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_per_atom&page=10238",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=10236",
"results": [
{
"id": "mp-985302",
"created_at": "2022-09-04T14:40:55.621162Z",
"structure_string": "Ac6 Pr2\n1.0\n3.946111 -6.834865 0.000000\n3.946111 6.834865 0.000000\n0.000000 0.000000 6.369217\nAc Pr\n6 2\ndirect\n0.168164 0.336328 0.250000 Ac\n0.663672 0.831836 0.250000 Ac\n0.168164 0.831836 0.250000 Ac\n0.831836 0.663672 0.750000 Ac\n0.336328 0.168164 0.750000 Ac\n0.831836 0.168164 0.750000 Ac\n0.333333 0.666667 0.750000 Pr\n0.666667 0.333333 0.250000 Pr\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ac",
"Pr"
],
"chemical_system": "Ac-Pr",
"density": 7.944870748957085,
"density_atomic": 0.02328491770906887,
"volume": 343.57003533167773,
"volume_molar": 25.86283892106921,
"formula_full": "Ac6 Pr2",
"formula_reduced": "Ac3Pr",
"formula_anonymous": "AB3",
"energy": -33.96313986,
"energy_per_atom": -4.2453924825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.96313986,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1332511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.761000Z",
"spacegroup": 194
},
{
"id": "mp-1197972",
"created_at": "2022-09-04T14:43:35.326687Z",
"structure_string": "Er12 Ga20\n1.0\n6.076359 0.000000 0.000000\n0.000000 9.645718 0.000000\n0.000000 0.000000 11.329556\nEr Ga\n12 20\ndirect\n0.848306 0.750000 0.073290 Er\n0.651694 0.750000 0.573290 Er\n0.151694 0.250000 0.926710 Er\n0.348306 0.250000 0.426710 Er\n0.889544 0.509670 0.352258 Er\n0.610456 0.990330 0.852258 Er\n0.110456 0.009670 0.647742 Er\n0.389544 0.490330 0.147742 Er\n0.110456 0.490330 0.647742 Er\n0.389544 0.009670 0.147742 Er\n0.889544 0.990330 0.352258 Er\n0.610456 0.509670 0.852258 Er\n0.874308 0.052331 0.090897 Ga\n0.625692 0.447669 0.590897 Ga\n0.125692 0.552331 0.909103 Ga\n0.374308 0.947669 0.409103 Ga\n0.125692 0.947669 0.909103 Ga\n0.374308 0.552331 0.409103 Ga\n0.874308 0.447669 0.090897 Ga\n0.625692 0.052331 0.590897 Ga\n0.175426 0.750000 0.251527 Ga\n0.324574 0.750000 0.751527 Ga\n0.824574 0.250000 0.748473 Ga\n0.675426 0.250000 0.248473 Ga\n0.371879 0.750000 0.005500 Ga\n0.128121 0.750000 0.505500 Ga\n0.628121 0.250000 0.994500 Ga\n0.871879 0.250000 0.494500 Ga\n0.604047 0.750000 0.298784 Ga\n0.895953 0.750000 0.798784 Ga\n0.395953 0.250000 0.701216 Ga\n0.104047 0.250000 0.201216 Ga\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Er",
"Ga"
],
"chemical_system": "Er-Ga",
"density": 8.50623504113038,
"density_atomic": 0.04819024146326312,
"volume": 664.0348549486844,
"volume_molar": 12.496598018897375,
"formula_full": "Er12 Ga20",
"formula_reduced": "Er3Ga5",
"formula_anonymous": "A3B5",
"energy": -135.8491747,
"energy_per_atom": -4.245286709375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.8491747,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015228,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.939000Z",
"spacegroup": 62
},
{
"id": "mp-1196390",
"created_at": "2022-09-04T14:43:16.350143Z",
