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_gap_direct&page=99",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=97",
"results": [
{
"id": "mp-26575",
"created_at": "2022-09-04T14:40:05.183666Z",
"structure_string": "Li3 Fe1 P2 O8\n1.0\n2.728193 4.113537 0.000000\n-2.728193 4.113537 0.000000\n0.000000 0.055551 6.273219\nLi Fe P O\n3 1 2 8\ndirect\n0.173531 0.173531 0.271397 Li\n0.826469 0.826469 0.728603 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Fe\n0.849940 0.849940 0.237845 P\n0.150060 0.150060 0.762155 P\n0.258558 0.258558 0.964663 O\n0.253972 0.253972 0.561813 O\n0.746028 0.746028 0.438187 O\n0.741442 0.741442 0.035337 O\n0.803818 0.262703 0.768889 O\n0.262703 0.803818 0.768889 O\n0.196182 0.737297 0.231111 O\n0.737297 0.196182 0.231111 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.1442405810511476,
"density_atomic": 0.09942992059281476,
"volume": 140.8026871240577,
"volume_molar": 6.056668580337965,
"formula_full": "Li3 Fe1 P2 O8",
"formula_reduced": "Li3Fe(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -100.26380758,
"energy_per_atom": -7.161700541428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.51180758,
"band_gap": 1.6401,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.9992254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.816000Z",
"spacegroup": 12
},
{
"id": "mp-774805",
"created_at": "2022-09-04T14:40:05.220362Z",
"structure_string": "Na6 Mn7 O10\n1.0\n1.762610 11.200235 0.000000\n-1.762610 11.200235 0.000000\n0.000000 2.649538 8.293109\nNa Mn O\n6 7 10\ndirect\n0.000463 0.000463 0.174354 Na\n0.874674 0.874674 0.741839 Na\n0.283544 0.283544 0.650658 Na\n0.706807 0.706807 0.400307 Na\n0.108075 0.108075 0.261119 Na\n0.008909 0.008909 0.824764 Na\n0.397597 0.397597 0.962524 Mn\n0.436096 0.436096 0.474079 Mn\n0.844746 0.844746 0.281298 Mn\n0.250818 0.250818 0.085386 Mn\n0.150373 0.150373 0.700407 Mn\n0.551530 0.551530 0.536615 Mn\n0.643083 0.643083 0.968413 Mn\n0.462570 0.462570 0.707102 O\n0.884740 0.884740 0.470281 O\n0.918953 0.918953 0.059773 O\n0.321267 0.321267 0.879418 O\n0.289716 0.289716 0.287455 O\n0.699777 0.699777 0.703453 O\n0.690201 0.690201 0.138880 O\n0.094985 0.094985 0.947615 O\n0.103018 0.103018 0.535709 O\n0.526837 0.526837 0.325582 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 3.4611493430098035,
"density_atomic": 0.0702420377410285,
"volume": 327.4392477734976,
"volume_molar": 8.573414088871823,
"formula_full": "Na6 Mn7 O10",
"formula_reduced": "Na6Mn7O10",
"formula_anonymous": "A6B7C10",
"energy": -161.54897624999998,
"energy_per_atom": -7.023868532608695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.00297625,
"band_gap": 0.1197000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 34.9994188,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.778000Z",
"spacegroup": 8
},
{
"id": "mp-1212183",
"created_at": "2022-09-04T14:40:06.210938Z",
"structure_string": "Li7 Al6\n1.0\n-6.634359 -11.491048 0.000000\n-7.718719 12.117103 0.000000\n0.000000 0.000000 -43.297062\nLi Al\n7 6\ndirect\n-0.000000 -0.000000 0.598455 Li\n-0.000000 -0.000000 0.401545 Li\n0.613898 0.611821 0.000000 Li\n0.386102 0.388179 -0.000000 Li\n0.002078 0.388179 0.000000 Li\n0.997922 0.611821 -0.000000 Li\n-0.000000 -0.000000 -0.000000 Li\n-0.000000 -0.000000 0.803650 Al\n-0.000000 -0.000000 0.196350 Al\n0.804103 0.795587 0.000000 Al\n0.195897 0.204413 0.000000 Al\n0.008516 0.204413 -0.000000 Al\n0.991484 0.795587 -0.000000 Al\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Li",
