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=27",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=25",
"results": [
{
"id": "mp-1196276",
"created_at": "2022-09-04T14:39:05.944609Z",
"structure_string": "Ca8 As8 H8 O40\n1.0\n-6.829073 0.000000 0.000000\n0.000000 0.000000 -7.932736\n0.000000 -16.322874 0.000000\nCa As H O\n8 8 8 40\ndirect\n0.872887 0.682658 0.047594 Ca\n0.627113 0.817342 0.547594 Ca\n0.372887 0.817342 0.952406 Ca\n0.127113 0.682658 0.452406 Ca\n0.127113 0.317342 0.952406 Ca\n0.372887 0.182658 0.452406 Ca\n0.627113 0.182658 0.047594 Ca\n0.872887 0.317342 0.547594 Ca\n0.871574 0.065581 0.386429 As\n0.628426 0.434419 0.886429 As\n0.371574 0.434419 0.613571 As\n0.128426 0.065581 0.113571 As\n0.128426 0.934419 0.613571 As\n0.371574 0.565581 0.113571 As\n0.628426 0.565581 0.386429 As\n0.871574 0.934419 0.886429 As\n0.678618 0.241578 0.313085 H\n0.821382 0.258422 0.813085 H\n0.178618 0.258422 0.686915 H\n0.321382 0.241578 0.186915 H\n0.321382 0.758422 0.686915 H\n0.178618 0.741578 0.186915 H\n0.821382 0.741578 0.313085 H\n0.678618 0.758422 0.813085 H\n0.699381 0.058377 0.464094 O\n0.800619 0.441623 0.964094 O\n0.199381 0.441623 0.535906 O\n0.300619 0.058377 0.035906 O\n0.300619 0.941623 0.535906 O\n0.199381 0.558377 0.035906 O\n0.800619 0.558377 0.464094 O\n0.699381 0.941623 0.964094 O\n0.039120 0.207111 0.425068 O\n0.460881 0.292889 0.925068 O\n0.539119 0.292889 0.574932 O\n0.960881 0.207111 0.074932 O\n0.960881 0.792889 0.574932 O\n0.539119 0.707111 0.074932 O\n0.460881 0.707111 0.425068 O\n0.039120 0.792889 0.925068 O\n0.968979 0.873356 0.364913 O\n0.531021 0.626644 0.864913 O\n0.468979 0.626644 0.635087 O\n0.031021 0.873356 0.135087 O\n0.031021 0.126644 0.635087 O\n0.468979 0.373356 0.135087 O\n0.531021 0.373356 0.364913 O\n0.968979 0.126644 0.864913 O\n0.760368 0.140263 0.296689 O\n0.739632 0.359737 0.796689 O\n0.260368 0.359737 0.703311 O\n0.239632 0.140263 0.203311 O\n0.239632 0.859737 0.703311 O\n0.260368 0.640263 0.203311 O\n0.739632 0.640263 0.296689 O\n0.760368 0.859737 0.796689 O\n0.887934 0.461524 0.159006 O\n0.612066 0.038476 0.659006 O\n0.387934 0.038476 0.840994 O\n0.112066 0.461524 0.340994 O\n0.112066 0.538476 0.840994 O\n0.387934 0.961524 0.340994 O\n0.612066 0.961524 0.159006 O\n0.887934 0.538476 0.659006 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ca",
"As",
"H",
"O"
],
"chemical_system": "As-Ca-H-O",
"density": 2.9445832051355287,
"density_atomic": 0.07237666860976238,
"volume": 884.2628602467547,
"volume_molar": 8.320555333197133,
"formula_full": "Ca8 As8 H8 O40",
"formula_reduced": "CaAsHO5",
"formula_anonymous": "ABCD5",
"energy": -387.613265,
"energy_per_atom": -6.056457265625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.133265,
"band_gap": 0.9602,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0005493,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.698000Z",
"spacegroup": 60
},
{
"id": "mp-1227638",
"created_at": "2022-09-04T14:39:05.945291Z",
