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_magnetic&page=66",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=64",
"results": [
{
"id": "mp-557309",
"created_at": "2022-09-04T14:44:13.472071Z",
"structure_string": "Na6 Li2 W2 O10\n1.0\n5.718913 0.000000 0.000000\n1.742195 5.855017 0.000000\n2.434666 1.142875 7.187553\nNa Li W O\n6 2 2 10\ndirect\n0.702542 0.048544 0.596369 Na\n0.322808 0.446201 0.386993 Na\n0.519669 0.745219 0.989478 Na\n0.677192 0.553799 0.613007 Na\n0.297458 0.951456 0.403631 Na\n0.480331 0.254781 0.010522 Na\n0.885962 0.359953 0.155181 Li\n0.114038 0.640047 0.844819 Li\n0.101383 0.159630 0.796731 W\n0.898617 0.840370 0.203269 W\n0.012087 0.228307 0.572600 O\n0.849342 0.947405 0.927643 O\n0.844899 0.421440 0.893185 O\n0.646337 0.665718 0.272241 O\n0.987913 0.771693 0.427400 O\n0.350283 0.879366 0.726076 O\n0.649717 0.120634 0.273924 O\n0.150658 0.052595 0.072357 O\n0.155101 0.578560 0.106815 O\n0.353663 0.334282 0.727759 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Na",
"Li",
"W",
"O"
],
"chemical_system": "Li-Na-O-W",
"density": 4.688267753319936,
"density_atomic": 0.08310119812373808,
"volume": 240.67041693213503,
"volume_molar": 7.246755637666023,
"formula_full": "Na6 Li2 W2 O10",
"formula_reduced": "Na3LiWO5",
"formula_anonymous": "ABC3D5",
"energy": -131.20104871,
"energy_per_atom": -6.5600524355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.45504871,
"band_gap": 3.6987,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001055,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.702000Z",
"spacegroup": 2
},
{
"id": "mp-1184548",
"created_at": "2022-09-04T14:44:13.499678Z",
"structure_string": "H2 Pd2\n1.0\n1.484068 -2.570481 0.000000\n1.484068 2.570481 0.000000\n0.000000 0.000000 5.040799\nH Pd\n2 2\ndirect\n0.666667 0.333333 0.506866 H\n0.333333 0.666667 0.006866 H\n0.666667 0.333333 0.868135 Pd\n0.333333 0.666667 0.368135 Pd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"H",
"Pd"
],
"chemical_system": "H-Pd",
"density": 9.276812227294194,
"density_atomic": 0.10400696328378062,
"volume": 38.45896345503417,
"volume_molar": 5.790132285247793,
"formula_full": "H2 Pd2",
"formula_reduced": "HPd",
"formula_anonymous": "AB",
"energy": -17.47744839,
"energy_per_atom": -4.3693620975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.47744839,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.4e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.188000Z",
"spacegroup": 186
},
{
"id": "mp-1217024",
"created_at": "2022-09-04T14:44:13.508119Z",
"structure_string": "Ti6 Pt1 Au1\n1.0\n5.077189 0.000000 0.000000\n0.000000 5.077189 0.000000\n0.000000 0.000000 5.077189\nTi Pt Au\n6 1 1\ndirect\n0.000000 0.500000 0.753602 Ti\n0.500000 0.246398 0.000000 Ti\n0.753602 0.000000 0.500000 Ti\n0.000000 0.500000 0.246398 Ti\n0.500000 0.753602 0.000000 Ti\n0.246398 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Au\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ti",
"Pt",
"Au"
],
"chemical_system": "Au-Pt-Ti",
"density": 8.61807750928742,
"density_atomic": 0.0611251581259216,
"volume": 130.8790070288163,
"volume_molar": 9.852147535707013,
"formula_full": "Ti6 Pt1 Au1",
"formula_reduced": "Ti6PtAu",
"formula_anonymous": "ABC6",
"energy": -60.69074253,
