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=created_at&page=164",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=162",
"results": [
{
"id": "mp-1227233",
"created_at": "2022-09-04T14:39:10.811792Z",
"structure_string": "Ce4 Al16 Ni4 C3\n1.0\n-3.550159 0.000000 0.000000\n0.000000 0.000000 -7.753411\n0.000000 -15.914973 0.000000\nCe Al Ni C\n4 16 4 3\ndirect\n0.500000 0.750000 0.387321 Ce\n0.000000 0.750000 0.880692 Ce\n0.000000 0.250000 0.107292 Ce\n0.500000 0.250000 0.607202 Ce\n0.500000 0.555992 0.185457 Al\n0.000000 0.549437 0.688271 Al\n0.000000 0.449513 0.306162 Al\n0.500000 0.448206 0.810385 Al\n0.500000 0.944008 0.185457 Al\n0.000000 0.950563 0.688271 Al\n0.000000 0.050487 0.306162 Al\n0.500000 0.051794 0.810385 Al\n0.500000 0.515520 0.996939 Al\n0.000000 0.500008 0.498224 Al\n0.500000 0.984480 0.996939 Al\n0.000000 0.999992 0.498224 Al\n0.000000 0.750000 0.078762 Al\n0.500000 0.750000 0.579775 Al\n0.500000 0.250000 0.414457 Al\n0.000000 0.250000 0.918944 Al\n0.000000 0.750000 0.232622 Ni\n0.500000 0.750000 0.732063 Ni\n0.500000 0.250000 0.261346 Ni\n0.000000 0.250000 0.768536 Ni\n0.000000 0.750000 0.502979 C\n0.000000 0.250000 0.491038 C\n0.500000 0.250000 0.994098 C\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Ce",
"Al",
"Ni",
"C"
],
"chemical_system": "Al-C-Ce-Ni",
"density": 4.787371173733655,
"density_atomic": 0.061633559174041834,
"volume": 438.0730297232546,
"volume_molar": 9.770879437604085,
"formula_full": "Ce4 Al16 Ni4 C3",
"formula_reduced": "Ce4Al16Ni4C3",
"formula_anonymous": "A3B4C4D16",
"energy": -143.11092378,
"energy_per_atom": -5.300404584444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.11092378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1267279,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.289000Z",
"spacegroup": 25
},
{
"id": "mp-1176139",
"created_at": "2022-09-04T14:39:10.811952Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.109123 0.000000 0.000000\n-0.095227 5.908349 0.000000\n-1.814811 -2.552276 9.546972\nLi Mn Co O\n9 2 5 16\ndirect\n0.498526 0.750563 0.000869 Li\n0.261094 0.374556 0.743732 Li\n0.508559 0.244806 0.995742 Li\n0.241150 0.867550 0.745813 Li\n0.751322 0.127859 0.254019 Li\n0.743739 0.635275 0.257442 Li\n0.997198 0.498331 0.498576 Li\n0.997195 0.006145 0.502631 Li\n0.746626 0.627058 0.749108 Li\n0.002047 0.992672 0.996710 Mn\n0.000379 0.492963 0.994666 Mn\n0.503760 0.261308 0.505272 Co\n0.246673 0.876190 0.250051 Co\n0.752842 0.120999 0.749926 Co\n0.498000 0.751051 0.509126 Co\n0.255440 0.376656 0.252018 Co\n0.349765 0.053369 0.127859 O\n0.116215 0.702806 0.891881 O\n0.358189 0.541864 0.122313 O\n0.105163 0.160266 0.870589 O\n0.617505 0.448905 0.381253 O\n0.587096 0.936170 0.374254 O\n0.849965 0.848474 0.633399 O\n0.847291 0.294894 0.628434 O\n0.657166 0.408547 0.867638 O\n0.403633 0.067186 0.631707 O\n0.658922 0.951277 0.875086 O\n0.370443 0.567740 0.614876 O\n0.895406 0.827273 0.125386 O\n0.898744 0.290190 0.110188 O\n0.142954 0.204410 0.376193 O\n0.136992 0.692650 0.363243 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.165912337547188,
"density_atomic": 0.11103805107426531,
"volume": 288.1894962169096,
"volume_molar": 5.423492849286617,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.6029052,
