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_theoretical&page=41",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=39",
"results": [
{
"id": "mp-1158",
"created_at": "2022-09-04T14:47:44.089625Z",
"structure_string": "Lu1 Pd3\n1.0\n4.081546 0.000000 0.000000\n0.000000 4.081546 0.000000\n0.000000 0.000000 4.081546\nLu Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Lu",
"Pd"
],
"chemical_system": "Lu-Pd",
"density": 12.069839043228667,
"density_atomic": 0.05882824669148838,
"volume": 67.99454726191497,
"volume_molar": 10.236818363093114,
"formula_full": "Lu1 Pd3",
"formula_reduced": "LuPd3",
"formula_anonymous": "AB3",
"energy": -23.81389248,
"energy_per_atom": -5.95347312,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.81389248,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0070124,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.432000Z",
"spacegroup": 221
},
{
"id": "mp-30154",
"created_at": "2022-09-04T14:47:44.092380Z",
"structure_string": "Fe4 Mo8 O14\n1.0\n-3.014826 3.126318 8.875804\n3.014826 -3.126318 8.875804\n3.014826 3.126318 -8.875804\nFe Mo O\n4 8 14\ndirect\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.945104 0.695104 0.250000 Fe\n0.054896 0.304896 0.750000 Fe\n0.881318 0.879360 0.001958 Mo\n0.118682 0.120640 0.998042 Mo\n0.622598 0.120640 0.501958 Mo\n0.377402 0.879360 0.498042 Mo\n0.251742 0.765325 0.013584 Mo\n0.748258 0.761842 0.513584 Mo\n0.748258 0.234675 0.986416 Mo\n0.251742 0.238158 0.486416 Mo\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.132006 0.634419 0.002413 O\n0.867994 0.870408 0.502413 O\n0.867994 0.365581 0.997587 O\n0.132006 0.129592 0.497587 O\n0.368557 0.879177 0.010620 O\n0.631443 0.642063 0.510620 O\n0.631443 0.120823 0.989380 O\n0.368557 0.357937 0.489380 O\n0.279782 0.762591 0.517192 O\n0.720218 0.237409 0.482808 O\n0.254601 0.237409 0.017192 O\n0.745399 0.762591 0.982808 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Mo-O",
"density": 6.028697999742566,
"density_atomic": 0.07769807340257294,
"volume": 334.62863184892075,
"volume_molar": 7.750695089693923,
"formula_full": "Fe4 Mo8 O14",
"formula_reduced": "Fe2Mo4O7",
"formula_anonymous": "A2B4C7",
"energy": -221.26022206,
"energy_per_atom": -8.510008540769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.00222206,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.999621,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.841000Z",
"spacegroup": 74
},
{
"id": "mp-20361",
"created_at": "2022-09-04T14:47:36.438817Z",
"structure_string": "Fe4 P4 O16\n1.0\n4.860633 0.000000 0.000000\n0.000000 5.885501 0.000000\n0.000000 0.000000 9.914198\nFe P O\n4 4 16\ndirect\n0.049117 0.750000 0.274056 Fe\n0.450883 0.750000 0.774056 Fe\n0.950883 0.250000 0.725944 Fe\n0.549117 0.250000 0.225944 Fe\n0.598631 0.750000 0.093816 P\n0.901369 0.750000 0.593816 P\n0.401369 0.250000 0.906184 P\n0.098631 0.250000 0.406184 P\n0.288833 0.750000 0.120320 O\n0.211167 0.750000 0.620320 O\n0.711167 0.250000 0.879680 O\n0.788833 0.250000 0.379680 O\n0.846913 0.750000 0.442782 O\n0.653087 0.750000 0.942782 O\n0.153087 0.250000 0.557218 O\n0.346913 0.250000 0.057218 O\n0.747213 0.546205 0.167108 O\n0.752787 0.953795 0.667108 O\n0.252787 0.046205 0.832892 O\n0.247213 0.453795 0.332892 O\n0.252787 0.453795 0.832892 O\n0.247213 0.046205 0.332892 O\n0.747213 0.953795 0.167108 O\n0.752787 0.546205 0.667108 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 3.5320243768184523,