"Al"
],
"chemical_system": "Al-Li",
"density": 0.04774057734020273,
"density_atomic": 0.0017757378921422955,
"volume": 7320.90026209694,
"volume_molar": 339.1345528328359,
"formula_full": "Li7 Al6",
"formula_reduced": "Li7Al6",
"formula_anonymous": "A6B7",
"energy": -14.98343087,
"energy_per_atom": -1.1525716053846153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.98343087,
"band_gap": 0.0739999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.9999897,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.531000Z",
"spacegroup": 65
},
{
"id": "mp-6672",
"created_at": "2022-09-04T14:40:06.066130Z",
"structure_string": "Ca12 Fe8 Si12 O48\n1.0\n-6.096541 6.096541 6.096541\n6.096541 -6.096541 6.096541\n6.096541 6.096541 -6.096541\nCa Fe Si O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.125000 0.375000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.250000 0.875000 0.625000 Ca\n0.125000 0.250000 0.375000 Ca\n0.625000 0.250000 0.875000 Ca\n0.750000 0.625000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.375000 0.750000 0.125000 Ca\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.587822 0.892821 0.383447 O\n0.383447 0.587822 0.892821 O\n0.295625 0.304999 0.912178 O\n0.490626 0.607179 0.195001 O\n0.304999 0.892821 0.009374 O\n0.116553 0.009374 0.204375 O\n0.383447 0.295625 0.490626 O\n0.892821 0.383447 0.587822 O\n0.195001 0.204375 0.587822 O\n0.490626 0.383447 0.295625 O\n0.892821 0.009374 0.304999 O\n0.607179 0.912178 0.116553 O\n0.912178 0.116553 0.607179 O\n0.295625 0.490626 0.383447 O\n0.587822 0.195001 0.204375 O\n0.204375 0.587822 0.195001 O\n0.009374 0.304999 0.892821 O\n0.912178 0.295625 0.304999 O\n0.009374 0.204375 0.116553 O\n0.804999 0.795625 0.412178 O\n0.195001 0.490626 0.607179 O\n0.607179 0.195001 0.490626 O\n0.204375 0.116553 0.009374 O\n0.116553 0.607179 0.912178 O\n0.412178 0.107179 0.616553 O\n0.616553 0.412178 0.107179 O\n0.704375 0.695001 0.087822 O\n0.509374 0.392821 0.804999 O\n0.695001 0.107179 0.990626 O\n0.883447 0.990626 0.795625 O\n0.616553 0.704375 0.509374 O\n0.107179 0.616553 0.412178 O\n0.883447 0.392821 0.087822 O\n0.795625 0.883447 0.990626 O\n0.392821 0.804999 0.509374 O\n0.695001 0.087822 0.704375 O\n0.804999 0.509374 0.392821 O\n0.990626 0.795625 0.883447 O\n0.087822 0.704375 0.695001 O\n0.990626 0.695001 0.107179 O\n0.795625 0.412178 0.804999 O\n0.412178 0.804999 0.795625 O\n0.704375 0.509374 0.616553 O\n0.087822 0.883447 0.392821 O\n0.392821 0.087822 0.883447 O\n0.107179 0.990626 0.695001 O\n0.509374 0.616553 0.704375 O\n0.304999 0.912178 0.295625 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-O-Si",
"density": 3.7240066167753194,
"density_atomic": 0.08826316551909544,
"volume": 906.3803629691059,
"volume_molar": 6.82293765987481,
"formula_full": "Ca12 Fe8 Si12 O48",
"formula_reduced": "Ca3Fe2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -635.67937371,
"energy_per_atom": -7.945992171375001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -584.65537371,
