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=total_magnetization&page=11513",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=11511",
"results": [
{
"id": "mp-1213507",
"created_at": "2022-09-04T14:46:56.801558Z",
"structure_string": "Na2 P2 H24 W24 O80\n1.0\n14.462998 0.194325 -0.826273\n-5.837709 11.441151 -6.904507\n-0.015375 -0.079316 14.551919\nNa P H W O\n2 2 24 24 80\ndirect\n0.839582 0.204307 0.293868 Na\n0.160418 0.795693 0.706132 Na\n0.286083 0.064760 0.270486 P\n0.713917 0.935240 0.729514 P\n0.253824 0.224893 0.900915 H\n0.746176 0.775107 0.099085 H\n0.774503 0.578564 0.017807 H\n0.225497 0.421436 0.982193 H\n0.541835 0.695198 0.045812 H\n0.458165 0.304802 0.954188 H\n0.036230 0.394868 0.437451 H\n0.963770 0.605132 0.562549 H\n0.859155 0.358799 0.235909 H\n0.140845 0.641201 0.764091 H\n0.041510 0.613664 0.373024 H\n0.958490 0.386336 0.626976 H\n0.060172 0.542627 0.107278 H\n0.939828 0.457373 0.892722 H\n0.219644 0.409182 0.783443 H\n0.780356 0.590818 0.216557 H\n0.133831 0.459702 0.298960 H\n0.866169 0.540298 0.701040 H\n0.569048 0.499341 0.191783 H\n0.430952 0.500659 0.808217 H\n0.849379 0.128499 0.415934 H\n0.150621 0.871501 0.584066 H\n0.234229 0.672302 0.550930 H\n0.765771 0.327698 0.449070 H\n0.287633 0.861164 0.348169 W\n0.712367 0.138836 0.651831 W\n0.056828 0.833409 0.046262 W\n0.943172 0.166591 0.953738 W\n0.511842 0.018318 0.308729 W\n0.488158 0.981682 0.691271 W\n0.285072 0.145041 0.549675 W\n0.714928 0.854959 0.450325 W\n0.050254 0.903616 0.310985 W\n0.949746 0.096384 0.689015 W\n0.286272 0.337144 0.469250 W\n0.713728 0.662856 0.530750 W\n0.513992 0.223247 0.219897 W\n0.486008 0.776753 0.780103 W\n0.053983 0.095884 0.230810 W\n0.946017 0.904116 0.769190 W\n0.507332 0.301129 0.505648 W\n0.492668 0.698871 0.494352 W\n0.297165 0.794389 0.085242 W\n0.702835 0.205611 0.914758 W\n0.293523 0.263122 0.184014 W\n0.706477 0.736878 0.815986 W\n0.296683 0.001221 0.000813 W\n0.703317 0.998779 0.999187 W\n0.711998 0.334990 0.022119 O\n0.288002 0.665010 0.977881 O\n0.323443 0.165687 0.391145 O\n0.676557 0.834313 0.608855 O\n0.323630 0.893166 0.026054 O\n0.676370 0.106834 0.973946 O\n0.636258 0.297127 0.215831 O\n0.363742 0.702873 0.784169 O\n0.148247 0.840823 0.307833 O\n0.851753 0.159177 0.692167 O\n0.266524 0.460132 0.539688 O\n0.733476 0.539868 0.460312 O\n0.045865 0.171117 0.651079 O\n0.954135 0.828883 0.348921 O\n0.372308 0.598159 0.402305 O\n0.627692 0.401841 0.597695 O\n0.998788 0.003105 0.294107 O\n0.001212 0.996895 0.705893 O\n0.147990 0.219821 0.373172 O\n0.852010 0.780179 0.626828 O\n0.269995 0.754646 0.194483 O\n0.730005 0.245354 0.805517 O\n0.527817 0.104779 0.237409 O\n0.472183 0.895221 0.762591 O\n0.431900 0.246824 0.591097 O\n0.568100 0.753176 0.408903 O\n0.315266 0.337006 0.340307 O\n0.684734 0.662994 0.659693 O\n0.441179 0.308336 0.206923 O\n0.558821 0.691664 0.793077 O\n0.261475 0.273957 0.562482 O\n0.738525 0.726043 0.437518 O\n0.563677 0.073245 0.633492 O\n0.436323 0.926755 0.366508 O\n0.271400 0.155125 0.671063 O\n0.728600 0.844875 0.328937 O\n0.156137 0.776510 0.058359 O\n0.843863 0.223490 0.941641 O\n0.443417 0.875490 0.163986 O\n0.556583 0.124510 0.836014 O\n0.327198 0.113180 0.198957 O\n0.672802 0.886820 0.801043 O\n0.433219 0.395622 0.530496 O\n0.566781 0.604378 0.469504 O\n0.166390 0.003993 0.231988 O\n0.833610 0.996007 0.768012 O\n0.034012 