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_magnetic&page=12141",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=12139",
"results": [
{
"id": "mp-1028653",
"created_at": "2022-09-04T14:39:49.014234Z",
"structure_string": "Te4 Mo1 W3 Se4\n1.0\n1.718933 -2.977280 0.000000\n1.718933 2.977280 0.000000\n0.000000 0.000000 39.157550\nTe Mo W Se\n4 1 3 4\ndirect\n0.333333 0.666667 0.329150 Te\n0.333333 0.666667 0.705259 Te\n0.333333 0.666667 0.234446 Te\n0.333333 0.666667 0.609802 Te\n0.666667 0.333333 0.281795 Mo\n0.333333 0.666667 0.093913 W\n0.333333 0.666667 0.469663 W\n0.666667 0.333333 0.657539 W\n0.666667 0.333333 0.051961 Se\n0.666667 0.333333 0.427694 Se\n0.666667 0.333333 0.135895 Se\n0.666667 0.333333 0.511631 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 6.105680081640026,
"density_atomic": 0.029940366343112878,
"volume": 400.7966990945098,
"volume_molar": 20.113784484087518,
"formula_full": "Te4 Mo1 W3 Se4",
"formula_reduced": "Te4MoW3Se4",
"formula_anonymous": "AB3C4D4",
"energy": -83.90548098,
"energy_per_atom": -6.992123414999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.32948098,
"band_gap": 1.6936,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0108899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.111000Z",
"spacegroup": 156
},
{
"id": "mp-861968",
"created_at": "2022-09-04T14:39:49.020008Z",
"structure_string": "Er2 Cl4\n1.0\n6.840937 0.000000 0.000000\n0.000000 6.840937 0.000000\n0.000000 0.000000 3.437541\nEr Cl\n2 4\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Er\n0.280173 0.280173 0.000000 Cl\n0.719827 0.719827 0.000000 Cl\n0.219827 0.780173 0.500000 Cl\n0.780173 0.219827 0.500000 Cl\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Er",
"Cl"
],
"chemical_system": "Cl-Er",
"density": 4.9167481585326716,
"density_atomic": 0.037296852395255695,
"volume": 160.871484178199,
"volume_molar": 16.146512033187125,
"formula_full": "Er2 Cl4",
"formula_reduced": "ErCl2",
"formula_anonymous": "AB2",
"energy": -29.98376837,
"energy_per_atom": -4.997294728333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.52776837,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0227068,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.292000Z",
"spacegroup": 136
},
{
"id": "mp-1218730",
"created_at": "2022-09-04T14:40:11.033851Z",
"structure_string": "Sr2 Si3 Ni1\n1.0\n2.041313 -3.535657 0.000000\n2.041313 3.535657 0.000000\n0.000000 0.000000 9.330108\nSr Si Ni\n2 3 1\ndirect\n0.333333 0.666667 0.239123 Sr\n0.333333 0.666667 0.760877 Sr\n0.666667 0.333333 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.666667 0.333333 0.000000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sr",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-Sr",
"density": 3.923187754197879,
"density_atomic": 0.04455073317887062,
"volume": 134.67791822662215,
"volume_molar": 13.517489680408136,
"formula_full": "Sr2 Si3 Ni1",
"formula_reduced": "Sr2Si3Ni",
"formula_anonymous": "AB2C3",
"energy": -27.741680350000003,
"energy_per_atom": -4.623613391666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.741680350000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0090881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.891000Z",
