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=12091",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=12089",
"results": [
{
"id": "mp-31257",
"created_at": "2022-09-04T14:41:08.824441Z",
"structure_string": "Mo30 S38\n1.0\n4.647453 -8.049625 0.000000\n4.647453 8.049625 0.000000\n0.000000 0.000000 19.204461\nMo S\n30 38\ndirect\n0.841699 0.346601 0.250000 Mo\n0.495098 0.841699 0.750000 Mo\n0.346601 0.504902 0.750000 Mo\n0.653399 0.495098 0.250000 Mo\n0.504902 0.158301 0.250000 Mo\n0.158301 0.653399 0.750000 Mo\n0.316155 0.827433 0.629847 Mo\n0.488723 0.316155 0.129847 Mo\n0.827433 0.511277 0.129847 Mo\n0.172567 0.488723 0.629847 Mo\n0.511277 0.683845 0.629847 Mo\n0.683845 0.172567 0.129847 Mo\n0.683845 0.172567 0.370153 Mo\n0.511277 0.683845 0.870153 Mo\n0.172567 0.488723 0.870153 Mo\n0.827433 0.511277 0.370153 Mo\n0.488723 0.316155 0.370153 Mo\n0.316155 0.827433 0.870153 Mo\n0.176733 0.017112 0.437049 Mo\n0.159620 0.176733 0.937049 Mo\n0.017112 0.840380 0.937049 Mo\n0.982888 0.159620 0.437049 Mo\n0.840380 0.823267 0.437049 Mo\n0.823267 0.982888 0.937049 Mo\n0.823267 0.982888 0.562951 Mo\n0.840380 0.823267 0.062951 Mo\n0.982888 0.159620 0.062951 Mo\n0.017112 0.840380 0.562951 Mo\n0.159620 0.176733 0.562951 Mo\n0.176733 0.017112 0.062951 Mo\n0.666667 0.333333 0.465796 S\n0.333333 0.666667 0.965796 S\n0.333333 0.666667 0.534204 S\n0.666667 0.333333 0.034204 S\n0.000000 0.000000 0.658767 S\n0.000000 0.000000 0.158767 S\n0.000000 0.000000 0.341233 S\n0.000000 0.000000 0.841233 S\n0.693977 0.042852 0.250000 S\n0.651124 0.693977 0.750000 S\n0.042852 0.348876 0.750000 S\n0.957148 0.651124 0.250000 S\n0.348876 0.306023 0.250000 S\n0.306023 0.957148 0.750000 S\n0.015852 0.633682 0.642727 S\n0.382170 0.015852 0.142727 S\n0.713949 0.685092 0.547649 S\n0.633682 0.617830 0.142727 S\n0.617830 0.984148 0.642727 S\n0.984148 0.366318 0.142727 S\n0.984148 0.366318 0.357273 S\n0.617830 0.984148 0.857273 S\n0.366318 0.382170 0.857273 S\n0.633682 0.617830 0.357273 S\n0.382170 0.015852 0.357273 S\n0.015852 0.633682 0.857273 S\n0.314908 0.028857 0.547649 S\n0.286051 0.314908 0.047649 S\n0.028857 0.713949 0.047649 S\n0.971143 0.286051 0.547649 S\n0.314908 0.028857 0.952351 S\n0.286051 0.314908 0.452351 S\n0.028857 0.713949 0.452351 S\n0.971143 0.286051 0.952351 S\n0.713949 0.685092 0.952351 S\n0.685092 0.971143 0.452351 S\n0.685092 0.971143 0.047649 S\n0.366318 0.382170 0.642727 S\n",
"nsites": 68,
"nelements": 2,
"elements": [
"Mo",
"S"
],
"chemical_system": "Mo-S",
"density": 4.7343166895739905,
"density_atomic": 0.04732451144827739,
"volume": 1436.8875223216953,
"volume_molar": 12.725204287807193,
"formula_full": "Mo30 S38",
"formula_reduced": "Mo15S19",
"formula_anonymous": "A15B19",
"energy": -545.45671457,
"energy_per_atom": -8.021422273088236,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -526.34271457,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009586,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.218000Z",
"spacegroup": 176
},
{
"id": "mp-15957",
"created_at": "2022-09-04T14:41:14.828622Z",
"structure_string": "Sc30 C38\n1.0\n7.540170 0.000000 0.000000\n0.000000 7.540170 0.000000\n0.000000 0.000000 14.666417\nSc C\n30 38\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.333232 Sc\n0.000000 0.000000 0.666768 Sc\n0.500000 0.500000 0.166768 Sc\n0.500000 0.500000 0.833232 Sc\n0.598641 0.215949 0.646571 Sc\n0.401359 0.784051 0.646571 Sc\n0.284051 0.901359 0.146571 Sc\n0.784051 0.598641 0.353429 Sc\n0.215949 0.401359 0.353429 Sc\n0.901359 0.715949 0.853429 Sc\n0.098641 0.284051 0.853429 Sc\n0.715949 0.098641 0.146571 Sc\n0.784051 0.598641 0.646571 Sc\n0.215949 0.401359 0.646571 Sc\n0.901359 0.715949 0.146571 Sc\n0.401359 0.784051 0.353429 Sc\n0.598641 0.215949 0.353429 Sc\n0.715949 0.098641 0.853429 Sc\n0.284051 0.901359 0.853429 Sc\n0.098641 0.284051 0.146571 Sc\n0.703632 0.906519 0.500000 Sc\n0.296368 0.093481 0.500000 Sc\n0.593481 0.796368 0.000000 Sc\n0.093481 0.703632 0.500000 Sc\n0.906519 0.296368 0.500000 Sc\n0.796368 0.406519 0.000000 Sc\n0.203632 0.593481 0.000000 Sc\n0.406519 0.203632 0.000000 Sc\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.500000 C\n0.500000 0.500000 0.660965 C\n0.500000 0.500000 0.339035 C\n0.000000 0.000000 0.839035 C\n0.000000 0.000000 0.160965 