"structure_string": "Ba2 Ti4 Fe8 O22\n1.0\n5.178383 2.988569 0.000000\n-5.178383 2.988569 0.000000\n0.000000 0.059536 13.333892\nBa Ti Fe O\n2 4 8 22\ndirect\n0.666217 0.333783 0.750000 Ba\n0.333783 0.666217 0.250000 Ba\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.667121 0.332879 0.250000 Ti\n0.332879 0.667121 0.750000 Ti\n0.003369 0.001732 0.859163 Fe\n0.996631 0.998268 0.140837 Fe\n0.001732 0.003369 0.359163 Fe\n0.998268 0.996631 0.640837 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.661870 0.323810 0.411736 O\n0.338130 0.676190 0.588264 O\n0.323810 0.661870 0.911736 O\n0.676190 0.338130 0.088264 O\n0.348343 0.174409 0.919960 O\n0.834118 0.651328 0.920092 O\n0.834422 0.183020 0.920052 O\n0.651657 0.825591 0.080040 O\n0.165882 0.348672 0.079908 O\n0.165578 0.816980 0.079948 O\n0.651328 0.834118 0.420092 O\n0.174409 0.348343 0.419960 O\n0.183020 0.834422 0.420052 O\n0.348672 0.165882 0.579908 O\n0.825591 0.651657 0.580040 O\n0.816980 0.165578 0.579948 O\n0.689385 0.845017 0.751633 O\n0.154983 0.310615 0.748367 O\n0.154533 0.845467 0.750000 O\n0.310615 0.154983 0.248367 O\n0.845017 0.689385 0.251633 O\n0.845467 0.154533 0.250000 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Ti",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Ti",
"density": 5.089207906705203,
"density_atomic": 0.08722844217046846,
"volume": 412.70942257166604,
"volume_molar": 6.903872876958038,
"formula_full": "Ba2 Ti4 Fe8 O22",
"formula_reduced": "BaTi2Fe4O11",
"formula_anonymous": "AB2C4D11",
"energy": -300.2716961,
"energy_per_atom": -8.340880447222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.1096961,
"band_gap": 1.6364,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.009658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.414000Z",
"spacegroup": 15
},
{
"id": "mp-1048748",
"created_at": "2022-09-04T14:39:05.946609Z",
"structure_string": "Sr4 Y2 W4 O14\n1.0\n-2.788640 2.927308 13.353008\n2.788640 -2.927308 13.353008\n2.788640 2.927308 -13.353008\nSr Y W O\n4 2 4 14\ndirect\n0.770036 0.710642 0.854015 Sr\n0.143373 0.289358 0.059394 Sr\n0.643373 0.583979 0.854015 Sr\n0.270036 0.416021 0.059394 Sr\n0.517696 0.500000 0.017696 Y\n0.017696 0.000000 0.017696 Y\n0.450218 0.928833 0.523125 W\n0.594292 0.071167 0.521385 W\n0.094292 0.572907 0.523125 W\n0.950218 0.427093 0.521385 W\n0.979275 0.545500 0.024775 O\n0.479275 0.454500 0.433775 O\n0.211277 0.197645 0.515368 O\n0.317723 0.802355 0.013631 O\n0.817723 0.804092 0.515368 O\n0.711277 0.195908 0.013631 O\n0.726941 0.691386 0.525545 O\n0.834159 0.308614 0.035555 O\n0.334159 0.298604 0.525545 O\n0.226941 0.701396 0.035555 O\n0.920882 0.386885 0.595779 O\n0.208894 0.613115 0.533997 O\n0.708894 0.174897 0.595779 O\n0.420882 0.825103 0.533997 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Y",
"W",
"O"
],
"chemical_system": "O-Sr-W-Y",
"density": 5.665626430134609,
"density_atomic": 0.055044162590811054,
"volume": 436.0135365926433,
"volume_molar": 10.940562044276286,
"formula_full": "Sr4 Y2 W4 O14",
"formula_reduced": "Sr2YW2O7",
"formula_anonymous": "AB2C2D7",
"energy": -198.51239149,
