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=is_magnetic&page=49",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=47",
"results": [
{
"id": "mp-1016243",
"created_at": "2022-09-04T14:45:14.832903Z",
"structure_string": "Mg3 Zn1\n1.0\n3.094783 0.000000 0.000000\n0.000000 4.995361 0.000000\n0.000000 0.000000 5.298440\nMg Zn\n3 1\ndirect\n0.000000 0.000000 0.667825 Mg\n0.000000 0.500000 0.327622 Mg\n0.500000 0.500000 0.839083 Mg\n0.500000 0.000000 0.165470 Zn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 2.8041518935389638,
"density_atomic": 0.04883316682903316,
"volume": 81.91154208786331,
"volume_molar": 12.332070908044429,
"formula_full": "Mg3 Zn1",
"formula_reduced": "Mg3Zn",
"formula_anonymous": "AB3",
"energy": -6.09025338,
"energy_per_atom": -1.522563345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.09025338,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001857,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.025000Z",
"spacegroup": 25
},
{
"id": "mp-1112949",
"created_at": "2022-09-04T14:45:10.327957Z",
"structure_string": "Cs3 Tl1 I6\n1.0\n0.000000 6.629339 6.629339\n6.629339 0.000000 6.629339\n6.629339 6.629339 0.000000\nCs Tl I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Tl\n0.772461 0.227539 0.227539 I\n0.227539 0.227539 0.772461 I\n0.227539 0.772461 0.772461 I\n0.227539 0.772461 0.227539 I\n0.772461 0.227539 0.772461 I\n0.772461 0.772461 0.227539 I\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Tl",
"I"
],
"chemical_system": "Cs-I-Tl",
"density": 3.8885741519902,
"density_atomic": 0.017161661077380017,
"volume": 582.6941783147397,
"volume_molar": 35.090663618439024,
"formula_full": "Cs3 Tl1 I6",
"formula_reduced": "Cs3TlI6",
"formula_anonymous": "AB3C6",
"energy": -26.20475435,
"energy_per_atom": -2.6204754350000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.93075435,
"band_gap": 0.8173,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011403,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.078000Z",
"spacegroup": 225
},
{
"id": "mp-1211600",
"created_at": "2022-09-04T14:45:14.910756Z",
"structure_string": "K4 Nd4 Se8 O32\n1.0\n7.493100 0.000000 0.000000\n0.000000 8.871220 0.000000\n0.000000 0.333068 11.156596\nK Nd Se O\n4 4 8 32\ndirect\n0.348220 0.433145 0.837432 K\n0.651780 0.566855 0.162568 K\n0.848220 0.566855 0.662568 K\n0.151780 0.433145 0.337432 K\n0.162364 0.942429 0.847725 Nd\n0.837636 0.057571 0.152275 Nd\n0.662364 0.057571 0.652275 Nd\n0.337636 0.942429 0.347725 Nd\n0.163396 0.191880 0.605950 Se\n0.836604 0.808120 0.394050 Se\n0.663396 0.808120 0.894050 Se\n0.336604 0.191880 0.105950 Se\n0.337923 0.717707 0.589029 Se\n0.662077 0.282293 0.410971 Se\n0.837923 0.282293 0.910971 Se\n0.162077 0.717707 0.089029 Se\n0.817526 0.865136 0.534091 O\n0.182474 0.134864 0.465909 O\n0.317526 0.134864 0.965909 O\n0.682474 0.865136 0.034091 O\n0.500804 0.909396 0.820827 O\n0.499196 0.090604 0.179173 O\n0.000804 0.090604 