C\n0.905152 0.303403 0.666626 C\n0.094848 0.696597 0.666626 C\n0.196597 0.594848 0.166626 C\n0.696597 0.905152 0.333374 C\n0.303403 0.094848 0.333374 C\n0.594848 0.803403 0.833374 C\n0.405152 0.196597 0.833374 C\n0.803403 0.405152 0.166626 C\n0.651175 0.848825 0.750000 C\n0.348825 0.151175 0.750000 C\n0.603647 0.197956 0.500000 C\n0.651175 0.848825 0.250000 C\n0.848825 0.348825 0.250000 C\n0.848825 0.348825 0.750000 C\n0.151175 0.651175 0.750000 C\n0.348825 0.151175 0.250000 C\n0.696597 0.905152 0.666626 C\n0.303403 0.094848 0.666626 C\n0.594848 0.803403 0.166626 C\n0.094848 0.696597 0.333374 C\n0.905152 0.303403 0.333374 C\n0.803403 0.405152 0.833374 C\n0.196597 0.594848 0.833374 C\n0.405152 0.196597 0.166626 C\n0.697956 0.103647 0.000000 C\n0.103647 0.302044 0.000000 C\n0.896353 0.697956 0.000000 C\n0.197956 0.396353 0.500000 C\n0.802044 0.603647 0.500000 C\n0.302044 0.896353 0.000000 C\n0.396353 0.802044 0.500000 C\n0.151175 0.651175 0.250000 C\n",
"nsites": 68,
"nelements": 2,
"elements": [
"Sc",
"C"
],
"chemical_system": "C-Sc",
"density": 3.5946797125950116,
"density_atomic": 0.08154974526622155,
"volume": 833.8468719676805,
"volume_molar": 7.384622404816279,
"formula_full": "Sc30 C38",
"formula_reduced": "Sc15C19",
"formula_anonymous": "A15B19",
"energy": -568.73238077,
"energy_per_atom": -8.363711481911764,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -568.73238077,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0687005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.177000Z",
"spacegroup": 128
},
{
"id": "mp-22827",
"created_at": "2022-09-04T14:40:34.229260Z",
"structure_string": "Er30 C38\n1.0\n8.074049 0.000000 0.000000\n0.000000 8.074049 0.000000\n0.000000 0.000000 15.334178\nEr C\n30 38\ndirect\n0.098197 0.715309 0.649801 Er\n0.901803 0.284691 0.649801 Er\n0.784691 0.401803 0.149801 Er\n0.284691 0.098197 0.350199 Er\n0.715309 0.901803 0.350199 Er\n0.401803 0.215309 0.850199 Er\n0.598197 0.784691 0.850199 Er\n0.215309 0.598197 0.149801 Er\n0.284691 0.098197 0.649801 Er\n0.715309 0.901803 0.649801 Er\n0.401803 0.215309 0.149801 Er\n0.901803 0.284691 0.350199 Er\n0.098197 0.715309 0.350199 Er\n0.215309 0.598197 0.850199 Er\n0.784691 0.401803 0.850199 Er\n0.598197 0.784691 0.149801 Er\n0.202885 0.406587 0.500000 Er\n0.797115 0.593413 0.500000 Er\n0.093413 0.297115 0.000000 Er\n0.593413 0.202885 0.500000 Er\n0.406587 0.797115 0.500000 Er\n0.297115 0.906587 0.000000 Er\n0.702885 0.093413 0.000000 Er\n0.906587 0.702885 0.000000 Er\n0.000000 0.000000 0.830766 Er\n0.000000 0.000000 0.169234 Er\n0.500000 0.500000 0.669234 Er\n0.500000 0.500000 0.330766 Er\n0.000000 0.000000 0.500000 Er\n0.500000 0.500000 0.000000 Er\n0.403853 0.803080 0.671467 C\n0.596147 0.196920 0.671467 C\n0.696920 0.096147 0.171467 C\n0.196920 0.403853 0.328533 C\n0.803080 0.596147 0.328533 C\n0.096147 0.303080 0.828533 C\n0.903853 0.696920 0.828533 C\n0.303080 0.903853 0.171467 C\n0.151450 0.348550 0.750000 C\n0.848550 0.651450 0.750000 C\n0.151450 0.348550 0.250000 C\n0.651450 0.151450 0.250000 C\n0.348550 0.848550 0.250000 C\n0.348550 0.848550 0.750000 C\n0.651450 0.151450 0.750000 C\n0.848550 0.651450 0.250000 C\n0.602407 0.802453 0.000000 C\n0.196920 0.403853 0.671467 C\n0.096147 0.303080 0.171467 C\n0.596147 0.196920 0.328533 C\n0.403853 0.803080 0.328533 C\n0.303080 0.903853 0.828533 C\n0.696920 0.096147 0.828533 C\n0.903853 0.696920 0.171467 C\n0.102407 0.697547 0.500000 C\n0.897593 0.302453 0.500000 C\n0.802453 0.397593 0.000000 C\n0.302453 0.102407 0.500000 C\n0.697547 0.897593 0.500000 C\n0.397593 0.197547 0.000000 C\n0.500000 0.500000 0.500000 C\n0.000000 0.000000 0.000000 C\n0.500000 0.500000 0.163088 C\n0.500000 0.500000 0.836912 C\n0.000000 0.000000 0.336912 C\n0.000000 0.000000 0.663088 C\n0.197547 0.602407 0.000000 C\n0.803080 0.596147 0.671467 C\n",
"nsites": 68,
"nelements": 2,
"elements": [
"Er",
"C"
],
"chemical_system": "C-Er",
"density": 9.093365334013937,
"density_atomic": 0.06802454584470899,
"volume": 999.6391619465563,
"volume_molar": 8.852893738897938,
"formula_full": "Er30 C38",
"formula_reduced": "Er15C19",
"formula_anonymous": "A15B19",
"energy": -510.93733417,
"energy_per_atom": -7.513784326029412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -510.93733417,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1933797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.532000Z",
