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=113",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=111",
"results": [
{
"id": "mp-1215174",
"created_at": "2022-09-04T14:39:05.996350Z",
"structure_string": "Zr1 Ti1 C2\n1.0\n3.223510 0.000000 0.000000\n0.000000 3.223510 0.000000\n0.000000 0.000000 4.535506\nZr Ti C\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 C\n0.500000 0.500000 0.500000 C\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Ti",
"C"
],
"chemical_system": "C-Ti-Zr",
"density": 5.747146739012068,
"density_atomic": 0.08487429929954113,
"volume": 47.12851868011388,
"volume_molar": 7.095364332548379,
"formula_full": "Zr1 Ti1 C2",
"formula_reduced": "ZrTiC2",
"formula_anonymous": "ABC2",
"energy": -37.72559379,
"energy_per_atom": -9.4313984475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.72559379,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.928000Z",
"spacegroup": 123
},
{
"id": "mp-1203751",
"created_at": "2022-09-04T14:39:07.829244Z",
"structure_string": "Dy4 Mo6 H4 Se4 O34\n1.0\n7.305384 0.000000 0.000000\n0.000000 6.863923 0.000000\n0.000000 2.429252 14.160619\nDy Mo H Se O\n4 6 4 4 34\ndirect\n0.250000 0.387193 0.541025 Dy\n0.750000 0.612807 0.458975 Dy\n0.250000 0.744316 0.122046 Dy\n0.750000 0.255684 0.877954 Dy\n0.004399 0.210223 0.137715 Mo\n0.504399 0.789777 0.862285 Mo\n0.995601 0.789777 0.862285 Mo\n0.495601 0.210223 0.137715 Mo\n0.750000 0.129836 0.332193 Mo\n0.250000 0.870164 0.667807 Mo\n0.356696 0.246901 0.360292 H\n0.856696 0.753099 0.639708 H\n0.643304 0.753099 0.639708 H\n0.143304 0.246901 0.360292 H\n0.250000 0.789425 0.382555 Se\n0.750000 0.210575 0.617445 Se\n0.750000 0.747264 0.189314 Se\n0.250000 0.252736 0.810686 Se\n0.073312 0.648819 0.444367 O\n0.573312 0.351181 0.555633 O\n0.926688 0.351181 0.555633 O\n0.426688 0.648819 0.444367 O\n0.250000 0.713168 0.275527 O\n0.750000 0.286832 0.724473 O\n0.750000 0.800590 0.301401 O\n0.250000 0.199410 0.698599 O\n0.939902 0.884715 0.141922 O\n0.439902 0.115285 0.858078 O\n0.060098 0.115285 0.858078 O\n0.560098 0.884715 0.141922 O\n0.250000 0.093525 0.129272 O\n0.750000 0.906475 0.870728 O\n0.933478 0.238410 0.018587 O\n0.433478 0.761590 0.981413 O\n0.066522 0.761590 0.981413 O\n0.566522 0.238410 0.018587 O\n0.074105 0.453145 0.145367 O\n0.574105 0.546855 0.854633 O\n0.925895 0.546855 0.854633 O\n0.425895 0.453145 0.145367 O\n0.996867 0.123116 0.286216 O\n0.496867 0.876884 0.713784 O\n0.003133 0.876884 0.713784 O\n0.503133 0.123116 0.286216 O\n0.750000 0.230651 0.177690 O\n0.250000 0.769349 0.822310 O\n0.750000 0.370270 0.363319 O\n0.250000 0.629730 0.636681 O\n0.750000 0.972267 0.443087 O\n0.250000 0.027733 0.556913 O\n0.250000 0.298225 0.391171 O\n0.750000 0.701775 0.608829 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Dy",
"Mo",
"H",
"Se",
"O"
],
"chemical_system": "Dy-H-Mo-O-Se",
"density": 4.886433436356867,
"density_atomic": 0.07323280240175785,
"volume": 710.064319466106,
"volume_molar": 8.223283231689418,
"formula_full": "Dy4 Mo6 H4 Se4 O34",
"formula_reduced": "Dy2Mo3H2Se2O17",
"formula_anonymous": "A2B2C2D3E17",