0.679173 O\n0.999196 0.909396 0.320827 O\n0.133880 0.375047 0.605905 O\n0.866120 0.624953 0.394095 O\n0.633880 0.624953 0.894095 O\n0.366120 0.375047 0.105905 O\n0.253015 0.696895 0.953075 O\n0.746985 0.303105 0.046925 O\n0.753015 0.303105 0.546925 O\n0.246985 0.696895 0.453075 O\n0.438324 0.887668 0.559523 O\n0.561676 0.112332 0.440477 O\n0.938324 0.112332 0.940477 O\n0.061676 0.887668 0.059523 O\n0.480758 0.586396 0.631046 O\n0.519242 0.413604 0.368954 O\n0.980758 0.413604 0.868954 O\n0.019242 0.586396 0.131046 O\n0.839476 0.856988 0.803985 O\n0.160524 0.143012 0.196015 O\n0.339476 0.143012 0.696015 O\n0.660524 0.856988 0.303985 O\n0.180181 0.742479 0.693603 O\n0.819819 0.257521 0.306397 O\n0.680181 0.257521 0.806397 O\n0.319819 0.742479 0.193603 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Nd",
"Se",
"O"
],
"chemical_system": "K-Nd-O-Se",
"density": 4.20283050132827,
"density_atomic": 0.06472389615848974,
"volume": 741.6117206921869,
"volume_molar": 9.304354523487822,
"formula_full": "K4 Nd4 Se8 O32",
"formula_reduced": "KNd(SeO4)2",
"formula_anonymous": "ABC2D8",
"energy": -306.20568825,
"energy_per_atom": -6.379285171875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.22168825,
"band_gap": 3.4429,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018284,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.858000Z",
"spacegroup": 14
},
{
"id": "mp-773025",
"created_at": "2022-09-04T14:45:14.929642Z",
"structure_string": "H48 Pt1 W6 C8 N24 O24\n1.0\n8.346495 -6.558958 0.000000\n8.346495 6.558958 0.000000\n3.192245 0.000000 10.123907\nH Pt W C N O\n48 1 6 8 24 24\ndirect\n0.862740 0.042277 0.721465 H\n0.854788 0.171128 0.350427 H\n0.885387 0.209687 0.493111 H\n0.957723 0.278535 0.137260 H\n0.649573 0.145212 0.828872 H\n0.478452 0.006914 0.361961 H\n0.506889 0.114613 0.790313 H\n0.923170 0.552426 0.678755 H\n0.993086 0.638039 0.521548 H\n0.953737 0.598270 0.865032 H\n0.580416 0.273072 0.381234 H\n0.761503 0.466026 0.529327 H\n0.790313 0.506889 0.114613 H\n0.321245 0.076830 0.447574 H\n0.401731 0.134968 0.046263 H\n0.470673 0.238497 0.533974 H\n0.618766 0.419584 0.726928 H\n0.828872 0.649573 0.145212 H\n0.278535 0.137260 0.957723 H\n0.726928 0.618766 0.419584 H\n0.447574 0.321245 0.076830 H\n0.134968 0.046263 0.401730 H\n0.638039 0.521548 0.993086 H\n0.533974 0.470673 0.238497 H\n0.466026 0.529327 0.761503 H\n0.361961 0.478452 0.006914 H\n0.865032 0.953737 0.598270 H\n0.552426 0.678755 0.923170 H\n0.273072 0.381234 0.580416 H\n0.721465 0.862740 0.042277 H\n0.171128 0.350427 0.854788 H\n0.381234 0.580416 0.273072 H\n0.529327 0.761503 0.466026 H\n0.598270 0.865032 0.953737 H\n0.678755 0.923170 0.552426 H\n0.209687 0.493111 0.885387 H\n0.238497 0.533974 0.470673 H\n0.419584 0.726928 0.618766 H\n0.046263 0.401730 0.134968 H\n0.006914 0.361961 0.478452 H\n0.076830 0.447574 0.321245 H\n0.493111 0.885387 0.209687 H\n0.521548 0.993086 0.638039 H\n0.350427 0.854788 0.171128 H\n0.042277 