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_gap_direct&page=10407",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=10405",
"results": [
{
"id": "mp-1196356",
"created_at": "2022-09-04T14:45:11.790978Z",
"structure_string": "Ni2 H48 C12 S12 N28 O12\n1.0\n0.000000 -9.624355 0.000000\n-11.544188 -4.812178 0.000000\n-0.851549 -4.812178 -12.883761\nNi H C S N O\n2 48 12 12 28 12\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.854078 0.030091 0.911553 H\n0.795723 0.469909 0.588447 H\n0.145922 0.969909 0.088447 H\n0.204277 0.530091 0.411553 H\n0.955202 0.128890 0.867758 H\n0.951850 0.371110 0.632242 H\n0.044798 0.871110 0.132242 H\n0.048150 0.628890 0.367758 H\n0.581246 0.098604 0.993833 H\n0.673683 0.401396 0.506167 H\n0.418754 0.901396 0.006167 H\n0.326317 0.598604 0.493833 H\n0.478187 0.249165 0.996281 H\n0.723633 0.250835 0.503719 H\n0.521813 0.750835 0.003719 H\n0.276367 0.749165 0.496281 H\n0.407627 0.397603 0.714341 H\n0.519571 0.102397 0.785659 H\n0.592373 0.602397 0.285659 H\n0.480429 0.897603 0.214341 H\n0.510777 0.406704 0.794802 H\n0.712282 0.093296 0.705198 H\n0.489223 0.593296 0.205198 H\n0.287718 0.906704 0.294802 H\n0.153086 0.404627 0.782591 H\n0.340304 0.095373 0.717409 H\n0.846914 0.595373 0.217409 H\n0.659696 0.904627 0.282591 H\n0.046155 0.440319 0.911755 H\n0.398229 0.059681 0.588245 H\n0.953845 0.559681 0.088245 H\n0.601771 0.940319 0.411755 H\n0.153338 0.780017 0.827793 H\n0.761149 0.719983 0.672207 H\n0.846662 0.219983 0.172207 H\n0.238851 0.280017 0.327793 H\n0.226217 0.705190 0.931167 H\n0.862574 0.794810 0.568833 H\n0.773783 0.294810 0.068833 H\n0.137426 0.205190 0.431167 H\n0.316788 0.785059 0.663844 H\n0.765691 0.714941 0.836156 H\n0.683212 0.214941 0.336156 H\n0.234309 0.285059 0.163844 H\n0.518671 0.702442 0.632421 H\n0.853535 0.797558 0.867579 H\n0.481329 0.297558 0.367579 H\n0.146465 0.202442 0.132421 H\n0.716043 0.203107 0.927732 C\n0.846883 0.296893 0.572268 C\n0.283957 0.796893 0.072268 C\n0.153117 0.703107 0.427732 C\n0.279309 0.424924 0.867229 C\n0.571462 0.075076 0.632771 C\n0.720691 0.575076 0.132771 C\n0.428538 0.924924 0.367229 C\n0.392757 0.695762 0.787676 C\n0.876195 0.804238 0.712324 C\n0.607243 0.304238 0.212324 C\n0.123805 0.195762 0.287676 C\n0.723679 0.341030 0.900513 S\n0.965222 0.158970 0.599487 S\n0.276321 0.658970 0.099487 S\n0.034778 0.841030 0.400513 S\n0.272636 0.448805 0.988055 S\n0.709496 0.051195 0.511945 S\n0.727364 0.551195 0.011945 S\n0.290504 0.948805 0.488055 S\n0.556292 0.609495 0.824784 S\n0.990572 0.890505 0.675216 S\n0.443708 0.390505 0.175216 S\n0.009428 0.109495 0.324784 S\n0.850840 0.113960 0.896152 N\n0.860952 0.386040 0.603848 N\n0.149160 0.886040 0.103848 N\n0.139048 0.613960 0.396152 N\n0.582287 0.181432 0.976953 N\n0.740672 0.318568 0.523047 N\n0.417713 0.818568 0.023047 N\n0.259328 0.681432 0.476953 N\n0.410863 0.404682 0.786412 N\n0.601957 0.095318 0.713588 N\n0.589137 0.595318 0.213588 N\n0.398043 0.904682 0.286412 N\n0.149158 0.424419 0.852694 N\n0.426272 0.075581 0.647306 N\n0.850842 0.575581 0.147306 N\n0.573728 0.924419 0.352694 N\n0.246418 0.728506 0.853729 N\n0.828653 0.771494 0.646271 N\n0.753582 0.271494 0.146271 N\n0.171347 0.228506 0.353729 N\n0.411932 0.733176 0.687620 N\n0.832729 0.766824 