"band_gap": 2.3833,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 39.998814,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.547000Z",
"spacegroup": 230
},
{
"id": "mp-1097271",
"created_at": "2022-09-04T14:40:06.088449Z",
"structure_string": "Li1 Y2 Ag1\n1.0\n-6.123758 6.134935 8.684483\n6.123758 -6.134935 8.684483\n6.123758 6.134935 -8.684483\nLi Y Ag\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.274459 0.274459 Y\n0.000000 0.725541 0.725541 Y\n0.000000 0.500000 0.500000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Y",
"Ag"
],
"chemical_system": "Ag-Li-Y",
"density": 0.3723252527144252,
"density_atomic": 0.0030649828240206975,
"volume": 1305.064409709393,
"volume_molar": 196.4820394034069,
"formula_full": "Li1 Y2 Ag1",
"formula_reduced": "LiY2Ag",
"formula_anonymous": "ABC2",
"energy": -9.0780384,
"energy_per_atom": -2.2695096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.0780384,
"band_gap": 0.2633000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9988255,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.693000Z",
"spacegroup": 71
},
{
"id": "mp-1233667",
"created_at": "2022-09-04T14:40:06.102890Z",
"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.818150 -0.021284 -0.015654\n4.394910 -7.562859 0.009137\n4.396070 -2.523900 -7.127462\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.871633 0.375448 0.377205 Mg\n0.032717 0.655168 0.654841 Ti\n0.431439 0.857187 0.856643 Ti\n0.261583 0.246780 0.245128 Ti\n0.993923 0.003679 0.002846 Fe\n0.473813 0.507957 0.507302 Fe\n0.605853 0.130631 0.131707 Co\n0.233774 0.255847 0.557994 P\n0.234398 0.951443 0.256454 P\n0.233805 0.559581 0.950464 P\n0.733903 0.463173 0.050074 P\n0.732884 0.049683 0.753174 P\n0.734930 0.752616 0.463492 P\n0.075833 0.130028 0.306671 O\n0.075567 0.489322 0.127325 O\n0.076012 0.306056 0.489168 O\n0.221763 0.093382 0.745310 O\n0.407384 0.202566 0.386538 O\n0.240512 0.419455 0.573703 O\n0.222658 0.940933 0.092759 O\n0.241470 0.764037 0.418822 O\n0.560178 0.608900 0.990948 O\n0.245190 0.574272 0.762057 O\n0.784978 0.266689 0.048614 O\n0.559655 0.990195 0.839085 O\n0.407290 0.000824 0.203256 O\n0.217676 0.747936 0.940292 O\n0.690348 0.457417 0.247751 O\n0.407351 0.390339 0.001218 O\n0.692649 0.245435 0.603773 O\n0.780025 0.046831 0.901818 O\n0.695480 0.602832 0.458548 O\n0.559833 0.839713 0.611064 O\n0.782751 0.901102 0.269133 O\n0.905122 0.663075 0.529360 O\n0.904905 0.528326 0.904601 O\n0.905084 0.902573 0.662289 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Ti",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mg-O-P-Ti",
"density": 3.1786965853778284,
"density_atomic": 0.0779731284165828,
"volume": 474.5224508925961,
"volume_molar": 7.723354035284869,
"formula_full": "Mg1 Ti3 Fe2 Co1 P6 O24",
"formula_reduced": "MgTi3Fe2Co(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -300.26473410999995,
"energy_per_atom": -8.115263084054053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.62673411,
"band_gap": 0.2722999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.424000Z",
"spacegroup": 146
},
{
"id": "mp-1175507",
"created_at": "2022-09-04T14:40:06.407533Z",
