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=-created_at&page=11566",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=11564",
"results": [
{
"id": "mp-755252",
"created_at": "2022-09-04T14:39:27.279527Z",
"structure_string": "Dy2 H2 O4\n1.0\n1.764920 -3.056931 0.000000\n1.764920 3.056931 0.000000\n0.000000 0.000000 9.224384\nDy H O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.333333 0.666667 0.250000 H\n0.666667 0.333333 0.750000 H\n0.333333 0.666667 0.117094 O\n0.333333 0.666667 0.382906 O\n0.666667 0.333333 0.882906 O\n0.666667 0.333333 0.617094 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Dy",
"H",
"O"
],
"chemical_system": "Dy-H-O",
"density": 6.523231587403186,
"density_atomic": 0.08037332900747234,
"volume": 99.53550635256425,
"volume_molar": 7.492710373412702,
"formula_full": "Dy2 H2 O4",
"formula_reduced": "DyHO2",
"formula_anonymous": "ABC2",
"energy": -59.0975874,
"energy_per_atom": -7.387198425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.3495874,
"band_gap": 3.9345,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.85e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.875000Z",
"spacegroup": 194
},
{
"id": "mp-1204089",
"created_at": "2022-09-04T14:39:27.274985Z",
"structure_string": "Cs6 Li6 U6 P12 S48\n1.0\n10.679991 -7.825418 0.000000\n10.679991 7.825418 0.000000\n4.946169 0.000000 12.281482\nCs Li U P S\n6 6 6 12 48\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.422563 0.422563 0.422563 Cs\n0.922563 0.922563 0.922563 Cs\n0.577437 0.577437 0.577437 Cs\n0.077437 0.077437 0.077437 Cs\n0.611063 0.888937 0.250000 Li\n0.250000 0.611063 0.888937 Li\n0.888937 0.250000 0.611063 Li\n0.750000 0.388937 0.111063 Li\n0.111063 0.750000 0.388937 Li\n0.388937 0.111063 0.750000 Li\n0.913416 0.586584 0.250000 U\n0.250000 0.913416 0.586584 U\n0.586584 0.250000 0.913416 U\n0.750000 0.086584 0.413416 U\n0.413416 0.750000 0.086584 U\n0.086584 0.413416 0.750000 U\n0.172888 0.189263 0.625093 P\n0.625093 0.172888 0.189263 P\n0.189263 0.625093 0.172888 P\n0.125093 0.689263 0.672888 P\n0.672888 0.125093 0.689263 P\n0.689263 0.672888 0.125093 P\n0.827112 0.810737 0.374907 P\n0.374907 0.827112 0.810737 P\n0.810737 0.374907 0.827112 P\n0.874907 0.310737 0.327112 P\n0.327112 0.874907 0.310737 P\n0.310737 0.327112 0.874907 P\n0.163555 0.350119 0.545877 S\n0.545877 0.163555 0.350119 S\n0.350119 0.545877 0.163555 S\n0.045877 0.850119 0.663555 S\n0.663555 0.045877 0.850119 S\n0.850119 0.663555 0.045877 S\n0.836445 0.649881 0.454123 S\n0.454123 0.836445 0.649881 S\n0.649881 0.454123 0.836445 S\n0.954123 0.149881 0.336445 S\n0.336445 0.954123 0.149881 S\n0.149881 0.336445 0.954123 S\n0.309961 0.372693 0.711838 S\n0.711838 0.309961 0.372693 S\n0.372693 0.711838 0.309961 S\n0.211838 0.872693 0.809961 S\n0.809961 0.211838 0.872693 S\n0.872693 0.809961 0.211838 S\n0.690039 0.627307 0.288162 S\n0.288162 0.690039 0.627307 S\n0.627307 0.288162 0.690039 S\n0.788162 0.127307 0.190039 S\n0.190039 0.788162 0.127307 S\n0.127307 0.190039 0.788162 S\n0.326458 0.094291 0.588397 S\n0.588397 0.326458 0.094291 S\n0.094291 0.588397 0.326458 S\n0.088397 0.594291 0.826458 S\n0.826458 0.088397 0.594291 S\n0.594291 0.826458 0.088397 S\n0.673542 0.905709 0.411603 S\n0.411603 0.673542 0.905709 