"spacegroup": 187
},
{
"id": "mp-581217",
"created_at": "2022-09-04T14:39:49.026365Z",
"structure_string": "Cs16 Nb32 O88\n1.0\n7.606033 0.000000 0.000000\n0.000000 10.701632 0.000000\n0.000000 0.000000 29.483378\nCs Nb O\n16 32 88\ndirect\n0.247543 0.355065 0.576174 Cs\n0.742024 0.876860 0.692816 Cs\n0.257976 0.376860 0.192816 Cs\n0.257976 0.123140 0.307184 Cs\n0.747543 0.644935 0.576174 Cs\n0.742024 0.623140 0.807184 Cs\n0.242024 0.376860 0.807184 Cs\n0.247543 0.144935 0.923826 Cs\n0.747543 0.855065 0.923826 Cs\n0.242024 0.123140 0.692816 Cs\n0.752457 0.855065 0.076174 Cs\n0.752457 0.644935 0.423826 Cs\n0.757976 0.623140 0.192816 Cs\n0.252457 0.144935 0.076174 Cs\n0.252457 0.355065 0.423826 Cs\n0.757976 0.876860 0.307184 Cs\n0.482818 0.010726 0.811662 Nb\n0.257253 0.750000 0.750000 Nb\n0.246314 0.739457 0.375033 Nb\n0.250000 0.730234 0.000000 Nb\n0.982818 0.989274 0.811662 Nb\n0.742747 0.250000 0.250000 Nb\n0.253686 0.760543 0.875033 Nb\n0.517182 0.510726 0.311662 Nb\n0.517182 0.989274 0.188338 Nb\n0.982818 0.510726 0.688338 Nb\n0.482818 0.489274 0.688338 Nb\n0.499013 0.002115 0.561571 Nb\n0.017182 0.010726 0.188338 Nb\n0.750000 0.230234 0.500000 Nb\n0.017182 0.489274 0.311662 Nb\n0.753686 0.260543 0.624967 Nb\n0.250000 0.769766 0.500000 Nb\n0.000987 0.497885 0.061571 Nb\n0.500987 0.502115 0.061571 Nb\n0.246314 0.760543 0.124967 Nb\n0.253686 0.739457 0.624967 Nb\n0.757253 0.250000 0.750000 Nb\n0.753686 0.239457 0.875033 Nb\n0.746314 0.239457 0.124967 Nb\n0.000987 0.002115 0.438429 Nb\n0.999013 0.502115 0.938429 Nb\n0.746314 0.260543 0.375033 Nb\n0.750000 0.269766 0.000000 Nb\n0.499013 0.497885 0.938429 Nb\n0.242747 0.750000 0.250000 Nb\n0.999013 0.997885 0.561571 Nb\n0.500987 0.997885 0.438429 Nb\n0.935581 0.376808 0.363002 O\n0.952428 0.124565 0.499845 O\n0.565228 0.375702 0.733948 O\n0.435249 0.623601 0.636942 O\n0.065228 0.624298 0.733948 O\n0.935249 0.123601 0.863058 O\n0.952428 0.375435 0.000155 O\n0.434912 0.627348 0.733013 O\n0.250409 0.450828 0.053545 O\n0.047572 0.875435 0.500155 O\n0.247740 0.813693 0.315873 O\n0.564751 0.376399 0.363058 O\n0.750409 0.549172 0.053545 O\n0.438213 0.632772 0.100746 O\n0.938213 0.367228 0.100746 O\n0.547572 0.375435 0.999845 O\n0.564419 0.123192 0.863002 O\n0.749591 0.950828 0.553545 O\n0.565088 0.127348 0.233013 O\n0.249591 0.049172 0.553545 O\n0.565088 0.372652 0.266987 O\n0.564751 0.123601 0.136942 O\n0.935581 0.123192 0.136998 O\n0.434912 0.872652 0.766987 O\n0.747953 0.937238 0.814323 O\n0.747740 0.313693 0.184127 O\n0.752047 0.562762 0.314323 O\n0.547572 0.124565 0.500155 O\n0.934912 0.127348 0.766987 O\n0.752260 0.186307 0.684127 O\n0.564419 0.376808 0.636998 O\n0.565228 0.124298 0.766052 O\n0.934912 0.372652 0.733013 O\n0.938213 0.132772 0.399254 O\n0.561787 0.132772 0.600746 O\n0.748858 0.171983 0.051879 O\n0.248858 0.828017 0.051879 O\n0.061787 0.632772 0.899254 O\n0.934772 0.124298 0.233948 O\n0.937554 0.132821 0.600607 O\n0.438213 0.867228 0.399254 O\n0.247953 0.062762 0.814323 O\n0.252047 0.437238 0.314323 O\n0.047572 0.624565 0.999845 O\n0.064751 0.623601 