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=75",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=73",
"results": [
{
"id": "mp-223",
"created_at": "2022-09-04T14:39:09.481202Z",
"structure_string": "Ge3 O6\n1.0\n2.541862 -4.402633 0.000000\n2.541862 4.402633 0.000000\n0.000000 0.000000 5.759784\nGe O\n3 6\ndirect\n0.544952 0.544952 0.000000 Ge\n0.000000 0.455048 0.333333 Ge\n0.455048 0.000000 0.666667 Ge\n0.298548 0.397682 0.241687 O\n0.602318 0.900865 0.908353 O\n0.099135 0.701452 0.575020 O\n0.397682 0.298548 0.758313 O\n0.701452 0.099135 0.424980 O\n0.900865 0.602318 0.091647 O\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Ge",
"O"
],
"chemical_system": "Ge-O",
"density": 4.0435466400183255,
"density_atomic": 0.06981389420816331,
"volume": 128.9141667583361,
"volume_molar": 8.625991757520143,
"formula_full": "Ge3 O6",
"formula_reduced": "GeO2",
"formula_anonymous": "AB2",
"energy": -62.25018654,
"energy_per_atom": -6.9166873933333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.12818654,
"band_gap": 3.2493,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003578,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.780000Z",
"spacegroup": 154
},
{
"id": "mp-15740",
"created_at": "2022-09-04T14:39:08.174061Z",
"structure_string": "Sr4 Zn8 As8 O32\n1.0\n9.908130 0.000000 0.000000\n0.000000 8.743960 0.000000\n0.000000 0.299975 9.435859\nSr Zn As O\n4 8 8 32\ndirect\n0.916807 0.250039 0.615124 Sr\n0.416807 0.749961 0.884876 Sr\n0.083193 0.749961 0.384876 Sr\n0.583193 0.250039 0.115124 Sr\n0.686062 0.577637 0.450407 Zn\n0.186062 0.422363 0.049593 Zn\n0.313938 0.422363 0.549593 Zn\n0.813938 0.577637 0.950407 Zn\n0.926380 0.074005 0.220668 Zn\n0.426380 0.925995 0.279332 Zn\n0.073620 0.925995 0.779332 Zn\n0.573620 0.074005 0.720668 Zn\n0.416544 0.558353 0.250433 As\n0.916544 0.441647 0.249567 As\n0.583456 0.441647 0.749567 As\n0.083456 0.558353 0.750433 As\n0.204067 0.049228 0.062901 As\n0.704067 0.950772 0.437099 As\n0.795933 0.950772 0.937099 As\n0.295933 0.049228 0.562901 As\n0.430921 0.736734 0.167411 O\n0.930921 0.263266 0.332589 O\n0.569079 0.263266 0.832589 O\n0.069079 0.736734 0.667411 O\n0.633205 0.783430 0.499154 O\n0.133205 0.216570 0.000846 O\n0.366795 0.216570 0.500846 O\n0.866795 0.783430 0.999154 O\n0.701602 0.431216 0.616976 O\n0.201602 0.568784 0.883024 O\n0.298398 0.568784 0.383024 O\n0.798398 0.431216 0.116976 O\n0.706992 0.084345 0.567856 O\n0.206992 0.915655 0.932144 O\n0.293008 0.915655 0.432144 O\n0.793008 0.084345 0.067856 O\n0.875180 0.564570 0.382726 O\n0.375180 0.435430 0.117274 O\n0.124820 0.435430 0.617274 O\n0.624820 0.564570 0.882726 O\n0.897181 0.025768 0.802361 O\n0.397181 0.974232 0.697639 O\n0.102819 0.974232 0.197639 O\n0.602819 0.025768 0.302361 O\n0.934948 0.479707 0.812358 O\n0.434948 0.520293 0.687642 O\n0.065052 0.520293 0.187642 O\n0.565052 0.479707 0.312358 O\n0.631536 0.930268 0.880444 O\n0.131536 0.069732 0.619556 O\n0.368464 0.069732 0.119556 O\n0.868464 0.930268 0.380444 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Sr",