0.812380 N\n0.588068 0.266824 0.312380 N\n0.167271 0.233176 0.187620 N\n0.214166 0.121987 0.933580 N\n0.269733 0.378013 0.566420 N\n0.785834 0.878013 0.066420 N\n0.730267 0.621987 0.433580 N\n0.107202 0.144043 0.020599 O\n0.271844 0.355957 0.479401 O\n0.892798 0.855957 0.979401 O\n0.728156 0.644043 0.520599 O\n0.176579 0.134292 0.851668 O\n0.162538 0.365708 0.648332 O\n0.823421 0.865708 0.148332 O\n0.837462 0.634292 0.351668 O\n0.359006 0.086286 0.929419 O\n0.374711 0.413714 0.570581 O\n0.640994 0.913714 0.070581 O\n0.625289 0.586286 0.429419 O\n",
"nsites": 114,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.4835196493091605,
"density_atomic": 0.07963925100738733,
"volume": 1431.4549491358898,
"volume_molar": 7.561774732714886,
"formula_full": "Ni2 H48 C12 S12 N28 O12",
"formula_reduced": "NiH24C6S6(N7O3)2",
"formula_anonymous": "AB6C6D6E14F24",
"energy": -673.63230147,
"energy_per_atom": -5.909055276052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -654.27030147,
"band_gap": 2.6647,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1384314,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.681000Z",
"spacegroup": 15
},
{
"id": "mp-1183674",
"created_at": "2022-09-04T14:45:11.811280Z",
"structure_string": "Cd1 In3\n1.0\n0.000000 3.781097 3.781097\n3.781097 0.000000 3.781097\n3.781097 3.781097 0.000000\nCd In\n1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cd",
"In"
],
"chemical_system": "Cd-In",
"density": 7.017033237306035,
"density_atomic": 0.03699785440973481,
"volume": 108.1143775447564,
"volume_molar": 16.276999993857658,
"formula_full": "Cd1 In3",
"formula_reduced": "CdIn3",
"formula_anonymous": "AB3",
"energy": -8.97072911,
"energy_per_atom": -2.2426822775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.97072911,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.343000Z",
"spacegroup": 225
},
{
"id": "mp-659217",
"created_at": "2022-09-04T14:45:11.875223Z",
"structure_string": "Zn12 B28 Br4 O52\n1.0\n9.452113 0.000000 0.000000\n0.000000 9.925512 0.000000\n0.000000 0.000000 17.851105\nZn B Br O\n12 28 4 52\ndirect\n0.687985 0.421111 0.283695 Zn\n0.970783 0.021837 0.541136 Zn\n0.470783 0.978163 0.541136 Zn\n0.029217 0.978163 0.041136 Zn\n0.567773 0.511090 0.583701 Zn\n0.312015 0.578889 0.783695 Zn\n0.187985 0.578889 0.283695 Zn\n0.812015 0.421111 0.783695 Zn\n0.067773 0.488910 0.583701 Zn\n0.932227 0.511090 0.083701 Zn\n0.432227 0.488910 0.083701 Zn\n0.529217 0.021837 0.041136 Zn\n0.771760 0.026923 0.725694 B\n0.472163 0.314805 0.800741 B\n0.524408 0.057142 0.771280 B\n0.164805 0.214237 0.549393 B\n0.301470 0.894285 0.591690 B\n0.926020 0.511731 0.905536 B\n0.466335 0.599158 0.220784 B\n0.664805 0.785763 0.549393 B\n0.426020 0.488269 0.905536 B\n0.728240 0.026923 0.225694 B\n0.975592 0.057142 0.271280 B\n0.033665 0.599158 0.720784 B\n0.527837 0.685195 0.300741 B\n0.198530 0.894285 0.091690 B\n0.475592 0.942858 0.271280 B\n0.335195 0.214237 0.049393 B\n0.835195 0.785763 0.049393 B\n0.228240 0.973077 0.225694 B\n0.024408 0.942858 0.771280 B\n0.027837 0.314805 0.300741 B\n0.966335 0.400842 0.220784 B\n0.573980 0.511731 0.405536 B\n0.533665 0.400842 0.720784 B\n0.801470 0.105715 0.591690 B\n0.271760 0.973077 0.725694 B\n0.972163 0.685195 0.800741 B\n0.073980 