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=formation_energy&page=1713",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=1711",
"results": [
{
"id": "mp-556756",
"created_at": "2022-09-04T14:46:13.053309Z",
"structure_string": "K4 Sb8 P4 O32\n1.0\n3.597549 6.258786 0.000000\n-3.597549 6.258786 0.000000\n0.000000 1.594869 15.175208\nK Sb P O\n4 8 4 32\ndirect\n0.150356 0.907252 0.115547 K\n0.907252 0.150356 0.615547 K\n0.849644 0.092748 0.884453 K\n0.092748 0.849644 0.384453 K\n0.621572 0.875722 0.246681 Sb\n0.191382 0.454845 0.936651 Sb\n0.454845 0.191382 0.436651 Sb\n0.378428 0.124278 0.753319 Sb\n0.808618 0.545155 0.063349 Sb\n0.875722 0.621572 0.746681 Sb\n0.124278 0.378428 0.253319 Sb\n0.545155 0.808618 0.563349 Sb\n0.713605 0.488496 0.394103 P\n0.511504 0.286395 0.105897 P\n0.488496 0.713605 0.894103 P\n0.286395 0.511504 0.605897 P\n0.404818 0.245535 0.031974 O\n0.254585 0.413769 0.354937 O\n0.673134 0.071388 0.152943 O\n0.326866 0.928612 0.847057 O\n0.979982 0.339720 0.158736 O\n0.561099 0.661478 0.326644 O\n0.000008 0.332844 0.972105 O\n0.661478 0.561099 0.826644 O\n0.438901 0.338522 0.673356 O\n0.245535 0.404818 0.531974 O\n0.928612 0.326866 0.347057 O\n0.060658 0.304919 0.753457 O\n0.020018 0.660280 0.841264 O\n0.338522 0.438901 0.173356 O\n0.999992 0.667156 0.027895 O\n0.304919 0.060658 0.253457 O\n0.382297 0.646874 0.562170 O\n0.667156 0.999992 0.527895 O\n0.332844 0.000008 0.472105 O\n0.353126 0.617703 0.937830 O\n0.695081 0.939342 0.746543 O\n0.660280 0.020018 0.341264 O\n0.745415 0.586231 0.645063 O\n0.646874 0.382297 0.062170 O\n0.595182 0.754465 0.968026 O\n0.339720 0.979982 0.658736 O\n0.754465 0.595182 0.468026 O\n0.617703 0.353126 0.437830 O\n0.586231 0.745415 0.145063 O\n0.071388 0.673134 0.652943 O\n0.939342 0.695081 0.246543 O\n0.413769 0.254585 0.854937 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Sb",
"P",
"O"
],
"chemical_system": "K-O-P-Sb",
"density": 4.2920439217291495,
"density_atomic": 0.07023923435641392,
"volume": 683.3787475022051,
"volume_molar": 8.573756270522454,
"formula_full": "K4 Sb8 P4 O32",
"formula_reduced": "KSb2PO8",
"formula_anonymous": "ABC2D8",
"energy": -324.05571978,
"energy_per_atom": -6.75116082875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.07171978,
"band_gap": 2.7979000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000124,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.225000Z",
"spacegroup": 15
},
{
"id": "mp-1224299",
"created_at": "2022-09-04T14:46:13.077477Z",
"structure_string": "Ho2 Ga4 Fe13 C2\n1.0\n6.508276 0.000000 0.000000\n0.869598 6.467104 0.000000\n0.884103 0.678953 6.520419\nHo Ga Fe C\n2 4 13 2\ndirect\n0.662664 0.661249 0.662726 Ho\n0.334836 0.338297 0.335990 Ho\n0.850107 0.329691 0.327444 Ga\n0.648588 0.659721 0.136526 Ga\n0.658447 0.149974 0.671285 Ga\n0.166658 0.663620 0.665302 Ga\n0.712759 0.993593 0.287967 Fe\n0.007400 0.289078 0.714735 Fe\n0.283575 0.714712 0.003636 Fe\n0.001134 0.712603 0.286257 Fe\n0.711507 0.284703 0.999418 Fe\n0.291238 0.006573 0.713676 Fe\n0.904670 0.907679 0.909094 Fe\n0.095984 0.094365 0.090742 Fe\n0.003712 0.501343 0.998895 Fe\n0.492168 0.004767 0.005620 Fe\n0.004044 0.997515 0.497937 Fe\n0.341712 0.341951 0.865621 Fe\n0.340186 0.858548 0.335819 Fe\n0.491343 0.988983 0.491685 C\n0.997269 0.501035 0.499625 C\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ho",
