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=23",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=21",
"results": [
{
"id": "mp-1247560",
"created_at": "2022-09-04T14:46:11.078856Z",
"structure_string": "Li8 V8 P8 O32 F8\n1.0\n0.006549 6.409723 0.002210\n-0.000136 -0.000420 10.700098\n12.913357 0.000324 0.007107\nLi V P O F\n8 8 8 32 8\ndirect\n0.752256 0.261804 0.748808 Li\n0.751506 0.259745 0.249609 Li\n0.259236 0.766760 0.751339 Li\n0.247691 0.761416 0.251927 Li\n0.498548 0.510926 0.393377 Li\n0.003294 0.010292 0.105768 Li\n0.997453 0.510419 0.893355 Li\n0.503720 0.011584 0.605476 Li\n0.498869 0.011431 0.382735 V\n0.501371 0.511952 0.616513 V\n0.001825 0.010974 0.882763 V\n0.999187 0.511153 0.116248 V\n0.249978 0.261407 0.249574 V\n0.753154 0.761440 0.748976 V\n0.251151 0.261509 0.749664 V\n0.748804 0.761361 0.248994 V\n0.343358 0.261439 0.499602 P\n0.658018 0.761420 0.499254 P\n0.157029 0.261056 0.999669 P\n0.843624 0.761463 0.999205 P\n0.499035 0.511347 0.183839 P\n0.502616 0.011889 0.814928 P\n0.000262 0.510697 0.684108 P\n0.999507 0.010852 0.314993 P\n0.483945 0.141749 0.495525 O\n0.517734 0.641700 0.503356 O\n0.017445 0.141285 0.996063 O\n0.983114 0.641547 0.002972 O\n0.484361 0.380396 0.503310 O\n0.516155 0.880270 0.495887 O\n0.014911 0.379881 0.003500 O\n0.985921 0.880147 0.995653 O\n0.206824 0.270820 0.401320 O\n0.795277 0.771003 0.597185 O\n0.293327 0.271039 0.901310 O\n0.706601 0.771396 0.097383 O\n0.207533 0.251438 0.598109 O\n0.793270 0.751839 0.400544 O\n0.293420 0.251737 0.098006 O\n0.707932 0.752858 0.900662 O\n0.305491 0.527274 0.116918 O\n0.695628 0.027905 0.882012 O\n0.194794 0.527176 0.617894 O\n0.805354 0.027239 0.381521 O\n0.692836 0.495069 0.117024 O\n0.308496 0.994597 0.881315 O\n0.807497 0.493576 0.616676 O\n0.192616 0.993683 0.382147 O\n0.518398 0.626774 0.259477 O\n0.482843 0.127370 0.739375 O\n0.978703 0.625422 0.760091 O\n0.020399 0.126328 0.239494 O\n0.479348 0.396223 0.259823 O\n0.523183 0.896906 0.738770 O\n0.019515 0.395183 0.759775 O\n0.979822 0.895902 0.238999 O\n0.496201 0.876744 0.269266 F\n0.502989 0.377744 0.730289 F\n0.006130 0.876563 0.768763 F\n0.996722 0.376499 0.229817 F\n0.502175 0.145843 0.269043 F\n0.499767 0.647115 0.729791 F\n0.999389 0.145367 0.769215 F\n0.001440 0.645958 0.229696 F\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-O-P-V",
"density": 2.5776750808923645,
"density_atomic": 0.07226263631952483,
"volume": 885.6582496798235,
"volume_molar": 8.33368538254238,
"formula_full": "Li8 V8 P8 O32 F8",
"formula_reduced": "LiVPO4F",
"formula_anonymous": "ABCDE4",
"energy": -484.30732236000006,
"energy_per_atom": -7.567301911875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -445.02732236,
"band_gap": 1.9749,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9997088,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.653000Z",
"spacegroup": 7
},
{
"id": "mp-1245689",
"created_at": "2022-09-04T14:46:11.080778Z",
