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=-formation_energy_per_atom&page=10121",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=10119",
"results": [
{
"id": "mp-730197",
"created_at": "2022-09-04T14:47:17.667352Z",
"structure_string": "Dy14 Pb3 S24\n1.0\n7.302768 0.000000 0.000000\n-2.488187 6.869954 0.000000\n-2.371848 -3.447531 17.909240\nDy Pb S\n14 3 24\ndirect\n0.103282 0.739077 0.053171 Dy\n0.760537 0.115309 0.212674 Dy\n0.123929 0.746945 0.371329 Dy\n0.361691 0.238815 0.128117 Dy\n0.120348 0.751353 0.710496 Dy\n0.762544 0.135366 0.536599 Dy\n0.253736 0.395149 0.288023 Dy\n0.398438 0.265166 0.446654 Dy\n0.620371 0.869457 0.087499 Dy\n0.744922 0.112280 0.879405 Dy\n0.251998 0.382724 0.621662 Dy\n0.381735 0.251815 0.790292 Dy\n0.628626 0.883615 0.413741 Dy\n0.241559 0.377052 0.961905 Dy\n0.878665 0.632392 0.581385 Pb\n0.871955 0.622568 0.918564 Pb\n0.624528 0.874937 0.748864 Pb\n0.627707 0.495523 0.164899 S\n0.147878 0.495571 0.167375 S\n0.637466 0.506491 0.494125 S\n0.007945 0.014837 0.287750 S\n0.150974 0.502080 0.495399 S\n0.497222 0.650945 0.332761 S\n0.000780 0.006305 0.115972 S\n0.855256 0.350536 0.053492 S\n0.628552 0.476740 0.838909 S\n0.376274 0.871031 0.213371 S\n0.023239 0.016125 0.613573 S\n0.137523 0.482032 0.833088 S\n0.480485 0.636054 0.667910 S\n0.009553 0.018372 0.447001 S\n0.853548 0.349764 0.383679 S\n0.488662 0.124207 0.335287 S\n0.377368 0.869812 0.543246 S\n0.995933 0.005820 0.957749 S\n0.484447 0.637262 0.004538 S\n0.015957 0.017221 0.782455 S\n0.864504 0.362716 0.717440 S\n0.492865 0.146641 0.660642 S\n0.354925 0.863872 0.885972 S\n0.488435 0.119979 0.005454 S\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Dy",
"Pb",
"S"
],
"chemical_system": "Dy-Pb-S",
"density": 6.775510501732249,
"density_atomic": 0.04563156537172438,
"volume": 898.5008440101788,
"volume_molar": 13.197313550263656,
"formula_full": "Dy14 Pb3 S24",
"formula_reduced": "Dy14(PbS8)3",
"formula_anonymous": "A3B14C24",
"energy": -183.12586897,
"energy_per_atom": -4.46648460902439,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.05386897,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007225,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.035000Z",
"spacegroup": 1
},
{
"id": "mp-1199483",
"created_at": "2022-09-04T14:47:17.667915Z",
"structure_string": "Na4 Re4 S8 O48\n1.0\n-7.395590 0.000000 1.183474\n-0.299146 0.000000 -10.863055\n0.000000 -12.749463 0.000000\nNa Re S O\n4 4 8 48\ndirect\n0.061959 0.731437 0.637869 Na\n0.561959 0.231437 0.862131 Na\n0.938041 0.268563 0.362131 Na\n0.438041 0.768563 0.137869 Na\n0.095492 0.931449 0.908472 Re\n0.595492 0.431449 0.591528 Re\n0.904508 0.068551 0.091528 Re\n0.404508 0.568551 0.408472 Re\n0.059196 0.227521 0.887360 S\n0.559196 0.727521 0.612640 S\n0.940804 0.772479 0.112640 S\n0.440804 0.272479 0.387360 S\n0.337069 0.061483 0.104102 S\n0.837069 0.561483 0.395898 S\n0.662931 0.938517 0.895898 S\n0.162931 0.438517 0.604102 S\n0.134786 0.853833 0.794010 O\n0.634786 0.353833 0.705990 O\n0.865214 0.146167 0.205990 O\n0.365214 0.646167 0.294010 O\n0.156048 0.106169 0.870345 O\n0.656048 0.606169 0.629655 O\n0.843952 0.893831 0.129655 O\n0.343952 0.393831 0.370345 O\n0.900531 0.222658 0.822747 O\n0.400531 0.722658 0.677253 