"energy_per_atom": -7.58634281625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.69074253,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0156442,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.894000Z",
"spacegroup": 200
},
{
"id": "mp-1195381",
"created_at": "2022-09-04T14:44:13.533237Z",
"structure_string": "Zn6 Te4 P4 Pb4 O28\n1.0\n8.067224 0.000000 0.000000\n0.000000 5.351556 0.000000\n0.000000 0.016095 15.461312\nZn Te P Pb O\n6 4 4 4 28\ndirect\n0.609637 0.009469 0.385022 Zn\n0.109637 0.990531 0.114978 Zn\n0.390363 0.990531 0.614978 Zn\n0.890363 0.009469 0.885022 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.722464 0.483962 0.511542 Te\n0.222464 0.516038 0.988458 Te\n0.277536 0.516038 0.488458 Te\n0.777536 0.483962 0.011542 Te\n0.738141 0.036326 0.192160 P\n0.238141 0.963674 0.307840 P\n0.261859 0.963674 0.807840 P\n0.761859 0.036326 0.692160 P\n0.939846 0.496762 0.301562 Pb\n0.439846 0.503238 0.198438 Pb\n0.060154 0.503238 0.698438 Pb\n0.560154 0.496762 0.801562 Pb\n0.696850 0.184956 0.277984 O\n0.196850 0.815044 0.222016 O\n0.303150 0.815044 0.722016 O\n0.803150 0.184956 0.777984 O\n0.747869 0.752035 0.210527 O\n0.247869 0.247965 0.289473 O\n0.252131 0.247965 0.789473 O\n0.752131 0.752035 0.710527 O\n0.599283 0.094807 0.125828 O\n0.099283 0.905193 0.374172 O\n0.400717 0.905193 0.874172 O\n0.900717 0.094807 0.625828 O\n0.405838 0.850811 0.339696 O\n0.905838 0.149189 0.160304 O\n0.594162 0.149189 0.660304 O\n0.094162 0.850811 0.839696 O\n0.889504 0.292116 0.449913 O\n0.389504 0.707884 0.050087 O\n0.110496 0.707884 0.550087 O\n0.610496 0.292116 0.949913 O\n0.547309 0.293666 0.459529 O\n0.047309 0.706334 0.040471 O\n0.452691 0.706334 0.540471 O\n0.952691 0.293666 0.959529 O\n0.760090 0.748152 0.429262 O\n0.260090 0.251848 0.070738 O\n0.239910 0.251848 0.570738 O\n0.739910 0.748152 0.929262 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Zn",
"Te",
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb-Te-Zn",
"density": 5.73050452120981,
"density_atomic": 0.06891397440360546,
"volume": 667.4988693961229,
"volume_molar": 8.738635105748497,
"formula_full": "Zn6 Te4 P4 Pb4 O28",
"formula_reduced": "Zn3Te2P2(PbO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -289.37489328,
"energy_per_atom": -6.290758549565217,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.13889328,
"band_gap": 2.9945000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022968,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.638000Z",
"spacegroup": 14
},
{
"id": "mp-1187189",
"created_at": "2022-09-04T14:44:49.680315Z",
"structure_string": "Ta1 Ag1 O3\n1.0\n3.999370 0.000000 0.000000\n0.000000 3.999370 0.000000\n0.000000 0.000000 3.999370\nTa Ag O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ta",
"Ag",
"O"
],
"chemical_system": "Ag-O-Ta",
"density": 8.743087804133681,
"density_atomic": 0.07816192569348275,
"volume": 63.96976476254995,
"volume_molar": 7.704698555683276,
"formula_full": "Ta1 Ag1 O3",
"formula_reduced": "TaAgO3",
"formula_anonymous": "ABC3",
"energy": -41.51516802,
"energy_per_atom": -8.303033604,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.45416802,
"band_gap": 1.7306000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.338000Z",
"spacegroup": 221
},
{
"id": "mp-1201420",
"created_at": "2022-09-04T14:44:13.443104Z",