"Zn",
"As",
"O"
],
"chemical_system": "As-O-Sr-Zn",
"density": 4.032286771223366,
"density_atomic": 0.06360950891116347,
"volume": 817.4878393201052,
"volume_molar": 9.467359303796032,
"formula_full": "Sr4 Zn8 As8 O32",
"formula_reduced": "SrZn2(AsO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -323.25474667,
"energy_per_atom": -6.216437435961538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.27074667,
"band_gap": 2.8662,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0041438,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.553000Z",
"spacegroup": 14
},
{
"id": "mp-1019513",
"created_at": "2022-09-04T14:39:07.214092Z",
"structure_string": "Al6 P6 O24\n1.0\n4.947163 0.000000 0.000000\n0.000000 8.889131 0.000000\n0.000000 0.032176 11.021192\nAl P O\n6 6 24\ndirect\n0.465104 0.750000 0.500000 Al\n0.534896 0.250000 0.500000 Al\n0.750136 0.513116 0.834047 Al\n0.750136 0.986884 0.165953 Al\n0.249864 0.486884 0.165953 Al\n0.249864 0.013116 0.834047 Al\n0.032822 0.750000 0.000000 P\n0.967178 0.250000 0.000000 P\n0.755000 0.513166 0.333199 P\n0.755000 0.986834 0.666801 P\n0.245000 0.486834 0.666801 P\n0.245000 0.013166 0.333199 P\n0.052088 0.527831 0.294188 O\n0.052088 0.972169 0.705812 O\n0.947912 0.472169 0.705812 O\n0.947912 0.027831 0.294188 O\n0.583373 0.476249 0.219739 O\n0.583373 0.023751 0.780261 O\n0.416627 0.523751 0.780261 O\n0.416627 0.976249 0.219739 O\n0.850715 0.683093 0.900303 O\n0.850715 0.816907 0.099697 O\n0.149285 0.316907 0.099697 O\n0.149285 0.183093 0.900303 O\n0.665738 0.663643 0.388842 O\n0.665738 0.836357 0.611158 O\n0.334262 0.336357 0.611158 O\n0.334262 0.163643 0.388842 O\n0.783649 0.371592 0.944204 O\n0.783649 0.128408 0.055796 O\n0.216351 0.628408 0.055796 O\n0.216351 0.871592 0.944204 O\n0.733433 0.386177 0.427700 O\n0.733433 0.113823 0.572300 O\n0.266567 0.613823 0.572300 O\n0.266567 0.886177 0.427700 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 2.5069656740919326,
"density_atomic": 0.07427769294937396,
"volume": 484.6677188067326,
"volume_molar": 8.107603401339563,
"formula_full": "Al6 P6 O24",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -285.60699081,
"energy_per_atom": -7.9335275225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.11899081,
"band_gap": 5.6414,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.298000Z",
"spacegroup": 13
},
{
"id": "mp-18292",
"created_at": "2022-09-04T14:39:19.927031Z",
"structure_string": "La8 Mn2 S12 O2\n1.0\n4.754027 -8.234217 0.000000\n4.754027 8.234217 0.000000\n0.000000 0.000000 6.865941\nLa Mn S O\n8 2 12 2\ndirect\n0.666667 0.333333 0.714874 La\n0.333333 0.666667 0.214874 La\n0.197273 0.802727 0.682985 La\n0.394546 0.197273 0.182985 La\n0.802727 0.605454 0.182985 La\n0.197273 0.394546 0.682985 La\n0.605454 0.802727 0.682985 La\n0.802727 0.197273 0.182985 La\n0.000000 0.000000 0.484487 Mn\n0.000000 0.000000 0.984487 Mn\n0.530862 