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=9",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=7",
"results": [
{
"id": "mp-973633",
"created_at": "2022-09-04T14:41:54.442457Z",
"structure_string": "Lu2 Si4 Ni2\n1.0\n1.951005 -8.254415 0.000000\n1.951005 8.254415 0.000000\n0.000000 0.000000 3.892321\nLu Si Ni\n2 4 2\ndirect\n0.895173 0.104827 0.750000 Lu\n0.104827 0.895173 0.250000 Lu\n0.539564 0.460436 0.750000 Si\n0.460436 0.539564 0.250000 Si\n0.250243 0.749757 0.750000 Si\n0.749757 0.250243 0.250000 Si\n0.674607 0.325393 0.750000 Ni\n0.325393 0.674607 0.250000 Ni\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Lu",
"Si",
"Ni"
],
"chemical_system": "Lu-Ni-Si",
"density": 7.6778778873665585,
"density_atomic": 0.063812632298352,
"volume": 125.3670270581614,
"volume_molar": 9.437223545087209,
"formula_full": "Lu2 Si4 Ni2",
"formula_reduced": "LuSi2Ni",
"formula_anonymous": "ABC2",
"energy": -48.64821643,
"energy_per_atom": -6.08102705375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.64821643,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.96e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.850000Z",
"spacegroup": 63
},
{
"id": "mp-12156",
"created_at": "2022-09-04T14:41:53.572420Z",
"structure_string": "K12 Sb20 O56\n1.0\n7.276461 0.000000 0.000000\n0.000000 7.458080 0.000000\n0.000000 0.000000 24.691793\nK Sb O\n12 20 56\ndirect\n0.222112 0.500000 0.015272 K\n0.722112 0.500000 0.484728 K\n0.777888 0.500000 0.984728 K\n0.277888 0.500000 0.515272 K\n0.126281 0.000000 0.294038 K\n0.626281 0.000000 0.205962 K\n0.873719 0.000000 0.705962 K\n0.373719 0.000000 0.794038 K\n0.102766 0.500000 0.383329 K\n0.602766 0.500000 0.116671 K\n0.897234 0.500000 0.616671 K\n0.397234 0.500000 0.883329 K\n0.093498 0.000000 0.937788 Sb\n0.593498 0.000000 0.562212 Sb\n0.906502 0.000000 0.062212 Sb\n0.406502 0.000000 0.437788 Sb\n0.082019 0.000000 0.557097 Sb\n0.582019 0.000000 0.942903 Sb\n0.917981 0.000000 0.442903 Sb\n0.417981 0.000000 0.057097 Sb\n0.324960 0.500000 0.256217 Sb\n0.824960 0.500000 0.243783 Sb\n0.675040 0.500000 0.743783 Sb\n0.175040 0.500000 0.756217 Sb\n0.109943 0.735597 0.145332 Sb\n0.609943 0.264403 0.354668 Sb\n0.890057 0.735597 0.854668 Sb\n0.390057 0.264403 0.645332 Sb\n0.890057 0.264403 0.854668 Sb\n0.390057 0.735597 0.645332 Sb\n0.109943 0.264403 0.145332 Sb\n0.609943 0.735597 0.354668 Sb\n0.953717 0.743539 0.073870 O\n0.453717 0.256461 0.426130 O\n0.046283 0.743539 0.926130 O\n0.546283 0.256461 0.573870 O\n0.046283 0.256461 0.926130 O\n0.546283 0.743539 0.573870 O\n0.953717 0.256461 0.073870 O\n0.453717 0.743539 0.426130 O\n0.878143 0.684540 0.185108 O\n0.378143 0.315460 0.314892 O\n0.121857 0.684540 0.814892 O\n0.621857 0.315460 0.685108 O\n0.121857 0.315460 0.814892 O\n0.621857 0.684540 0.685108 O\n0.878143 0.315460 0.185108 O\n0.378143 0.684540 0.314892 O\n0.839237 0.802234 0.396324 O\n0.339237 0.197766 0.103676 O\n0.160763 0.802234 0.603676 O\n0.660763 0.197766 0.896324 O\n0.160763 0.197766 0.603676 O\n0.338553 0.000000 0.906040 O\n0.660763 0.802234 0.896324 O\n0.339237 0.802234 0.103676 O\n0.761187 0.725739 0.288430 O\n0.261187 0.274261 0.211570 O\n0.238813 0.725739 0.711570 O\n0.738813 0.274261 0.788430 O\n0.238813 0.274261 0.711570 O\n0.738813 0.725739 0.788430 O\n0.761187 0.274261 0.288430 