"structure_string": "Cu4 Sb12 Xe4 F92\n1.0\n10.470251 0.000000 0.000000\n0.000000 11.098746 0.000000\n0.000000 10.999301 16.035621\nCu Sb Xe F\n4 12 4 92\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.706064 0.222502 0.482965 Sb\n0.793936 0.222502 0.982965 Sb\n0.293936 0.777498 0.517035 Sb\n0.206064 0.777498 0.017035 Sb\n0.788368 0.696820 0.509041 Sb\n0.711632 0.696820 0.009041 Sb\n0.211632 0.303180 0.490959 Sb\n0.288368 0.303180 0.990959 Sb\n0.993327 0.205696 0.256798 Sb\n0.506673 0.205696 0.756798 Sb\n0.006673 0.794304 0.743202 Sb\n0.493327 0.794304 0.243202 Sb\n0.945691 0.788670 0.255812 Xe\n0.554309 0.788670 0.755812 Xe\n0.054309 0.211330 0.744188 Xe\n0.445691 0.211330 0.244188 Xe\n0.060338 0.651562 0.254279 F\n0.439662 0.651562 0.754279 F\n0.939662 0.348438 0.745721 F\n0.560338 0.348438 0.245721 F\n0.076425 0.774112 0.332515 F\n0.423575 0.774112 0.832515 F\n0.923575 0.225888 0.667485 F\n0.576425 0.225888 0.167485 F\n0.851758 0.763976 0.176998 F\n0.648242 0.763976 0.676998 F\n0.148242 0.236024 0.823002 F\n0.351758 0.236024 0.323002 F\n0.055086 0.931173 0.163155 F\n0.444914 0.931173 0.663155 F\n0.944914 0.068827 0.836845 F\n0.555086 0.068827 0.336845 F\n0.869558 0.605086 0.347442 F\n0.630442 0.605086 0.847442 F\n0.130442 0.394914 0.652558 F\n0.369558 0.394914 0.152558 F\n0.576303 0.342820 0.492915 F\n0.923697 0.342820 0.992915 F\n0.423697 0.657180 0.507085 F\n0.076303 0.657180 0.007085 F\n0.685709 0.070406 0.598303 F\n0.814291 0.070406 0.098303 F\n0.314291 0.929594 0.401697 F\n0.185709 0.929594 0.901697 F\n0.577318 0.137328 0.455947 F\n0.922682 0.137328 0.955947 F\n0.422682 0.862672 0.544053 F\n0.077318 0.862672 0.044053 F\n0.837159 0.099499 0.473080 F\n0.662841 0.099499 0.973080 F\n0.162841 0.900501 0.526920 F\n0.337159 0.900501 0.026920 F\n0.727486 0.372344 0.368626 F\n0.772514 0.372344 0.868626 F\n0.272514 0.627656 0.631374 F\n0.227486 0.627656 0.131374 F\n0.836963 0.302268 0.512554 F\n0.663037 0.302268 0.012554 F\n0.163037 0.697732 0.487446 F\n0.336963 0.697732 0.987446 F\n0.666506 0.588086 0.482365 F\n0.833494 0.588086 0.982365 F\n0.333494 0.411914 0.517635 F\n0.166506 0.411914 0.017635 F\n0.910596 0.549608 0.540092 F\n0.589404 0.549608 0.040092 F\n0.089404 0.450392 0.459908 F\n0.410596 0.450392 0.959908 F\n0.845883 0.798459 0.395404 F\n0.654117 0.798459 0.895404 F\n0.154117 0.201541 0.604596 F\n0.345883 0.201541 0.104596 F\n0.908191 0.806506 0.531250 F\n0.591809 0.806506 0.031250 F\n0.091809 0.193494 0.468750 F\n0.408191 0.193494 0.968750 F\n0.664040 0.844328 0.473365 F\n0.835960 0.844328 0.973365 F\n0.335960 0.155672 0.526635 F\n0.164040 0.155672 0.026635 F\n0.723872 0.591238 0.619338 F\n0.776128 0.591238 0.119338 F\n0.276128 0.408762 0.380662 F\n0.223872 0.408762 0.880662 F\n0.020080 0.056998 0.376152 F\n0.479920 0.056998 0.876152 F\n0.979920 0.943002 0.623848 F\n0.520080 0.943002 0.123848 F\n0.953609 0.051447 0.241614 F\n0.546391 0.051447 0.741614 F\n0.046391 0.948553 0.758386 F\n0.453609 0.948553 0.258386 F\n0.169632 0.182003 0.237504 F\n0.330368 0.182003 0.737504 F\n0.830368 0.817997 0.762496 F\n0.669632 0.817997 0.262496 F\n0.970475 0.348580 0.138397 F\n0.529525 0.348580 0.638397 F\n0.029525 0.651420 0.861603 F\n0.470475 0.651420 0.361603 F\n0.038885 0.352652 0.273166 F\n0.461115 0.352652 0.773166 F\n0.961115 0.647348 0.726834 F\n0.538885 0.647348 0.226834 F\n0.817963 0.213980 0.277339 F\n0.682037 0.213980 0.777339 F\n0.182037 0.786020 0.722661 F\n0.317963 0.786020 0.222661 F\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Cu",
"Sb",
"Xe",
"F"
],