0.282462 0.076212 O\n0.965988 0.717538 0.923788 O\n0.312046 0.010163 0.474794 O\n0.687954 0.989837 0.525206 O\n0.152245 0.169749 0.174447 O\n0.847755 0.830251 0.825553 O\n0.157025 0.922166 0.000720 O\n0.842975 0.077834 0.999280 O\n0.146215 0.038505 0.449123 O\n0.853785 0.961495 0.550877 O\n0.443241 0.106089 0.064931 O\n0.556759 0.893911 0.935069 O\n0.635149 0.030477 0.337436 O\n0.364851 0.969523 0.662564 O\n0.524226 0.301761 0.374466 O\n0.475774 0.698239 0.625534 O\n0.717189 0.061519 0.139420 O\n0.282811 0.938481 0.860580 O\n0.996978 0.050424 0.909256 O\n0.003022 0.949576 0.090744 O\n0.998976 0.199336 0.848475 O\n0.001024 0.800664 0.151525 O\n0.959489 0.144276 0.229043 O\n0.040511 0.855724 0.770957 O\n0.520122 0.156538 0.435314 O\n0.479878 0.843462 0.564686 O\n0.674405 0.024837 0.742354 O\n0.325595 0.975163 0.257646 O\n0.273109 0.136091 0.036810 O\n0.726891 0.863909 0.963190 O\n0.269283 0.771353 0.398363 O\n0.730717 0.228647 0.601637 O\n0.282017 0.361652 0.155910 O\n0.717983 0.638348 0.844090 O\n",
"nsites": 132,
"nelements": 5,
"elements": [
"Na",
"P",
"H",
"W",
"O"
],
"chemical_system": "H-Na-O-P-W",
"density": 4.00298904879549,
"density_atomic": 0.054634974768769703,
"volume": 2416.034793804892,
"volume_molar": 11.02250121920503,
"formula_full": "Na2 P2 H24 W24 O80",
"formula_reduced": "NaPH12(W3O10)4",
"formula_anonymous": "ABC12D12E40",
"energy": -973.12623716,
"energy_per_atom": -7.372168463333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -811.65423716,
"band_gap": 0.008,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.5513981,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.430000Z",
"spacegroup": 2
},
{
"id": "mp-1190849",
"created_at": "2022-09-04T14:47:36.441591Z",
"structure_string": "Sm2 Co17 N3\n1.0\n4.756442 -4.259053 0.000000\n4.756442 4.259053 0.000000\n0.942766 0.000000 6.314623\nSm Co N\n2 17 3\ndirect\n0.657718 0.657718 0.657718 Sm\n0.342282 0.342282 0.342282 Sm\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.719396 0.280604 0.000000 Co\n0.000000 0.719396 0.280604 Co\n0.280604 0.000000 0.719396 Co\n0.000000 0.280604 0.719396 Co\n0.719396 0.000000 0.280604 Co\n0.280604 0.719396 0.000000 Co\n0.343534 0.343534 0.864608 Co\n0.864608 0.343534 0.343534 Co\n0.343534 0.864608 0.343534 Co\n0.656466 0.656466 0.135392 Co\n0.135392 0.656466 0.656466 Co\n0.656466 0.135392 0.656466 Co\n0.903949 0.903949 0.903949 Co\n0.096051 0.096051 0.096051 Co\n0.500000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sm",
"Co",
"N"
],
"chemical_system": "Co-N-Sm",
"density": 8.727120203208875,
"density_atomic": 0.0859904077326095,
"volume": 255.842489646169,
"volume_molar": 7.003270386536693,
"formula_full": "Sm2 Co17 N3",
"formula_reduced": "Sm2Co17N3",
"formula_anonymous": "A2B3C17",
"energy": -159.46723093,
"energy_per_atom": -7.248510496818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.38423093,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.5622179,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.116000Z",
"spacegroup": 166
},
{
"id": "mp-1075928",
"created_at": "2022-09-04T14:43:21.956433Z",
