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=band_gap&page=83",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=81",
"results": [
{
"id": "mp-1186298",
"created_at": "2022-09-04T14:39:11.681525Z",
"structure_string": "Nd1 Cd1 Hg2\n1.0\n0.000000 3.683987 3.683987\n3.683987 0.000000 3.683987\n3.683987 3.683987 0.000000\nNd Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nd",
"Cd",
"Hg"
],
"chemical_system": "Cd-Hg-Nd",
"density": 10.92396979819525,
"density_atomic": 0.04000144948973658,
"volume": 99.99637640696757,
"volume_molar": 15.054806355317545,
"formula_full": "Nd1 Cd1 Hg2",
"formula_reduced": "NdCdHg2",
"formula_anonymous": "ABC2",
"energy": -7.95087661,
"energy_per_atom": -1.9877191525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.95087661,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0073132,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.763000Z",
"spacegroup": 225
},
{
"id": "mp-27467",
"created_at": "2022-09-04T14:39:10.450286Z",
"structure_string": "Ta24 S4\n1.0\n2.658410 7.120769 0.000000\n-2.658410 7.120769 0.000000\n0.000000 7.016025 13.136951\nTa S\n24 4\ndirect\n0.680076 0.998149 0.545984 Ta\n0.001851 0.319924 0.954016 Ta\n0.319924 0.001851 0.454016 Ta\n0.998149 0.680076 0.045984 Ta\n0.273788 0.599364 0.594418 Ta\n0.400636 0.726212 0.905582 Ta\n0.726212 0.400636 0.405582 Ta\n0.599364 0.273788 0.094418 Ta\n0.889540 0.181849 0.826302 Ta\n0.818151 0.110460 0.673698 Ta\n0.110460 0.818151 0.173698 Ta\n0.181849 0.889540 0.326302 Ta\n0.063495 0.358106 0.603064 Ta\n0.641894 0.936505 0.896936 Ta\n0.936505 0.641894 0.396936 Ta\n0.358106 0.063495 0.103064 Ta\n0.424635 0.787289 0.682786 Ta\n0.212711 0.575365 0.817214 Ta\n0.575365 0.212711 0.317214 Ta\n0.787289 0.424635 0.182786 Ta\n0.654584 0.840597 0.248287 Ta\n0.159403 0.345416 0.251713 Ta\n0.345416 0.159403 0.751713 Ta\n0.840597 0.654584 0.748287 Ta\n0.306561 0.475541 0.456430 S\n0.524459 0.693439 0.043570 S\n0.693439 0.524459 0.543570 S\n0.475541 0.306561 0.956430 S\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Ta",
"S"
],
"chemical_system": "S-Ta",
"density": 14.92729852688672,
"density_atomic": 0.05629691495557728,
"volume": 497.36295536077273,
"volume_molar": 10.69710616425775,
"formula_full": "Ta24 S4",
"formula_reduced": "Ta6S",
"formula_anonymous": "AB6",
"energy": -310.56176849,
"energy_per_atom": -11.091491731785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.54976849,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008955,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.668000Z",
"spacegroup": 15
},
{
"id": "mp-1246545",
"created_at": "2022-09-04T14:39:10.206870Z",
"structure_string": "Sr2 Ru14 N20\n1.0\n7.398375 0.000000 0.081820\n0.000000 6.943591 0.000000\n-2.728896 0.000000 10.110972\nSr Ru N\n2 14 20\ndirect\n0.853393 0.066297 0.648316 Sr\n0.853393 0.933703 0.148316 Sr\n0.542176 0.926183 0.856761 Ru\n0.542176 0.073817 0.356761 Ru\n0.352873 0.029494 0.041384 Ru\n0.352873 0.970506 0.541384 Ru\n0.146588 0.366613 0.074532 Ru\n0.146588 0.633387 0.574532 Ru\n0.654247 0.400287 0.995299 Ru\n0.654247 0.599713 0.495299 Ru\n0.857471 0.599796 0.782688 Ru\n0.857471 0.400204 0.282688 Ru\n0.288427 0.627670 0.886841 Ru\n0.288427 0.372330 0.386841 Ru\n0.487023 0.361527 0.664450 Ru\n0.487023 0.638473 0.164449 Ru\n0.766624 0.833662 0.820527 N\n0.766624 0.166338 0.320527 N\n0.581457 0.134041 0.991198 N\n0.581457 0.865959 0.491198 N\n0.271587 0.900835 0.872383 N\n0.271587 0.099165 0.372383 N\n0.124177 0.098357 0.076432 N\n0.124177 0.901643 0.576432 N\n0.313625 0.517922 0.724325 N\n0.313625 0.482078 0.224325 N\n0.480160 0.094143 0.702642 N\n0.480160 0.905857 0.202642 N\n0.897744 0.421656 0.107424 N\n0.897744 0.578344 0.607424 N\n0.069822 0.498973 0.910929 N\n0.069822 0.501027 0.410929 N\n0.692138 0.412333 0.819087 N\n0.692138 0.587667 0.319087 N\n0.562768 0.669879 0.994081 N\n0.562768 0.330121 0.494081 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Ru",