S\n0.905709 0.411603 0.673542 S\n0.911603 0.405709 0.173542 S\n0.173542 0.911603 0.405709 S\n0.405709 0.173542 0.911603 S\n0.085601 0.614377 0.579573 S\n0.579573 0.085601 0.614377 S\n0.614377 0.579573 0.085601 S\n0.079573 0.114377 0.585601 S\n0.585601 0.079573 0.114377 S\n0.114377 0.585601 0.079573 S\n0.914399 0.385623 0.420427 S\n0.420427 0.914399 0.385623 S\n0.385623 0.420427 0.914399 S\n0.920427 0.885623 0.414399 S\n0.414399 0.920427 0.885623 S\n0.885623 0.414399 0.920427 S\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Cs",
"Li",
"U",
"P",
"S"
],
"chemical_system": "Cs-Li-P-S-U",
"density": 3.3795921095709023,
"density_atomic": 0.03799578305267651,
"volume": 2052.8593894712617,
"volume_molar": 15.849497697286667,
"formula_full": "Cs6 Li6 U6 P12 S48",
"formula_reduced": "CsLiU(PS4)2",
"formula_anonymous": "ABCD2E8",
"energy": -437.83532686,
"energy_per_atom": -5.613273421282051,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.69132686,
"band_gap": 0.153,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.1566088,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.169000Z",
"spacegroup": 167
},
{
"id": "mp-1228205",
"created_at": "2022-09-04T14:39:27.261173Z",
"structure_string": "Ba8 Ca2 Mn4 Mo2 O24\n1.0\n5.929837 0.000000 -0.000008\n-0.000027 3.423726 19.753972\n-2.964918 -5.135314 -0.000045\nBa Ca Mn Mo O\n8 2 4 2 24\ndirect\n0.314068 0.942219 0.628137 Ba\n0.814074 0.442236 0.628146 Ba\n0.183547 0.550578 0.367095 Ba\n0.683544 0.050567 0.367087 Ba\n0.898913 0.696778 0.797828 Ba\n0.398910 0.196763 0.797816 Ba\n0.611862 0.835620 0.223725 Ba\n0.111874 0.335643 0.223745 Ba\n0.251956 0.755887 0.503913 Ca\n0.751959 0.255887 0.503915 Ca\n0.998717 0.996115 0.997435 Mn\n0.455608 0.366817 0.911212 Mn\n0.498709 0.496105 0.997420 Mn\n0.955569 0.866754 0.911137 Mn\n0.544271 0.632803 0.088546 Mo\n0.044271 0.132807 0.088543 Mo\n0.831792 0.936962 0.105206 O\n0.331794 0.436952 0.105195 O\n0.831770 0.936966 0.663541 O\n0.331771 0.436957 0.663543 O\n0.273414 0.936962 0.105207 O\n0.773404 0.436953 0.105198 O\n0.665457 0.560295 0.894827 O\n0.165465 0.060299 0.894830 O\n0.665475 0.560291 0.330954 O\n0.165483 0.060294 0.330969 O\n0.229368 0.560295 0.894828 O\n0.729365 0.060298 0.894828 O\n0.401261 0.678178 0.276990 O\n0.901254 0.178172 0.276992 O\n0.401261 0.678196 0.802528 O\n0.901254 0.178192 0.802510 O\n0.875725 0.678178 0.276990 O\n0.375737 0.178174 0.276991 O\n0.090623 0.815641 0.724907 O\n0.590634 0.315640 0.724905 O\n0.090634 0.815625 0.181268 O\n0.590645 0.315622 0.181280 O\n0.634284 0.815641 0.724908 O\n0.134282 0.315638 0.724903 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Mn",
"Mo",
"O"
],
"chemical_system": "Ba-Ca-Mn-Mo-O",
"density": 5.45027626904653,
"density_atomic": 0.06649615231381219,
"volume": 601.5385643853477,
"volume_molar": 9.056374768242216,
"formula_full": "Ba8 Ca2 Mn4 Mo2 O24",
"formula_reduced": "Ba4CaMn2MoO12",
"formula_anonymous": "ABC2D4E12",
"energy": -303.57975694000004,
"energy_per_atom": -7.589493923500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.01575694,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0025976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.835000Z",
"spacegroup": 160
},
{
"id": "mp-1191106",
"created_at": "2022-09-04T14:39:27.260814Z",