"structure_string": "Sr4 Ca4 Co8 O24\n1.0\n7.659349 0.000000 0.000000\n0.000000 7.659349 0.000000\n0.000000 0.000000 7.657479\nSr Ca Co O\n4 4 8 24\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.749988 0.250012 0.750714 Co\n0.250012 0.250012 0.750714 Co\n0.749988 0.250012 0.249286 Co\n0.250012 0.250012 0.249286 Co\n0.749988 0.749988 0.750714 Co\n0.250012 0.749988 0.750714 Co\n0.749988 0.749988 0.249286 Co\n0.250012 0.749988 0.249286 Co\n0.749989 0.000000 0.752795 O\n0.250011 0.000000 0.752795 O\n0.749989 0.000000 0.247205 O\n0.250011 0.000000 0.247205 O\n0.749972 0.500000 0.750095 O\n0.250028 0.500000 0.750095 O\n0.749972 0.500000 0.249905 O\n0.250028 0.500000 0.249905 O\n0.748630 0.251370 0.500000 O\n0.251370 0.251370 0.500000 O\n0.751328 0.248672 0.000000 O\n0.248672 0.248672 0.000000 O\n0.748630 0.748630 0.500000 O\n0.251370 0.748630 0.500000 O\n0.751328 0.751328 0.000000 O\n0.248672 0.751328 0.000000 O\n0.500000 0.250028 0.750095 O\n0.000000 0.250011 0.752795 O\n0.500000 0.250028 0.249905 O\n0.000000 0.250011 0.247205 O\n0.500000 0.749972 0.750095 O\n0.000000 0.749989 0.752795 O\n0.500000 0.749972 0.249905 O\n0.000000 0.749989 0.247205 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Co",
"O"
],
"chemical_system": "Ca-Co-O-Sr",
"density": 5.050188240497346,
"density_atomic": 0.08904108829143362,
"volume": 449.23080756918694,
"volume_molar": 6.763327892275292,
"formula_full": "Sr4 Ca4 Co8 O24",
"formula_reduced": "SrCa(CoO3)2",
"formula_anonymous": "ABC2D6",
"energy": -267.83468731,
"energy_per_atom": -6.69586718275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.24268731,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.5622881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.156000Z",
"spacegroup": 123
},
{
"id": "mp-1247664",
"created_at": "2022-09-04T14:46:34.907656Z",
"structure_string": "Sr3 Ca5 Mn8 O24\n1.0\n7.667348 0.000000 0.000000\n0.000000 7.667378 0.000000\n0.000000 0.000000 7.667348\nSr Ca Mn O\n3 5 8 24\ndirect\n0.250000 0.250000 0.250000 Sr\n0.250000 0.250000 0.750000 Sr\n0.750000 0.250000 0.250000 Sr\n0.250000 0.750000 0.250000 Ca\n0.250000 0.750000 0.750000 Ca\n0.750000 0.250000 0.750000 Ca\n0.750000 0.750000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.999561 0.998726 0.999561 Mn\n0.999561 0.998726 0.500439 Mn\n0.999561 0.501274 0.999561 Mn\n0.999561 0.501274 0.500439 Mn\n0.500439 0.998726 0.999561 Mn\n0.500439 0.998726 0.500439 Mn\n0.500439 0.501274 0.999561 Mn\n0.500439 0.501274 0.500439 Mn\n0.999831 0.995710 0.250000 O\n0.997975 0.997672 0.750000 O\n0.999831 0.504290 0.250000 O\n0.997975 0.502328 0.750000 O\n0.500169 0.995710 0.250000 O\n0.502025 0.997672 0.750000 O\n0.500169 0.504290 0.250000 O\n0.502025 0.502328 0.750000 O\n0.250000 0.995710 0.999831 O\n0.250000 0.995710 0.500169 O\n0.250000 0.504290 0.999831 O\n0.250000 0.504290 0.500169 O\n0.750000 0.997672 0.997975 O\n0.750000 0.997672 0.502025 O\n0.750000 0.502328 0.997975 O\n0.750000 0.502328 0.502025 O\n0.997909 0.250000 0.997909 O\n0.997909 0.250000 0.502091 O\n0.999860 0.750000 0.999860 O\n0.999860 0.750000 0.500140 O\n0.502091 0.250000 0.997909 O\n0.502091 0.250000 0.502091 O\n0.500140 0.750000 0.999860 O\n0.500140 0.750000 0.500140 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.740265435292385,
"density_atomic": 0.08874068293008788,
"volume": 450.7515457314318,
"volume_molar": 6.786223140455649,
"formula_full": "Sr3 Ca5 Mn8 O24",
"formula_reduced": "Sr3Ca5Mn8O24",
"formula_anonymous": "A3B5C8D24",
"energy": -304.31266496,
