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_stable&page=12097",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=12095",
"results": [
{
"id": "mp-1097708",
"created_at": "2022-09-04T14:48:12.508870Z",
"structure_string": "Fe65 B6 N6\n1.0\n8.697771 -0.065852 -0.000327\n-3.346578 3.488249 0.000130\n-0.001109 0.000038 29.993583\nFe B N\n65 6 6\ndirect\n0.221948 0.820040 0.000011 Fe\n0.222202 0.821103 0.131149 Fe\n0.021919 0.020067 0.000022 Fe\n0.022165 0.020772 0.131099 Fe\n0.421943 0.620046 0.000029 Fe\n0.422077 0.620557 0.131158 Fe\n0.621956 0.419991 0.000004 Fe\n0.622177 0.420917 0.131097 Fe\n0.821962 0.220064 0.000026 Fe\n0.822182 0.220895 0.131111 Fe\n0.521903 0.020044 0.065604 Fe\n0.523426 0.024879 0.196112 Fe\n0.321936 0.220110 0.065576 Fe\n0.323018 0.222784 0.196233 Fe\n0.721913 0.820086 0.065597 Fe\n0.722968 0.822729 0.196133 Fe\n0.921972 0.620066 0.065575 Fe\n0.923276 0.624128 0.196117 Fe\n0.121989 0.420158 0.065612 Fe\n0.123124 0.422818 0.196152 Fe\n0.224602 0.825402 0.261686 Fe\n0.026633 0.030262 0.261819 Fe\n0.426549 0.631548 0.261482 Fe\n0.625662 0.429095 0.261898 Fe\n0.825760 0.228616 0.261379 Fe\n0.526659 0.029608 0.326131 Fe\n0.329208 0.234314 0.324930 Fe\n0.732637 0.840729 0.325862 Fe\n0.926077 0.630188 0.325646 Fe\n0.128414 0.434940 0.326686 Fe\n0.224586 0.825988 0.606954 Fe\n0.026681 0.031037 0.606920 Fe\n0.426462 0.631485 0.607111 Fe\n0.625448 0.429023 0.606868 Fe\n0.825720 0.228887 0.607129 Fe\n0.527040 0.030332 0.542485 Fe\n0.328670 0.234406 0.543472 Fe\n0.731294 0.839399 0.542807 Fe\n0.926763 0.632548 0.543000 Fe\n0.128952 0.436438 0.541998 Fe\n0.222182 0.820999 0.737803 Fe\n0.221969 0.820030 0.868939 Fe\n0.022202 0.020769 0.737833 Fe\n0.021944 0.020080 0.868936 Fe\n0.422085 0.620632 0.737801 Fe\n0.421955 0.620041 0.868925 Fe\n0.622177 0.420940 0.737838 Fe\n0.621938 0.419990 0.868944 Fe\n0.822170 0.220800 0.737838 Fe\n0.821938 0.220014 0.868929 Fe\n0.523310 0.024269 0.672704 Fe\n0.521903 0.019975 0.803382 Fe\n0.323070 0.222953 0.672563 Fe\n0.321992 0.220166 0.803402 Fe\n0.723064 0.823269 0.672665 Fe\n0.721930 0.820118 0.803390 Fe\n0.923091 0.623749 0.672658 Fe\n0.921964 0.620058 0.803403 Fe\n0.123102 0.423115 0.672675 Fe\n0.121995 0.420134 0.803372 Fe\n0.521917 0.019997 0.934463 Fe\n0.321923 0.220015 0.934462 Fe\n0.721929 0.820060 0.934466 Fe\n0.921994 0.620029 0.934467 Fe\n0.122012 0.420137 0.934469 Fe\n0.472972 0.087754 0.434544 B\n0.473080 0.587659 0.434588 B\n0.806426 0.253908 0.434557 B\n0.806384 0.753822 0.434574 B\n0.139750 0.420203 0.434569 B\n0.139782 0.920201 0.434643 B\n0.250351 0.808710 0.434590 N\n0.250411 0.308810 0.434648 N\n0.583587 0.976480 0.434510 N\n0.583653 0.476469 0.434568 N\n0.916987 0.142349 0.434565 N\n0.917025 0.642416 0.434626 N\n",
"nsites": 77,
"nelements": 3,
"elements": [
"Fe",
"B",
"N"
],
"chemical_system": "B-Fe-N",
"density": 6.945905435462636,
"density_atomic": 0.08523402578658314,
"volume": 903.3950853477195,
"volume_molar": 7.065418656956078,
"formula_full": "Fe65 B6 N6",
"formula_reduced": "Fe65(BN)6",
"formula_anonymous": "A6B6C65",
"energy": -645.5814144300001,
"energy_per_atom": -8.384174213376625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -643.41541443,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 152.7910772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:38.404000Z",
