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=-formation_energy&page=127",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=125",
"results": [
{
"id": "mp-974058",
"created_at": "2022-09-04T14:39:43.283524Z",
"structure_string": "Li1 Cu3\n1.0\n0.000000 2.879100 2.879100\n2.879100 0.000000 2.879100\n2.879100 2.879100 0.000000\nLi Cu\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.500000 0.500000 0.500000 Cu\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
"Cu"
],
"chemical_system": "Cu-Li",
"density": 6.873685164359007,
"density_atomic": 0.08380303496626394,
"volume": 47.73096823534201,
"volume_molar": 7.18606523310796,
"formula_full": "Li1 Cu3",
"formula_reduced": "LiCu3",
"formula_anonymous": "AB3",
"energy": -14.27678884,
"energy_per_atom": -3.56919721,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.27678884,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.45e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.448000Z",
"spacegroup": 225
},
{
"id": "mp-1025334",
"created_at": "2022-09-04T14:39:43.458308Z",
"structure_string": "Cs2 Tm1 H4\n1.0\n-2.204020 2.204020 8.066218\n2.204020 -2.204020 8.066218\n2.204020 2.204020 -8.066218\nCs Tm H\n2 1 4\ndirect\n0.346288 0.346288 0.000000 Cs\n0.653712 0.653712 0.000000 Cs\n0.000000 0.000000 0.000000 Tm\n0.135360 0.135360 0.000000 H\n0.864640 0.864640 0.000000 H\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.500000 H\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Cs",
"Tm",
"H"
],
"chemical_system": "Cs-H-Tm",
"density": 4.6487031895966275,
"density_atomic": 0.04466188317653414,
"volume": 156.73320294917343,
"volume_molar": 13.483848713222422,
"formula_full": "Cs2 Tm1 H4",
"formula_reduced": "Cs2TmH4",
"formula_anonymous": "AB2C4",
"energy": -21.90996134,
"energy_per_atom": -3.129994477142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.19396134,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0134662,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.550000Z",
"spacegroup": 139
},
{
"id": "mp-644763",
"created_at": "2022-09-04T14:39:43.184346Z",
"structure_string": "Zr16 Fe8 H8 O4\n1.0\n0.000000 6.342840 6.342840\n6.342840 0.000000 6.342840\n6.342840 6.342840 0.000000\nZr Fe H O\n16 8 8 4\ndirect\n0.689527 0.689527 0.310473 Zr\n0.310473 0.310473 0.689527 Zr\n0.689527 0.310473 0.689527 Zr\n0.310473 0.689527 0.310473 Zr\n0.310473 0.689527 0.689527 Zr\n0.689527 0.310473 0.310473 Zr\n0.560473 0.560473 0.939527 Zr\n0.939527 0.939527 0.560473 Zr\n0.560473 0.939527 0.560473 Zr\n0.939527 0.560473 0.939527 Zr\n0.939527 0.560473 0.560473 Zr\n0.560473 0.939527 0.939527 Zr\n0.625000 0.125000 0.125000 Zr\n0.125000 0.625000 0.125000 Zr\n0.125000 0.125000 0.625000 Zr\n0.125000 0.125000 0.125000 Zr\n0.009254 0.330249 0.330249 Fe\n0.330249 0.009254 0.330249 Fe\n0.330249 0.330249 0.009254 Fe\n0.330249 0.330249 0.330249 Fe\n0.240746 0.919751 0.919751 Fe\n0.919751 0.240746 0.919751 Fe\n0.919751 0.919751 0.240746 Fe\n0.919751 0.919751 0.919751 Fe\n0.746107 0.417964 0.417964 H\n0.417964 0.746107 0.417964 H\n0.417964 0.417964 0.746107 H\n0.417964 0.417964 0.417964 H\n0.503893 0.832036 0.832036 H\n0.832036 0.503893 0.832036 H\n0.832036 0.832036 0.503893 H\n0.832036 0.832036 0.832036 H\n0.125000 0.625000 0.625000 O\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.125000 O\n0.625000 0.625000 0.625000 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Zr",