"energy_per_atom": -7.607816624,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.48066496,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.6282178,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.421000Z",
"spacegroup": 123
},
{
"id": "mp-1225179",
"created_at": "2022-09-04T14:40:13.056683Z",
"structure_string": "Fe12 Ge3 As2\n1.0\n5.693325 -3.423048 0.000000\n5.693325 3.423048 0.000000\n3.635255 0.000000 5.560228\nFe Ge As\n12 3 2\ndirect\n0.024001 0.725465 0.496316 Fe\n0.496316 0.024001 0.725465 Fe\n0.725465 0.496316 0.024001 Fe\n0.503684 0.274535 0.975999 Fe\n0.975999 0.503684 0.274535 Fe\n0.274535 0.975999 0.503684 Fe\n0.114871 0.114871 0.114871 Fe\n0.885129 0.885129 0.885129 Fe\n0.500000 0.500000 0.500000 Fe\n0.239672 0.760328 0.000000 Fe\n0.000000 0.239672 0.760328 Fe\n0.760328 0.000000 0.239672 Fe\n0.500000 0.847198 0.152802 Ge\n0.152802 0.500000 0.847198 Ge\n0.847198 0.152802 0.500000 Ge\n0.645548 0.645548 0.645548 As\n0.354452 0.354452 0.354452 As\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Fe",
"Ge",
"As"
],
"chemical_system": "As-Fe-Ge",
"density": 7.952512991518098,
"density_atomic": 0.07844176557143423,
"volume": 216.7212820384401,
"volume_molar": 7.677212153665565,
"formula_full": "Fe12 Ge3 As2",
"formula_reduced": "Fe12Ge3As2",
"formula_anonymous": "A2B3C12",
"energy": -125.73520579,
"energy_per_atom": -7.396188575882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.73520579,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.6301511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.174000Z",
"spacegroup": 155
},
{
"id": "mp-1245948",
"created_at": "2022-09-04T14:41:26.168171Z",
"structure_string": "Ca12 Mn48 N48\n1.0\n10.630268 0.000000 0.000000\n0.000000 10.630268 0.000000\n-0.000000 0.000000 10.630268\nCa Mn N\n12 48 48\ndirect\n0.281653 0.718347 0.218347 Ca\n0.718347 0.218347 0.281653 Ca\n0.218347 0.281653 0.718347 Ca\n0.781653 0.781653 0.781653 Ca\n0.718347 0.281653 0.781653 Ca\n0.281653 0.781653 0.718347 Ca\n0.781653 0.718347 0.281653 Ca\n0.218347 0.218347 0.218347 Ca\n0.500000 -0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n-0.000000 -0.000000 0.500000 Ca\n-0.000000 0.500000 -0.000000 Ca\n0.395061 0.724209 0.966064 Mn\n0.604939 0.224209 0.533936 Mn\n0.104939 0.275791 0.466064 Mn\n0.895061 0.775791 0.033936 Mn\n0.966064 0.395061 0.724209 Mn\n0.533936 0.604939 0.224209 Mn\n0.466064 0.104939 0.275791 Mn\n0.033936 0.895061 0.775791 Mn\n0.724209 0.966064 0.395061 Mn\n0.224209 0.533936 0.604939 Mn\n0.275791 0.466064 0.104939 Mn\n0.775791 0.033936 0.895061 Mn\n0.604939 0.275791 0.033936 Mn\n0.395061 0.775791 0.466064 Mn\n0.895061 0.724209 0.533936 Mn\n0.104939 0.224209 0.966064 Mn\n0.033936 0.604939 0.275791 Mn\n0.466064 0.395061 0.775791 Mn\n0.533936 0.895061 0.724209 Mn\n0.966064 0.104939 0.224209 Mn\n0.275791 0.033936 0.604939 Mn\n0.775791 0.466064 0.395061 Mn\n0.724209 0.533936 0.895061 Mn\n0.224209 0.966064 0.104939 Mn\n0.259066 0.980752 0.362520 Mn\n0.740934 0.480752 0.137480 Mn\n0.240934 0.019248 0.862520 Mn\n0.759066 0.519248 0.637480 Mn\n0.362520 0.259066 0.980752 Mn\n0.137480 0.740934 0.480752 Mn\n0.862520 0.240934 0.019248 Mn\n0.637480 0.759066 0.519248 Mn\n0.980752 0.362520 0.259066 Mn\n0.480752 0.137480 0.740934 Mn\n0.019248 0.862520 0.240934 Mn\n0.519248 0.637480 0.759066 Mn\n0.740934 0.019248 0.637480 Mn\n0.259066 0.519248 0.862520 Mn\n0.759066 0.980752 0.137480 Mn\n0.240934 0.480752 0.362520 Mn\n0.637480 0.740934 