"spacegroup": 6
},
{
"id": "mp-1206762",
"created_at": "2022-09-04T14:48:12.535518Z",
"structure_string": "Tb4 Ni2 As4\n1.0\n2.065337 -3.577269 0.000000\n2.065337 3.577269 0.000000\n0.000000 0.000000 14.225499\nTb Ni As\n4 2 4\ndirect\n0.666667 0.333333 0.618096 Tb\n0.333333 0.666667 0.118096 Tb\n0.666667 0.333333 0.352418 Tb\n0.333333 0.666667 0.852418 Tb\n0.000000 0.000000 0.997771 Ni\n0.000000 0.000000 0.497771 Ni\n0.666667 0.333333 0.982827 As\n0.333333 0.666667 0.482827 As\n0.000000 0.000000 0.733219 As\n0.000000 0.000000 0.233219 As\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Tb",
"Ni",
"As"
],
"chemical_system": "As-Ni-Tb",
"density": 8.31657419232152,
"density_atomic": 0.04757293768718519,
"volume": 210.2035418908704,
"volume_molar": 12.658753175173782,
"formula_full": "Tb4 Ni2 As4",
"formula_reduced": "Tb2NiAs2",
"formula_anonymous": "AB2C2",
"energy": -61.157534780000006,
"energy_per_atom": -6.115753478,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.157534780000006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.1e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:36.024000Z",
"spacegroup": 186
},
{
"id": "mp-1517949",
"created_at": "2022-09-04T14:48:12.546127Z",
"structure_string": "Ba1 Tb1 In1 W1 O6\n1.0\n0.000000 -4.251031 -4.251031\n4.251031 0.000000 -4.251031\n4.251031 -4.251031 0.000000\nBa Tb In W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Tb\n0.250000 0.250000 0.250000 In\n0.500000 0.500000 0.500000 W\n0.731055 0.268945 0.268945 O\n0.268945 0.731055 0.731055 O\n0.731055 0.268945 0.731055 O\n0.268945 0.731055 0.268945 O\n0.731055 0.731055 0.268945 O\n0.268945 0.268945 0.731055 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Tb",
"In",
"W",
"O"
],
"chemical_system": "Ba-In-O-Tb-W",
"density": 7.467164544708563,
"density_atomic": 0.06508594102150018,
"volume": 153.64301173269735,
"volume_molar": 9.25259843444635,
"formula_full": "Ba1 Tb1 In1 W1 O6",
"formula_reduced": "BaTbInWO6",
"formula_anonymous": "ABCDE6",
"energy": -79.24165145,
"energy_per_atom": -7.924165145000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.68165145,
"band_gap": 1.6481,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.128000Z",
"spacegroup": 216
},
{
"id": "mp-1245666",
"created_at": "2022-09-04T14:48:12.566258Z",
"structure_string": "Co2 C4 N4\n1.0\n5.761757 0.000000 0.000000\n0.000000 5.761757 0.000000\n0.000000 0.000000 5.761757\nCo C N\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.809030 0.809030 0.190970 C\n0.809030 0.190970 0.809030 C\n0.190970 0.809030 0.809030 C\n0.190970 0.190970 0.190970 C\n0.691379 0.691379 0.308621 N\n0.691379 0.308621 0.691379 N\n0.308621 0.691379 0.691379 N\n0.308621 0.308621 0.308621 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Co",
"C",
"N"
],
"chemical_system": "C-Co-N",
"density": 1.926690774745495,
"density_atomic": 0.052279952658964894,
"volume": 191.2779084792307,
"volume_molar": 11.51902489140325,
"formula_full": "Co2 C4 N4",
"formula_reduced": "Co(CN)2",
"formula_anonymous": "AB2C2",
"energy": -81.22108035,
"energy_per_atom": -8.122108035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.77708035,