"structure_string": "Sc4 Fe4 B16\n1.0\n5.767540 0.000000 0.000000\n0.000000 11.133559 0.000000\n0.000000 0.000000 3.227081\nSc Fe B\n4 4 16\ndirect\n0.628432 0.350105 0.000000 Sc\n0.371568 0.649895 0.000000 Sc\n0.128432 0.149895 0.000000 Sc\n0.871568 0.850105 0.000000 Sc\n0.634551 0.089432 0.000000 Fe\n0.365449 0.910568 0.000000 Fe\n0.134551 0.410568 0.000000 Fe\n0.865449 0.589432 0.000000 Fe\n0.788163 0.185345 0.500000 B\n0.211837 0.814655 0.500000 B\n0.288163 0.314655 0.500000 B\n0.711837 0.685345 0.500000 B\n0.864890 0.031040 0.500000 B\n0.135110 0.968959 0.500000 B\n0.364890 0.468960 0.500000 B\n0.635110 0.531041 0.500000 B\n0.886075 0.451874 0.500000 B\n0.113925 0.548126 0.500000 B\n0.386075 0.048126 0.500000 B\n0.613925 0.951874 0.500000 B\n0.977021 0.306222 0.500000 B\n0.022979 0.693778 0.500000 B\n0.477021 0.193778 0.500000 B\n0.522979 0.806222 0.500000 B\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sc",
"Fe",
"B"
],
"chemical_system": "B-Fe-Sc",
"density": 4.617134382081999,
"density_atomic": 0.11581818245552018,
"volume": 207.2213489381701,
"volume_molar": 5.199650549094737,
"formula_full": "Sc4 Fe4 B16",
"formula_reduced": "ScFeB4",
"formula_anonymous": "ABC4",
"energy": -182.16680233,
"energy_per_atom": -7.590283430416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.16680233,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0367965,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.718000Z",
"spacegroup": 55
},
{
"id": "mp-571660",
"created_at": "2022-09-04T14:39:27.258560Z",
"structure_string": "Cd12 I24\n1.0\n2.167524 -3.754262 0.000000\n2.167524 3.754262 0.000000\n0.000000 0.000000 91.872120\nCd I\n12 24\ndirect\n0.000000 0.000000 0.020864 Cd\n0.000000 0.000000 0.187526 Cd\n0.333333 0.666667 0.104154 Cd\n0.333333 0.666667 0.604155 Cd\n0.333333 0.666667 0.854174 Cd\n0.333333 0.666667 0.520843 Cd\n0.000000 0.000000 0.770817 Cd\n0.333333 0.666667 0.270818 Cd\n0.333333 0.666667 0.354164 Cd\n0.000000 0.000000 0.437498 Cd\n0.333333 0.666667 0.937497 Cd\n0.333333 0.666667 0.687507 Cd\n0.333333 0.666667 0.168762 I\n0.000000 0.000000 0.585412 I\n0.666667 0.333333 0.789569 I\n0.000000 0.000000 0.335421 I\n0.333333 0.666667 0.418732 I\n0.000000 0.000000 0.085413 I\n0.666667 0.333333 0.456251 I\n0.666667 0.333333 0.206272 I\n0.666667 0.333333 0.956240 I\n0.000000 0.000000 0.835429 I\n0.000000 0.000000 0.918759 I\n0.000000 0.000000 0.502099 I\n0.666667 0.333333 0.539586 I\n0.666667 0.333333 0.122900 I\n0.666667 0.333333 0.039610 I\n0.333333 0.666667 0.002100 I\n0.666667 0.333333 0.289564 I\n0.666667 0.333333 0.372905 I\n0.666667 0.333333 0.622904 I\n0.666667 0.333333 0.706249 I\n0.333333 0.666667 0.752049 I\n0.000000 0.000000 0.668763 I\n0.000000 0.000000 0.252077 I\n0.666667 0.333333 0.872917 I\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 4.880565036568425,
"density_atomic": 0.02407688367436245,
"volume": 1495.2101146849632,
"volume_molar": 25.012127156690532,
"formula_full": "Cd12 I24",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy": -77.85432628000001,
"energy_per_atom": -2.1626201744444447,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.75832628,
"band_gap": 2.3966,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020131,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.267000Z",
