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=12130",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=12128",
"results": [
{
"id": "mp-3312",
"created_at": "2022-09-04T14:46:16.245733Z",
"structure_string": "Cs2 Sb4 Se8\n1.0\n-6.989880 0.000000 0.000000\n1.794362 6.881864 0.000000\n-0.418762 -1.691042 -9.965443\nCs Sb Se\n2 4 8\ndirect\n0.311493 0.670420 0.929716 Cs\n0.688507 0.329580 0.070284 Cs\n0.352916 0.688366 0.456896 Sb\n0.647084 0.311634 0.543104 Sb\n0.093926 0.101381 0.330122 Sb\n0.906074 0.898619 0.669878 Sb\n0.289744 0.343078 0.597868 Se\n0.710256 0.656922 0.402132 Se\n0.419058 0.979828 0.287117 Se\n0.580942 0.020172 0.712883 Se\n0.910418 0.918112 0.087084 Se\n0.089582 0.081888 0.912916 Se\n0.805515 0.567195 0.764063 Se\n0.194485 0.432805 0.235937 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cs",
"Sb",
"Se"
],
"chemical_system": "Cs-Sb-Se",
"density": 4.7960017868232745,
"density_atomic": 0.029204893070021536,
"volume": 479.3717260471954,
"volume_molar": 20.620314361574064,
"formula_full": "Cs2 Sb4 Se8",
"formula_reduced": "Cs(SbSe2)2",
"formula_anonymous": "AB2C4",
"energy": -57.168940930000005,
"energy_per_atom": -4.083495780714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.39294093,
"band_gap": 1.1220000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019691,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.828000Z",
"spacegroup": 2
},
{
"id": "mp-699647",
"created_at": "2022-09-04T14:46:16.169862Z",
"structure_string": "Mn8 Sn4 C36 Cl4 O36\n1.0\n12.454281 0.000000 0.000000\n0.000000 8.819151 0.000000\n0.000000 6.827262 14.028954\nMn Sn C Cl O\n8 4 36 4 36\ndirect\n0.189642 0.313260 0.429525 Mn\n0.689642 0.686740 0.070475 Mn\n0.014263 0.950436 0.109125 Mn\n0.810358 0.686740 0.570475 Mn\n0.985737 0.049564 0.890875 Mn\n0.310358 0.313260 0.929525 Mn\n0.514263 0.049564 0.390875 Mn\n0.485737 0.950436 0.609125 Mn\n0.168140 0.062502 0.977634 Sn\n0.831860 0.937498 0.022366 Sn\n0.331860 0.062502 0.477634 Sn\n0.668140 0.937498 0.522366 Sn\n0.716688 0.543482 0.665334 C\n0.587903 0.523348 0.097411 C\n0.917913 0.874339 0.205471 C\n0.216688 0.456518 0.834666 C\n0.412097 0.476652 0.902589 C\n0.283312 0.456518 0.334666 C\n0.105991 0.150426 0.525599 C\n0.243666 0.365943 0.020626 C\n0.871042 0.064069 0.816307 C\n0.544411 0.268368 0.372258 C\n0.135538 0.240318 0.341534 C\n0.605991 0.849574 0.974401 C\n0.864462 0.759682 0.658466 C\n0.044411 0.731632 0.127742 C\n0.017715 0.827709 0.913745 C\n0.417913 0.125661 0.294529 C\n0.082087 0.125661 0.794529 C\n0.982285 0.172291 0.086255 C\n0.517715 0.172291 0.586255 C\n0.756334 0.634057 0.979374 C\n0.783312 0.543482 0.165334 C\n0.482285 0.827709 0.413745 C\n0.635538 0.759682 0.158466 C\n0.582087 0.874339 0.705471 C\n0.364462 0.240318 0.841534 C\n0.894009 0.849574 0.474401 C\n0.128958 0.935931 0.183693 C\n0.394009 0.150426 0.025599 C\n0.628958 0.064069 0.316307 C\n0.087903 0.476652 0.402589 C\n0.256334 0.365943 0.520626 C\n0.743666 0.634057 0.479374 C\n0.455589 0.731632 0.627742 C\n0.955589 0.268368 0.872258 C\n0.371042 0.935931 0.683693 C\n0.912097 0.523348 0.597411 C\n0.220437 0.824634 0.494673 Cl\n0.779563 0.175366 0.505327 Cl\n0.720437 0.175366 0.005327 Cl\n0.279563 0.824634 0.994673 Cl\n0.447117 0.051828 0.083968 O\n0.101010 0.200763 0.285826 O\n0.947117 0.948172 0.416032 O\n0.359997 0.176490 0.228931 O\n0.936355 0.408222 0.853227 O\n0.976839 0.420350 0.613280 O\n0.699703 0.085449 