"density_atomic": 0.08462085024555589,
"volume": 283.61804366602223,
"volume_molar": 7.116615754302551,
"formula_full": "Fe4 P4 O16",
"formula_reduced": "FePO4",
"formula_anonymous": "ABC4",
"energy": -190.14976279,
"energy_per_atom": -7.922906782916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.13376279,
"band_gap": 1.3138000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0039988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.458000Z",
"spacegroup": 62
},
{
"id": "mp-1200593",
"created_at": "2022-09-04T14:47:39.203346Z",
"structure_string": "K4 H12 Se8 O32\n1.0\n12.162405 0.000000 0.000000\n0.000000 7.940580 0.000000\n0.000000 3.181396 8.426990\nK H Se O\n4 12 8 32\ndirect\n0.249083 0.132957 0.951456 K\n0.749083 0.867043 0.548544 K\n0.750917 0.867043 0.048544 K\n0.250917 0.132957 0.451456 K\n0.424632 0.767922 0.498158 H\n0.924632 0.232078 0.001842 H\n0.575368 0.232078 0.501842 H\n0.075368 0.767922 0.998158 H\n0.435240 0.654298 0.196422 H\n0.935240 0.345702 0.303578 H\n0.564760 0.345702 0.803578 H\n0.064760 0.654298 0.696422 H\n0.374839 0.725220 0.845385 H\n0.874839 0.274780 0.654615 H\n0.625161 0.274780 0.154615 H\n0.125161 0.725220 0.345385 H\n0.500727 0.939043 0.259054 Se\n0.000727 0.060957 0.240946 Se\n0.499273 0.060957 0.740946 Se\n0.999273 0.939043 0.759054 Se\n0.287020 0.564280 0.076260 Se\n0.787020 0.435720 0.423740 Se\n0.712980 0.435720 0.923740 Se\n0.212980 0.564280 0.576260 Se\n0.618137 0.051072 0.238607 O\n0.118137 0.948928 0.261393 O\n0.381863 0.948928 0.761393 O\n0.881863 0.051072 0.738607 O\n0.387384 0.058275 0.225715 O\n0.887384 0.941725 0.274285 O\n0.612616 0.941725 0.774285 O\n0.112616 0.058275 0.725715 O\n0.510488 0.800731 0.155141 O\n0.010488 0.199269 0.344859 O\n0.489512 0.199269 0.844859 O\n0.989512 0.800731 0.655141 O\n0.502990 0.801948 0.463001 O\n0.002990 0.198052 0.036999 O\n0.497010 0.198052 0.536999 O\n0.997010 0.801948 0.963001 O\n0.212091 0.746865 0.043893 O\n0.712091 0.253135 0.456107 O\n0.787909 0.253135 0.956107 O\n0.287909 0.746865 0.543893 O\n0.224520 0.371239 0.124979 O\n0.724520 0.628761 0.375021 O\n0.775480 0.628761 0.875021 O\n0.275480 0.371239 0.624979 O\n0.380464 0.540965 0.226217 O\n0.880464 0.459035 0.273783 O\n0.619536 0.459035 0.773783 O\n0.119536 0.540965 0.726217 O\n0.365280 0.590162 0.906084 O\n0.865280 0.409838 0.593916 O\n0.634720 0.409838 0.093916 O\n0.134720 0.590162 0.406084 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"K",
"H",
"Se",
"O"
],
"chemical_system": "H-K-O-Se",
"density": 2.677245386093272,
"density_atomic": 0.06880878065203153,
"volume": 813.8496201988233,
"volume_molar": 8.751994589839024,
"formula_full": "K4 H12 Se8 O32",
"formula_reduced": "KH3(SeO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -305.10570983,
"energy_per_atom": -5.4483162469642865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.12170983,
"band_gap": 3.4141000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016719,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.305000Z",
"spacegroup": 14
},
{
"id": "mp-1009834",
"created_at": "2022-09-04T14:47:38.127832Z",