"N"
],
"chemical_system": "N-Ru-Sr",
"density": 5.961632120132073,
"density_atomic": 0.06910265975160107,
"volume": 520.9640284383685,
"volume_molar": 8.71477419486805,
"formula_full": "Sr2 Ru14 N20",
"formula_reduced": "SrRu7N10",
"formula_anonymous": "AB7C10",
"energy": -296.1808223600001,
"energy_per_atom": -8.227245065555557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.96082236,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.137000Z",
"spacegroup": 7
},
{
"id": "mp-849422",
"created_at": "2022-09-04T14:39:07.655761Z",
"structure_string": "Li4 Cr3 Co3 W2 O16\n1.0\n2.975783 5.142443 0.000000\n-2.975783 5.142443 0.000000\n0.000000 0.082612 9.673368\nLi Cr Co W O\n4 3 3 2 16\ndirect\n0.670841 0.670841 0.090938 Li\n0.997165 0.997165 0.013444 Li\n0.997326 0.997326 0.506692 Li\n0.335122 0.335122 0.596593 Li\n0.336279 0.831245 0.786932 Cr\n0.831245 0.336279 0.786932 Cr\n0.172013 0.172013 0.286019 Cr\n0.827927 0.827927 0.786243 Co\n0.175413 0.657898 0.285567 Co\n0.657898 0.175413 0.285567 Co\n0.669404 0.669404 0.512814 W\n0.333077 0.333077 0.013396 W\n0.348969 0.841336 0.416287 O\n0.520819 0.520819 0.658024 O\n0.668648 0.668648 0.887727 O\n0.994817 0.994817 0.694511 O\n0.999780 0.999780 0.201116 O\n0.841336 0.348969 0.416287 O\n0.526984 0.957869 0.662725 O\n0.957869 0.526984 0.662725 O\n0.167400 0.167400 0.902503 O\n0.828417 0.828417 0.421100 O\n0.038163 0.466292 0.145366 O\n0.466292 0.038163 0.145366 O\n0.334298 0.334298 0.391085 O\n0.157375 0.660146 0.903421 O\n0.482962 0.482962 0.129350 O\n0.660146 0.157375 0.903421 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Cr",
"Co",
"W",
"O"
],
"chemical_system": "Co-Cr-Li-O-W",
"density": 5.520314759964321,
"density_atomic": 0.09457570359667052,
"volume": 296.0591244386547,
"volume_molar": 6.367534716614053,
"formula_full": "Li4 Cr3 Co3 W2 O16",
"formula_reduced": "Li4Cr3Co3(WO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -221.1714214,
"energy_per_atom": -7.898979335714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.3924214,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9999301,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.868000Z",
"spacegroup": 8
},
{
"id": "mp-974038",
"created_at": "2022-09-04T14:39:11.365457Z",
"structure_string": "Ni8 W16 C4\n1.0\n0.000000 5.660360 5.660360\n5.660360 0.000000 5.660360\n5.660360 5.660360 0.000000\nNi W C\n8 16 4\ndirect\n0.833463 0.833463 0.833463 Ni\n0.833463 0.833463 0.499610 Ni\n0.499610 0.833463 0.833463 Ni\n0.833463 0.499610 0.833463 Ni\n0.416537 0.416537 0.416537 Ni\n0.416537 0.416537 0.750390 Ni\n0.416537 0.750390 0.416537 Ni\n0.750390 0.416537 0.416537 Ni\n0.441083 0.058917 0.058917 W\n0.058917 0.441083 0.441083 W\n0.058917 0.441083 0.058917 W\n0.058917 0.058917 0.441083 W\n0.441083 0.058917 0.441083 W\n0.441083 0.441083 0.058917 W\n0.191083 0.808917 0.191083 W\n0.808917 0.191083 0.808917 W\n0.808917 0.191083 0.191083 W\n0.191083 0.191083 0.808917 W\n0.191083 0.808917 0.808917 W\n0.808917 0.808917 0.191083 W\n0.625000 0.625000 0.625000 W\n0.625000 0.625000 0.125000 W\n0.125000 0.625000 0.625000 W\n0.625000 0.125000 0.625000 W\n0.125000 0.125000 0.125000 C\n0.125000 0.125000 0.625000 C\n0.625000 0.125000 0.125000 C\n0.125000 0.625000 0.125000 C\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ni",