"chemical_system": "Cu-F-Sb-Xe",
"density": 3.554048052829835,
"density_atomic": 0.06010370358083204,
"volume": 1863.445899791747,
"volume_molar": 10.019583488563175,
"formula_full": "Cu4 Sb12 Xe4 F92",
"formula_reduced": "CuSb3XeF23",
"formula_anonymous": "ABC3D23",
"energy": -475.46186251,
"energy_per_atom": -4.245195200982143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -432.95786251,
"band_gap": 0.5704000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2640764,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.494000Z",
"spacegroup": 14
},
{
"id": "mp-861605",
"created_at": "2022-09-04T14:45:54.868084Z",
"structure_string": "Ac1 H3\n1.0\n0.000000 2.902940 2.902940\n2.902940 0.000000 2.902940\n2.902940 2.902940 0.000000\nAc H\n1 3\ndirect\n0.000000 0.000000 0.000000 Ac\n0.250000 0.250000 0.250000 H\n0.750000 0.750000 0.750000 H\n0.500000 0.500000 0.500000 H\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ac",
"H"
],
"chemical_system": "Ac-H",
"density": 7.806884144852546,
"density_atomic": 0.08175528122880726,
"volume": 48.92650284946438,
"volume_molar": 7.366057176350389,
"formula_full": "Ac1 H3",
"formula_reduced": "AcH3",
"formula_anonymous": "AB3",
"energy": -16.98057447,
"energy_per_atom": -4.2451436175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.44357447,
"band_gap": 0.6406999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015652,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.064000Z",
"spacegroup": 225
},
{
"id": "mp-556528",
"created_at": "2022-09-04T14:48:20.920717Z",
"structure_string": "In32 Ge8 S32\n1.0\n12.431873 0.000000 0.000000\n0.000000 12.431873 0.000000\n0.000000 0.000000 12.431873\nIn Ge S\n32 8 32\ndirect\n0.273683 0.465819 0.560517 In\n0.724448 0.775552 0.224448 In\n0.965819 0.560517 0.226317 In\n0.439483 0.773683 0.034181 In\n0.275552 0.275552 0.275552 In\n0.034181 0.060517 0.273683 In\n0.965819 0.939483 0.726317 In\n0.224448 0.724448 0.775552 In\n0.560517 0.273683 0.465819 In\n0.226317 0.534181 0.060517 In\n0.560517 0.226317 0.965819 In\n0.726317 0.965819 0.939483 In\n0.534181 0.060517 0.226317 In\n0.226317 0.965819 0.560517 In\n0.060517 0.226317 0.534181 In\n0.465819 0.560517 0.273683 In\n0.273683 0.034181 0.060517 In\n0.939483 0.726317 0.965819 In\n0.465819 0.939483 0.773683 In\n0.939483 0.773683 0.465819 In\n0.724448 0.724448 0.724448 In\n0.775552 0.224448 0.724448 In\n0.773683 0.034181 0.439483 In\n0.775552 0.275552 0.224448 In\n0.275552 0.224448 0.775552 In\n0.534181 0.439483 0.726317 In\n0.034181 0.439483 0.773683 In\n0.439483 0.726317 0.534181 In\n0.224448 0.775552 0.275552 In\n0.726317 0.534181 0.439483 In\n0.773683 0.465819 0.939483 In\n0.060517 0.273683 0.034181 In\n0.601074 0.601074 0.601074 Ge\n0.398926 0.398926 0.398926 Ge\n0.898926 0.101074 0.601074 Ge\n0.101074 0.601074 0.898926 Ge\n0.898926 0.398926 0.101074 Ge\n0.601074 0.898926 0.101074 Ge\n0.398926 0.101074 0.898926 Ge\n0.101074 0.898926 0.398926 Ge\n0.829713 0.423712 0.746647 S\n0.246647 0.829713 0.076288 S\n0.246647 0.670287 0.576288 S\n0.923712 0.753353 0.170287 S\n0.924168 0.575832 0.424168 S\n0.576288 0.253353 0.170287 S\n0.076288 0.246647 0.829713 S\n0.076288 0.253353 0.329713 S\n0.329713 0.076288 0.253353 S\n0.575832 0.075832 0.424168 S\n0.753353 0.329713 0.423712 S\n0.670287 0.576288 0.246647 S\n0.829713 