"Fe",
"H",
"O"
],
"chemical_system": "Fe-H-O-Zr",
"density": 6.436993344541992,
"density_atomic": 0.0705376904905505,
"volume": 510.36544788523656,
"volume_molar": 8.537479350570386,
"formula_full": "Zr16 Fe8 H8 O4",
"formula_reduced": "Zr4Fe2H2O",
"formula_anonymous": "AB2C2D4",
"energy": -266.91913029,
"energy_per_atom": -7.414420285833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.12313029,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.6063546,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.538000Z",
"spacegroup": 227
},
{
"id": "mp-673833",
"created_at": "2022-09-04T14:39:43.195332Z",
"structure_string": "Li14 V2 As8\n1.0\n3.022990 6.682437 0.000000\n-3.022990 6.682437 0.000000\n0.000000 5.382144 10.712481\nLi V As\n14 2 8\ndirect\n0.514826 0.985744 0.876311 Li\n0.754823 0.245177 0.750000 Li\n0.006373 0.475498 0.877612 Li\n0.014256 0.485174 0.623689 Li\n0.250235 0.748935 0.492978 Li\n0.524502 0.993627 0.622388 Li\n0.475498 0.006373 0.377612 Li\n0.749765 0.251065 0.507022 Li\n0.985744 0.514826 0.376311 Li\n0.251065 0.749765 0.007022 Li\n0.993627 0.524502 0.122388 Li\n0.485174 0.014256 0.123689 Li\n0.245177 0.754823 0.250000 Li\n0.748935 0.250235 0.992978 Li\n0.255795 0.744205 0.750000 V\n0.744205 0.255795 0.250000 V\n0.362284 0.404388 0.923296 As\n0.914782 0.851131 0.693605 As\n0.148869 0.085218 0.806395 As\n0.404388 0.362284 0.423296 As\n0.595612 0.637716 0.576704 As\n0.851131 0.914782 0.193605 As\n0.085218 0.148869 0.306395 As\n0.637716 0.595612 0.076704 As\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"V",
"As"
],
"chemical_system": "As-Li-V",
"density": 3.0633328731236746,
"density_atomic": 0.05545230429944722,
"volume": 432.8043767198191,
"volume_molar": 10.860036992295074,
"formula_full": "Li14 V2 As8",
"formula_reduced": "Li7VAs4",
"formula_anonymous": "AB4C7",
"energy": -97.75131546,
"energy_per_atom": -4.0729714775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.75131546,
"band_gap": 0.6063000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.709000Z",
"spacegroup": 15
},
{
"id": "mp-1191623",
"created_at": "2022-09-04T14:39:43.197256Z",
"structure_string": "Ce2 Ni12 As7\n1.0\n4.701154 -8.142637 0.000000\n4.701154 8.142637 0.000000\n0.000000 0.000000 3.897546\nCe Ni As\n2 12 7\ndirect\n0.000000 0.000000 0.000000 Ce\n0.333333 0.666667 0.500000 Ce\n0.100633 0.715903 0.000000 Ni\n0.284097 0.384730 0.000000 Ni\n0.615270 0.899367 0.000000 Ni\n0.817775 0.206735 0.000000 Ni\n0.793265 0.611039 0.000000 Ni\n0.388961 0.182225 0.000000 Ni\n0.047593 0.288883 0.500000 Ni\n0.711117 0.758710 0.500000 Ni\n0.241290 0.952407 0.500000 Ni\n0.877914 0.448347 0.500000 Ni\n0.551653 0.429567 0.500000 Ni\n0.570433 0.122086 0.500000 Ni\n0.068018 0.447102 0.000000 As\n0.552898 0.620916 0.000000 As\n0.379084 0.931982 0.000000 As\n0.774062 0.039568 0.500000 As\n0.960432 0.734494 0.500000 As\n0.265506 0.225938 0.500000 As\n0.666667 0.333333 0.000000 As\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Ce",
"Ni",
"As"
],
"chemical_system": "As-Ce-Ni",
"density": 8.3974744455518,
"density_atomic": 0.07037663493926681,
"volume": 298.3944887123752,
"volume_molar": 8.557017204924547,
"formula_full": "Ce2 Ni12 As7",
"formula_reduced": "Ce2Ni12As7",
"formula_anonymous": "A2B7C12",
"energy": -124.95459879000002,