"W",
"C"
],
"chemical_system": "C-Ni-W",
"density": 15.835846033533404,
"density_atomic": 0.07719619168426702,
"volume": 362.71219329730934,
"volume_molar": 7.801085297874019,
"formula_full": "Ni8 W16 C4",
"formula_reduced": "Ni2W4C",
"formula_anonymous": "AB2C4",
"energy": -292.8947043,
"energy_per_atom": -10.460525153571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.8947043,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002823,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.039000Z",
"spacegroup": 227
},
{
"id": "mp-774502",
"created_at": "2022-09-04T14:40:11.734044Z",
"structure_string": "Nb1 Sb3 P6 O24\n1.0\n7.933026 -4.420143 0.000000\n7.933026 4.420143 0.000000\n5.470200 0.000000 7.248964\nNb Sb P O\n1 3 6 24\ndirect\n0.141542 0.141542 0.141542 Nb\n0.856621 0.856621 0.856621 Sb\n0.642066 0.642066 0.642066 Sb\n0.355515 0.355515 0.355515 Sb\n0.537367 0.960911 0.250051 P\n0.250051 0.537367 0.960911 P\n0.960911 0.250051 0.537367 P\n0.039120 0.747746 0.462111 P\n0.747746 0.462111 0.039120 P\n0.462111 0.039120 0.747746 P\n0.480972 0.872945 0.726846 O\n0.872945 0.726846 0.480972 O\n0.716494 0.937369 0.080702 O\n0.726846 0.480972 0.872945 O\n0.553891 0.783514 0.420007 O\n0.367921 0.000507 0.215953 O\n0.080702 0.716494 0.937369 O\n0.420007 0.553891 0.783514 O\n0.783514 0.420007 0.553891 O\n0.015237 0.774442 0.628840 O\n0.066601 0.921917 0.287759 O\n0.774442 0.628840 0.015237 O\n0.215953 0.367921 0.000507 O\n0.937369 0.080702 0.716494 O\n0.000507 0.215953 0.367921 O\n0.218550 0.579374 0.436370 O\n0.579374 0.436370 0.218550 O\n0.921917 0.287759 0.066601 O\n0.628840 0.015237 0.774442 O\n0.436370 0.218550 0.579374 O\n0.277682 0.516816 0.126240 O\n0.287759 0.066601 0.921917 O\n0.126240 0.277682 0.516816 O\n0.516816 0.126240 0.277682 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Nb",
"Sb",
"P",
"O"
],
"chemical_system": "Nb-O-P-Sb",
"density": 3.3578958651144015,
"density_atomic": 0.06688023353782148,
"volume": 508.37143056285294,
"volume_molar": 9.004365627094312,
"formula_full": "Nb1 Sb3 P6 O24",
"formula_reduced": "NbSb3(PO4)6",
"formula_anonymous": "AB3C6D24",
"energy": -256.78550307,
"energy_per_atom": -7.552514796176471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.29750307,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0089227,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.864000Z",
"spacegroup": 146
},
{
"id": "mp-1101924",
"created_at": "2022-09-04T14:39:10.422506Z",
"structure_string": "Ni1 S1 O9\n1.0\n3.797055 -4.378365 0.000000\n3.797055 4.378365 0.000000\n-1.251616 0.000000 5.658725\nNi S O\n1 1 9\ndirect\n0.000620 0.000620 0.000620 Ni\n0.451085 0.451085 0.451085 S\n0.568841 0.263836 0.520408 O\n0.263836 0.520408 0.568841 O\n0.520408 0.568841 0.263836 O\n0.081534 0.931172 0.710119 O\n0.931172 0.710119 0.081534 O\n0.710119 0.081534 0.931172 O\n0.303649 0.947778 0.024957 O\n0.947778 0.024957 0.303649 O\n0.024957 0.303649 0.947778 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ni",
"S",
"O"
],
"chemical_system": "Ni-O-S",
"density": 2.071823775722673,
"density_atomic": 0.058463558944044,
"volume": 188.15139205822553,
"volume_molar": 10.300674246950729,
"formula_full": "Ni1 S1 O9",
"formula_reduced": "NiSO9",
"formula_anonymous": "ABC9",
"energy": -55.16573229,