"spacegroup": 128
},
{
"id": "mp-743270",
"created_at": "2022-09-04T14:42:28.915225Z",
"structure_string": "Mo30 Se38\n1.0\n5.092047 13.247646 0.000000\n-5.092047 13.247646 0.000000\n0.000000 4.658554 11.209266\nMo Se\n30 38\ndirect\n0.301177 0.803768 0.206260 Mo\n0.229218 0.819366 0.823479 Mo\n0.701263 0.583220 0.650967 Mo\n0.698823 0.196232 0.793740 Mo\n0.770782 0.180634 0.176521 Mo\n0.298737 0.416780 0.349033 Mo\n0.819366 0.229218 0.323479 Mo\n0.583220 0.701263 0.150967 Mo\n0.803768 0.301177 0.706260 Mo\n0.180634 0.770782 0.676521 Mo\n0.416780 0.298737 0.849033 Mo\n0.196232 0.698823 0.293740 Mo\n0.344420 0.596957 0.461194 Mo\n0.932446 0.262746 0.017510 Mo\n0.145370 0.875499 0.432451 Mo\n0.655580 0.403043 0.538806 Mo\n0.067554 0.737254 0.982490 Mo\n0.854630 0.124501 0.567549 Mo\n0.262746 0.932446 0.517510 Mo\n0.875499 0.145370 0.932451 Mo\n0.596957 0.344420 0.961194 Mo\n0.737254 0.067554 0.482490 Mo\n0.124501 0.854630 0.067549 Mo\n0.403043 0.655580 0.038806 Mo\n0.958539 0.322948 0.216917 Mo\n0.507662 0.492338 0.250000 Mo\n0.677052 0.041461 0.283083 Mo\n0.041461 0.677052 0.783083 Mo\n0.492338 0.507662 0.750000 Mo\n0.322948 0.958539 0.716917 Mo\n0.501983 0.159292 0.465482 Se\n0.512973 0.323445 0.193622 Se\n0.601930 0.943979 0.275374 Se\n0.498017 0.840708 0.534518 Se\n0.487027 0.676555 0.806378 Se\n0.398070 0.056021 0.724626 Se\n0.323445 0.512973 0.693622 Se\n0.943979 0.601930 0.775374 Se\n0.159292 0.501983 0.965482 Se\n0.676555 0.487027 0.306378 Se\n0.056021 0.398070 0.224626 Se\n0.840708 0.498017 0.034518 Se\n0.135430 0.149734 0.594675 Se\n0.669731 0.418030 0.050852 Se\n0.637516 0.832183 0.090292 Se\n0.864570 0.850266 0.405325 Se\n0.330269 0.581970 0.949148 Se\n0.362484 0.167817 0.909708 Se\n0.418030 0.669731 0.550852 Se\n0.832183 0.637516 0.590292 Se\n0.149734 0.135430 0.094675 Se\n0.581970 0.330269 0.449148 Se\n0.167817 0.362484 0.409708 Se\n0.850266 0.864570 0.905325 Se\n0.867611 0.971366 0.084601 Se\n0.972613 0.027387 0.750000 Se\n0.028634 0.132389 0.415399 Se\n0.132389 0.028634 0.915399 Se\n0.027387 0.972613 0.250000 Se\n0.971366 0.867611 0.584601 Se\n0.434970 0.820071 0.999913 Se\n0.565030 0.179929 0.000087 Se\n0.820071 0.434970 0.499913 Se\n0.179929 0.565030 0.500087 Se\n0.124505 0.628280 0.198018 Se\n0.875495 0.371720 0.801982 Se\n0.628280 0.124505 0.698018 Se\n0.371720 0.875495 0.301982 Se\n",
"nsites": 68,
"nelements": 2,
"elements": [
"Mo",
"Se"
],
"chemical_system": "Mo-Se",
"density": 6.454916504002371,
"density_atomic": 0.04496458854762693,
"volume": 1512.3011729101834,
"volume_molar": 13.393074315850328,
"formula_full": "Mo30 Se38",
"formula_reduced": "Mo15Se19",
"formula_anonymous": "A15B19",
"energy": -478.26050141,
"energy_per_atom": -7.033242667794118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.32450141,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0085175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.228000Z",
"spacegroup": 15
},
{
"id": "mp-568488",
"created_at": "2022-09-04T14:41:07.428127Z",
"structure_string": "Mo30 Se38\n1.0\n20.001099 -4.840472 0.000000\n20.001099 4.840472 0.000000\n18.829655 0.000000 8.301699\nMo Se\n30 38\ndirect\n0.750000 0.910674 0.589326 Mo\n0.997769 0.190116 0.871647 Mo\n0.634395 0.956073 0.776223 Mo\n0.628353 0.309884 0.502231 Mo\n0.502231 0.628353 0.309884 Mo\n0.128353 0.002231 0.809884 Mo\n0.371647 0.690116 0.497769 Mo\n0.410674 0.250000 0.089326 Mo\n0.276223 0.456073 0.134395 Mo\n0.002231 0.809884 0.128353 Mo\n0.223777 0.365605 0.043927 Mo\n0.809884 0.128353 0.002231 Mo\n0.589326 0.750000 0.910674 Mo\n0.250000 0.089326 0.410674 Mo\n0.956073 0.776223 0.634395 Mo\n0.190116 0.871647 0.997769 Mo\n0.309884 0.502231 0.628353 Mo\n0.089326 0.410674 0.250000 Mo\n0.456073 0.134395 0.276223 Mo\n0.134395 0.276223 0.456073 Mo\n0.776223 0.634395 0.956073 Mo\n0.543927 0.865605 0.723777 Mo\n0.723777 0.543927 0.865605 Mo\n0.497769 0.371647 0.690116 Mo\n0.871647 0.997769 0.190116 Mo\n0.365605 0.043927 0.223777 Mo\n0.043927 0.223777 0.365605 Mo\n0.910674 0.589326 0.750000 Mo\n0.690116 0.497769 0.371647 Mo\n0.865605 0.723777 0.543927 Mo\n0.052949 0.688756 0.306278 Se\n0.811244 0.447051 0.193722 Se\n0.552949 0.806278 0.188756 Se\n0.080486 0.461243 0.813944 