"structure_string": "Mn28 Sn4 N24\n1.0\n9.323675 0.000000 0.000000\n0.000000 5.393664 0.000000\n0.000000 0.000000 11.766311\nMn Sn N\n28 4 24\ndirect\n0.961766 0.806162 0.956355 Mn\n0.538234 0.693838 0.456355 Mn\n0.461766 0.693838 0.043645 Mn\n0.038234 0.806162 0.543645 Mn\n0.038234 0.193838 0.043645 Mn\n0.461766 0.306162 0.543645 Mn\n0.538234 0.306162 0.956355 Mn\n0.961766 0.193838 0.456355 Mn\n0.313242 0.866301 0.600321 Mn\n0.186758 0.633699 0.100321 Mn\n0.813242 0.633699 0.399679 Mn\n0.686758 0.866301 0.899679 Mn\n0.686758 0.133699 0.399679 Mn\n0.813242 0.366301 0.899679 Mn\n0.186758 0.366301 0.600321 Mn\n0.313242 0.133699 0.100321 Mn\n0.262997 0.601642 0.881430 Mn\n0.237003 0.898358 0.381430 Mn\n0.762997 0.898358 0.118570 Mn\n0.737003 0.601642 0.618570 Mn\n0.737003 0.398358 0.118570 Mn\n0.762997 0.101642 0.618570 Mn\n0.237003 0.101642 0.881430 Mn\n0.262997 0.398358 0.381430 Mn\n0.000000 0.224402 0.750000 Mn\n0.500000 0.275598 0.250000 Mn\n0.000000 0.775598 0.250000 Mn\n0.500000 0.724402 0.750000 Mn\n0.000000 0.703742 0.750000 Sn\n0.500000 0.796258 0.250000 Sn\n0.000000 0.296258 0.250000 Sn\n0.500000 0.203742 0.750000 Sn\n0.192341 0.355332 0.769094 N\n0.307659 0.144668 0.269094 N\n0.692341 0.144668 0.230906 N\n0.807659 0.355332 0.730906 N\n0.807659 0.644668 0.230906 N\n0.692341 0.855332 0.730906 N\n0.307659 0.855332 0.769094 N\n0.192341 0.644668 0.269094 N\n0.202703 0.645642 0.505512 N\n0.297297 0.854358 0.005511 N\n0.702703 0.854358 0.494488 N\n0.797297 0.645642 0.994488 N\n0.797297 0.354358 0.494488 N\n0.702703 0.145642 0.994488 N\n0.297297 0.145642 0.505512 N\n0.202703 0.354358 0.005511 N\n0.456878 0.629473 0.597434 N\n0.043122 0.870527 0.097434 N\n0.956878 0.870527 0.402566 N\n0.543122 0.629473 0.902566 N\n0.543122 0.370527 0.402566 N\n0.956878 0.129473 0.902566 N\n0.043122 0.129473 0.597434 N\n0.456878 0.370527 0.097434 N\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mn",
"Sn",
"N"
],
"chemical_system": "Mn-N-Sn",
"density": 6.592800947754306,
"density_atomic": 0.09464042647134072,
"volume": 591.713309924254,
"volume_molar": 6.363180074873862,
"formula_full": "Mn28 Sn4 N24",
"formula_reduced": "Mn7SnN6",
"formula_anonymous": "AB6C7",
"energy": -484.92505337000006,
"energy_per_atom": -8.659375953035715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -476.26105337,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.1301799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.967000Z",
"spacegroup": 60
},
{
"id": "mp-1208633",
"created_at": "2022-09-04T14:46:11.060857Z",
"structure_string": "Sr2 Li2 P2 O8\n1.0\n-2.541863 -4.402635 0.000000\n-2.541863 4.402635 0.000000\n0.000000 0.000000 -8.441330\nSr Li P O\n2 2 2 8\ndirect\n0.000000 0.000000 0.983109 Sr\n0.000000 0.000000 0.483109 Sr\n0.666667 0.333333 0.174801 Li\n0.333333 0.666667 0.674801 Li\n0.666667 0.333333 0.771222 P\n0.333333 0.666667 0.271222 P\n0.666667 0.333333 0.954699 O\n0.333333 0.666667 0.454699 O\n0.940994 0.303217 0.714939 O\n0.362223 0.059006 0.714939 O\n0.059006 0.696783 0.214939 O\n0.696783 0.637777 0.714939 O\n0.637777 0.940994 0.214939 O\n0.303217 0.362223 0.214939 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sr",
"Li",
"P",
"O"
],
"chemical_system": "Li-O-P-Sr",
"density": 3.331630064387387,
"density_atomic": 0.07410070503128942,
"volume": 188.9320755327284,
"volume_molar": 8.12696823526459,
"formula_full": "Sr2 Li2 P2 O8",