"energy_per_atom": -6.5188407875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.0849052,
"band_gap": 0.8069000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.147000Z",
"spacegroup": 1
},
{
"id": "mp-1224305",
"created_at": "2022-09-04T14:39:10.820125Z",
"structure_string": "Hf2 Ti2 O8\n1.0\n4.753063 0.000000 0.000000\n0.000000 5.103010 0.000000\n0.000000 0.000000 5.663385\nHf Ti O\n2 2 8\ndirect\n0.000000 0.000000 0.077727 Hf\n0.500000 0.500000 0.922273 Hf\n0.000000 0.500000 0.430318 Ti\n0.500000 0.000000 0.569682 Ti\n0.719700 0.162569 0.852994 O\n0.780300 0.662569 0.147006 O\n0.219700 0.337431 0.147006 O\n0.280300 0.837431 0.852994 O\n0.265445 0.325102 0.626769 O\n0.234555 0.825102 0.373231 O\n0.765445 0.174898 0.373231 O\n0.734555 0.674898 0.626769 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Hf",
"Ti",
"O"
],
"chemical_system": "Hf-O-Ti",
"density": 7.019912964481697,
"density_atomic": 0.08735850028138069,
"volume": 137.36499552245223,
"volume_molar": 6.893594487774809,
"formula_full": "Hf2 Ti2 O8",
"formula_reduced": "HfTiO4",
"formula_anonymous": "ABC4",
"energy": -119.84149276,
"energy_per_atom": -9.986791063333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.34549276,
"band_gap": 2.5991000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005308,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.870000Z",
"spacegroup": 18
},
{
"id": "mp-654",
"created_at": "2022-09-04T14:39:10.821769Z",
"structure_string": "Ce2 Fe17\n1.0\n6.374318 0.052287 0.853609\n0.753789 6.329807 0.853609\n0.058399 0.052287 6.430953\nCe Fe\n2 17\ndirect\n0.658246 0.658246 0.658246 Ce\n0.341754 0.341754 0.341754 Ce\n0.342136 0.342136 0.843685 Fe\n0.342136 0.843685 0.342136 Fe\n0.095218 0.095218 0.095218 Fe\n0.904782 0.904782 0.904782 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.295882 0.704118 0.000000 Fe\n0.000000 0.295882 0.704118 Fe\n0.704118 0.000000 0.295882 Fe\n0.704118 0.295882 0.000000 Fe\n0.000000 0.704118 0.295882 Fe\n0.295882 0.000000 0.704118 Fe\n0.657864 0.156315 0.657864 Fe\n0.657864 0.657864 0.156315 Fe\n0.156315 0.657864 0.657864 Fe\n0.843685 0.342136 0.342136 Fe\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Ce",
"Fe"
],
"chemical_system": "Ce-Fe",
"density": 7.893732217405182,
"density_atomic": 0.07345546260086731,
"volume": 258.6601367312832,
"volume_molar": 8.19835659156123,
"formula_full": "Ce2 Fe17",
"formula_reduced": "Ce2Fe17",
"formula_anonymous": "A2B17",
"energy": -155.56440229,
"energy_per_atom": -8.187600120526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.56440229,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.5702741,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.303000Z",
"spacegroup": 166
},
{
"id": "mp-21594",
"created_at": "2022-09-04T14:39:10.821814Z",