0.488269 0.405536 B\n0.698530 0.105715 0.091690 B\n0.256321 0.741413 0.029685 Br\n0.743679 0.258587 0.529685 Br\n0.756321 0.258587 0.029685 Br\n0.243679 0.741413 0.529685 Br\n0.937968 0.851978 0.402366 O\n0.233498 0.916603 0.656146 O\n0.056544 0.164250 0.971612 O\n0.586993 0.637705 0.364975 O\n0.661296 0.000817 0.772369 O\n0.503799 0.178341 0.802579 O\n0.179200 0.313049 0.592051 O\n0.413254 0.985830 0.740237 O\n0.323039 0.574980 0.214422 O\n0.437177 0.480265 0.979377 O\n0.086993 0.362295 0.364975 O\n0.320800 0.313049 0.092051 O\n0.852594 0.895872 0.011805 O\n0.077526 0.605958 0.364278 O\n0.733498 0.083397 0.656146 O\n0.577526 0.394042 0.364278 O\n0.679200 0.686951 0.592051 O\n0.943456 0.835750 0.471612 O\n0.086746 0.985830 0.240237 O\n0.562823 0.519735 0.479377 O\n0.922474 0.394042 0.864278 O\n0.913254 0.014170 0.740237 O\n0.062032 0.148022 0.902366 O\n0.913007 0.637705 0.864975 O\n0.586746 0.014170 0.240237 O\n0.676961 0.425020 0.714422 O\n0.443456 0.164250 0.471612 O\n0.422474 0.605958 0.864278 O\n0.003799 0.821659 0.802579 O\n0.766502 0.083397 0.156146 O\n0.996201 0.178341 0.302579 O\n0.176961 0.574980 0.714422 O\n0.545763 0.563514 0.161048 O\n0.413007 0.362295 0.864975 O\n0.562032 0.851978 0.902366 O\n0.556544 0.835750 0.971612 O\n0.838704 0.000817 0.272369 O\n0.454237 0.436486 0.661048 O\n0.062823 0.480265 0.479377 O\n0.437968 0.148022 0.402366 O\n0.045763 0.436486 0.161048 O\n0.954237 0.563514 0.661048 O\n0.266502 0.916603 0.156146 O\n0.338704 0.999183 0.272369 O\n0.161296 0.999183 0.772369 O\n0.147406 0.104128 0.511805 O\n0.823039 0.425020 0.214422 O\n0.647406 0.895872 0.511805 O\n0.820800 0.686951 0.092051 O\n0.352594 0.104128 0.011805 O\n0.937177 0.519735 0.979377 O\n0.496201 0.821659 0.302579 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Zn",
"B",
"Br",
"O"
],
"chemical_system": "B-Br-O-Zn",
"density": 2.220215906706768,
"density_atomic": 0.05732239200657546,
"volume": 1674.7382068247923,
"volume_molar": 10.505738768384262,
"formula_full": "Zn12 B28 Br4 O52",
"formula_reduced": "Zn3B7BrO13",
"formula_anonymous": "AB3C7D13",
"energy": -617.46762971,
"energy_per_atom": -6.431954476145833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -606.95962971,
"band_gap": 0.1143,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0175395,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.622000Z",
"spacegroup": 29
},
{
"id": "mp-1184249",
"created_at": "2022-09-04T14:45:11.912883Z",
"structure_string": "Er1 Tm1 Hg2\n1.0\n0.000000 3.691660 3.691660\n3.691660 0.000000 3.691660\n3.691660 3.691660 0.000000\nEr Tm Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Er",
"Tm",
"Hg"
],
"chemical_system": "Er-Hg-Tm",
"density": 12.168621115154895,
"density_atomic": 0.039752542263310785,
"volume": 100.6224953741326,
"volume_molar": 15.149070769136886,
"formula_full": "Er1 Tm1 Hg2",
"formula_reduced": "ErTmHg2",
"formula_anonymous": "ABC2",
"energy": -11.56072085,
"energy_per_atom": -2.8901802125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.56072085,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006243,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.693000Z",
"spacegroup": 225
},
{
"id": "mp-13679",
"created_at": "2022-09-04T14:45:11.979582Z",
