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=formula_anonymous&page=150",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=148",
"results": [
{
"id": "mp-1105572",
"created_at": "2022-09-04T14:45:57.020419Z",
"structure_string": "Ce2 Co17\n1.0\n4.179903 2.413268 4.053410\n-4.179903 2.413268 4.053410\n0.000000 -4.826536 4.053410\nCe Co\n2 17\ndirect\n0.655081 0.655081 0.655081 Ce\n0.344919 0.344919 0.344919 Ce\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.284998 0.715002 0.000000 Co\n0.715002 0.000000 0.284998 Co\n0.000000 0.284998 0.715002 Co\n0.284998 0.000000 0.715002 Co\n0.000000 0.715002 0.284998 Co\n0.715002 0.284998 0.000000 Co\n0.345522 0.345522 0.853472 Co\n0.345522 0.853472 0.345522 Co\n0.853472 0.345522 0.345522 Co\n0.654478 0.654478 0.146528 Co\n0.654478 0.146528 0.654478 Co\n0.146528 0.654478 0.654478 Co\n0.902590 0.902590 0.902590 Co\n0.097410 0.097410 0.097410 Co\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Ce",
"Co"
],
"chemical_system": "Ce-Co",
"density": 8.678131100378145,
"density_atomic": 0.07744797345643659,
"volume": 245.32598016508769,
"volume_molar": 7.775724129679611,
"formula_full": "Ce2 Co17",
"formula_reduced": "Ce2Co17",
"formula_anonymous": "A2B17",
"energy": -134.32155843,
"energy_per_atom": -7.069555706842106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.32155843,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.0382367,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.328000Z",
"spacegroup": 166
},
{
"id": "mp-30715",
"created_at": "2022-09-04T14:43:49.706338Z",
"structure_string": "Lu2 Zn17\n1.0\n5.092749 -4.459286 0.000000\n5.092749 4.459286 0.000000\n1.188133 0.000000 6.664057\nLu Zn\n2 17\ndirect\n0.665131 0.665131 0.665131 Lu\n0.334869 0.334869 0.334869 Lu\n0.352974 0.352974 0.837906 Zn\n0.837906 0.352974 0.352974 Zn\n0.100892 0.100892 0.100892 Zn\n0.899108 0.899108 0.899108 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.299555 0.700445 0.000000 Zn\n0.700445 0.000000 0.299555 Zn\n0.000000 0.299555 0.700445 Zn\n0.700445 0.299555 0.000000 Zn\n0.299555 0.000000 0.700445 Zn\n0.000000 0.700445 0.299555 Zn\n0.162094 0.647026 0.647026 Zn\n0.647026 0.647026 0.162094 Zn\n0.647026 0.162094 0.647026 Zn\n0.352974 0.837906 0.352974 Zn\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Lu",
"Zn"
],
"chemical_system": "Lu-Zn",
"density": 8.020041278508673,
"density_atomic": 0.0627721932297589,
"volume": 302.68179304260036,
"volume_molar": 9.593644016798569,
"formula_full": "Lu2 Zn17",
"formula_reduced": "Lu2Zn17",
"formula_anonymous": "A2B17",
"energy": -34.4190201,
"energy_per_atom": -1.8115273736842104,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.4190201,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033501,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.331000Z",
"spacegroup": 166
},
{
"id": "mp-1196360",
"created_at": "2022-09-04T14:43:59.479103Z",