0.019248 Mn\n0.862520 0.259066 0.519248 Mn\n0.137480 0.759066 0.980752 Mn\n0.362520 0.240934 0.480752 Mn\n0.019248 0.637480 0.740934 Mn\n0.519248 0.862520 0.259066 Mn\n0.980752 0.137480 0.759066 Mn\n0.480752 0.362520 0.240934 Mn\n0.489906 0.750012 0.118258 N\n0.510094 0.250012 0.381742 N\n0.010094 0.249988 0.618258 N\n0.989906 0.749988 0.881742 N\n0.118258 0.489906 0.750012 N\n0.381742 0.510094 0.250012 N\n0.618258 0.010094 0.249988 N\n0.881742 0.989906 0.749988 N\n0.750012 0.118258 0.489906 N\n0.250012 0.381742 0.510094 N\n0.249988 0.618258 0.010094 N\n0.749988 0.881742 0.989906 N\n0.510094 0.249988 0.881742 N\n0.489906 0.749988 0.618258 N\n0.989906 0.750012 0.381742 N\n0.010094 0.250012 0.118258 N\n0.881742 0.510094 0.249988 N\n0.618258 0.489906 0.749988 N\n0.381742 0.989906 0.750012 N\n0.118258 0.010094 0.250012 N\n0.249988 0.881742 0.510094 N\n0.749988 0.618258 0.489906 N\n0.750012 0.381742 0.989906 N\n0.250012 0.118258 0.010094 N\n0.042029 0.723503 0.132076 N\n0.957971 0.223503 0.367924 N\n0.457971 0.276497 0.632076 N\n0.542029 0.776497 0.867924 N\n0.132076 0.042029 0.723503 N\n0.367924 0.957971 0.223503 N\n0.632076 0.457971 0.276497 N\n0.867924 0.542029 0.776497 N\n0.723503 0.132076 0.042029 N\n0.223503 0.367924 0.957971 N\n0.276497 0.632076 0.457971 N\n0.776497 0.867924 0.542029 N\n0.957971 0.276497 0.867924 N\n0.042029 0.776497 0.632076 N\n0.542029 0.723503 0.367924 N\n0.457971 0.223503 0.132076 N\n0.867924 0.957971 0.276497 N\n0.632076 0.042029 0.776497 N\n0.367924 0.542029 0.723503 N\n0.132076 0.457971 0.223503 N\n0.276497 0.867924 0.957971 N\n0.776497 0.632076 0.042029 N\n0.723503 0.367924 0.542029 N\n0.223503 0.132076 0.457971 N\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"N"
],
"chemical_system": "Ca-Mn-N",
"density": 5.2394799302266755,
"density_atomic": 0.08990650481724867,
"volume": 1201.2478987980865,
"volume_molar": 6.698225865015104,
"formula_full": "Ca12 Mn48 N48",
"formula_reduced": "Ca(MnN)4",
"formula_anonymous": "AB4C4",
"energy": -927.76116199,
"energy_per_atom": -8.590381129537038,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -910.43316199,
"band_gap": 0.0376000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.6425313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.324000Z",
"spacegroup": 205
},
{
"id": "mp-570943",
"created_at": "2022-09-04T14:48:16.487777Z",
"structure_string": "La2 Fe10 H14\n1.0\n2.818574 -4.881914 0.000000\n2.818574 4.881914 0.000000\n0.000000 0.000000 8.295883\nLa Fe H\n2 10 14\ndirect\n0.000000 0.000000 0.022163 La\n0.000000 0.000000 0.522163 La\n0.976470 0.488235 0.771983 Fe\n0.333333 0.666667 0.513404 Fe\n0.666667 0.333333 0.489323 Fe\n0.511765 0.488235 0.771983 Fe\n0.666667 0.333333 0.013404 Fe\n0.488235 0.976470 0.271983 Fe\n0.023530 0.511765 0.271983 Fe\n0.333333 0.666667 0.989323 Fe\n0.511765 0.023530 0.771983 Fe\n0.488235 0.511765 0.271983 Fe\n0.859553 0.719107 0.772947 H\n0.859553 0.140447 0.772947 H\n0.140447 0.859553 0.272947 H\n0.333333 0.666667 0.768885 H\n0.006119 0.503060 0.062812 H\n0.719107 0.859553 0.272947 H\n0.503060 0.006119 0.562812 H\n0.993881 0.496940 0.562812 H\n0.140447 0.280893 0.272947 H\n0.666667 0.333333 0.268885 H\n0.496940 0.503060 0.062812 H\n0.496940 0.993881 0.062812 H\n0.503060 0.496940 0.562812 H\n0.280893 0.140447 0.772947 H\n",
"nsites": 26,
"nelements": 3,
"elements": [
"La",
"Fe",