"structure_string": "Ca18 Zn8 Sb18\n1.0\n4.561063 0.000000 0.000000\n0.000000 12.506550 0.000000\n0.000000 0.000000 21.918586\nCa Zn Sb\n18 8 18\ndirect\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.865945 0.862789 Ca\n0.000000 0.134055 0.137211 Ca\n0.000000 0.365945 0.637211 Ca\n0.000000 0.634055 0.362789 Ca\n0.000000 0.563916 0.909301 Ca\n0.000000 0.436084 0.090699 Ca\n0.000000 0.063916 0.590699 Ca\n0.000000 0.936084 0.409301 Ca\n0.000000 0.621625 0.736682 Ca\n0.000000 0.378375 0.263318 Ca\n0.000000 0.121625 0.763318 Ca\n0.000000 0.878375 0.236682 Ca\n0.500000 0.787306 0.602149 Ca\n0.500000 0.212694 0.397851 Ca\n0.500000 0.287306 0.897851 Ca\n0.500000 0.712694 0.102149 Ca\n0.500000 0.723314 0.954004 Zn\n0.500000 0.276686 0.045996 Zn\n0.500000 0.223314 0.545996 Zn\n0.500000 0.776686 0.454004 Zn\n0.500000 0.883183 0.762511 Zn\n0.500000 0.116817 0.237489 Zn\n0.500000 0.383183 0.737489 Zn\n0.500000 0.616817 0.262511 Zn\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.693724 0.506033 Sb\n0.000000 0.306276 0.493967 Sb\n0.000000 0.193724 0.993967 Sb\n0.000000 0.806276 0.006033 Sb\n0.000000 0.879621 0.694743 Sb\n0.000000 0.120379 0.305257 Sb\n0.000000 0.379621 0.805257 Sb\n0.000000 0.620379 0.194743 Sb\n0.500000 0.540580 0.646800 Sb\n0.500000 0.459420 0.353200 Sb\n0.500000 0.040580 0.853200 Sb\n0.500000 0.959420 0.146800 Sb\n0.500000 0.690307 0.831907 Sb\n0.500000 0.309693 0.168093 Sb\n0.500000 0.190307 0.668093 Sb\n0.500000 0.809693 0.331907 Sb\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ca",
"Zn",
"Sb"
],
"chemical_system": "Ca-Sb-Zn",
"density": 4.563847441676387,
"density_atomic": 0.035191400287377585,
"volume": 1250.305462149566,
"volume_molar": 17.112535195594404,
"formula_full": "Ca18 Zn8 Sb18",
"formula_reduced": "Ca9Zn4Sb9",
"formula_anonymous": "A4B9C9",
"energy": -159.64565641,
"energy_per_atom": -3.628310372954545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.18965641,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003255,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.334000Z",
"spacegroup": 55
},
{
"id": "mp-777345",
"created_at": "2022-09-04T14:39:10.824317Z",
"structure_string": "Li32 Ti3 Cr13 O48\n1.0\n5.059064 0.000000 0.000000\n-0.013994 8.720757 0.000000\n-1.705162 -2.874151 19.253027\nLi Ti Cr O\n32 3 13 48\ndirect\n0.990935 0.169316 0.249145 Li\n0.872843 0.374997 0.375617 Li\n0.747171 0.250658 0.999813 Li\n0.742736 0.919097 0.999755 Li\n0.994614 0.170929 0.750244 Li\n0.751790 0.578916 0.500284 Li\n0.875917 0.376043 0.875308 Li\n0.743033 0.252979 0.500250 Li\n0.746395 0.921680 0.500417 Li\n0.626842 0.126072 0.125148 Li\n0.760714 0.581831 0.000100 Li\n0.510391 0.333397 0.250134 Li\n0.625845 0.126110 0.625162 Li\n0.502151 0.999193 0.250383 Li\n0.485306 0.666760 0.249672 Li\n0.512910 0.331945 0.749702 Li\n0.374659 0.873735 0.374762 Li\n0.499360 0.999495 0.749595 Li\n0.250016 0.748162 0.000670 Li\n0.492414 0.668034 0.749543 Li\n0.243269 0.420981 0.000906 Li\n0.377603 0.874524 0.874260 Li\n0.253288 0.078397 0.499337 Li\n0.258062 0.746636 0.499818 Li\n0.127826 0.624360 0.124900 Li\n0.248098 0.422020 0.499893 Li\n0.008592 0.830775 0.250191 Li\n0.255431 0.080093 0.000616 Li\n0.127659 0.624710 0.624159 Li\n0.002622 0.499833 0.249250 Li\n0.005065 0.830211 0.751189 Li\n0.994237 0.500852 0.750722 Li\n0.873098 0.710833 0.373910 Ti\n0.378350 0.539040 0.876775 Ti\n0.128368 0.289271 0.626549 Ti\n0.876294 0.047175 0.374957 Cr\n0.878720 0.711800 0.875157 Cr\n0.870976 0.046846 0.874148 Cr\n0.622334 0.797358 0.124446 Cr\n0.629756 0.462014 0.125639 Cr\n0.622122 0.796925 0.624075 Cr\n0.628729 0.461580 0.624976 Cr\n0.372428 0.538155 0.374549 Cr\n0.376620 0.202874 0.375531 Cr\n0.371443 0.202630 0.874707 Cr\n0.121426 0.953037 