0.076288 0.246647 S\n0.423712 0.753353 0.329713 S\n0.753353 0.170287 0.923712 S\n0.075832 0.424168 0.575832 S\n0.329713 0.423712 0.753353 S\n0.746647 0.829713 0.423712 S\n0.253353 0.329713 0.076288 S\n0.423712 0.746647 0.829713 S\n0.424168 0.575832 0.075832 S\n0.924168 0.924168 0.924168 S\n0.170287 0.576288 0.253353 S\n0.670287 0.923712 0.746647 S\n0.170287 0.923712 0.753353 S\n0.923712 0.746647 0.670287 S\n0.576288 0.246647 0.670287 S\n0.253353 0.170287 0.576288 S\n0.746647 0.670287 0.923712 S\n0.424168 0.924168 0.575832 S\n0.075832 0.075832 0.075832 S\n0.575832 0.424168 0.924168 S\n",
"nsites": 72,
"nelements": 3,
"elements": [
"In",
"Ge",
"S"
],
"chemical_system": "Ge-In-S",
"density": 4.564429361954526,
"density_atomic": 0.03747337437007274,
"volume": 1921.3642008578008,
"volume_molar": 16.070452317764705,
"formula_full": "In32 Ge8 S32",
"formula_reduced": "In4GeS4",
"formula_anonymous": "AB4C4",
"energy": -305.64566526,
"energy_per_atom": -4.245078684166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.54966526,
"band_gap": 1.0698000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003503,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:51.410000Z",
"spacegroup": 205
},
{
"id": "mp-734395",
"created_at": "2022-09-04T14:39:12.499579Z",
"structure_string": "Cu2 N12 Cl6 O24\n1.0\n9.115362 0.000000 0.000000\n0.000000 9.115362 0.000000\n0.000000 0.000000 8.189426\nCu N Cl O\n2 12 6 24\ndirect\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.357082 0.652463 0.005184 N\n0.142918 0.152463 0.994816 N\n0.642918 0.347537 0.005184 N\n0.857082 0.847537 0.994816 N\n0.652463 0.642918 0.994816 N\n0.847537 0.142918 0.005184 N\n0.347537 0.357082 0.994816 N\n0.152463 0.857082 0.005184 N\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.597790 N\n0.500000 0.000000 0.402210 N\n0.000000 0.500000 0.068438 Cl\n0.500000 0.000000 0.931562 Cl\n0.256580 0.756580 0.527552 Cl\n0.243420 0.256580 0.472448 Cl\n0.743420 0.243420 0.527552 Cl\n0.756580 0.743420 0.472448 Cl\n0.092395 0.592395 0.166589 O\n0.407605 0.092395 0.833411 O\n0.907605 0.407605 0.166589 O\n0.592395 0.907605 0.833411 O\n0.910764 0.589236 0.952222 O\n0.589236 0.089236 0.047778 O\n0.089236 0.410764 0.952222 O\n0.410764 0.910764 0.047778 O\n0.275633 0.593083 0.526753 O\n0.224367 0.093083 0.473247 O\n0.724367 0.406917 0.526753 O\n0.775633 0.906917 0.473247 O\n0.593083 0.724367 0.473247 O\n0.906917 0.224367 0.526753 O\n0.406917 0.275633 0.473247 O\n0.093083 0.775633 0.526753 O\n0.317571 0.817571 0.672757 O\n0.182429 0.317571 0.327243 O\n0.682429 0.182429 0.672757 O\n0.817571 0.682429 0.327243 O\n0.316343 0.816343 0.378109 O\n0.183657 0.316343 0.621891 O\n0.683657 0.183657 0.378109 O\n0.816343 0.683657 0.621891 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Cu",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-N-O",
"density": 2.17646792273309,
"density_atomic": 0.06466233339315451,
"volume": 680.4579682034498,
"volume_molar": 9.31321287678359,
"formula_full": "Cu2 N12 Cl6 O24",
"formula_reduced": "CuN6(ClO4)3",
"formula_anonymous": "AB3C6D12",
"energy": -186.77869186,
"energy_per_atom": -4.244970269545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.29069186,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.8398287,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.604000Z",