"H"
],
"chemical_system": "Fe-H-La",
"density": 6.185088529864536,
"density_atomic": 0.11388359490771371,
"volume": 228.30329531719877,
"volume_molar": 5.287979155276999,
"formula_full": "La2 Fe10 H14",
"formula_reduced": "LaFe5H7",
"formula_anonymous": "AB5C7",
"energy": -146.73509179,
"energy_per_atom": -5.643657376538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.22909179,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.6432286,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.002000Z",
"spacegroup": 186
},
{
"id": "mp-1076213",
"created_at": "2022-09-04T14:46:12.356787Z",
"structure_string": "Sr4 Ca4 Mn8 O24\n1.0\n7.702674 0.000000 0.000000\n0.000000 7.702674 0.000000\n0.000000 0.000000 7.701251\nSr Ca Mn O\n4 4 8 24\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.749965 0.250035 0.750885 Mn\n0.250035 0.250035 0.750885 Mn\n0.749965 0.250035 0.249115 Mn\n0.250035 0.250035 0.249115 Mn\n0.749965 0.749965 0.750885 Mn\n0.250035 0.749965 0.750885 Mn\n0.749965 0.749965 0.249115 Mn\n0.250035 0.749965 0.249115 Mn\n0.749988 0.000000 0.754371 O\n0.250012 0.000000 0.754371 O\n0.749988 0.000000 0.245629 O\n0.250012 0.000000 0.245629 O\n0.750020 0.500000 0.750383 O\n0.249980 0.500000 0.750383 O\n0.750020 0.500000 0.249617 O\n0.249980 0.500000 0.249617 O\n0.747983 0.252017 0.500000 O\n0.252017 0.252017 0.500000 O\n0.751983 0.248017 0.000000 O\n0.248017 0.248017 0.000000 O\n0.747983 0.747983 0.500000 O\n0.252017 0.747983 0.500000 O\n0.751983 0.751983 0.000000 O\n0.248017 0.751983 0.000000 O\n0.500000 0.249980 0.750383 O\n0.000000 0.250012 0.754371 O\n0.500000 0.249980 0.249617 O\n0.000000 0.250012 0.245629 O\n0.500000 0.750020 0.750383 O\n0.000000 0.749988 0.754371 O\n0.500000 0.750020 0.249617 O\n0.000000 0.749988 0.245629 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.849002391065166,
"density_atomic": 0.0875418414700364,
"volume": 456.92436129174985,
"volume_molar": 6.879157050930032,
"formula_full": "Sr4 Ca4 Mn8 O24",
"formula_reduced": "SrCaMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -304.07831241,
"energy_per_atom": -7.601957810250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.24631241,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.6620687,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.679000Z",
"spacegroup": 123
},
{
"id": "mp-1226110",
"created_at": "2022-09-04T14:48:08.435459Z",
"structure_string": "Cr8 Co3 Ni1 S16\n1.0\n6.898935 0.000000 0.000000\n0.000000 6.898935 0.000000\n0.000000 0.000000 9.744333\nCr Co Ni S\n8 3 1 16\ndirect\n0.748905 0.000000 0.624558 Cr\n0.251302 0.500000 0.125442 Cr\n0.251095 0.000000 0.624558 Cr\n0.748698 0.500000 0.125442 Cr\n0.000000 0.251095 0.375442 Cr\n0.500000 0.748698 0.874558 Cr\n0.500000 0.251302 0.874558 Cr\n0.000000 0.748905 0.375442 Cr\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.249654 Co\n0.000000 0.500000 0.750346 Co\n0.500000 0.500000 0.500000 Ni\n0.760981 0.500000 0.369475 S\n0.260397 0.000000 0.869974 S\n0.239019 0.500000 0.369475 S\n0.739603 0.000000 0.869974 S\n0.500000 0.239019 0.630525 S\n0.000000 0.739603 0.130026 S\n0.500000 0.760981 0.630525 S\n0.000000 0.260397 0.130026 S\n0.241641 0.000000 0.379461 S\n0.740964 0.500000 0.878833 S\n0.758359 0.000000 0.379461 S\n0.259036 0.500000 0.878833 S\n0.500000 0.259036 0.121167 S\n0.000000 0.758359 0.620539 S\n0.500000 0.740964 0.121167 S\n0.000000 0.241641 0.620539 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cr",
