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=12111",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12109",
"results": [
{
"id": "mp-1174855",
"created_at": "2022-09-04T14:40:42.473162Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.909733 0.000000 0.000000\n-1.379987 7.634964 0.000000\n-1.325167 -0.749379 9.662605\nLi Mn Co O\n7 2 3 12\ndirect\n0.582175 0.415160 0.745705 Li\n0.739233 0.241074 0.245717 Li\n0.910773 0.072786 0.755856 Li\n0.089227 0.927214 0.244144 Li\n0.260767 0.758926 0.754283 Li\n0.417825 0.584840 0.254295 Li\n0.500000 0.000000 0.000000 Li\n0.831552 0.675968 0.995677 Mn\n0.168448 0.324032 0.004323 Mn\n0.000000 0.500000 0.500000 Co\n0.332667 0.166767 0.501792 Co\n0.667333 0.833233 0.498208 Co\n0.224606 0.546650 0.893421 O\n0.363863 0.377110 0.386626 O\n0.573835 0.228377 0.890565 O\n0.702462 0.041892 0.384392 O\n0.864670 0.855764 0.881963 O\n0.037519 0.710780 0.382516 O\n0.962481 0.289220 0.617484 O\n0.135330 0.144236 0.118037 O\n0.297538 0.958108 0.615608 O\n0.426165 0.771623 0.109435 O\n0.636137 0.622890 0.613374 O\n0.775394 0.453350 0.106579 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.078644339228732,
"density_atomic": 0.11180388177158684,
"volume": 214.66159868251742,
"volume_molar": 5.386343179303127,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.98121378,
"energy_per_atom": -6.582550574166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.48721378,
"band_gap": 1.0645000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0002845,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.524000Z",
"spacegroup": 2
},
{
"id": "mp-1201499",
"created_at": "2022-09-04T14:40:42.475050Z",
"structure_string": "Y6 Si24 Ru8\n1.0\n4.072081 -9.273458 0.000000\n4.072081 9.273458 0.000000\n0.000000 0.000000 8.145119\nY Si Ru\n6 24 8\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.003621 0.503621 0.250000 Y\n0.496379 0.996379 0.750000 Y\n0.996379 0.496379 0.750000 Y\n0.503621 0.003621 0.250000 Y\n0.295318 0.704682 0.000000 Si\n0.795318 0.204682 0.500000 Si\n0.704682 0.295318 0.000000 Si\n0.204682 0.795318 0.500000 Si\n0.833211 0.833211 0.333260 Si\n0.166789 0.166789 0.666740 Si\n0.666789 0.666789 0.833260 Si\n0.333211 0.333211 0.166740 Si\n0.623234 0.388957 0.228518 Si\n0.611043 0.376766 0.771482 Si\n0.111043 0.876766 0.728518 Si\n0.123234 0.888957 0.271482 Si\n0.376766 0.611043 0.771482 Si\n0.388957 0.623234 0.228518 Si\n0.888957 0.123234 0.271482 Si\n0.876766 0.111043 0.728518 Si\n0.846120 0.611901 0.007008 Si\n0.388099 0.153880 0.992992 Si\n0.888099 0.653880 0.507008 Si\n0.346120 0.111901 0.492992 Si\n0.153880 0.388099 0.992992 Si\n0.611901 0.846120 0.007008 Si\n0.111901 0.346120 0.492992 Si\n0.653880 0.888099 0.507008 Si\n0.169033 0.830967 0.000000 Ru\n0.669033 0.330967 0.500000 Ru\n0.830967 0.169033 0.000000 Ru\n0.330967 0.669033 0.500000 Ru\n0.627481 0.627481 0.127375 Ru\n0.372519 0.372519 0.872625 Ru\n0.872519 0.872519 0.627375 Ru\n0.127481 0.127481 0.372625 Ru\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Y",
"Si",
"Ru"
],
"chemical_system": "Ru-Si-Y",
"density": 5.4420712646803855,
"density_atomic": 0.061772908447472304,
"volume": 615.1564003549023,
"volume_molar": 9.748837979874041,
"formula_full": "Y6 Si24 Ru8",
"formula_reduced": "Y3(Si3Ru)4",
"formula_anonymous": "A3B4C12",
"energy": -266.00511791,