"energy": -391.5935793,
"energy_per_atom": -7.53064575576923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.0235793,
"band_gap": 1.6412,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004732,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.179000Z",
"spacegroup": 11
},
{
"id": "mp-12787",
"created_at": "2022-09-04T14:39:07.833039Z",
"structure_string": "Si6 O12\n1.0\n2.517228 7.049813 0.000000\n-2.517228 7.049813 0.000000\n0.000000 5.620053 6.948767\nSi O\n6 12\ndirect\n0.066816 0.599249 0.658567 Si\n0.400751 0.933184 0.841433 Si\n0.933184 0.400751 0.341433 Si\n0.599249 0.066816 0.158567 Si\n0.979341 0.020659 0.250000 Si\n0.020659 0.979341 0.750000 Si\n0.861596 0.280742 0.298184 O\n0.719258 0.138404 0.201816 O\n0.138404 0.719258 0.701816 O\n0.280742 0.861596 0.798184 O\n0.068967 0.734399 0.433628 O\n0.265601 0.931033 0.066372 O\n0.678987 0.754067 0.299835 O\n0.245933 0.321013 0.200165 O\n0.321013 0.245933 0.700165 O\n0.754067 0.678987 0.799835 O\n0.734399 0.068967 0.933628 O\n0.931033 0.265601 0.566372 O\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.427300008191157,
"density_atomic": 0.07298516744537828,
"volume": 246.62545322611072,
"volume_molar": 8.251184412924639,
"formula_full": "Si6 O12",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -150.55007267,
"energy_per_atom": -8.363892926111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.30607267,
"band_gap": 5.6273,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.181000Z",
"spacegroup": 15
},
{
"id": "mp-556313",
"created_at": "2022-09-04T14:39:07.834075Z",
"structure_string": "V8 Cd4 O24\n1.0\n4.969669 0.000000 0.000000\n0.000000 5.855154 0.000000\n0.000000 0.000000 14.382157\nV Cd O\n8 4 24\ndirect\n0.221215 0.182711 0.332508 V\n0.221215 0.682711 0.167492 V\n0.721215 0.317289 0.167492 V\n0.278785 0.182711 0.667492 V\n0.278785 0.682711 0.832508 V\n0.778785 0.317289 0.832508 V\n0.721215 0.817289 0.332508 V\n0.778785 0.817289 0.667492 V\n0.250000 0.218024 0.000000 Cd\n0.750000 0.281976 0.500000 Cd\n0.750000 0.781976 0.000000 Cd\n0.250000 0.718024 0.500000 Cd\n0.894044 0.650896 0.246156 O\n0.386770 0.880318 0.909858 O\n0.386770 0.380318 0.590142 O\n0.481574 0.421987 0.893712 O\n0.018426 0.921987 0.393712 O\n0.518426 0.078013 0.393712 O\n0.113230 0.880318 0.090142 O\n0.981574 0.078013 0.606288 O\n0.105956 0.349104 0.753844 O\n0.113230 0.380318 0.409858 O\n0.886770 0.619682 0.590142 O\n0.481574 0.921987 0.606288 O\n0.894044 0.150896 0.253844 O\n0.018426 0.421987 0.106288 O\n0.518426 0.578013 0.106288 O\n0.981574 0.578013 0.893712 O\n0.613230 0.119682 0.090142 O\n0.394044 0.849104 0.253844 O\n0.105956 0.849104 0.746156 O\n0.886770 0.119682 0.909858 O\n0.613230 0.619682 0.409858 O\n0.394044 0.349104 0.246156 O\n0.605956 0.650896 0.753844 O\n0.605956 0.150896 0.746156 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"V",
"Cd",
"O"
],
"chemical_system": "Cd-O-V",
"density": 4.924788869237227,
"density_atomic": 0.08602262465957443,
"volume": 418.49455468798175,
"volume_molar": 7.000647543401511,
"formula_full": "V8 Cd4 O24",
"formula_reduced": "V2CdO6",
"formula_anonymous": "AB2C6",