O\n0.099469 0.777342 0.177253 O\n0.599469 0.277342 0.322747 O\n0.200718 0.328540 0.875916 O\n0.700718 0.828540 0.624084 O\n0.799282 0.671460 0.124084 O\n0.299282 0.171460 0.375916 O\n0.000142 0.215911 0.004762 O\n0.500142 0.715911 0.495238 O\n0.999858 0.784089 0.995238 O\n0.499858 0.284089 0.504762 O\n0.281166 0.958305 0.014855 O\n0.781166 0.458305 0.485145 O\n0.718834 0.041695 0.985145 O\n0.218834 0.541695 0.514855 O\n0.414993 0.174898 0.054505 O\n0.914993 0.674898 0.445495 O\n0.585007 0.825102 0.945495 O\n0.085007 0.325102 0.554505 O\n0.445406 0.000566 0.176016 O\n0.945406 0.500566 0.323984 O\n0.554594 0.999434 0.823984 O\n0.054594 0.499434 0.676016 O\n0.156689 0.075147 0.156188 O\n0.656689 0.575147 0.343812 O\n0.843311 0.924853 0.843812 O\n0.343311 0.424853 0.656188 O\n0.128632 0.933128 0.426637 O\n0.628632 0.433128 0.073363 O\n0.871368 0.066872 0.573363 O\n0.371368 0.566872 0.926637 O\n0.294788 0.477362 0.080940 O\n0.794788 0.977362 0.419060 O\n0.705212 0.522638 0.919060 O\n0.205212 0.022638 0.580940 O\n0.699270 0.426070 0.980835 O\n0.199270 0.926070 0.519165 O\n0.300730 0.573930 0.019165 O\n0.800730 0.073930 0.480835 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Na",
"Re",
"S",
"O"
],
"chemical_system": "Na-O-Re-S",
"density": 3.0042363138414174,
"density_atomic": 0.06220906287694822,
"volume": 1028.789006621018,
"volume_molar": 9.680487828456785,
"formula_full": "Na4 Re4 S8 O48",
"formula_reduced": "NaRe(SO6)2",
"formula_anonymous": "ABC2D12",
"energy": -386.9896943,
"energy_per_atom": -6.0467139734375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.9896943,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001262,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.311000Z",
"spacegroup": 14
},
{
"id": "mp-561081",
"created_at": "2022-09-04T14:47:17.669183Z",
"structure_string": "Cu2 H20 C4 N16 O16\n1.0\n7.807967 0.000000 0.000000\n0.000000 7.006781 0.000000\n0.000000 3.041638 10.178305\nCu H C N O\n2 20 4 16 16\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.658304 0.329940 0.718254 H\n0.231522 0.455955 0.480909 H\n0.035545 0.563444 0.680118 H\n0.341696 0.670060 0.281746 H\n0.535545 0.436556 0.819882 H\n0.841696 0.329940 0.218254 H\n0.211917 0.110425 0.586984 H\n0.731522 0.544045 0.019091 H\n0.288083 0.110425 0.086984 H\n0.158304 0.670060 0.781746 H\n0.268478 0.455955 0.980909 H\n0.464455 0.563444 0.180118 H\n0.883422 0.819368 0.842354 H\n0.616578 0.819368 0.342354 H\n0.964455 0.436556 0.319882 H\n0.116578 0.180632 0.157646 H\n0.768478 0.544045 0.519091 H\n0.383422 0.180632 0.657646 H\n0.711917 0.889575 0.913016 H\n0.788083 0.889575 0.413016 H\n0.422117 0.380750 0.364802 C\n0.922117 0.619250 0.135198 C\n0.077883 0.380750 0.864802 C\n0.577883 0.619250 0.635198 C\n0.114312 0.854287 0.392761 N\n0.829117 0.640878 0.023935 N\n0.335145 0.169486 0.569728 N\n0.164855 0.169486 0.069728 N\n0.835145 0.830514 0.930272 N\n0.410664 0.552563 0.269017 N\n0.089336 0.552563 0.769017 N\n0.170883 0.359122 0.976065 N\n0.385688 0.854287 0.892761 N\n0.614312 0.145713 0.107239 N\n0.329117 0.359122 0.476065 N\n0.885688 0.145713 0.607239 N\n0.664855 0.830514 0.430272 N\n0.589336 0.447437 0.730983 N\n0.670883 0.640878 0.523935 N\n0.910664 0.447437 0.230983 N\n0.770020 0.119083 0.143129 O\n0.229980 