0.061725 0.460864 S\n0.469138 0.938275 0.960864 S\n0.061725 0.530862 0.960864 S\n0.530862 0.469138 0.460864 S\n0.876490 0.123510 0.785240 S\n0.752981 0.876490 0.285240 S\n0.123510 0.247019 0.285240 S\n0.876490 0.752981 0.785240 S\n0.469138 0.530862 0.960864 S\n0.938275 0.469138 0.460864 S\n0.123510 0.876490 0.285240 S\n0.247019 0.123510 0.785240 S\n0.333333 0.666667 0.560845 O\n0.666667 0.333333 0.060845 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"La",
"Mn",
"S",
"O"
],
"chemical_system": "La-Mn-O-S",
"density": 5.0596690136963485,
"density_atomic": 0.044647508332732906,
"volume": 537.5439950901946,
"volume_molar": 13.488190013024587,
"formula_full": "La8 Mn2 S12 O2",
"formula_reduced": "La4MnS6O",
"formula_anonymous": "ABC4D6",
"energy": -176.41848146,
"energy_per_atom": -7.350770060833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.67248146,
"band_gap": 1.9661,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0003564,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.625000Z",
"spacegroup": 186
},
{
"id": "mp-1203864",
"created_at": "2022-09-04T14:39:20.690396Z",
"structure_string": "B8 P24 Pb24 O96\n1.0\n7.093297 0.000000 0.000000\n0.000000 14.235918 0.000000\n0.000000 0.000000 21.892816\nB P Pb O\n8 24 24 96\ndirect\n0.785206 0.494949 0.165632 B\n0.285206 0.505051 0.334368 B\n0.214794 0.005051 0.665632 B\n0.714794 0.994949 0.834368 B\n0.214794 0.505051 0.834368 B\n0.714794 0.494949 0.665632 B\n0.785206 0.994949 0.334368 B\n0.285206 0.005051 0.165632 B\n0.963915 0.379290 0.081185 P\n0.463915 0.620710 0.418815 P\n0.036085 0.120710 0.581185 P\n0.536085 0.879290 0.918815 P\n0.036085 0.620710 0.918815 P\n0.536085 0.379290 0.581185 P\n0.963915 0.879290 0.418815 P\n0.463915 0.120710 0.081185 P\n0.616735 0.130769 0.408472 P\n0.116735 0.869231 0.091528 P\n0.383265 0.369231 0.908472 P\n0.883265 0.630769 0.591528 P\n0.383265 0.869231 0.591528 P\n0.883265 0.130769 0.908472 P\n0.616735 0.630769 0.091528 P\n0.116735 0.369231 0.408472 P\n0.014984 0.587902 0.259986 P\n0.514984 0.412098 0.240014 P\n0.985016 0.912098 0.759986 P\n0.485016 0.087902 0.740014 P\n0.985016 0.412098 0.740014 P\n0.485016 0.587902 0.759986 P\n0.014984 0.087902 0.240014 P\n0.514984 0.912098 0.259986 P\n0.651115 0.372558 0.423470 Pb\n0.151115 0.627442 0.076530 Pb\n0.348885 0.127442 0.923470 Pb\n0.848885 0.872558 0.576530 Pb\n0.348885 0.627442 0.576530 Pb\n0.848885 0.372558 0.923470 Pb\n0.651115 0.872558 0.076530 Pb\n0.151115 0.127442 0.423470 Pb\n0.420719 0.362572 0.057616 Pb\n0.920719 0.637428 0.442384 Pb\n0.579281 0.137428 0.557616 Pb\n0.079281 0.862572 0.942384 Pb\n0.579281 0.637428 0.942384 Pb\n0.079281 0.362572 0.557616 Pb\n0.420719 0.862572 0.442384 Pb\n0.920719 0.137428 0.057616 Pb\n0.008735 0.318225 0.246305 Pb\n0.508735 0.681775 0.253695 Pb\n0.991265 0.181775 0.746305 Pb\n0.491265 0.818225 0.753695 Pb\n0.991265 0.681775 0.753695 Pb\n0.491265 0.318225 0.746305 Pb\n0.008735 0.818225 0.253695 Pb\n0.508735 0.181775 0.246305 Pb\n0.112716 