"structure_string": "Rb6 Y3 N15 O45\n1.0\n5.674594 -9.828686 0.000000\n5.674594 9.828686 0.000000\n0.000000 0.000000 9.476222\nRb Y N O\n6 3 15 45\ndirect\n0.871365 0.666495 0.372499 Rb\n0.333505 0.204870 0.705832 Rb\n0.795130 0.128635 0.039165 Rb\n0.606268 0.939516 0.539773 Rb\n0.060484 0.666751 0.873107 Rb\n0.333249 0.393732 0.206440 Rb\n0.332492 0.993240 0.204674 Y\n0.006760 0.339252 0.538007 Y\n0.660748 0.667508 0.871341 Y\n0.661818 0.414210 0.937656 N\n0.585790 0.247607 0.270990 N\n0.752393 0.338182 0.604323 N\n0.080927 0.996214 0.138721 N\n0.003786 0.084712 0.472054 N\n0.915288 0.919073 0.805387 N\n0.230722 0.921053 0.494912 N\n0.078947 0.309669 0.828245 N\n0.690331 0.769278 0.161578 N\n0.588948 0.564555 0.581149 N\n0.435445 0.024394 0.914483 N\n0.975606 0.411052 0.247816 N\n0.332899 0.743493 0.200524 N\n0.256507 0.589407 0.533858 N\n0.410593 0.667101 0.867191 N\n0.866275 0.449755 0.613817 O\n0.550245 0.416521 0.947151 O\n0.583479 0.133725 0.280484 O\n0.471870 0.239173 0.234929 O\n0.760827 0.232697 0.568263 O\n0.767303 0.528130 0.901596 O\n0.689184 0.358060 0.292636 O\n0.641940 0.331124 0.625969 O\n0.668876 0.310816 0.959303 O\n0.084303 0.885181 0.129919 O\n0.114819 0.199123 0.463253 O\n0.800877 0.915697 0.796586 O\n0.193540 0.101853 0.176742 O\n0.898147 0.091687 0.510076 O\n0.908313 0.806460 0.843409 O\n0.025059 0.022819 0.780886 O\n0.977181 0.002240 0.114219 O\n0.997760 0.974941 0.447553 O\n0.173067 0.839319 0.391383 O\n0.160681 0.333749 0.724716 O\n0.666251 0.826933 0.058050 O\n0.338369 0.035068 0.462407 O\n0.964932 0.303301 0.795740 O\n0.696699 0.661631 0.129074 O\n0.187083 0.894792 0.616606 O\n0.105208 0.292291 0.949940 O\n0.707709 0.812917 0.283273 O\n0.702874 0.672455 0.613338 O\n0.327545 0.030419 0.946671 O\n0.969581 0.297126 0.280005 O\n0.506359 0.508260 0.684288 O\n0.491740 0.998099 0.017622 O\n0.001901 0.493641 0.350955 O\n0.563554 0.519337 0.459951 O\n0.480663 0.044218 0.793284 O\n0.955782 0.436446 0.126617 O\n0.515735 0.754481 0.797286 O\n0.245519 0.761254 0.130619 O\n0.238746 0.484265 0.463953 O\n0.153891 0.573004 0.607217 O\n0.426996 0.580886 0.940551 O\n0.419114 0.846109 0.273884 O\n0.333717 0.635900 0.196893 O\n0.364100 0.697818 0.530227 O\n0.302182 0.666283 0.863560 O\n",
"nsites": 69,
"nelements": 4,
"elements": [
"Rb",
"Y",
"N",
"O"
],
"chemical_system": "N-O-Rb-Y",
"density": 2.6856386792155855,
"density_atomic": 0.06527601196974402,
"volume": 1057.0498705095845,
"volume_molar": 9.225656681954336,
"formula_full": "Rb6 Y3 N15 O45",
"formula_reduced": "Rb2Y(NO3)5",
"formula_anonymous": "AB2C5D15",
"energy": -474.02210374,
"energy_per_atom": -6.869885561449275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -443.10710374,
"band_gap": 3.3079,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001752,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.409000Z",
"spacegroup": 144
},
{
"id": "mp-1103677",
"created_at": "2022-09-04T14:44:13.520390Z",
"structure_string": "Tb3 Ga9 Pt2\n1.0\n-2.143317 4.804623 6.276531\n2.143317 -4.804623 6.276531\n2.143317 4.804623 -6.276531\nTb Ga Pt\n3 9 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.304040 0.304040 0.000000 Tb\n0.695960 0.695960 0.000000 Tb\n0.500000 0.000000 0.500000 Ga\n0.975770 0.343982 0.631789 Ga\n0.024230 0.656018 0.368211 Ga\n0.712193 0.343982 0.368211 Ga\n0.287807 0.656018 0.631789 Ga\n0.857550 0.139031 0.718519 Ga\n0.142450 0.860969 0.281481 Ga\n0.420512 0.139031 0.281481 Ga\n0.579488 0.860969 0.718519 Ga\n0.308108 0.500000 0.808108 Pt\n0.691892 0.500000 0.191892 Pt\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Tb",