"formula_reduced": "SrLiPO4",
"formula_anonymous": "ABCD4",
"energy": -100.7364229,
"energy_per_atom": -7.195458778571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.2404229,
"band_gap": 4.4543,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.849000Z",
"spacegroup": 173
},
{
"id": "mp-1220616",
"created_at": "2022-09-04T14:46:11.713761Z",
"structure_string": "Nd4 Si4 Pb2 Se16\n1.0\n4.731309 8.167452 0.000000\n-4.731309 8.167452 0.000000\n0.000000 5.235045 9.387564\nNd Si Pb Se\n4 4 2 16\ndirect\n0.249672 0.436929 0.251373 Nd\n0.941513 0.061790 0.247111 Nd\n0.436929 0.249672 0.751373 Nd\n0.061790 0.941513 0.747111 Nd\n0.334159 0.844628 0.978550 Si\n0.844628 0.334159 0.478550 Si\n0.655705 0.164097 0.022239 Si\n0.164097 0.655705 0.522239 Si\n0.571868 0.750184 0.250098 Pb\n0.750184 0.571868 0.750098 Pb\n0.537236 0.603197 0.072865 Se\n0.097415 0.783691 0.056930 Se\n0.275167 0.066537 0.054006 Se\n0.783691 0.097415 0.556930 Se\n0.603197 0.537236 0.572865 Se\n0.066537 0.275167 0.554006 Se\n0.429266 0.395553 0.950882 Se\n0.896915 0.217274 0.935762 Se\n0.713669 0.955400 0.929770 Se\n0.217274 0.896915 0.435762 Se\n0.395553 0.429266 0.450882 Se\n0.955400 0.713669 0.429770 Se\n0.407677 0.934110 0.733506 Se\n0.934110 0.407677 0.233506 Se\n0.582484 0.093864 0.266909 Se\n0.093864 0.582484 0.766909 Se\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Nd",
"Si",
"Pb",
"Se"
],
"chemical_system": "Nd-Pb-Se-Si",
"density": 5.4176305924940555,
"density_atomic": 0.035836248385086214,
"volume": 725.5223738995036,
"volume_molar": 16.804607154431388,
"formula_full": "Nd4 Si4 Pb2 Se16",
"formula_reduced": "Nd2Si2PbSe8",
"formula_anonymous": "AB2C2D8",
"energy": -138.4904163,
"energy_per_atom": -5.326554473076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.9384163,
"band_gap": 1.819,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015341,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.737000Z",
"spacegroup": 9
},
{
"id": "mp-675369",
"created_at": "2022-09-04T14:46:11.860848Z",
"structure_string": "Na2 N2 O4\n1.0\n4.998063 0.000000 0.000000\n0.000000 4.544049 0.000000\n0.000000 0.390065 5.731496\nNa N O\n2 2 4\ndirect\n0.250000 0.252016 0.398683 Na\n0.750000 0.747984 0.601317 Na\n0.250000 0.269755 0.945359 N\n0.750000 0.730245 0.054641 N\n0.384903 0.756507 0.340249 O\n0.115097 0.756507 0.340249 O\n0.615097 0.243493 0.659751 O\n0.884903 0.243493 0.659751 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"N",
"O"
],
"chemical_system": "N-Na-O",
"density": 1.7602959166079006,
"density_atomic": 0.06145783560730175,
"volume": 130.17054572370145,
"volume_molar": 9.79881686442683,
"formula_full": "Na2 N2 O4",
"formula_reduced": "NaNO2",
"formula_anonymous": "ABC2",
"energy": -33.80606743,
"energy_per_atom": -4.22575842875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.16206743,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.738000Z",
"spacegroup": 11
},
{
"id": "mp-639335",
"created_at": "2022-09-04T14:46:10.648748Z",