"band_gap": 0.5193999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9971769,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.142000Z",
"spacegroup": 215
},
{
"id": "mp-1214720",
"created_at": "2022-09-04T14:48:12.581094Z",
"structure_string": "Ba2 Gd1 Cu4 O8\n1.0\n1.957398 -13.698559 0.000000\n1.957398 13.698559 0.000000\n0.000000 0.000000 3.899565\nBa Gd Cu O\n2 1 4 8\ndirect\n0.635363 0.364637 0.500000 Ba\n0.364637 0.635363 0.500000 Ba\n0.500000 0.500000 0.500000 Gd\n0.938407 0.061593 0.000000 Cu\n0.061593 0.938407 0.000000 Cu\n0.787414 0.212586 0.000000 Cu\n0.212586 0.787414 0.000000 Cu\n0.854752 0.145248 0.000000 O\n0.145248 0.854752 0.000000 O\n0.552588 0.447412 0.000000 O\n0.447412 0.552588 0.000000 O\n0.718119 0.281881 0.000000 O\n0.281881 0.718119 0.000000 O\n0.947373 0.052627 0.500000 O\n0.052627 0.947373 0.500000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Ba",
"Gd",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Gd-O",
"density": 6.464243473418578,
"density_atomic": 0.07172838866584683,
"volume": 209.12222174512874,
"volume_molar": 8.395756369287321,
"formula_full": "Ba2 Gd1 Cu4 O8",
"formula_reduced": "Ba2Gd(CuO2)4",
"formula_anonymous": "AB2C4D8",
"energy": -104.56335497,
"energy_per_atom": -6.970890331333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.06735497,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9490048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.331000Z",
"spacegroup": 65
},
{
"id": "mp-29662",
"created_at": "2022-09-04T14:48:12.657447Z",
"structure_string": "Tl1 Bi1 Se2\n1.0\n7.737557 -2.157262 0.000000\n7.737557 2.157262 0.000000\n7.136104 0.000000 3.687762\nTl Bi Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Bi\n0.738879 0.738879 0.738879 Se\n0.261121 0.261121 0.261121 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tl",
"Bi",
"Se"
],
"chemical_system": "Bi-Se-Tl",
"density": 7.705508341951818,
"density_atomic": 0.03249079634418008,
"volume": 123.11178703123724,
"volume_molar": 18.53491276793133,
"formula_full": "Tl1 Bi1 Se2",
"formula_reduced": "TlBiSe2",
"formula_anonymous": "ABC2",
"energy": -15.98886049,
"energy_per_atom": -3.9972151225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.04486049,
"band_gap": 0.2322999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016275,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:42.270000Z",
"spacegroup": 166
},
{
"id": "mp-1245678",
"created_at": "2022-09-04T14:48:12.500138Z",
"structure_string": "Y16 Al16 N32\n1.0\n5.117963 0.000000 0.000000\n0.000000 10.130638 0.000000\n0.000000 0.000000 16.120956\nY Al N\n16 16 32\ndirect\n0.737209 0.995997 0.436846 Y\n0.237209 0.504003 0.563154 Y\n0.262791 0.495997 0.063154 Y\n0.762791 0.004003 0.936846 Y\n0.262791 0.004003 0.563154 Y\n0.762791 0.495997 0.436846 Y\n0.737209 0.504003 0.936846 Y\n0.237209 0.995997 0.063154 Y\n0.797496 0.257400 0.312006 Y\n0.297496 0.242600 0.687994 Y\n0.202504 0.757400 0.187994 Y\n0.702504 0.742600 0.812006 Y\n0.202504 0.742600 0.687994 Y\n0.702504 0.757400 0.312006 Y\n0.797496 0.242600 0.812006 Y\n0.297496 0.257400 0.187994 Y\n0.702489 0.021645 0.187891 Al\n0.202489 0.478355 0.812109 Al\n0.297511 0.521645 0.312109 Al\n0.797511 0.978355 0.687891 Al\n0.297511 