"spacegroup": 156
},
{
"id": "mp-555327",
"created_at": "2022-09-04T14:39:27.255019Z",
"structure_string": "Mn2 Se2 O8\n1.0\n-1.980370 4.708284 0.000000\n0.000000 0.000000 6.956027\n5.107739 -0.028372 0.000000\nMn Se O\n2 2 8\ndirect\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.351506 0.250000 0.648494 Se\n0.648494 0.750000 0.351506 Se\n0.247011 0.450765 0.752989 O\n0.752989 0.549235 0.247011 O\n0.247011 0.049235 0.752989 O\n0.752989 0.950765 0.247011 O\n0.286534 0.750000 0.224249 O\n0.713466 0.250000 0.775751 O\n0.775751 0.750000 0.713466 O\n0.224249 0.250000 0.286534 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"Se",
"O"
],
"chemical_system": "Mn-O-Se",
"density": 3.9380260999089445,
"density_atomic": 0.07190258531985684,
"volume": 166.8924691180199,
"volume_molar": 8.375416173438907,
"formula_full": "Mn2 Se2 O8",
"formula_reduced": "MnSeO4",
"formula_anonymous": "ABC4",
"energy": -83.20402616000001,
"energy_per_atom": -6.933668846666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.37202616,
"band_gap": 1.2889000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.021000Z",
"spacegroup": 63
},
{
"id": "mp-1095432",
"created_at": "2022-09-04T14:39:27.254109Z",
"structure_string": "H8 W4\n1.0\n3.113467 0.000000 0.000000\n0.000000 5.059199 0.000000\n0.000000 0.000000 5.363934\nH W\n8 4\ndirect\n0.250000 0.612905 0.073947 H\n0.250000 0.112905 0.426053 H\n0.750000 0.387095 0.926053 H\n0.750000 0.887095 0.573947 H\n0.250000 0.475353 0.669831 H\n0.250000 0.975353 0.830169 H\n0.750000 0.524647 0.330169 H\n0.750000 0.024647 0.169831 H\n0.750000 0.771254 0.914055 W\n0.750000 0.271254 0.585945 W\n0.250000 0.228746 0.085945 W\n0.250000 0.728746 0.414055 W\n",
"nsites": 12,
"nelements": 2,
"elements": [
"H",
"W"
],
"chemical_system": "H-W",
"density": 14.61086538834209,
"density_atomic": 0.1420272869888461,
"volume": 84.49080634020984,
"volume_molar": 4.240129405888702,
"formula_full": "H8 W4",
"formula_reduced": "H2W",
"formula_anonymous": "AB2",
"energy": -76.86748622,
"energy_per_atom": -6.405623851666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.43548622,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030696,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.740000Z",
"spacegroup": 62
},
{
"id": "mp-1212249",
"created_at": "2022-09-04T14:39:27.252826Z",
"structure_string": "Hf6 Ag2 Hg6 F40\n1.0\n5.388777 -9.333636 0.000000\n5.388777 9.333636 0.000000\n0.000000 0.000000 8.632574\nHf Ag Hg F\n6 2 6 40\ndirect\n0.418263 0.140061 0.250000 Hf\n0.581737 0.859939 0.750000 Hf\n0.859939 0.278202 0.250000 Hf\n0.140061 0.721798 0.750000 Hf\n0.721798 0.581737 0.250000 Hf\n0.278202 0.418263 0.750000 Hf\n0.000000 0.000000 0.250000 Ag\n0.000000 0.000000 0.750000 Ag\n0.270719 0.430539 0.250000 Hg\n0.729281 0.569461 0.750000 Hg\n0.569461 0.840181 0.250000 Hg\n0.430539 0.159819 0.750000 Hg\n0.159819 0.729281 0.250000 Hg\n0.840181 0.270719 0.750000 Hg\n0.425068 0.145162 0.020026 F\n0.574932 0.854838 0.979974 F\n0.854838 0.279906 0.020026 F\n0.574932 0.854838 0.520026 F\n0.145162 0.720094 0.979974 F\n0.425068 0.145162 0.479974 F\n0.720094 0.574932 0.020026 F\n0.145162 0.720094 0.520026 F\n0.279906 0.425068 0.979974 F\n0.854838 0.279906 