0.880917 0.856871 O\n0.988922 0.001050 0.636744 O\n0.011078 0.998950 0.363256 O\n0.020812 0.759425 0.146425 O\n0.979188 0.240575 0.853575 O\n0.436910 0.681584 0.957171 O\n0.936910 0.318416 0.542829 O\n0.270020 0.880917 0.356871 O\n0.563090 0.318416 0.042829 O\n0.729980 0.119083 0.643129 O\n0.488922 0.998950 0.863256 O\n0.511078 0.001050 0.136744 O\n0.479188 0.759425 0.646425 O\n0.063090 0.681584 0.457171 O\n0.520812 0.240575 0.353575 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O",
"density": 2.0140605445741695,
"density_atomic": 0.10415881254615188,
"volume": 556.8419856390038,
"volume_molar": 5.781691066544792,
"formula_full": "Cu2 H20 C4 N16 O16",
"formula_reduced": "CuH10C2(NO)8",
"formula_anonymous": "AB2C8D8E10",
"energy": -365.20705904,
"energy_per_atom": -6.2966734317241375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.43905904,
"band_gap": 0.9333,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9973893,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.587000Z",
"spacegroup": 14
},
{
"id": "mp-1186404",
"created_at": "2022-09-04T14:47:28.682584Z",
"structure_string": "Pa1 Os1 O3\n1.0\n3.960572 0.000000 0.000000\n0.000000 3.960572 0.000000\n0.000000 0.000000 3.960572\nPa Os O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Pa\n0.500000 0.500000 0.500000 Os\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": [
"Pa",
"Os",
"O"
],
"chemical_system": "O-Os-Pa",
"density": 12.542747261475235,
"density_atomic": 0.08048153776420668,
"volume": 62.12604951273307,
"volume_molar": 7.482636300568159,
"formula_full": "Pa1 Os1 O3",
"formula_reduced": "PaOsO3",
"formula_anonymous": "ABC3",
"energy": -43.87619934,
"energy_per_atom": -8.775239868,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.81519934,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0075808,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.890000Z",
"spacegroup": 221
},
{
"id": "mp-1238856",
"created_at": "2022-09-04T14:47:17.652167Z",
"structure_string": "Li4 Cr8 S16\n1.0\n5.407843 0.000000 0.000000\n0.000000 8.150018 0.000000\n0.000000 0.000000 12.930785\nLi Cr S\n4 8 16\ndirect\n0.230943 0.250000 0.396557 Li\n0.769057 0.750000 0.603443 Li\n0.269057 0.750000 0.896557 Li\n0.730943 0.250000 0.103443 Li\n0.022361 0.750000 0.267837 Cr\n0.977639 0.250000 0.732163 Cr\n0.477639 0.250000 0.767837 Cr\n0.522361 0.750000 0.232163 Cr\n0.133828 0.250000 0.923513 Cr\n0.866172 0.750000 0.076487 Cr\n0.366172 0.750000 0.423513 Cr\n0.633828 0.250000 0.576487 Cr\n0.219680 0.455366 0.821833 S\n0.780320 0.544634 0.178167 S\n0.280320 0.544634 0.321833 S\n0.719680 0.455366 0.678167 S\n0.719680 0.044634 0.678167 S\n0.280320 0.955366 0.321833 S\n0.780320 0.955366 0.178167 S\n0.219680 0.044634 0.821833 S\n0.739693 0.250000 0.420699 S\n0.260307 0.750000 0.579301 S\n0.760307 0.750000 0.920699 S\n0.239693 0.250000 0.079301 S\n0.261428 0.750000 0.093421 S\n0.738572 0.250000 0.906579 S\n0.238572 0.250000 0.593421 S\n0.761428 0.750000 0.406579 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Cr",
"S"
],
"chemical_system": "Cr-Li-S",
"density": 2.787727917888187,
"density_atomic": 0.049130422393003616,
"volume": 569.9116481438458,
"volume_molar": 12.257457735306543,
"formula_full": "Li4 Cr8 S16",
"formula_reduced": "Li(CrS2)2",