"energy": -272.1621361,
"energy_per_atom": -7.560059336111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.0741361,
"band_gap": 2.2767,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.37e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.991000Z",
"spacegroup": 60
},
{
"id": "mp-1233443",
"created_at": "2022-09-04T14:39:06.034097Z",
"structure_string": "Ba10 Mg1 As6 Cl2 O24\n1.0\n11.008296 0.321424 -0.173603\n-5.228287 9.541956 0.152953\n-0.122527 0.056763 7.794533\nBa Mg As Cl O\n10 1 6 2 24\ndirect\n0.662622 0.308288 0.521032 Ba\n0.331620 0.660332 0.501856 Ba\n0.035910 0.290441 0.243738 Ba\n0.320508 0.653975 0.001516 Ba\n0.761343 0.765202 0.239052 Ba\n0.263278 0.015168 0.236415 Ba\n0.782806 0.011729 0.735595 Ba\n0.991073 0.739516 0.739257 Ba\n0.686827 0.390617 0.005940 Ba\n0.267057 0.275538 0.751853 Ba\n0.575310 0.079427 0.920901 Mg\n0.969146 0.592086 0.250742 As\n0.617205 0.642710 0.732187 As\n0.337173 0.949197 0.752812 As\n0.418649 0.382081 0.258304 As\n0.041729 0.428212 0.736832 As\n0.615158 0.007591 0.250488 As\n0.024096 0.026095 0.995756 Cl\n0.012957 0.018969 0.481954 Cl\n0.691389 0.748206 0.904985 O\n0.326150 0.474222 0.259671 O\n0.381420 0.266967 0.430317 O\n0.442131 0.552530 0.756416 O\n0.121184 0.381310 0.568136 O\n0.687442 0.529180 0.719305 O\n0.720869 0.220324 0.800379 O\n0.148409 0.613673 0.738627 O\n0.592340 0.489026 0.262415 O\n0.715230 0.017831 0.079856 O\n0.117809 0.384218 0.922695 O\n0.873437 0.413023 0.267867 O\n0.465519 0.897277 0.794328 O\n0.908973 0.638610 0.064087 O\n0.928229 0.669196 0.412449 O\n0.427119 0.125645 0.779450 O\n0.378684 0.282338 0.076555 O\n0.708845 0.083301 0.430286 O\n0.139421 0.634337 0.245349 O\n0.227116 0.881569 0.921089 O\n0.491451 0.840425 0.268969 O\n0.260670 0.898063 0.555968 O\n0.651694 0.751071 0.555414 O\n0.536253 0.107985 0.170824 O\n",
"nsites": 43,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"As",
"Cl",
"O"
],
"chemical_system": "As-Ba-Cl-Mg-O",
"density": 4.5966892145013905,
"density_atomic": 0.051708256861523125,
"volume": 831.5886593345391,
"volume_molar": 11.646381304493682,
"formula_full": "Ba10 Mg1 As6 Cl2 O24",
"formula_reduced": "Ba10MgAs6(ClO12)2",
"formula_anonymous": "AB2C6D10E24",
"energy": -285.92167464,
"energy_per_atom": -6.649341270697675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.20567464,
"band_gap": 2.393,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.608000Z",
"spacegroup": 1
},
{
"id": "mp-4431",
"created_at": "2022-09-04T14:48:30.997809Z",
"structure_string": "Ag6 As2 S6\n1.0\n4.456593 -5.382380 0.000000\n4.456593 5.382380 0.000000\n-2.043893 0.000000 6.682346\nAg As S\n6 2 6\ndirect\n0.918307 0.257643 0.472095 Ag\n0.472095 0.918307 0.257643 Ag\n0.257643 0.472095 0.918307 Ag\n0.972095 0.757643 0.418307 Ag\n0.757643 0.418307 0.972095 Ag\n0.418307 0.972095 0.757643 Ag\n0.993997 0.993997 0.993997 As\n0.493997 0.493997 0.493997 As\n0.773764 0.097598 0.767697 S\n0.767697 0.773764 0.097598 S\n0.267697 0.597598 0.273764 S\n0.097598 0.767697 0.773764 S\n0.273764 0.267697 0.597598 S\n0.597598 0.273764 0.267697 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ag",