"Co",
"Ni",
"S"
],
"chemical_system": "Co-Cr-Ni-S",
"density": 4.16939491826579,
"density_atomic": 0.060372868087451216,
"volume": 463.784492720165,
"volume_molar": 9.974912490950103,
"formula_full": "Cr8 Co3 Ni1 S16",
"formula_reduced": "Cr8Co3NiS16",
"formula_anonymous": "AB3C8D16",
"energy": -194.32902404,
"energy_per_atom": -6.940322287142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.28102404,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.6639404,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.148000Z",
"spacegroup": 115
},
{
"id": "mp-1041431",
"created_at": "2022-09-04T14:45:09.979061Z",
"structure_string": "Zn4 Co8 Cu8 O32\n1.0\n6.419295 0.000000 -0.119627\n0.000000 8.286771 0.000000\n-0.126856 0.000000 11.829037\nZn Co Cu O\n4 8 8 32\ndirect\n0.110900 0.158395 0.049128 Zn\n0.889100 0.841605 0.950872 Zn\n0.889100 0.658395 0.450872 Zn\n0.110900 0.341605 0.549128 Zn\n0.103002 0.463216 0.841312 Co\n0.103002 0.036784 0.341312 Co\n0.607232 0.091837 0.132094 Co\n0.896998 0.963216 0.658688 Co\n0.392768 0.908163 0.867906 Co\n0.392768 0.591837 0.367906 Co\n0.607232 0.408163 0.632094 Co\n0.896998 0.536784 0.158688 Co\n0.750597 0.193128 0.879218 Cu\n0.379590 0.059455 0.632452 Cu\n0.620410 0.940545 0.367548 Cu\n0.249403 0.806872 0.120782 Cu\n0.750597 0.306872 0.379218 Cu\n0.379590 0.440545 0.132452 Cu\n0.249403 0.693128 0.620782 Cu\n0.620410 0.559455 0.867548 Cu\n0.023804 0.225977 0.399446 O\n0.654163 0.014545 0.598803 O\n0.190605 0.578733 0.479215 O\n0.809395 0.078733 0.020785 O\n0.023804 0.274023 0.899446 O\n0.976196 0.774023 0.600554 O\n0.095141 0.108079 0.626390 O\n0.511362 0.893949 0.140982 O\n0.511362 0.606051 0.640982 O\n0.326043 0.870251 0.715938 O\n0.673957 0.370251 0.784062 O\n0.488638 0.106051 0.859018 O\n0.904859 0.891921 0.373610 O\n0.875519 0.526428 0.302109 O\n0.406786 0.270301 0.581237 O\n0.406786 0.229699 0.081238 O\n0.124481 0.026428 0.197890 O\n0.488638 0.393949 0.359018 O\n0.124481 0.473572 0.697890 O\n0.809395 0.421267 0.520785 O\n0.654163 0.485455 0.098803 O\n0.673957 0.129749 0.284062 O\n0.976196 0.725977 0.100554 O\n0.095141 0.391921 0.126390 O\n0.190605 0.921267 0.979215 O\n0.593214 0.770301 0.918763 O\n0.345837 0.985455 0.401197 O\n0.345837 0.514545 0.901197 O\n0.904859 0.608079 0.873610 O\n0.593214 0.729699 0.418762 O\n0.326043 0.629749 0.215938 O\n0.875519 0.973572 0.802110 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Zn",
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-O-Zn",
"density": 4.628148797672294,
"density_atomic": 0.08265480087082883,
"volume": 629.1225609661137,
"volume_molar": 7.285893495056958,
"formula_full": "Zn4 Co8 Cu8 O32",
"formula_reduced": "ZnCo2(CuO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -302.51903315000004,
"energy_per_atom": -5.817673714423078,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.43103315,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.6720366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.553000Z",
"spacegroup": 14
},
{
"id": "mp-1212747",
"created_at": "2022-09-04T14:40:12.619609Z",