"spacegroup": 113
},
{
"id": "mp-1590",
"created_at": "2022-09-04T14:42:58.031125Z",
"structure_string": "Be12 Cr1\n1.0\n-3.596975 3.596975 2.061287\n3.596975 -3.596975 2.061287\n3.596975 3.596975 -2.061287\nBe Cr\n12 1\ndirect\n0.288714 0.500000 0.788714 Be\n0.500000 0.000000 0.000000 Be\n0.000000 0.000000 0.500000 Be\n0.500000 0.500000 0.500000 Be\n0.000000 0.500000 0.000000 Be\n0.651848 0.000000 0.651848 Be\n0.000000 0.348152 0.348152 Be\n0.000000 0.651848 0.651848 Be\n0.348152 0.000000 0.348152 Be\n0.711286 0.500000 0.211286 Be\n0.500000 0.288714 0.788714 Be\n0.500000 0.711286 0.211286 Be\n0.000000 0.000000 0.000000 Cr\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Be",
"Cr"
],
"chemical_system": "Be-Cr",
"density": 2.4927677730586453,
"density_atomic": 0.12186249286603314,
"volume": 106.67761420481743,
"volume_molar": 4.941750836018354,
"formula_full": "Be12 Cr1",
"formula_reduced": "Be12Cr",
"formula_anonymous": "AB12",
"energy": -55.1839951,
"energy_per_atom": -4.2449227,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.1839951,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023639,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.992000Z",
"spacegroup": 139
},
{
"id": "mp-990441",
"created_at": "2022-09-04T14:39:45.761516Z",
"structure_string": "H16 O8\n1.0\n-2.908672 3.991505 4.281961\n2.908672 -3.991505 4.281961\n2.908672 3.991505 -4.281961\nH O\n16 8\ndirect\n0.601264 0.851264 0.750000 H\n0.898736 0.148736 0.750000 H\n0.398736 0.148736 0.250000 H\n0.101264 0.851264 0.250000 H\n0.750000 0.750002 0.500002 H\n0.750000 0.249998 0.999998 H\n0.250000 0.249998 0.499998 H\n0.250000 0.750002 0.000002 H\n0.500000 0.500000 0.000000 H\n0.000000 0.500000 0.500000 H\n0.750000 0.000000 0.750000 H\n0.250000 0.000000 0.250000 H\n0.500000 0.500000 0.500000 H\n0.000000 0.500000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.500000 0.000000 0.000000 H\n0.564341 0.681959 0.498902 O\n0.816944 0.318041 0.882383 O\n0.935659 0.934561 0.617617 O\n0.683056 0.065439 0.001098 O\n0.435659 0.318041 0.501098 O\n0.183056 0.681959 0.117617 O\n0.064341 0.065439 0.382383 O\n0.316944 0.934561 0.998902 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"H",
"O"
],
"chemical_system": "H-O",
"density": 1.203499666558039,
"density_atomic": 0.12069161954402384,
"volume": 198.85390626683642,
"volume_molar": 4.989692559228064,
"formula_full": "H16 O8",
"formula_reduced": "H2O",
"formula_anonymous": "AB2",
"energy": -101.87779543,
"energy_per_atom": -4.244908142916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.38179543,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0016964,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.751000Z",
"spacegroup": 72
},
{
"id": "mp-1246678",
"created_at": "2022-09-04T14:48:02.181110Z",
"structure_string": "K1 Cu1 N1\n1.0\n3.236868 -0.731848 0.400938\n2.312781 2.455489 -0.000026\n-0.491429 0.462822 4.811074\nK Cu N\n1 1 1\ndirect\n0.011054 0.994472 0.969567 K\n0.339351 0.330325 0.469744 Cu\n0.667595 0.666203 0.469689 N\n",
"nsites": 3,
"nelements": 3,
"elements": [
"K",
"Cu",
"N"
],
"chemical_system": "Cu-K-N",
"density": 4.095635009525165,
"density_atomic": 0.06343149361120266,
"volume": 47.295118390057404,
"volume_molar": 9.49392867352634,
"formula_full": "K1 Cu1 N1",