Se\n0.447051 0.193722 0.811244 Se\n0.188756 0.552949 0.806278 Se\n0.177174 0.177174 0.177174 Se\n0.688756 0.306278 0.052949 Se\n0.038757 0.419514 0.686056 Se\n0.919514 0.538757 0.186056 Se\n0.419514 0.686056 0.038757 Se\n0.059770 0.750000 0.440230 Se\n0.693722 0.947051 0.311244 Se\n0.947051 0.311244 0.693722 Se\n0.677174 0.677174 0.677174 Se\n0.306278 0.052949 0.688756 Se\n0.538757 0.186056 0.919514 Se\n0.822826 0.822826 0.822826 Se\n0.440230 0.059770 0.750000 Se\n0.053884 0.053884 0.053884 Se\n0.193722 0.811244 0.447051 Se\n0.806278 0.188756 0.552949 Se\n0.813944 0.080486 0.461243 Se\n0.461243 0.813944 0.080486 Se\n0.940230 0.250000 0.559770 Se\n0.446116 0.446116 0.446116 Se\n0.311244 0.693722 0.947051 Se\n0.250000 0.559770 0.940230 Se\n0.686056 0.038757 0.419514 Se\n0.750000 0.440230 0.059770 Se\n0.186056 0.919514 0.538757 Se\n0.322826 0.322826 0.322826 Se\n0.580486 0.313944 0.961243 Se\n0.961243 0.580486 0.313944 Se\n0.553884 0.553884 0.553884 Se\n0.559770 0.940230 0.250000 Se\n0.313944 0.961243 0.580486 Se\n0.946116 0.946116 0.946116 Se\n",
"nsites": 68,
"nelements": 2,
"elements": [
"Mo",
"Se"
],
"chemical_system": "Mo-Se",
"density": 6.072819426029648,
"density_atomic": 0.04230292160187464,
"volume": 1607.453987220273,
"volume_molar": 14.2357561415643,
"formula_full": "Mo30 Se38",
"formula_reduced": "Mo15Se19",
"formula_anonymous": "A15B19",
"energy": -510.06427521,
"energy_per_atom": -7.500945223676471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -492.12827521,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028448,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.114000Z",
"spacegroup": 167
},
{
"id": "mp-15371",
"created_at": "2022-09-04T14:40:58.489270Z",
"structure_string": "Yb30 C38\n1.0\n8.226189 0.000000 0.000000\n0.000000 8.226189 0.000000\n0.000000 0.000000 15.777134\nYb C\n30 38\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.332108 Yb\n0.000000 0.000000 0.667892 Yb\n0.500000 0.500000 0.167892 Yb\n0.500000 0.500000 0.832108 Yb\n0.601832 0.208494 0.656654 Yb\n0.398168 0.791506 0.656654 Yb\n0.291506 0.898168 0.156654 Yb\n0.791506 0.601832 0.343346 Yb\n0.208494 0.398168 0.343346 Yb\n0.898168 0.708494 0.843346 Yb\n0.101832 0.291506 0.843346 Yb\n0.708494 0.101832 0.156654 Yb\n0.791506 0.601832 0.656654 Yb\n0.208494 0.398168 0.656654 Yb\n0.898168 0.708494 0.156654 Yb\n0.398168 0.791506 0.343346 Yb\n0.601832 0.208494 0.343346 Yb\n0.708494 0.101832 0.843346 Yb\n0.291506 0.898168 0.843346 Yb\n0.101832 0.291506 0.156654 Yb\n0.701378 0.905399 0.500000 Yb\n0.298622 0.094601 0.500000 Yb\n0.594601 0.798622 0.000000 Yb\n0.094601 0.701378 0.500000 Yb\n0.905399 0.298622 0.500000 Yb\n0.798622 0.405399 0.000000 Yb\n0.201378 0.594601 0.000000 Yb\n0.405399 0.201378 0.000000 Yb\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.500000 C\n0.500000 0.500000 0.660072 C\n0.500000 0.500000 0.339928 C\n0.000000 0.000000 0.839928 C\n0.000000 0.000000 0.160072 C\n0.907691 0.298453 0.676733 C\n0.092309 0.701547 0.676733 C\n0.201547 0.592309 0.176733 C\n0.701547 0.907691 0.323267 C\n0.298453 0.092309 0.323267 C\n0.592309 0.798453 0.823267 C\n0.407691 0.201547 0.823267 C\n0.798453 0.407691 0.176733 C\n0.649295 0.850705 0.750000 C\n0.350705 0.149295 0.750000 C\n0.598429 0.201758 0.500000 C\n0.649295 0.850705 0.250000 C\n0.850705 0.350705 0.250000 C\n0.850705 0.350705 0.750000 C\n0.149295 0.649295 0.750000 C\n0.350705 0.149295 0.250000 C\n0.701547 0.907691 0.676733 C\n0.298453 0.092309 0.676733 C\n0.592309 0.798453 0.176733 C\n0.092309 0.701547 0.323267 C\n0.907691 0.298453 0.323267 C\n0.798453 0.407691 0.823267 C\n0.201547 0.592309 0.823267 C\n0.407691 0.201547 0.176733 C\n0.701758 0.098429 0.000000 C\n0.098429 0.298242 0.000000 C\n0.901571 0.701758 0.000000 C\n0.201758 0.401571 0.500000 C\n0.798242 0.598429 0.500000 C\n0.298242 0.901571 0.000000 C\n0.401571 0.798242 0.500000 C\n0.149295 0.649295 0.250000 C\n",
"nsites": 68,
"nelements": 2,
"elements": [
"Yb",
"C"
],
"chemical_system": "C-Yb",
"density": 8.783913565945586,
"density_atomic": 0.06369178667036265,
"volume": 1067.6415838659784,
"volume_molar": 9.455129263632745,
"formula_full": "Yb30 C38",
"formula_reduced": "Yb15C19",
"formula_anonymous": "A15B19",
"energy": -377.00488837,