"structure_string": "Pd2 F6\n1.0\n4.983794 -2.591981 0.000000\n4.983794 2.591981 0.000000\n3.635751 0.000000 4.282274\nPd F\n2 6\ndirect\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.107983 0.750000 0.392017 F\n0.392017 0.107983 0.750000 F\n0.250000 0.607983 0.892017 F\n0.607983 0.892017 0.250000 F\n0.892017 0.250000 0.607983 F\n0.750000 0.392017 0.107983 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pd",
"F"
],
"chemical_system": "F-Pd",
"density": 4.905409006533572,
"density_atomic": 0.07230921431422424,
"volume": 110.63596909289453,
"volume_molar": 8.328317237455256,
"formula_full": "Pd2 F6",
"formula_reduced": "PdF3",
"formula_anonymous": "AB3",
"energy": -34.44634873,
"energy_per_atom": -4.30579359125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.67434873,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9517668,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.674000Z",
"spacegroup": 167
},
{
"id": "mp-1022554",
"created_at": "2022-09-04T14:45:12.054010Z",
"structure_string": "Rb1 Mg6 Zr1\n1.0\n3.421908 -5.828101 0.000000\n3.421908 5.828101 0.000000\n0.000000 0.000000 5.250080\nRb Mg Zr\n1 6 1\ndirect\n0.585783 0.414217 0.500000 Rb\n0.938769 0.598504 0.000000 Mg\n0.401496 0.061231 0.000000 Mg\n0.400944 0.599056 0.000000 Mg\n0.605305 0.923522 0.500000 Mg\n0.076478 0.394695 0.500000 Mg\n0.075284 0.924716 0.500000 Mg\n0.915940 0.084060 0.000000 Zr\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"Zr"
],
"chemical_system": "Mg-Rb-Zr",
"density": 2.5575071530125104,
"density_atomic": 0.038203105837734216,
"volume": 209.40705800150388,
"volume_molar": 15.763484742781761,
"formula_full": "Rb1 Mg6 Zr1",
"formula_reduced": "RbMg6Zr",
"formula_anonymous": "ABC6",
"energy": -17.15383057,
"energy_per_atom": -2.14422882125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.15383057,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5582851,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.702000Z",
"spacegroup": 38
},
{
"id": "mp-850531",
"created_at": "2022-09-04T14:45:11.474382Z",
"structure_string": "Mn3 Nb2 Co3 O16\n1.0\n2.886919 4.981866 0.000000\n-2.886919 4.981866 0.000000\n0.000000 0.163114 9.324520\nMn Nb Co O\n3 2 3 16\ndirect\n0.170306 0.170306 0.214756 Mn\n0.336036 0.836017 0.715648 Mn\n0.836017 0.336036 0.715648 Mn\n0.341821 0.341821 0.496837 Nb\n0.675322 0.675322 0.998955 Nb\n0.168104 0.666223 0.215106 Co\n0.666223 0.168104 0.215106 Co\n0.832840 0.832840 0.713240 Co\n0.162913 0.675354 0.599484 O\n0.482250 0.482250 0.329139 O\n0.340005 0.340005 0.112455 O\n0.996357 0.996357 0.309215 O\n0.000095 0.000095 0.813940 O\n0.675354 0.162913 0.599484 O\n0.035115 0.487254 0.330858 O\n0.487254 0.035115 0.330858 O\n0.838606 0.838606 0.102418 O\n0.167168 0.167168 0.597441 O\n0.517031 0.965995 0.831918 O\n0.965995 0.517031 0.831918 O\n0.668762 0.668762 0.608941 O\n0.330351 0.838529 0.099995 O\n0.517981 0.517981 0.832984 O\n0.838529 0.330351 0.099995 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Mn",
"Nb",
"Co",
"O"
],
"chemical_system": "Co-Mn-Nb-O",
"density": 4.8501916678127275,
"density_atomic": 0.08948044197354925,
"volume": 268.21503638856063,
"volume_molar": 6.7301195961684765,
"formula_full": "Mn3 Nb2 Co3 O16",
"formula_reduced": "Mn3Nb2Co3O16",
"formula_anonymous": "A2B3C3D16",
