652219 0.571385 Ta\n0.173891 0.745925 0.126421 Ta\n0.952530 0.380496 0.126421 Ta\n0.630496 0.923891 0.626421 Ta\n0.076109 0.369504 0.373579 Ta\n0.995925 0.702530 0.626421 Ta\n0.297470 0.004075 0.373579 Ta\n0.619504 0.047470 0.873579 Ta\n0.254075 0.826109 0.873579 Ta\n0.277882 0.250325 0.322471 Ta\n0.044590 0.072146 0.322471 Ta\n0.322146 0.027882 0.822471 Ta\n0.972118 0.677854 0.177529 Ta\n0.500325 0.794590 0.822471 Ta\n0.205410 0.499675 0.177529 Ta\n0.927854 0.955410 0.677529 Ta\n0.749675 0.722118 0.677529 Ta\n0.375925 0.375000 0.250000 Br\n0.874075 0.875000 0.250000 Br\n0.125000 0.125925 0.750000 Br\n0.625000 0.624075 0.750000 Br\n0.504484 0.380460 0.374239 Br\n0.869755 0.993779 0.374239 Br\n0.243779 0.254484 0.874239 Br\n0.745516 0.756221 0.125761 Br\n0.630460 0.619755 0.874239 Br\n0.380245 0.369540 0.125761 Br\n0.006221 0.130245 0.625761 Br\n0.619540 0.495516 0.625761 Br\n0.388902 0.713376 0.193377 Br\n0.804475 0.480000 0.193377 Br\n0.730000 0.138902 0.693377 Br\n0.861098 0.270000 0.306623 Br\n0.963376 0.554475 0.693377 Br\n0.445525 0.036624 0.306623 Br\n0.520000 0.195525 0.806623 Br\n0.286624 0.611098 0.806623 Br\n0.052160 0.212010 0.060163 Br\n0.008003 0.848154 0.060163 Br\n0.098154 0.802160 0.560163 Br\n0.197840 0.901846 0.439837 Br\n0.462010 0.758003 0.560163 Br\n0.241997 0.537990 0.439837 Br\n0.151846 0.991997 0.939837 Br\n0.787990 0.947840 0.939837 Br\n0.332474 0.663364 0.063253 Br\n0.730779 0.399890 0.063253 Br\n0.649890 0.082474 0.563253 Br\n0.917526 0.350110 0.436747 Br\n0.913364 0.480779 0.563253 Br\n0.519221 0.086636 0.436747 Br\n0.600110 0.269221 0.936747 Br\n0.336636 0.667526 0.936747 Br\n0.325173 0.325173 0.000000 Br\n0.674827 0.674827 0.000000 Br\n0.924827 0.075173 0.500000 Br\n0.575173 0.424827 0.500000 Br\n0.251792 0.251792 0.503583 Br\n0.501792 0.001792 0.003583 Br\n0.998208 0.498208 0.996417 Br\n0.748208 0.748208 0.496417 Br\n0.423491 0.744041 0.360869 Br\n0.937378 0.616828 0.360869 Br\n0.866828 0.173491 0.860869 Br\n0.826509 0.133172 0.139131 Br\n0.994041 0.687378 0.860869 Br\n0.312622 0.005959 0.139131 Br\n0.383172 0.062622 0.639131 Br\n0.255959 0.576509 0.639131 Br\n0.099149 0.322103 0.175565 O\n0.076415 0.853461 0.175565 O\n0.103461 0.849149 0.675565 O\n0.150851 0.896539 0.324435 O\n0.572103 0.826415 0.675565 O\n0.173585 0.427897 0.324435 O\n0.146539 0.923585 0.824435 O\n0.677897 0.900851 0.824435 O\n0.135603 0.135603 0.271206 O\n0.385603 0.885603 0.771206 O\n0.114397 0.614397 0.228794 O\n0.864397 0.864397 0.728794 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Sm",
"Ta",
"Br",
"O"
],
"chemical_system": "Br-O-Sm-Ta",
"density": 5.806835033322262,
"density_atomic": 0.034626363246939885,
"volume": 2656.935102999317,
"volume_molar": 17.391779543964116,
"formula_full": "Sm4 Ta24 Br52 O12",
"formula_reduced": "SmTa6Br13O3",
"formula_anonymous": "AB3C6D13",
"energy": -615.2639909699999,
"energy_per_atom": -6.687652075760869,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -579.25199097,
"band_gap": 0.9378999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.011000Z",
"spacegroup": 98
},
{
"id": "mp-1196663",
"created_at": "2022-09-04T14:42:26.911868Z",