"energy_per_atom": -5.544189534852941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.00488837,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9707366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.959000Z",
"spacegroup": 128
},
{
"id": "mp-570170",
"created_at": "2022-09-04T14:46:59.252615Z",
"structure_string": "Mo30 Se38\n1.0\n4.814659 -8.339234 0.000000\n4.814659 8.339234 0.000000\n0.000000 0.000000 19.851996\nMo Se\n30 38\ndirect\n0.687432 0.504471 0.133435 Mo\n0.165370 0.512081 0.750000 Mo\n0.021011 0.171050 0.559652 Mo\n0.828950 0.849961 0.559652 Mo\n0.687432 0.504471 0.366565 Mo\n0.817039 0.312568 0.366565 Mo\n0.495529 0.182961 0.133435 Mo\n0.312568 0.495529 0.633435 Mo\n0.512081 0.346711 0.250000 Mo\n0.150039 0.978989 0.559652 Mo\n0.487919 0.653289 0.750000 Mo\n0.653289 0.165370 0.250000 Mo\n0.828950 0.849961 0.940348 Mo\n0.495529 0.182961 0.366565 Mo\n0.849961 0.021011 0.440348 Mo\n0.182961 0.687432 0.866565 Mo\n0.849961 0.021011 0.059652 Mo\n0.182961 0.687432 0.633435 Mo\n0.978989 0.828950 0.440348 Mo\n0.504471 0.817039 0.866565 Mo\n0.171050 0.150039 0.440348 Mo\n0.150039 0.978989 0.940348 Mo\n0.312568 0.495529 0.866565 Mo\n0.021011 0.171050 0.940348 Mo\n0.817039 0.312568 0.133435 Mo\n0.978989 0.828950 0.059652 Mo\n0.504471 0.817039 0.633435 Mo\n0.346711 0.834630 0.750000 Mo\n0.171050 0.150039 0.059652 Mo\n0.834630 0.487919 0.250000 Mo\n0.996929 0.624401 0.356109 Se\n0.035389 0.327070 0.048059 Se\n0.372528 0.996929 0.643891 Se\n0.624401 0.627472 0.856109 Se\n0.000000 0.000000 0.338813 Se\n0.342072 0.038120 0.250000 Se\n0.333333 0.666667 0.531883 Se\n0.000000 0.000000 0.838813 Se\n0.327070 0.291681 0.548059 Se\n0.303952 0.342072 0.750000 Se\n0.666667 0.333333 0.468117 Se\n0.291681 0.964611 0.451941 Se\n0.964611 0.672930 0.548059 Se\n0.672930 0.708319 0.048059 Se\n0.038120 0.696048 0.750000 Se\n0.708319 0.035389 0.548059 Se\n0.672930 0.708319 0.451941 Se\n0.627472 0.003071 0.143891 Se\n0.003071 0.375599 0.643891 Se\n0.003071 0.375599 0.856109 Se\n0.961880 0.303952 0.250000 Se\n0.708319 0.035389 0.951941 Se\n0.035389 0.327070 0.451941 Se\n0.666667 0.333333 0.031883 Se\n0.627472 0.003071 0.356109 Se\n0.372528 0.996929 0.856109 Se\n0.996929 0.624401 0.143891 Se\n0.964611 0.672930 0.951941 Se\n0.375599 0.372528 0.356109 Se\n0.657928 0.961880 0.750000 Se\n0.327070 0.291681 0.951941 Se\n0.000000 0.000000 0.661187 Se\n0.333333 0.666667 0.968117 Se\n0.291681 0.964611 0.048059 Se\n0.696048 0.657928 0.250000 Se\n0.624401 0.627472 0.643891 Se\n0.000000 0.000000 0.161187 Se\n0.375599 0.372528 0.143891 Se\n",
"nsites": 68,
"nelements": 2,
"elements": [
"Mo",
"Se"
],
"chemical_system": "Mo-Se",
"density": 6.123546913359304,
"density_atomic": 0.042656286450888356,
"volume": 1594.1378319064584,
"volume_molar": 14.117827080267515,
"formula_full": "Mo30 Se38",
"formula_reduced": "Mo15Se19",
"formula_anonymous": "A15B19",
"energy": -510.17487378,
"energy_per_atom": -7.502571673235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -492.23887378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1917305,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.844000Z",
"spacegroup": 176
},
{
"id": "mp-1203650",
"created_at": "2022-09-04T14:46:22.953355Z",
"structure_string": "Lu30 C38\n1.0\n7.926455 0.000000 0.000000\n0.000000 7.926455 0.000000\n0.000000 0.000000 15.171185\nLu C\n30 38\ndirect\n0.702874 0.907055 0.500000 Lu\n0.202874 0.592945 0.000000 Lu\n0.297126 0.092945 0.500000 Lu\n0.797126 0.407055 0.000000 Lu\n0.907055 0.297126 0.500000 Lu\n0.592945 0.797126 0.000000 Lu\n0.092945 0.702874 0.500000 Lu\n0.407055 0.202874 0.000000 Lu\n0.784071 0.598393 0.648791 Lu\n0.284071 0.901607 0.851209 Lu\n0.215929 0.401607 0.648791 Lu\n0.715929 0.098393 0.851209 Lu\n0.598393 0.215929 0.351209 Lu\n0.901607 0.715929 0.148791 Lu\n0.401607 0.784071 0.351209 Lu\n0.098393 0.284071 0.148791 Lu\n0.598393 0.215929 0.648791 Lu\n0.098393 0.284071 0.851209 Lu\n0.401607 0.784071 0.648791 Lu\n0.901607 0.715929 0.851209 Lu\n0.215929 0.401607 0.351209 Lu\n0.284071 0.901607 0.148791 Lu\n0.784071 0.598393 0.351209 Lu\n0.715929 0.098393 0.148791 Lu\n0.000000 0.000000 0.331619 Lu\n0.500000 0.500000 0.168381 Lu\n0.000000 0.000000 0.668381 Lu\n0.500000 0.500000 0.831619 Lu\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Lu\n0.602605 0.197500 0.500000 C\n0.102605 0.302500 0.000000 C\n0.397395 