"energy_per_atom": -5.015066571818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.44173229,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9701809,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.510000Z",
"spacegroup": 146
},
{
"id": "mp-1225660",
"created_at": "2022-09-04T14:39:10.464401Z",
"structure_string": "Dy6 Ga8 Cu4\n1.0\n2.216358 5.167357 0.000000\n-2.216358 5.167357 0.000000\n0.000000 4.392935 15.214870\nDy Ga Cu\n6 8 4\ndirect\n0.608456 0.608456 0.074786 Dy\n0.942177 0.942177 0.402170 Dy\n0.275722 0.275722 0.737683 Dy\n0.724107 0.724107 0.260866 Dy\n0.056185 0.056185 0.594965 Dy\n0.390062 0.390062 0.928148 Dy\n0.379618 0.379618 0.536670 Ga\n0.712732 0.712732 0.870611 Ga\n0.904270 0.904270 0.073427 Ga\n0.237161 0.237161 0.406566 Ga\n0.569992 0.569992 0.740057 Ga\n0.427481 0.427481 0.259467 Ga\n0.757332 0.757332 0.594978 Ga\n0.090896 0.090896 0.928731 Ga\n0.295900 0.295900 0.127940 Cu\n0.627757 0.627757 0.461895 Cu\n0.961543 0.961543 0.794735 Cu\n0.038608 0.038608 0.206306 Cu\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Dy",
"Ga",
"Cu"
],
"chemical_system": "Cu-Dy-Ga",
"density": 8.514502016954317,
"density_atomic": 0.05164947184125321,
"volume": 348.50307966988987,
"volume_molar": 11.659636672586506,
"formula_full": "Dy6 Ga8 Cu4",
"formula_reduced": "Dy3(Ga2Cu)2",
"formula_anonymous": "A2B3C4",
"energy": -78.33344166,
"energy_per_atom": -4.35185787,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.33344166,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.408000Z",
"spacegroup": 8
},
{
"id": "mp-865048",
"created_at": "2022-09-04T14:39:08.744954Z",
"structure_string": "Ti1 Zn1 Ir2\n1.0\n0.000000 3.067706 3.067706\n3.067706 0.000000 3.067706\n3.067706 3.067706 0.000000\nTi Zn Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Ir\n0.250000 0.250000 0.250000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Zn",
"Ir"
],
"chemical_system": "Ir-Ti-Zn",
"density": 14.313777472598122,
"density_atomic": 0.06927695467408063,
"volume": 57.739258586327054,
"volume_molar": 8.692848564622503,
"formula_full": "Ti1 Zn1 Ir2",
"formula_reduced": "TiZnIr2",
"formula_anonymous": "ABC2",
"energy": -29.6619482,
"energy_per_atom": -7.41548705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.6619482,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001845,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.558000Z",
"spacegroup": 225
},
{
"id": "mp-1227626",
"created_at": "2022-09-04T14:39:10.656987Z",
"structure_string": "Ca8 Tb4 Mn12 O36\n1.0\n5.362053 0.000000 0.000000\n0.000000 7.649143 0.000000\n0.000000 0.000000 16.355899\nCa Tb Mn O\n8 4 12 36\ndirect\n0.509062 0.750000 0.484669 Ca\n0.509071 0.750000 0.818547 Ca\n0.990929 0.750000 0.318547 Ca\n0.990938 0.750000 0.984669 Ca\n0.490929 0.250000 0.181453 Ca\n0.490938 0.250000 0.515331 Ca\n0.009062 0.250000 0.015331 Ca\n0.009071 0.250000 0.681453 Ca\n0.510444 0.750000 0.149904 Tb\n0.989556 0.750000 0.649904 Tb\n0.489556 0.250000 0.850096 Tb\n0.010444 0.250000 0.350096 Tb\n0.000791 0.001449 0.166726 Mn\n0.000000 0.000000 0.500000 Mn\n0.999209 0.998551 0.833274 Mn\n0.500000 0.500000 0.000000 Mn\n0.500791 0.501449 0.333274 Mn\n0.499209 0.498551 0.666726 Mn\n0.000791 0.498551 0.166726 Mn\n0.000000 0.500000 0.500000 Mn\n0.999209 0.501449 0.833274 Mn\n0.500000 0.000000 0.000000 Mn\n0.500791 0.998551 0.333274 Mn\n0.499209 0.001449 0.666726 Mn\n0.787887 0.951980 0.071430 O\n0.796696 0.963378 0.401289 O\n0.796706 0.954488 0.734627 O\n0.703294 0.545512 0.234627 O\n0.712113 