"As",
"S"
],
"chemical_system": "Ag-As-S",
"density": 5.12511164070851,
"density_atomic": 0.04367086068923068,
"volume": 320.57989650413344,
"volume_molar": 13.78983758267231,
"formula_full": "Ag6 As2 S6",
"formula_reduced": "Ag3AsS3",
"formula_anonymous": "AB3C3",
"energy": -55.52075238,
"energy_per_atom": -3.965768027142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.50275238,
"band_gap": 1.1770999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:58.193000Z",
"spacegroup": 161
},
{
"id": "mp-31014",
"created_at": "2022-09-04T14:39:07.846631Z",
"structure_string": "Zr4 P8 S28\n1.0\n0.000000 7.589246 15.130925\n4.570966 0.000000 15.130925\n4.570966 7.589246 0.000000\nZr P S\n4 8 28\ndirect\n0.888187 0.888187 0.111813 Zr\n0.361813 0.361813 0.138187 Zr\n0.111813 0.111813 0.888187 Zr\n0.138187 0.138187 0.361813 Zr\n0.749474 0.135037 0.870063 P\n0.135037 0.749474 0.245426 P\n0.500526 0.114963 0.379937 P\n0.114963 0.500526 0.004574 P\n0.379937 0.004574 0.500526 P\n0.004574 0.379937 0.114963 P\n0.870063 0.245426 0.749474 P\n0.245426 0.870063 0.135037 P\n0.729673 0.270327 0.729673 S\n0.108719 0.245556 0.644582 S\n0.004444 0.141281 0.248856 S\n0.141281 0.004444 0.605418 S\n0.955525 0.437732 0.358100 S\n0.437732 0.955525 0.248643 S\n0.294475 0.812268 0.891900 S\n0.812268 0.294475 0.001357 S\n0.842387 0.446998 0.091755 S\n0.245556 0.108719 0.001144 S\n0.407613 0.803002 0.158245 S\n0.803002 0.407613 0.631140 S\n0.091755 0.618860 0.842387 S\n0.618860 0.091755 0.446998 S\n0.158245 0.631140 0.407613 S\n0.631140 0.158245 0.803002 S\n0.358100 0.248643 0.955525 S\n0.248643 0.358100 0.437732 S\n0.891900 0.001357 0.294475 S\n0.001357 0.891900 0.812268 S\n0.001144 0.644582 0.245556 S\n0.644582 0.001144 0.108719 S\n0.248856 0.605418 0.004444 S\n0.605418 0.248856 0.141281 S\n0.520327 0.979673 0.520327 S\n0.979673 0.520327 0.979673 S\n0.446998 0.842387 0.618860 S\n0.270327 0.729673 0.270327 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Zr",
"P",
"S"
],
"chemical_system": "P-S-Zr",
"density": 2.3892934042439835,
"density_atomic": 0.03810288813894138,
"volume": 1049.789188004354,
"volume_molar": 15.804945646220807,
"formula_full": "Zr4 P8 S28",
"formula_reduced": "ZrP2S7",
"formula_anonymous": "AB2C7",
"energy": -232.09479092000004,
"energy_per_atom": -5.802369773000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.01079092000003,
"band_gap": 1.673,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002023,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.193000Z",
"spacegroup": 70
},
{
"id": "mp-1073876",
"created_at": "2022-09-04T14:39:07.853402Z",
"structure_string": "Mg12 Si10\n1.0\n1.984391 15.406664 0.000000\n-1.984391 15.406664 0.000000\n0.000000 0.162456 7.024034\nMg Si\n12 10\ndirect\n0.721089 0.721089 0.950473 Mg\n0.993922 0.993922 0.517323 Mg\n0.565648 0.565648 0.698561 Mg\n0.419354 0.419354 0.329369 Mg\n0.836428 0.836428 0.385966 Mg\n0.158370 0.158370 0.708311 Mg\n0.528466 0.528466 0.207758 Mg\n0.456994 0.456994 0.832913 Mg\n0.276958 0.276958 0.718113 Mg\n0.173616 0.173616 0.223054 Mg\n0.724706 0.724706 0.485222 Mg\n0.272654 0.272654 0.215074 Mg\n0.966046 0.966046 0.143373 Si\n0.019296 0.019296 0.893634 Si\n0.632217 0.632217 0.989577 Si\n0.349726 0.349726 0.016129 Si\n0.908180 0.908180 0.644450 Si\n0.084211 0.084211 0.400703 Si\n0.633763 0.633763 0.432322 Si\n0.361257 0.361257 0.650622 Si\n0.894707 0.894707 0.006827 Si\n0.087930 0.087930 0.046547 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.2135202862829306,