0.721465 0.862740 H\n0.114613 0.790313 0.506889 H\n0.145212 0.828872 0.649573 H\n0.137260 0.957723 0.278535 H\n0.000000 0.000000 0.000000 Pt\n0.896567 0.287098 0.819956 W\n0.712902 0.180044 0.103433 W\n0.180044 0.103433 0.712902 W\n0.819956 0.896567 0.287098 W\n0.287098 0.819956 0.896567 W\n0.103433 0.712902 0.180044 W\n0.968638 0.312990 0.318764 C\n0.681236 0.031362 0.687010 C\n0.687010 0.681236 0.031362 C\n0.585003 0.585003 0.585003 C\n0.414997 0.414997 0.414997 C\n0.312990 0.318764 0.968638 C\n0.318764 0.968638 0.312990 C\n0.031362 0.687010 0.681236 C\n0.812994 0.011820 0.664812 N\n0.898396 0.223467 0.393032 N\n0.988180 0.335188 0.187006 N\n0.606968 0.101604 0.776533 N\n0.981546 0.616323 0.621594 N\n0.378406 0.018454 0.383677 N\n0.497908 0.301313 0.447375 N\n0.776533 0.606968 0.101604 N\n0.698687 0.552625 0.502092 N\n0.335188 0.187006 0.988180 N\n0.552625 0.502092 0.698687 N\n0.383677 0.378406 0.018454 N\n0.616323 0.621594 0.981546 N\n0.447375 0.497908 0.301313 N\n0.664812 0.812994 0.011820 N\n0.301313 0.447375 0.497908 N\n0.223467 0.393032 0.898396 N\n0.502092 0.698687 0.552625 N\n0.621594 0.981546 0.616323 N\n0.018454 0.383677 0.378406 N\n0.393032 0.898396 0.223467 N\n0.011820 0.664812 0.812994 N\n0.101604 0.776533 0.606968 N\n0.187006 0.988180 0.335188 N\n0.977916 0.080887 0.809724 O\n0.919113 0.190276 0.022084 O\n0.766927 0.091315 0.275081 O\n0.854100 0.325396 0.657982 O\n0.724919 0.233073 0.908685 O\n0.870526 0.445702 0.862932 O\n0.554298 0.137068 0.129474 O\n0.674604 0.342018 0.145900 O\n0.342018 0.145900 0.674604 O\n0.908685 0.724919 0.233073 O\n0.190276 0.022084 0.919113 O\n0.137068 0.129474 0.554298 O\n0.862932 0.870526 0.445702 O\n0.809724 0.977916 0.080887 O\n0.091315 0.275081 0.766927 O\n0.657982 0.854100 0.325396 O\n0.325396 0.657982 0.854100 O\n0.445702 0.862932 0.870526 O\n0.129474 0.554298 0.137068 O\n0.275081 0.766927 0.091315 O\n0.145900 0.674604 0.342018 O\n0.233073 0.908685 0.724919 O\n0.080887 0.809724 0.977916 O\n0.022084 0.919113 0.190276 O\n",
"nsites": 111,
"nelements": 6,
"elements": [
"H",
"Pt",
"W",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pt-W",
"density": 3.239930555173032,
"density_atomic": 0.10013959915529538,
"volume": 1108.45260952026,
"volume_molar": 6.0137456219102,
"formula_full": "H48 Pt1 W6 C8 N24 O24",
"formula_reduced": "H48PtW6C8(NO)24",
"formula_anonymous": "AB6C8D24E24F48",
"energy": -730.92379319,
"energy_per_atom": -6.584899037747747,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -687.80779319,
"band_gap": 2.9777,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0137842,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.009000Z",
"spacegroup": 148
},
{
"id": "mp-1205619",
"created_at": "2022-09-04T14:45:14.936381Z",