0.263048 O\n0.161817 0.547186 0.774403 O\n0.476839 0.579650 0.886720 O\n0.052883 0.051828 0.583968 O\n0.795625 0.601723 0.922559 O\n0.461316 0.693684 0.422471 O\n0.800297 0.085449 0.763048 O\n0.961316 0.306316 0.077529 O\n0.523161 0.420350 0.113280 O\n0.140003 0.176490 0.728931 O\n0.538684 0.306316 0.577529 O\n0.552883 0.948172 0.916032 O\n0.398990 0.200763 0.785826 O\n0.898990 0.799237 0.714174 O\n0.338183 0.547186 0.274404 O\n0.704375 0.601723 0.422559 O\n0.204375 0.398277 0.077441 O\n0.640003 0.823510 0.771069 O\n0.038684 0.693684 0.922471 O\n0.023161 0.579650 0.386720 O\n0.563645 0.408222 0.353227 O\n0.300297 0.914551 0.736952 O\n0.838183 0.452814 0.225597 O\n0.063645 0.591778 0.146773 O\n0.436355 0.591778 0.646773 O\n0.295625 0.398277 0.577441 O\n0.199703 0.914551 0.236952 O\n0.601010 0.799237 0.214174 O\n0.859997 0.823510 0.271069 O\n0.661817 0.452814 0.725597 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Mn",
"Sn",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-Mn-O-Sn",
"density": 2.2248331835651025,
"density_atomic": 0.05710997132306119,
"volume": 1540.8867831888635,
"volume_molar": 10.544814890439703,
"formula_full": "Mn8 Sn4 C36 Cl4 O36",
"formula_reduced": "Mn2SnC9ClO9",
"formula_anonymous": "ABC2D9E9",
"energy": -676.84918903,
"energy_per_atom": -7.691468057159091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -636.31718903,
"band_gap": 2.7555,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008495,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.352000Z",
"spacegroup": 14
},
{
"id": "mp-2142",
"created_at": "2022-09-04T14:46:16.232004Z",
"structure_string": "Te8 Os4\n1.0\n6.471212 0.000000 0.000000\n0.000000 6.471212 0.000000\n0.000000 0.000000 6.471212\nTe Os\n8 4\ndirect\n0.372147 0.127853 0.872147 Te\n0.127853 0.872147 0.372147 Te\n0.872147 0.372147 0.127853 Te\n0.627853 0.627853 0.627853 Te\n0.372147 0.372147 0.372147 Te\n0.127853 0.627853 0.872147 Te\n0.872147 0.127853 0.627853 Te\n0.627853 0.872147 0.127853 Te\n0.000000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.500000 0.000000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Te",
"Os"
],
"chemical_system": "Os-Te",
"density": 10.917712890939725,
"density_atomic": 0.04428170789746537,
"volume": 270.9922577463835,
"volume_molar": 13.59961267515768,
"formula_full": "Te8 Os4",
"formula_reduced": "Te2Os",
"formula_anonymous": "AB2",
"energy": -74.30178459000001,
"energy_per_atom": -6.191815382500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.92578459,
"band_gap": 0.1984000000000012,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.04e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.246000Z",
"spacegroup": 205
},
{
"id": "mp-437",
"created_at": "2022-09-04T14:46:16.317314Z",
"structure_string": "Mg1 Au1\n1.0\n3.305237 0.000000 0.000000\n0.000000 3.305237 0.000000\n0.000000 0.000000 3.305237\nMg Au\n1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Au\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mg",
"Au"
],
"chemical_system": "Au-Mg",
"density": 10.175760941309065,
"density_atomic": 0.05538882833144307,
"volume": 36.108364452703945,
"volume_molar": 10.872482667378176,
"formula_full": "Mg1 Au1",
"formula_reduced": "MgAu",
"formula_anonymous": "AB",
"energy": -6.08833195,
"energy_per_atom": -3.044165975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.08833195,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008927,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.704000Z",