"Ga",
"Fe",
"C"
],
"chemical_system": "C-Fe-Ga-Ho",
"density": 8.22129501199195,
"density_atomic": 0.07651877053822802,
"volume": 274.44246493098854,
"volume_molar": 7.870148353979889,
"formula_full": "Ho2 Ga4 Fe13 C2",
"formula_reduced": "Ho2Ga4Fe13C2",
"formula_anonymous": "A2B2C4D13",
"energy": -148.41970288,
"energy_per_atom": -7.067604899047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.41970288,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3521285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.668000Z",
"spacegroup": 1
},
{
"id": "mp-1029297",
"created_at": "2022-09-04T14:46:13.087604Z",
"structure_string": "Li2 Zr4 N6\n1.0\n3.338844 -5.738323 0.000000\n3.338844 5.738323 0.000000\n0.000000 0.000000 4.430814\nLi Zr N\n2 4 6\ndirect\n0.633894 0.633894 0.750000 Li\n0.366106 0.366106 0.250000 Li\n0.018200 0.336386 0.750000 Zr\n0.336386 0.018200 0.750000 Zr\n0.981800 0.663614 0.250000 Zr\n0.663614 0.981800 0.250000 Zr\n0.966564 0.330546 0.250000 N\n0.330546 0.966564 0.250000 N\n0.033436 0.669454 0.750000 N\n0.669454 0.033436 0.750000 N\n0.686579 0.686579 0.250000 N\n0.313421 0.313421 0.750000 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Zr",
"N"
],
"chemical_system": "Li-N-Zr",
"density": 4.526524685094861,
"density_atomic": 0.07067838425544072,
"volume": 169.78316816964102,
"volume_molar": 8.520484478302748,
"formula_full": "Li2 Zr4 N6",
"formula_reduced": "LiZr2N3",
"formula_anonymous": "AB2C3",
"energy": -106.24430912999998,
"energy_per_atom": -8.853692427499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.07830913,
"band_gap": 2.1416,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.810000Z",
"spacegroup": 63
},
{
"id": "mp-1183678",
"created_at": "2022-09-04T14:46:13.088560Z",
"structure_string": "Co1 H3\n1.0\n2.611335 0.000000 0.000000\n0.000000 2.611335 0.000000\n0.000000 0.000000 2.611335\nCo H\n1 3\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.500000 H\n0.500000 0.500000 0.000000 H\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Co",
"H"
],
"chemical_system": "Co-H",
"density": 5.777657780423185,
"density_atomic": 0.224632309538099,
"volume": 17.806877417701017,
"volume_molar": 2.6808880576365213,
"formula_full": "Co1 H3",
"formula_reduced": "CoH3",
"formula_anonymous": "AB3",
"energy": -16.80960588,
"energy_per_atom": -4.20240147,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.27260588,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011384,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.217000Z",
"spacegroup": 221
},
{
"id": "mp-1042658",
"created_at": "2022-09-04T14:46:13.089998Z",