0.802500 0.500000 C\n0.897395 0.697500 0.000000 C\n0.197500 0.397395 0.500000 C\n0.302500 0.897395 0.000000 C\n0.802500 0.602605 0.500000 C\n0.697500 0.102605 0.000000 C\n0.697283 0.905712 0.667428 C\n0.197283 0.594288 0.832572 C\n0.302717 0.094288 0.667428 C\n0.802717 0.405712 0.832572 C\n0.905712 0.302717 0.332572 C\n0.594288 0.802717 0.167428 C\n0.094288 0.697283 0.332572 C\n0.405712 0.197283 0.167428 C\n0.650895 0.849105 0.750000 C\n0.150895 0.650895 0.750000 C\n0.349105 0.150895 0.750000 C\n0.849105 0.349105 0.750000 C\n0.849105 0.349105 0.250000 C\n0.650895 0.849105 0.250000 C\n0.150895 0.650895 0.250000 C\n0.349105 0.150895 0.250000 C\n0.905712 0.302717 0.667428 C\n0.405712 0.197283 0.832572 C\n0.094288 0.697283 0.667428 C\n0.594288 0.802717 0.832572 C\n0.302717 0.094288 0.332572 C\n0.197283 0.594288 0.167428 C\n0.697283 0.905712 0.332572 C\n0.802717 0.405712 0.167428 C\n0.500000 0.500000 0.663110 C\n0.000000 0.000000 0.836890 C\n0.500000 0.500000 0.336890 C\n0.000000 0.000000 0.163110 C\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 68,
"nelements": 2,
"elements": [
"Lu",
"C"
],
"chemical_system": "C-Lu",
"density": 9.939372288254155,
"density_atomic": 0.07133972184342247,
"volume": 953.1856621090766,
"volume_molar": 8.441497393580379,
"formula_full": "Lu30 C38",
"formula_reduced": "Lu15C19",
"formula_anonymous": "A15B19",
"energy": -511.46881912,
"energy_per_atom": -7.52160028117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -511.46881912,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3146743,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.390000Z",
"spacegroup": 128
},
{
"id": "mp-1204458",
"created_at": "2022-09-04T14:40:20.302982Z",
"structure_string": "Tm30 C38\n1.0\n8.014535 0.000000 0.000000\n0.000000 8.014535 0.000000\n0.000000 0.000000 15.265212\nTm C\n30 38\ndirect\n0.702491 0.906967 0.500000 Tm\n0.202491 0.593033 0.000000 Tm\n0.297509 0.093033 0.500000 Tm\n0.797509 0.406967 0.000000 Tm\n0.906967 0.297509 0.500000 Tm\n0.593033 0.797509 0.000000 Tm\n0.093033 0.702491 0.500000 Tm\n0.406967 0.202491 0.000000 Tm\n0.784211 0.598501 0.649511 Tm\n0.284211 0.901499 0.850489 Tm\n0.215789 0.401499 0.649511 Tm\n0.715789 0.098501 0.850489 Tm\n0.598501 0.215789 0.350489 Tm\n0.901499 0.715789 0.149511 Tm\n0.401499 0.784211 0.350489 Tm\n0.098501 0.284211 0.149511 Tm\n0.598501 0.215789 0.649511 Tm\n0.098501 0.284211 0.850489 Tm\n0.401499 0.784211 0.649511 Tm\n0.901499 0.715789 0.850489 Tm\n0.215789 0.401499 0.350489 Tm\n0.284211 0.901499 0.149511 Tm\n0.784211 0.598501 0.350489 Tm\n0.715789 0.098501 0.149511 Tm\n0.000000 0.000000 0.331248 Tm\n0.500000 0.500000 0.168752 Tm\n0.000000 0.000000 0.668752 Tm\n0.500000 0.500000 0.831248 Tm\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Tm\n0.601681 0.197272 0.500000 C\n0.101681 0.302728 0.000000 C\n0.398319 0.802728 0.500000 C\n0.898319 0.697272 0.000000 C\n0.197272 0.398319 0.500000 C\n0.302728 0.898319 0.000000 C\n0.802728 0.601681 0.500000 C\n0.697272 0.101681 0.000000 C\n0.697917 0.905580 0.668452 C\n0.197917 0.594420 0.831548 C\n0.302083 0.094420 0.668452 C\n0.802083 0.405580 0.831548 C\n0.905580 0.302083 0.331548 C\n0.594420 0.802083 0.168452 C\n0.094420 0.697917 0.331548 C\n0.405580 0.197917 0.168452 C\n0.651067 0.848933 0.750000 C\n0.151067 0.651067 0.750000 C\n0.348933 0.151067 0.750000 C\n0.848933 0.348933 0.750000 C\n0.848933 0.348933 0.250000 C\n0.651067 0.848933 0.250000 C\n0.151067 0.651067 0.250000 C\n0.348933 0.151067 0.250000 C\n0.905580 0.302083 0.668452 C\n0.405580 0.197917 0.831548 C\n0.094420 0.697917 0.668452 C\n0.594420 0.802083 0.831548 C\n0.302083 0.094420 0.331548 C\n0.197917 0.594420 0.168452 C\n0.697917 0.905580 0.331548 C\n0.802083 0.405580 0.168452 C\n0.500000 0.500000 0.663139 C\n0.000000 0.000000 0.836861 C\n0.500000 0.500000 0.336861 C\n0.000000 0.000000 0.163139 C\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 68,
"nelements": 2,
"elements": [
"Tm",
"C"
],
"chemical_system": "C-Tm",
"density": 9.355721831941255,
"density_atomic": 0.06935047068074894,
"volume": 980.5268707264331,
"volume_molar": 8.683633580113092,
"formula_full": "Tm30 C38",
"formula_reduced": "Tm15C19",
"formula_anonymous": "A15B19",
"energy": -508.97721698,