"formula_anonymous": "AB2C4",
"energy": -176.44764111,
"energy_per_atom": -6.301701468214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.39964111,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8752607,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.677000Z",
"spacegroup": 62
},
{
"id": "mp-1080849",
"created_at": "2022-09-04T14:47:17.654914Z",
"structure_string": "K8 Re8 N16\n1.0\n6.214450 0.000000 0.000000\n0.000000 7.832573 0.000000\n0.000000 0.000000 12.244077\nK Re N\n8 8 16\ndirect\n0.250000 0.133957 0.000000 K\n0.750000 0.866043 0.500000 K\n0.750000 0.866043 0.000000 K\n0.250000 0.133957 0.500000 K\n0.440972 0.387749 0.750000 K\n0.940972 0.612251 0.750000 K\n0.559028 0.612251 0.250000 K\n0.059028 0.387749 0.250000 K\n0.750000 0.366090 0.000000 Re\n0.250000 0.633910 0.500000 Re\n0.250000 0.633910 0.000000 Re\n0.750000 0.366090 0.500000 Re\n0.876177 0.109654 0.750000 Re\n0.376177 0.890346 0.750000 Re\n0.123823 0.890346 0.250000 Re\n0.623823 0.109654 0.250000 Re\n0.181790 0.078128 0.750000 N\n0.681790 0.921872 0.750000 N\n0.818210 0.921872 0.250000 N\n0.318210 0.078128 0.250000 N\n0.803613 0.226934 0.623145 N\n0.303613 0.773066 0.876855 N\n0.196387 0.773066 0.123145 N\n0.696387 0.226934 0.376855 N\n0.196387 0.773066 0.376855 N\n0.696387 0.226934 0.123145 N\n0.803613 0.226934 0.876855 N\n0.303613 0.773066 0.623145 N\n0.500000 0.500000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.500000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Re",
"N"
],
"chemical_system": "K-N-Re",
"density": 5.646419405717618,
"density_atomic": 0.053692889570296935,
"volume": 595.982079863746,
"volume_molar": 11.21589992305325,
"formula_full": "K8 Re8 N16",
"formula_reduced": "KReN2",
"formula_anonymous": "ABC2",
"energy": -253.65985089,
"energy_per_atom": -7.9268703403125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.88385089,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036636,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.015000Z",
"spacegroup": 57
},
{
"id": "mp-1186369",
"created_at": "2022-09-04T14:47:17.657996Z",
"structure_string": "P2 Au6\n1.0\n2.980616 -5.162579 0.000000\n2.980616 5.162579 0.000000\n0.000000 0.000000 4.637141\nP Au\n2 6\ndirect\n0.666667 0.333333 0.250000 P\n0.333333 0.666667 0.750000 P\n0.830673 0.169327 0.750000 Au\n0.338654 0.169327 0.750000 Au\n0.830673 0.661346 0.750000 Au\n0.169327 0.830673 0.250000 Au\n0.661346 0.830673 0.250000 Au\n0.169327 0.338654 0.250000 Au\n",
"nsites": 8,
"nelements": 2,
"elements": [
"P",
"Au"
],
"chemical_system": "Au-P",
"density": 14.471984406987577,
"density_atomic": 0.056057916312568914,
"volume": 142.7095498054803,
"volume_molar": 10.74271245906041,
"formula_full": "P2 Au6",
"formula_reduced": "PAu3",
"formula_anonymous": "AB3",
"energy": -28.03983203,
"energy_per_atom": -3.50497900375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.03983203,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.11e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.922000Z",
"spacegroup": 194
},
{
"id": "mp-778176",
"created_at": "2022-09-04T14:47:17.669501Z",