"structure_string": "Tm4 Co34\n1.0\n4.133541 -7.159502 0.000000\n4.133541 7.159502 0.000000\n0.000000 0.000000 8.059454\nTm Co\n4 34\ndirect\n0.000000 0.000000 0.250000 Tm\n0.000000 0.000000 0.750000 Tm\n0.333333 0.666667 0.750000 Tm\n0.666667 0.333333 0.250000 Tm\n0.333333 0.666667 0.393702 Co\n0.666667 0.333333 0.606298 Co\n0.666667 0.333333 0.893702 Co\n0.333333 0.666667 0.106298 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.327475 0.374338 0.250000 Co\n0.625662 0.953137 0.250000 Co\n0.046863 0.672525 0.250000 Co\n0.625662 0.672525 0.250000 Co\n0.046863 0.374338 0.250000 Co\n0.327475 0.953137 0.250000 Co\n0.672525 0.625662 0.750000 Co\n0.374338 0.046863 0.750000 Co\n0.953137 0.327475 0.750000 Co\n0.374338 0.327475 0.750000 Co\n0.953137 0.625662 0.750000 Co\n0.672525 0.046863 0.750000 Co\n0.166488 0.833512 0.524901 Co\n0.166488 0.332976 0.524901 Co\n0.667024 0.833512 0.524901 Co\n0.833512 0.166488 0.475099 Co\n0.833512 0.667024 0.475099 Co\n0.332976 0.166488 0.475099 Co\n0.833512 0.166488 0.024901 Co\n0.833512 0.667024 0.024901 Co\n0.332976 0.166488 0.024901 Co\n0.166488 0.833512 0.975099 Co\n0.166488 0.332976 0.975099 Co\n0.667024 0.833512 0.975099 Co\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Tm",
"Co"
],
"chemical_system": "Co-Tm",
"density": 9.327313653598932,
"density_atomic": 0.07966047939606587,
"volume": 477.02449556030007,
"volume_molar": 7.559759626926637,
"formula_full": "Tm4 Co34",
"formula_reduced": "Tm2Co17",
"formula_anonymous": "A2B17",
"energy": -263.77120713,
"energy_per_atom": -6.941347556052631,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.77120713,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.4481015,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.983000Z",
"spacegroup": 194
},
{
"id": "mp-540743",
"created_at": "2022-09-04T14:43:55.601923Z",
"structure_string": "Th2 Zn17\n1.0\n5.137005 -4.543865 0.000000\n5.137005 4.543865 0.000000\n1.117794 0.000000 6.766540\nTh Zn\n2 17\ndirect\n0.337008 0.337008 0.337008 Th\n0.662992 0.662992 0.662992 Th\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.706814 0.293186 0.000000 Zn\n0.293186 0.000000 0.706814 Zn\n0.000000 0.706814 0.293186 Zn\n0.293186 0.706814 0.000000 Zn\n0.706814 0.000000 0.293186 Zn\n0.000000 0.293186 0.706814 Zn\n0.161090 0.649478 0.649478 Zn\n0.649478 0.649478 0.161090 Zn\n0.649478 0.161090 0.649478 Zn\n0.350522 0.838910 0.350522 Zn\n0.838910 0.350522 0.350522 Zn\n0.350522 0.350522 0.838910 Zn\n0.098578 0.098578 0.098578 Zn\n0.901422 0.901422 0.901422 Zn\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Th",
"Zn"
],
"chemical_system": "Th-Zn",
"density": 8.284785671938211,
"density_atomic": 0.06014804881914937,
"volume": 315.8872211653682,
"volume_molar": 10.012196369174202,
"formula_full": "Th2 Zn17",
"formula_reduced": "Th2Zn17",
"formula_anonymous": "A2B17",
"energy": -40.55681218,
"energy_per_atom": -2.134569062105263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.55681218,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005232,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.572000Z",
"spacegroup": 166
},
{
"id": "mp-1199900",
"created_at": "2022-09-04T14:48:18.919518Z",