"energy_per_atom": -7.484959073235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -508.97721698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2175982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.806000Z",
"spacegroup": 128
},
{
"id": "mp-1201082",
"created_at": "2022-09-04T14:40:13.024128Z",
"structure_string": "Y30 C38\n1.0\n8.193894 0.000000 0.000000\n0.000000 8.193894 0.000000\n0.000000 0.000000 15.543643\nY C\n30 38\ndirect\n0.703363 0.907076 0.499426 Y\n0.203363 0.592924 0.000574 Y\n0.296637 0.092924 0.499426 Y\n0.796637 0.407075 0.000574 Y\n0.907076 0.296637 0.500574 Y\n0.592924 0.796637 0.999426 Y\n0.092924 0.703363 0.500574 Y\n0.407075 0.203363 0.999426 Y\n0.784607 0.597865 0.650464 Y\n0.284607 0.902135 0.849536 Y\n0.215393 0.402135 0.650464 Y\n0.715393 0.097865 0.849536 Y\n0.597865 0.215393 0.349536 Y\n0.902135 0.715393 0.150464 Y\n0.402135 0.784607 0.349536 Y\n0.097865 0.284607 0.150464 Y\n0.597980 0.215347 0.649876 Y\n0.097980 0.284653 0.850124 Y\n0.402020 0.784653 0.649876 Y\n0.902020 0.715347 0.850124 Y\n0.215347 0.402020 0.350124 Y\n0.284653 0.902020 0.149876 Y\n0.784653 0.597980 0.350124 Y\n0.715347 0.097980 0.149876 Y\n0.000000 0.000000 0.330576 Y\n0.500000 0.500000 0.169424 Y\n0.000000 0.000000 0.669424 Y\n0.500000 0.500000 0.830576 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.604891 0.197156 0.499647 C\n0.104891 0.302844 0.000353 C\n0.395109 0.802844 0.499647 C\n0.895109 0.697156 0.000353 C\n0.197156 0.395109 0.500353 C\n0.302844 0.895109 0.999647 C\n0.802844 0.604891 0.500353 C\n0.697156 0.104891 0.999647 C\n0.696287 0.903157 0.669582 C\n0.196287 0.596843 0.830418 C\n0.303713 0.096843 0.669582 C\n0.803713 0.403157 0.830418 C\n0.903157 0.303713 0.330418 C\n0.596843 0.803713 0.169582 C\n0.096843 0.696287 0.330418 C\n0.403157 0.196287 0.169582 C\n0.651614 0.848795 0.747937 C\n0.151614 0.651205 0.752063 C\n0.348386 0.151205 0.747937 C\n0.848386 0.348795 0.752063 C\n0.848795 0.348386 0.252063 C\n0.651205 0.848386 0.247937 C\n0.151205 0.651614 0.252063 C\n0.348795 0.151614 0.247937 C\n0.904366 0.301363 0.674718 C\n0.404366 0.198637 0.825282 C\n0.095634 0.698637 0.674718 C\n0.595634 0.801363 0.825282 C\n0.301363 0.095634 0.325282 C\n0.198637 0.595634 0.174718 C\n0.698637 0.904366 0.325282 C\n0.801363 0.404366 0.174718 C\n0.500000 0.500000 0.662858 C\n0.000000 0.000000 0.837142 C\n0.500000 0.500000 0.337142 C\n0.000000 0.000000 0.162858 C\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 68,
"nelements": 2,
"elements": [
"Y",
"C"
],
"chemical_system": "C-Y",
"density": 4.970138910566863,
"density_atomic": 0.0651591509825867,
"volume": 1043.598619297119,
"volume_molar": 9.242202621101328,
"formula_full": "Y30 C38",
"formula_reduced": "Y15C19",
"formula_anonymous": "A15B19",
"energy": -565.57091444,
"energy_per_atom": -8.31721933,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -565.57091444,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.339000Z",
"spacegroup": 114
},
{
"id": "mp-1202282",
"created_at": "2022-09-04T14:39:42.162873Z",
"structure_string": "Yb30 C38\n1.0\n8.194883 0.000000 0.000000\n0.000000 8.194883 0.000000\n0.000000 0.000000 15.982274\nYb C\n30 38\ndirect\n0.702244 0.904908 0.499359 Yb\n0.202244 0.595092 0.000641 Yb\n0.297756 0.095092 0.499359 Yb\n0.797756 0.404908 0.000641 Yb\n0.904908 0.297756 0.500641 Yb\n0.595092 0.797756 0.999359 Yb\n0.095092 0.702244 0.500641 Yb\n0.404908 0.202244 0.999359 Yb\n0.795141 0.603792 0.663369 Yb\n0.295141 0.896208 0.836631 Yb\n0.204859 0.396208 0.663369 Yb\n0.704859 0.103792 0.836631 Yb\n0.603792 0.204859 0.336631 Yb\n0.896208 0.704859 0.163369 Yb\n0.396208 0.795141 0.336631 Yb\n0.103792 0.295141 0.163369 Yb\n0.598748 0.211837 0.650076 Yb\n0.098748 0.288163 0.849924 Yb\n0.401252 0.788163 0.650076 Yb\n0.901252 0.711837 0.849924 Yb\n0.211837 0.401252 0.349924 Yb\n0.288163 0.901252 0.150076 Yb\n0.788163 0.598748 0.349924 Yb\n0.711837 0.098748 0.150076 Yb\n0.000000 0.000000 0.331426 Yb\n0.500000 0.500000 0.168574 Yb\n0.000000 0.000000 0.668574 Yb\n0.500000 0.500000 0.831426 Yb\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.596798 0.200372 0.492433 C\n0.096798 0.299628 0.007567 C\n0.403202 0.799628 0.492433 C\n0.903202 0.700372 0.007567 C\n0.200372 0.403202 0.507567 C\n0.299628 0.903202 0.992433 C\n0.799628 0.596798 0.507567 C\n0.700372 0.096798 0.992433 C\n0.700918 