"energy_per_atom": -5.950218990000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.95459879000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6012377,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.965000Z",
"spacegroup": 174
},
{
"id": "mp-686311",
"created_at": "2022-09-04T14:39:43.199146Z",
"structure_string": "Na7 Bi3 P12 Pb10 O48\n1.0\n9.744873 0.000000 0.000000\n-4.871087 -8.511042 0.000000\n-0.014180 0.005170 -14.333434\nNa Bi P Pb O\n7 3 12 10 48\ndirect\n0.998603 0.720094 0.124948 Na\n0.331473 0.664281 0.508544 Na\n0.332168 0.668396 0.996571 Na\n0.334450 0.667302 0.741540 Na\n0.663421 0.331507 0.751717 Na\n0.671549 0.335930 0.251231 Na\n0.000410 0.276975 0.375927 Na\n0.317604 0.652313 0.246042 Bi\n0.674061 0.347459 0.998914 Bi\n0.678419 0.334745 0.493531 Bi\n0.599811 0.981184 0.878954 P\n0.596064 0.976576 0.375707 P\n0.025075 0.623823 0.881065 P\n0.031824 0.626836 0.372658 P\n0.625066 0.597854 0.622826 P\n0.620479 0.593635 0.126926 P\n0.381066 0.404976 0.878542 P\n0.378803 0.405319 0.375117 P\n0.967294 0.369332 0.129579 P\n0.972021 0.374267 0.620567 P\n0.400801 0.025781 0.622734 P\n0.401614 0.020718 0.127673 P\n0.006143 0.744728 0.628143 Pb\n0.738621 0.994395 0.627064 Pb\n0.751239 0.003377 0.127732 Pb\n0.739758 0.748511 0.874300 Pb\n0.742034 0.744280 0.373018 Pb\n0.255620 0.250391 0.127716 Pb\n0.256235 0.263511 0.623058 Pb\n0.249034 0.996671 0.375809 Pb\n0.249616 0.990455 0.874914 Pb\n0.009028 0.262858 0.871490 Pb\n0.079294 0.730291 0.283061 O\n0.079802 0.736324 0.965555 O\n0.068164 0.729629 0.792175 O\n0.078404 0.740393 0.457833 O\n0.415624 0.890133 0.874312 O\n0.410088 0.884730 0.372833 O\n0.331982 0.847801 0.621084 O\n0.336310 0.841318 0.130009 O\n0.664814 0.935533 0.791833 O\n0.653864 0.920573 0.963977 O\n0.650542 0.922892 0.287563 O\n0.655814 0.922457 0.460245 O\n0.115032 0.529504 0.877077 O\n0.130457 0.541393 0.371666 O\n0.517383 0.669545 0.620833 O\n0.499581 0.653297 0.126635 O\n0.151254 0.480224 0.619324 O\n0.148577 0.493421 0.131189 O\n0.472180 0.588001 0.872684 O\n0.469897 0.591589 0.379516 O\n0.736413 0.661881 0.209275 O\n0.741702 0.659847 0.707265 O\n0.731675 0.633709 0.533310 O\n0.717953 0.631082 0.034397 O\n0.269917 0.350983 0.964875 O\n0.259796 0.333531 0.455776 O\n0.269815 0.338002 0.792027 O\n0.282720 0.368631 0.281992 O\n0.528450 0.412172 0.626856 O\n0.528991 0.406717 0.129952 O\n0.842178 0.505935 0.882765 O\n0.850775 0.504471 0.377021 O\n0.498837 0.340910 0.882126 O\n0.500613 0.346399 0.375081 O\n0.868264 0.454126 0.126637 O\n0.883774 0.473564 0.625910 O\n0.362952 0.093920 0.532898 O\n0.339455 0.080183 0.707042 O\n0.348875 0.076339 0.039245 O\n0.343931 0.078445 0.212281 O\n0.666236 0.161855 0.882969 O\n0.658723 0.156399 0.377042 O\n0.588383 0.116695 0.625451 O\n0.587821 0.112614 0.126063 O\n0.918012 0.258922 0.705195 O\n0.898805 0.271797 0.530354 O\n0.922607 0.256322 0.213548 O\n0.923863 0.267022 0.038689 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Na",
"Bi",
"P",
"Pb",
"O"
],
"chemical_system": "Bi-Na-O-P-Pb",
"density": 5.586611176930901,
"density_atomic": 0.0672946933973085,
"volume": 1188.801017751567,
"volume_molar": 8.948908830663994,
"formula_full": "Na7 Bi3 P12 Pb10 O48",
"formula_reduced": "Na7Bi3P12(Pb5O24)2",
"formula_anonymous": "A3B7C10D12E48",
"energy": -552.98466121,