0.363058 O\n0.434772 0.875702 0.233948 O\n0.562446 0.367179 0.100607 O\n0.062446 0.867179 0.399393 O\n0.250409 0.049172 0.446455 O\n0.247740 0.686307 0.184127 O\n0.752260 0.313693 0.815873 O\n0.437554 0.867179 0.600607 O\n0.252260 0.813693 0.684127 O\n0.749591 0.549172 0.946455 O\n0.937554 0.367179 0.899393 O\n0.561787 0.367228 0.899254 O\n0.249591 0.450828 0.946455 O\n0.065228 0.875702 0.766052 O\n0.747953 0.562762 0.685677 O\n0.251142 0.671983 0.551879 O\n0.934772 0.375702 0.266052 O\n0.750409 0.950828 0.446455 O\n0.065088 0.627348 0.266987 O\n0.748858 0.328017 0.448121 O\n0.252260 0.686307 0.815873 O\n0.935249 0.376399 0.636942 O\n0.751142 0.328017 0.551879 O\n0.064751 0.876399 0.136942 O\n0.434772 0.624298 0.266052 O\n0.247953 0.437238 0.685677 O\n0.437554 0.632821 0.899393 O\n0.752047 0.937238 0.185677 O\n0.435581 0.623192 0.363002 O\n0.751142 0.171983 0.948121 O\n0.252047 0.062762 0.185677 O\n0.062446 0.632821 0.100607 O\n0.452428 0.624565 0.000155 O\n0.064419 0.876808 0.863002 O\n0.064419 0.623192 0.636998 O\n0.452428 0.875435 0.499845 O\n0.251142 0.828017 0.948121 O\n0.435581 0.876808 0.136998 O\n0.248858 0.671983 0.448121 O\n0.061787 0.867228 0.600746 O\n0.435249 0.876399 0.863058 O\n0.747740 0.186307 0.315873 O\n0.065088 0.872652 0.233013 O\n0.562446 0.132821 0.399393 O\n",
"nsites": 136,
"nelements": 3,
"elements": [
"Cs",
"Nb",
"O"
],
"chemical_system": "Cs-Nb-O",
"density": 4.502707310167929,
"density_atomic": 0.05667003095550992,
"volume": 2399.8575209314754,
"volume_molar": 10.626676319848523,
"formula_full": "Cs16 Nb32 O88",
"formula_reduced": "Cs2Nb4O11",
"formula_anonymous": "A2B4C11",
"energy": -1175.18361426,
"energy_per_atom": -8.641055987205883,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1114.72761426,
"band_gap": 2.9082,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0801101,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.217000Z",
"spacegroup": 52
},
{
"id": "mp-1245081",
"created_at": "2022-09-04T14:39:49.032283Z",
"structure_string": "Al40 O60\n1.0\n10.685397 0.128845 -0.253184\n0.115941 10.538984 -0.582026\n-0.281206 -0.583238 10.064024\nAl O\n40 60\ndirect\n0.345036 0.599663 0.394611 Al\n0.511649 0.963293 0.979138 Al\n0.030997 0.790092 0.527425 Al\n0.096399 0.622148 0.877147 Al\n0.313174 0.159584 0.777984 Al\n0.870650 0.180084 0.730269 Al\n0.089618 0.227271 0.541298 Al\n0.757856 0.025479 0.129746 Al\n0.344394 0.898491 0.232822 Al\n0.124055 0.525930 0.554450 Al\n0.875510 0.476576 0.028495 Al\n0.667306 0.237689 0.964778 Al\n0.742126 0.162320 0.419850 Al\n0.517884 0.801363 0.685259 Al\n0.996602 0.894081 0.831752 Al\n0.916508 0.278337 0.207590 Al\n0.965464 0.410411 0.793695 Al\n0.045911 0.042844 0.193231 Al\n0.473824 0.002322 0.543579 Al\n0.299341 0.093070 0.058308 Al\n0.459135 0.282847 0.393545 Al\n0.732477 0.819396 0.875870 Al\n0.618354 0.647963 0.331136 Al\n0.821915 0.874888 0.325806 Al\n0.261357 0.791768 0.639589 Al\n0.213171 0.021886 0.465896 Al\n0.775923 0.935825 0.611389 Al\n0.441301 0.345533 0.124880 Al\n0.693124 0.408574 0.256036 Al\n0.652627 0.537826 0.792403 Al\n0.248671 0.606589 0.128921 Al\n0.568057 0.527496 0.533088 Al\n0.411881 