0.479974 F\n0.279906 0.425068 0.520026 F\n0.720094 0.574932 0.479974 F\n0.282731 0.222085 0.250000 F\n0.717269 0.777915 0.750000 F\n0.777915 0.060647 0.250000 F\n0.222085 0.939353 0.750000 F\n0.939353 0.717269 0.250000 F\n0.060647 0.282731 0.750000 F\n0.029692 0.233115 0.250000 F\n0.970308 0.766885 0.750000 F\n0.766885 0.796578 0.250000 F\n0.233115 0.203422 0.750000 F\n0.203422 0.970308 0.250000 F\n0.796578 0.029692 0.750000 F\n0.333333 0.666667 0.250000 F\n0.666667 0.333333 0.750000 F\n0.634210 0.185476 0.250000 F\n0.365790 0.814524 0.750000 F\n0.814524 0.448734 0.250000 F\n0.185476 0.551266 0.750000 F\n0.551266 0.365790 0.250000 F\n0.448734 0.634210 0.750000 F\n0.053303 0.467552 0.250000 F\n0.946697 0.532448 0.750000 F\n0.532448 0.585751 0.250000 F\n0.467552 0.414249 0.750000 F\n0.414249 0.946697 0.250000 F\n0.585751 0.053303 0.750000 F\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Hf",
"Ag",
"Hg",
"F"
],
"chemical_system": "Ag-F-Hf-Hg",
"density": 6.215004719678908,
"density_atomic": 0.06218453375862198,
"volume": 868.3831289884491,
"volume_molar": 9.684306363662364,
"formula_full": "Hf6 Ag2 Hg6 F40",
"formula_reduced": "Hf3AgHg3F20",
"formula_anonymous": "AB3C3D20",
"energy": -308.18086743000003,
"energy_per_atom": -5.707053100555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.70086743,
"band_gap": 0.7608999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0153583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.796000Z",
"spacegroup": 176
},
{
"id": "mp-554569",
"created_at": "2022-09-04T14:39:27.248839Z",
"structure_string": "Ti8 Fe2 P12 O48\n1.0\n14.339607 -4.321331 0.000000\n14.339607 4.321331 0.000000\n13.037346 0.000000 7.370605\nTi Fe P O\n8 2 12 48\ndirect\n0.303692 0.303692 0.303692 Ti\n0.444058 0.444058 0.444058 Ti\n0.555942 0.555942 0.555942 Ti\n0.947159 0.947159 0.947159 Ti\n0.194649 0.194649 0.194649 Ti\n0.696308 0.696308 0.696308 Ti\n0.805351 0.805351 0.805351 Ti\n0.052841 0.052841 0.052841 Ti\n0.124534 0.124534 0.124534 Fe\n0.875466 0.875466 0.875466 Fe\n0.539820 0.963383 0.240006 P\n0.240006 0.539820 0.963382 P\n0.460180 0.759994 0.036618 P\n0.213187 0.786813 0.500000 P\n0.786813 0.500000 0.213187 P\n0.036618 0.460180 0.759994 P\n0.710963 0.289037 0.000000 P\n0.759994 0.036618 0.460180 P\n0.500000 0.213187 0.786813 P\n0.963383 0.240006 0.539820 P\n0.000000 0.710963 0.289037 P\n0.289037 0.000000 0.710963 P\n0.185024 0.973692 0.327751 O\n0.697067 0.475883 0.837161 O\n0.228100 0.427554 0.601419 O\n0.162839 0.524117 0.302933 O\n0.062344 0.723232 0.954019 O\n0.200092 0.055022 0.833309 O\n0.954019 0.062344 0.723232 O\n0.795130 0.962373 0.590108 O\n0.722438 0.909380 0.537281 O\n0.037627 0.204870 0.409892 O\n0.524117 0.302933 0.162839 O\n0.833309 0.200092 0.055022 O\n0.327751 0.185024 0.973692 O\n0.944978 0.799908 0.166691 O\n0.650342 0.485880 0.274857 O\n0.962373 0.590108 0.795130 O\n0.409892 0.037627 0.204870 O\n0.166691 0.944978 0.799908 O\n0.973692 0.327751 0.185024 O\n0.771900 0.398581 0.572446 O\n0.601419 0.228100 0.427554 O\n0.045981 0.276768 0.937656 O\n0.725143 0.514120 0.349658 O\n0.799908 0.166691 0.944978 O\n0.349658 0.725143 0.514120 O\n0.302933 0.162839 0.524117 O\n0.274857 0.650342 0.485880 O\n0.937656 0.045981 0.276768 O\n0.398581 0.572446 0.771900 