"energy_per_atom": -6.9123082651250005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.00866121,
"band_gap": 3.4189000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.538000Z",
"spacegroup": 1
},
{
"id": "mp-18747",
"created_at": "2022-09-04T14:39:43.201773Z",
"structure_string": "Sr1 Mo1 O3\n1.0\n4.080579 0.000000 0.000000\n0.000000 4.080579 0.000000\n0.000000 0.000000 4.080579\nSr Mo O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Mo\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Mo",
"O"
],
"chemical_system": "Mo-O-Sr",
"density": 5.659054699524615,
"density_atomic": 0.07358759910219964,
"volume": 67.94623090034395,
"volume_molar": 8.183635331866656,
"formula_full": "Sr1 Mo1 O3",
"formula_reduced": "SrMoO3",
"formula_anonymous": "ABC3",
"energy": -39.94615026,
"energy_per_atom": -7.989230052000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.68315026,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0015798,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.791000Z",
"spacegroup": 221
},
{
"id": "mp-1210496",
"created_at": "2022-09-04T14:39:43.207492Z",
"structure_string": "Na4 Nd4 Se8 O40\n1.0\n7.220849 0.000000 0.000000\n0.000000 11.218624 0.000000\n0.000000 4.007543 10.603266\nNa Nd Se O\n4 4 8 40\ndirect\n0.643611 0.963736 0.369771 Na\n0.356389 0.036264 0.630229 Na\n0.143611 0.536264 0.630229 Na\n0.856389 0.463736 0.369771 Na\n0.385781 0.665950 0.248745 Nd\n0.614219 0.334050 0.751255 Nd\n0.885781 0.834050 0.751255 Nd\n0.114219 0.165950 0.248745 Nd\n0.872253 0.720903 0.105718 Se\n0.127747 0.279097 0.894282 Se\n0.372253 0.779097 0.894282 Se\n0.627747 0.220903 0.105718 Se\n0.654477 0.640573 0.552982 Se\n0.345523 0.359427 0.447018 Se\n0.154477 0.859427 0.447018 Se\n0.845523 0.140573 0.552982 Se\n0.837445 0.877136 0.085117 O\n0.162555 0.122864 0.914883 O\n0.337445 0.622864 0.914883 O\n0.662555 0.377136 0.085117 O\n0.561505 0.836944 0.807111 O\n0.438495 0.163056 0.192889 O\n0.061505 0.663056 0.192889 O\n0.938495 0.336944 0.807111 O\n0.822158 0.532141 0.571143 O\n0.177842 0.467859 0.428857 O\n0.322158 0.967859 0.428857 O\n0.677842 0.032141 0.571143 O\n0.535517 0.881099 0.201652 O\n0.464483 0.118901 0.798348 O\n0.035517 0.618901 0.798348 O\n0.964483 0.381099 0.201652 O\n0.605374 0.714853 0.400062 O\n0.394626 0.285147 0.599938 O\n0.105374 0.785147 0.599938 O\n0.894626 0.214853 0.400062 O\n0.705510 0.753721 0.610484 O\n0.294490 0.246279 0.389516 O\n0.205510 0.746279 0.389516 O\n0.794490 0.253721 0.610484 O\n0.975808 0.949483 0.369692 O\n0.024192 0.050517 0.630308 O\n0.475808 0.550517 0.630308 O\n0.524192 0.449483 0.369692 O\n0.392011 0.799783 0.031928 O\n0.607989 0.200217 0.968072 O\n0.892011 0.700217 0.968072 O\n0.107989 0.299783 0.031928 O\n0.295327 0.524245 0.121015 O\n0.704673 0.475755 0.878985 O\n0.795327 0.975755 0.878985 O\n0.204673 0.024245 0.121015 O\n0.700371 0.631319 0.189931 O\n0.299629 0.368681 0.810069 O\n0.200371 0.868681 0.810069 O\n0.799629 0.131319 0.189931 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Na",
"Nd",
"Se",
"O"
],
"chemical_system": "Na-Nd-O-Se",
"density": 3.7515766565518702,
"density_atomic": 0.06519593448095265,
"volume": 858.9492649478121,
"volume_molar": 9.23698817716832,
"formula_full": "Na4 Nd4 Se8 O40",
"formula_reduced": "NaNd(SeO5)2",
"formula_anonymous": "ABC2D10",
"energy": -329.20135353,
"energy_per_atom": -5.8785955987500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.72135353,