"structure_string": "Mg3 Fe4 Sb6 O24\n1.0\n6.927379 0.000000 0.000000\n-1.823426 8.116677 0.000000\n-2.790710 -3.197531 9.360647\nMg Fe Sb O\n3 4 6 24\ndirect\n0.000000 0.500000 0.500000 Mg\n0.277554 0.283877 0.786746 Mg\n0.722446 0.716123 0.213254 Mg\n0.376283 0.957082 0.609414 Fe\n0.623717 0.042918 0.390586 Fe\n0.043712 0.210695 0.013206 Fe\n0.956288 0.789305 0.986794 Fe\n0.781292 0.346850 0.725636 Sb\n0.218708 0.653150 0.274364 Sb\n0.890923 0.894105 0.667300 Sb\n0.396270 0.725848 0.874017 Sb\n0.109077 0.105895 0.332700 Sb\n0.603730 0.274152 0.125983 Sb\n0.856810 0.661176 0.580100 O\n0.143190 0.338824 0.419900 O\n0.244366 0.500381 0.738089 O\n0.755634 0.499619 0.261911 O\n0.789248 0.296308 0.533991 O\n0.210752 0.703692 0.466009 O\n0.661622 0.971417 0.577296 O\n0.338378 0.028583 0.422704 O\n0.655597 0.749220 0.015765 O\n0.344403 0.250780 0.984235 O\n0.489718 0.778080 0.280877 O\n0.510282 0.221920 0.719123 O\n0.135633 0.034185 0.648390 O\n0.068648 0.051327 0.133216 O\n0.931352 0.948673 0.866784 O\n0.549672 0.125650 0.233273 O\n0.450328 0.874350 0.766727 O\n0.198440 0.425741 0.172342 O\n0.801560 0.574259 0.827658 O\n0.995853 0.267311 0.828652 O\n0.004147 0.732689 0.171348 O\n0.234261 0.789893 0.986982 O\n0.765739 0.210107 0.013018 O\n0.864367 0.965815 0.351610 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-Mg-O-Sb",
"density": 4.45116779475243,
"density_atomic": 0.07029891850140477,
"volume": 526.3238864657732,
"volume_molar": 8.566477107154444,
"formula_full": "Mg3 Fe4 Sb6 O24",
"formula_reduced": "Mg3Fe4(SbO4)6",
"formula_anonymous": "A3B4C6D24",
"energy": -251.75663863,
"energy_per_atom": -6.804233476486487,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.24463863,
"band_gap": 1.7163,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0001338,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.850000Z",
"spacegroup": 2
},
{
"id": "mp-623038",
"created_at": "2022-09-04T14:46:13.097770Z",
"structure_string": "Nb40 As24\n1.0\n3.540661 0.000000 0.000000\n0.000000 11.886265 0.000000\n0.000000 0.000000 26.330929\nNb As\n40 24\ndirect\n0.250000 0.416632 0.533095 Nb\n0.250000 0.932740 0.397369 Nb\n0.250000 0.289020 0.876527 Nb\n0.750000 0.789020 0.623473 Nb\n0.750000 0.055750 0.849060 Nb\n0.250000 0.555750 0.650940 Nb\n0.750000 0.381069 0.224091 Nb\n0.750000 0.147637 0.136725 Nb\n0.750000 0.303310 0.453824 Nb\n0.750000 0.444250 0.349060 Nb\n0.250000 0.944250 0.150940 Nb\n0.750000 0.894411 0.498345 Nb\n0.750000 0.039538 0.323124 Nb\n0.250000 0.344937 0.738786 Nb\n0.750000 0.196690 0.953824 Nb\n0.750000 0.432740 0.102631 Nb\n0.250000 0.881069 0.275909 Nb\n0.250000 0.155063 0.238786 Nb\n0.750000 0.916632 0.966905 Nb\n0.250000 0.803310 0.046176 Nb\n0.250000 0.852363 0.863275 Nb\n0.250000 0.960462 0.676876 Nb\n0.750000 0.352363 0.636725 Nb\n0.250000 0.083368 0.033095 Nb\n0.750000 0.710980 0.123473 Nb\n0.750000 0.118931 0.724091 Nb\n0.750000 0.460462 0.823124 Nb\n0.750000 0.844937 0.761214 Nb\n0.750000 0.655063 0.261214 Nb\n0.250000 0.618931 0.775909 Nb\n0.750000 0.605589 0.998345 Nb\n0.750000 0.583368 0.466905 Nb\n0.750000 0.067260 0.602631 Nb\n0.250000 0.539538 0.176876 Nb\n0.250000 0.394411 0.001655 Nb\n0.250000 0.567260 0.897369 Nb\n0.250000 0.647637 0.363275 Nb\n0.250000 0.105589 0.501655 Nb\n0.250000 0.696690 0.546176 Nb\n0.250000 0.210980 0.376527 Nb\n0.250000 0.051851 0.923616 As\n0.750000 0.807685 0.343275 As\n0.750000 