"structure_string": "Yb4 Co34\n1.0\n4.125108 -7.144897 0.000000\n4.125108 7.144897 0.000000\n0.000000 0.000000 8.075952\nYb Co\n4 34\ndirect\n0.000000 0.000000 0.250000 Yb\n0.000000 0.000000 0.750000 Yb\n0.333333 0.666667 0.750000 Yb\n0.666667 0.333333 0.250000 Yb\n0.333333 0.666667 0.393984 Co\n0.666667 0.333333 0.606016 Co\n0.666667 0.333333 0.893984 Co\n0.333333 0.666667 0.106016 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.328248 0.374097 0.250000 Co\n0.625903 0.954151 0.250000 Co\n0.045849 0.671752 0.250000 Co\n0.625903 0.671752 0.250000 Co\n0.045849 0.374097 0.250000 Co\n0.328248 0.954151 0.250000 Co\n0.671752 0.625903 0.750000 Co\n0.374097 0.045849 0.750000 Co\n0.954151 0.328248 0.750000 Co\n0.374097 0.328248 0.750000 Co\n0.954151 0.625903 0.750000 Co\n0.671752 0.045849 0.750000 Co\n0.166756 0.833244 0.522934 Co\n0.166756 0.333512 0.522934 Co\n0.666488 0.833244 0.522934 Co\n0.833244 0.166756 0.477066 Co\n0.833244 0.666488 0.477066 Co\n0.333512 0.166756 0.477066 Co\n0.833244 0.166756 0.022934 Co\n0.833244 0.666488 0.022934 Co\n0.333512 0.166756 0.022934 Co\n0.166756 0.833244 0.977066 Co\n0.166756 0.333512 0.977066 Co\n0.666488 0.833244 0.977066 Co\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Yb",
"Co"
],
"chemical_system": "Co-Yb",
"density": 9.403640636773748,
"density_atomic": 0.07982309745657971,
"volume": 476.0526866383548,
"volume_molar": 7.544358652927222,
"formula_full": "Yb4 Co34",
"formula_reduced": "Yb2Co17",
"formula_anonymous": "A2B17",
"energy": -248.76398852,
"energy_per_atom": -6.546420750526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.76398852,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.3532173,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:46.167000Z",
"spacegroup": 194
},
{
"id": "mp-568012",
"created_at": "2022-09-04T14:48:16.019339Z",
"structure_string": "Tb2 Zn17\n1.0\n5.112412 -4.487769 0.000000\n5.112412 4.487769 0.000000\n1.172966 0.000000 6.700820\nTb Zn\n2 17\ndirect\n0.334857 0.334857 0.334857 Tb\n0.665143 0.665143 0.665143 Tb\n0.838405 0.351682 0.351682 Zn\n0.000000 0.296834 0.703166 Zn\n0.296834 0.703166 0.000000 Zn\n0.296834 0.000000 0.703166 Zn\n0.000000 0.703166 0.296834 Zn\n0.648318 0.648318 0.161595 Zn\n0.899904 0.899904 0.899904 Zn\n0.703166 0.000000 0.296834 Zn\n0.000000 0.000000 0.500000 Zn\n0.648318 0.161595 0.648318 Zn\n0.161595 0.648318 0.648318 Zn\n0.100096 0.100096 0.100096 Zn\n0.351682 0.838405 0.351682 Zn\n0.351682 0.351682 0.838405 Zn\n0.703166 0.296834 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Tb",
"Zn"
],
"chemical_system": "Tb-Zn",
"density": 7.721669810382922,
"density_atomic": 0.061793004718922316,
"volume": 307.4781698418009,
"volume_molar": 9.745667470602696,
"formula_full": "Tb2 Zn17",
"formula_reduced": "Tb2Zn17",
"formula_anonymous": "A2B17",
"energy": -35.43732415,
"energy_per_atom": -1.8651223236842107,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.43732415,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:51.308000Z",
"spacegroup": 166
},
{
"id": "mp-1195224",
"created_at": "2022-09-04T14:41:46.327671Z",
"structure_string": "Na6 Li54 Ge51\n1.0\n8.644163 -14.972130 0.000000\n8.644163 14.972130 0.000000\n0.000000 0.000000 8.157433\nNa Li Ge\n6 54 51\ndirect\n0.346103 0.346103 0.560889 Na\n0.000000 0.653897 0.560889 Na\n0.653897 0.000000 0.560889 Na\n0.666667 0.333333 0.608919 Na\n0.333333 0.666667 0.608919 Na\n0.000000 0.000000 0.395745 Na\n0.329229 0.000000 0.679979 Li\n0.670771 0.670771 0.679979 Li\n0.000000 0.329229 0.679979 Li\n0.333325 0.000000 0.316410 Li\n0.666675 0.666675 0.316410 Li\n0.000000 0.333325 0.316410 Li\n0.165191 0.000000 0.806174 Li\n0.834809 0.834809 0.806174 Li\n0.000000 0.165191 0.806174 