0.124366 Cr\n0.130749 0.288485 0.125763 Cr\n0.122461 0.952444 0.624654 Cr\n0.964456 0.101907 0.068900 O\n0.934613 0.787450 0.068691 O\n0.921071 0.424776 0.068715 O\n0.964644 0.103326 0.568806 O\n0.815637 0.961326 0.181426 O\n0.829076 0.321338 0.182548 O\n0.934736 0.787495 0.568533 O\n0.919581 0.428593 0.567634 O\n0.781218 0.643734 0.180279 O\n0.713052 0.859845 0.318304 O\n0.816493 0.959706 0.681409 O\n0.825633 0.321576 0.683760 O\n0.674218 0.533399 0.318659 O\n0.684149 0.174922 0.317641 O\n0.782646 0.642030 0.679599 O\n0.711971 0.860537 0.818658 O\n0.465318 0.610294 0.068939 O\n0.570173 0.713416 0.431216 O\n0.566255 0.075501 0.432321 O\n0.681004 0.537155 0.818892 O\n0.682644 0.174810 0.817677 O\n0.433231 0.925153 0.067460 O\n0.421027 0.286991 0.069560 O\n0.537105 0.389067 0.430809 O\n0.462138 0.610731 0.568761 O\n0.575763 0.717279 0.931321 O\n0.564285 0.075192 0.932167 O\n0.315918 0.826776 0.182231 O\n0.328895 0.465425 0.181113 O\n0.433449 0.924856 0.567446 O\n0.430437 0.287041 0.568776 O\n0.536847 0.390317 0.931907 O\n0.283046 0.143495 0.180693 O\n0.217217 0.357623 0.320120 O\n0.315211 0.825127 0.681978 O\n0.325590 0.467253 0.681348 O\n0.174638 0.678265 0.316066 O\n0.182936 0.039531 0.318173 O\n0.287718 0.140227 0.681605 O\n0.215935 0.353343 0.818821 O\n0.080819 0.571658 0.432171 O\n0.064653 0.212163 0.431082 O\n0.169598 0.678592 0.817623 O\n0.183647 0.037323 0.818733 O\n0.035933 0.896950 0.431142 O\n0.075650 0.571451 0.933842 O\n0.065319 0.209743 0.931447 O\n0.032738 0.892074 0.929845 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.5376620778536454,
"density_atomic": 0.11301806162104427,
"volume": 849.4217527981788,
"volume_molar": 5.328476416621412,
"formula_full": "Li32 Ti3 Cr13 O48",
"formula_reduced": "Li32Ti3Cr13O48",
"formula_anonymous": "A3B13C32D48",
"energy": -675.63514556,
"energy_per_atom": -7.037866099583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -616.67214556,
"band_gap": 1.0789,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.999242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.753000Z",
"spacegroup": 1
},
{
"id": "mp-1203835",
"created_at": "2022-09-04T14:39:10.825047Z",
"structure_string": "Na16 Fe12 P16 O60\n1.0\n6.605849 0.000000 0.000000\n0.000000 10.814440 0.000000\n0.000000 0.000000 18.444050\nNa Fe P O\n16 12 16 60\ndirect\n0.335245 0.481089 0.991166 Na\n0.835245 0.518911 0.008834 Na\n0.835245 0.981089 0.508834 Na\n0.335245 0.018911 0.491166 Na\n0.373865 0.246710 0.795193 Na\n0.873865 0.753290 0.204807 Na\n0.873865 0.746710 0.704807 Na\n0.373865 0.253290 0.295193 Na\n0.961705 0.767077 0.896144 Na\n0.461705 0.232923 0.103856 Na\n0.461705 0.267077 0.603856 Na\n0.961705 0.732923 0.396144 Na\n0.200514 0.043641 0.963686 Na\n0.700514 0.956359 0.036314 Na\n0.700514 0.543641 0.536314 Na\n0.200514 0.456359 0.463686 Na\n0.636939 0.002592 0.835875 Fe\n0.136939 0.997408 0.164125 Fe\n0.136939 0.502592 0.664125 Fe\n0.636939 0.497408 0.335875 Fe\n0.119829 0.995337 0.640599 Fe\n0.619829 0.004663 0.359401 Fe\n0.619829 0.495337 0.859401 Fe\n0.119829 0.504663 0.140599 Fe\n0.853292 0.245379 0.739993 Fe\n0.353292 0.754621 0.260007 Fe\n0.353292 0.745379 0.760007 Fe\n0.853292 0.254621 0.239993 Fe\n0.124529 0.002458 0.795312 P\n0.624529 0.997542 0.204688 P\n0.624529 