0.692315 0.843275 As\n0.750000 0.246960 0.802388 As\n0.750000 0.503458 0.720177 As\n0.750000 0.080399 0.427508 As\n0.250000 0.003458 0.779823 As\n0.250000 0.746960 0.697612 As\n0.250000 0.919601 0.572492 As\n0.750000 0.948149 0.076384 As\n0.750000 0.419601 0.927508 As\n0.750000 0.249087 0.549144 As\n0.750000 0.250913 0.049144 As\n0.750000 0.996542 0.220177 As\n0.250000 0.749087 0.950856 As\n0.750000 0.551851 0.576384 As\n0.250000 0.753040 0.197612 As\n0.250000 0.580399 0.072492 As\n0.250000 0.448149 0.423616 As\n0.250000 0.750913 0.450856 As\n0.250000 0.192315 0.656725 As\n0.250000 0.307685 0.156725 As\n0.750000 0.253040 0.302388 As\n0.250000 0.496542 0.279823 As\n",
"nsites": 64,
"nelements": 2,
"elements": [
"Nb",
"As"
],
"chemical_system": "As-Nb",
"density": 8.263220578756755,
"density_atomic": 0.057754261668043524,
"volume": 1108.1433326575163,
"volume_molar": 10.427179892998545,
"formula_full": "Nb40 As24",
"formula_reduced": "Nb5As3",
"formula_anonymous": "A3B5",
"energy": -552.05522039,
"energy_per_atom": -8.62586281859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -552.05522039,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0091619,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.363000Z",
"spacegroup": 62
},
{
"id": "mp-1218439",
"created_at": "2022-09-04T14:46:13.105843Z",
"structure_string": "Sr4 Tl1 Cu2 Bi1 O10\n1.0\n-2.644376 2.644376 9.132675\n2.644376 -2.644376 9.132675\n2.644376 2.644376 -9.132675\nSr Tl Cu Bi O\n4 1 2 1 10\ndirect\n0.352027 0.852027 0.500000 Sr\n0.852027 0.352027 0.500000 Sr\n0.147973 0.647973 0.500000 Sr\n0.647973 0.147973 0.500000 Sr\n0.500000 0.500000 0.000000 Tl\n0.752855 0.752855 0.000000 Cu\n0.247145 0.247145 0.000000 Cu\n0.000000 0.000000 0.000000 Bi\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.879593 0.879593 0.000000 O\n0.385948 0.385948 0.000000 O\n0.614052 0.614052 0.000000 O\n0.120407 0.120407 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Sr",
"Tl",
"Cu",
"Bi",
"O"
],
"chemical_system": "Bi-Cu-O-Sr-Tl",
"density": 6.831535902846109,
"density_atomic": 0.07046413046531123,
"volume": 255.44911831220585,
"volume_molar": 8.546391930522208,
"formula_full": "Sr4 Tl1 Cu2 Bi1 O10",
"formula_reduced": "Sr4TlCu2BiO10",
"formula_anonymous": "ABC2D4E10",
"energy": -107.74153832,
"energy_per_atom": -5.985641017777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.87153832,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0931148,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.318000Z",
"spacegroup": 139
},
{
"id": "mp-1096930",
"created_at": "2022-09-04T14:46:13.209835Z",
"structure_string": "Cu1 Ag2 O2\n1.0\n-2.027106 2.027106 4.273164\n2.027106 -2.027106 4.273164\n2.027106 2.027106 -4.273164\nCu Ag O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cu",
"Ag",
"O"
],
"chemical_system": "Ag-Cu-O",
"density": 7.359351036365496,
"density_atomic": 0.07118812163818536,
"volume": 70.23643671078402,
"volume_molar": 8.459474167063455,
"formula_full": "Cu1 Ag2 O2",
"formula_reduced": "Cu(AgO)2",
"formula_anonymous": "AB2C2",
"energy": -21.46254274,