"spacegroup": 221
},
{
"id": "mp-4022",
"created_at": "2022-09-04T14:46:16.317748Z",
"structure_string": "Zr4 Co2 Si4\n1.0\n1.947968 4.974371 0.000000\n-1.947968 4.974371 0.000000\n0.000000 4.533051 8.324745\nZr Co Si\n4 2 4\ndirect\n0.812611 0.812611 0.102269 Zr\n0.187389 0.187389 0.897731 Zr\n0.996778 0.996778 0.675770 Zr\n0.003222 0.003222 0.324230 Zr\n0.277184 0.277184 0.372679 Co\n0.722816 0.722816 0.627321 Co\n0.643681 0.643681 0.431018 Si\n0.356319 0.356319 0.568982 Si\n0.512660 0.512660 0.123562 Si\n0.487340 0.487340 0.876438 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zr",
"Co",
"Si"
],
"chemical_system": "Co-Si-Zr",
"density": 6.12521483145503,
"density_atomic": 0.061983925060625396,
"volume": 161.33215168641183,
"volume_molar": 9.715649265692432,
"formula_full": "Zr4 Co2 Si4",
"formula_reduced": "Zr2CoSi2",
"formula_anonymous": "AB2C2",
"energy": -78.77681636,
"energy_per_atom": -7.877681636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.06081636,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.62e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.262000Z",
"spacegroup": 12
},
{
"id": "mp-1182666",
"created_at": "2022-09-04T14:46:16.325299Z",
"structure_string": "Ba4 B8 H40 O36\n1.0\n8.866061 0.000000 0.000000\n0.000000 6.863620 0.000000\n0.000000 0.150577 18.727131\nBa B H O\n4 8 40 36\ndirect\n0.496856 0.900240 0.801480 Ba\n0.996856 0.099760 0.698520 Ba\n0.503144 0.099760 0.198520 Ba\n0.003144 0.900240 0.301480 Ba\n0.710163 0.161647 0.034399 B\n0.210163 0.838353 0.465601 B\n0.289837 0.838353 0.965601 B\n0.789837 0.161647 0.534399 B\n0.656203 0.636384 0.281415 B\n0.156203 0.363616 0.218585 B\n0.343797 0.363616 0.718585 B\n0.843797 0.636384 0.781415 B\n0.218736 0.783333 0.600425 H\n0.718736 0.216667 0.899575 H\n0.781264 0.216667 0.399575 H\n0.281264 0.783333 0.100425 H\n0.226399 0.465984 0.384134 H\n0.726399 0.534016 0.115866 H\n0.773601 0.534016 0.615866 H\n0.273601 0.465984 0.884134 H\n0.616425 0.282687 0.484406 H\n0.116425 0.717313 0.015594 H\n0.383575 0.717313 0.515594 H\n0.883575 0.282687 0.984406 H\n0.310064 0.477170 0.379646 H\n0.810064 0.522830 0.120354 H\n0.689936 0.522830 0.620354 H\n0.189936 0.477170 0.879646 H\n0.798812 0.301098 0.323565 H\n0.298812 0.698902 0.176435 H\n0.201188 0.698902 0.676435 H\n0.701188 0.301098 0.823565 H\n0.441756 0.560555 0.278221 H\n0.941756 0.439445 0.221779 H\n0.558244 0.439445 0.721779 H\n0.058244 0.560555 0.778221 H\n0.770560 0.588085 0.370369 H\n0.270560 0.411915 0.129631 H\n0.229440 0.411915 0.629631 H\n0.729440 0.588085 0.870369 H\n0.323249 0.126527 0.526677 H\n0.823249 0.873473 0.973323 H\n0.676751 0.873473 0.473323 H\n0.176751 0.126527 0.026677 H\n0.691232 0.986584 0.648768 H\n0.191232 0.013416 0.851232 H\n0.308768 0.013416 0.351232 H\n0.808768 0.986584 0.148768 H\n0.634815 0.947132 0.396972 H\n0.134815 0.052868 0.103028 H\n0.365185 0.052868 0.603028 H\n0.865185 0.947132 0.896972 H\n0.309949 0.973236 0.299745 O\n0.809949 0.026764 0.200255 O\n0.690051 0.026764 0.700255 O\n0.190051 0.973236 0.799745 O\n0.643694 0.776502 0.232204 O\n0.143694 0.223498 0.267796 O\n0.356306 0.223498 0.767796 O\n0.856306 0.776502 0.732204 O\n0.644282 0.828027 0.425605 O\n0.144282 0.171973 0.074395 O\n0.355718 0.171973 0.574395 O\n0.855718 0.828027 0.925605 O\n0.536488 0.509065 0.296726 O\n0.036488 0.490935 0.203274 O\n0.463512 