"structure_string": "Mn8 Sb8 Se16 Br8\n1.0\n3.925474 0.000000 0.000000\n0.000000 10.900101 0.000000\n0.000000 0.081373 27.606783\nMn Sb Se Br\n8 8 16 8\ndirect\n0.500000 0.000530 0.499162 Mn\n0.500000 0.930302 0.244423 Mn\n0.500000 0.424895 0.255835 Mn\n0.500000 0.575758 0.744119 Mn\n0.500000 0.999061 0.000363 Mn\n0.500000 0.068948 0.755586 Mn\n0.500000 0.514285 0.502540 Mn\n0.500000 0.499830 0.999777 Mn\n0.500000 0.352290 0.144084 Sb\n0.000000 0.173075 0.397739 Sb\n0.500000 0.145269 0.643643 Sb\n0.000000 0.825285 0.602991 Sb\n0.000000 0.328130 0.896673 Sb\n0.500000 0.853930 0.355898 Sb\n0.000000 0.671807 0.102972 Sb\n0.500000 0.647910 0.855831 Sb\n0.500000 0.730576 0.035652 Se\n0.000000 0.722407 0.790758 Se\n0.000000 0.217637 0.708632 Se\n0.500000 0.229540 0.464548 Se\n0.500000 0.766365 0.535353 Se\n0.500000 0.426658 0.818745 Se\n0.000000 0.948337 0.434061 Se\n0.000000 0.048751 0.565702 Se\n0.500000 0.573603 0.180923 Se\n0.000000 0.551436 0.933521 Se\n0.500000 0.269597 0.963928 Se\n0.000000 0.780964 0.291039 Se\n0.500000 0.922534 0.680399 Se\n0.500000 0.076300 0.319238 Se\n0.000000 0.277887 0.209049 Se\n0.000000 0.448782 0.065839 Se\n0.500000 0.416453 0.578722 Br\n0.000000 0.945420 0.182923 Br\n0.000000 0.054559 0.816981 Br\n0.500000 0.580190 0.421896 Br\n0.000000 0.555505 0.682988 Br\n0.500000 0.082936 0.078512 Br\n0.500000 0.918216 0.921992 Br\n0.000000 0.444044 0.316963 Br\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Mn",
"Sb",
"Se",
"Br"
],
"chemical_system": "Br-Mn-Sb-Se",
"density": 4.661742573496187,
"density_atomic": 0.03386269839301351,
"volume": 1181.2407722431456,
"volume_molar": 17.783995504748308,
"formula_full": "Mn8 Sb8 Se16 Br8",
"formula_reduced": "MnSbSe2Br",
"formula_anonymous": "ABCD2",
"energy": -200.62130519,
"energy_per_atom": -5.01553262975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.79730519,
"band_gap": 0.1832000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9999674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.723000Z",
"spacegroup": 6
},
{
"id": "mp-1042392",
"created_at": "2022-09-04T14:46:11.885359Z",
"structure_string": "Mg8 Bi8 Sb8 O40\n1.0\n5.230606 0.000000 0.000000\n0.000000 10.358259 0.000000\n0.000000 0.000000 16.094116\nMg Bi Sb O\n8 8 8 40\ndirect\n0.533664 0.382530 0.560843 Mg\n0.033664 0.117470 0.560843 Mg\n0.033664 0.617470 0.939157 Mg\n0.966336 0.382530 0.060843 Mg\n0.466336 0.117470 0.060843 Mg\n0.966336 0.882530 0.439157 Mg\n0.466336 0.617470 0.439157 Mg\n0.533664 0.882530 0.939157 Mg\n0.013418 0.859906 0.775779 Bi\n0.986582 0.140094 0.224221 Bi\n0.486582 0.359906 0.224221 Bi\n0.986582 0.640094 0.275779 Bi\n0.513418 0.140094 0.724221 Bi\n0.513418 0.640094 0.775779 Bi\n0.486582 0.859906 0.275779 Bi\n0.013418 0.359906 0.724221 Bi\n0.008809 0.372779 0.415950 Sb\n0.491191 0.872779 0.584050 Sb\n0.991191 0.627221 0.584050 Sb\n0.508809 0.127221 0.415950 Sb\n0.991191 0.127221 0.915950 Sb\n0.008809 0.872779 0.084050 Sb\n0.491191 0.372779 0.915950 Sb\n0.508809 0.627221 0.084050 Sb\n0.872089 0.322319 0.307686 O\n0.248149 0.019297 0.965956 O\n0.251851 0.519297 0.034044 O\n0.325952 0.782632 0.852743 O\n0.174048 0.282632 0.147257 O\n0.872089 0.822319 0.192314 O\n0.174048 0.782632 0.352743 O\n0.627911 0.822319 0.692314 O\n0.248149 0.519297 0.534044 O\n0.127911 0.677681 0.692314 O\n0.627911 0.322319 0.807686 O\n0.799938 0.220527 0.469948 O\n0.748149 