"structure_string": "Nd4 Cd2 Rh4\n1.0\n7.580326 0.000000 0.000000\n0.000000 7.580326 0.000000\n0.000000 0.000000 3.986347\nNd Cd Rh\n4 2 4\ndirect\n0.670294 0.170294 0.500000 Nd\n0.329706 0.829706 0.500000 Nd\n0.170294 0.329706 0.500000 Nd\n0.829706 0.670294 0.500000 Nd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.131567 0.631567 0.000000 Rh\n0.868433 0.368433 0.000000 Rh\n0.631567 0.868433 0.000000 Rh\n0.368433 0.131567 0.000000 Rh\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Nd",
"Cd",
"Rh"
],
"chemical_system": "Cd-Nd-Rh",
"density": 8.796431321714286,
"density_atomic": 0.043656521959023586,
"volume": 229.06084935914254,
"volume_molar": 13.794366774459123,
"formula_full": "Nd4 Cd2 Rh4",
"formula_reduced": "Nd2CdRh2",
"formula_anonymous": "AB2C2",
"energy": -56.31184407,
"energy_per_atom": -5.631184407,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.31184407,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.331000Z",
"spacegroup": 127
},
{
"id": "mp-1211339",
"created_at": "2022-09-04T14:45:10.564475Z",
"structure_string": "K2 Li2 Mo2 O8\n1.0\n3.006355 -5.207160 0.000000\n3.006355 5.207160 0.000000\n0.000000 0.000000 9.916408\nK Li Mo O\n2 2 2 8\ndirect\n0.000000 0.000000 0.005546 K\n0.000000 0.000000 0.505546 K\n0.666667 0.333333 0.188033 Li\n0.333333 0.666667 0.688033 Li\n0.666667 0.333333 0.810412 Mo\n0.333333 0.666667 0.310412 Mo\n0.666667 0.333333 0.992389 O\n0.333333 0.666667 0.492389 O\n0.504599 0.009199 0.751207 O\n0.504599 0.495401 0.751207 O\n0.495401 0.990801 0.251207 O\n0.990801 0.495401 0.751207 O\n0.495401 0.504599 0.251207 O\n0.009199 0.504599 0.251207 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Li",
"Mo",
"O"
],
"chemical_system": "K-Li-Mo-O",
"density": 2.2032919285287207,
"density_atomic": 0.045092308377735535,
"volume": 310.4742361540431,
"volume_molar": 13.355139660522351,
"formula_full": "K2 Li2 Mo2 O8",
"formula_reduced": "KLiMoO4",
"formula_anonymous": "ABCD4",
"energy": -97.36592894,
"energy_per_atom": -6.95470921,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.46592894,
"band_gap": 3.7393,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002201,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.585000Z",
"spacegroup": 186
},
{
"id": "mp-1393075",
"created_at": "2022-09-04T14:45:10.337068Z",
"structure_string": "Mo4 O12\n1.0\n5.292723 0.000000 0.000000\n0.000000 5.389298 0.000000\n0.000000 0.000000 7.548429\nMo O\n4 12\ndirect\n0.500000 0.000000 0.000000 Mo\n0.000000 0.500000 0.000000 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 0.000000 0.500000 Mo\n0.715372 0.284139 0.463681 O\n0.215372 0.215861 0.536319 O\n0.784628 0.784139 0.036319 O\n0.284628 0.715861 0.963681 O\n0.284628 0.715861 0.536319 O\n0.784628 0.784139 0.463681 O\n0.215372 0.215861 0.963681 O\n0.715372 0.284139 0.036319 O\n0.071641 0.491233 0.250000 O\n0.571641 0.008767 0.750000 O\n0.428359 0.991233 0.250000 O\n0.928359 0.508767 0.750000 O\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Mo",
"O"
],
"chemical_system": "Mo-O",
"density": 4.440350145136863,
"density_atomic": 0.07431081841218393,
"volume": 215.31185286174502,
"volume_molar": 8.103989282686484,