0.490935 0.703274 O\n0.963512 0.509065 0.796726 O\n0.704000 0.175771 0.849130 O\n0.204000 0.824229 0.650870 O\n0.296000 0.824229 0.150870 O\n0.796000 0.175771 0.349130 O\n0.718662 0.996950 0.557465 O\n0.218662 0.003050 0.942535 O\n0.281338 0.003050 0.442535 O\n0.781338 0.996950 0.057465 O\n0.773561 0.291743 0.983755 O\n0.273561 0.708257 0.516245 O\n0.226439 0.708257 0.016245 O\n0.726439 0.291743 0.483755 O\n0.792164 0.591911 0.318700 O\n0.292164 0.408089 0.181300 O\n0.207836 0.408089 0.681300 O\n0.707836 0.591911 0.818700 O\n0.429119 0.817412 0.937945 O\n0.929119 0.182588 0.562055 O\n0.570881 0.182588 0.062055 O\n0.070881 0.817412 0.437945 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Ba",
"B",
"H",
"O"
],
"chemical_system": "B-Ba-H-O",
"density": 1.8244423452458483,
"density_atomic": 0.0772195875504937,
"volume": 1139.607226501398,
"volume_molar": 7.798721737618886,
"formula_full": "Ba4 B8 H40 O36",
"formula_reduced": "BaB2H10O9",
"formula_anonymous": "AB2C9D10",
"energy": -509.1219725,
"energy_per_atom": -5.785476960227273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -484.3899725,
"band_gap": 1.0013,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9993345,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.653000Z",
"spacegroup": 14
},
{
"id": "mp-1221295",
"created_at": "2022-09-04T14:46:16.330855Z",
"structure_string": "Na6 B2 P8 Pb2 O32\n1.0\n-7.012026 0.000000 0.000000\n-0.008233 -7.018847 0.000000\n3.427572 3.465399 13.927510\nNa B P Pb O\n6 2 8 2 32\ndirect\n0.028133 0.695257 0.862572 Na\n0.167057 0.028513 0.360251 Na\n0.678905 0.834644 0.135145 Na\n0.965017 0.294147 0.134511 Na\n0.295892 0.672899 0.635208 Na\n0.835913 0.959207 0.633443 Na\n0.624682 0.376807 0.748706 B\n0.372241 0.627520 0.248610 B\n0.801623 0.484951 0.622237 P\n0.324144 0.139804 0.622418 P\n0.135762 0.798962 0.120850 P\n0.484246 0.324154 0.122722 P\n0.197935 0.520050 0.380007 P\n0.677003 0.863048 0.377484 P\n0.862850 0.200728 0.877907 P\n0.519075 0.681369 0.879339 P\n0.319924 0.162203 0.864455 Pb\n0.702577 0.321180 0.365540 Pb\n0.348626 0.191476 0.032852 O\n0.174261 0.822417 0.026122 O\n0.840675 0.345428 0.532021 O\n0.204018 0.171467 0.527153 O\n0.651270 0.807317 0.970979 O\n0.811089 0.169836 0.969037 O\n0.163183 0.651738 0.472111 O\n0.798872 0.810157 0.467999 O\n0.768257 0.346950 0.689119 O\n0.419496 0.346310 0.689887 O\n0.342399 0.770085 0.188842 O\n0.345993 0.421854 0.190246 O\n0.230236 0.653179 0.310462 O\n0.578676 0.659150 0.307124 O\n0.657749 0.227943 0.807414 O\n0.652394 0.578679 0.810206 O\n0.483216 0.998598 0.600009 O\n0.622958 0.607970 0.599991 O\n0.604719 0.477850 0.098065 O\n0.997527 0.616589 0.101335 O\n0.517696 0.004680 0.398836 O\n0.379689 0.400341 0.404467 O\n0.400463 0.524783 0.904865 O\n0.004373 0.380205 0.898247 O\n0.196553 0.056806 0.678249 O\n0.975619 0.631657 0.677058 O\n0.629095 0.201925 0.179068 O\n0.049152 0.979594 0.173562 O\n0.806574 0.957221 0.326412 O\n0.018524 0.375221 0.325593 O\n0.375995 0.806485 0.823794 O\n0.957673 0.020643 0.827468 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"B",
"P",
"Pb",
"O"
],
"chemical_system": "B-Na-O-P-Pb",
"density": 3.2309834796339976,
"density_atomic": 0.07294360650520114,
"volume": 685.4610348397679,
"volume_molar": 8.255885674600693,
"formula_full": "Na6 B2 P8 Pb2 O32",
"formula_reduced": "Na3BP4PbO16",
"formula_anonymous": "ABC3D4E16",
"energy": -345.47233054,