"energy": -193.52242767,
"energy_per_atom": -8.063434486250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.61242767,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9998687,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.373000Z",
"spacegroup": 8
},
{
"id": "mp-1220785",
"created_at": "2022-09-04T14:45:11.486502Z",
"structure_string": "Na2 La2 Ti4 O12\n1.0\n5.494455 0.000000 0.000000\n0.000000 5.518691 0.000000\n0.000000 0.000000 7.782325\nNa La Ti O\n2 2 4 12\ndirect\n0.995506 0.277043 0.500000 Na\n0.495506 0.722957 0.000000 Na\n0.505654 0.776854 0.500000 La\n0.005654 0.223146 0.000000 La\n0.503449 0.253068 0.748985 Ti\n0.003449 0.746932 0.248985 Ti\n0.503449 0.253068 0.251015 Ti\n0.003449 0.746932 0.751015 Ti\n0.716894 0.532914 0.716501 O\n0.776218 0.028605 0.280856 O\n0.276218 0.971395 0.219144 O\n0.216894 0.467086 0.783499 O\n0.276218 0.971395 0.780856 O\n0.216894 0.467086 0.216501 O\n0.716894 0.532914 0.283499 O\n0.776218 0.028605 0.719144 O\n0.064536 0.739448 0.500000 O\n0.441183 0.239622 0.500000 O\n0.941183 0.760378 0.000000 O\n0.564536 0.260552 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Na",
"La",
"Ti",
"O"
],
"chemical_system": "La-Na-O-Ti",
"density": 4.9768296580208204,
"density_atomic": 0.08475394717001936,
"volume": 235.9772101218992,
"volume_molar": 7.105439877530868,
"formula_full": "Na2 La2 Ti4 O12",
"formula_reduced": "NaLaTi2O6",
"formula_anonymous": "ABC2D6",
"energy": -172.24130269,
"energy_per_atom": -8.6120651345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.99730269,
"band_gap": 2.0801000000000007,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.047000Z",
"spacegroup": 31
},
{
"id": "mp-1374093",
"created_at": "2022-09-04T14:45:11.508286Z",
"structure_string": "Ti4 Zn4 O10\n1.0\n3.537957 0.000000 0.000000\n0.000000 5.445356 0.000000\n0.000000 0.000000 11.035616\nTi Zn O\n4 4 10\ndirect\n0.000000 0.280924 0.137810 Ti\n0.000000 0.719076 0.862190 Ti\n0.000000 0.219076 0.637810 Ti\n0.000000 0.780924 0.362190 Ti\n0.500000 0.272848 0.395163 Zn\n0.500000 0.727152 0.604837 Zn\n0.500000 0.772848 0.104837 Zn\n0.500000 0.227152 0.895163 Zn\n0.000000 0.500000 0.000000 O\n0.000000 0.094409 0.795953 O\n0.000000 0.594409 0.704047 O\n0.000000 0.405591 0.295953 O\n0.500000 0.327502 0.586347 O\n0.500000 0.672498 0.413653 O\n0.000000 0.905591 0.204047 O\n0.500000 0.172498 0.086347 O\n0.000000 0.000000 0.500000 O\n0.500000 0.827502 0.913653 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ti",
"Zn",
"O"
],
"chemical_system": "O-Ti-Zn",
"density": 4.788545172390115,
"density_atomic": 0.08466367127717121,
"volume": 212.60594690102386,
"volume_molar": 7.113016325839176,
"formula_full": "Ti4 Zn4 O10",
"formula_reduced": "Ti2Zn2O5",
"formula_anonymous": "A2B2C5",
"energy": -129.06616897,
"energy_per_atom": -7.170342720555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.19616897,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0766597,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.834000Z",
"spacegroup": 55
},
{
"id": "mp-1104467",
"created_at": "2022-09-04T14:45:11.513464Z",