"energy_per_atom": -8.271349645416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.14239149,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0188886,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.266000Z",
"spacegroup": 46
},
{
"id": "mp-1206916",
"created_at": "2022-09-04T14:39:05.955421Z",
"structure_string": "Tl2 Fe1 S2\n1.0\n6.233084 0.000000 0.000000\n0.000000 6.233084 0.000000\n-3.116542 -3.116542 4.043655\nTl Fe S\n2 1 2\ndirect\n0.250000 0.750000 0.500000 Tl\n0.750000 0.250000 0.500000 Tl\n0.000000 0.000000 0.000000 Fe\n0.262908 0.262908 0.525817 S\n0.737092 0.737092 0.474183 S\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tl",
"Fe",
"S"
],
"chemical_system": "Fe-S-Tl",
"density": 5.588722218281918,
"density_atomic": 0.03182657831222659,
"volume": 157.10139968389834,
"volume_molar": 18.921734849789107,
"formula_full": "Tl2 Fe1 S2",
"formula_reduced": "Tl2FeS2",
"formula_anonymous": "AB2C2",
"energy": -22.2534403,
"energy_per_atom": -4.45068806,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.2474403,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.6550986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.466000Z",
"spacegroup": 139
},
{
"id": "mp-1077071",
"created_at": "2022-09-04T14:39:05.973715Z",
"structure_string": "Gd1 Co5\n1.0\n2.470196 -4.278505 0.000000\n2.470196 4.278505 0.000000\n0.000000 0.000000 3.942933\nGd Co\n1 5\ndirect\n0.000000 0.000000 0.000000 Gd\n0.666667 0.333333 0.000000 Co\n0.333333 0.666667 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Gd",
"Co"
],
"chemical_system": "Co-Gd",
"density": 9.00396794272367,
"density_atomic": 0.07199103200768407,
"volume": 83.34371424706873,
"volume_molar": 8.365126310951089,
"formula_full": "Gd1 Co5",
"formula_reduced": "GdCo5",
"formula_anonymous": "AB5",
"energy": -50.0548349,
"energy_per_atom": -8.342472483333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.0548349,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0615035,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.775000Z",
"spacegroup": 191
},
{
"id": "mp-1178155",
"created_at": "2022-09-04T14:39:05.981924Z",
"structure_string": "La6 Al2 O12\n1.0\n4.710255 -5.909863 0.000000\n4.710255 5.909863 0.000000\n0.000000 0.000000 5.644697\nLa Al O\n6 2 12\ndirect\n0.085133 0.300927 0.467804 La\n0.300927 0.085133 0.967804 La\n0.604965 0.395035 0.428814 La\n0.395035 0.604965 0.928814 La\n0.699073 0.914867 0.467804 La\n0.914867 0.699073 0.967804 La\n0.805331 0.194669 0.009104 Al\n0.194669 0.805331 0.509104 Al\n0.326846 0.353233 0.200845 O\n0.353233 0.326846 0.700845 O\n0.114089 0.592499 0.661218 O\n0.592499 0.114089 0.161218 O\n0.947356 0.052644 0.121595 O\n0.787088 0.212912 0.694702 O\n0.212912 0.787088 0.194702 O\n0.052644 0.947356 0.621595 O\n0.885911 0.407501 0.161218 O\n0.407501 0.885911 0.661218 O\n0.646767 0.673154 0.200845 O\n0.673154 0.646767 0.700845 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"Al",
"O"
],
"chemical_system": "Al-La-O",
"density": 5.7034087911937466,
"density_atomic": 0.06364107879461253,
"volume": 314.26242890296635,
"volume_molar": 9.46266291216578,