0.502458 0.704688 P\n0.124529 0.497542 0.295312 P\n0.612444 0.989987 0.680130 P\n0.112444 0.010013 0.319870 P\n0.112444 0.489987 0.819870 P\n0.612444 0.510013 0.180130 P\n0.984960 0.241463 0.066048 P\n0.484960 0.758537 0.933952 P\n0.484960 0.741463 0.433952 P\n0.984960 0.258537 0.566048 P\n0.670502 0.227960 0.948942 P\n0.170502 0.772040 0.051058 P\n0.170502 0.727960 0.551058 P\n0.670502 0.272040 0.448942 P\n0.084293 0.111985 0.741212 O\n0.584293 0.888015 0.258788 O\n0.584293 0.611985 0.758788 O\n0.084293 0.388015 0.241212 O\n0.948435 0.976705 0.847834 O\n0.448435 0.023295 0.152166 O\n0.448435 0.476705 0.652166 O\n0.948435 0.523295 0.347834 O\n0.316377 0.033365 0.840051 O\n0.816377 0.966635 0.159949 O\n0.816377 0.533365 0.659949 O\n0.316377 0.466635 0.340051 O\n0.148290 0.887784 0.743396 O\n0.648290 0.112216 0.256604 O\n0.648290 0.387784 0.756604 O\n0.148290 0.612216 0.243396 O\n0.634217 0.104943 0.731807 O\n0.134217 0.895057 0.268193 O\n0.134217 0.604943 0.768193 O\n0.634217 0.395057 0.231807 O\n0.431997 0.013868 0.628450 O\n0.931997 0.986132 0.371550 O\n0.931997 0.513868 0.871550 O\n0.431997 0.486132 0.128450 O\n0.579973 0.877738 0.733345 O\n0.079973 0.122262 0.266655 O\n0.079973 0.377738 0.766655 O\n0.579973 0.622262 0.233345 O\n0.807043 0.963271 0.636191 O\n0.307043 0.036729 0.363809 O\n0.307043 0.463271 0.863809 O\n0.807043 0.536729 0.136191 O\n0.897052 0.202924 0.985671 O\n0.397052 0.797076 0.014329 O\n0.397052 0.702924 0.514329 O\n0.897052 0.297076 0.485671 O\n0.091494 0.366616 0.054836 O\n0.591494 0.633384 0.945164 O\n0.591494 0.866616 0.445164 O\n0.091494 0.133384 0.554836 O\n0.812380 0.246452 0.120861 O\n0.312380 0.753548 0.879139 O\n0.312380 0.746452 0.379139 O\n0.812380 0.253548 0.620861 O\n0.137024 0.137523 0.081713 O\n0.637024 0.862477 0.918287 O\n0.637024 0.637523 0.418287 O\n0.137024 0.362477 0.581713 O\n0.626929 0.367087 0.956305 O\n0.126929 0.632913 0.043695 O\n0.126929 0.867087 0.543695 O\n0.626929 0.132913 0.456305 O\n0.693404 0.189295 0.869414 O\n0.193404 0.810705 0.130586 O\n0.193404 0.689295 0.630586 O\n0.693404 0.310705 0.369414 O\n0.526267 0.145055 0.991368 O\n0.026267 0.854945 0.008632 O\n0.026267 0.645055 0.508632 O\n0.526267 0.354945 0.491368 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"Na",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Na-O-P",
"density": 3.142483978092452,
"density_atomic": 0.07893041219919801,
"volume": 1317.6163294008074,
"volume_molar": 7.629683657044413,
"formula_full": "Na16 Fe12 P16 O60",
"formula_reduced": "Na4Fe3P4O15",
"formula_anonymous": "A3B4C4D15",
"energy": -741.74159996,
"energy_per_atom": -7.132130768846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -673.44959996,
"band_gap": 0.0977000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7468876,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.540000Z",
"spacegroup": 33
},
{
"id": "mp-766000",
"created_at": "2022-09-04T14:39:10.827980Z",