Li\n0.494188 0.164742 0.808821 Li\n0.670554 0.505812 0.808821 Li\n0.835258 0.329446 0.808821 Li\n0.329446 0.835258 0.808821 Li\n0.505812 0.670554 0.808821 Li\n0.164742 0.494188 0.808821 Li\n0.172601 0.000000 0.177515 Li\n0.827399 0.827399 0.177515 Li\n0.000000 0.172601 0.177515 Li\n0.485690 0.485690 0.240730 Li\n0.000000 0.514310 0.240730 Li\n0.514310 0.000000 0.240730 Li\n0.189557 0.189557 0.315250 Li\n0.000000 0.810443 0.315250 Li\n0.810443 0.000000 0.315250 Li\n0.155533 0.155533 0.674095 Li\n0.000000 0.844467 0.674095 Li\n0.844467 0.000000 0.674095 Li\n0.242026 0.242026 0.963015 Li\n0.000000 0.757974 0.963015 Li\n0.757974 0.000000 0.963015 Li\n0.498780 0.336778 0.321332 Li\n0.837998 0.501220 0.321332 Li\n0.663222 0.162002 0.321332 Li\n0.162002 0.663222 0.321332 Li\n0.501220 0.837998 0.321332 Li\n0.336778 0.498780 0.321332 Li\n0.338278 0.190519 0.233047 Li\n0.852241 0.661722 0.233047 Li\n0.809481 0.147759 0.233047 Li\n0.147759 0.809481 0.233047 Li\n0.661722 0.852241 0.233047 Li\n0.190519 0.338278 0.233047 Li\n0.501420 0.169009 0.178424 Li\n0.667589 0.498580 0.178424 Li\n0.830991 0.332411 0.178424 Li\n0.332411 0.830991 0.178424 Li\n0.498580 0.667589 0.178424 Li\n0.169009 0.501420 0.178424 Li\n0.433350 0.338822 0.944734 Li\n0.905472 0.566650 0.944734 Li\n0.661178 0.094528 0.944734 Li\n0.094528 0.661178 0.944734 Li\n0.566650 0.905472 0.944734 Li\n0.338822 0.433350 0.944734 Li\n0.339351 0.339351 0.205422 Ge\n0.000000 0.660649 0.205422 Ge\n0.660649 0.000000 0.205422 Ge\n0.580224 0.334182 0.978665 Ge\n0.753958 0.419776 0.978665 Ge\n0.665818 0.246042 0.978665 Ge\n0.246042 0.665818 0.978665 Ge\n0.419776 0.753958 0.978665 Ge\n0.334182 0.580224 0.978665 Ge\n0.666667 0.333333 0.240353 Ge\n0.333333 0.666667 0.240353 Ge\n0.087661 0.087661 0.029027 Ge\n0.000000 0.912339 0.029027 Ge\n0.912339 0.000000 0.029027 Ge\n0.000000 0.000000 0.768575 Ge\n0.239565 0.084179 0.488035 Ge\n0.844614 0.760435 0.488035 Ge\n0.915821 0.155386 0.488035 Ge\n0.155386 0.915821 0.488035 Ge\n0.760435 0.844614 0.488035 Ge\n0.084179 0.239565 0.488035 Ge\n0.419679 0.176035 0.495671 Ge\n0.756357 0.580321 0.495671 Ge\n0.823965 0.243643 0.495671 Ge\n0.243643 0.823965 0.495671 Ge\n0.580321 0.756357 0.495671 Ge\n0.176035 0.419679 0.495671 Ge\n0.503486 0.091190 0.497720 Ge\n0.587704 0.496514 0.497720 Ge\n0.908810 0.412296 0.497720 Ge\n0.412296 0.908810 0.497720 Ge\n0.496514 0.587704 0.497720 Ge\n0.091190 0.503486 0.497720 Ge\n0.327882 0.175780 0.748654 Ge\n0.847898 0.672118 0.748654 Ge\n0.824220 0.152102 0.748654 Ge\n0.152102 0.824220 0.748654 Ge\n0.672118 0.847898 0.748654 Ge\n0.175780 0.327882 0.748654 Ge\n0.495716 0.495716 0.749927 Ge\n0.000000 0.504284 0.749927 Ge\n0.504284 0.000000 0.749927 Ge\n0.417286 0.000000 0.996231 Ge\n0.582714 0.582714 0.996231 Ge\n0.000000 0.417286 0.996231 Ge\n0.329932 0.087743 0.994662 Ge\n0.757812 0.670068 0.994662 Ge\n0.912257 0.242188 0.994662 Ge\n0.242188 0.912257 0.994662 Ge\n0.670068 0.757812 0.994662 Ge\n0.087743 0.329932 0.994662 Ge\n",
"nsites": 111,
"nelements": 3,
"elements": [
"Na",
"Li",
"Ge"
],
"chemical_system": "Ge-Li-Na",
"density": 3.3166762634178055,
"density_atomic": 0.05256938916094165,
"volume": 2111.4949549855432,
"volume_molar": 11.455603453110637,
"formula_full": "Na6 Li54 Ge51",