"density_atomic": 0.05122361446630991,
"volume": 429.4894108745399,
"volume_molar": 11.756571305527064,
"formula_full": "Mg12 Si10",
"formula_reduced": "Mg6Si5",
"formula_anonymous": "A5B6",
"energy": -70.13245308,
"energy_per_atom": -3.1878387763636367,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.84245308,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001164,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.925000Z",
"spacegroup": 8
},
{
"id": "mp-849229",
"created_at": "2022-09-04T14:48:29.850135Z",
"structure_string": "H40 N8 O40\n1.0\n7.650433 0.000000 0.000000\n0.000000 6.320250 0.000000\n0.000000 0.856768 16.834629\nH N O\n40 8 40\ndirect\n0.343386 0.193991 0.973194 H\n0.140411 0.185747 0.938363 H\n0.149749 0.701931 0.958747 H\n0.310312 0.216791 0.872843 H\n0.352201 0.680998 0.928755 H\n0.198828 0.737933 0.856373 H\n0.426924 0.443479 0.793794 H\n0.268077 0.318185 0.754942 H\n0.062716 0.821784 0.760497 H\n0.768077 0.681815 0.745058 H\n0.267462 0.806684 0.743867 H\n0.926924 0.556521 0.706206 H\n0.767462 0.193316 0.756133 H\n0.562716 0.178216 0.739503 H\n0.810312 0.783209 0.627157 H\n0.698828 0.262067 0.643627 H\n0.640411 0.814253 0.561637 H\n0.843386 0.806009 0.526806 H\n0.852201 0.319002 0.571245 H\n0.649749 0.298069 0.541253 H\n0.350251 0.701931 0.458747 H\n0.147799 0.680998 0.428755 H\n0.156614 0.193991 0.473194 H\n0.359589 0.185747 0.438363 H\n0.301172 0.737933 0.356373 H\n0.189688 0.216791 0.372843 H\n0.437284 0.821784 0.260497 H\n0.232538 0.806684 0.243867 H\n0.073076 0.443479 0.293794 H\n0.732538 0.193316 0.256133 H\n0.231923 0.318185 0.254942 H\n0.937284 0.178216 0.239503 H\n0.731923 0.681815 0.245058 H\n0.573076 0.556521 0.206206 H\n0.801172 0.262067 0.143627 H\n0.647799 0.319002 0.071245 H\n0.689688 0.783209 0.127157 H\n0.850251 0.298069 0.041253 H\n0.859589 0.814253 0.061637 H\n0.656614 0.806009 0.026806 H\n0.850836 0.236648 0.898279 N\n0.655901 0.716333 0.887332 N\n0.350836 0.763352 0.601721 N\n0.155901 0.283667 0.612668 N\n0.844099 0.716333 0.387332 N\n0.649164 0.236648 0.398279 N\n0.344099 0.283667 0.112668 N\n0.149164 0.763352 0.101721 N\n0.954275 0.234289 0.960015 O\n0.270146 0.146373 0.927186 O\n0.690250 0.239228 0.908813 O\n0.551554 0.726842 0.947789 O\n0.225242 0.652063 0.914047 O\n0.814886 0.744812 0.896476 O\n0.920890 0.236135 0.830687 O\n0.369685 0.304438 0.791810 O\n0.590310 0.678131 0.820345 O\n0.178595 0.841455 0.784724 O\n0.869685 0.695562 0.708190 O\n0.678595 0.158545 0.715276 O\n0.420890 0.763865 0.669313 O\n0.090310 0.321869 0.679655 O\n0.190250 0.760772 0.591187 O\n0.770146 0.853627 0.572814 O\n0.314886 0.255188 0.603524 O\n0.454275 0.765711 0.539985 O\n0.725242 0.347937 0.585953 O\n0.051554 0.273158 