"energy_per_atom": -4.292508548,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.08854274,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.382000Z",
"spacegroup": 139
},
{
"id": "mp-600078",
"created_at": "2022-09-04T14:46:13.053492Z",
"structure_string": "Si18 O36\n1.0\n-3.606965 3.606965 21.172404\n3.606965 -3.606965 21.172404\n3.606965 3.606965 -21.172404\nSi O\n18 36\ndirect\n0.189072 0.482126 0.293054 Si\n0.232126 0.439072 0.793054 Si\n0.646017 0.439072 0.206946 Si\n0.560928 0.353983 0.793054 Si\n0.560928 0.767874 0.206946 Si\n0.189072 0.896017 0.706946 Si\n0.103983 0.810928 0.293054 Si\n0.517874 0.810928 0.706946 Si\n0.306114 0.087067 0.219047 Si\n0.837067 0.118020 0.280953 Si\n0.837067 0.556114 0.719047 Si\n0.443886 0.162933 0.280953 Si\n0.881980 0.162933 0.719047 Si\n0.868020 0.087067 0.780953 Si\n0.912933 0.131980 0.219047 Si\n0.912933 0.693886 0.780953 Si\n0.250000 0.750000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.227538 0.543177 0.315639 O\n0.293177 0.477538 0.815639 O\n0.661899 0.477538 0.184361 O\n0.522462 0.338101 0.815639 O\n0.522462 0.706823 0.184361 O\n0.227538 0.911899 0.684361 O\n0.088101 0.772462 0.315639 O\n0.456823 0.772462 0.684361 O\n0.992006 0.362096 0.997837 O\n0.112096 0.614259 0.870090 O\n0.744169 0.242006 0.129910 O\n0.757994 0.255831 0.870090 O\n0.385741 0.887904 0.129910 O\n0.364259 0.994169 0.002163 O\n0.005831 0.635741 0.997837 O\n0.637904 0.007994 0.002163 O\n0.757994 0.887904 0.502163 O\n0.637904 0.635741 0.629910 O\n0.005831 0.007994 0.370090 O\n0.992006 0.994169 0.629910 O\n0.364259 0.362096 0.370090 O\n0.385741 0.255831 0.497837 O\n0.744169 0.614259 0.502163 O\n0.112096 0.242006 0.497837 O\n0.173328 0.673328 0.500000 O\n0.423328 0.423328 0.000000 O\n0.576672 0.576672 0.000000 O\n0.326672 0.826672 0.500000 O\n0.078736 0.078736 0.000000 O\n0.828736 0.328736 0.500000 O\n0.671264 0.171264 0.500000 O\n0.921264 0.921264 0.000000 O\n0.375000 0.125000 0.250000 O\n0.875000 0.125000 0.250000 O\n0.875000 0.625000 0.750000 O\n0.875000 0.125000 0.750000 O\n",
"nsites": 54,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6299286303813019,
"density_atomic": 0.04900943995836996,
"volume": 1101.828546620185,
"volume_molar": 12.287715928024033,
"formula_full": "Si18 O36",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -450.9355023700001,
"energy_per_atom": -8.350657451296298,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -426.20350237,
"band_gap": 5.6143,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.98e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.187000Z",
"spacegroup": 141
},
{
"id": "mp-27824",
"created_at": "2022-09-04T14:46:13.057859Z",
"structure_string": "P2 I2 Cl12\n1.0\n10.094117 0.000000 0.000000\n0.000000 10.094117 0.000000\n0.000000 0.000000 5.660678\nP I Cl\n2 2 12\ndirect\n0.000000 0.000000 0.500000 P\n0.500000 0.500000 0.500000 P\n0.000000 0.500000 0.117953 I\n0.500000 0.000000 0.882047 I\n0.319517 0.819517 0.884684 Cl\n0.076899 0.137856 0.705534 Cl\n0.180483 0.319517 0.115316 Cl\n0.680483 0.180483 0.884684 Cl\n0.362144 0.423101 0.705534 Cl\n0.819517 0.680483 0.115316 Cl\n0.576899 0.362144 0.294466 Cl\n0.137856 0.923101 0.294466 Cl\n0.423101 0.637856 0.294466 Cl\n0.637856 0.576899 0.705534 Cl\n0.862144 0.076899 0.294466 Cl\n0.923101 0.862144 0.705534 Cl\n",