O\n0.261187 0.725739 0.211570 O\n0.500000 0.820767 0.000000 O\n0.000000 0.179233 0.500000 O\n0.500000 0.179233 0.000000 O\n0.000000 0.820767 0.500000 O\n0.160580 0.000000 0.017629 O\n0.660580 0.000000 0.482371 O\n0.839420 0.000000 0.982371 O\n0.339420 0.000000 0.517629 O\n0.183174 0.500000 0.119474 O\n0.683174 0.500000 0.380526 O\n0.816826 0.500000 0.880526 O\n0.316826 0.500000 0.619474 O\n0.027568 0.000000 0.142630 O\n0.527568 0.000000 0.357370 O\n0.972432 0.000000 0.857370 O\n0.472432 0.000000 0.642630 O\n0.064895 0.500000 0.281546 O\n0.564895 0.500000 0.218454 O\n0.935105 0.500000 0.718454 O\n0.435105 0.500000 0.781546 O\n0.161447 0.000000 0.406040 O\n0.661447 0.000000 0.093960 O\n0.838553 0.000000 0.593960 O\n0.839237 0.197766 0.396324 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"K",
"Sb",
"O"
],
"chemical_system": "K-O-Sb",
"density": 4.709473580725377,
"density_atomic": 0.06567238688324376,
"volume": 1339.9847969048483,
"volume_molar": 9.16997393547842,
"formula_full": "K12 Sb20 O56",
"formula_reduced": "K3Sb5O14",
"formula_anonymous": "A3B5C14",
"energy": -546.79136321,
"energy_per_atom": -6.213538218295454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -508.31936321,
"band_gap": 1.5535,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0075483,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.350000Z",
"spacegroup": 55
},
{
"id": "mp-945",
"created_at": "2022-09-04T14:41:53.590304Z",
"structure_string": "Ni1 Pt1\n1.0\n2.718763 0.000000 0.000000\n0.000000 2.718763 0.000000\n0.000000 0.000000 3.627736\nNi Pt\n1 1\ndirect\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ni",
"Pt"
],
"chemical_system": "Ni-Pt",
"density": 15.71533577019697,
"density_atomic": 0.07458502146487017,
"volume": 26.815035522139087,
"volume_molar": 8.074195919936084,
"formula_full": "Ni1 Pt1",
"formula_reduced": "NiPt",
"formula_anonymous": "AB",
"energy": -12.03916604,
"energy_per_atom": -6.01958302,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.03916604,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9215788,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.513000Z",
"spacegroup": 123
},
{
"id": "mp-559039",
"created_at": "2022-09-04T14:41:53.964358Z",
"structure_string": "P6 H18 Pb6 C6 O18\n1.0\n6.407075 -10.333517 0.000000\n6.407075 10.333517 0.000000\n-10.259123 0.000000 6.525534\nP H Pb C O\n6 18 6 6 18\ndirect\n0.728450 0.876285 0.386896 P\n0.876285 0.386896 0.728450 P\n0.613104 0.271550 0.123715 P\n0.123715 0.613104 0.271550 P\n0.271550 0.123715 0.613104 P\n0.386896 0.728450 0.876285 P\n0.139870 0.020024 0.322155 H\n0.629375 0.970166 0.948173 H\n0.029834 0.051827 0.370625 H\n0.716646 0.729164 0.472236 H\n0.322155 0.139870 0.020024 H\n0.970166 0.948173 0.629375 H\n0.948173 0.629375 0.970166 H\n0.051827 0.370625 0.029834 H\n0.020024 0.322155 0.139870 H\n0.270836 0.527764 0.283354 H\n0.283354 0.270836 0.527764 H\n0.677845 0.860130 0.979976 H\n0.472236 0.716646 0.729164 H\n0.860130 0.979976 0.677845 H\n0.729164 0.472236 0.716646 H\n0.979976 0.677845 0.860130 H\n0.527764 0.283354 0.270836 H\n0.370625 0.029834 0.051827 H\n0.416833 0.893285 0.256599 Pb\n0.256599 0.416833 0.893285 Pb\n0.893285 0.256599 0.416833 Pb\n0.106715 0.743401 0.583167 Pb\n0.743401 0.583167 0.106715 Pb\n0.583167 0.106715 0.743401 Pb\n0.115292 0.441249 0.171287 