"formula_reduced": "Na2Li18Ge17",
"formula_anonymous": "A2B17C18",
"energy": -372.99656562,
"energy_per_atom": -3.3603294200000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.99656562,
"band_gap": 0.1501000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1668631,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.117000Z",
"spacegroup": 157
},
{
"id": "mp-676516",
"created_at": "2022-09-04T14:43:21.050015Z",
"structure_string": "Pr2 Pb17 Se20\n1.0\n2.204105 9.556378 0.000000\n-2.204105 9.556378 0.000000\n0.000000 6.031015 28.549340\nPr Pb Se\n2 17 20\ndirect\n0.403401 0.403401 0.903238 Pr\n0.596599 0.596599 0.096762 Pr\n0.698043 0.698043 0.949436 Pb\n0.202954 0.202954 0.201033 Pb\n0.301957 0.301957 0.050564 Pb\n0.801172 0.801172 0.297885 Pb\n0.905178 0.905178 0.144651 Pb\n0.398208 0.398208 0.401762 Pb\n0.497326 0.497326 0.252128 Pb\n0.000000 0.000000 0.500000 Pb\n0.101073 0.101073 0.350638 Pb\n0.701081 0.701081 0.448524 Pb\n0.601792 0.601792 0.598238 Pb\n0.198828 0.198828 0.702115 Pb\n0.298919 0.298919 0.551476 Pb\n0.898927 0.898927 0.649362 Pb\n0.797046 0.797046 0.798967 Pb\n0.502674 0.502674 0.747872 Pb\n0.094822 0.094822 0.855349 Pb\n0.548860 0.548860 0.920682 Se\n0.151874 0.151874 0.029652 Se\n0.745008 0.745008 0.122935 Se\n0.848126 0.848126 0.970348 Se\n0.451140 0.451140 0.079318 Se\n0.346806 0.346806 0.228468 Se\n0.951554 0.951554 0.323329 Se\n0.053314 0.053314 0.169903 Se\n0.549611 0.549611 0.424816 Se\n0.648704 0.648704 0.274288 Se\n0.248219 0.248219 0.377307 Se\n0.148622 0.148622 0.526550 Se\n0.851378 0.851378 0.473450 Se\n0.751781 0.751781 0.622693 Se\n0.450389 0.450389 0.575184 Se\n0.351296 0.351296 0.725712 Se\n0.048446 0.048446 0.676671 Se\n0.946686 0.946686 0.830097 Se\n0.653194 0.653194 0.771532 Se\n0.254992 0.254992 0.877065 Se\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Pr",
"Pb",
"Se"
],
"chemical_system": "Pb-Pr-Se",
"density": 7.432849065924865,
"density_atomic": 0.03242746050437176,
"volume": 1202.6843728555973,
"volume_molar": 18.571114315868538,
"formula_full": "Pr2 Pb17 Se20",
"formula_reduced": "Pr2Pb17Se20",
"formula_anonymous": "A2B17C20",
"energy": -179.97925352,
"energy_per_atom": -4.614852654358974,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.53925352,
"band_gap": 0.9068999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0094217,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.137000Z",
"spacegroup": 12
},
{
"id": "mp-675452",
"created_at": "2022-09-04T14:43:37.552925Z",
"structure_string": "Ti20 H2 N17\n1.0\n1.504123 7.810455 0.000000\n-1.504123 7.810455 0.000000\n0.000000 4.622648 16.296889\nTi H N\n20 2 17\ndirect\n0.300203 0.300203 0.923475 Ti\n0.895417 0.895417 0.026329 Ti\n0.499496 0.499496 0.129358 Ti\n0.100530 0.100530 0.221162 Ti\n0.703712 0.703712 0.323886 Ti\n0.496325 0.496325 0.376239 Ti\n0.099136 0.099136 0.476892 Ti\n0.298869 0.298869 0.426657 Ti\n0.701131 0.701131 0.573343 Ti\n0.900864 0.900864 0.523108 Ti\n0.503675 0.503675 0.623761 Ti\n0.296288 0.296288 0.676114 Ti\n0.100036 0.100036 0.726554 Ti\n0.899470 0.899470 0.778838 Ti\n0.500504 0.500504 0.870642 Ti\n0.699592 0.699592 0.825262 Ti\n0.104583 0.104583 0.973671 Ti\n0.699797 0.699797 0.076525 Ti\n0.300408 0.300408 0.174738 Ti\n0.899964 0.899964 0.273446 Ti\n0.100260 0.100260 