"energy_per_atom": -7.0001346818421055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.70911791,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.91e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.240000Z",
"spacegroup": 64
},
{
"id": "mp-1198724",
"created_at": "2022-09-04T14:40:42.475949Z",
"structure_string": "P42\n1.0\n7.857480 0.000000 0.000000\n-2.520449 11.882710 0.000000\n-3.753232 -3.721688 11.930256\nP\n42\ndirect\n0.275665 0.666404 0.848965 P\n0.724335 0.333596 0.151035 P\n0.032943 0.518703 0.728404 P\n0.967057 0.481297 0.271596 P\n0.023455 0.414041 0.847672 P\n0.976545 0.585959 0.152328 P\n0.779668 0.271809 0.725494 P\n0.220332 0.728191 0.274506 P\n0.739180 0.151702 0.826513 P\n0.260820 0.848298 0.173487 P\n0.483160 0.019708 0.702218 P\n0.516840 0.980292 0.297782 P\n0.513744 0.924086 0.828901 P\n0.486256 0.075914 0.171099 P\n0.276797 0.766685 0.727633 P\n0.723203 0.233315 0.272367 P\n0.448101 0.519634 0.668705 P\n0.551899 0.480366 0.331295 P\n0.148619 0.420528 0.607525 P\n0.851381 0.579472 0.392475 P\n0.193809 0.266959 0.666291 P\n0.806191 0.733041 0.333709 P\n0.892784 0.175608 0.600423 P\n0.107216 0.824392 0.399577 P\n0.889565 0.005952 0.636102 P\n0.110435 0.994048 0.363898 P\n0.585824 0.918929 0.572147 P\n0.414176 0.081071 0.427853 P\n0.667082 0.778237 0.640371 P\n0.332918 0.221763 0.359629 P\n0.385680 0.664562 0.603129 P\n0.614320 0.335438 0.396871 P\n0.524416 0.608575 0.849816 P\n0.475584 0.391425 0.150184 P\n0.235968 0.320337 0.847554 P\n0.764032 0.679663 0.152446 P\n0.944064 0.048820 0.820582 P\n0.055936 0.951180 0.179418 P\n0.770479 0.872510 0.823859 P\n0.229521 0.127490 0.176141 P\n0.515559 0.455159 0.919113 P\n0.484441 0.544841 0.080887 P\n",
"nsites": 42,
"nelements": 1,
"elements": [
"P"
],
"chemical_system": "P",
"density": 1.939294650444865,
"density_atomic": 0.03770515626784336,
"volume": 1113.9060053656235,
"volume_molar": 15.97166370885976,
"formula_full": "P42",
"formula_reduced": "P",
"formula_anonymous": "A",
"energy": -227.35870528,
"energy_per_atom": -5.413302506666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.35870528,
"band_gap": 1.9259,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002592,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.297000Z",
"spacegroup": 2
},
{
"id": "mp-1074588",
"created_at": "2022-09-04T14:40:42.477809Z",
"structure_string": "Mg16 Si12\n1.0\n6.448872 0.000000 0.000000\n-1.708914 6.888428 0.000000\n-0.449577 -0.603099 12.497797\nMg Si\n16 12\ndirect\n0.669350 0.902328 0.916642 Mg\n0.604928 0.390066 0.898631 Mg\n0.110911 0.845502 0.417102 Mg\n0.095946 0.562452 0.209534 Mg\n0.121172 0.893633 0.849062 Mg\n0.056269 0.314814 0.933912 Mg\n0.584901 0.869270 0.422103 Mg\n0.377610 0.285935 0.367507 Mg\n0.404901 0.851470 0.663632 Mg\n0.334019 0.275331 0.685171 Mg\n0.853993 0.872047 0.186877 Mg\n0.827792 0.226895 0.313439 Mg\n0.978599 0.509276 0.690208 Mg\n0.900632 0.907161 0.638342 Mg\n0.540136 0.480574 0.140832 Mg\n0.411165 0.956320 0.207365 Mg\n0.680281 0.200756 0.550300 Si\n0.273086 0.545133 0.519310 Si\n0.344096 0.112505 0.015856 Si\n0.902267 0.657915 0.011694 Si\n0.341462 0.602925 0.833610 Si\n0.716445 0.163879 0.748370 Si\n0.754774 0.583308 0.338869 Si\n0.157462 0.207519 0.166741 Si\n0.661889 0.555311 0.530699 Si\n0.042525 0.192965 0.500614 Si\n0.287860 0.708935 0.020515 Si\n0.746481 0.182615 0.087192 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.1711615386473966,