"formula_full": "Mo4 O12",
"formula_reduced": "MoO3",
"formula_anonymous": "AB3",
"energy": -132.49350225,
"energy_per_atom": -8.280843890625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.44150225,
"band_gap": 0.5379999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.107000Z",
"spacegroup": 62
},
{
"id": "mp-557360",
"created_at": "2022-09-04T14:45:14.095383Z",
"structure_string": "As4 P4 Cl12 O4 F20\n1.0\n20.058134 0.000000 0.000000\n0.000000 6.174319 0.000000\n0.000000 3.807971 7.555379\nAs P Cl O F\n4 4 12 4 20\ndirect\n0.122911 0.134749 0.818320 As\n0.377089 0.134749 0.318320 As\n0.877089 0.865251 0.181680 As\n0.622911 0.865251 0.681680 As\n0.389818 0.182319 0.682264 P\n0.610182 0.817681 0.317736 P\n0.110182 0.182319 0.182265 P\n0.889818 0.817681 0.817736 P\n0.308703 0.373335 0.658302 Cl\n0.870711 0.153427 0.641184 Cl\n0.191297 0.373335 0.158302 Cl\n0.370711 0.846573 0.858816 Cl\n0.129289 0.846573 0.358816 Cl\n0.539840 0.691475 0.219754 Cl\n0.039840 0.308525 0.280246 Cl\n0.460160 0.308525 0.780246 Cl\n0.691297 0.626665 0.341698 Cl\n0.808703 0.626665 0.841698 Cl\n0.960160 0.691475 0.719754 Cl\n0.629289 0.153427 0.141184 Cl\n0.915439 0.799382 0.992070 O\n0.584561 0.799382 0.492070 O\n0.084561 0.200618 0.007930 O\n0.415439 0.200618 0.507930 O\n0.694644 0.980661 0.549141 F\n0.085598 0.847141 0.923955 F\n0.654896 0.916243 0.854146 F\n0.845104 0.916243 0.354146 F\n0.452136 0.257501 0.205749 F\n0.657316 0.570944 0.769532 F\n0.842684 0.570944 0.269532 F\n0.805356 0.980661 0.049141 F\n0.154896 0.083757 0.645854 F\n0.952136 0.742499 0.294251 F\n0.585598 0.152859 0.576045 F\n0.414402 0.847141 0.423955 F\n0.305356 0.019339 0.450859 F\n0.194644 0.019339 0.950859 F\n0.914402 0.152859 0.076045 F\n0.157316 0.429056 0.730468 F\n0.047864 0.257501 0.705749 F\n0.547864 0.742499 0.794251 F\n0.342684 0.429056 0.230468 F\n0.345104 0.083757 0.145854 F\n",
"nsites": 44,
"nelements": 5,
"elements": [
"As",
"P",
"Cl",
"O",
"F"
],
"chemical_system": "As-Cl-F-O-P",
"density": 2.294595317992849,
"density_atomic": 0.04702370342068862,
"volume": 935.6983138134052,
"volume_molar": 12.806606715179498,
"formula_full": "As4 P4 Cl12 O4 F20",
"formula_reduced": "AsPCl3OF5",
"formula_anonymous": "ABCD3E5",
"energy": -211.78806021,
"energy_per_atom": -4.813365004772727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.43206021,
"band_gap": 4.536899999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.96e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.842000Z",
"spacegroup": 14
},
{
"id": "mp-1209249",
"created_at": "2022-09-04T14:45:13.107837Z",