"nsites": 16,
"nelements": 3,
"elements": [
"P",
"I",
"Cl"
],
"chemical_system": "Cl-I-P",
"density": 2.1339044670864706,
"density_atomic": 0.02774053692726899,
"volume": 576.7732629670904,
"volume_molar": 21.708811101201963,
"formula_full": "P2 I2 Cl12",
"formula_reduced": "PICl6",
"formula_anonymous": "ABC6",
"energy": -51.70067807,
"energy_per_atom": -3.231292379375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.33267807,
"band_gap": 1.7907,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002927,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.241000Z",
"spacegroup": 113
},
{
"id": "mp-1371600",
"created_at": "2022-09-04T14:46:13.060995Z",
"structure_string": "Mg4 Ag4 O10\n1.0\n3.999414 0.000000 0.000000\n0.000000 5.189641 0.000000\n0.000000 0.000000 10.902368\nMg Ag O\n4 4 10\ndirect\n0.500000 0.678142 0.405600 Mg\n0.500000 0.321858 0.594400 Mg\n0.500000 0.178142 0.094400 Mg\n0.500000 0.821858 0.905600 Mg\n0.000000 0.691713 0.133173 Ag\n0.000000 0.308287 0.866827 Ag\n0.000000 0.808287 0.633173 Ag\n0.000000 0.191713 0.366827 Ag\n0.000000 0.000000 0.000000 O\n0.000000 0.734713 0.848229 O\n0.000000 0.234713 0.651771 O\n0.000000 0.765287 0.348229 O\n0.500000 0.743364 0.599932 O\n0.500000 0.256636 0.400068 O\n0.000000 0.265287 0.151771 O\n0.500000 0.756636 0.099932 O\n0.000000 0.500000 0.500000 O\n0.500000 0.243364 0.900068 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mg",
"Ag",
"O"
],
"chemical_system": "Ag-Mg-O",
"density": 5.053780097092401,
"density_atomic": 0.07954593470577626,
"volume": 226.2843483652336,
"volume_molar": 7.570645542446181,
"formula_full": "Mg4 Ag4 O10",
"formula_reduced": "Mg2Ag2O5",
"formula_anonymous": "A2B2C5",
"energy": -89.43872817,
"energy_per_atom": -4.968818231666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.56872817,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.165000Z",
"spacegroup": 55
},
{
"id": "mp-11104",
"created_at": "2022-09-04T14:46:13.062637Z",
"structure_string": "Ho3 In3 Rh3\n1.0\n3.757840 -6.508770 0.000000\n3.757840 6.508770 0.000000\n0.000000 0.000000 3.927960\nHo In Rh\n3 3 3\ndirect\n0.000000 0.405972 0.500000 Ho\n0.594028 0.594028 0.500000 Ho\n0.405972 0.000000 0.500000 Ho\n0.257573 0.257573 0.000000 In\n0.000000 0.742427 0.000000 In\n0.742427 0.000000 0.000000 In\n0.333333 0.666667 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.666667 0.333333 0.000000 Rh\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ho",
"In",
"Rh"
],
"chemical_system": "Ho-In-Rh",
"density": 9.92069603080219,
"density_atomic": 0.04683906823821355,
"volume": 192.14728940012026,
"volume_molar": 12.857089149110891,
"formula_full": "Ho3 In3 Rh3",
"formula_reduced": "HoInRh",
"formula_anonymous": "ABC",
"energy": -50.87067514,
"energy_per_atom": -5.652297237777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.87067514,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001193,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.786000Z",
"spacegroup": 189
}
]
}