"density_atomic": 0.05043368305023449,
"volume": 555.1845176984316,
"volume_molar": 11.94071183340238,
"formula_full": "Mg16 Si12",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -87.76543208,
"energy_per_atom": -3.134479717142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.61743208,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036508,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.679000Z",
"spacegroup": 1
},
{
"id": "mp-1206140",
"created_at": "2022-09-04T14:40:42.479792Z",
"structure_string": "Sm2 Si3 Pt3\n1.0\n2.791017 0.000000 0.000000\n0.000000 2.791017 0.000000\n0.000000 0.000000 21.061205\nSm Si Pt\n2 3 3\ndirect\n0.500000 0.500000 0.754415 Sm\n0.500000 0.500000 0.245585 Sm\n0.500000 0.500000 0.388009 Si\n0.500000 0.500000 0.611991 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.112735 Pt\n0.500000 0.500000 0.887265 Pt\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sm",
"Si",
"Pt"
],
"chemical_system": "Pt-Si-Sm",
"density": 9.820078200309332,
"density_atomic": 0.04876203345245544,
"volume": 164.06206701367898,
"volume_molar": 12.350060761661599,
"formula_full": "Sm2 Si3 Pt3",
"formula_reduced": "Sm2(SiPt)3",
"formula_anonymous": "A2B3C3",
"energy": -40.47736205,
"energy_per_atom": -5.05967025625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.69036205,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001692,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.821000Z",
"spacegroup": 123
},
{
"id": "mp-1214109",
"created_at": "2022-09-04T14:40:42.490937Z",
"structure_string": "Ca4 Yb2 Ru2 O12\n1.0\n5.832376 0.000000 0.000000\n0.000000 5.546159 0.000000\n0.000000 5.538586 7.977990\nCa Yb Ru O\n4 2 2 12\ndirect\n0.439376 0.238340 0.744931 Ca\n0.560624 0.761660 0.255069 Ca\n0.939376 0.761660 0.755069 Ca\n0.060624 0.238340 0.244931 Ca\n0.000000 0.500000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.049823 0.340624 0.771611 O\n0.950177 0.659376 0.228389 O\n0.549823 0.659376 0.728389 O\n0.450177 0.340624 0.271611 O\n0.720902 0.897575 0.931597 O\n0.279098 0.102425 0.068403 O\n0.220902 0.102425 0.568403 O\n0.779098 0.897575 0.431597 O\n0.179575 0.766022 0.948038 O\n0.820425 0.233978 0.051962 O\n0.679575 0.233978 0.551962 O\n0.320425 0.766022 0.448038 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Yb",
"Ru",
"O"
],
"chemical_system": "Ca-O-Ru-Yb",
"density": 5.7944665115432095,
"density_atomic": 0.07749946025623808,
"volume": 258.0663134152623,
"volume_molar": 7.77055832400493,
"formula_full": "Ca4 Yb2 Ru2 O12",
"formula_reduced": "Ca2YbRuO6",
"formula_anonymous": "ABC2D6",
"energy": -142.42719655,
"energy_per_atom": -7.121359827499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.18319655,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0015217,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.413000Z",
"spacegroup": 14
},
{
"id": "mp-1072264",
"created_at": "2022-09-04T14:40:42.707098Z",
"structure_string": "Tb1 Cu4 Ag1\n1.0\n0.000000 3.575111 3.575111\n3.575111 0.000000 3.575111\n3.575111 3.575111 0.000000\nTb Cu Ag\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Tb\n0.623744 0.623744 0.128768 Cu\n0.623744 0.128768 0.623744 Cu\n0.128768 0.623744 0.623744 Cu\n0.623744 0.623744 0.623744 Cu\n0.250000 0.250000 0.250000 Ag\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tb",