0.978355 0.812109 Al\n0.797511 0.521645 0.187891 Al\n0.702489 0.478355 0.687891 Al\n0.202489 0.021645 0.312109 Al\n0.805875 0.275093 0.062728 Al\n0.305875 0.224907 0.937272 Al\n0.194125 0.775093 0.437272 Al\n0.694125 0.724907 0.562728 Al\n0.194125 0.724907 0.937272 Al\n0.694125 0.775093 0.062728 Al\n0.805875 0.224907 0.562728 Al\n0.305875 0.275093 0.437272 Al\n0.665694 0.485770 0.297146 N\n0.165694 0.014230 0.702854 N\n0.334306 0.985770 0.202854 N\n0.834306 0.514230 0.797146 N\n0.334306 0.514230 0.702854 N\n0.834306 0.985770 0.297146 N\n0.665694 0.014230 0.797146 N\n0.165694 0.485770 0.202854 N\n0.678774 0.262436 0.451649 N\n0.178774 0.237564 0.548351 N\n0.321226 0.762436 0.048351 N\n0.821226 0.737564 0.951649 N\n0.321226 0.737564 0.548351 N\n0.821226 0.762436 0.451649 N\n0.678774 0.237564 0.951649 N\n0.178774 0.262436 0.048351 N\n0.713693 0.459071 0.078265 N\n0.213693 0.040929 0.921735 N\n0.286307 0.959071 0.421735 N\n0.786307 0.540929 0.578265 N\n0.286307 0.540929 0.921735 N\n0.786307 0.959071 0.078265 N\n0.713693 0.040929 0.578265 N\n0.213693 0.459071 0.421735 N\n0.739042 0.208882 0.172949 N\n0.239042 0.291118 0.827051 N\n0.260958 0.708882 0.327051 N\n0.760958 0.791118 0.672949 N\n0.260958 0.791118 0.827051 N\n0.760958 0.708882 0.172949 N\n0.739042 0.291118 0.672949 N\n0.239042 0.208882 0.327051 N\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Y",
"Al",
"N"
],
"chemical_system": "Al-N-Y",
"density": 4.5741196706830225,
"density_atomic": 0.07656939975784764,
"volume": 835.8430417686617,
"volume_molar": 7.864944454371002,
"formula_full": "Y16 Al16 N32",
"formula_reduced": "YAlN2",
"formula_anonymous": "ABC2",
"energy": -524.17292273,
"energy_per_atom": -8.19020191765625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -512.62092273,
"band_gap": 2.0451999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005761,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:42.045000Z",
"spacegroup": 61
},
{
"id": "mp-866223",
"created_at": "2022-09-04T14:48:12.535956Z",
"structure_string": "Ca1 Y1 Hg2\n1.0\n0.000000 3.751843 3.751843\n3.751843 0.000000 3.751843\n3.751843 3.751843 0.000000\nCa Y Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Y",
"Hg"
],
"chemical_system": "Ca-Hg-Y",
"density": 8.334801160619753,
"density_atomic": 0.03787006285940414,
"volume": 105.62432956212255,
"volume_molar": 15.902114507593282,
"formula_full": "Ca1 Y1 Hg2",
"formula_reduced": "CaYHg2",
"formula_anonymous": "ABC2",
"energy": -11.23157647,
"energy_per_atom": -2.8078941175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.23157647,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001282,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.587000Z",
"spacegroup": 225
},
{
"id": "mp-977283",
"created_at": "2022-09-04T14:48:12.537422Z",
"structure_string": "Mg1 Re3\n1.0\n0.000000 3.114528 3.114528\n3.114528 0.000000 3.114528\n3.114528 3.114528 0.000000\nMg Re\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Re\n0.500000 0.500000 0.500000 Re\n0.750000 0.750000 0.750000 Re\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Re"
],
"chemical_system": "Mg-Re",
"density": 16.01975277088009,
"density_atomic": 0.06619928166523986,
"volume": 60.42361638042265,
"volume_molar": 9.096988076778674,