0.350149 H\n0.899740 0.899740 0.649851 H\n0.099217 0.099217 0.600165 N\n0.700647 0.700647 0.699212 N\n0.300679 0.300679 0.798874 N\n0.900793 0.900793 0.900831 N\n0.099207 0.099207 0.099169 N\n0.699321 0.699321 0.201126 N\n0.901038 0.901038 0.148622 N\n0.299353 0.299353 0.300788 N\n0.500072 0.500072 0.250927 N\n0.900783 0.900783 0.399835 N\n0.699762 0.699762 0.449585 N\n0.300238 0.300238 0.550415 N\n0.500000 0.500000 0.500000 N\n0.499928 0.499928 0.749073 N\n0.098962 0.098962 0.851378 N\n0.698184 0.698184 0.951048 N\n0.301816 0.301816 0.048952 N\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Ti",
"H",
"N"
],
"chemical_system": "H-N-Ti",
"density": 5.193011323905049,
"density_atomic": 0.10185215377158502,
"volume": 382.90795585395193,
"volume_molar": 5.912629764811192,
"formula_full": "Ti20 H2 N17",
"formula_reduced": "Ti20H2N17",
"formula_anonymous": "A2B17C20",
"energy": -374.42665186,
"energy_per_atom": -9.600683381025641,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.93165186,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1068848,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.058000Z",
"spacegroup": 12
},
{
"id": "mp-530781",
"created_at": "2022-09-04T14:41:51.992765Z",
"structure_string": "Na2 W17 O51\n1.0\n29.246849 -0.005983 58.498905\n6.881381 3.846207 13.764170\n-0.000386 -0.000622 8.602973\nNa W O\n2 17 51\ndirect\n0.470508 0.000261 0.000169 Na\n0.941257 0.999724 0.999855 Na\n0.029927 0.497569 0.502519 W\n0.089417 0.497510 0.494779 W\n0.148044 0.498279 0.497583 W\n0.205887 0.499988 0.499987 W\n0.263714 0.501743 0.502449 W\n0.322347 0.502509 0.505216 W\n0.381840 0.502429 0.497502 W\n0.440076 0.505080 0.499970 W\n0.500572 0.495604 0.502482 W\n0.558961 0.497762 0.504383 W\n0.618529 0.497079 0.497084 W\n0.676819 0.499861 0.498545 W\n0.734948 0.500145 0.501445 W\n0.793236 0.502925 0.502899 W\n0.852799 0.502252 0.495624 W\n0.911189 0.504413 0.497516 W\n0.971691 0.494913 0.500041 W\n0.028710 0.999557 0.504497 O\n0.028478 0.504768 0.000516 O\n0.088243 0.999686 0.500400 O\n0.999434 0.504496 0.495630 O\n0.086888 0.504539 0.000042 O\n0.147034 0.999876 0.500396 O\n0.058922 0.499540 0.500011 O\n0.205882 0.000003 0.499998 O\n0.147105 0.499816 0.999816 O\n0.116003 0.504489 0.504760 O\n0.264729 0.000124 0.499590 O\n0.205882 0.500001 0.999999 O\n0.176588 0.499690 0.499787 O\n0.323523 0.000306 0.499617 O\n0.264659 0.500173 0.000189 O\n0.235180 0.500294 0.500209 O\n0.324879 0.495461 0.999950 O\n0.383060 0.000433 0.495502 O\n0.295756 0.495535 0.495244 O\n0.441495 0.999962 0.495267 O\n0.383289 0.495224 0.999470 O\n0.352847 0.500439 0.499978 O\n0.499685 0.000301 0.504435 O\n0.441133 0.500219 0.999836 O\n0.412323 0.495536 0.504360 O\n0.500088 0.499989 0.999503 O\n0.558165 0.999599 0.504075 O\n0.470622 0.500057 0.499639 O\n0.617468 0.000458 0.500506 O\n0.557929 0.504995 0.999873 O\n0.528954 0.504482 0.495070 O\n0.616411 0.504343 0.999621 O\n0.676512 0.999737 0.500271 O\n0.588361 0.499578 0.499814 O\n0.735256 0.000254 0.499724 O\n0.676343 0.500385 0.000130 O\n0.645537 0.504168 0.504570 O\n0.735422 0.499618 0.999858 O\n0.794298 0.999542 0.499505 O\n0.705879 0.500017 0.499992 O\n0.795353 0.495664 0.000374 O\n0.853596 0.000407 0.495907 O\n0.766235 0.495802 0.495414 O\n0.912078 0.999707 0.495571 O\n0.853835 0.494997 0.000136 O\n0.823401 0.500428 0.500199 O\n0.970271 0.000035 0.504745 O\n0.911676 0.500012 0.000506 O\n0.882812 0.495507 0.504945 O\n0.970631 0.499778 0.000156 O\n0.941147 0.499929 0.500344 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Na",