"energy_per_atom": -6.9094466108,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.48833054,
"band_gap": 0.0222999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0188533,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.065000Z",
"spacegroup": 1
},
{
"id": "mp-27882",
"created_at": "2022-09-04T14:46:17.822168Z",
"structure_string": "Cs2 Ge1 Cl6\n1.0\n0.000000 5.287151 5.287151\n5.287151 0.000000 5.287151\n5.287151 5.287151 0.000000\nCs Ge Cl\n2 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Ge\n0.778828 0.221172 0.778828 Cl\n0.221172 0.221172 0.778828 Cl\n0.778828 0.778828 0.221172 Cl\n0.221172 0.778828 0.221172 Cl\n0.221172 0.778828 0.778828 Cl\n0.778828 0.221172 0.221172 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Cs",
"Ge",
"Cl"
],
"chemical_system": "Cl-Cs-Ge",
"density": 3.0962688761591215,
"density_atomic": 0.030447200835956995,
"volume": 295.59367537561417,
"volume_molar": 19.778963565307713,
"formula_full": "Cs2 Ge1 Cl6",
"formula_reduced": "Cs2GeCl6",
"formula_anonymous": "AB2C6",
"energy": -33.79132323,
"energy_per_atom": -3.7545914700000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.10732323,
"band_gap": 2.215,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005009,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.579000Z",
"spacegroup": 225
},
{
"id": "mp-1196610",
"created_at": "2022-09-04T14:46:16.193071Z",
"structure_string": "Co4 Br12 N20\n1.0\n6.490806 0.000000 0.000000\n0.000000 10.480220 0.000000\n0.000000 0.000000 16.574228\nCo Br N\n4 12 20\ndirect\n0.231174 0.750000 0.348340 Co\n0.268826 0.750000 0.848340 Co\n0.768826 0.250000 0.651660 Co\n0.731174 0.250000 0.151660 Co\n0.082893 0.750000 0.657809 Br\n0.417107 0.750000 0.157809 Br\n0.917107 0.250000 0.342191 Br\n0.582893 0.250000 0.842191 Br\n0.683449 0.900350 0.812300 Br\n0.816551 0.599650 0.312300 Br\n0.316551 0.400350 0.187700 Br\n0.183449 0.099650 0.687700 Br\n0.316551 0.099650 0.187700 Br\n0.183449 0.400350 0.687700 Br\n0.683449 0.599650 0.812300 Br\n0.816551 0.900350 0.312300 Br\n0.264594 0.750000 0.468443 N\n0.235406 0.750000 0.968443 N\n0.735406 0.250000 0.531557 N\n0.764594 0.250000 0.031557 N\n0.353456 0.750000 0.264374 N\n0.146544 0.750000 0.764374 N\n0.646544 0.250000 0.735626 N\n0.853456 0.250000 0.235626 N\n0.955329 0.750000 0.345304 N\n0.544671 0.750000 0.845304 N\n0.044671 0.250000 0.654696 N\n0.455329 0.250000 0.154696 N\n0.259436 0.635827 0.460644 N\n0.240564 0.864173 0.960644 N\n0.740564 0.135827 0.539356 N\n0.759436 0.364173 0.039356 N\n0.740564 0.364173 0.539356 N\n0.759436 0.135827 0.039356 N\n0.259436 0.864173 0.460644 N\n0.240564 0.635827 0.960644 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Co",
"Br",
"N"
],
"chemical_system": "Br-Co-N",
"density": 2.1719748552379783,
"density_atomic": 0.031930091536614254,
"volume": 1127.4631004022892,
"volume_molar": 18.86039303424611,
"formula_full": "Co4 Br12 N20",
"formula_reduced": "CoBr3N5",
"formula_anonymous": "AB3C5",
"energy": -189.37371753,
"energy_per_atom": -5.2603810425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.15371753,
"band_gap": 0.4770000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9398464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.901000Z",
"spacegroup": 62
},
{
"id": "mp-753049",
"created_at": "2022-09-04T14:46:16.232907Z",