0.980703 0.534044 O\n0.674048 0.717368 0.352743 O\n0.228376 0.004049 0.135890 O\n0.748149 0.480703 0.965956 O\n0.127911 0.177681 0.807686 O\n0.825952 0.217368 0.647257 O\n0.299938 0.779473 0.030052 O\n0.251851 0.019297 0.465956 O\n0.200062 0.779473 0.530052 O\n0.771624 0.995951 0.864110 O\n0.674048 0.217368 0.147257 O\n0.728376 0.995951 0.364110 O\n0.200062 0.279473 0.969948 O\n0.299938 0.279473 0.469948 O\n0.751851 0.480703 0.465956 O\n0.751851 0.980703 0.034044 O\n0.728376 0.495951 0.135890 O\n0.700062 0.720527 0.530052 O\n0.700062 0.220527 0.969948 O\n0.799938 0.720527 0.030052 O\n0.771624 0.495951 0.635890 O\n0.825952 0.717368 0.852743 O\n0.325952 0.282632 0.647257 O\n0.228376 0.504049 0.364110 O\n0.271624 0.504049 0.864110 O\n0.372089 0.177681 0.307686 O\n0.271624 0.004049 0.635890 O\n0.372089 0.677681 0.192314 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Bi",
"Sb",
"O"
],
"chemical_system": "Bi-Mg-O-Sb",
"density": 6.627729417899404,
"density_atomic": 0.07339628410945911,
"volume": 871.9787490134239,
"volume_molar": 8.204966822324296,
"formula_full": "Mg8 Bi8 Sb8 O40",
"formula_reduced": "MgBiSbO5",
"formula_anonymous": "ABCD5",
"energy": -407.13341514,
"energy_per_atom": -6.3614596115625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.65341514,
"band_gap": 1.3769,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018415,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.037000Z",
"spacegroup": 61
},
{
"id": "mp-764934",
"created_at": "2022-09-04T14:46:12.038445Z",
"structure_string": "Na4 Ni8 O16\n1.0\n4.871453 0.000000 0.000000\n0.000000 5.771138 0.000000\n0.000000 5.694472 11.260849\nNa Ni O\n4 8 16\ndirect\n0.514228 0.000239 0.249881 Na\n0.857633 0.499665 0.750354 Na\n0.142367 0.499665 0.250354 Na\n0.485772 0.000239 0.749881 Na\n0.500681 0.749488 0.003459 Ni\n0.497371 0.250677 0.996499 Ni\n0.502629 0.250677 0.496499 Ni\n0.499319 0.749488 0.503459 Ni\n0.999127 0.500317 0.999939 Ni\n0.999141 0.999765 0.999935 Ni\n0.000873 0.500317 0.499939 Ni\n0.000859 0.999765 0.499935 Ni\n0.669820 0.398544 0.588884 O\n0.677393 0.090482 0.906976 O\n0.674470 0.924844 0.590431 O\n0.674418 0.590973 0.908697 O\n0.832934 0.672457 0.087937 O\n0.831767 0.329482 0.411560 O\n0.821012 0.150814 0.086131 O\n0.817919 0.852563 0.413528 O\n0.178988 0.150814 0.586131 O\n0.182081 0.852563 0.913528 O\n0.167066 0.672457 0.587937 O\n0.168233 0.329482 0.911560 O\n0.325582 0.590973 0.408697 O\n0.322607 0.090482 0.406976 O\n0.325530 0.924844 0.090431 O\n0.330180 0.398544 0.088884 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 4.287893424669009,
"density_atomic": 0.08844370356092783,
"volume": 316.58556655433506,
"volume_molar": 6.809010158480549,
"formula_full": "Na4 Ni8 O16",
"formula_reduced": "Na(NiO2)2",
"formula_anonymous": "AB2C4",
"energy": -162.15697382,
"energy_per_atom": -5.791320493571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.83697382,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.000348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.867000Z",
"spacegroup": 13
},
{
"id": "mp-1105091",
"created_at": "2022-09-04T14:46:12.053119Z",