"formula_full": "Mg1 Re3",
"formula_reduced": "MgRe3",
"formula_anonymous": "AB3",
"energy": -37.87328637,
"energy_per_atom": -9.4683215925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.87328637,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:41.251000Z",
"spacegroup": 225
},
{
"id": "mp-1212791",
"created_at": "2022-09-04T14:48:12.566632Z",
"structure_string": "P16 N48 O8\n1.0\n8.383103 0.000000 0.000000\n0.000000 13.729937 0.000000\n0.000000 6.364269 15.929173\nP N O\n16 48 8\ndirect\n0.715715 0.974828 0.829082 P\n0.284285 0.025172 0.170918 P\n0.215715 0.525172 0.170918 P\n0.784285 0.474828 0.829082 P\n0.195449 0.477666 0.351124 P\n0.804551 0.522334 0.648876 P\n0.695449 0.022334 0.648876 P\n0.304551 0.977666 0.351124 P\n0.291285 0.911358 0.740557 P\n0.708715 0.088642 0.259443 P\n0.791285 0.588642 0.259443 P\n0.208715 0.411358 0.740557 P\n0.051081 0.910681 0.876092 P\n0.948919 0.089319 0.123908 P\n0.551081 0.589319 0.123908 P\n0.448919 0.410681 0.876092 P\n0.254086 0.148883 0.612574 N\n0.745914 0.851117 0.387426 N\n0.754086 0.351117 0.387426 N\n0.245914 0.648883 0.612574 N\n0.327960 0.188907 0.390570 N\n0.672040 0.811093 0.609430 N\n0.827960 0.311093 0.609430 N\n0.172040 0.688907 0.390570 N\n0.868679 0.898511 0.865722 N\n0.131321 0.101489 0.134278 N\n0.368679 0.601489 0.134278 N\n0.631321 0.398511 0.865722 N\n0.143679 0.933401 0.789512 N\n0.856321 0.066599 0.210488 N\n0.643679 0.566599 0.210488 N\n0.356321 0.433401 0.789512 N\n0.143549 0.178737 0.575305 N\n0.856451 0.821263 0.424695 N\n0.643549 0.321263 0.424695 N\n0.356451 0.678737 0.575305 N\n0.701137 0.285471 0.620945 N\n0.298863 0.714529 0.379055 N\n0.201137 0.214529 0.379055 N\n0.798863 0.785471 0.620945 N\n0.218092 0.422289 0.444132 N\n0.781908 0.577711 0.555868 N\n0.718092 0.077711 0.555868 N\n0.281908 0.922289 0.444132 N\n0.154903 0.164058 0.854222 N\n0.845097 0.835942 0.145778 N\n0.654903 0.335942 0.145778 N\n0.345097 0.664058 0.854222 N\n0.141703 0.895466 0.959415 N\n0.858297 0.104534 0.040585 N\n0.641703 0.604534 0.040585 N\n0.358297 0.395466 0.959415 N\n0.660473 0.952883 0.741692 N\n0.339527 0.047117 0.258308 N\n0.160473 0.547117 0.258308 N\n0.839527 0.452883 0.741692 N\n0.562469 0.914827 0.894340 N\n0.437531 0.085173 0.105660 N\n0.062469 0.585173 0.105660 N\n0.937531 0.414827 0.894340 N\n0.266215 0.175113 0.885511 N\n0.733785 0.824887 0.114489 N\n0.766215 0.324887 0.114489 N\n0.233785 0.675113 0.885511 N\n0.266005 0.891918 0.661891 O\n0.733995 0.108082 0.338109 O\n0.766005 0.608082 0.338109 O\n0.233995 0.391918 0.661891 O\n0.729353 0.087475 0.816934 O\n0.270647 0.912525 0.183066 O\n0.229353 0.412525 0.183066 O\n0.770647 0.587475 0.816934 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"P",
"N",
"O"
],
"chemical_system": "N-O-P",
"density": 1.1736889169674078,
"density_atomic": 0.03927045387869869,
"volume": 1833.4394662816633,
"volume_molar": 15.335042417899238,
"formula_full": "P16 N48 O8",
"formula_reduced": "P2N6O",
"formula_anonymous": "AB2C6",
"energy": -520.7310651399999,
"energy_per_atom": -7.232375904722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -497.90706514,
"band_gap": 0.5706000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.009961,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.574000Z",