"structure_string": "Al2 Ru1\n1.0\n-1.577268 1.577268 4.229562\n1.577268 -1.577268 4.229562\n1.577268 1.577268 -4.229562\nAl Ru\n2 1\ndirect\n0.659821 0.659821 0.000000 Al\n0.340179 0.340179 0.000000 Al\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Al",
"Ru"
],
"chemical_system": "Al-Ru",
"density": 6.116557928694968,
"density_atomic": 0.07127789790014782,
"volume": 42.08878331685169,
"volume_molar": 8.44881925170735,
"formula_full": "Al2 Ru1",
"formula_reduced": "Al2Ru",
"formula_anonymous": "AB2",
"energy": -18.82305793,
"energy_per_atom": -6.274352643333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.82305793,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.103000Z",
"spacegroup": 139
},
{
"id": "mp-1095397",
"created_at": "2022-09-04T14:47:39.298533Z",
"structure_string": "Sn4 S8\n1.0\n0.000000 5.261468 5.261468\n5.261468 0.000000 5.261468\n5.261468 5.261468 0.000000\nSn S\n4 8\ndirect\n0.125000 0.625000 0.625000 Sn\n0.625000 0.125000 0.625000 Sn\n0.625000 0.625000 0.125000 Sn\n0.625000 0.625000 0.625000 Sn\n0.866217 0.377928 0.377928 S\n0.377928 0.866217 0.377928 S\n0.377928 0.377928 0.866217 S\n0.377928 0.377928 0.377928 S\n0.383783 0.872072 0.872072 S\n0.872072 0.383783 0.872072 S\n0.872072 0.872072 0.383783 S\n0.872072 0.872072 0.872072 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Sn",
"S"
],
"chemical_system": "S-Sn",
"density": 4.168977061805619,
"density_atomic": 0.0411936666485684,
"volume": 291.30691623968454,
"volume_molar": 14.619093782974252,
"formula_full": "Sn4 S8",
"formula_reduced": "SnS2",
"formula_anonymous": "AB2",
"energy": -57.52743072,
"energy_per_atom": -4.79395256,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.50343072,
"band_gap": 1.2026,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005807,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.415000Z",
"spacegroup": 227
},
{
"id": "mp-7176",
"created_at": "2022-09-04T14:47:38.426676Z",
"structure_string": "Rb1 La1 Se2\n1.0\n8.099051 -2.240414 0.000000\n8.099051 2.240414 0.000000\n7.479293 0.000000 3.830700\nRb La Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 La\n0.233695 0.233695 0.233695 Se\n0.766305 0.766305 0.766305 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Rb",
"La",
"Se"
],
"chemical_system": "La-Rb-Se",
"density": 4.566413140398898,
"density_atomic": 0.028773284666297236,
"volume": 139.01784403103917,
"volume_molar": 20.929625622666094,
"formula_full": "Rb1 La1 Se2",
"formula_reduced": "RbLaSe2",
"formula_anonymous": "ABC2",
"energy": -21.07258569,
"energy_per_atom": -5.2681464225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.12858569,
"band_gap": 2.32,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001111,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.781000Z",
"spacegroup": 166
},
{
"id": "mp-11225",
"created_at": "2022-09-04T14:47:39.343733Z",
"structure_string": "Tb8 Al8\n1.0\n5.638464 0.000000 0.000000\n0.000000 5.863360 0.000000\n0.000000 0.000000 11.483661\nTb Al\n8 8\ndirect\n0.250000 0.162691 0.014876 Tb\n0.750000 0.837309 0.985124 Tb\n0.750000 0.162691 0.485124 Tb\n0.250000 0.837309 0.514876 Tb\n0.250000 0.401273 0.332384 Tb\n0.750000 0.598727 0.667616 Tb\n0.750000 0.401273 0.167616 Tb\n0.250000 0.598727 0.832384 Tb\n0.000000 0.931173 0.250000 Al\n0.500000 0.068827 0.750000 Al\n0.000000 0.068827 0.750000 Al\n0.500000 0.931173 0.250000 Al\n0.250000 0.662460 0.098787 Al\n0.750000 0.337540 0.901213 Al\n0.750000 0.662460 0.401213 Al\n0.250000 0.337540 0.598787 Al\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Tb",