"structure_string": "Lu1 Co6 Ge6\n1.0\n5.059141 0.000000 0.000000\n-2.529570 4.381344 0.000000\n0.000000 0.000000 7.845777\nLu Co Ge\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.750283 Co\n0.500000 0.000000 0.750283 Co\n0.000000 0.500000 0.750283 Co\n0.500000 0.500000 0.249717 Co\n0.500000 0.000000 0.249717 Co\n0.000000 0.500000 0.249717 Co\n0.666667 0.333333 0.000000 Ge\n0.333333 0.666667 0.000000 Ge\n0.666667 0.333333 0.500000 Ge\n0.333333 0.666667 0.500000 Ge\n0.000000 0.000000 0.656373 Ge\n0.000000 0.000000 0.343627 Ge\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Lu",
"Co",
"Ge"
],
"chemical_system": "Co-Ge-Lu",
"density": 9.208501879700307,
"density_atomic": 0.07475207555513359,
"volume": 173.9082146342788,
"volume_molar": 8.056151906522452,
"formula_full": "Lu1 Co6 Ge6",
"formula_reduced": "Lu(CoGe)6",
"formula_anonymous": "AB6C6",
"energy": -79.5122214,
"energy_per_atom": -6.116324723076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.5122214,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0557008,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.984000Z",
"spacegroup": 191
},
{
"id": "mp-1112168",
"created_at": "2022-09-04T14:45:11.521530Z",
"structure_string": "K2 Tl1 Cu1 F6\n1.0\n0.000000 4.374810 4.374810\n4.374810 0.000000 4.374810\n4.374810 4.374810 0.000000\nK Tl Cu F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cu\n0.264986 0.264986 0.735014 F\n0.264986 0.735014 0.735014 F\n0.735014 0.735014 0.264986 F\n0.264986 0.735014 0.264986 F\n0.735014 0.264986 0.735014 F\n0.735014 0.264986 0.264986 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Tl",
"Cu",
"F"
],
"chemical_system": "Cu-F-K-Tl",
"density": 4.562565899207153,
"density_atomic": 0.059716234644903915,
"volume": 167.45864938511127,
"volume_molar": 10.084595580766276,
"formula_full": "K2 Tl1 Cu1 F6",
"formula_reduced": "K2TlCuF6",
"formula_anonymous": "ABC2D6",
"energy": -43.98982798,
"energy_per_atom": -4.3989827980000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.21782798,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2028957,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.037000Z",
"spacegroup": 225
},
{
"id": "mp-1213228",
"created_at": "2022-09-04T14:45:11.529069Z",
"structure_string": "Fe2 Cl4 O8\n1.0\n6.816304 0.000000 0.000000\n0.000000 5.274596 0.000000\n0.000000 4.946967 6.534893\nFe Cl O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.259058 0.640659 0.346860 Cl\n0.740942 0.359341 0.653140 Cl\n0.759058 0.359341 0.153140 Cl\n0.240942 0.640659 0.846860 Cl\n0.076725 0.886333 0.803822 O\n0.923275 0.113667 0.196178 O\n0.576725 0.113667 0.696178 O\n0.423275 0.886333 0.303822 O\n0.837869 0.600495 0.192514 O\n0.162131 0.399505 0.807486 O\n0.337869 0.399505 0.307486 O\n0.662131 0.600495 0.692514 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Fe",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-O",
"density": 2.696272727606276,
"density_atomic": 0.05958698375256115,
"volume": 234.9506405314274,
"volume_molar": 10.10647020666012,
"formula_full": "Fe2 Cl4 O8",
"formula_reduced": "Fe(ClO2)2",
"formula_anonymous": "AB2C4",
"energy": -70.72088887,
"energy_per_atom": -5.051492062142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.71288887,
"band_gap": 2.2922,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.000235,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.490000Z",
"spacegroup": 14
}
]
}