"Ga",
"Pt"
],
"chemical_system": "Ga-Pt-Tb",
"density": 9.598544836505932,
"density_atomic": 0.05415052126546394,
"volume": 258.53860078959025,
"volume_molar": 11.121113184631142,
"formula_full": "Tb3 Ga9 Pt2",
"formula_reduced": "Tb3Ga9Pt2",
"formula_anonymous": "A2B3C9",
"energy": -62.7736139,
"energy_per_atom": -4.483829564285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.7736139,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002015,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.481000Z",
"spacegroup": 71
},
{
"id": "mp-1203730",
"created_at": "2022-09-04T14:44:13.531422Z",
"structure_string": "In2 Si8 H78 C28 O2\n1.0\n9.927239 0.000000 0.000000\n4.897490 11.425524 0.000000\n4.480102 1.456055 11.983320\nIn Si H C O\n2 8 78 28 2\ndirect\n0.484895 0.007641 0.638901 In\n0.515105 0.992359 0.361099 In\n0.316824 0.826047 0.842571 Si\n0.683176 0.173953 0.157429 Si\n0.677586 0.772947 0.794620 Si\n0.322414 0.227053 0.205380 Si\n0.254806 0.287832 0.707247 Si\n0.745194 0.712168 0.292753 Si\n0.620833 0.227631 0.630039 Si\n0.379167 0.772369 0.369961 Si\n0.262649 0.004686 0.554317 H\n0.737351 0.995314 0.445683 H\n0.531068 0.777459 0.675869 H\n0.468932 0.222541 0.324131 H\n0.134168 0.989864 0.744050 H\n0.865832 0.010136 0.255950 H\n0.171022 0.848543 0.709019 H\n0.828978 0.151457 0.290981 H\n0.046891 0.892254 0.840420 H\n0.953109 0.107746 0.159580 H\n0.341721 0.850015 0.021802 H\n0.658279 0.149985 0.978198 H\n0.265534 0.990690 0.950065 H\n0.734466 0.009310 0.049935 H\n0.147867 0.903332 0.021950 H\n0.852133 0.096668 0.978050 H\n0.204347 0.667972 0.932071 H\n0.795653 0.332028 0.067929 H\n0.371433 0.615840 0.821662 H\n0.628567 0.384160 0.178338 H\n0.386986 0.624208 0.952392 H\n0.613014 0.375792 0.047608 H\n0.860132 0.839242 0.620592 H\n0.139868 0.160758 0.379408 H\n0.956874 0.728315 0.711536 H\n0.043126 0.271685 0.288464 H\n0.880094 0.689893 0.625514 H\n0.119906 0.310107 0.374486 H\n0.710126 0.558038 0.820790 H\n0.289874 0.441962 0.179210 H\n0.808088 0.586436 0.897772 H\n0.191912 0.413564 0.102228 H\n0.607920 0.618057 0.949151 H\n0.392080 0.381943 0.050849 H\n0.575499 0.870455 0.969719 H\n0.424501 0.129545 0.030281 H\n0.777498 0.828323 0.917467 H\n0.222502 0.171677 0.082533 H\n0.660216 0.958639 0.856016 H\n0.339784 0.041361 0.143984 H\n0.455266 0.139859 0.782388 H\n0.544734 0.860141 0.217612 H\n0.095653 0.409159 0.581192 H\n0.904347 0.590841 0.418808 H\n0.288035 0.401926 0.515708 H\n0.711965 0.598074 0.484292 H\n0.233119 0.279694 0.521677 H\n0.766881 0.720306 0.478323 H\n0.094953 0.156475 0.758388 H\n0.905047 0.843525 0.241612 H\n0.116659 0.184394 0.879711 H\n0.883341 0.815606 0.120289 H\n0.989297 0.294993 0.808820 H\n0.010703 0.705007 0.191180 H\n0.245091 0.386400 0.860731 H\n0.754909 0.613600 0.139269 H\n0.293150 0.469722 0.729018 H\n0.706850 0.530278 0.270982 H\n0.102181 0.473181 0.792197 H\n0.897819 0.526819 0.207803 H\n0.614841 0.253517 0.431600 H\n0.385159 0.746483 0.568400 H\n0.529916 0.390922 0.485873 H\n0.470084 0.609078 0.514127 H\n0.732012 0.324311 0.444721 H\n0.267988 0.675689 0.555279 