0.917288 0.660897 C\n0.200918 0.582712 0.839103 C\n0.299082 0.082712 0.660897 C\n0.799082 0.417288 0.839103 C\n0.917288 0.299082 0.339103 C\n0.582712 0.799082 0.160897 C\n0.082712 0.700918 0.339103 C\n0.417288 0.200918 0.160897 C\n0.657210 0.858563 0.734942 C\n0.157210 0.641437 0.765058 C\n0.342790 0.141437 0.734942 C\n0.842790 0.358563 0.765058 C\n0.858563 0.342790 0.265058 C\n0.641437 0.842790 0.234942 C\n0.141437 0.657210 0.265058 C\n0.358563 0.157210 0.234942 C\n0.900116 0.292141 0.694698 C\n0.400116 0.207859 0.805302 C\n0.099884 0.707859 0.694698 C\n0.599884 0.792141 0.805302 C\n0.292141 0.099884 0.305302 C\n0.207859 0.599884 0.194698 C\n0.707859 0.900116 0.305302 C\n0.792141 0.400116 0.194698 C\n0.500000 0.500000 0.659767 C\n0.000000 0.000000 0.840233 C\n0.500000 0.500000 0.340233 C\n0.000000 0.000000 0.159767 C\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 68,
"nelements": 2,
"elements": [
"Yb",
"C"
],
"chemical_system": "C-Yb",
"density": 8.737545448194428,
"density_atomic": 0.06335557340483572,
"volume": 1073.307308979541,
"volume_molar": 9.505305431487658,
"formula_full": "Yb30 C38",
"formula_reduced": "Yb15C19",
"formula_anonymous": "A15B19",
"energy": -376.68302351,
"energy_per_atom": -5.539456228088235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.68302351,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9377415,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.670000Z",
"spacegroup": 114
},
{
"id": "mp-1198229",
"created_at": "2022-09-04T14:42:17.504204Z",
"structure_string": "Ho30 C38\n1.0\n8.129613 0.000000 0.000000\n0.000000 8.129613 0.000000\n0.000000 0.000000 15.393855\nHo C\n30 38\ndirect\n0.702486 0.906987 0.499279 Ho\n0.202486 0.593013 0.000721 Ho\n0.297514 0.093013 0.499279 Ho\n0.797514 0.406987 0.000721 Ho\n0.906987 0.297514 0.500721 Ho\n0.593013 0.797514 0.999279 Ho\n0.093013 0.702486 0.500721 Ho\n0.406987 0.202486 0.999279 Ho\n0.783701 0.598938 0.650113 Ho\n0.283701 0.901062 0.849887 Ho\n0.216299 0.401062 0.650113 Ho\n0.716299 0.098938 0.849887 Ho\n0.598938 0.216299 0.349887 Ho\n0.901062 0.716299 0.150113 Ho\n0.401062 0.783701 0.349887 Ho\n0.098938 0.283701 0.150113 Ho\n0.597379 0.214844 0.650008 Ho\n0.097379 0.285156 0.849992 Ho\n0.402621 0.785156 0.650008 Ho\n0.902621 0.714844 0.849992 Ho\n0.214844 0.402621 0.349992 Ho\n0.285156 0.902621 0.150008 Ho\n0.785156 0.597379 0.349992 Ho\n0.714844 0.097379 0.150008 Ho\n0.000000 0.000000 0.330728 Ho\n0.500000 0.500000 0.169272 Ho\n0.000000 0.000000 0.669272 Ho\n0.500000 0.500000 0.830728 Ho\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Ho\n0.601342 0.196355 0.499832 C\n0.101342 0.303645 0.000168 C\n0.398658 0.803645 0.499832 C\n0.898658 0.696355 0.000168 C\n0.196355 0.398658 0.500168 C\n0.303645 0.898658 0.999832 C\n0.803645 0.601342 0.500168 C\n0.696355 0.101342 0.999832 C\n0.697214 0.904853 0.667487 C\n0.197214 0.595147 0.832513 C\n0.302786 0.095147 0.667487 C\n0.802786 0.404853 0.832513 C\n0.904853 0.302786 0.332513 C\n0.595147 0.802786 0.167487 C\n0.095147 0.697214 0.332513 C\n0.404853 0.197214 0.167487 C\n0.653558 0.851440 0.746986 C\n0.153558 0.648560 0.753014 C\n0.346442 0.148560 0.746986 C\n0.846442 0.351440 0.753014 C\n0.851440 0.346442 0.253014 C\n0.648560 0.846442 0.246986 C\n0.148560 0.653558 0.253014 C\n0.351440 0.153558 0.246986 C\n0.902803 0.302509 0.675168 C\n0.402803 0.197491 0.824832 C\n0.097197 0.697491 0.675168 C\n0.597197 0.802509 0.824832 C\n0.302509 0.097197 0.324832 C\n0.197491 0.597197 0.175168 C\n0.697491 0.902803 0.324832 C\n0.802509 0.402803 0.175168 C\n0.500000 0.500000 0.662858 C\n0.000000 0.000000 0.837142 C\n0.500000 0.500000 0.337142 C\n0.000000 0.000000 0.162858 C\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 68,
"nelements": 2,
"elements": [
"Ho",
"C"
],
"chemical_system": "C-Ho",
"density": 8.820693124139726,
"density_atomic": 0.06683774316652596,
"volume": 1017.3892291751724,
"volume_molar": 9.010089920295275,
"formula_full": "Ho30 C38",
"formula_reduced": "Ho15C19",
"formula_anonymous": "A15B19",
"energy": -510.2720879,
"energy_per_atom": -7.504001292647058,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -510.2720879,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2041143,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.028000Z",
"spacegroup": 114
}
]
}