"Cu",
"Ag"
],
"chemical_system": "Ag-Cu-Tb",
"density": 9.466065820096913,
"density_atomic": 0.0656527109451244,
"volume": 91.38998091053818,
"volume_molar": 9.172722151616233,
"formula_full": "Tb1 Cu4 Ag1",
"formula_reduced": "TbCu4Ag",
"formula_anonymous": "ABC4",
"energy": -25.2651328,
"energy_per_atom": -4.210855466666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.2651328,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021743,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.959000Z",
"spacegroup": 216
},
{
"id": "mp-1013709",
"created_at": "2022-09-04T14:40:42.707620Z",
"structure_string": "Ba3 As1 N1\n1.0\n6.186616 0.000000 0.000000\n0.000000 6.186616 0.000000\n0.000000 0.000000 6.186616\nBa As N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"As",
"N"
],
"chemical_system": "As-Ba-N",
"density": 3.5127618795476065,
"density_atomic": 0.02111594504465014,
"volume": 236.78788656758616,
"volume_molar": 28.519399663458344,
"formula_full": "Ba3 As1 N1",
"formula_reduced": "Ba3AsN",
"formula_anonymous": "ABC3",
"energy": -17.298994790000002,
"energy_per_atom": -3.4597989580000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.93799479,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011882,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.112000Z",
"spacegroup": 221
},
{
"id": "mp-1201264",
"created_at": "2022-09-04T14:40:42.517079Z",
"structure_string": "Pr6 Ge26 Ru8\n1.0\n9.162357 0.000000 0.000000\n0.000000 9.162357 0.000000\n0.000000 0.000000 9.162357\nPr Ge Ru\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Pr\n0.500000 0.250000 0.000000 Pr\n0.750000 0.000000 0.500000 Pr\n0.000000 0.500000 0.250000 Pr\n0.500000 0.750000 0.000000 Pr\n0.250000 0.000000 0.500000 Pr\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.796060 0.353499 0.500000 Ge\n0.646501 0.500000 0.796060 Ge\n0.500000 0.203940 0.646501 Ge\n0.203940 0.646501 0.500000 Ge\n0.353499 0.500000 0.203940 Ge\n0.500000 0.796060 0.353499 Ge\n0.796060 0.646501 0.500000 Ge\n0.646501 0.500000 0.203940 Ge\n0.203940 0.353499 0.500000 Ge\n0.353499 0.500000 0.796060 Ge\n0.500000 0.796060 0.646501 Ge\n0.500000 0.203940 0.353499 Ge\n0.296060 0.000000 0.853499 Ge\n0.146501 0.296060 0.000000 Ge\n0.000000 0.146501 0.703940 Ge\n0.703940 0.000000 0.146501 Ge\n0.853499 0.703940 0.000000 Ge\n0.000000 0.853499 0.296060 Ge\n0.296060 0.000000 0.146501 Ge\n0.146501 0.703940 0.000000 Ge\n0.703940 0.000000 0.853499 Ge\n0.853499 0.296060 0.000000 Ge\n0.000000 0.146501 0.296060 Ge\n0.000000 0.853499 0.703940 Ge\n0.750000 0.250000 0.750000 Ru\n0.250000 0.750000 0.250000 Ru\n0.750000 0.750000 0.250000 Ru\n0.250000 0.250000 0.750000 Ru\n0.250000 0.750000 0.750000 Ru\n0.750000 0.250000 0.250000 Ru\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Pr",
"Ge",
"Ru"
],
"chemical_system": "Ge-Pr-Ru",
"density": 7.648129169297216,
"density_atomic": 0.05200419316430852,
"volume": 769.1687451744327,
"volume_molar": 11.580106129082512,
"formula_full": "Pr6 Ge26 Ru8",
"formula_reduced": "Pr3Ge13Ru4",
"formula_anonymous": "A3B4C13",
"energy": -240.35083853,
"energy_per_atom": -6.00877096325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.35083853,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001261,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.954000Z",