C\n0.558751 0.828713 0.884708 C\n0.171287 0.115292 0.441249 C\n0.441249 0.171287 0.115292 C\n0.884708 0.558751 0.828713 C\n0.828713 0.884708 0.558751 C\n0.299954 0.533967 0.793462 O\n0.793462 0.299954 0.533967 O\n0.489717 0.101319 0.906285 O\n0.203416 0.654873 0.714792 O\n0.906285 0.489717 0.101319 O\n0.345127 0.285208 0.796584 O\n0.101319 0.906285 0.489717 O\n0.654873 0.714792 0.203416 O\n0.285208 0.796584 0.345127 O\n0.093715 0.510283 0.898681 O\n0.206538 0.700046 0.466033 O\n0.714792 0.203416 0.654873 O\n0.510283 0.898681 0.093715 O\n0.466033 0.206538 0.700046 O\n0.533967 0.793462 0.299954 O\n0.700046 0.466033 0.206538 O\n0.796584 0.345127 0.285208 O\n0.898681 0.093715 0.510283 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"P",
"H",
"Pb",
"C",
"O"
],
"chemical_system": "C-H-O-P-Pb",
"density": 3.473046859505793,
"density_atomic": 0.06249420407600293,
"volume": 864.0801302842001,
"volume_molar": 9.636318837945542,
"formula_full": "P6 H18 Pb6 C6 O18",
"formula_reduced": "PH3PbCO3",
"formula_anonymous": "ABCD3E3",
"energy": -333.94080113,
"energy_per_atom": -6.184088909814815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.57480113,
"band_gap": 4.0996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008842,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.425000Z",
"spacegroup": 148
},
{
"id": "mp-1025181",
"created_at": "2022-09-04T14:41:54.501230Z",
"structure_string": "Tm2 Cr2 C3\n1.0\n1.655145 5.219505 0.000000\n-1.655145 5.219505 0.000000\n0.000000 1.560676 5.284158\nTm Cr C\n2 2 3\ndirect\n0.391618 0.391618 0.316453 Tm\n0.608382 0.608382 0.683547 Tm\n0.154976 0.154976 0.113362 Cr\n0.845024 0.845024 0.886638 Cr\n0.719203 0.719203 0.235444 C\n0.280797 0.280797 0.764556 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Tm",
"Cr",
"C"
],
"chemical_system": "C-Cr-Tm",
"density": 8.691772636511882,
"density_atomic": 0.07667025101858772,
"volume": 91.30007932676442,
"volume_molar": 7.854598987213449,
"formula_full": "Tm2 Cr2 C3",
"formula_reduced": "Tm2Cr2C3",
"formula_anonymous": "A2B2C3",
"energy": -58.31675493,
"energy_per_atom": -8.33096499,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.31675493,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004364,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.387000Z",
"spacegroup": 12
},
{
"id": "mp-29997",
"created_at": "2022-09-04T14:41:53.988965Z",
"structure_string": "La12 As4 I12\n1.0\n-6.335705 6.335705 6.335705\n6.335705 -6.335705 6.335705\n6.335705 6.335705 -6.335705\nLa As I\n12 4 12\ndirect\n0.765343 0.530687 0.515343 La\n0.984657 0.515343 0.250000 La\n0.530687 0.515343 0.765343 La\n0.250000 0.765343 0.734657 La\n0.515343 0.765343 0.530687 La\n0.734657 0.250000 0.765343 La\n0.515343 0.250000 0.984657 La\n0.734657 0.984657 0.969313 La\n0.765343 0.734657 0.250000 La\n0.969313 0.734657 0.984657 La\n0.250000 0.984657 0.515343 La\n0.984657 0.969313 0.734657 La\n0.750000 0.750000 0.750000 As\n0.000000 0.750000 0.500000 As\n0.750000 0.500000 0.000000 As\n0.500000 0.000000 0.750000 As\n0.258690 0.750000 0.241310 I\n0.750000 0.008690 0.491310 I\n0.008690 0.491310 0.750000 I\n0.017381 0.258690 0.008690 I\n0.491310 0.241310 0.482619 I\n0.008690 0.017381 0.258690 I\n0.241310 0.482619 0.491310 I\n0.241310 0.258690 0.750000 I\n0.491310 0.750000 0.008690 I\n0.482619 0.491310 0.241310 I\n0.750000 0.241310 0.258690 I\n0.258690 0.008690 0.017381 I\n",