0.456211 0.068386 O\n0.612716 0.543789 0.431614 O\n0.887284 0.043789 0.568386 O\n0.387284 0.956211 0.931614 O\n0.887284 0.543789 0.931614 O\n0.387284 0.456211 0.568386 O\n0.112716 0.956211 0.431614 O\n0.612716 0.043789 0.068386 O\n0.814809 0.369497 0.030526 O\n0.314809 0.630503 0.469474 O\n0.185191 0.130503 0.530526 O\n0.685191 0.869497 0.969474 O\n0.185191 0.630503 0.969474 O\n0.685191 0.369497 0.530526 O\n0.814809 0.869497 0.469474 O\n0.314809 0.130503 0.030526 O\n0.069724 0.286958 0.095286 O\n0.569724 0.713042 0.404714 O\n0.930276 0.213042 0.595286 O\n0.430276 0.786958 0.904714 O\n0.930276 0.713042 0.904714 O\n0.430276 0.286958 0.595286 O\n0.069724 0.786958 0.404714 O\n0.569724 0.213042 0.095286 O\n0.848071 0.403805 0.141875 O\n0.348071 0.596195 0.358125 O\n0.151929 0.096195 0.641875 O\n0.651929 0.903805 0.858125 O\n0.151929 0.596195 0.858125 O\n0.651929 0.403805 0.641875 O\n0.848071 0.903805 0.358125 O\n0.348071 0.096195 0.141875 O\n0.524752 0.191559 0.358724 O\n0.024752 0.808441 0.141276 O\n0.475248 0.308441 0.858724 O\n0.975248 0.691559 0.641276 O\n0.475248 0.808441 0.641276 O\n0.975248 0.191559 0.858724 O\n0.524752 0.691559 0.141276 O\n0.024752 0.308441 0.358724 O\n0.784979 0.069663 0.380222 O\n0.284979 0.930337 0.119778 O\n0.215021 0.430337 0.880222 O\n0.715021 0.569663 0.619778 O\n0.215021 0.930337 0.619778 O\n0.715021 0.069663 0.880222 O\n0.784979 0.569663 0.119778 O\n0.284979 0.430337 0.380222 O\n0.712281 0.192120 0.458378 O\n0.212281 0.807880 0.041622 O\n0.287719 0.307880 0.958378 O\n0.787719 0.692120 0.541622 O\n0.287719 0.807880 0.541622 O\n0.787719 0.192120 0.958378 O\n0.712281 0.692120 0.041622 O\n0.212281 0.307880 0.458378 O\n0.471295 0.065172 0.439548 O\n0.971295 0.934828 0.060452 O\n0.528705 0.434828 0.939548 O\n0.028705 0.565172 0.560452 O\n0.528705 0.934828 0.560452 O\n0.028705 0.065172 0.939548 O\n0.471295 0.565172 0.060452 O\n0.971295 0.434828 0.439548 O\n0.173274 0.645360 0.230263 O\n0.673274 0.354640 0.269737 O\n0.826726 0.854640 0.730263 O\n0.326726 0.145360 0.769737 O\n0.826726 0.354640 0.769737 O\n0.326726 0.645360 0.730263 O\n0.173274 0.145360 0.269737 O\n0.673274 0.854640 0.230263 O\n0.092492 0.516302 0.309373 O\n0.592492 0.483698 0.190627 O\n0.907508 0.983698 0.809373 O\n0.407508 0.016302 0.690627 O\n0.907508 0.483698 0.690627 O\n0.407508 0.516302 0.809373 O\n0.092492 0.016302 0.190627 O\n0.592492 0.983698 0.309373 O\n0.867208 0.654424 0.287293 O\n0.367208 0.345576 0.212707 O\n0.132792 0.845576 0.787293 O\n0.632792 0.154424 0.712707 O\n0.132792 0.345576 0.712707 O\n0.632792 0.654424 0.787293 O\n0.867208 0.154424 0.212707 O\n0.367208 0.845576 0.287293 O\n0.925768 0.516252 0.214175 O\n0.425768 0.483748 0.285825 O\n0.074232 0.983748 0.714175 O\n0.574232 0.016252 0.785825 O\n0.074232 0.483748 0.785825 O\n0.574232 0.516252 0.714175 O\n0.925768 0.016252 0.285825 O\n0.425768 0.983748 0.214175 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"B",
"P",
"Pb",
"O"
],
"chemical_system": "B-O-P-Pb",