"Al"
],
"chemical_system": "Al-Tb",
"density": 6.504992968980994,
"density_atomic": 0.042143659775662076,
"volume": 379.6537862437848,
"volume_molar": 14.289553380168899,
"formula_full": "Tb8 Al8",
"formula_reduced": "TbAl",
"formula_anonymous": "AB",
"energy": -73.6983861,
"energy_per_atom": -4.60614913125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.6983861,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011327,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.966000Z",
"spacegroup": 57
},
{
"id": "mp-560146",
"created_at": "2022-09-04T14:47:39.770315Z",
"structure_string": "Ba17 Y16 Zn8 Pt4 O57\n1.0\n-11.584392 11.584392 2.889848\n11.584392 -11.584392 2.889848\n11.584392 11.584392 -2.889848\nBa Y Zn Pt O\n17 16 8 4 57\ndirect\n0.932491 0.441502 0.373992 Ba\n0.887845 0.276549 0.164393 Ba\n0.732097 0.189164 0.921261 Ba\n0.276549 0.112155 0.388704 Ba\n0.267903 0.810836 0.078739 Ba\n0.810836 0.732097 0.542933 Ba\n0.067509 0.558498 0.626008 Ba\n0.658234 0.649805 0.308039 Ba\n0.441502 0.067509 0.509011 Ba\n0.189164 0.267903 0.457067 Ba\n0.558498 0.932491 0.490989 Ba\n0.112155 0.723451 0.835607 Ba\n0.341766 0.350195 0.691961 Ba\n0.723451 0.887845 0.611296 Ba\n0.649805 0.341766 0.991571 Ba\n0.350195 0.658234 0.008429 Ba\n0.000000 0.000000 0.000000 Ba\n0.749649 0.506621 0.256270 Y\n0.673692 0.049487 0.723179 Y\n0.493379 0.749649 0.243027 Y\n0.511798 0.400191 0.911989 Y\n0.950513 0.673692 0.624205 Y\n0.250351 0.493379 0.743730 Y\n0.400191 0.488202 0.888393 Y\n0.172046 0.947586 0.119632 Y\n0.488202 0.599809 0.088011 Y\n0.506621 0.250351 0.756973 Y\n0.049487 0.326308 0.375795 Y\n0.052414 0.172046 0.224459 Y\n0.947586 0.827954 0.775541 Y\n0.599809 0.511798 0.111607 Y\n0.326308 0.950513 0.276821 Y\n0.827954 0.052414 0.880368 Y\n0.787777 0.379063 0.166841 Zn\n0.620937 0.787777 0.408714 Zn\n0.076025 0.866231 0.942256 Zn\n0.133769 0.076025 0.209793 Zn\n0.212223 0.620937 0.833159 Zn\n0.923975 0.133769 0.057744 Zn\n0.866231 0.923975 0.790207 Zn\n0.379063 0.212223 0.591286 Zn\n0.583059 0.144221 0.727281 Pt\n0.855779 0.583059 0.438838 Pt\n0.416941 0.855779 0.272719 Pt\n0.144221 0.416941 0.561162 Pt\n0.631761 0.399134 0.520671 O\n0.239618 0.701011 0.940629 O\n0.280600 0.925025 0.689544 O\n0.591056 0.280600 0.355575 O\n0.230886 0.391475 0.622361 O\n0.927554 0.779680 0.204127 O\n0.298989 0.239618 0.538607 O\n0.111091 0.631761 0.232628 O\n0.769114 0.608525 0.377639 O\n0.684302 0.660012 0.844695 O\n0.701011 0.760382 0.461393 O\n0.496864 0.177378 0.175871 O\n0.840199 0.842276 0.682476 O\n0.408944 0.719400 0.644425 O\n0.160393 0.315698 0.975710 O\n0.822622 0.998493 0.319486 O\n0.723426 0.927554 0.147873 O\n0.399134 0.878463 0.767372 O\n0.055081 0.435646 0.490726 O\n0.121537 0.888909 0.520671 O\n0.235481 0.591056 0.310456 O\n0.184683 0.160393 0.844695 O\n0.878463 0.111091 0.479329 O\n0.276574 0.072446 0.852127 O\n0.391475 0.769114 0.160588 O\n0.503136 0.822622 0.824129 O\n0.424447 0.276574 0.204127 O\n0.998493 0.679007 0.175871 O\n0.842276 0.159801 0.002077 O\n0.925025 0.235481 0.644425 O\n0.320993 0.496864 0.319486 O\n0.944919 0.564354 0.509274 O\n0.679007 0.503136 0.680514 O\n0.072446 0.220320 