"nsites": 28,
"nelements": 3,
"elements": [
"La",
"As",
"I"
],
"chemical_system": "As-I-La",
"density": 5.69581305758783,
"density_atomic": 0.027524104438444674,
"volume": 1017.290137908742,
"volume_molar": 21.87951572945092,
"formula_full": "La12 As4 I12",
"formula_reduced": "La3AsI3",
"formula_anonymous": "AB3C3",
"energy": -141.83554103,
"energy_per_atom": -5.065555036785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.28754103,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1272881,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.246000Z",
"spacegroup": 214
},
{
"id": "mp-559956",
"created_at": "2022-09-04T14:41:53.825044Z",
"structure_string": "Pr40 O72\n1.0\n20.298629 0.000000 0.000000\n0.000000 6.948473 0.000000\n0.000000 2.564075 13.167841\nPr O\n40 72\ndirect\n0.105597 0.870833 0.877088 Pr\n0.505974 0.121560 0.129803 Pr\n0.397872 0.089675 0.618769 Pr\n0.897872 0.910325 0.881231 Pr\n0.704573 0.616008 0.621150 Pr\n0.508959 0.639084 0.616949 Pr\n0.602128 0.910325 0.381231 Pr\n0.801655 0.115397 0.642951 Pr\n0.991041 0.639084 0.116949 Pr\n0.394403 0.870833 0.377088 Pr\n0.800035 0.836342 0.369080 Pr\n0.008959 0.360916 0.883051 Pr\n0.587888 0.387102 0.865640 Pr\n0.912112 0.387102 0.365640 Pr\n0.102128 0.089675 0.118769 Pr\n0.494026 0.878440 0.870197 Pr\n0.300035 0.163658 0.130920 Pr\n0.398382 0.367106 0.893016 Pr\n0.005974 0.878440 0.370197 Pr\n0.795427 0.616008 0.121150 Pr\n0.101618 0.367106 0.393016 Pr\n0.698345 0.115397 0.142951 Pr\n0.894403 0.129167 0.122912 Pr\n0.198345 0.884603 0.357049 Pr\n0.412112 0.612898 0.134360 Pr\n0.601618 0.632894 0.106984 Pr\n0.491041 0.360916 0.383051 Pr\n0.301655 0.884603 0.857049 Pr\n0.605597 0.129167 0.622912 Pr\n0.898382 0.632894 0.606984 Pr\n0.199730 0.627983 0.123063 Pr\n0.199965 0.163658 0.630920 Pr\n0.087888 0.612898 0.634360 Pr\n0.300270 0.627983 0.623063 Pr\n0.699965 0.836342 0.869080 Pr\n0.204573 0.383992 0.878850 Pr\n0.800270 0.372017 0.876937 Pr\n0.295427 0.383992 0.378850 Pr\n0.994026 0.121560 0.629803 Pr\n0.699730 0.372017 0.376937 Pr\n0.605313 0.821040 0.562310 O\n0.391765 0.930025 0.180237 O\n0.290631 0.932599 0.674493 O\n0.504124 0.948409 0.684471 O\n0.998085 0.820887 0.560752 O\n0.489408 0.318610 0.574100 O\n0.103607 0.564767 0.818027 O\n0.097022 0.777431 0.066124 O\n0.501915 0.820887 0.060752 O\n0.197477 0.480118 0.679798 O\n0.189675 0.549424 0.305428 O\n0.709369 0.067401 0.325507 O\n0.995876 0.948409 0.184471 O\n0.298497 0.079225 0.311886 O\n0.394164 0.703505 0.948925 O\n0.192811 0.323246 0.071747 O\n0.799570 0.839296 0.547866 O\n0.108235 0.930025 0.680237 O\n0.713000 0.300622 0.557763 O\n0.790631 0.067401 0.825507 O\n0.093801 0.306766 0.574026 O\n0.396393 0.564767 0.318027 O\n0.902978 0.222569 0.933876 O\n0.299570 0.160704 0.952134 O\n0.894164 0.296495 0.551075 O\n0.213000 0.699378 0.942237 O\n0.495876 0.051591 0.315529 O\n0.396998 0.094908 0.798628 O\n0.810325 0.450576 0.694572 O\n0.989408 0.681390 0.925900 O\n0.105836 0.703505 0.448925 O\n0.012047 0.556942 0.299755 O\n0.307189 0.323246 0.571747 O\n0.394687 0.178960 0.437690 O\n0.891765 0.069975 0.319763 O\n0.787000 0.300622 0.057763 O\n0.103002 0.094908 0.298628 O\n0.807189 0.676754 0.928253 O\n0.987953 0.443058 0.700245 O\n0.498085 0.179113 