0.684114 0.918124 Al\n0.209196 0.303879 0.296573 Al\n0.044845 0.136325 0.913963 Al\n0.051833 0.557088 0.281876 Al\n0.401525 0.416097 0.895848 Al\n0.957400 0.753916 0.096810 Al\n0.672765 0.697430 0.088707 Al\n0.587715 0.242330 0.662391 Al\n0.369067 0.980808 0.397891 O\n0.390982 0.054054 0.902612 O\n0.877573 0.852825 0.491363 O\n0.610194 0.651002 0.665491 O\n0.027766 0.494632 0.950860 O\n0.963895 0.289397 0.647189 O\n0.311463 0.223986 0.405342 O\n0.765074 0.342941 0.085868 O\n0.956183 0.885121 0.228608 O\n0.618023 0.552436 0.171751 O\n0.430841 0.992848 0.132981 O\n0.070023 0.096558 0.404002 O\n0.706290 0.206911 0.791379 O\n0.604960 0.408957 0.655671 O\n0.615993 0.909217 0.570005 O\n0.494279 0.539982 0.863016 O\n0.995556 0.753797 0.926489 O\n0.640652 0.089904 0.028814 O\n0.805775 0.461798 0.843104 O\n0.320331 0.248856 0.158027 O\n0.552579 0.314232 0.251965 O\n0.977883 0.049509 0.758144 O\n0.327970 0.722463 0.248445 O\n0.516592 0.311013 0.970083 O\n0.589665 0.892519 0.831436 O\n0.387643 0.893478 0.618970 O\n0.689086 0.518171 0.411301 O\n0.218462 0.497230 0.283680 O\n0.118738 0.371171 0.464918 O\n0.248667 0.655145 0.957903 O\n0.738047 0.020942 0.306391 O\n0.355882 0.476995 0.066887 O\n0.022619 0.625304 0.449918 O\n0.066526 0.529640 0.716494 O\n0.832810 0.864600 0.757636 O\n0.255657 0.629330 0.544362 O\n0.889511 0.116634 0.146014 O\n0.494673 0.672384 0.438908 O\n0.201635 0.164684 0.923921 O\n0.695673 0.668685 0.909767 O\n0.087869 0.662912 0.165779 O\n0.079609 0.227976 0.202758 O\n0.204435 0.124918 0.624503 O\n0.461697 0.138390 0.668594 O\n0.797391 0.099572 0.573237 O\n0.207739 0.989590 0.175449 O\n0.697448 0.772203 0.274268 O\n0.801744 0.288088 0.339037 O\n0.376072 0.744844 0.768737 O\n0.166984 0.863641 0.489004 O\n0.096386 0.800755 0.704163 O\n0.032223 0.993818 0.989996 O\n0.948126 0.444060 0.202913 O\n0.510879 0.774920 0.039105 O\n0.311455 0.329236 0.779946 O\n0.941510 0.266082 0.892081 O\n0.841499 0.636891 0.105197 O\n0.586605 0.198625 0.477138 O\n0.432761 0.450318 0.443811 O\n0.768416 0.868244 0.048822 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 2.999695443948533,
"density_atomic": 0.08858553316960359,
"volume": 1128.8524934262412,
"volume_molar": 6.798108612689799,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -769.24346758,
"energy_per_atom": -7.6924346758,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -728.02346758,
"band_gap": 3.4702,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0084784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.481000Z",
"spacegroup": 1
},
{
"id": "mp-1078889",
"created_at": "2022-09-04T14:39:49.041026Z",
"structure_string": "La2 As4 Ir4\n1.0\n4.332635 0.000000 0.000000\n0.000000 4.332635 0.000000\n0.000000 0.000000 10.151260\nLa As Ir\n2 4 4\ndirect\n0.000000 0.500000 0.245259 La\n0.500000 0.000000 0.754741 La\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.000000 As\n0.000000 0.500000 0.638276 As\n0.500000 0.000000 0.361724 As\n0.000000 0.000000 0.500000 Ir\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.881186 Ir\n0.500000 0.000000 0.118814 Ir\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"As",
"Ir"
],