"structure_string": "Li9 Co7 O16\n1.0\n5.796535 0.000000 0.000000\n-2.859134 5.138035 0.000000\n-0.195797 -1.673670 9.564336\nLi Co O\n9 7 16\ndirect\n0.500000 0.500000 0.000000 Li\n0.376398 0.751928 0.249026 Li\n0.248938 0.999692 0.499735 Li\n0.123349 0.246118 0.750663 Li\n0.000000 0.500000 0.000000 Li\n0.876651 0.753882 0.249337 Li\n0.751062 0.000308 0.500265 Li\n0.623602 0.248072 0.750974 Li\n0.000000 0.000000 0.000000 Li\n0.631764 0.757062 0.756885 Co\n0.500000 0.000000 0.000000 Co\n0.368236 0.242938 0.243115 Co\n0.752980 0.505483 0.499946 Co\n0.124084 0.757012 0.755927 Co\n0.875916 0.242988 0.244073 Co\n0.247020 0.494517 0.500054 Co\n0.813905 0.631153 0.860682 O\n0.679910 0.897892 0.120011 O\n0.571720 0.143639 0.365795 O\n0.437431 0.391472 0.620567 O\n0.325460 0.653168 0.882753 O\n0.221587 0.898767 0.117675 O\n0.067984 0.133338 0.371328 O\n0.936668 0.390205 0.620337 O\n0.186095 0.368847 0.139318 O\n0.063332 0.609795 0.379663 O\n0.932016 0.866662 0.628672 O\n0.778413 0.101233 0.882325 O\n0.674540 0.346832 0.117247 O\n0.562569 0.608528 0.379433 O\n0.428280 0.856361 0.634205 O\n0.320090 0.102108 0.879989 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.261291427141366,
"density_atomic": 0.11233876180258141,
"volume": 284.8527034349481,
"volume_molar": 5.360697112349354,
"formula_full": "Li9 Co7 O16",
"formula_reduced": "Li9Co7O16",
"formula_anonymous": "A7B9C16",
"energy": -200.32990881,
"energy_per_atom": -6.2603096503125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.87190881,
"band_gap": 0.0922999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.400000Z",
"spacegroup": 2
},
{
"id": "mp-1032771",
"created_at": "2022-09-04T14:40:06.417020Z",
"structure_string": "Y1 Mg6 Cu1 O8\n1.0\n9.070317 0.000000 0.000000\n0.000000 4.377934 0.000000\n0.000000 0.000000 4.377934\nY Mg Cu O\n1 6 1 8\ndirect\n0.000000 0.000000 -0.000000 Y\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.274175 0.000000 0.500000 Mg\n0.725825 -0.000000 0.500000 Mg\n0.274175 0.500000 -0.000000 Mg\n0.725825 0.500000 0.000000 Mg\n0.500000 0.000000 -0.000000 Cu\n0.244782 0.000000 -0.000000 O\n0.755218 -0.000000 0.000000 O\n0.250824 0.500000 0.500000 O\n0.749176 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-O-Y",
"density": 4.071741172327646,
"density_atomic": 0.09203628855559848,
"volume": 173.84447212182522,
"volume_molar": 6.543224259159546,
"formula_full": "Y1 Mg6 Cu1 O8",
"formula_reduced": "YMg6CuO8",
"formula_anonymous": "ABC6D8",
"energy": -104.06195312,
"energy_per_atom": -6.50387207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.56595312,
"band_gap": 3.2338,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.1095029,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.016000Z",
"spacegroup": 123
},
{
"id": "mp-23968",
"created_at": "2022-09-04T14:39:32.901181Z",
"structure_string": "Ni4 H8 Se4 O20\n1.0\n3.803307 4.897653 -3.190617\n-6.438249 4.999668 0.000000\n0.041318 0.053207 7.642797\nNi H Se O\n4 8 4 20\ndirect\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.332199 0.695951 0.201597 H\n0.832199 0.195951 0.201597 H\n0.667801 0.195951 0.298403 H\n0.167801 0.695951 0.298403 H\n0.667801 0.304049 0.798403 H\n0.167801 0.804049 0.798403 H\n0.332199 0.804049 0.701597 H\n0.832199 0.304049 0.701597 H\n0.750000 0.834116 0.750000 Se\n0.250000 0.334116 0.750000 Se\n0.250000 0.165884 0.250000 Se\n0.750000 0.665884 0.250000 