"structure_string": "La32 In8 Sb8 S72\n1.0\n10.369291 0.000000 0.000000\n0.000000 10.369291 0.000000\n0.000000 0.000000 28.448297\nLa In Sb S\n32 8 8 72\ndirect\n0.724252 0.059584 0.661590 La\n0.275748 0.940416 0.161590 La\n0.559584 0.775748 0.411590 La\n0.440416 0.224252 0.911590 La\n0.940416 0.275748 0.838410 La\n0.059584 0.724252 0.338410 La\n0.775748 0.559584 0.588410 La\n0.224252 0.440416 0.088410 La\n0.989646 0.351373 0.697668 La\n0.010354 0.648627 0.197668 La\n0.851373 0.510354 0.447668 La\n0.148627 0.489646 0.947668 La\n0.648627 0.010354 0.802332 La\n0.351373 0.989646 0.302332 La\n0.510354 0.851373 0.552332 La\n0.489646 0.148627 0.052332 La\n0.997236 0.231740 0.550897 La\n0.002764 0.768260 0.050897 La\n0.731740 0.502764 0.300897 La\n0.268260 0.497236 0.800897 La\n0.768260 0.002764 0.949103 La\n0.231740 0.997236 0.449103 La\n0.502764 0.731740 0.699103 La\n0.497236 0.268260 0.199103 La\n0.555681 0.229046 0.407955 La\n0.444319 0.770954 0.907955 La\n0.729046 0.944319 0.157955 La\n0.270954 0.055681 0.657955 La\n0.770954 0.444319 0.092045 La\n0.229046 0.555681 0.592045 La\n0.944319 0.729046 0.842045 La\n0.055681 0.270954 0.342045 La\n0.513381 0.297762 0.547086 In\n0.486619 0.702238 0.047086 In\n0.797762 0.986619 0.297086 In\n0.202238 0.013381 0.797086 In\n0.702238 0.486619 0.952914 In\n0.297762 0.513381 0.452914 In\n0.986619 0.797762 0.702914 In\n0.013381 0.202238 0.202914 In\n0.861221 0.007429 0.444161 Sb\n0.138779 0.992571 0.944161 Sb\n0.507429 0.638779 0.194161 Sb\n0.492571 0.361221 0.694161 Sb\n0.992571 0.138779 0.055839 Sb\n0.007429 0.861221 0.555839 Sb\n0.638779 0.507429 0.805839 Sb\n0.361221 0.492571 0.305839 Sb\n0.824218 0.009047 0.537882 S\n0.175782 0.990953 0.037882 S\n0.509047 0.675782 0.287882 S\n0.490953 0.324218 0.787882 S\n0.990953 0.175782 0.962118 S\n0.009047 0.824218 0.462118 S\n0.675782 0.509047 0.712118 S\n0.324218 0.490953 0.212118 S\n0.518453 0.314161 0.299940 S\n0.481547 0.685839 0.799940 S\n0.814161 0.981547 0.049940 S\n0.185839 0.018453 0.549940 S\n0.685839 0.481547 0.200060 S\n0.314161 0.518453 0.700060 S\n0.981547 0.814161 0.950060 S\n0.018453 0.185839 0.450060 S\n0.505645 0.486123 0.602668 S\n0.494355 0.513877 0.102668 S\n0.986123 0.994355 0.352668 S\n0.013877 0.005645 0.852668 S\n0.513877 0.494355 0.897332 S\n0.486123 0.505645 0.397332 S\n0.994355 0.986123 0.647332 S\n0.005645 0.013877 0.147332 S\n0.502174 0.104552 0.599086 S\n0.497826 0.895448 0.099086 S\n0.604552 0.997826 0.349086 S\n0.395448 0.002174 0.849086 S\n0.895448 0.497826 0.900914 S\n0.104552 0.502174 0.400914 S\n0.997826 0.604552 0.650914 S\n0.002174 0.395448 0.150914 S\n0.190161 0.809839 0.750000 S\n0.809839 0.190161 0.250000 S\n0.309839 0.309839 0.500000 S\n0.690161 0.690161 0.000000 S\n0.705974 0.306105 0.495862 S\n0.294026 0.693895 0.995862 S\n0.806105 0.794026 0.245862 S\n0.193895 0.205974 0.745862 S\n0.693895 0.294026 0.004138 S\n0.306105 0.705974 0.504138 S\n0.794026 0.806105 0.754138 S\n0.205974 0.193895 0.254138 S\n0.502987 0.002139 0.467848 S\n0.497013 0.997861 0.967848 S\n0.502139 0.997013 0.217848 S\n0.497861 0.002987 0.717848 S\n0.997861 0.497013 0.032152 S\n0.002139 0.502987 0.532152 S\n0.997013 0.502139 0.782152 S\n0.002987 0.497861 0.282152 S\n0.797468 0.325398 0.373687 S\n0.202532 0.674602 0.873687 S\n0.825398 0.702532 0.123687 S\n0.174602 0.297468 0.623687 S\n0.674602 0.202532 0.126313 S\n0.325398 0.797468 0.626313 S\n0.702532 0.825398 0.876313 S\n0.297468 0.174602 0.376313 S\n0.811556 0.298754 0.622674 S\n0.188444 0.701246 0.122674 S\n0.798754 0.688444 0.372674 S\n0.201246 0.311556 0.872674 S\n0.701246 0.188444 0.877326 S\n0.298754 0.811556 0.377326 S\n0.688444 0.798754 0.627326 S\n0.311556 0.201246 0.127326 S\n0.816890 0.183110 0.750000 S\n0.183110 0.816890 0.250000 S\n0.683110 0.683110 0.500000 S\n0.316890 0.316890 0.000000 S\n",