"structure_string": "Li2 V12 O14 F10\n1.0\n9.284841 0.000000 0.000000\n0.000000 6.588264 0.000000\n0.000000 6.582751 7.006700\nLi V O F\n2 12 14 10\ndirect\n0.235417 0.506739 0.751422 Li\n0.764583 0.506739 0.251422 Li\n0.497389 0.046725 0.979103 V\n0.999817 0.503395 0.993339 V\n0.829329 0.030595 0.975649 V\n0.171426 0.986549 0.999799 V\n0.170671 0.030595 0.475649 V\n0.828574 0.986549 0.499799 V\n0.502611 0.046725 0.479103 V\n0.326862 0.470145 0.515253 V\n0.673158 0.464083 0.536508 V\n0.000183 0.503395 0.493339 V\n0.326842 0.464083 0.036508 V\n0.673138 0.470145 0.015253 V\n0.328442 0.204242 0.801497 O\n0.663598 0.197583 0.807108 O\n0.164425 0.688217 0.004330 O\n0.833840 0.694595 0.003674 O\n0.166160 0.694595 0.503674 O\n0.835575 0.688217 0.504330 O\n0.671558 0.204242 0.301497 O\n0.336402 0.197583 0.307108 O\n0.836821 0.293705 0.498655 O\n0.160605 0.302062 0.494306 O\n0.503662 0.315756 0.498783 O\n0.163179 0.293705 0.998655 O\n0.839395 0.302062 0.994306 O\n0.496338 0.315756 0.998783 O\n0.498578 0.701224 0.509472 F\n0.332112 0.806420 0.693788 F\n0.663112 0.798602 0.699696 F\n0.003370 0.803382 0.689842 F\n0.667888 0.806420 0.193788 F\n0.336888 0.798602 0.199696 F\n0.005169 0.197925 0.797450 F\n0.994831 0.197925 0.297450 F\n0.501422 0.701224 0.009472 F\n0.996630 0.803382 0.189842 F\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 4.025971587150778,
"density_atomic": 0.08865936347776279,
"volume": 428.60673153299837,
"volume_molar": 6.792447547303281,
"formula_full": "Li2 V12 O14 F10",
"formula_reduced": "LiV6O7F5",
"formula_anonymous": "AB5C6D7",
"energy": -304.6396232,
"energy_per_atom": -8.016832189473684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.0016232,
"band_gap": 0.9213,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0006219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.609000Z",
"spacegroup": 7
},
{
"id": "mp-1521395",
"created_at": "2022-09-04T14:47:17.672873Z",
"structure_string": "Na1 Eu1 Ti1 Bi1 O6\n1.0\n0.000000 -4.068330 -4.068330\n4.068330 -0.000000 -4.068330\n4.068330 -4.068330 -0.000000\nNa Eu Ti Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Ti\n-0.000000 -0.000000 -0.000000 Bi\n0.740235 0.259765 0.259765 O\n0.259765 0.740235 0.740235 O\n0.740235 0.259765 0.740235 O\n0.259765 0.740235 0.259765 O\n0.740235 0.740235 0.259765 O\n0.259765 0.259765 0.740235 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Eu",
"Ti",
"Bi",
"O"
],
"chemical_system": "Bi-Eu-Na-O-Ti",
"density": 6.507856498935707,
"density_atomic": 0.07425427886960213,
"volume": 134.67237379762304,
"volume_molar": 8.110159914926216,
"formula_full": "Na1 Eu1 Ti1 Bi1 O6",
"formula_reduced": "NaEuTiBiO6",
"formula_anonymous": "ABCDE6",
"energy": -77.64576852,
"energy_per_atom": -7.764576852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.52376852,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.7109448,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.732000Z",
"spacegroup": 216
},
{
"id": "mp-1078956",
"created_at": "2022-09-04T14:47:17.675682Z",
"structure_string": "Pt1 N4 Cl2 O1\n1.0\n5.752204 0.000000 0.000000\n0.000000 5.752204 0.000000\n0.000000 0.000000 3.017788\nPt N Cl O\n1 4 2 1\ndirect\n0.000000 0.000000 0.000000 Pt\n0.240535 0.240535 0.000000 N\n0.759465 0.759465 0.000000 N\n0.240535 0.759465 0.000000 N\n0.759465 0.240535 0.000000 N\n0.500000 0.000000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n0.500000 0.500000 0.500000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Pt",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-Pt",