Se\n0.250000 0.877185 0.750000 O\n0.750000 0.377185 0.750000 O\n0.750000 0.122815 0.250000 O\n0.250000 0.622815 0.250000 O\n0.760203 0.949295 0.574707 O\n0.260203 0.449295 0.574707 O\n0.739797 0.949295 0.925293 O\n0.239797 0.449295 0.925293 O\n0.239797 0.050705 0.425293 O\n0.739797 0.550705 0.425293 O\n0.260203 0.050705 0.074707 O\n0.760203 0.550705 0.074707 O\n0.472760 0.216466 0.847603 O\n0.972760 0.716466 0.847603 O\n0.527240 0.716466 0.652397 O\n0.027240 0.216466 0.652397 O\n0.527240 0.783534 0.152397 O\n0.027240 0.283534 0.152397 O\n0.472760 0.283534 0.347603 O\n0.972760 0.783534 0.347603 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ni",
"H",
"Se",
"O"
],
"chemical_system": "H-Ni-O-Se",
"density": 3.759712107568337,
"density_atomic": 0.0927650979613689,
"volume": 388.0769900657232,
"volume_molar": 6.491817388591408,
"formula_full": "Ni4 H8 Se4 O20",
"formula_reduced": "NiH2SeO5",
"formula_anonymous": "ABC2D5",
"energy": -208.31550914,
"energy_per_atom": -5.786541920555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.41150914,
"band_gap": 2.6943,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.185000Z",
"spacegroup": 15
},
{
"id": "mp-1185632",
"created_at": "2022-09-04T14:39:38.047169Z",
"structure_string": "Mg149 Se1\n1.0\n13.778398 -7.954998 0.000000\n-0.000029 15.909947 -0.000000\n0.000000 -0.000000 15.585241\nMg Se\n149 1\ndirect\n0.800609 0.001639 0.000000 Mg\n0.201030 0.001640 -0.000000 Mg\n0.201030 0.199391 -0.000000 Mg\n0.998359 0.199391 0.000000 Mg\n0.800135 0.199864 -0.000000 Mg\n0.399729 0.199865 0.000000 Mg\n0.600289 0.200578 0.000000 Mg\n0.199283 0.398566 0.000000 Mg\n0.799422 0.399712 0.000000 Mg\n0.600290 0.399711 -0.000000 Mg\n0.400339 0.400661 0.000000 Mg\n0.000323 0.400661 0.000000 Mg\n0.599339 0.599661 -0.000000 Mg\n0.000323 0.599662 0.000000 Mg\n0.399709 0.600290 0.000000 Mg\n0.200581 0.600291 -0.000000 Mg\n0.800135 0.600271 -0.000000 Mg\n0.800609 0.798969 -0.000000 Mg\n0.998360 0.798970 0.000000 Mg\n0.399709 0.799419 -0.000000 Mg\n0.199283 0.800718 0.000000 Mg\n0.601434 0.800717 -0.000000 Mg\n0.400339 0.999677 -0.000000 Mg\n0.599339 0.999677 0.000000 Mg\n0.066181 0.332322 0.165961 Mg\n0.266142 0.332323 0.165961 Mg\n0.667677 0.733858 0.165961 Mg\n0.066181 0.733858 0.165961 Mg\n0.667677 0.933819 0.165961 Mg\n0.266143 0.933819 0.165961 Mg\n0.266436 0.532874 0.166109 Mg\n0.266436 0.733563 0.166109 Mg\n0.467126 0.733564 0.166109 Mg\n0.666667 0.333333 0.166129 Mg\n0.666842 0.133434 0.166168 Mg\n0.466593 0.133434 0.166168 Mg\n0.866565 0.333158 0.166168 Mg\n0.466593 0.333159 0.166168 Mg\n0.866566 0.533407 0.166168 Mg\n0.666842 0.533407 0.166168 Mg\n0.466554 0.533446 0.166330 Mg\n0.066892 0.533446 0.166330 Mg\n0.466554 0.933108 0.166330 Mg\n0.066128 0.132256 0.166780 Mg\n0.867744 0.933872 0.166780 Mg\n0.066128 0.933872 0.166780 Mg\n0.266781 0.133391 0.167167 Mg\n0.866609 0.133391 0.167167 Mg\n0.866609 0.733219 0.167167 Mg\n-0.000000 0.000000 0.331610 Mg\n0.199839 0.399680 0.332498 Mg\n0.600320 0.800160 0.332498 Mg\n0.199840 0.800159 0.332498 Mg\n0.399773 0.199887 0.332838 Mg\n0.800114 0.199887 0.332838 Mg\n0.800114 0.600227 0.332838 Mg\n0.600178 0.200357 0.332837 Mg\n0.600178 0.399821 0.332837 Mg\n0.799642 0.399821 0.332837 Mg\n0.200300 0.600149 0.332831 Mg\n0.399850 