"structure_string": "Sm4 Hf4 Mo14 O56\n1.0\n5.004047 10.608359 0.000000\n-5.004047 10.608359 0.000000\n0.000000 5.509969 12.985380\nSm Hf Mo O\n4 4 14 56\ndirect\n0.149716 0.124549 0.062500 Sm\n0.850284 0.875451 0.937500 Sm\n0.875451 0.850284 0.437500 Sm\n0.124549 0.149716 0.562500 Sm\n0.419673 0.348172 0.187953 Hf\n0.580327 0.651828 0.812047 Hf\n0.651828 0.580327 0.312047 Hf\n0.348172 0.419673 0.687953 Hf\n0.499348 0.987402 0.174888 Mo\n0.500652 0.012598 0.825112 Mo\n0.012598 0.500652 0.325112 Mo\n0.987402 0.499348 0.674888 Mo\n0.455193 0.229500 0.476625 Mo\n0.544807 0.770500 0.523375 Mo\n0.770500 0.544807 0.023375 Mo\n0.229500 0.455193 0.976625 Mo\n0.810653 0.068258 0.146704 Mo\n0.189347 0.931742 0.853296 Mo\n0.931742 0.189347 0.353296 Mo\n0.068258 0.810653 0.646704 Mo\n0.298841 0.701159 0.250000 Mo\n0.701159 0.298841 0.750000 Mo\n0.486738 0.126804 0.217170 O\n0.513262 0.873196 0.782830 O\n0.873196 0.513262 0.282830 O\n0.126804 0.486738 0.717170 O\n0.639604 0.073571 0.495827 O\n0.360396 0.926429 0.504173 O\n0.926429 0.360396 0.004173 O\n0.073571 0.639604 0.995827 O\n0.317825 0.059811 0.166751 O\n0.682175 0.940189 0.833249 O\n0.940189 0.682175 0.333249 O\n0.059811 0.317825 0.666751 O\n0.934369 0.027266 0.397892 O\n0.065631 0.972734 0.602108 O\n0.972734 0.065631 0.102108 O\n0.027266 0.934369 0.897892 O\n0.796298 0.998843 0.281162 O\n0.203702 0.001157 0.718838 O\n0.001157 0.203702 0.218838 O\n0.998843 0.796298 0.781162 O\n0.577286 0.805065 0.260419 O\n0.422714 0.194935 0.739581 O\n0.194935 0.422714 0.239581 O\n0.805065 0.577286 0.760419 O\n0.663966 0.828672 0.471835 O\n0.336034 0.171328 0.528165 O\n0.171328 0.336034 0.028165 O\n0.828672 0.663966 0.971835 O\n0.828884 0.947744 0.084591 O\n0.171116 0.052256 0.915409 O\n0.052256 0.171116 0.415409 O\n0.947744 0.828884 0.584591 O\n0.608543 0.960752 0.050670 O\n0.391457 0.039248 0.949330 O\n0.039248 0.391457 0.449330 O\n0.960752 0.608543 0.550670 O\n0.374835 0.389946 0.044437 O\n0.625165 0.610054 0.955563 O\n0.610054 0.625165 0.455563 O\n0.389946 0.374835 0.544437 O\n0.260581 0.864777 0.158799 O\n0.739419 0.135223 0.841201 O\n0.135223 0.739419 0.341201 O\n0.864777 0.260581 0.658799 O\n0.441795 0.638404 0.318336 O\n0.558205 0.361596 0.681664 O\n0.361596 0.558205 0.181664 O\n0.638404 0.441795 0.818336 O\n0.640379 0.263943 0.125669 O\n0.359621 0.736057 0.874331 O\n0.736057 0.359621 0.374331 O\n0.263943 0.640379 0.625669 O\n0.447355 0.303525 0.339721 O\n0.552645 0.696475 0.660279 O\n0.696475 0.552645 0.160279 O\n0.303525 0.447355 0.839721 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Sm",
"Hf",
"Mo",
"O"
],
"chemical_system": "Hf-Mo-O-Sm",
"density": 4.281309201548671,
"density_atomic": 0.05657705733461709,
"volume": 1378.6507053323737,
"volume_molar": 10.644139238954919,
"formula_full": "Sm4 Hf4 Mo14 O56",
"formula_reduced": "Sm2Hf2(MoO4)7",
"formula_anonymous": "A2B2C7D28",
"energy": -688.99701159,
"energy_per_atom": -8.833295020384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -605.69701159,
"band_gap": 3.2931,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011315,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.181000Z",
"spacegroup": 15
},
{
"id": "mp-1185958",
"created_at": "2022-09-04T14:45:13.115676Z",