"density": 5.512227146778372,
"density_atomic": 0.06875564155440736,
"volume": 2210.727680865579,
"volume_molar": 8.758758734342681,
"formula_full": "B8 P24 Pb24 O96",
"formula_reduced": "BP3(PbO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -1123.13190627,
"energy_per_atom": -7.389025699144736,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1057.17990627,
"band_gap": 3.9628,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008665,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.697000Z",
"spacegroup": 61
},
{
"id": "mp-21760",
"created_at": "2022-09-04T14:39:20.694930Z",
"structure_string": "Rb16 In16 Sb24\n1.0\n7.757937 0.000000 0.000000\n0.000000 15.847246 0.000000\n0.000000 0.148789 17.699620\nRb In Sb\n16 16 24\ndirect\n0.970723 0.857565 0.992860 Rb\n0.470723 0.142435 0.507140 Rb\n0.029277 0.142435 0.007140 Rb\n0.529277 0.857565 0.492860 Rb\n0.546483 0.346430 0.021132 Rb\n0.046483 0.653570 0.478868 Rb\n0.453517 0.653570 0.978868 Rb\n0.953517 0.346430 0.521132 Rb\n0.532258 0.077002 0.111133 Rb\n0.032258 0.922998 0.388867 Rb\n0.467742 0.922998 0.888867 Rb\n0.967742 0.077002 0.611133 Rb\n0.945355 0.557036 0.897623 Rb\n0.445355 0.442964 0.602377 Rb\n0.054645 0.442964 0.102377 Rb\n0.554645 0.557036 0.397623 Rb\n0.278586 0.315807 0.830509 In\n0.778586 0.684193 0.669491 In\n0.721414 0.684193 0.169491 In\n0.221414 0.315807 0.330509 In\n0.788343 0.907386 0.729620 In\n0.288343 0.092614 0.770380 In\n0.211657 0.092614 0.270380 In\n0.711657 0.907386 0.229620 In\n0.762801 0.181641 0.822712 In\n0.262801 0.818359 0.677288 In\n0.237199 0.818359 0.177288 In\n0.737199 0.181641 0.322712 In\n0.760133 0.406617 0.759462 In\n0.260133 0.593383 0.740538 In\n0.239867 0.593383 0.240538 In\n0.739867 0.406617 0.259462 In\n0.463065 0.973593 0.672174 Sb\n0.963065 0.026407 0.827826 Sb\n0.536935 0.026407 0.327826 Sb\n0.036935 0.973593 0.172174 Sb\n0.444902 0.163745 0.904754 Sb\n0.944902 0.836255 0.595246 Sb\n0.555098 0.836255 0.095246 Sb\n0.055098 0.163745 0.404754 Sb\n0.934751 0.329665 0.889462 Sb\n0.434751 0.670335 0.610538 Sb\n0.065249 0.670335 0.110538 Sb\n0.565249 0.329665 0.389462 Sb\n0.835416 0.251623 0.175125 Sb\n0.335416 0.748377 0.324875 Sb\n0.164584 0.748377 0.824875 Sb\n0.664584 0.251623 0.675125 Sb\n0.460539 0.476840 0.837462 Sb\n0.960539 0.523160 0.662538 Sb\n0.539461 0.523160 0.162538 Sb\n0.039461 0.476840 0.337462 Sb\n0.208159 0.247426 0.179334 Sb\n0.708159 0.752574 0.320666 Sb\n0.791841 0.752574 0.820666 Sb\n0.291841 0.247426 0.679334 Sb\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Rb",
"In",
"Sb"
],
"chemical_system": "In-Rb-Sb",
"density": 4.675410177979056,
"density_atomic": 0.025734991933919895,
"volume": 2176.0255508838704,
"volume_molar": 23.400593151391448,
"formula_full": "Rb16 In16 Sb24",
"formula_reduced": "Rb2In2Sb3",
"formula_anonymous": "A2B2C3",
"energy": -182.55484377,
"energy_per_atom": -3.2599079244642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.94684377,