0.600150 0.332831 Mg\n0.399850 0.799700 0.332831 Mg\n0.399898 0.999892 0.333163 Mg\n0.599993 0.999892 0.333163 Mg\n0.399898 0.400007 0.333163 Mg\n0.000109 0.400008 0.333163 Mg\n0.599993 0.600102 0.333163 Mg\n0.000109 0.600101 0.333163 Mg\n0.199830 0.999899 0.333791 Mg\n0.800069 0.999899 0.333791 Mg\n0.199830 0.199931 0.333791 Mg\n0.000101 0.199931 0.333791 Mg\n0.000101 0.800170 0.333791 Mg\n0.800069 0.800170 0.333791 Mg\n0.066431 0.132862 0.500000 Mg\n0.866634 0.133365 0.500000 Mg\n0.266730 0.133366 0.500000 Mg\n0.666554 0.133173 0.500000 Mg\n0.466619 0.133173 0.500000 Mg\n0.266436 0.333239 0.500000 Mg\n0.066802 0.333239 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.866827 0.333446 0.500000 Mg\n0.466619 0.333446 0.500000 Mg\n0.866827 0.533381 0.500000 Mg\n0.666554 0.533381 0.500000 Mg\n0.266524 0.533048 0.500000 Mg\n0.066714 0.533357 0.500000 Mg\n0.466643 0.533357 0.500000 Mg\n0.866634 0.733270 0.500000 Mg\n0.466952 0.733476 0.500000 Mg\n0.266524 0.733476 0.500000 Mg\n0.066802 0.733562 0.500000 Mg\n0.666760 0.733563 0.500000 Mg\n0.466643 0.933286 0.500000 Mg\n0.266436 0.933197 0.500000 Mg\n0.666760 0.933198 0.500000 Mg\n0.066431 0.933569 0.500000 Mg\n0.867138 0.933569 0.500000 Mg\n0.199830 0.999899 0.666208 Mg\n0.800069 0.999899 0.666208 Mg\n0.199830 0.199931 0.666208 Mg\n0.000101 0.199931 0.666208 Mg\n0.000101 0.800170 0.666207 Mg\n0.800069 0.800170 0.666208 Mg\n0.399898 0.999892 0.666836 Mg\n0.599993 0.999892 0.666836 Mg\n0.399898 0.400007 0.666836 Mg\n0.000110 0.400008 0.666836 Mg\n0.599993 0.600102 0.666836 Mg\n0.000110 0.600102 0.666836 Mg\n0.200300 0.600150 0.667168 Mg\n0.399850 0.600151 0.667168 Mg\n0.399850 0.799699 0.667169 Mg\n0.600178 0.200357 0.667163 Mg\n0.600178 0.399821 0.667163 Mg\n0.799643 0.399821 0.667163 Mg\n0.399773 0.199887 0.667162 Mg\n0.800114 0.199887 0.667162 Mg\n0.800114 0.600227 0.667162 Mg\n0.199840 0.399680 0.667502 Mg\n0.600320 0.800159 0.667502 Mg\n0.199839 0.800159 0.667502 Mg\n0.000000 -0.000000 0.668389 Mg\n0.266781 0.133391 0.832833 Mg\n0.866609 0.133391 0.832833 Mg\n0.866609 0.733219 0.832833 Mg\n0.066128 0.132256 0.833220 Mg\n0.867744 0.933872 0.833220 Mg\n0.066128 0.933873 0.833220 Mg\n0.466554 0.533446 0.833669 Mg\n0.066891 0.533446 0.833669 Mg\n0.466554 0.933108 0.833669 Mg\n0.666842 0.133434 0.833832 Mg\n0.466593 0.133434 0.833832 Mg\n0.866566 0.333159 0.833832 Mg\n0.466593 0.333159 0.833832 Mg\n0.866566 0.533408 0.833832 Mg\n0.666841 0.533407 0.833832 Mg\n0.666667 0.333333 0.833872 Mg\n0.266437 0.532874 0.833892 Mg\n0.266436 0.733563 0.833891 Mg\n0.467126 0.733563 0.833891 Mg\n0.066181 0.332322 0.834039 Mg\n0.266142 0.332323 0.834039 Mg\n0.667677 0.733857 0.834039 Mg\n0.066181 0.733858 0.834039 Mg\n0.667677 0.933819 0.834039 Mg\n0.266142 0.933819 0.834039 Mg\n-0.000000 -0.000000 -0.000000 Se\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Se"
],
"chemical_system": "Mg-Se",
"density": 1.7985306066199487,
"density_atomic": 0.04390467183177172,
"volume": 3416.4929093366354,
"volume_molar": 13.716400803711425,
"formula_full": "Mg149 Se1",
"formula_reduced": "Mg149Se",
"formula_anonymous": "AB149",
"energy": -246.87569332,
"energy_per_atom": -1.6458379554666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.40369332,