"spacegroup": 14
},
{
"id": "mp-542837",
"created_at": "2022-09-04T14:48:12.580348Z",
"structure_string": "Ba8 W8 O32\n1.0\n7.290198 0.000000 0.000000\n0.000000 7.632048 0.000000\n0.000000 6.617904 13.462404\nBa W O\n8 8 32\ndirect\n0.840767 0.997217 0.660009 Ba\n0.340767 0.002783 0.839991 Ba\n0.159233 0.002783 0.339991 Ba\n0.659233 0.997217 0.160009 Ba\n0.564193 0.491070 0.648626 Ba\n0.064193 0.508930 0.851374 Ba\n0.435807 0.508930 0.351374 Ba\n0.935807 0.491070 0.148626 Ba\n0.340392 0.013009 0.577823 W\n0.840392 0.986991 0.922177 W\n0.659608 0.986991 0.422177 W\n0.159608 0.013009 0.077823 W\n0.050602 0.583711 0.579030 W\n0.550602 0.416289 0.920970 W\n0.949398 0.416289 0.420970 W\n0.449398 0.583711 0.079030 W\n0.477309 0.181139 0.608632 O\n0.977309 0.818861 0.891368 O\n0.522691 0.818861 0.391368 O\n0.022691 0.181139 0.108632 O\n0.912950 0.621292 0.672211 O\n0.412950 0.378708 0.827789 O\n0.087050 0.378708 0.327789 O\n0.587050 0.621292 0.172211 O\n0.865284 0.417981 0.555080 O\n0.365284 0.582019 0.944920 O\n0.134716 0.582019 0.444920 O\n0.634716 0.417981 0.055080 O\n0.249135 0.864507 0.704494 O\n0.749135 0.135493 0.795506 O\n0.750865 0.135493 0.295506 O\n0.250865 0.864507 0.204494 O\n0.223813 0.790028 0.544508 O\n0.723813 0.209972 0.955492 O\n0.776187 0.209972 0.455492 O\n0.276187 0.790028 0.044508 O\n0.191839 0.387551 0.664720 O\n0.691839 0.612449 0.835280 O\n0.808161 0.612449 0.335280 O\n0.308161 0.387551 0.164720 O\n0.130273 0.168322 0.525373 O\n0.630273 0.831678 0.974627 O\n0.869727 0.831678 0.474627 O\n0.369727 0.168322 0.025373 O\n0.572990 0.873098 0.575459 O\n0.072990 0.126902 0.924541 O\n0.427010 0.126902 0.424541 O\n0.927010 0.873098 0.075459 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ba",
"W",
"O"
],
"chemical_system": "Ba-O-W",
"density": 6.830970550048077,
"density_atomic": 0.06408231627831877,
"volume": 749.0365952368053,
"volume_molar": 9.397507939389973,
"formula_full": "Ba8 W8 O32",
"formula_reduced": "BaWO4",
"formula_anonymous": "ABC4",
"energy": -407.86859939,
"energy_per_atom": -8.497262487291666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -350.38059939,
"band_gap": 3.4079000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.898000Z",
"spacegroup": 14
},
{
"id": "mp-21410",
"created_at": "2022-09-04T14:48:12.873701Z",
"structure_string": "Fe4 S4\n1.0\n3.322012 0.000000 0.000000\n0.000000 5.176552 0.000000\n0.000000 0.000000 5.569058\nFe S\n4 4\ndirect\n0.750000 0.984285 0.203209 Fe\n0.250000 0.015715 0.796791 Fe\n0.750000 0.484285 0.296791 Fe\n0.250000 0.515715 0.703209 Fe\n0.750000 0.784694 0.582249 S\n0.250000 0.215306 0.417751 S\n0.750000 0.284694 0.917751 S\n0.250000 0.715306 0.082249 S\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Fe",
"S"
],
"chemical_system": "Fe-S",
"density": 6.0971074681218616,
"density_atomic": 0.08353461361521078,
"volume": 95.76868382788909,
"volume_molar": 7.209156180143546,
"formula_full": "Fe4 S4",
"formula_reduced": "FeS",
"formula_anonymous": "AB",
"energy": -54.65409562,
"energy_per_atom": -6.8317619525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.64209562,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:43.924000Z",
"spacegroup": 62
}
]
}