"band_gap": 0.5012000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1587789,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.459000Z",
"spacegroup": 14
},
{
"id": "mp-1079618",
"created_at": "2022-09-04T14:39:21.445087Z",
"structure_string": "Tb2 Al8\n1.0\n-2.224243 3.150067 6.855924\n2.224243 -3.150067 6.855924\n2.224243 3.150067 -6.855924\nTb Al\n2 8\ndirect\n0.636906 0.886906 0.750000 Tb\n0.363094 0.113094 0.250000 Tb\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.862191 0.112191 0.750000 Al\n0.137809 0.887809 0.250000 Al\n0.163519 0.698369 0.465150 Al\n0.836481 0.301631 0.534850 Al\n0.266781 0.301631 0.965150 Al\n0.733219 0.698369 0.034850 Al\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Tb",
"Al"
],
"chemical_system": "Al-Tb",
"density": 4.612333895399828,
"density_atomic": 0.052044158458594225,
"volume": 192.14452296228197,
"volume_molar": 11.571213635419143,
"formula_full": "Tb2 Al8",
"formula_reduced": "TbAl4",
"formula_anonymous": "AB4",
"energy": -42.62009312,
"energy_per_atom": -4.262009312,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.62009312,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.29e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.573000Z",
"spacegroup": 74
},
{
"id": "mp-30737",
"created_at": "2022-09-04T14:39:20.798826Z",
"structure_string": "Y3 Mg3 Ag3\n1.0\n3.883642 -6.726666 0.000000\n3.883642 6.726666 0.000000\n0.000000 0.000000 4.103610\nY Mg Ag\n3 3 3\ndirect\n0.411613 0.411613 0.500000 Y\n0.000000 0.588387 0.500000 Y\n0.588387 0.000000 0.500000 Y\n0.752083 0.752083 0.000000 Mg\n0.247917 0.000000 0.000000 Mg\n0.000000 0.247917 0.000000 Mg\n0.666667 0.333333 0.000000 Ag\n0.333333 0.666667 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Ag"
],
"chemical_system": "Ag-Mg-Y",
"density": 5.136683573801991,
"density_atomic": 0.041976611802482654,
"volume": 214.40510831004485,
"volume_molar": 14.346419354512621,
"formula_full": "Y3 Mg3 Ag3",
"formula_reduced": "YMgAg",
"formula_anonymous": "ABC",
"energy": -35.3224328,
"energy_per_atom": -3.9247147555555557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.3224328,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013042,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.545000Z",
"spacegroup": 189
},
{
"id": "mp-1195614",
"created_at": "2022-09-04T14:39:20.750983Z",
"structure_string": "La4 Tl4 P8 S24\n1.0\n7.579805 0.000000 0.000000\n0.000000 11.528791 0.000000\n0.000000 4.054625 11.468387\nLa Tl P S\n4 4 8 24\ndirect\n0.894274 0.402328 0.351911 La\n0.394274 0.097672 0.648089 La\n0.105726 0.597672 0.648089 La\n0.605726 0.902328 0.351911 La\n0.090043 0.125822 0.126476 Tl\n0.590043 0.374178 0.873524 Tl\n0.909957 0.874178 0.873524 Tl\n0.409957 0.625822 0.126476 Tl\n0.621718 0.229013 0.211295 P\n0.121718 0.270987 0.788705 P\n0.378282 0.770987 0.788705 P\n0.878282 0.729013 0.211295 P\n0.899629 0.255032 0.672862 P\n0.399629 0.244968 0.327138 P\n0.100371 0.744968 0.327138 P\n0.600371 0.755032 0.672862 P\n0.526510 0.128594 