"structure_string": "Mg1 Sc1 Pt2\n1.0\n0.000000 3.243521 3.243521\n3.243521 0.000000 3.243521\n3.243521 3.243521 0.000000\nMg Sc Pt\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Sc",
"Pt"
],
"chemical_system": "Mg-Pt-Sc",
"density": 11.178596533070928,
"density_atomic": 0.058611097461506875,
"volume": 68.24646139115582,
"volume_molar": 10.274744921736144,
"formula_full": "Mg1 Sc1 Pt2",
"formula_reduced": "MgScPt2",
"formula_anonymous": "ABC2",
"energy": -24.329266,
"energy_per_atom": -6.0823165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.329266,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011112,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.543000Z",
"spacegroup": 225
},
{
"id": "mp-1185485",
"created_at": "2022-09-04T14:45:10.616841Z",
"structure_string": "Lu1 Al1 O3\n1.0\n3.677248 0.000000 0.000000\n0.000000 3.677248 0.000000\n0.000000 0.000000 3.677248\nLu Al O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Lu",
"Al",
"O"
],
"chemical_system": "Al-Lu-O",
"density": 8.346949970457588,
"density_atomic": 0.1005544379928638,
"volume": 49.724309536241876,
"volume_molar": 5.988935824421178,
"formula_full": "Lu1 Al1 O3",
"formula_reduced": "LuAlO3",
"formula_anonymous": "ABC3",
"energy": -40.85877807,
"energy_per_atom": -8.171755614,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.79777807,
"band_gap": 3.1252000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.160000Z",
"spacegroup": 221
},
{
"id": "mp-4309",
"created_at": "2022-09-04T14:45:15.690397Z",
"structure_string": "Ba2 Ga8 S14\n1.0\n6.030448 0.000000 0.000000\n0.000000 6.334663 0.000000\n0.000000 0.000000 15.029420\nBa Ga S\n2 8 14\ndirect\n0.459295 0.650489 0.500000 Ba\n0.959295 0.349511 0.000000 Ba\n0.339579 0.829477 0.880103 Ga\n0.839579 0.170523 0.619897 Ga\n0.839579 0.170523 0.380103 Ga\n0.339579 0.829477 0.119897 Ga\n0.356932 0.314911 0.752221 Ga\n0.856932 0.685089 0.747779 Ga\n0.856932 0.685089 0.252221 Ga\n0.356932 0.314911 0.247779 Ga\n0.964887 0.328849 0.751818 S\n0.464887 0.671151 0.748182 S\n0.464887 0.671151 0.251818 S\n0.964887 0.328849 0.248182 S\n0.960053 0.802238 0.883161 S\n0.460053 0.197762 0.616839 S\n0.460053 0.197762 0.383161 S\n0.960053 0.802238 0.116839 S\n0.441567 0.175836 0.886323 S\n0.941567 0.824164 0.613677 S\n0.455077 0.638362 0.000000 S\n0.955077 0.361638 0.500000 S\n0.441567 0.175836 0.113677 S\n0.941567 0.824164 0.386323 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"S"
],
"chemical_system": "Ba-Ga-S",
"density": 3.7059612945071954,
"density_atomic": 0.04180189096048232,
"volume": 574.1367064635557,
"volume_molar": 14.406383590859726,
"formula_full": "Ba2 Ga8 S14",
"formula_reduced": "BaGa4S7",
"formula_anonymous": "AB4C7",
"energy": -116.19351659999998,
"energy_per_atom": -4.8413965249999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.1515166,
"band_gap": 2.5800000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038178,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.263000Z",
"spacegroup": 31
}
]
}