"spacegroup": 223
},
{
"id": "mp-570755",
"created_at": "2022-09-04T14:40:42.615269Z",
"structure_string": "K16 Ta16 N32\n1.0\n5.992144 0.000000 0.000000\n0.000000 12.027125 0.000000\n0.000000 0.000000 16.690910\nK Ta N\n16 16 32\ndirect\n0.739860 0.994195 0.437202 K\n0.239860 0.505805 0.562798 K\n0.260140 0.494195 0.062798 K\n0.760140 0.005805 0.937202 K\n0.260140 0.005805 0.562798 K\n0.760140 0.494195 0.437202 K\n0.739860 0.505805 0.937202 K\n0.239860 0.994195 0.062798 K\n0.810499 0.261357 0.312294 K\n0.310499 0.238643 0.687706 K\n0.189501 0.761357 0.187706 K\n0.689501 0.738643 0.812294 K\n0.189501 0.738643 0.687706 K\n0.689501 0.761357 0.312294 K\n0.810499 0.238643 0.812294 K\n0.310499 0.261357 0.187706 K\n0.228574 0.011935 0.312490 Ta\n0.728574 0.488065 0.687510 Ta\n0.771426 0.511935 0.187510 Ta\n0.271426 0.988065 0.812490 Ta\n0.771426 0.988065 0.687510 Ta\n0.271426 0.511935 0.312490 Ta\n0.228574 0.488065 0.812490 Ta\n0.728574 0.011935 0.187510 Ta\n0.292333 0.267247 0.437759 Ta\n0.792333 0.232753 0.562241 Ta\n0.707667 0.767247 0.062241 Ta\n0.207667 0.732753 0.937759 Ta\n0.707667 0.732753 0.562241 Ta\n0.207667 0.767247 0.437759 Ta\n0.292333 0.232753 0.937759 Ta\n0.792333 0.267247 0.062241 Ta\n0.604099 0.273989 0.471526 N\n0.104099 0.226011 0.528474 N\n0.395901 0.773989 0.028474 N\n0.895901 0.726011 0.971526 N\n0.395901 0.726011 0.528474 N\n0.895901 0.773989 0.471526 N\n0.604099 0.226011 0.971526 N\n0.104099 0.273989 0.028474 N\n0.199213 0.414047 0.402075 N\n0.699213 0.085953 0.597925 N\n0.800787 0.914047 0.097925 N\n0.300787 0.585953 0.902075 N\n0.800787 0.585953 0.597925 N\n0.300787 0.914047 0.402075 N\n0.199213 0.085953 0.902075 N\n0.699213 0.414047 0.097925 N\n0.258357 0.165589 0.347375 N\n0.758357 0.334411 0.652625 N\n0.741643 0.665589 0.152625 N\n0.241643 0.834411 0.847375 N\n0.741643 0.834411 0.652625 N\n0.241643 0.665589 0.347375 N\n0.258357 0.334411 0.847375 N\n0.758357 0.165589 0.152625 N\n0.076624 0.483238 0.221343 N\n0.576624 0.016762 0.778657 N\n0.923376 0.983238 0.278657 N\n0.423376 0.516762 0.721343 N\n0.923376 0.516762 0.778657 N\n0.423376 0.983238 0.221343 N\n0.076624 0.016762 0.721343 N\n0.576624 0.483238 0.278657 N\n",
"nsites": 64,
"nelements": 3,
"elements": [
"K",
"Ta",
"N"
],
"chemical_system": "K-N-Ta",
"density": 5.478996242059084,
"density_atomic": 0.053205422027390856,
"volume": 1202.8849234022043,
"volume_molar": 11.318659885640457,
"formula_full": "K16 Ta16 N32",
"formula_reduced": "KTaN2",
"formula_anonymous": "ABC2",
"energy": -545.07096421,
"energy_per_atom": -8.51673381578125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -533.51896421,
"band_gap": 2.6384,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004877,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.588000Z",
"spacegroup": 61
},
{
"id": "mp-510719",
"created_at": "2022-09-04T14:40:53.400438Z",