"band_gap": 0.6589,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9880181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.376000Z",
"spacegroup": 14
},
{
"id": "mp-1106052",
"created_at": "2022-09-04T14:39:43.212222Z",
"structure_string": "Dy2 Al3 Fe14\n1.0\n4.240706 2.448373 4.183703\n-4.240706 2.448373 4.183703\n0.000000 -4.896746 4.183703\nDy Al Fe\n2 3 14\ndirect\n0.658700 0.658700 0.658700 Dy\n0.341300 0.341300 0.341300 Dy\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.294197 0.705803 0.000000 Fe\n0.705803 0.000000 0.294197 Fe\n0.000000 0.294197 0.705803 Fe\n0.294197 0.000000 0.705803 Fe\n0.000000 0.705803 0.294197 Fe\n0.705803 0.294197 0.000000 Fe\n0.342054 0.342054 0.836226 Fe\n0.342054 0.836226 0.342054 Fe\n0.836226 0.342054 0.342054 Fe\n0.657946 0.657946 0.163774 Fe\n0.657946 0.163774 0.657946 Fe\n0.163774 0.657946 0.657946 Fe\n0.907909 0.907909 0.907909 Fe\n0.092091 0.092091 0.092091 Fe\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Dy",
"Al",
"Fe"
],
"chemical_system": "Al-Dy-Fe",
"density": 7.567549910322337,
"density_atomic": 0.07289970280375767,
"volume": 260.6320639076821,
"volume_molar": 8.260857765375668,
"formula_full": "Dy2 Al3 Fe14",
"formula_reduced": "Dy2Al3Fe14",
"formula_anonymous": "A2B3C14",
"energy": -141.19277281,
"energy_per_atom": -7.4311985689473685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.19277281,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.5550119,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.947000Z",
"spacegroup": 166
},
{
"id": "mp-754781",
"created_at": "2022-09-04T14:39:43.472909Z",
"structure_string": "Ga6 N2 O6\n1.0\n5.195583 -2.956950 0.000000\n5.195583 2.956950 0.000000\n3.512701 0.000000 4.837207\nGa N O\n6 2 6\ndirect\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.137169 0.137169 0.137169 Ga\n0.500000 0.500000 0.000000 Ga\n0.862831 0.862831 0.862831 Ga\n0.000000 0.500000 0.500000 Ga\n0.732707 0.732707 0.732707 N\n0.267293 0.267293 0.267293 N\n0.740445 0.740445 0.260747 O\n0.740445 0.260747 0.740445 O\n0.260747 0.740445 0.740445 O\n0.739253 0.259555 0.259555 O\n0.259555 0.259555 0.739253 O\n0.259555 0.739253 0.259555 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ga",
"N",
"O"
],
"chemical_system": "Ga-N-O",
"density": 6.059322164453113,
"density_atomic": 0.09419440328879106,
"volume": 148.6287880297658,
"volume_molar": 6.393310589310377,
"formula_full": "Ga6 N2 O6",
"formula_reduced": "Ga3NO3",
"formula_anonymous": "AB3C3",
"energy": -89.17596044999999,
"energy_per_atom": -6.369711460714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.33196045,
"band_gap": 1.6791,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.087000Z",
"spacegroup": 166
},
{
"id": "mp-1190730",
"created_at": "2022-09-04T14:39:43.222184Z",
"structure_string": "Nd6 Al2 Co2 S14\n1.0\n4.990706 -8.644156 0.000000\n4.990706 8.644156 0.000000\n0.000000 0.000000 6.022088\nNd Al Co S\n6 2 2 14\ndirect\n0.858377 0.229720 0.259126 Nd\n0.770280 0.628657 0.259126 Nd\n0.371343 0.141623 0.259126 Nd\n0.141623 0.770280 0.759126 Nd\n0.229720 0.371343 0.759126 Nd\n0.628657 0.858377 0.759126 Nd\n0.666667 0.333333 0.835233 Al\n0.333333 0.666667 0.335233 Al\n0.000000 0.000000 0.472291 Co\n0.000000 0.000000 0.972291 Co\n0.915524 0.134877 0.712435 S\n0.865123 0.780646 0.712435 S\n0.219354 0.084476 0.712435 S\n0.084476 0.865123 0.212435 S\n0.134877 0.219354 0.212435 S\n0.780646 0.915524 0.212435 S\n0.579450 0.096584 0.982500 S\n0.903416 0.482866 0.982500 S\n0.517134 0.420550 0.982500 S\n0.420550 0.903416 0.482500 S\n0.096584 0.517134 0.482500 S\n0.482866 0.579450 0.482500 S\n0.666667 0.333333 0.466428 S\n0.333333 0.666667 0.966428 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Nd",