"structure_string": "Li1 V1 Cr1 P4 O14\n1.0\n4.886582 0.024918 0.054881\n0.012939 8.074219 -0.012588\n-2.195341 0.007488 6.655809\nLi V Cr P O\n1 1 1 4 14\ndirect\n0.166836 0.867388 0.675476 Li\n0.204370 0.495281 0.724313 V\n0.785612 0.004967 0.272143 Cr\n0.398010 0.182770 0.516927 P\n0.230728 0.779748 0.093093 P\n0.774049 0.279878 0.911036 P\n0.601008 0.679246 0.480301 P\n0.041086 0.334616 0.852088 O\n0.146928 0.687149 0.890462 O\n0.169839 0.047911 0.488453 O\n0.265613 0.356625 0.520261 O\n0.388165 0.678591 0.605082 O\n0.579199 0.432092 0.904384 O\n0.604052 0.148354 0.744099 O\n0.421323 0.644853 0.251624 O\n0.417156 0.927984 0.079383 O\n0.578668 0.178629 0.377108 O\n0.744305 0.849115 0.491136 O\n0.821618 0.539505 0.539793 O\n0.868040 0.184548 0.103566 O\n0.969298 0.823428 0.156068 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Li",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P-V",
"density": 2.8839063663876834,
"density_atomic": 0.07967251628153718,
"volume": 263.5789727764179,
"volume_molar": 7.558617502075223,
"formula_full": "Li1 V1 Cr1 P4 O14",
"formula_reduced": "LiVCr(P2O7)2",
"formula_anonymous": "ABCD4E14",
"energy": -167.11832908,
"energy_per_atom": -7.958015670476191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.80132908,
"band_gap": 1.4875,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0557426,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.971000Z",
"spacegroup": 1
},
{
"id": "mp-1042722",
"created_at": "2022-09-04T14:39:10.830157Z",
"structure_string": "Mg4 Co4 As8 O28\n1.0\n8.651916 0.000000 0.000000\n0.000000 7.310302 0.000000\n0.000000 3.928843 8.875255\nMg Co As O\n4 4 8 28\ndirect\n0.078547 0.724394 0.895022 Mg\n0.578547 0.275606 0.604978 Mg\n0.921453 0.275606 0.104978 Mg\n0.421453 0.724394 0.395022 Mg\n0.945997 0.180531 0.684077 Co\n0.445997 0.819469 0.815923 Co\n0.054003 0.819469 0.315923 Co\n0.554003 0.180531 0.184077 Co\n0.773145 0.567036 0.749492 As\n0.273145 0.432964 0.750508 As\n0.226855 0.432964 0.250508 As\n0.726855 0.567036 0.249492 As\n0.721871 0.984019 0.957948 As\n0.221871 0.015981 0.542052 As\n0.278129 0.015981 0.042052 As\n0.778129 0.984019 0.457948 As\n0.729554 0.142484 0.048191 O\n0.229554 0.857516 0.451809 O\n0.270446 0.857516 0.951809 O\n0.770446 0.142484 0.548191 O\n0.595728 0.652934 0.763617 O\n0.095728 0.347066 0.736383 O\n0.404272 0.347066 0.236383 O\n0.904272 0.652934 0.263617 O\n0.900049 0.536269 0.892206 O\n0.400049 0.463731 0.607794 O\n0.099951 0.463731 0.107794 O\n0.599951 0.536269 0.392206 O\n0.858122 0.749824 0.580740 O\n0.358122 0.250176 0.919260 O\n0.141878 0.250176 0.419260 O\n0.641878 0.749824 0.080740 O\n0.918425 0.038711 0.322936 O\n0.418425 0.961289 0.177064 O\n0.081575 0.961289 0.677064 O\n0.581575 0.038711 0.822936 O\n0.736259 0.364145 0.204935 O\n0.236259 0.635855 0.295065 O\n0.263741 0.635855 0.795065 O\n0.763741 0.364145 0.704935 O\n0.601700 0.953058 0.391540 O\n0.101700 0.046942 0.108460 O\n0.398300 0.046942 0.608460 O\n0.898300 0.953058 0.891540 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mg",
"Co",
"As",
"O"
],
"chemical_system": "As-Co-Mg-O",
"density": 4.083164671319072,
"density_atomic": 0.07838342271787671,
"volume": 561.3431829631628,
"volume_molar": 7.682926505615001,
"formula_full": "Mg4 Co4 As8 O28",
"formula_reduced": "MgCoAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -295.57804551000004,
"energy_per_atom": -6.717682852500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.79004551,
"band_gap": 1.9598,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000176,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.248000Z",