O\n0.055022 0.833309 0.200092 O\n0.090620 0.277562 0.462719 O\n0.909380 0.537281 0.722438 O\n0.485880 0.274857 0.650342 O\n0.814976 0.672249 0.026308 O\n0.537281 0.722438 0.909380 O\n0.590108 0.795130 0.962373 O\n0.204870 0.409892 0.037627 O\n0.672249 0.026308 0.814976 O\n0.514120 0.349658 0.725143 O\n0.475883 0.837161 0.697067 O\n0.427554 0.601419 0.228100 O\n0.026308 0.814976 0.672249 O\n0.572446 0.771900 0.398581 O\n0.462719 0.090620 0.277562 O\n0.276768 0.937656 0.045981 O\n0.723232 0.954019 0.062344 O\n0.277562 0.462719 0.090620 O\n0.837161 0.697067 0.475883 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Ti",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P-Ti",
"density": 2.9709016234680816,
"density_atomic": 0.07663199374791804,
"volume": 913.4565939947474,
"volume_molar": 7.858520267409342,
"formula_full": "Ti8 Fe2 P12 O48",
"formula_reduced": "Ti4Fe(PO4)6",
"formula_anonymous": "AB4C6D24",
"energy": -589.5535645699999,
"energy_per_atom": -8.422193779571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -552.06556457,
"band_gap": 2.1725,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0008271,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.215000Z",
"spacegroup": 155
},
{
"id": "mp-1373421",
"created_at": "2022-09-04T14:39:27.247922Z",
"structure_string": "V4 Cr4 O12\n1.0\n-5.126993 0.000000 0.000000\n2.557955 4.867890 0.000000\n-0.003393 -2.655871 -8.418936\nV Cr O\n4 4 12\ndirect\n0.780111 0.629049 0.924211 V\n0.476793 0.122950 0.825310 V\n0.973127 0.623210 0.324386 V\n0.721830 0.871203 0.575435 V\n0.271984 0.122832 0.424983 Cr\n0.023748 0.372865 0.674731 Cr\n0.525039 0.875128 0.174932 Cr\n0.228045 0.378608 0.075119 Cr\n0.523896 0.472742 0.276782 O\n0.024725 0.974856 0.776925 O\n0.571097 0.126456 0.624966 O\n0.932776 0.376300 0.874646 O\n0.477468 0.226942 0.026536 O\n0.974188 0.723701 0.527533 O\n0.024778 0.275065 0.472950 O\n0.525460 0.775821 0.975213 O\n0.076027 0.626887 0.123956 O\n0.426289 0.874895 0.374478 O\n0.974000 0.027511 0.223714 O\n0.468622 0.522981 0.723194 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"V",
"Cr",
"O"
],
"chemical_system": "Cr-O-V",
"density": 4.771343255848526,
"density_atomic": 0.09518517379881469,
"volume": 210.11675665237954,
"volume_molar": 6.326763422976479,
"formula_full": "V4 Cr4 O12",
"formula_reduced": "VCrO3",
"formula_anonymous": "ABC3",
"energy": -152.03997442,
"energy_per_atom": -7.601998720999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.99997442,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6371826,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.727000Z",
"spacegroup": 1
},
{
"id": "mp-558725",
"created_at": "2022-09-04T14:39:27.247283Z",
"structure_string": "Ba10 Ru4 Br4 O18\n1.0\n2.968308 -5.141260 0.000000\n2.968308 5.141260 0.000000\n0.000000 0.000000 25.928248\nBa Ru Br O\n10 4 4 18\ndirect\n0.333333 0.666667 0.913706 Ba\n0.666667 0.333333 0.413706 Ba\n0.666667 0.333333 0.086294 Ba\n0.333333 0.666667 0.173507 Ba\n0.666667 0.333333 0.673507 Ba\n0.333333 0.666667 0.326493 Ba\n0.666667 0.333333 0.826493 Ba\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.586294 Ba\n0.333333 0.666667 0.750000 Ba\n0.000000 0.000000 0.805119 Ru\n0.000000 0.000000 0.305119 Ru\n0.000000 0.000000 0.694881 