0.548020 0.571430 O\n0.703304 0.536622 0.901289 O\n0.203294 0.454488 0.265373 O\n0.203304 0.463378 0.598711 O\n0.212113 0.451980 0.928570 O\n0.296696 0.036622 0.098711 O\n0.287887 0.048020 0.428570 O\n0.296706 0.045512 0.765373 O\n0.203294 0.045512 0.265373 O\n0.203304 0.036622 0.598711 O\n0.212113 0.048020 0.928570 O\n0.296696 0.463378 0.098711 O\n0.287887 0.451980 0.428570 O\n0.296706 0.454488 0.765373 O\n0.787887 0.548020 0.071430 O\n0.796696 0.536622 0.401289 O\n0.796706 0.545512 0.734627 O\n0.703294 0.954488 0.234627 O\n0.712113 0.951980 0.571430 O\n0.703304 0.963378 0.901289 O\n0.420838 0.750000 0.008578 O\n0.421505 0.750000 0.338703 O\n0.412236 0.750000 0.673030 O\n0.087764 0.750000 0.173030 O\n0.079162 0.750000 0.508578 O\n0.078495 0.750000 0.838703 O\n0.587764 0.250000 0.326970 O\n0.578495 0.250000 0.661297 O\n0.579162 0.250000 0.991422 O\n0.921505 0.250000 0.161297 O\n0.920838 0.250000 0.491422 O\n0.912236 0.250000 0.826970 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ca",
"Tb",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Tb",
"density": 5.424806197174896,
"density_atomic": 0.08944023834560877,
"volume": 670.8389994238629,
"volume_molar": 6.733144803046768,
"formula_full": "Ca8 Tb4 Mn12 O36",
"formula_reduced": "Ca2TbMn3O9",
"formula_anonymous": "AB2C3D9",
"energy": -484.45137329,
"energy_per_atom": -8.074189554833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -439.70337329,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0353991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.459000Z",
"spacegroup": 62
},
{
"id": "mp-1078853",
"created_at": "2022-09-04T14:39:08.766568Z",
"structure_string": "Dy3 Cd3 Cu3\n1.0\n3.770332 -6.530407 0.000000\n3.770332 6.530407 0.000000\n0.000000 0.000000 3.888877\nDy Cd Cu\n3 3 3\ndirect\n0.000000 0.411755 0.500000 Dy\n0.588245 0.588245 0.500000 Dy\n0.411755 0.000000 0.500000 Dy\n0.000000 0.747520 0.000000 Cd\n0.252480 0.252480 0.000000 Cd\n0.747520 0.000000 0.000000 Cd\n0.333333 0.666667 0.000000 Cu\n0.666667 0.333333 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Dy",
"Cd",
"Cu"
],
"chemical_system": "Cd-Cu-Dy",
"density": 8.804400846113847,
"density_atomic": 0.046996818994215275,
"volume": 191.50232276588312,
"volume_molar": 12.813932706256674,
"formula_full": "Dy3 Cd3 Cu3",
"formula_reduced": "DyCdCu",
"formula_anonymous": "ABC",
"energy": -31.50960462,
"energy_per_atom": -3.50106718,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.50960462,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017339,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.938000Z",
"spacegroup": 189
},
{
"id": "mp-1187074",
"created_at": "2022-09-04T14:39:13.474916Z",
"structure_string": "Th3 S1\n1.0\n4.742042 0.000000 0.000000\n0.000000 4.742042 0.000000\n0.000000 0.000000 4.742042\nTh S\n3 1\ndirect\n0.000000 0.500000 0.500000 Th\n0.500000 0.000000 0.500000 Th\n0.500000 0.500000 0.000000 Th\n0.000000 0.000000 0.000000 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Th",
"S"
],
"chemical_system": "S-Th",
"density": 11.339428486061037,
"density_atomic": 0.03751144574312712,
"volume": 106.63411982015872,
"volume_molar": 16.054141984392544,
"formula_full": "Th3 S1",
"formula_reduced": "Th3S",
"formula_anonymous": "AB3",
"energy": -27.6255678,
"energy_per_atom": -6.90639195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.1225678,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0202912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.478000Z",
"spacegroup": 221
}
]
}