"structure_string": "Sr4 Ga4 H16\n1.0\n4.735601 0.000000 0.000000\n0.000000 7.460798 0.000000\n0.000000 0.000000 8.786544\nSr Ga H\n4 4 16\ndirect\n0.750000 0.248581 0.004704 Sr\n0.250000 0.751419 0.995296 Sr\n0.250000 0.748581 0.495296 Sr\n0.750000 0.251419 0.504704 Sr\n0.750000 0.604197 0.242607 Ga\n0.250000 0.395803 0.757393 Ga\n0.250000 0.104197 0.257393 Ga\n0.750000 0.895803 0.742607 Ga\n0.485789 0.751543 0.743906 H\n0.985789 0.248457 0.256094 H\n0.985789 0.251543 0.756094 H\n0.485789 0.748457 0.243906 H\n0.750000 0.578452 0.038996 H\n0.250000 0.421548 0.961004 H\n0.250000 0.078452 0.461004 H\n0.750000 0.921548 0.538996 H\n0.750000 0.919948 0.946101 H\n0.250000 0.080052 0.053899 H\n0.250000 0.419948 0.553899 H\n0.750000 0.580052 0.446101 H\n0.514211 0.251543 0.756094 H\n0.014211 0.748457 0.243906 H\n0.014211 0.751543 0.743906 H\n0.514211 0.248457 0.256094 H\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sr",
"Ga",
"H"
],
"chemical_system": "Ga-H-Sr",
"density": 3.452758671972108,
"density_atomic": 0.07730948287122093,
"volume": 310.44057091907143,
"volume_molar": 7.7896533987058785,
"formula_full": "Sr4 Ga4 H16",
"formula_reduced": "SrGaH4",
"formula_anonymous": "ABC4",
"energy": -79.46809987,
"energy_per_atom": -3.311170827916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.60409987,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.217000Z",
"spacegroup": 62
},
{
"id": "mp-695476",
"created_at": "2022-09-04T14:40:53.405450Z",
"structure_string": "Na1 Sr8 La1 Ti10 O30\n1.0\n5.551763 0.000000 0.000000\n0.000000 5.551763 0.000000\n0.000000 0.000000 19.658706\nNa Sr La Ti O\n1 8 1 10 30\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.199147 Sr\n0.500000 0.500000 0.200481 Sr\n0.500000 0.500000 0.400011 Sr\n0.500000 0.500000 0.599989 Sr\n0.500000 0.500000 0.799519 Sr\n0.000000 0.000000 0.399982 Sr\n0.000000 0.000000 0.600018 Sr\n0.000000 0.000000 0.800853 Sr\n0.500000 0.500000 0.000000 La\n0.000000 0.500000 0.500000 Ti\n0.000000 0.500000 0.299919 Ti\n0.000000 0.500000 0.900952 Ti\n0.000000 0.500000 0.700081 Ti\n0.000000 0.500000 0.099048 Ti\n0.500000 0.000000 0.299919 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.000000 0.900952 Ti\n0.500000 0.000000 0.099048 Ti\n0.500000 0.000000 0.700081 Ti\n0.000000 0.500000 0.399993 O\n0.000000 0.500000 0.800359 O\n0.249856 0.750144 0.299990 O\n0.250010 0.749990 0.500000 O\n0.249856 0.750144 0.700010 O\n0.256965 0.743035 0.900954 O\n0.256965 0.743035 0.099046 O\n0.500000 0.000000 0.399993 O\n0.249856 0.249856 0.299990 O\n0.500000 0.000000 0.199641 O\n0.250010 0.250010 0.500000 O\n0.249856 0.249856 0.700010 O\n0.256965 0.256965 0.099046 O\n0.500000 0.000000 0.800359 O\n0.500000 0.000000 0.000000 O\n0.256965 0.256965 0.900954 O\n0.500000 0.000000 0.600007 O\n0.750144 0.249856 0.299990 O\n0.749990 0.250010 0.500000 O\n0.750144 0.249856 0.700010 O\n0.743035 0.256965 0.900954 O\n0.743035 0.256965 0.099046 O\n0.750144 0.750144 0.299990 O\n0.749990 0.749990 0.500000 O\n0.750144 0.750144 0.700010 O\n0.743035 0.743035 0.900954 O\n0.000000 0.500000 0.199641 O\n0.000000 0.500000 0.600007 O\n0.743035 0.743035 0.099046 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Sr",
"La",
"Ti",
"O"
],
"chemical_system": "La-Na-O-Sr-Ti",
"density": 4.991869634194961,
"density_atomic": 0.0825188639243706,
"volume": 605.9220597829063,
"volume_molar": 7.297895867203594,
"formula_full": "Na1 Sr8 La1 Ti10 O30",
"formula_reduced": "NaSr8LaTi10O30",
"formula_anonymous": "ABC8D10E30",
"energy": -423.38816524,
"energy_per_atom": -8.4677633048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.77816524,
"band_gap": 1.8022,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.024772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.530000Z",
"spacegroup": 123
}
]
}