"density": 5.6212037298900475,
"density_atomic": 0.08011847979767432,
"volume": 99.85211926390326,
"volume_molar": 7.5165439673941625,
"formula_full": "Pt1 N4 Cl2 O1",
"formula_reduced": "PtN4Cl2O",
"formula_anonymous": "ABC2D4",
"energy": -29.76844322,
"energy_per_atom": -3.7210554025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.85344322,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8324174,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.684000Z",
"spacegroup": 123
},
{
"id": "mp-1205859",
"created_at": "2022-09-04T14:47:17.681322Z",
"structure_string": "K1 Rb2 Pd1 F6\n1.0\n6.383033 0.000000 0.000000\n0.000000 6.383033 0.000000\n-3.191516 -3.191516 4.732115\nK Rb Pd F\n1 2 1 6\ndirect\n0.500000 0.500000 0.000000 K\n0.250000 0.750000 0.500000 Rb\n0.750000 0.250000 0.500000 Rb\n0.000000 0.000000 0.000000 Pd\n0.221197 0.221197 0.000000 F\n0.778803 0.778803 0.000000 F\n0.778803 0.221197 0.000000 F\n0.221197 0.778803 0.000000 F\n0.233152 0.233152 0.466304 F\n0.766848 0.766848 0.533696 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Pd",
"F"
],
"chemical_system": "F-K-Pd-Rb",
"density": 3.7072904145545684,
"density_atomic": 0.051866928488811824,
"volume": 192.80108329833126,
"volume_molar": 11.610752623030358,
"formula_full": "K1 Rb2 Pd1 F6",
"formula_reduced": "KRb2PdF6",
"formula_anonymous": "ABC2D6",
"energy": -44.64199561,
"energy_per_atom": -4.464199561,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.86999561,
"band_gap": 0.5057,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.365000Z",
"spacegroup": 139
},
{
"id": "mp-1245415",
"created_at": "2022-09-04T14:47:17.684534Z",
"structure_string": "Mn8 Sb4 N12\n1.0\n7.164209 -0.551286 -0.036473\n-11.746324 6.086087 0.000000\n-0.340191 -0.656577 8.021957\nMn Sb N\n8 4 12\ndirect\n0.556523 0.038595 0.844196 Mn\n0.443477 0.482072 0.655804 Mn\n0.443477 0.961405 0.155804 Mn\n0.556523 0.517928 0.344196 Mn\n0.697961 0.011675 0.571358 Mn\n0.302039 0.313714 0.928642 Mn\n0.302039 0.988325 0.428642 Mn\n0.697961 0.686286 0.071358 Mn\n0.562036 0.291726 0.611625 Sb\n0.437964 0.729690 0.888375 Sb\n0.437964 0.708274 0.388375 Sb\n0.562036 0.270310 0.111625 Sb\n0.000000 0.728725 0.750000 N\n0.000000 0.271275 0.250000 N\n0.729063 0.166672 0.621909 N\n0.270937 0.437609 0.878091 N\n0.270937 0.833328 0.378091 N\n0.729063 0.562391 0.121909 N\n0.318301 0.008347 0.996715 N\n0.681699 0.690046 0.503285 N\n0.681699 0.991653 0.003285 N\n0.318301 0.309954 0.496715 N\n0.000000 0.067927 0.750000 N\n0.000000 0.932073 0.250000 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"Sb",
"N"
],
"chemical_system": "Mn-N-Sb",
"density": 6.110427997694061,
"density_atomic": 0.08068048638404665,
"volume": 297.4696990020333,
"volume_molar": 7.4641849967711495,
"formula_full": "Mn8 Sb4 N12",
"formula_reduced": "Mn2SbN3",
"formula_anonymous": "AB2C3",
"energy": -189.39172527,
"energy_per_atom": -7.89132188625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.05972527,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9852333,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.628000Z",
"spacegroup": 15
}
]
}