0.939248 O\n0.689675 0.450576 0.194572 O\n0.004124 0.051591 0.815529 O\n0.001915 0.179113 0.439248 O\n0.603607 0.435233 0.681973 O\n0.512047 0.443058 0.200245 O\n0.896393 0.435233 0.181973 O\n0.200430 0.160704 0.452134 O\n0.802523 0.519882 0.320202 O\n0.310325 0.549424 0.805428 O\n0.597022 0.222569 0.433876 O\n0.605836 0.296495 0.051075 O\n0.510592 0.681390 0.425900 O\n0.603002 0.905092 0.201372 O\n0.406199 0.306766 0.074026 O\n0.105313 0.178960 0.937690 O\n0.701503 0.920775 0.688114 O\n0.608235 0.069975 0.819763 O\n0.697477 0.519882 0.820202 O\n0.906199 0.693234 0.425974 O\n0.894687 0.821040 0.062310 O\n0.010592 0.318610 0.074100 O\n0.402978 0.777431 0.566124 O\n0.201503 0.079225 0.811886 O\n0.287000 0.699378 0.442237 O\n0.896998 0.905092 0.701372 O\n0.593801 0.693234 0.925974 O\n0.798497 0.920775 0.188114 O\n0.302523 0.480118 0.179798 O\n0.487953 0.556942 0.799755 O\n0.209369 0.932599 0.174493 O\n0.692811 0.676754 0.428253 O\n0.700430 0.839296 0.047866 O\n",
"nsites": 112,
"nelements": 2,
"elements": [
"Pr",
"O"
],
"chemical_system": "O-Pr",
"density": 6.069278837727018,
"density_atomic": 0.060304173349513934,
"volume": 1857.2512278854203,
"volume_molar": 9.986275286615033,
"formula_full": "Pr40 O72",
"formula_reduced": "Pr5O9",
"formula_anonymous": "A5B9",
"energy": -912.55192554,
"energy_per_atom": -8.147785049464286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -863.08792554,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4105405,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.890000Z",
"spacegroup": 14
},
{
"id": "mp-922",
"created_at": "2022-09-04T14:41:54.008098Z",
"structure_string": "Co1 Pt3\n1.0\n3.889771 0.000000 0.000000\n0.000000 3.889771 0.000000\n0.000000 0.000000 3.889771\nCo Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Co",
"Pt"
],
"chemical_system": "Co-Pt",
"density": 18.17555723185693,
"density_atomic": 0.06796540183107062,
"volume": 58.853473859274466,
"volume_molar": 8.860597594888283,
"formula_full": "Co1 Pt3",
"formula_reduced": "CoPt3",
"formula_anonymous": "AB3",
"energy": -25.53692238,
"energy_per_atom": -6.384230595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.53692238,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8069703,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.587000Z",
"spacegroup": 221
},
{
"id": "mp-867049",
"created_at": "2022-09-04T14:41:53.847395Z",
"structure_string": "Ti26 Si62 Ni80\n1.0\n8.591533 -14.880972 0.000000\n8.591533 14.880972 0.000000\n0.000000 0.000000 7.881083\nTi Si Ni\n26 62 80\ndirect\n0.000000 0.000000 0.328489 Ti\n0.000000 0.000000 0.671511 Ti\n0.270163 0.000000 0.305472 Ti\n0.729837 0.000000 0.305472 Ti\n0.000000 0.270163 0.305472 Ti\n0.729837 0.729837 0.305472 Ti\n0.270163 0.270163 0.305472 Ti\n0.000000 0.729837 0.305472 Ti\n0.270163 0.000000 0.694528 Ti\n0.729837 0.729837 0.694528 Ti\n0.000000 0.270163 0.694528 Ti\n0.000000 0.729837 0.694528 Ti\n0.270163 0.270163 0.694528 Ti\n0.729837 0.000000 0.694528 Ti\n0.576884 0.153769 0.500000 Ti\n0.423116 0.846231 0.500000 Ti\n0.846231 0.423116 0.500000 Ti\n0.576884 0.423116 0.500000 Ti\n0.423116 0.576884 0.500000 Ti\n0.153769 0.576884 0.500000 Ti\n0.243787 0.487574 0.000000 Ti\n0.756213 0.512426 0.000000 Ti\n0.512426 0.756213 0.000000 Ti\n0.243787 0.756213 0.000000 Ti\n0.756213 0.243787 0.000000 