"formula_full": "La6 Al2 O12",
"formula_reduced": "La3AlO6",
"formula_anonymous": "AB3C6",
"energy": -172.32647027,
"energy_per_atom": -8.6163235135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.08247027,
"band_gap": 4.2016,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018307,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.820000Z",
"spacegroup": 36
},
{
"id": "mp-1246675",
"created_at": "2022-09-04T14:39:05.948562Z",
"structure_string": "Ba6 Os6 N10\n1.0\n5.900813 -0.233090 -0.275478\n-0.954017 8.166749 0.054341\n-2.338148 -3.237558 8.912254\nBa Os N\n6 6 10\ndirect\n0.771553 0.422757 0.603485 Ba\n0.228447 0.577243 0.396515 Ba\n0.632677 0.837736 0.902446 Ba\n0.367323 0.162264 0.097554 Ba\n0.710277 0.737790 0.251225 Ba\n0.289723 0.262210 0.748775 Ba\n0.894569 0.343485 0.987047 Os\n0.105431 0.656515 0.012953 Os\n0.622123 0.963586 0.623508 Os\n0.377877 0.036414 0.376492 Os\n0.037266 0.838137 0.690066 Os\n0.962734 0.161863 0.309934 Os\n0.724372 0.153814 0.806737 N\n0.275628 0.846186 0.193263 N\n0.707986 0.734626 0.539349 N\n0.292014 0.265374 0.460651 N\n0.758314 0.517503 0.898133 N\n0.241686 0.482497 0.101867 N\n0.292150 0.894070 0.625304 N\n0.707850 0.105930 0.374696 N\n0.081288 0.792199 0.869160 N\n0.918712 0.207801 0.130840 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"Os",
"N"
],
"chemical_system": "Ba-N-Os",
"density": 8.275601514565874,
"density_atomic": 0.05207588732903506,
"volume": 422.4603963249962,
"volume_molar": 11.564163509975062,
"formula_full": "Ba6 Os6 N10",
"formula_reduced": "Ba3Os3N5",
"formula_anonymous": "A3B3C5",
"energy": -169.43279844000003,
"energy_per_atom": -7.70149083818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.82279844,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000451,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.309000Z",
"spacegroup": 2
},
{
"id": "mp-1202830",
"created_at": "2022-09-04T14:39:05.950724Z",
"structure_string": "Mg4 B8 H32\n1.0\n0.000000 6.207089 6.207089\n6.207089 0.000000 6.207089\n6.207089 6.207089 0.000000\nMg B H\n4 8 32\ndirect\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.924000 0.358667 0.358667 B\n0.358667 0.924000 0.358667 B\n0.358667 0.358667 0.924000 B\n0.358667 0.358667 0.358667 B\n0.326000 0.891333 0.891333 B\n0.891333 0.326000 0.891333 B\n0.891333 0.891333 0.326000 B\n0.891333 0.891333 0.891333 B\n0.750793 0.416402 0.416402 H\n0.416402 0.750793 0.416402 H\n0.416402 0.416402 0.750793 H\n0.416402 0.416402 0.416402 H\n0.499207 0.833598 0.833598 H\n0.833598 0.499207 0.833598 H\n0.833598 0.833598 0.499207 H\n0.833598 0.833598 0.833598 H\n0.494959 0.265597 0.265597 H\n0.265597 0.494959 0.973847 H\n0.265597 0.973847 0.494959 H\n0.973847 0.265597 0.265597 H\n0.265597 0.265597 0.494959 H\n0.494959 0.973847 0.265597 H\n0.973847 0.494959 0.265597 H\n0.265597 0.265597 0.973847 H\n0.265597 0.494959 0.265597 H\n0.973847 0.265597 0.494959 H\n0.494959 0.265597 0.973847 H\n0.265597 0.973847 0.265597 H\n0.755041 0.984403 0.984403 H\n0.984403 0.755041 0.276153 H\n0.984403 0.276153 0.755041 H\n0.276153 0.984403 0.984403 H\n0.984403 0.984403 0.755041 H\n0.755041 0.276153 0.984403 H\n0.276153 0.755041 0.984403 H\n0.984403 0.984403 0.276153 H\n0.984403 0.755041 0.984403 H\n0.276153 0.984403 0.755041 H\n0.755041 0.984403 0.276153 H\n0.984403 0.276153 0.984403 H\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Mg",