H\n0.902279 0.140782 0.585716 H\n0.097721 0.859218 0.414284 H\n0.818976 0.056965 0.704857 H\n0.181024 0.943035 0.295143 H\n0.832679 0.036530 0.569267 H\n0.167321 0.963470 0.430733 H\n0.528215 0.417508 0.713677 H\n0.471785 0.582492 0.286323 H\n0.612241 0.294912 0.802461 H\n0.387759 0.705088 0.197539 H\n0.729934 0.349968 0.679840 H\n0.270066 0.650032 0.320160 H\n0.504116 0.833496 0.740569 C\n0.495884 0.166504 0.259431 C\n0.153455 0.896480 0.776833 C\n0.846545 0.103520 0.223167 C\n0.263647 0.900101 0.970182 C\n0.736353 0.099899 0.029818 C\n0.321486 0.668914 0.891601 C\n0.678514 0.331086 0.108399 C\n0.859829 0.757145 0.676472 C\n0.140171 0.242855 0.323528 C\n0.701958 0.619976 0.872881 C\n0.298042 0.380024 0.127119 C\n0.670588 0.867302 0.893110 C\n0.329412 0.132698 0.106890 C\n0.452718 0.173794 0.694843 C\n0.547282 0.826206 0.305157 C\n0.215401 0.350101 0.567910 C\n0.784599 0.649899 0.432090 C\n0.101150 0.223786 0.796622 C\n0.898850 0.776214 0.203378 C\n0.222519 0.415652 0.778818 C\n0.777481 0.584348 0.221182 C\n0.624280 0.306137 0.484557 C\n0.375720 0.693863 0.515443 C\n0.809963 0.103059 0.621843 C\n0.190037 0.896941 0.378157 C\n0.621318 0.332474 0.714772 C\n0.378682 0.667526 0.285228 C\n0.347729 0.034300 0.525352 O\n0.652271 0.965700 0.474648 O\n",
"nsites": 118,
"nelements": 5,
"elements": [
"In",
"Si",
"H",
"C",
"O"
],
"chemical_system": "C-H-In-O-Si",
"density": 1.1010491253375017,
"density_atomic": 0.08681609471609232,
"volume": 1359.1949786025955,
"volume_molar": 6.936663967313574,
"formula_full": "In2 Si8 H78 C28 O2",
"formula_reduced": "InSi4H39C14O",
"formula_anonymous": "ABC4D14E39",
"energy": -610.29258554,
"energy_per_atom": -5.171971063898305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -608.91858554,
"band_gap": 3.6954,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2292773,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.809000Z",
"spacegroup": 2
},
{
"id": "mp-768798",
"created_at": "2022-09-04T14:44:13.535662Z",
"structure_string": "Li12 Bi8 B12 O36\n1.0\n14.149037 0.000000 0.000000\n0.000000 5.882163 0.000000\n0.000000 3.680273 8.732187\nLi Bi B O\n12 8 12 36\ndirect\n0.664997 0.419460 0.505674 Li\n0.714875 0.563546 0.715633 Li\n0.214875 0.436454 0.784367 Li\n0.611646 0.939520 0.705160 Li\n0.111646 0.060480 0.794840 Li\n0.835003 0.419460 0.005674 Li\n0.164997 0.580540 0.994326 Li\n0.888354 0.939520 0.205160 Li\n0.388354 0.060480 0.294840 Li\n0.785125 0.563546 0.215633 Li\n0.285125 0.436454 0.284367 Li\n0.335003 0.580540 0.494326 Li\n0.991803 0.650322 0.654624 Bi\n0.338641 0.950045 0.690630 Bi\n0.491803 0.349678 0.845376 Bi\n0.838641 0.049955 0.809370 Bi\n0.161359 0.950045 0.190630 Bi\n0.508197 0.650322 0.154624 Bi\n0.661359 0.049955 0.309370 Bi\n0.008197 0.349678 0.345376 Bi\n0.178607 0.888730 0.517017 B\n0.516884 0.733888 0.519656 B\n0.164126 0.387385 0.530077 B\n0.016884 0.266112 0.980344 B\n0.678607 0.111270 0.982983 B\n0.335874 0.387385 0.030077 B\n0.664126 0.612615 0.969923 B\n0.321393 0.888730 0.017017 B\n0.983116 0.733888 0.019656 B\n0.835874 0.612615 0.469923 B\n0.483116 0.266112 0.480344 B\n0.821393 0.111270 0.482983 B\n0.605047 0.684327 0.585353 O\n0.435841 0.658524 0.610849 O\n0.169056 0.797237 0.674491 O\n0.073538 0.338850 0.594167 O\n0.832314 0.512651 0.628924 O\n0.734941 0.093580 0.553959 O\n0.903354 0.043977 