"structure_string": "Ho4 S6 O40\n1.0\n3.297514 6.725990 0.000000\n-3.297514 6.725990 0.000000\n0.000000 2.950351 18.008914\nHo S O\n4 6 40\ndirect\n0.813112 0.849228 0.894087 Ho\n0.186888 0.150772 0.105913 Ho\n0.150772 0.186888 0.605913 Ho\n0.849228 0.813112 0.394087 Ho\n0.757203 0.811417 0.589966 S\n0.242797 0.188583 0.410034 S\n0.188583 0.242797 0.910034 S\n0.811417 0.757203 0.089966 S\n0.706157 0.293843 0.750000 S\n0.293843 0.706157 0.250000 S\n0.341060 0.270408 0.683990 O\n0.658940 0.729592 0.316010 O\n0.729592 0.658940 0.816010 O\n0.270408 0.341060 0.183990 O\n0.310434 0.378379 0.570641 O\n0.689566 0.621621 0.429359 O\n0.621621 0.689566 0.929359 O\n0.378379 0.310434 0.070641 O\n0.524076 0.882950 0.612710 O\n0.475924 0.117050 0.387290 O\n0.117050 0.475924 0.887290 O\n0.882950 0.524076 0.112710 O\n0.767380 0.908895 0.514354 O\n0.232620 0.091105 0.485646 O\n0.091105 0.232620 0.985646 O\n0.908895 0.767380 0.014354 O\n0.531433 0.390727 0.695088 O\n0.468567 0.609273 0.304912 O\n0.609273 0.468567 0.804912 O\n0.390727 0.531433 0.195088 O\n0.814937 0.886825 0.647590 O\n0.185063 0.113175 0.352410 O\n0.113175 0.185063 0.852410 O\n0.886825 0.814937 0.147590 O\n0.439581 0.090003 0.910898 O\n0.560419 0.909997 0.089102 O\n0.909997 0.560419 0.589102 O\n0.090003 0.439581 0.410898 O\n0.103200 0.886375 0.628265 O\n0.896800 0.113625 0.371735 O\n0.113625 0.896800 0.871735 O\n0.886375 0.103200 0.128265 O\n0.799263 0.134081 0.934813 O\n0.200737 0.865919 0.065187 O\n0.865919 0.200737 0.565187 O\n0.134081 0.799263 0.434813 O\n0.755802 0.080362 0.788641 O\n0.244198 0.919638 0.211359 O\n0.919638 0.244198 0.711359 O\n0.080362 0.755802 0.288641 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Ho",
"S",
"O"
],
"chemical_system": "Ho-O-S",
"density": 3.1015796629346153,
"density_atomic": 0.06259067269509991,
"volume": 798.8410708344152,
"volume_molar": 9.621466746867958,
"formula_full": "Ho4 S6 O40",
"formula_reduced": "Ho2S3O20",
"formula_anonymous": "A2B3C20",
"energy": -297.42705873,
"energy_per_atom": -5.9485411746,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.94705873,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.6958502,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.229000Z",
"spacegroup": 15
},
{
"id": "mp-1219357",
"created_at": "2022-09-04T14:42:57.574133Z",
"structure_string": "Sm2 Co17 N2\n1.0\n4.233271 4.718351 0.000000\n-4.233271 4.718351 0.000000\n0.000000 0.884180 6.315524\nSm Co N\n2 17 2\ndirect\n0.349920 0.349920 0.333059 Sm\n0.650080 0.650080 0.666941 Sm\n0.099360 0.099360 0.090181 Co\n0.900640 0.900640 0.909819 Co\n0.654436 0.654436 0.133675 Co\n0.652818 0.142650 0.660284 Co\n0.142650 0.652818 0.660284 Co\n0.345564 0.345564 0.866325 Co\n0.347182 0.857350 0.339716 Co\n0.857350 0.347182 0.339716 Co\n0.718420 0.281580 0.000000 Co\n0.283001 0.997243 0.716350 Co\n0.002757 0.716999 0.283650 Co\n0.716999 0.002757 0.283650 Co\n0.997243 0.283001 0.716350 Co\n0.281580 0.718420 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Sm",
"Co",
"N"
],
"chemical_system": "Co-N-Sm",
"density": 8.757702109039432,
"density_atomic": 0.08323645827944427,
"volume": 252.29329111407029,
"volume_molar": 7.234979580440897,
"formula_full": "Sm2 Co17 N2",
"formula_reduced": "Sm2Co17N2",
"formula_anonymous": "A2B2C17",
"energy": -150.06677016,
"energy_per_atom": -7.146036674285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.34477016,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.7163599,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.792000Z",
"spacegroup": 12
}
]
}