"nsites": 120,
"nelements": 4,
"elements": [
"La",
"In",
"Sb",
"S"
],
"chemical_system": "In-La-S-Sb",
"density": 4.693793145334563,
"density_atomic": 0.0392307713852773,
"volume": 3058.8233614247547,
"volume_molar": 15.350554035396858,
"formula_full": "La32 In8 Sb8 S72",
"formula_reduced": "La4InSbS9",
"formula_anonymous": "ABC4D9",
"energy": -739.96147425,
"energy_per_atom": -6.16634561875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -703.74547425,
"band_gap": 2.2196,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0086572,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.102000Z",
"spacegroup": 92
},
{
"id": "mp-1002223",
"created_at": "2022-09-04T14:42:27.316029Z",
"structure_string": "Dy1 P1\n1.0\n3.472089 0.000000 0.000000\n0.000000 3.472089 0.000000\n0.000000 0.000000 3.472089\nDy P\n1 1\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 P\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Dy",
"P"
],
"chemical_system": "Dy-P",
"density": 7.675357748842684,
"density_atomic": 0.047781243601249385,
"volume": 41.85742875783384,
"volume_molar": 12.603566391567368,
"formula_full": "Dy1 P1",
"formula_reduced": "DyP",
"formula_anonymous": "AB",
"energy": -12.1617803,
"energy_per_atom": -6.08089015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.1617803,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015685,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.282000Z",
"spacegroup": 221
},
{
"id": "mp-779000",
"created_at": "2022-09-04T14:42:26.904794Z",
"structure_string": "Rb16 Sb4 O16\n1.0\n7.184326 0.000000 0.000000\n0.000000 11.531308 0.000000\n0.000000 4.261725 10.867622\nRb Sb O\n16 4 16\ndirect\n0.683230 0.917569 0.713981 Rb\n0.172942 0.875069 0.607152 Rb\n0.386796 0.655608 0.922983 Rb\n0.816770 0.917569 0.213981 Rb\n0.327058 0.875069 0.107152 Rb\n0.916523 0.565883 0.797594 Rb\n0.113204 0.655608 0.422983 Rb\n0.416523 0.434117 0.702406 Rb\n0.583477 0.565883 0.297594 Rb\n0.886796 0.344392 0.577017 Rb\n0.083477 0.434117 0.202406 Rb\n0.672942 0.124931 0.892848 Rb\n0.183230 0.082431 0.786019 Rb\n0.613204 0.344392 0.077017 Rb\n0.827058 0.124931 0.392848 Rb\n0.316770 0.082431 0.286019 Rb\n0.618135 0.742102 0.512312 Sb\n0.881865 0.742102 0.012312 Sb\n0.118135 0.257898 0.987688 Sb\n0.381865 0.257898 0.487688 Sb\n0.038188 0.815523 0.858029 O\n0.833381 0.855012 0.497972 O\n0.487643 0.708686 0.673308 O\n0.461812 0.815523 0.358029 O\n0.666619 0.855012 0.997972 O\n0.731751 0.583484 0.523920 O\n0.231751 0.416516 0.976080 O\n0.012357 0.708686 0.173308 O\n0.987643 0.291314 0.826692 O\n0.768249 0.583484 0.023920 O\n0.268249 0.416516 0.476080 O\n0.333381 0.144988 0.002028 O\n0.538188 0.184477 0.641971 O\n0.512357 0.291314 0.326692 O\n0.166619 0.144988 0.502028 O\n0.961812 0.184477 0.141971 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Rb",