0.117477 S\n0.026510 0.371406 0.882523 S\n0.473490 0.871406 0.882523 S\n0.973490 0.628594 0.117477 S\n0.709988 0.402970 0.131411 S\n0.209988 0.097030 0.868589 S\n0.290012 0.597030 0.868589 S\n0.790012 0.902970 0.131411 S\n0.214201 0.355081 0.222442 S\n0.714201 0.144919 0.777558 S\n0.785799 0.644919 0.777558 S\n0.285799 0.855081 0.222442 S\n0.807999 0.134685 0.327572 S\n0.307999 0.365315 0.672428 S\n0.192001 0.865315 0.672428 S\n0.692001 0.634685 0.327572 S\n0.515920 0.314681 0.444101 S\n0.015920 0.185319 0.555899 S\n0.484080 0.685319 0.555899 S\n0.984080 0.814681 0.444101 S\n0.812762 0.430857 0.591108 S\n0.312762 0.069143 0.408892 S\n0.187238 0.569143 0.408892 S\n0.687238 0.930857 0.591108 S\n",
"nsites": 40,
"nelements": 4,
"elements": [
"La",
"Tl",
"P",
"S"
],
"chemical_system": "La-P-S-Tl",
"density": 3.960907012987237,
"density_atomic": 0.039913136047061926,
"volume": 1002.1763249281051,
"volume_molar": 15.088117237641363,
"formula_full": "La4 Tl4 P8 S24",
"formula_reduced": "LaTl(PS3)2",
"formula_anonymous": "ABC2D6",
"energy": -217.57226301,
"energy_per_atom": -5.43930657525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.50026301,
"band_gap": 2.4808000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0065109,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.015000Z",
"spacegroup": 14
},
{
"id": "mp-1202260",
"created_at": "2022-09-04T14:39:20.818334Z",
"structure_string": "Lu4 Ni34\n1.0\n4.107223 -7.113918 0.000000\n4.107223 7.113918 0.000000\n0.000000 0.000000 7.999953\nLu Ni\n4 34\ndirect\n0.000000 0.000000 0.250000 Lu\n0.000000 0.000000 0.750000 Lu\n0.333333 0.666667 0.750000 Lu\n0.666667 0.333333 0.250000 Lu\n0.333333 0.666667 0.398095 Ni\n0.666667 0.333333 0.601905 Ni\n0.666667 0.333333 0.898095 Ni\n0.333333 0.666667 0.101905 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.327938 0.365809 0.250000 Ni\n0.634191 0.962128 0.250000 Ni\n0.037872 0.672062 0.250000 Ni\n0.634191 0.672062 0.250000 Ni\n0.037872 0.365809 0.250000 Ni\n0.327938 0.962128 0.250000 Ni\n0.672062 0.634191 0.750000 Ni\n0.365809 0.037872 0.750000 Ni\n0.962128 0.327938 0.750000 Ni\n0.365809 0.327938 0.750000 Ni\n0.962128 0.634191 0.750000 Ni\n0.672062 0.037872 0.750000 Ni\n0.165357 0.834643 0.519306 Ni\n0.165357 0.330714 0.519306 Ni\n0.669286 0.834643 0.519306 Ni\n0.834643 0.165357 0.480694 Ni\n0.834643 0.669286 0.480694 Ni\n0.330714 0.165357 0.480694 Ni\n0.834643 0.165357 0.019306 Ni\n0.834643 0.669286 0.019306 Ni\n0.330714 0.165357 0.019306 Ni\n0.165357 0.834643 0.980694 Ni\n0.165357 0.330714 0.980694 Ni\n0.669286 0.834643 0.980694 Ni\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Lu",
"Ni"
],
"chemical_system": "Lu-Ni",
"density": 9.574250299727225,
"density_atomic": 0.08128474117809326,
"volume": 467.4924155413468,
"volume_molar": 7.408697712164217,
"formula_full": "Lu4 Ni34",
"formula_reduced": "Lu2Ni17",
"formula_anonymous": "A2B17",
"energy": -222.58976851,