Ti\n0.487574 0.243787 0.000000 Ti\n0.605622 0.211243 0.182267 Si\n0.394378 0.788757 0.182267 Si\n0.788757 0.394378 0.182267 Si\n0.605622 0.394378 0.182267 Si\n0.394378 0.605622 0.182267 Si\n0.211243 0.605622 0.182267 Si\n0.394378 0.788757 0.817733 Si\n0.394378 0.605622 0.817733 Si\n0.211243 0.605622 0.817733 Si\n0.788757 0.394378 0.817733 Si\n0.605622 0.394378 0.817733 Si\n0.605622 0.211243 0.817733 Si\n0.177842 0.355683 0.234374 Si\n0.822158 0.644317 0.234374 Si\n0.644317 0.822158 0.234374 Si\n0.177842 0.822158 0.234374 Si\n0.822158 0.177842 0.234374 Si\n0.355683 0.177842 0.234374 Si\n0.822158 0.644317 0.765626 Si\n0.822158 0.177842 0.765626 Si\n0.355683 0.177842 0.765626 Si\n0.644317 0.822158 0.765626 Si\n0.177842 0.822158 0.765626 Si\n0.177842 0.355683 0.765626 Si\n0.127999 0.412165 0.500000 Si\n0.872001 0.587835 0.500000 Si\n0.587835 0.715834 0.500000 Si\n0.284166 0.872001 0.500000 Si\n0.715834 0.127999 0.500000 Si\n0.412165 0.284166 0.500000 Si\n0.715834 0.587835 0.500000 Si\n0.872001 0.284166 0.500000 Si\n0.412165 0.127999 0.500000 Si\n0.587835 0.872001 0.500000 Si\n0.127999 0.715834 0.500000 Si\n0.284166 0.412165 0.500000 Si\n0.500000 0.000000 0.260315 Si\n0.000000 0.500000 0.260315 Si\n0.500000 0.500000 0.260315 Si\n0.500000 0.000000 0.739685 Si\n0.500000 0.500000 0.739685 Si\n0.000000 0.500000 0.739685 Si\n0.385672 0.000000 0.000000 Si\n0.614328 0.000000 0.000000 Si\n0.000000 0.385672 0.000000 Si\n0.614328 0.614328 0.000000 Si\n0.385672 0.385672 0.000000 Si\n0.000000 0.614328 0.000000 Si\n0.160026 0.000000 0.000000 Si\n0.839974 0.000000 0.000000 Si\n0.000000 0.160026 0.000000 Si\n0.839974 0.839974 0.000000 Si\n0.160026 0.160026 0.000000 Si\n0.000000 0.839974 0.000000 Si\n0.144625 0.000000 0.500000 Si\n0.855375 0.000000 0.500000 Si\n0.000000 0.144625 0.500000 Si\n0.855375 0.855375 0.500000 Si\n0.144625 0.144625 0.500000 Si\n0.000000 0.855375 0.500000 Si\n0.333333 0.666667 0.500000 Si\n0.666667 0.333333 0.500000 Si\n0.333333 0.666667 0.000000 Ni\n0.666667 0.333333 0.000000 Ni\n0.084585 0.318794 0.000000 Ni\n0.915415 0.681206 0.000000 Ni\n0.681206 0.765792 0.000000 Ni\n0.234208 0.915415 0.000000 Ni\n0.765792 0.084585 0.000000 Ni\n0.318794 0.234208 0.000000 Ni\n0.765792 0.681206 0.000000 Ni\n0.915415 0.234208 0.000000 Ni\n0.318794 0.084585 0.000000 Ni\n0.681206 0.915415 0.000000 Ni\n0.084585 0.765792 0.000000 Ni\n0.234208 0.318794 0.000000 Ni\n0.089307 0.178614 0.238685 Ni\n0.910693 0.821386 0.238685 Ni\n0.821386 0.910693 0.238685 Ni\n0.089307 0.910693 0.238685 Ni\n0.910693 0.089307 0.238685 Ni\n0.178614 0.089307 0.238685 Ni\n0.910693 0.821386 0.761315 Ni\n0.910693 0.089307 0.761315 Ni\n0.178614 0.089307 0.761315 Ni\n0.821386 0.910693 0.761315 Ni\n0.089307 0.910693 0.761315 Ni\n0.089307 0.178614 0.761315 Ni\n0.105449 0.446644 0.224423 Ni\n0.894551 0.553356 0.224423 Ni\n0.553356 0.658805 0.224423 Ni\n0.341195 0.894551 0.224423 Ni\n0.658805 0.105449 0.224423 Ni\n0.446644 0.341195 0.224423 Ni\n0.658805 0.553356 0.775577 Ni\n0.894551 0.341195 0.775577 Ni\n0.446644 0.105449 0.775577 Ni\n0.553356 0.894551 0.775577 Ni\n0.105449 0.658805 0.775577 Ni\n0.341195 0.446644 0.775577 Ni\n0.894551 0.553356 0.775577 Ni\n0.105449 0.446644 0.775577 Ni\n0.446644 0.341195 0.775577 Ni\n0.658805 0.105449 0.775577 Ni\n0.341195 0.894551 0.775577 Ni\n0.553356 