"B",
"H"
],
"chemical_system": "B-H-Mg",
"density": 0.7497779872967872,
"density_atomic": 0.09199384332272105,
"volume": 478.2928771183613,
"volume_molar": 6.546243251163988,
"formula_full": "Mg4 B8 H32",
"formula_reduced": "Mg(BH4)2",
"formula_anonymous": "AB2C8",
"energy": -178.37940918,
"energy_per_atom": -4.054077481363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.65140918,
"band_gap": 3.8202,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0080719,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.603000Z",
"spacegroup": 227
},
{
"id": "mp-30194",
"created_at": "2022-09-04T14:39:05.955745Z",
"structure_string": "Rb12 Co4 O8\n1.0\n6.288746 0.000000 0.000000\n0.000000 7.825803 0.000000\n0.000000 0.000000 12.438482\nRb Co O\n12 4 8\ndirect\n0.776613 0.750000 0.899483 Rb\n0.276613 0.250000 0.600517 Rb\n0.223387 0.250000 0.100517 Rb\n0.723387 0.750000 0.399483 Rb\n0.318301 0.500871 0.862364 Rb\n0.818301 0.499129 0.637636 Rb\n0.681699 0.000871 0.137636 Rb\n0.181699 0.999129 0.362364 Rb\n0.681699 0.499129 0.137636 Rb\n0.181699 0.500871 0.362364 Rb\n0.318301 0.999129 0.862364 Rb\n0.818301 0.000871 0.637636 Rb\n0.306248 0.750000 0.618910 Co\n0.193752 0.750000 0.118910 Co\n0.806248 0.250000 0.881090 Co\n0.693752 0.250000 0.381090 Co\n0.587450 0.250000 0.970725 O\n0.087450 0.750000 0.529275 O\n0.412550 0.750000 0.029275 O\n0.912550 0.250000 0.470725 O\n0.015930 0.250000 0.785725 O\n0.484070 0.250000 0.285725 O\n0.515930 0.750000 0.714275 O\n0.984070 0.750000 0.214275 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Rb",
"Co",
"O"
],
"chemical_system": "Co-O-Rb",
"density": 3.7687539407748183,
"density_atomic": 0.03920585184644468,
"volume": 612.1535145824514,
"volume_molar": 15.360310964767645,
"formula_full": "Rb12 Co4 O8",
"formula_reduced": "Rb3CoO2",
"formula_anonymous": "AB2C3",
"energy": -108.47837764,
"energy_per_atom": -4.519932401666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.43037764000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.774000Z",
"spacegroup": 62
},
{
"id": "mp-1072286",
"created_at": "2022-09-04T14:39:05.957248Z",
"structure_string": "Y2 Sn2 Au2\n1.0\n2.363522 -4.093741 0.000000\n2.363522 4.093741 0.000000\n0.000000 0.000000 7.442732\nY Sn Au\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n0.333333 0.666667 0.250000 Au\n0.666667 0.333333 0.750000 Au\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Y",
"Sn",
"Au"
],
"chemical_system": "Au-Sn-Y",
"density": 9.329185130988295,
"density_atomic": 0.04165900203463295,
"volume": 144.02649384188172,
"volume_molar": 14.455796984751416,
"formula_full": "Y2 Sn2 Au2",
"formula_reduced": "YSnAu",
"formula_anonymous": "ABC",
"energy": -31.94670022,