"Al",
"Co",
"S"
],
"chemical_system": "Al-Co-Nd-S",
"density": 4.749656316078866,
"density_atomic": 0.046190170574707666,
"volume": 519.5910667007078,
"volume_molar": 13.037710588792544,
"formula_full": "Nd6 Al2 Co2 S14",
"formula_reduced": "Nd3AlCoS7",
"formula_anonymous": "ABC3D7",
"energy": -152.47407898,
"energy_per_atom": -6.353086624166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.43207898,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9997683,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.113000Z",
"spacegroup": 173
},
{
"id": "mp-556079",
"created_at": "2022-09-04T14:39:43.231589Z",
"structure_string": "Eu4 I12 O36\n1.0\n6.070725 0.000000 0.000000\n0.000000 8.947526 0.000000\n0.000000 7.139995 15.432580\nEu I O\n4 12 36\ndirect\n0.269709 0.140266 0.399509 Eu\n0.230291 0.140266 0.899509 Eu\n0.769709 0.859734 0.100491 Eu\n0.730291 0.859734 0.600491 Eu\n0.361871 0.643713 0.521917 I\n0.909259 0.418002 0.697908 I\n0.409259 0.581998 0.802092 I\n0.812728 0.930748 0.352190 I\n0.590741 0.418002 0.197908 I\n0.312728 0.069252 0.147810 I\n0.138129 0.643713 0.021917 I\n0.638129 0.356287 0.478083 I\n0.687272 0.930748 0.852190 I\n0.090741 0.581998 0.302092 I\n0.861871 0.356287 0.978083 I\n0.187272 0.069252 0.647810 I\n0.391064 0.868229 0.490308 O\n0.100389 0.097963 0.539163 O\n0.394692 0.906075 0.670831 O\n0.181515 0.343884 0.744313 O\n0.002185 0.366986 0.366233 O\n0.530150 0.601555 0.618439 O\n0.087762 0.660665 0.385399 O\n0.919601 0.644842 0.945070 O\n0.912238 0.339335 0.614601 O\n0.399611 0.097963 0.039163 O\n0.051476 0.061079 0.300456 O\n0.580399 0.644842 0.445070 O\n0.318485 0.343884 0.244313 O\n0.448524 0.061079 0.800456 O\n0.030150 0.398445 0.881561 O\n0.105308 0.906075 0.170831 O\n0.997815 0.633014 0.633767 O\n0.894692 0.093925 0.829169 O\n0.108936 0.868229 0.990308 O\n0.502185 0.633014 0.133767 O\n0.412238 0.660665 0.885399 O\n0.551476 0.938921 0.199544 O\n0.818485 0.656116 0.255687 O\n0.600389 0.902037 0.960837 O\n0.969850 0.601555 0.118439 O\n0.080399 0.355158 0.054930 O\n0.587762 0.339335 0.114601 O\n0.605308 0.093925 0.329169 O\n0.948524 0.938921 0.699544 O\n0.497815 0.366986 0.866233 O\n0.419601 0.355158 0.554930 O\n0.891064 0.131771 0.009692 O\n0.681515 0.656116 0.755687 O\n0.899611 0.902037 0.460837 O\n0.608936 0.131771 0.509692 O\n0.469850 0.398445 0.381561 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Eu",
"I",
"O"
],
"chemical_system": "Eu-I-O",
"density": 5.36173364027853,
"density_atomic": 0.06203278472195979,
"volume": 838.2664140111035,
"volume_molar": 9.707996806837118,
"formula_full": "Eu4 I12 O36",
"formula_reduced": "Eu(IO3)3",
"formula_anonymous": "AB3C9",
"energy": -306.40412428,
"energy_per_atom": -5.892387005384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.67212428,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.058664,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.769000Z",
"spacegroup": 14
}
]
}