0.552211 O\n0.948446 0.726842 0.447789 O\n0.274758 0.652063 0.414047 O\n0.545725 0.234289 0.460015 O\n0.685114 0.744812 0.396476 O\n0.229854 0.146373 0.427186 O\n0.809750 0.239228 0.408813 O\n0.909690 0.678131 0.320345 O\n0.579110 0.236135 0.330687 O\n0.321405 0.841455 0.284724 O\n0.130315 0.304438 0.291810 O\n0.821405 0.158545 0.215276 O\n0.409690 0.321869 0.179655 O\n0.630315 0.695562 0.208190 O\n0.079110 0.763865 0.169313 O\n0.185114 0.255188 0.103524 O\n0.774758 0.347937 0.085953 O\n0.448446 0.273158 0.052211 O\n0.309750 0.760772 0.091187 O\n0.729854 0.853627 0.072814 O\n0.045725 0.765711 0.039985 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"H",
"N",
"O"
],
"chemical_system": "H-N-O",
"density": 1.6163700760349726,
"density_atomic": 0.10810825288356632,
"volume": 813.9989099146472,
"volume_molar": 5.57047274317337,
"formula_full": "H40 N8 O40",
"formula_reduced": "H5NO5",
"formula_anonymous": "AB5C5",
"energy": -497.7996696,
"energy_per_atom": -5.656814427272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -470.3196696,
"band_gap": 3.6226,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007267,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:52.129000Z",
"spacegroup": 14
},
{
"id": "mp-554625",
"created_at": "2022-09-04T14:39:08.962655Z",
"structure_string": "Sb4 S8 N4 Cl32\n1.0\n11.715743 0.000000 0.000000\n0.000000 7.795097 0.000000\n0.000000 2.424208 16.454809\nSb S N Cl\n4 8 4 32\ndirect\n0.800311 0.753925 0.846953 Sb\n0.699689 0.753925 0.346953 Sb\n0.199689 0.246075 0.153047 Sb\n0.300311 0.246075 0.653047 Sb\n0.721023 0.200479 0.982161 S\n0.278977 0.799521 0.017839 S\n0.215732 0.716948 0.852863 S\n0.221023 0.799521 0.517839 S\n0.778977 0.200479 0.482161 S\n0.784268 0.283052 0.147137 S\n0.284268 0.716948 0.352863 S\n0.715732 0.283052 0.647137 S\n0.218738 0.765213 0.939417 N\n0.781262 0.234787 0.060583 N\n0.718738 0.234787 0.560583 N\n0.281262 0.765213 0.439417 N\n0.845528 0.975755 0.322100 Cl\n0.336594 0.458541 0.186529 Cl\n0.450115 0.770769 0.008778 Cl\n0.654472 0.975755 0.822100 Cl\n0.433999 0.034762 0.618015 Cl\n0.049885 0.770769 0.508778 Cl\n0.373890 0.673894 0.813360 Cl\n0.058607 0.471610 0.125056 Cl\n0.154472 0.024245 0.677900 Cl\n0.642175 0.812037 0.207019 Cl\n0.933999 0.965238 0.881985 Cl\n0.066001 0.034762 0.118015 Cl\n0.950115 0.229231 0.491222 Cl\n0.626110 0.326106 0.186640 Cl\n0.558607 0.528390 0.374944 Cl\n0.761531 0.698129 0.487967 Cl\n0.261531 0.301871 0.012033 Cl\n0.238469 0.301871 0.512033 Cl\n0.566001 0.965238 0.381985 Cl\n0.549885 0.229231 0.991222 Cl\n0.345528 0.024245 0.177900 Cl\n0.663406 0.541459 0.813471 Cl\n0.441393 0.471610 0.625056 Cl\n0.126110 0.673894 0.313360 Cl\n0.163406 0.458541 0.686529 Cl\n0.873890 0.326106 0.686640 Cl\n0.941393 0.528390 0.874944 Cl\n0.142175 0.187963 0.292981 Cl\n0.836594 0.541459 0.313471 Cl\n0.857825 0.812037 0.707019 Cl\n0.357825 0.187963 0.792981 Cl\n0.738469 0.698129 0.987967 Cl\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Sb",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-S-Sb",
"density": 2.1371743564367454,
"density_atomic": 0.031941626840560615,