"structure_string": "Co4 Bi4 As4 O20\n1.0\n5.093668 0.051386 -1.724860\n0.072237 0.063482 -7.737999\n-1.192475 11.328443 0.863035\nCo Bi As O\n4 4 4 20\ndirect\n0.716980 0.951563 0.316043 Co\n0.283011 0.048439 0.683957 Co\n0.217630 0.451480 0.815941 Co\n0.782350 0.548518 0.184064 Co\n0.298982 0.602110 0.363988 Bi\n0.799068 0.101950 0.864047 Bi\n0.701010 0.397892 0.636010 Bi\n0.200941 0.898058 0.135955 Bi\n0.633326 0.711730 0.899069 As\n0.133110 0.211756 0.399060 As\n0.366683 0.288266 0.100930 As\n0.866886 0.788246 0.600936 As\n0.968582 0.663900 0.907315 O\n0.468501 0.163706 0.407461 O\n0.031428 0.336083 0.092685 O\n0.531496 0.836297 0.592529 O\n0.509852 0.574804 0.799024 O\n0.009916 0.074769 0.299001 O\n0.490147 0.425198 0.200977 O\n0.990079 0.925233 0.700999 O\n0.997274 0.272061 0.774445 O\n0.497285 0.772110 0.274389 O\n0.002729 0.727928 0.225553 O\n0.502710 0.227900 0.725618 O\n0.986519 0.438232 0.356399 O\n0.486619 0.938182 0.856334 O\n0.013459 0.561771 0.643604 O\n0.513398 0.061814 0.143670 O\n0.541770 0.689692 0.036368 O\n0.041410 0.189646 0.536304 O\n0.458252 0.310319 0.963635 O\n0.958597 0.810347 0.463692 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Co",
"Bi",
"As",
"O"
],
"chemical_system": "As-Bi-Co-O",
"density": 6.301133593382898,
"density_atomic": 0.07179455851989672,
"volume": 445.7162305849643,
"volume_molar": 8.388018373747727,
"formula_full": "Co4 Bi4 As4 O20",
"formula_reduced": "CoBiAsO5",
"formula_anonymous": "ABCD5",
"energy": -214.64358054,
"energy_per_atom": -6.707611891875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.35158054,
"band_gap": 2.0761000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.115000Z",
"spacegroup": 2
},
{
"id": "mp-978495",
"created_at": "2022-09-04T14:46:12.170290Z",
"structure_string": "Si2 B2\n1.0\n1.587587 -2.749781 0.000000\n1.587587 2.749781 0.000000\n0.000000 0.000000 5.860929\nSi B\n2 2\ndirect\n0.666667 0.333333 0.856905 Si\n0.333333 0.666667 0.356905 Si\n0.666667 0.333333 0.518094 B\n0.333333 0.666667 0.018094 B\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Si",
"B"
],
"chemical_system": "B-Si",
"density": 2.524396216179016,
"density_atomic": 0.07816780097486922,
"volume": 51.171965311983016,
"volume_molar": 7.704119451864976,
"formula_full": "Si2 B2",
"formula_reduced": "SiB",
"formula_anonymous": "AB",
"energy": -22.66944935,
"energy_per_atom": -5.6673623375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.66944935,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003061,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.264000Z",
"spacegroup": 186
},
{
"id": "mp-1198289",
"created_at": "2022-09-04T14:46:11.078448Z",
"structure_string": "Mn10 As8 O40\n1.0\n0.000000 9.357955 0.000000\n-0.673940 0.000000 9.530042\n8.657580 -4.678978 -1.549909\nMn As O\n10 8 40\ndirect\n0.104357 0.250000 0.000000 Mn\n0.895643 0.750000 0.000000 Mn\n0.261168 0.695226 0.637525 Mn\n0.623642 0.804774 0.362475 Mn\n0.738832 0.304774 0.362475 Mn\n0.376358 0.195226 0.637525 Mn\n0.850322 0.613859 0.645977 Mn\n0.204345 0.886141 0.354023 Mn\n0.149678 0.386141 0.354023 Mn\n0.795655 0.113859 0.645977 Mn\n0.127737 0.897149 0.869658 As\n0.258078 0.602851 0.130342 As\n0.872263 0.102851 0.130342 As\n0.741922 