0.658805 0.775577 Ni\n0.341195 0.446644 0.224423 Ni\n0.105449 0.658805 0.224423 Ni\n0.553356 0.894551 0.224423 Ni\n0.446644 0.105449 0.224423 Ni\n0.894551 0.341195 0.224423 Ni\n0.658805 0.553356 0.224423 Ni\n0.543393 0.086786 0.000000 Ni\n0.456607 0.913214 0.000000 Ni\n0.913214 0.456607 0.000000 Ni\n0.543393 0.456607 0.000000 Ni\n0.456607 0.543393 0.000000 Ni\n0.086786 0.543393 0.000000 Ni\n0.419406 0.000000 0.500000 Ni\n0.580594 0.000000 0.500000 Ni\n0.000000 0.419406 0.500000 Ni\n0.580594 0.580594 0.500000 Ni\n0.419406 0.419406 0.500000 Ni\n0.000000 0.580594 0.500000 Ni\n0.262298 0.524596 0.344789 Ni\n0.737702 0.475404 0.344789 Ni\n0.475404 0.737702 0.344789 Ni\n0.262298 0.737702 0.344789 Ni\n0.737702 0.262298 0.344789 Ni\n0.524596 0.262298 0.344789 Ni\n0.737702 0.475404 0.655211 Ni\n0.737702 0.262298 0.655211 Ni\n0.524596 0.262298 0.655211 Ni\n0.475404 0.737702 0.655211 Ni\n0.262298 0.737702 0.655211 Ni\n0.262298 0.524596 0.655211 Ni\n0.142293 0.284586 0.500000 Ni\n0.857707 0.715414 0.500000 Ni\n0.715414 0.857707 0.500000 Ni\n0.142293 0.857707 0.500000 Ni\n0.857707 0.142293 0.500000 Ni\n0.284586 0.142293 0.500000 Ni\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Ti",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-Ti",
"density": 6.3294622454457,
"density_atomic": 0.08336647195407487,
"volume": 2015.1986291629116,
"volume_molar": 7.223696312010771,
"formula_full": "Ti26 Si62 Ni80",
"formula_reduced": "Ti13Si31Ni40",
"formula_anonymous": "A13B31C40",
"energy": -1121.69496589,
"energy_per_atom": -6.676755749345238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1121.69496589,
"band_gap": 0.0512000000000014,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0614471,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.369000Z",
"spacegroup": 191
},
{
"id": "mp-3125",
"created_at": "2022-09-04T14:41:54.043363Z",
"structure_string": "K3 Zn2 F7\n1.0\n-2.071005 2.071005 10.732590\n2.071005 -2.071005 10.732590\n2.071005 2.071005 -10.732590\nK Zn F\n3 2 7\ndirect\n0.315297 0.315297 0.000000 K\n0.684703 0.684703 0.000000 K\n0.500000 0.500000 0.000000 K\n0.096808 0.096808 0.000000 Zn\n0.903192 0.903192 0.000000 Zn\n0.000000 0.000000 0.000000 F\n0.904684 0.404684 0.500000 F\n0.404684 0.904684 0.500000 F\n0.095316 0.595316 0.500000 F\n0.595316 0.095316 0.500000 F\n0.191938 0.191938 0.000000 F\n0.808062 0.808062 0.000000 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"K",
"Zn",
"F"
],
"chemical_system": "F-K-Zn",
"density": 3.436870622641879,
"density_atomic": 0.06517100539016862,
"volume": 184.13096327358886,
"volume_molar": 9.240521492566188,
"formula_full": "K3 Zn2 F7",
"formula_reduced": "K3Zn2F7",
"formula_anonymous": "A2B3C7",
"energy": -53.39195712,
"energy_per_atom": -4.44932976,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.15795711999999,
"band_gap": 4.0269,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013155,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.557000Z",
"spacegroup": 139
},
{
"id": "mp-1203991",
"created_at": "2022-09-04T14:41:53.948311Z",