"energy_per_atom": -5.324450036666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.94670022,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0715606,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.229000Z",
"spacegroup": 194
},
{
"id": "mp-1042052",
"created_at": "2022-09-04T14:39:05.959564Z",
"structure_string": "Ca2 P4 W2 O14\n1.0\n6.000588 0.000000 0.000000\n2.349705 6.373598 0.000000\n0.471028 1.252596 7.797802\nCa P W O\n2 4 2 14\ndirect\n0.310766 0.676979 0.653355 Ca\n0.689234 0.323021 0.346645 Ca\n0.163385 0.660148 0.119009 P\n0.836615 0.339852 0.880991 P\n0.220596 0.220176 0.616915 P\n0.779404 0.779824 0.383085 P\n0.284186 0.126826 0.165782 W\n0.715814 0.873174 0.834218 W\n0.082320 0.716590 0.929755 O\n0.917680 0.283410 0.070245 O\n0.257418 0.815542 0.178959 O\n0.742582 0.184458 0.821041 O\n0.343412 0.431536 0.157349 O\n0.656588 0.568464 0.842651 O\n0.623976 0.646328 0.449405 O\n0.376024 0.353672 0.550595 O\n0.051508 0.206464 0.488928 O\n0.948492 0.793536 0.511072 O\n0.073023 0.345671 0.771014 O\n0.629810 0.006778 0.294710 O\n0.370190 0.993222 0.705290 O\n0.926977 0.654329 0.228986 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ca",
"P",
"W",
"O"
],
"chemical_system": "Ca-O-P-W",
"density": 4.4305754440893566,
"density_atomic": 0.0737686779513628,
"volume": 298.2295550220522,
"volume_molar": 8.163547086977104,
"formula_full": "Ca2 P4 W2 O14",
"formula_reduced": "CaP2WO7",
"formula_anonymous": "ABC2D7",
"energy": -177.11303504,
"energy_per_atom": -8.050592501818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.61903504,
"band_gap": 1.4447,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9995442,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.088000Z",
"spacegroup": 2
},
{
"id": "mp-23764",
"created_at": "2022-09-04T14:39:05.097011Z",
"structure_string": "Mg3 Si2 H4 O9\n1.0\n2.685694 -4.651758 0.000000\n2.685694 4.651758 0.000000\n0.000000 0.000000 7.377575\nMg Si H O\n3 2 4 9\ndirect\n0.331419 0.000000 0.458842 Mg\n0.000000 0.331419 0.458842 Mg\n0.668581 0.668581 0.458842 Mg\n0.333333 0.666667 0.077194 Si\n0.666667 0.333333 0.077194 Si\n0.000000 0.000000 0.176963 H\n0.349481 0.349481 0.722802 H\n0.000000 0.650519 0.722802 H\n0.650519 0.000000 0.722802 H\n0.000000 0.000000 0.308063 O\n0.333333 0.666667 0.295373 O\n0.666667 0.333333 0.295373 O\n0.511409 0.000000 0.994115 O\n0.000000 0.511409 0.994115 O\n0.488591 0.488591 0.994115 O\n0.664647 0.000000 0.591488 O\n0.000000 0.664647 0.591488 O\n0.335353 0.335353 0.591488 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Mg",
"Si",
"H",
"O"
],
"chemical_system": "H-Mg-O-Si",
"density": 2.4962479628454,
"density_atomic": 0.09764617463026136,
"volume": 184.33901858579978,
"volume_molar": 6.167308430466346,
"formula_full": "Mg3 Si2 H4 O9",
"formula_reduced": "Mg3Si2H4O9",
"formula_anonymous": "A2B3C4D9",
"energy": -120.39778216,
"energy_per_atom": -6.688765675555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.21478216,
"band_gap": 4.4559,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008433,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.701000Z",
"spacegroup": 157
}
]
}