"W",
"O"
],
"chemical_system": "Na-O-W",
"density": 6.8385192669267605,
"density_atomic": 0.07230025760988024,
"volume": 968.184655408947,
"volume_molar": 8.329348966492534,
"formula_full": "Na2 W17 O51",
"formula_reduced": "Na2(WO3)17",
"formula_anonymous": "A2B17C51",
"energy": -628.7537404300001,
"energy_per_atom": -8.982196291857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -518.27074043,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2137618,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.517000Z",
"spacegroup": 2
},
{
"id": "mp-1217865",
"created_at": "2022-09-04T14:48:24.953806Z",
"structure_string": "Ta19 Ni18 Mo2\n1.0\n2.458511 -4.258265 0.000000\n2.458511 4.258265 0.000000\n0.000000 0.000000 27.070509\nTa Ni Mo\n19 18 2\ndirect\n0.666667 0.333333 0.320948 Ta\n0.000000 0.000000 0.654311 Ta\n0.333333 0.666667 0.987629 Ta\n0.666667 0.333333 0.012371 Ta\n0.000000 0.000000 0.345689 Ta\n0.333333 0.666667 0.679052 Ta\n0.666667 0.333333 0.215914 Ta\n0.000000 0.000000 0.549050 Ta\n0.333333 0.666667 0.882254 Ta\n0.666667 0.333333 0.117746 Ta\n0.000000 0.000000 0.450950 Ta\n0.333333 0.666667 0.784086 Ta\n0.333333 0.666667 0.169120 Ta\n0.666667 0.333333 0.502769 Ta\n0.000000 0.000000 0.835524 Ta\n0.000000 0.000000 0.164476 Ta\n0.333333 0.666667 0.497231 Ta\n0.666667 0.333333 0.830880 Ta\n0.000000 0.000000 0.000000 Ta\n0.169441 0.830559 0.078205 Ni\n0.501532 0.498468 0.411252 Ni\n0.834832 0.165168 0.744467 Ni\n0.661118 0.830559 0.078205 Ni\n0.996936 0.498468 0.411252 Ni\n0.330336 0.165168 0.744467 Ni\n0.169441 0.338882 0.078205 Ni\n0.501532 0.003064 0.411252 Ni\n0.834832 0.669664 0.744467 Ni\n0.165168 0.834832 0.255533 Ni\n0.498468 0.501532 0.588748 Ni\n0.830559 0.169441 0.921795 Ni\n0.669664 0.834832 0.255533 Ni\n0.003064 0.501532 0.588748 Ni\n0.338882 0.169441 0.921795 Ni\n0.165168 0.330336 0.255533 Ni\n0.498468 0.996936 0.588748 Ni\n0.830559 0.661118 0.921795 Ni\n0.333333 0.666667 0.333384 Mo\n0.666667 0.333333 0.666616 Mo\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Ta",
"Ni",
"Mo"
],
"chemical_system": "Mo-Ni-Ta",
"density": 13.729492961578774,
"density_atomic": 0.06880711501723272,
"volume": 566.8018487656758,
"volume_molar": 8.752206452038799,
"formula_full": "Ta19 Ni18 Mo2",
"formula_reduced": "Ta19(Ni9Mo)2",
"formula_anonymous": "A2B18C19",
"energy": -361.20217211,
"energy_per_atom": -9.261594156666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -361.20217211,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5187549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:31.095000Z",
"spacegroup": 164
},
{
"id": "mp-1178471",
"created_at": "2022-09-04T14:40:04.300704Z",