Ru\n0.000000 0.000000 0.194881 Ru\n0.333333 0.666667 0.454019 Br\n0.333333 0.666667 0.045981 Br\n0.666667 0.333333 0.545981 Br\n0.666667 0.333333 0.954019 Br\n0.159846 0.840154 0.657946 O\n0.680309 0.840154 0.842054 O\n0.159846 0.319691 0.657946 O\n0.849059 0.150941 0.750000 O\n0.301882 0.150941 0.750000 O\n0.150941 0.301882 0.250000 O\n0.150941 0.849059 0.250000 O\n0.698118 0.849059 0.250000 O\n0.840154 0.159846 0.342054 O\n0.319691 0.159846 0.157946 O\n0.849059 0.698118 0.750000 O\n0.840154 0.680309 0.157946 O\n0.319691 0.159846 0.342054 O\n0.840154 0.159846 0.157946 O\n0.159846 0.319691 0.842054 O\n0.840154 0.680309 0.342054 O\n0.680309 0.840154 0.657946 O\n0.159846 0.840154 0.842054 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Ru",
"Br",
"O"
],
"chemical_system": "Ba-Br-O-Ru",
"density": 5.004769074426473,
"density_atomic": 0.04549050973809337,
"volume": 791.3738537392977,
"volume_molar": 13.238235391671395,
"formula_full": "Ba10 Ru4 Br4 O18",
"formula_reduced": "Ba5Ru2Br2O9",
"formula_anonymous": "A2B2C5D9",
"energy": -240.37784935,
"energy_per_atom": -6.677162481944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.87584935,
"band_gap": 0.4718,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0063974,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.182000Z",
"spacegroup": 194
},
{
"id": "mp-555562",
"created_at": "2022-09-04T14:39:27.246105Z",
"structure_string": "Li8 I8 O24\n1.0\n9.977056 0.000000 0.000000\n0.000000 9.977056 0.000000\n0.000000 0.000000 6.772338\nLi I O\n8 8 24\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.250000 Li\n0.500000 0.500000 0.000000 Li\n0.250000 0.250000 0.250000 Li\n0.750000 0.250000 0.750000 Li\n0.250000 0.750000 0.750000 Li\n0.000000 0.000000 0.500000 Li\n0.715961 0.011407 0.145900 I\n0.215961 0.511407 0.354100 I\n0.284039 0.988593 0.145900 I\n0.784039 0.488593 0.354100 I\n0.011407 0.284039 0.854100 I\n0.511407 0.784039 0.645900 I\n0.488593 0.215961 0.645900 I\n0.988593 0.715961 0.854100 I\n0.192323 0.080147 0.952482 O\n0.919853 0.192323 0.047518 O\n0.120935 0.596016 0.793520 O\n0.620935 0.096016 0.706480 O\n0.971122 0.167809 0.655836 O\n0.692323 0.580147 0.547518 O\n0.471122 0.667809 0.844164 O\n0.832191 0.971122 0.344164 O\n0.528878 0.332191 0.844164 O\n0.379065 0.903984 0.706480 O\n0.028878 0.832191 0.655836 O\n0.080147 0.807677 0.047518 O\n0.403984 0.120935 0.206480 O\n0.596016 0.879065 0.206480 O\n0.419853 0.692323 0.452482 O\n0.167809 0.028878 0.344164 O\n0.096016 0.379065 0.293520 O\n0.332191 0.471122 0.155836 O\n0.879065 0.403984 0.793520 O\n0.807677 0.919853 0.952482 O\n0.667809 0.528878 0.155836 O\n0.307677 0.419853 0.547518 O\n0.580147 0.307677 0.452482 O\n0.903984 0.620935 0.293520 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"I",
"O"
],
"chemical_system": "I-Li-O",
"density": 3.5833879372455195,
"density_atomic": 0.059335765064673515,
"volume": 674.1296746810573,
"volume_molar": 10.149259478555837,
"formula_full": "Li8 I8 O24",
"formula_reduced": "LiIO3",
"formula_anonymous": "ABC3",
"energy": -195.72807277000004,
"energy_per_atom": -4.893201819250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.24007277,
"band_gap": 3.5575,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.438000Z",
"spacegroup": 86
}
]
}