0.397149 0.869658 As\n0.391615 0.147012 0.300037 As\n0.091578 0.352988 0.699963 As\n0.608385 0.852988 0.699963 As\n0.908422 0.647012 0.300037 As\n0.967046 0.775699 0.849603 O\n0.117444 0.724301 0.150397 O\n0.032954 0.224301 0.150397 O\n0.882556 0.275699 0.849603 O\n0.113713 0.820845 0.690051 O\n0.423662 0.679155 0.309949 O\n0.886287 0.179155 0.309949 O\n0.576338 0.320845 0.690051 O\n0.024269 0.054344 0.858343 O\n0.165926 0.445656 0.141657 O\n0.975731 0.945656 0.141657 O\n0.834074 0.554344 0.858343 O\n0.370937 0.976709 0.326401 O\n0.044536 0.523291 0.673599 O\n0.629063 0.023291 0.673599 O\n0.955464 0.476709 0.326401 O\n0.601066 0.169773 0.382676 O\n0.218391 0.330227 0.617324 O\n0.398934 0.830227 0.617324 O\n0.781609 0.669773 0.382676 O\n0.327932 0.258249 0.419501 O\n0.908432 0.241751 0.580499 O\n0.672068 0.741751 0.580499 O\n0.091568 0.758249 0.419501 O\n0.315358 0.200875 0.127203 O\n0.188156 0.299125 0.872797 O\n0.684642 0.799125 0.872797 O\n0.811844 0.700875 0.127203 O\n0.304581 0.916957 0.030900 O\n0.273681 0.583043 0.969100 O\n0.695419 0.083043 0.969100 O\n0.726319 0.416957 0.030900 O\n0.777406 0.951572 0.493632 O\n0.283774 0.548428 0.506368 O\n0.222594 0.048428 0.506368 O\n0.716226 0.451572 0.493632 O\n0.621321 0.318868 0.182408 O\n0.438913 0.181132 0.817592 O\n0.378679 0.681132 0.817592 O\n0.561087 0.818868 0.182408 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Mn",
"As",
"O"
],
"chemical_system": "As-Mn-O",
"density": 3.896320959952573,
"density_atomic": 0.07608324233277472,
"volume": 762.3229271212996,
"volume_molar": 7.915199951206359,
"formula_full": "Mn10 As8 O40",
"formula_reduced": "Mn5(AsO5)4",
"formula_anonymous": "A4B5C20",
"energy": -413.85385574,
"energy_per_atom": -7.1354113058620685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.69385574,
"band_gap": 0.3730999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0010765,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.325000Z",
"spacegroup": 15
},
{
"id": "mp-1210521",
"created_at": "2022-09-04T14:46:11.237087Z",
"structure_string": "Na1 Ru4 O8\n1.0\n-4.890841 4.890841 1.586085\n4.890841 -4.890841 1.586085\n4.890841 4.890841 -1.586085\nNa Ru O\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.671542 0.149961 0.821502 Ru\n0.328458 0.850039 0.178498 Ru\n0.149961 0.328458 0.478419 Ru\n0.850039 0.671542 0.521581 Ru\n0.692031 0.358499 0.050530 O\n0.307969 0.641501 0.949470 O\n0.358499 0.307969 0.666467 O\n0.641501 0.692031 0.333533 O\n0.951267 0.340668 0.291935 O\n0.048733 0.659332 0.708065 O\n0.340668 0.048733 0.389401 O\n0.659332 0.951267 0.610599 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Na",
"Ru",
"O"
],
"chemical_system": "Na-O-Ru",
"density": 6.075693195599444,
"density_atomic": 0.0856623165119361,
"volume": 151.75867907084432,
"volume_molar": 7.030093283971467,
"formula_full": "Na1 Ru4 O8",
"formula_reduced": "Na(RuO2)4",
"formula_anonymous": "AB4C8",
"energy": -96.65748691,
"energy_per_atom": -7.435191300769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.16148691,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033855,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.196000Z",
"spacegroup": 87
}
]
}