"band_gap": 0.1716000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.801000Z",
"spacegroup": 187
},
{
"id": "mp-570258",
"created_at": "2022-09-04T14:40:07.145887Z",
"structure_string": "Ca6 Al4 N8\n1.0\n4.144752 5.315432 0.000000\n-4.144752 5.315432 0.000000\n0.000000 0.196689 5.533629\nCa Al N\n6 4 8\ndirect\n0.746410 0.021624 0.544782 Ca\n0.253590 0.978376 0.455218 Ca\n0.399337 0.600663 0.750000 Ca\n0.600663 0.399337 0.250000 Ca\n0.021624 0.746410 0.044782 Ca\n0.978376 0.253590 0.955218 Ca\n0.414500 0.176715 0.912198 Al\n0.585500 0.823285 0.087802 Al\n0.823285 0.585500 0.587802 Al\n0.176715 0.414500 0.412198 Al\n0.697377 0.058427 0.020788 N\n0.263689 0.411144 0.081796 N\n0.941573 0.302623 0.479212 N\n0.411144 0.263689 0.581796 N\n0.058427 0.697377 0.520788 N\n0.588856 0.736311 0.418204 N\n0.302623 0.941573 0.979212 N\n0.736311 0.588856 0.918204 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"Al",
"N"
],
"chemical_system": "Al-Ca-N",
"density": 3.135828522378325,
"density_atomic": 0.07382362289031945,
"volume": 243.8243924541985,
"volume_molar": 8.157471178225919,
"formula_full": "Ca6 Al4 N8",
"formula_reduced": "Ca3(AlN2)2",
"formula_anonymous": "A2B3C4",
"energy": -116.75440714,
"energy_per_atom": -6.4863559522222225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.86640714,
"band_gap": 2.5264,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.556000Z",
"spacegroup": 15
},
{
"id": "mp-782034",
"created_at": "2022-09-04T14:41:01.058669Z",
"structure_string": "Y4 Nb8 N4 O20\n1.0\n5.284011 0.000000 0.000000\n0.000000 5.963426 0.000000\n0.000000 0.080117 15.027531\nY Nb N O\n4 8 4 20\ndirect\n0.743786 0.548835 0.747059 Y\n0.244045 0.947754 0.751274 Y\n0.243786 0.451165 0.252941 Y\n0.744045 0.052246 0.248726 Y\n0.278492 0.417658 0.585223 Nb\n0.748808 0.071184 0.584055 Nb\n0.778492 0.582342 0.414777 Nb\n0.248808 0.928816 0.415945 Nb\n0.739308 0.573717 0.081995 Nb\n0.225088 0.942068 0.085742 Nb\n0.239308 0.426283 0.918005 Nb\n0.725088 0.057932 0.914258 Nb\n0.456781 0.164649 0.650615 N\n0.956781 0.835351 0.349385 N\n0.108075 0.140041 0.167509 N\n0.608075 0.859959 0.832491 N\n0.895952 0.864175 0.665658 O\n0.389887 0.636343 0.666798 O\n0.958101 0.339234 0.647822 O\n0.592263 0.383007 0.505710 O\n0.092436 0.124671 0.503773 O\n0.592436 0.875329 0.496227 O\n0.092263 0.616993 0.494290 O\n0.458101 0.660766 0.352178 O\n0.889887 0.363657 0.333202 O\n0.395952 0.135825 0.334342 O\n0.606740 0.375639 0.167564 O\n0.045957 0.660083 0.149065 O\n0.546954 0.838125 0.147063 O\n0.421661 0.608708 0.003534 O\n0.905665 0.874455 0.007146 O\n0.921661 0.391292 0.996466 O\n0.405665 0.125545 0.992854 O\n0.545957 0.339917 0.850935 O\n0.046954 0.161875 0.852937 O\n0.106740 0.624361 0.832436 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Y",
"Nb",
"N",
"O"
],
"chemical_system": "N-Nb-O-Y",
"density": 5.172033445984122,
"density_atomic": 0.07602480602303964,
"volume": 473.52965279635237,
"volume_molar": 7.921283953259892,
"formula_full": "Y4 Nb8 N4 O20",
"formula_reduced": "YNb2NO5",
"formula_anonymous": "ABC2D5",
"energy": -344.84595206,
"energy_per_atom": -9.579054223888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.66195206,
"band_gap": 2.3515,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.225000Z",
"spacegroup": 4
}
]
}