"volume": 1502.741242316684,
"volume_molar": 18.85358184810071,
"formula_full": "Sb4 S8 N4 Cl32",
"formula_reduced": "SbS2NCl8",
"formula_anonymous": "ABC2D8",
"energy": -180.78371891,
"energy_per_atom": -3.7663274772916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.69171891,
"band_gap": 1.7664,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.105000Z",
"spacegroup": 14
},
{
"id": "mp-505538",
"created_at": "2022-09-04T14:39:06.071940Z",
"structure_string": "Ti12 Al8 Ni4 C4\n1.0\n0.000000 5.728665 5.728665\n5.728665 0.000000 5.728665\n5.728665 5.728665 0.000000\nTi Al Ni C\n12 8 4 4\ndirect\n0.938962 0.938962 0.561038 Ti\n0.688962 0.311038 0.311038 Ti\n0.311038 0.688962 0.688962 Ti\n0.688962 0.688962 0.311038 Ti\n0.688962 0.311038 0.688962 Ti\n0.311038 0.688962 0.311038 Ti\n0.561038 0.938962 0.561038 Ti\n0.561038 0.938962 0.938962 Ti\n0.938962 0.561038 0.561038 Ti\n0.938962 0.561038 0.938962 Ti\n0.311038 0.311038 0.688962 Ti\n0.561038 0.561038 0.938962 Ti\n0.917098 0.248707 0.917098 Al\n0.332902 0.332902 0.001293 Al\n0.001293 0.332902 0.332902 Al\n0.332902 0.332902 0.332902 Al\n0.248707 0.917098 0.917098 Al\n0.917098 0.917098 0.917098 Al\n0.917098 0.917098 0.248707 Al\n0.332902 0.001293 0.332902 Al\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.125000 0.125000 Ni\n0.625000 0.125000 0.625000 C\n0.625000 0.625000 0.125000 C\n0.125000 0.625000 0.625000 C\n0.625000 0.625000 0.625000 C\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ti",
"Al",
"Ni",
"C"
],
"chemical_system": "Al-C-Ni-Ti",
"density": 4.739013788872092,
"density_atomic": 0.07446766845598785,
"volume": 376.002103739137,
"volume_molar": 8.086919981332878,
"formula_full": "Ti12 Al8 Ni4 C4",
"formula_reduced": "Ti3Al2NiC",
"formula_anonymous": "ABC2D3",
"energy": -203.75860114,
"energy_per_atom": -7.277092897857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.75860114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5766104,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.746000Z",
"spacegroup": 227
},
{
"id": "mp-19833",
"created_at": "2022-09-04T14:39:13.091794Z",
"structure_string": "In2 Ag2 S4\n1.0\n-2.964706 2.964706 5.760658\n2.964706 -2.964706 5.760658\n2.964706 2.964706 -5.760658\nIn Ag S\n2 2 4\ndirect\n0.500000 0.500000 0.000000 In\n0.250000 0.750000 0.500000 In\n0.750000 0.250000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.875000 0.864430 0.489430 S\n0.135570 0.625000 0.010570 S\n0.375000 0.385570 0.510570 S\n0.614430 0.125000 0.989430 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"In",
"Ag",
"S"
],
"chemical_system": "Ag-In-S",
"density": 4.703134751482733,
"density_atomic": 0.03949977650699569,
"volume": 202.53279151043154,
"volume_molar": 15.246012237394398,
"formula_full": "In2 Ag2 S4",
"formula_reduced": "InAgS2",
"formula_anonymous": "ABC2",
"energy": -33.13634681,
"energy_per_atom": -4.14204335125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.12434681,
"band_gap": 0.3772999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008348,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.285000Z",
"spacegroup": 122
}
]
}