"Sb",
"O"
],
"chemical_system": "O-Rb-Sb",
"density": 3.8925881332099923,
"density_atomic": 0.03998557755053826,
"volume": 900.3246221590562,
"volume_molar": 15.060782234265696,
"formula_full": "Rb16 Sb4 O16",
"formula_reduced": "Rb4SbO4",
"formula_anonymous": "AB4C4",
"energy": -171.34763087,
"energy_per_atom": -4.759656413055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.35563087,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0095423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.515000Z",
"spacegroup": 14
},
{
"id": "mp-1196098",
"created_at": "2022-09-04T14:42:26.924298Z",
"structure_string": "Gd4 H88 C28 N4 Cl8 O36\n1.0\n9.313909 0.000000 0.000000\n0.000000 15.441644 0.000000\n-5.085425 0.000000 11.584711\nGd H C N Cl O\n4 88 28 4 8 36\ndirect\n0.494934 0.489362 0.247885 Gd\n0.494934 0.010638 0.747885 Gd\n0.505066 0.510638 0.752115 Gd\n0.505066 0.989362 0.252115 Gd\n0.854027 0.504959 0.357599 H\n0.854027 0.995041 0.857599 H\n0.145973 0.495041 0.642401 H\n0.145973 0.004959 0.142401 H\n0.812585 0.464651 0.457700 H\n0.812585 0.035349 0.957700 H\n0.187415 0.535349 0.542300 H\n0.187415 0.964651 0.042300 H\n0.134767 0.458387 0.153693 H\n0.134767 0.041613 0.653693 H\n0.865233 0.541613 0.846307 H\n0.865233 0.958387 0.346307 H\n0.177020 0.513046 0.269854 H\n0.177020 0.986954 0.769854 H\n0.822980 0.486954 0.730146 H\n0.822980 0.013046 0.230146 H\n0.460358 0.669034 0.125820 H\n0.460358 0.830966 0.625820 H\n0.539642 0.330966 0.874180 H\n0.539642 0.169034 0.374180 H\n0.511688 0.685038 0.260007 H\n0.511688 0.814962 0.760007 H\n0.488312 0.314962 0.739993 H\n0.488312 0.185038 0.239993 H\n0.133915 0.940162 0.474042 H\n0.133915 0.559838 0.974042 H\n0.866085 0.059838 0.525958 H\n0.866085 0.440162 0.025958 H\n0.413052 0.789317 0.026026 H\n0.413052 0.710683 0.526026 H\n0.586948 0.210683 0.973974 H\n0.586948 0.289317 0.473974 H\n0.431246 0.714335 0.948130 H\n0.431246 0.785665 0.448130 H\n0.568754 0.285665 0.051870 H\n0.568754 0.214335 0.551870 H\n0.082209 0.660666 0.765758 H\n0.082209 0.839334 0.265758 H\n0.917791 0.339334 0.234242 H\n0.917791 0.160666 0.734242 H\n0.136553 0.773217 0.783633 H\n0.136553 0.726783 0.283633 H\n0.863447 0.226783 0.216367 H\n0.863447 0.273217 0.716367 H\n0.175777 0.707200 0.680389 H\n0.175777 0.792800 0.180389 H\n0.824223 0.292800 0.319611 H\n0.824223 0.207200 0.819611 H\n0.816413 0.694007 0.730773 H\n0.816413 0.805993 0.230773 H\n0.183587 0.305993 0.269227 H\n0.183587 0.194007 0.769227 H\n0.709829 0.773372 0.624570 H\n0.709829 0.726628 0.124570 H\n0.290171 0.226628 0.375430 H\n0.290171 0.273372 0.875430 H\n0.871239 0.807076 0.754291 H\n0.871239 0.692924 0.254291 H\n0.128761 0.192924 0.245709 H\n0.128761 0.307076 0.745709 H\n0.871262 0.612115 0.589953 H\n0.871262 0.887885 0.089953 H\n0.128738 0.387885 0.410047 H\n0.128738 0.112115 0.910047 H\n0.955374 0.662130 0.500952 H\n0.955374 0.837870 0.000952 H\n0.044626 0.337870 0.499048 H\n0.044626 0.162130 0.999048 H\n0.758466 0.689628 0.481679 H\n0.758466 0.810372 0.981679 H\n0.241534 0.310372 0.518321 H\n0.241534 0.189628 0.018321 H\n0.969392 0.878539 0.639701 H\n0.969392 0.621461 0.139701 H\n0.030608 0.121461 0.360299 H\n0.030608 0.378539 0.860299 H\n0.823634 0.839035 0.506605 H\n0.823634 0.660965 0.006605 