"structure_string": "K2 Pd1 S8 O26\n1.0\n-7.585394 0.000000 0.000000\n2.755397 8.512106 0.000000\n-0.145895 -2.795925 -8.874352\nK Pd S O\n2 1 8 26\ndirect\n0.128598 0.266823 0.880077 K\n0.871402 0.733177 0.119923 K\n0.500000 0.500000 0.500000 Pd\n0.667049 0.359147 0.717315 S\n0.332951 0.640853 0.282685 S\n0.866847 0.188788 0.486607 S\n0.133153 0.811212 0.513393 S\n0.375036 0.153782 0.225789 S\n0.624964 0.846218 0.774211 S\n0.781366 0.235494 0.198684 S\n0.218634 0.764506 0.801316 S\n0.689217 0.186096 0.579166 O\n0.310783 0.813904 0.420834 O\n0.699899 0.482583 0.632218 O\n0.300101 0.517417 0.367782 O\n0.816673 0.405782 0.830759 O\n0.183327 0.594218 0.169241 O\n0.844095 0.302370 0.380999 O\n0.155905 0.697630 0.619001 O\n0.034059 0.286654 0.579627 O\n0.965941 0.713346 0.420373 O\n0.479149 0.294140 0.750575 O\n0.520851 0.705860 0.249425 O\n0.837375 0.023641 0.395026 O\n0.162625 0.976359 0.604974 O\n0.413435 0.250308 0.388587 O\n0.586565 0.749692 0.611413 O\n0.585892 0.102570 0.186426 O\n0.414108 0.897430 0.813574 O\n0.770221 0.380115 0.169669 O\n0.229779 0.619885 0.830331 O\n0.904655 0.149931 0.124576 O\n0.095345 0.850069 0.875424 O\n0.361216 0.241968 0.122452 O\n0.638784 0.758032 0.877548 O\n0.251649 0.990063 0.204027 O\n0.748351 0.009937 0.795973 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"K",
"Pd",
"S",
"O"
],
"chemical_system": "K-O-Pd-S",
"density": 2.4839303573335845,
"density_atomic": 0.06457284274187244,
"volume": 572.9963004402042,
"volume_molar": 9.326119935703135,
"formula_full": "K2 Pd1 S8 O26",
"formula_reduced": "K2Pd(S4O13)2",
"formula_anonymous": "AB2C8D26",
"energy": -233.2114647,
"energy_per_atom": -6.303012559459459,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.3494647,
"band_gap": 4.5944,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0038808,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.176000Z",
"spacegroup": 2
},
{
"id": "mp-1194395",
"created_at": "2022-09-04T14:41:54.219774Z",
"structure_string": "V6 As4 O18\n1.0\n9.072190 0.000000 0.000000\n0.000000 9.072190 0.000000\n0.000000 0.000000 4.785355\nV As O\n6 4 18\ndirect\n0.883242 0.616758 0.355072 V\n0.116758 0.383242 0.355072 V\n0.383242 0.883242 0.355072 V\n0.616758 0.116758 0.355072 V\n0.500000 0.500000 0.429977 V\n0.000000 0.000000 0.429977 V\n0.700039 0.799961 0.708709 As\n0.299961 0.200039 0.708709 As\n0.200039 0.700039 0.708709 As\n0.799961 0.299961 0.708709 As\n0.682117 0.620241 0.529637 O\n0.317883 0.379759 0.529637 O\n0.182117 0.879759 0.529637 O\n0.817883 0.120241 0.529637 O\n0.379759 0.682117 0.529637 O\n0.620241 0.317883 0.529637 O\n0.120241 0.182117 0.529637 O\n0.879759 0.817883 0.529637 O\n0.596896 0.903104 0.440893 O\n0.403104 0.096896 0.440893 O\n0.096896 0.596896 0.440893 O\n0.903104 0.403104 0.440893 O\n0.500000 0.500000 0.090017 O\n0.000000 0.000000 0.090017 O\n0.870810 0.629190 0.012059 O\n0.129190 0.370810 0.012059 O\n0.370810 0.870810 0.012059 O\n0.629190 0.129190 0.012059 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"V",
"As",
"O"
],
"chemical_system": "As-O-V",
"density": 3.7663437536262556,
"density_atomic": 0.07109181397178857,
"volume": 393.8568793744842,
"volume_molar": 8.470934167455303,
"formula_full": "V6 As4 O18",
"formula_reduced": "V3As2O9",
"formula_anonymous": "A2B3C9",
"energy": -222.3167745,
"energy_per_atom": -7.939884803571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.7507745,
"band_gap": 2.6361000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0017577,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.732000Z",
"spacegroup": 100
}
]
}