0.795873 O\n0.177378 0.001507 0.680514 O\n0.660012 0.815317 0.975710 O\n0.001507 0.320993 0.824129 O\n0.435646 0.944919 0.380565 O\n0.564354 0.055081 0.619435 O\n0.764519 0.408944 0.689544 O\n0.779680 0.575553 0.852127 O\n0.888909 0.368239 0.767372 O\n0.608525 0.230886 0.839412 O\n0.074975 0.764519 0.355575 O\n0.220320 0.424447 0.147873 O\n0.315698 0.339988 0.155305 O\n0.339988 0.184683 0.024290 O\n0.500000 0.500000 0.000000 O\n0.719400 0.074975 0.310456 O\n0.815317 0.839607 0.155305 O\n0.368239 0.600866 0.479329 O\n0.760382 0.298989 0.059371 O\n0.157724 0.840199 0.997923 O\n0.839607 0.684302 0.024290 O\n0.159801 0.157724 0.317524 O\n0.600866 0.121537 0.232628 O\n0.575553 0.723426 0.795873 O\n",
"nsites": 102,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Zn",
"Pt",
"O"
],
"chemical_system": "Ba-O-Pt-Y-Zn",
"density": 6.3934160253597785,
"density_atomic": 0.0657534720075025,
"volume": 1551.248882923806,
"volume_molar": 9.158665810548943,
"formula_full": "Ba17 Y16 Zn8 Pt4 O57",
"formula_reduced": "Ba17Y16Zn8Pt4O57",
"formula_anonymous": "A4B8C16D17E57",
"energy": -755.3483836,
"energy_per_atom": -7.405376309803922,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -716.1893836,
"band_gap": 2.2817,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0109261,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.497000Z",
"spacegroup": 87
},
{
"id": "mp-1201921",
"created_at": "2022-09-04T14:47:37.617749Z",
"structure_string": "Na4 Sb8 H8 O4 F28\n1.0\n5.572207 0.000000 0.000000\n0.000000 9.747326 0.000000\n-1.813963 0.000000 13.579512\nNa Sb H O F\n4 8 8 4 28\ndirect\n0.243030 0.440736 0.925610 Na\n0.756970 0.940736 0.574390 Na\n0.756970 0.559264 0.074390 Na\n0.243030 0.059264 0.425610 Na\n0.795020 0.166286 0.972790 Sb\n0.204980 0.666286 0.527210 Sb\n0.204980 0.833714 0.027210 Sb\n0.795020 0.333714 0.472790 Sb\n0.388462 0.199641 0.706804 Sb\n0.611538 0.699641 0.793196 Sb\n0.611538 0.800359 0.293196 Sb\n0.388462 0.300359 0.206804 Sb\n0.156581 0.919013 0.738013 H\n0.843419 0.419013 0.761987 H\n0.843419 0.080987 0.261987 H\n0.156581 0.580987 0.238013 H\n0.970971 0.030805 0.760698 H\n0.029029 0.530805 0.739302 H\n0.029029 0.969195 0.239302 H\n0.970971 0.469195 0.260698 H\n0.061785 0.998099 0.708652 O\n0.938215 0.498099 0.791348 O\n0.938215 0.001901 0.291348 O\n0.061785 0.501901 0.208652 O\n0.006838 0.178093 0.869336 F\n0.993162 0.678093 0.630664 F\n0.993162 0.821907 0.130664 F\n0.006838 0.321907 0.369336 F\n0.104545 0.109119 0.062130 F\n0.895455 0.609119 0.437870 F\n0.895455 0.890881 0.937870 F\n0.104545 0.390881 0.562130 F\n0.904678 0.355693 0.005606 F\n0.095322 0.855693 0.494394 F\n0.095322 0.644307 0.994394 F\n0.904678 0.144307 0.505606 F\n0.439837 0.102830 0.579558 F\n0.560163 0.602830 0.920442 F\n0.560163 0.897170 0.420442 F\n0.439837 0.397170 0.079558 F\n0.693280 0.294710 0.678668 F\n0.306720 0.794710 0.821332 F\n0.306720 0.705290 0.321332 F\n0.693280 0.205290 0.178668 F\n0.584458 0.046052 0.768545 F\n0.415542 0.546052 0.731455 F\n0.415542 0.953948 0.231455 F\n0.584458 0.453948 0.268545 F\n0.521675 0.281482 0.861907 F\n0.478325 0.781482 0.638093 F\n0.478325 0.718518 0.138093 F\n0.521675 0.218518 0.361907 F\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Sb",
"H",
"O",
"F"
],
"chemical_system": "F-H-Na-O-Sb",
"density": 3.759958937534716,