0.574002 O\n0.243470 0.330036 0.621575 O\n0.492539 0.139786 0.637617 O\n0.332314 0.487349 0.871076 O\n0.669056 0.202763 0.825509 O\n0.935841 0.341476 0.889151 O\n0.105047 0.315673 0.914647 O\n0.992539 0.860214 0.862383 O\n0.743470 0.669964 0.878425 O\n0.403354 0.956023 0.925998 O\n0.234941 0.906420 0.946041 O\n0.573538 0.661150 0.905833 O\n0.426462 0.338850 0.094167 O\n0.765059 0.093580 0.053959 O\n0.596646 0.043977 0.074002 O\n0.256530 0.330036 0.121575 O\n0.007461 0.139786 0.137617 O\n0.894953 0.684327 0.085353 O\n0.064159 0.658524 0.110849 O\n0.330944 0.797237 0.174491 O\n0.667686 0.512651 0.128924 O\n0.507461 0.860214 0.362383 O\n0.756530 0.669964 0.378425 O\n0.096646 0.956023 0.425998 O\n0.265059 0.906420 0.446041 O\n0.167686 0.487349 0.371076 O\n0.926462 0.661150 0.405833 O\n0.830944 0.202763 0.325509 O\n0.564159 0.341476 0.389151 O\n0.394953 0.315673 0.414647 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Li",
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-Li-O",
"density": 5.622720534669275,
"density_atomic": 0.09356683685243497,
"volume": 726.753220344975,
"volume_molar": 6.436191456912846,
"formula_full": "Li12 Bi8 B12 O36",
"formula_reduced": "Li3Bi2(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -474.65873849,
"energy_per_atom": -6.9802755660294125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.92673849,
"band_gap": 3.2060000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.599000Z",
"spacegroup": 14
},
{
"id": "mp-1027615",
"created_at": "2022-09-04T14:44:11.642579Z",
"structure_string": "Te4 Mo2 W2 S4\n1.0\n1.682399 -2.914000 0.000000\n1.682399 2.914000 0.000000\n0.000000 0.000000 39.782192\nTe Mo W S\n4 2 2 4\ndirect\n0.000000 0.000000 0.706992 Te\n0.333333 0.666667 0.420246 Te\n0.333333 0.666667 0.515666 Te\n0.000000 0.000000 0.611608 Te\n0.000000 0.000000 0.093978 Mo\n0.333333 0.666667 0.281672 Mo\n0.000000 0.000000 0.467928 W\n0.333333 0.666667 0.659331 W\n0.000000 0.000000 0.319738 S\n0.333333 0.666667 0.055978 S\n0.333333 0.666667 0.131987 S\n0.000000 0.000000 0.243625 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 5.1009187749601965,
"density_atomic": 0.030764084270420496,
"volume": 390.06524278500746,
"volume_molar": 19.575231646957413,
"formula_full": "Te4 Mo2 W2 S4",
"formula_reduced": "Te2MoWS2",
"formula_anonymous": "ABC2D2",
"energy": -85.14349224,
"energy_per_atom": -7.09529102,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.44349224,
"band_gap": 1.5550000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.329000Z",
"spacegroup": 156
},
{
"id": "mp-15081",
"created_at": "2022-09-04T14:44:12.483148Z",
"structure_string": "Sm8 Se12\n1.0\n4.129598 0.000000 0.000000\n0.000000 11.132574 0.000000\n0.000000 0.000000 11.403291\nSm Se\n8 12\ndirect\n0.250000 0.997792 0.693642 Sm\n0.750000 0.002208 0.306358 Sm\n0.750000 0.497792 0.806358 Sm\n0.250000 0.502208 0.193642 Sm\n0.250000 0.312921 0.511685 Sm\n0.750000 0.687079 0.488315 Sm\n0.750000 0.812921 0.988315 Sm\n0.250000 0.187079 0.011685 Sm\n0.750000 0.055682 0.880053 Se\n0.250000 0.944318 0.119947 Se\n0.250000 0.555682 0.619947 Se\n0.750000 0.444318 0.380053 Se\n0.250000 0.874672 0.455212 Se\n0.750000 0.125328 0.544788 Se\n0.750000 0.374672 0.044788 Se\n0.250000 0.625328 0.955212 Se\n0.250000 0.302125 0.772211 Se\n0.750000 0.697875 0.227789 Se\n0.750000 0.802125 0.727789 Se\n0.250000 0.197875 0.272211 Se\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Sm",