"structure_string": "Cs4 B36 O54\n1.0\n6.104317 -6.465808 0.000000\n6.104317 6.465808 0.000000\n0.000000 0.000000 15.392168\nCs B O\n4 36 54\ndirect\n0.515921 0.994686 0.382217 Cs\n0.484079 0.005314 0.882217 Cs\n0.005314 0.484079 0.117783 Cs\n0.994686 0.515921 0.617783 Cs\n0.840759 0.082453 0.201813 B\n0.164651 0.036113 0.064752 B\n0.682893 0.147465 0.079604 B\n0.318433 0.118434 0.185401 B\n0.716054 0.148589 0.651860 B\n0.264810 0.114988 0.604374 B\n0.917547 0.159241 0.298187 B\n0.036113 0.164651 0.935248 B\n0.851411 0.283946 0.848140 B\n0.114988 0.264810 0.395626 B\n0.852535 0.317106 0.420396 B\n0.118434 0.318433 0.814599 B\n0.640351 0.359649 0.750000 B\n0.334976 0.334976 0.500000 B\n0.428287 0.376134 0.241818 B\n0.576030 0.395518 0.017035 B\n0.604482 0.423970 0.482965 B\n0.376134 0.428287 0.758182 B\n0.623866 0.571713 0.258182 B\n0.395518 0.576030 0.982965 B\n0.571713 0.623866 0.741818 B\n0.423970 0.604482 0.517035 B\n0.665024 0.665024 0.000000 B\n0.359649 0.640351 0.250000 B\n0.881566 0.681567 0.314599 B\n0.147465 0.682894 0.920396 B\n0.885012 0.735190 0.895626 B\n0.148589 0.716054 0.348140 B\n0.963887 0.835349 0.435248 B\n0.082453 0.840759 0.798187 B\n0.735190 0.885012 0.104374 B\n0.283946 0.851411 0.151860 B\n0.681567 0.881566 0.685401 B\n0.317106 0.852535 0.579604 B\n0.835349 0.963887 0.564752 B\n0.159241 0.917547 0.701813 B\n0.656017 0.030534 0.703247 O\n0.339230 0.003906 0.559495 O\n0.065653 0.065653 0.000000 O\n0.799177 0.110182 0.577993 O\n0.180888 0.067876 0.679581 O\n0.220380 0.151871 0.118192 O\n0.783600 0.189619 0.146065 O\n0.889818 0.200823 0.922007 O\n0.067876 0.180889 0.320419 O\n0.810381 0.216400 0.353935 O\n0.151871 0.220380 0.881808 O\n0.596912 0.245118 0.037167 O\n0.397843 0.222145 0.232747 O\n0.702512 0.293018 0.670731 O\n0.270289 0.258450 0.579002 O\n0.706982 0.297488 0.829269 O\n0.258450 0.270289 0.420998 O\n0.498229 0.309298 0.488313 O\n0.476973 0.322362 0.757842 O\n0.969466 0.343983 0.796753 O\n0.003906 0.339230 0.440505 O\n0.754882 0.403088 0.462833 O\n0.222145 0.397843 0.767253 O\n0.581140 0.418860 0.250000 O\n0.427425 0.427425 0.000000 O\n0.322362 0.476973 0.242158 O\n0.690702 0.501771 0.011687 O\n0.677638 0.523027 0.742158 O\n0.309298 0.498229 0.511687 O\n0.572575 0.572575 0.500000 O\n0.418860 0.581140 0.750000 O\n0.777855 0.602157 0.267253 O\n0.245118 0.596912 0.962833 O\n0.996094 0.660770 0.940505 O\n0.030534 0.656017 0.296753 O\n0.523027 0.677638 0.257842 O\n0.501771 0.690702 0.988313 O\n0.741550 0.729711 0.920998 O\n0.293018 0.702512 0.329269 O\n0.729711 0.741550 0.079002 O\n0.297488 0.706982 0.170731 O\n0.602157 0.777855 0.732747 O\n0.403088 0.754882 0.537167 O\n0.848129 0.779620 0.381808 O\n0.189619 0.783600 0.853935 O\n0.932124 0.819111 0.820419 O\n0.110182 0.799177 0.422007 O\n0.779620 0.848129 0.618192 O\n0.216400 0.810381 0.646065 O\n0.819112 0.932124 0.179581 O\n0.200823 0.889818 0.077993 O\n0.934347 0.934347 0.500000 O\n0.660770 0.996094 0.059495 O\n0.343983 0.969466 0.203247 O\n",
"nsites": 94,
"nelements": 3,
"elements": [
"Cs",
"B",
"O"
],
"chemical_system": "B-Cs-O",
"density": 2.439188874771598,
"density_atomic": 0.07736386887426173,
"volume": 1215.0374763803075,
"volume_molar": 7.784177352592965,
"formula_full": "Cs4 B36 O54",
"formula_reduced": "Cs2(B2O3)9",
"formula_anonymous": "A2B18C27",
"energy": -771.5073874099999,
"energy_per_atom": -8.207525397978722,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -734.40938741,
"band_gap": 5.0938,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.61e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.517000Z",
"spacegroup": 20
}
]
}