"spacegroup": 14
},
{
"id": "mp-1775",
"created_at": "2022-09-04T14:39:10.836396Z",
"structure_string": "Sn2 Au2\n1.0\n2.209437 -3.826856 0.000000\n2.209437 3.826856 0.000000\n0.000000 0.000000 5.664444\nSn Au\n2 2\ndirect\n0.666667 0.333333 0.750000 Sn\n0.333333 0.666667 0.250000 Sn\n0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sn",
"Au"
],
"chemical_system": "Au-Sn",
"density": 10.944865133940603,
"density_atomic": 0.0417588918096637,
"volume": 95.78798255068479,
"volume_molar": 14.42121785091619,
"formula_full": "Sn2 Au2",
"formula_reduced": "SnAu",
"formula_anonymous": "AB",
"energy": -15.3040658,
"energy_per_atom": -3.82601645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.3040658,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000124,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.976000Z",
"spacegroup": 194
},
{
"id": "mp-972228",
"created_at": "2022-09-04T14:39:10.844637Z",
"structure_string": "Zr12 As8\n1.0\n3.789470 0.000000 0.000000\n0.000000 10.184812 0.000000\n0.000000 0.000000 10.634634\nZr As\n12 8\ndirect\n0.750000 0.205369 0.214402 Zr\n0.250000 0.705369 0.285598 Zr\n0.750000 0.294631 0.714402 Zr\n0.250000 0.794631 0.785598 Zr\n0.250000 0.432659 0.123885 Zr\n0.750000 0.932659 0.376115 Zr\n0.250000 0.067341 0.623885 Zr\n0.750000 0.567341 0.876115 Zr\n0.750000 0.875523 0.045016 Zr\n0.250000 0.375523 0.454984 Zr\n0.750000 0.624477 0.545016 Zr\n0.250000 0.124477 0.954984 Zr\n0.750000 0.500937 0.305168 As\n0.250000 0.000937 0.194832 As\n0.250000 0.499063 0.694832 As\n0.750000 0.999063 0.805168 As\n0.750000 0.319761 0.971275 As\n0.250000 0.819761 0.528725 As\n0.750000 0.180239 0.471275 As\n0.250000 0.680239 0.028725 As\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Zr",
"As"
],
"chemical_system": "As-Zr",
"density": 6.853683620187534,
"density_atomic": 0.048727705049947515,
"volume": 410.44411961325363,
"volume_molar": 12.358761312126452,
"formula_full": "Zr12 As8",
"formula_reduced": "Zr3As2",
"formula_anonymous": "A2B3",
"energy": -160.9309924,
"energy_per_atom": -8.04654962,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.9309924,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0162966,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.995000Z",
"spacegroup": 62
},
{
"id": "mp-21020",
"created_at": "2022-09-04T14:39:10.845233Z",
"structure_string": "Sr2 U1 O4\n1.0\n-2.209393 2.209393 6.458548\n2.209393 -2.209393 6.458548\n2.209393 2.209393 -6.458548\nSr U O\n2 1 4\ndirect\n0.352172 0.352172 0.000000 Sr\n0.647828 0.647828 0.000000 Sr\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.169916 0.169916 0.000000 O\n0.830084 0.830084 0.000000 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Sr",
"U",
"O"
],
"chemical_system": "O-Sr-U",
"density": 6.284478255870758,
"density_atomic": 0.05550820834079527,
"volume": 126.10747507869772,
"volume_molar": 10.849099511601567,
"formula_full": "Sr2 U1 O4",
"formula_reduced": "Sr2UO4",
"formula_anonymous": "AB2C4",
"energy": -57.31981913,
"energy_per_atom": -8.18854559,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.57181913,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9105715,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.810000Z",
"spacegroup": 139
}
]
}