"structure_string": "Na1 Ni5 O6\n1.0\n1.473835 0.875008 4.921170\n4.516207 -2.599370 0.043060\n0.008444 5.211241 0.004540\nNa Ni O\n1 5 6\ndirect\n0.500001 0.166667 0.833318 Na\n0.500014 0.834233 0.165755 Ni\n0.000009 0.666848 0.333152 Ni\n0.999966 0.002359 0.997736 Ni\n0.000020 0.330676 0.669221 Ni\n0.499981 0.498709 0.501310 Ni\n0.766220 0.430857 0.098244 O\n0.233777 0.901782 0.569193 O\n0.240411 0.257630 0.280196 O\n0.757669 0.081218 0.390757 O\n0.242315 0.609261 0.918796 O\n0.759617 0.719760 0.742323 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 5.9266304525129945,
"density_atomic": 0.10384016074020881,
"volume": 115.5622248122482,
"volume_molar": 5.7994332029843605,
"formula_full": "Na1 Ni5 O6",
"formula_reduced": "NaNi5O6",
"formula_anonymous": "AB5C6",
"energy": -74.61692043,
"energy_per_atom": -6.218076702499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.78992043,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9974987,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.480000Z",
"spacegroup": 12
},
{
"id": "mp-1102371",
"created_at": "2022-09-04T14:46:16.240180Z",
"structure_string": "Ba4 N8\n1.0\n0.222542 0.000000 -7.459085\n6.467477 0.000000 2.022915\n-3.345010 -6.219675 2.718085\nBa N\n4 8\ndirect\n0.165472 0.718419 0.329004 Ba\n0.336468 0.389414 0.670996 Ba\n0.544910 0.349308 0.227127 Ba\n0.817783 0.122181 0.772873 Ba\n0.741502 0.474476 0.993743 N\n0.247759 0.480732 0.006257 N\n0.534923 0.673343 0.545581 N\n0.489342 0.127763 0.454419 N\n0.140485 0.258268 0.223248 N\n0.417237 0.035020 0.776752 N\n0.950136 0.437015 0.530254 N\n0.919882 0.906761 0.469746 N\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ba",
"N"
],
"chemical_system": "Ba-N",
"density": 3.626318459824969,
"density_atomic": 0.03962407290631785,
"volume": 302.84620231674023,
"volume_molar": 15.198187158190398,
"formula_full": "Ba4 N8",
"formula_reduced": "BaN2",
"formula_anonymous": "AB2",
"energy": -58.72122639,
"energy_per_atom": -4.8934355325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.83322638999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0041717,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.460000Z",
"spacegroup": 9
},
{
"id": "mp-1174075",
"created_at": "2022-09-04T14:46:16.247063Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n1.455228 10.434112 0.000000\n-1.455228 10.434112 0.000000\n0.000000 0.833879 5.848669\nLi Mn Co O\n6 2 2 10\ndirect\n0.906938 0.906938 0.790371 Li\n0.700298 0.700298 0.400727 Li\n0.500000 0.500000 0.000000 Li\n0.299702 0.299702 0.599273 Li\n0.093062 0.093062 0.209629 Li\n0.500000 0.500000 0.500000 Li\n0.095316 0.095316 0.697285 Mn\n0.904684 0.904684 0.302715 Mn\n0.700207 0.700207 0.898499 Co\n0.299793 0.299793 0.101501 Co\n0.804688 0.804688 0.331424 O\n0.601670 0.601670 0.920734 O\n0.399067 0.399067 0.521790 O\n0.201360 0.201360 0.134157 O\n0.007794 0.007794 0.746928 O\n0.992206 0.992206 0.253072 O\n0.798640 0.798640 0.865843 O\n0.600933 0.600933 0.478210 O\n0.398330 0.398330 0.079266 O\n0.195312 0.195312 0.668576 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.014392584703345,
"density_atomic": 0.11260467459845223,
"volume": 177.6125198293935,
"volume_molar": 5.348037975754494,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy": -132.32595329,
"energy_per_atom": -6.6162976645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.84395329,
"band_gap": 0.9613,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000719,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.861000Z",
"spacegroup": 12
}
]
}