"density_atomic": 0.0705028133735486,
"volume": 737.5592194383191,
"volume_molar": 8.541702765948628,
"formula_full": "Na4 Sb8 H8 O4 F28",
"formula_reduced": "NaSb2H2OF7",
"formula_anonymous": "ABC2D2E7",
"energy": -264.63595425,
"energy_per_atom": -5.089152966346154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.95195425,
"band_gap": 4.5128,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.066848,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.697000Z",
"spacegroup": 14
},
{
"id": "mp-1199446",
"created_at": "2022-09-04T14:47:37.714217Z",
"structure_string": "Rb20 Li20 S20 O80\n1.0\n9.562695 0.000000 0.000000\n0.000000 5.323987 0.000000\n0.000000 5.239987 44.282886\nRb Li S O\n20 20 20 80\ndirect\n0.242498 0.877362 0.399122 Rb\n0.757502 0.877362 0.899122 Rb\n0.253160 0.935064 0.299851 Rb\n0.746840 0.935064 0.799851 Rb\n0.242874 0.074421 0.199981 Rb\n0.757126 0.074421 0.699981 Rb\n0.258815 0.178002 0.099149 Rb\n0.741185 0.178002 0.599149 Rb\n0.245876 0.230351 0.999325 Rb\n0.754124 0.230351 0.499325 Rb\n0.258330 0.326199 0.900056 Rb\n0.741670 0.326199 0.400056 Rb\n0.244281 0.469730 0.800117 Rb\n0.755719 0.469730 0.300117 Rb\n0.256403 0.530352 0.699673 Rb\n0.743597 0.530352 0.199673 Rb\n0.242643 0.629870 0.600266 Rb\n0.757357 0.629870 0.100266 Rb\n0.256278 0.773564 0.500207 Rb\n0.743722 0.773564 0.000207 Rb\n0.414120 0.287909 0.436006 Li\n0.585880 0.287909 0.936006 Li\n0.085419 0.381570 0.335832 Li\n0.914581 0.381570 0.835832 Li\n0.414100 0.553407 0.236233 Li\n0.585900 0.553407 0.736233 Li\n0.085322 0.590595 0.135829 Li\n0.914678 0.590595 0.635829 Li\n0.413730 0.676242 0.035908 Li\n0.586270 0.676242 0.535908 Li\n0.082523 0.839094 0.935989 Li\n0.917477 0.839094 0.435989 Li\n0.415307 0.952965 0.835843 Li\n0.584693 0.952965 0.335843 Li\n0.088227 0.980819 0.735733 Li\n0.911773 0.980819 0.235733 Li\n0.415960 0.140323 0.635824 Li\n0.584040 0.140323 0.135824 Li\n0.083035 0.252852 0.535935 Li\n0.916965 0.252852 0.035935 Li\n0.082145 0.320607 0.458377 S\n0.917855 0.320607 0.958377 S\n0.417503 0.426955 0.358463 S\n0.582497 0.426955 0.858463 S\n0.079016 0.462208 0.258254 S\n0.920984 0.462208 0.758254 S\n0.417622 0.621402 0.158408 S\n0.582378 0.621402 0.658408 S\n0.082908 0.725505 0.058448 S\n0.917092 0.725505 0.558448 S\n0.418624 0.760843 0.958388 S\n0.581376 0.760843 0.458388 S\n0.081974 0.859394 0.858462 S\n0.918026 0.859394 0.358462 S\n0.419637 0.024979 0.758250 S\n0.580363 0.024979 0.258250 S\n0.081270 0.063568 0.658083 S\n0.918730 0.063568 0.158083 S\n0.417600 0.155683 0.558310 S\n0.582400 0.155683 0.058310 S\n0.081972 0.276256 0.491940 O\n0.918028 0.276256 0.991940 O\n0.405379 0.383351 0.391973 O\n0.594621 0.383351 0.891973 O\n0.092480 0.455609 0.291691 O\n0.907520 0.455609 0.791691 O\n0.415963 0.578578 0.192097 O\n0.584037 0.578578 0.692097 O\n0.098651 0.684142 0.091957 O\n0.901349 0.684142 0.591957 O\n0.417782 0.758502 0.991830 O\n0.582218 0.758502 0.491830 O\n0.091686 0.845074 0.891974 O\n0.908314 0.845074 0.391974 O\n0.402437 0.972726 0.791648 O\n0.597563 0.972726 0.291648 O\n0.080673 0.059724 0.691643 O\n0.919327 0.059724 0.191643 O\n0.402282 0.152576 0.591667 O\n0.597718 0.152576 0.091667 O\n0.217656 0.234182 0.446795 O\n0.782344 0.234182 0.946795 O\n0.285660 0.347284 0.344562 O\n0.714340 0.347284 0.844562 O\n0.211205 0.558928 