"energy_per_atom": -5.857625487105263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.58976851,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.8490335,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.393000Z",
"spacegroup": 194
},
{
"id": "mp-1014231",
"created_at": "2022-09-04T14:39:07.701891Z",
"structure_string": "Hf2 Zn1\n1.0\n-1.627430 1.627430 5.631676\n1.627430 -1.627430 5.631676\n1.627430 1.627430 -5.631676\nHf Zn\n2 1\ndirect\n0.659030 0.659030 0.000000 Hf\n0.340970 0.340970 0.000000 Hf\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Hf",
"Zn"
],
"chemical_system": "Hf-Zn",
"density": 11.755995457951897,
"density_atomic": 0.05028274371219847,
"volume": 59.66261541277445,
"volume_molar": 11.97655560418244,
"formula_full": "Hf2 Zn1",
"formula_reduced": "Hf2Zn",
"formula_anonymous": "AB2",
"energy": -21.70724355,
"energy_per_atom": -7.23574785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.70724355,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008788,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.363000Z",
"spacegroup": 139
},
{
"id": "mp-505193",
"created_at": "2022-09-04T14:39:23.648767Z",
"structure_string": "Ba4 Tm8 Co4 O20\n1.0\n5.698639 0.000000 0.000000\n0.000000 7.047382 0.000000\n0.000000 0.000000 12.228779\nBa Tm Co O\n4 8 4 20\ndirect\n0.250000 0.920799 0.899385 Ba\n0.750000 0.079201 0.100615 Ba\n0.750000 0.420799 0.600615 Ba\n0.250000 0.579201 0.399385 Ba\n0.250000 0.119532 0.291533 Tm\n0.750000 0.880468 0.708467 Tm\n0.750000 0.619532 0.208467 Tm\n0.250000 0.380468 0.791533 Tm\n0.250000 0.401830 0.074458 Tm\n0.750000 0.598170 0.925542 Tm\n0.750000 0.901830 0.425542 Tm\n0.250000 0.098170 0.574458 Tm\n0.250000 0.692301 0.652358 Co\n0.750000 0.307699 0.347642 Co\n0.750000 0.192301 0.847642 Co\n0.250000 0.807699 0.152358 Co\n0.998218 0.164298 0.434202 O\n0.498218 0.835702 0.565798 O\n0.001782 0.664298 0.065798 O\n0.501782 0.335702 0.934202 O\n0.001782 0.835702 0.565798 O\n0.501782 0.164298 0.434202 O\n0.998218 0.335702 0.934202 O\n0.498218 0.664298 0.065798 O\n0.499626 0.362605 0.224606 O\n0.999626 0.637395 0.775394 O\n0.500374 0.862605 0.275394 O\n0.000374 0.137395 0.724606 O\n0.500374 0.637395 0.775394 O\n0.000374 0.362605 0.224606 O\n0.499626 0.137395 0.724606 O\n0.999626 0.862605 0.275394 O\n0.250000 0.079123 0.103317 O\n0.750000 0.920877 0.896683 O\n0.750000 0.579123 0.396683 O\n0.250000 0.420877 0.603317 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Tm",
"Co",
"O"
],
"chemical_system": "Ba-Co-O-Tm",
"density": 8.305853096440066,
"density_atomic": 0.07330277999613564,
"volume": 491.1137067638886,
"volume_molar": 8.215432975826392,
"formula_full": "Ba4 Tm8 Co4 O20",
"formula_reduced": "BaTm2CoO5",
"formula_anonymous": "ABC2D5",
"energy": -283.297593,
"energy_per_atom": -7.869377583333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.005593,
"band_gap": 1.3129999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0005019,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.876000Z",
"spacegroup": 62
}
]
}