"Se"
],
"chemical_system": "Se-Sm",
"density": 6.81137473530694,
"density_atomic": 0.0381501650291122,
"volume": 524.2441280329482,
"volume_molar": 15.78535965808938,
"formula_full": "Sm8 Se12",
"formula_reduced": "Sm2Se3",
"formula_anonymous": "A2B3",
"energy": -123.13350275000002,
"energy_per_atom": -6.156675137500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.46950275,
"band_gap": 0.3736999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.054000Z",
"spacegroup": 62
},
{
"id": "mp-13599",
"created_at": "2022-09-04T14:44:19.528741Z",
"structure_string": "Na8 Sn16 F40\n1.0\n9.226906 0.000000 0.000000\n0.000000 9.226906 0.000000\n0.000000 0.000000 14.033724\nNa Sn F\n8 16 40\ndirect\n0.500000 0.000000 0.750000 Na\n0.500000 0.000000 0.250000 Na\n0.000000 0.500000 0.750000 Na\n0.000000 0.500000 0.250000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.685188 0.668135 0.867265 Sn\n0.831865 0.185188 0.367265 Sn\n0.314812 0.668135 0.632735 Sn\n0.314812 0.331865 0.867265 Sn\n0.168135 0.814812 0.367265 Sn\n0.831865 0.814812 0.132735 Sn\n0.168135 0.185188 0.132735 Sn\n0.685188 0.331865 0.632735 Sn\n0.331865 0.685188 0.132735 Sn\n0.668135 0.314812 0.132735 Sn\n0.185188 0.831865 0.867265 Sn\n0.185188 0.168135 0.632735 Sn\n0.814812 0.831865 0.632735 Sn\n0.668135 0.685188 0.367265 Sn\n0.331865 0.314812 0.367265 Sn\n0.814812 0.168135 0.867265 Sn\n0.806507 0.306507 0.000000 F\n0.850018 0.410830 0.384992 F\n0.089170 0.649982 0.615008 F\n0.089170 0.350018 0.884992 F\n0.910830 0.649982 0.884992 F\n0.850018 0.589170 0.115008 F\n0.149982 0.410830 0.115008 F\n0.910830 0.350018 0.615008 F\n0.306507 0.806507 0.500000 F\n0.693493 0.806507 0.000000 F\n0.306507 0.193493 0.000000 F\n0.693493 0.193493 0.500000 F\n0.193493 0.693493 0.000000 F\n0.806507 0.693493 0.500000 F\n0.193493 0.306507 0.500000 F\n0.149982 0.589170 0.384992 F\n0.370236 0.780986 0.299035 F\n0.370236 0.219014 0.200965 F\n0.629764 0.780986 0.200965 F\n0.719014 0.870236 0.799035 F\n0.280986 0.129764 0.799035 F\n0.280986 0.870236 0.700965 F\n0.629764 0.219014 0.299035 F\n0.350018 0.910830 0.115008 F\n0.780986 0.370236 0.799035 F\n0.129764 0.280986 0.299035 F\n0.870236 0.719014 0.299035 F\n0.780986 0.629764 0.700965 F\n0.219014 0.370236 0.700965 F\n0.219014 0.629764 0.799035 F\n0.870236 0.280986 0.200965 F\n0.129764 0.719014 0.200965 F\n0.589170 0.149982 0.884992 F\n0.350018 0.089170 0.384992 F\n0.649982 0.910830 0.384992 F\n0.589170 0.850018 0.615008 F\n0.410830 0.149982 0.615008 F\n0.410830 0.850018 0.884992 F\n0.649982 0.089170 0.115008 F\n0.719014 0.129764 0.700965 F\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Na",
"Sn",
"F"
],
"chemical_system": "F-Na-Sn",
"density": 3.9516053617319966,
"density_atomic": 0.05356669484548871,
"volume": 1194.7722401877845,
"volume_molar": 11.242322822736512,
"formula_full": "Na8 Sn16 F40",
"formula_reduced": "NaSn2F5",
"formula_anonymous": "AB2C5",
"energy": -323.76861,
"energy_per_atom": -5.05888453125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.28861,
"band_gap": 3.7367,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.24e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.916000Z",
"spacegroup": 133
}
]
}