"formula_reduced": "KCuN",
"formula_anonymous": "ABC",
"energy": -12.73464605,
"energy_per_atom": -4.244882016666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.373646049999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0129316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.198000Z",
"spacegroup": 187
},
{
"id": "mp-20491",
"created_at": "2022-09-04T14:44:42.318034Z",
"structure_string": "La1 In1 Cu2\n1.0\n0.000000 3.441160 3.441160\n3.441160 0.000000 3.441160\n3.441160 3.441160 0.000000\nLa In Cu\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"In",
"Cu"
],
"chemical_system": "Cu-In-La",
"density": 7.7592382332936545,
"density_atomic": 0.049081225452753834,
"volume": 81.4975576323058,
"volume_molar": 12.269744091448947,
"formula_full": "La1 In1 Cu2",
"formula_reduced": "LaInCu2",
"formula_anonymous": "ABC2",
"energy": -16.9792751,
"energy_per_atom": -4.244818775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.9792751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.86e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.322000Z",
"spacegroup": 225
},
{
"id": "mp-1188417",
"created_at": "2022-09-04T14:43:34.176148Z",
"structure_string": "Ho10 In6\n1.0\n4.509200 -7.810163 0.000000\n4.509200 7.810163 0.000000\n0.000000 0.000000 6.668959\nHo In\n10 6\ndirect\n0.666667 0.333333 0.000000 Ho\n0.333333 0.666667 0.000000 Ho\n0.333333 0.666667 0.500000 Ho\n0.666667 0.333333 0.500000 Ho\n0.749834 0.749834 0.750000 Ho\n0.250166 0.000000 0.750000 Ho\n0.000000 0.250166 0.750000 Ho\n0.250166 0.250166 0.250000 Ho\n0.749834 0.000000 0.250000 Ho\n0.000000 0.749834 0.250000 Ho\n0.393689 0.393689 0.750000 In\n0.606311 0.000000 0.750000 In\n0.000000 0.606311 0.750000 In\n0.606311 0.606311 0.250000 In\n0.393689 0.000000 0.250000 In\n0.000000 0.393689 0.250000 In\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ho",
"In"
],
"chemical_system": "Ho-In",
"density": 8.265805744713886,
"density_atomic": 0.03406217245503627,
"volume": 469.72928755853087,
"volume_molar": 17.679849304824934,
"formula_full": "Ho10 In6",
"formula_reduced": "Ho5In3",
"formula_anonymous": "A3B5",
"energy": -67.91497266,
"energy_per_atom": -4.24468579125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.91497266,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7609921,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.879000Z",
"spacegroup": 193
},
{
"id": "mp-1410049",
"created_at": "2022-09-04T14:40:43.389793Z",
"structure_string": "Rb1 Tl1 F3\n1.0\n3.347343 3.369375 0.000000\n-3.347343 3.369375 0.000000\n0.000000 0.047526 4.746561\nRb Tl F\n1 1 3\ndirect\n0.992344 0.992344 0.991984 Rb\n0.494680 0.494680 0.485986 Tl\n0.495011 0.994768 0.485128 F\n0.508303 0.508303 0.985284 F\n0.994768 0.495011 0.485128 F\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Rb",
"Tl",
"F"
],
"chemical_system": "F-Rb-Tl",
"density": 5.379322076550187,
"density_atomic": 0.046699408142637115,
"volume": 107.06773809055923,
"volume_molar": 12.895539792723225,
"formula_full": "Rb1 Tl1 F3",
"formula_reduced": "RbTlF3",
"formula_anonymous": "ABC3",
"energy": -21.22224704,
"energy_per_atom": -4.2444494079999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.83624704,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.898000Z",
"spacegroup": 38
}
]
}