0.243565 O\n0.788795 0.558928 0.743565 O\n0.281765 0.538404 0.146690 O\n0.718235 0.538404 0.646690 O\n0.212302 0.641307 0.044009 O\n0.787698 0.641307 0.544009 O\n0.281164 0.854804 0.945986 O\n0.718836 0.854804 0.445986 O\n0.215303 0.960070 0.844733 O\n0.784697 0.960070 0.344733 O\n0.290330 0.949721 0.743070 O\n0.709670 0.949721 0.243070 O\n0.218417 0.160605 0.646034 O\n0.781583 0.160605 0.146034 O\n0.285470 0.247603 0.543167 O\n0.714530 0.247603 0.043167 O\n0.063678 0.596591 0.448637 O\n0.936322 0.596591 0.948637 O\n0.441916 0.702075 0.349069 O\n0.558084 0.702075 0.849069 O\n0.959654 0.628744 0.247617 O\n0.040346 0.628744 0.747617 O\n0.438837 0.896301 0.148556 O\n0.561163 0.896301 0.648556 O\n0.059889 0.000694 0.048975 O\n0.940111 0.000694 0.548975 O\n0.533044 0.929070 0.945290 O\n0.466956 0.929070 0.445290 O\n0.963338 0.027268 0.847579 O\n0.036662 0.027268 0.347579 O\n0.445169 0.301176 0.750016 O\n0.554831 0.301176 0.250016 O\n0.966315 0.229918 0.644955 O\n0.033685 0.229918 0.144955 O\n0.536171 0.323495 0.547531 O\n0.463829 0.323495 0.047531 O\n0.964678 0.176296 0.446522 O\n0.035322 0.176296 0.946522 O\n0.537686 0.278822 0.348528 O\n0.462314 0.278822 0.848528 O\n0.051940 0.200374 0.250765 O\n0.948060 0.200374 0.750765 O\n0.534202 0.473341 0.146999 O\n0.465798 0.473341 0.646999 O\n0.960189 0.579118 0.049359 O\n0.039811 0.579118 0.549359 O\n0.441940 0.497971 0.950868 O\n0.558060 0.497971 0.450868 O\n0.056889 0.599876 0.849980 O\n0.943111 0.599876 0.349980 O\n0.541771 0.879495 0.748754 O\n0.458229 0.879495 0.248754 O\n0.059905 0.800590 0.650430 O\n0.940095 0.800590 0.150430 O\n0.446596 0.892806 0.551415 O\n0.553404 0.892806 0.051415 O\n",
"nsites": 140,
"nelements": 4,
"elements": [
"Rb",
"Li",
"S",
"O"
],
"chemical_system": "Li-O-Rb-S",
"density": 2.7763316379628473,
"density_atomic": 0.06209760180176971,
"volume": 2254.515407002564,
"volume_molar": 9.697863661827236,
"formula_full": "Rb20 Li20 S20 O80",
"formula_reduced": "RbLiSO4",
"formula_anonymous": "ABCD4",
"energy": -858.1230692,
"energy_per_atom": -6.129450494285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -803.1630692,
"band_gap": 5.117699999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0255423,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.777000Z",
"spacegroup": 7
},
{
"id": "mp-9998",
"created_at": "2022-09-04T14:47:44.700527Z",
"structure_string": "Mo4 As4\n1.0\n3.386298 0.000000 0.000000\n0.000000 6.047021 0.000000\n0.000000 0.000000 6.449676\nMo As\n4 4\ndirect\n0.250000 0.513514 0.684063 Mo\n0.750000 0.486486 0.315937 Mo\n0.250000 0.013514 0.815937 Mo\n0.750000 0.986486 0.184063 Mo\n0.250000 0.687858 0.068218 As\n0.750000 0.312142 0.931782 As\n0.250000 0.187858 0.431782 As\n0.750000 0.812142 0.568218 As\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mo",
"As"
],
"chemical_system": "As-Mo",
"density": 8.593083035160324,
"density_atomic": 0.06057388625412235,
"volume": 132.07011295986578,
"volume_molar": 9.94181013041765,
"formula_full": "Mo4 As4",
"formula_reduced": "MoAs",
"formula_anonymous": "AB",
"energy": -63.87155519,
"energy_per_atom": -7.98394439875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.87155519,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013342,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.028000Z",
"spacegroup": 62
}
]
}