H\n0.176366 0.160965 0.493395 H\n0.176366 0.339035 0.993395 H\n0.182475 0.831546 0.584263 H\n0.182475 0.668454 0.084263 H\n0.817525 0.168454 0.415737 H\n0.817525 0.331546 0.915737 H\n0.051372 0.772919 0.463565 H\n0.051372 0.727081 0.963565 H\n0.948628 0.227081 0.536435 H\n0.948628 0.272919 0.036435 H\n0.492252 0.550061 0.493357 C\n0.492252 0.949939 0.993357 C\n0.507748 0.449939 0.506643 C\n0.507748 0.050061 0.006643 C\n0.590917 0.494113 0.028921 C\n0.590917 0.005887 0.528921 C\n0.409083 0.505887 0.971079 C\n0.409083 0.994113 0.471079 C\n0.094869 0.719615 0.721829 C\n0.094869 0.780385 0.221829 C\n0.905131 0.280385 0.278171 C\n0.905131 0.219615 0.778171 C\n0.825038 0.755358 0.689914 C\n0.825038 0.744642 0.189914 C\n0.174962 0.244642 0.310086 C\n0.174962 0.255358 0.810086 C\n0.875773 0.671771 0.544325 C\n0.875773 0.828229 0.044325 C\n0.124227 0.328229 0.455675 C\n0.124227 0.171771 0.955675 C\n0.942713 0.828646 0.572651 C\n0.942713 0.671354 0.072651 C\n0.057287 0.171354 0.427349 C\n0.057287 0.328646 0.927349 C\n0.062251 0.830304 0.517996 C\n0.062251 0.669696 0.017996 C\n0.937749 0.169696 0.482004 C\n0.937749 0.330304 0.982004 C\n0.936350 0.743513 0.631418 N\n0.936350 0.756487 0.131418 N\n0.063650 0.256487 0.368582 N\n0.063650 0.243513 0.868582 N\n0.456491 0.318580 0.169251 Cl\n0.456491 0.181420 0.669251 Cl\n0.543509 0.681420 0.830749 Cl\n0.543509 0.818580 0.330749 Cl\n0.933255 0.066232 0.132414 Cl\n0.933255 0.433768 0.632414 Cl\n0.066745 0.933768 0.867586 Cl\n0.066745 0.566232 0.367586 Cl\n0.489932 0.581832 0.400735 O\n0.489932 0.918168 0.900735 O\n0.510068 0.418168 0.599265 O\n0.510068 0.081832 0.099265 O\n0.766890 0.480186 0.374239 O\n0.766890 0.019814 0.874239 O\n0.233110 0.519814 0.625761 O\n0.233110 0.980186 0.125761 O\n0.483590 0.592299 0.576724 O\n0.483590 0.907701 0.076724 O\n0.516410 0.407701 0.423276 O\n0.516410 0.092299 0.923276 O\n0.222330 0.486982 0.217865 O\n0.222330 0.013018 0.717865 O\n0.777670 0.513018 0.782135 O\n0.777670 0.986982 0.282135 O\n0.653681 0.488508 0.137339 O\n0.653681 0.011492 0.637339 O\n0.346319 0.511492 0.862661 O\n0.346319 0.988508 0.362661 O\n0.499026 0.638957 0.203118 O\n0.499026 0.861043 0.703118 O\n0.500974 0.361043 0.796882 O\n0.500974 0.138957 0.296882 O\n0.662393 0.490874 0.961852 O\n0.662393 0.009126 0.461852 O\n0.337607 0.509126 0.038148 O\n0.337607 0.990874 0.538148 O\n0.034876 0.906877 0.448309 O\n0.034876 0.593123 0.948309 O\n0.965124 0.093123 0.551691 O\n0.965124 0.406877 0.051691 O\n0.389698 0.727458 0.006935 O\n0.389698 0.772542 0.506935 O\n0.610302 0.272542 0.993065 O\n0.610302 0.227458 0.493065 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"Gd",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Gd-H-N-O",
"density": 1.9630098141953398,
"density_atomic": 0.10083203946583849,
"volume": 1666.1370819234273,
"volume_molar": 5.972447638570554,
"formula_full": "Gd4 H88 C28 N4 Cl8 O36",
"formula_reduced": "GdH22C7NCl2O9",
"formula_anonymous": "ABC2D7E9F22",
"energy": -1006.85516661,
"energy_per_atom": -5.993185515535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -975.76716661,
"band_gap": 2.9811,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.2460192,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.578000Z",
"spacegroup": 14
}
]
}