"chemical_system": "As-Ir-La",
"density": 11.7324270248956,
"density_atomic": 0.052477826727748304,
"volume": 190.5566717135482,
"volume_molar": 11.475590998160976,
"formula_full": "La2 As4 Ir4",
"formula_reduced": "La(AsIr)2",
"formula_anonymous": "AB2C2",
"energy": -71.97972206,
"energy_per_atom": -7.197972206,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.97972206,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063842,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.930000Z",
"spacegroup": 129
},
{
"id": "mp-1227595",
"created_at": "2022-09-04T14:39:49.057668Z",
"structure_string": "Ca4 Bi6 Au20\n1.0\n23.565752 -2.849231 0.000000\n23.565752 2.849231 0.000000\n23.221264 0.000000 4.922975\nCa Bi Au\n4 6 20\ndirect\n0.050133 0.050133 0.050133 Ca\n0.449892 0.449892 0.449892 Ca\n0.849712 0.849712 0.849712 Ca\n0.249446 0.249446 0.249446 Ca\n0.601466 0.601466 0.601466 Bi\n0.199694 0.199694 0.199694 Bi\n0.800230 0.800230 0.800230 Bi\n0.998973 0.998973 0.998973 Bi\n0.400099 0.400099 0.400099 Bi\n0.650370 0.650370 0.650370 Bi\n0.525351 0.525351 0.025320 Au\n0.925587 0.925587 0.423765 Au\n0.325399 0.325399 0.824195 Au\n0.724951 0.724951 0.225933 Au\n0.125490 0.125490 0.622600 Au\n0.525351 0.025320 0.525351 Au\n0.925587 0.423765 0.925587 Au\n0.325399 0.824195 0.325399 Au\n0.724951 0.225933 0.724951 Au\n0.125490 0.622600 0.125490 Au\n0.724998 0.724998 0.724998 Au\n0.124816 0.124816 0.124816 Au\n0.524855 0.524855 0.524855 Au\n0.924836 0.924836 0.924836 Au\n0.325111 0.325111 0.325111 Au\n0.025320 0.525351 0.525351 Au\n0.423765 0.925587 0.925587 Au\n0.824195 0.325399 0.325399 Au\n0.225933 0.724951 0.724951 Au\n0.622600 0.125490 0.125490 Au\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ca",
"Bi",
"Au"
],
"chemical_system": "Au-Bi-Ca",
"density": 13.446907146436681,
"density_atomic": 0.0453789732103296,
"volume": 661.0991363985096,
"volume_molar": 13.270773519020882,
"formula_full": "Ca4 Bi6 Au20",
"formula_reduced": "Ca2Bi3Au10",
"formula_anonymous": "A2B3C10",
"energy": -107.1411071,
"energy_per_atom": -3.5713702366666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.1411071,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.012051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.324000Z",
"spacegroup": 160
},
{
"id": "mp-758814",
"created_at": "2022-09-04T14:40:14.145944Z",
"structure_string": "Ca4 As8 H24 F72\n1.0\n15.130801 0.000000 0.000000\n0.000000 9.704637 0.000000\n0.000000 3.111630 9.303992\nCa As H F\n4 8 24 72\ndirect\n0.007806 0.297415 0.309473 Ca\n0.492194 0.797415 0.309473 Ca\n0.507806 0.202585 0.690527 Ca\n0.992194 0.702585 0.690527 Ca\n0.677734 0.416128 0.100081 As\n0.822266 0.916128 0.100081 As\n0.350248 0.123103 0.387503 As\n0.149752 0.623103 0.387503 As\n0.850248 0.376897 0.612497 As\n0.649752 0.876897 0.612497 As\n0.177734 0.083872 0.899919 As\n0.322266 0.583872 0.899919 As\n0.519736 0.108962 0.092954 H\n0.947121 0.162050 0.074064 H\n0.147074 0.294158 0.094482 H\n0.980264 0.608962 0.092954 H\n0.552879 0.662050 0.074064 H\n0.352926 0.794158 0.094482 H\n0.600614 0.309646 0.375212 H\n0.840109 0.162969 0.456075 H\n0.487817 0.472769 0.345390 H\n0.987817 0.027231 0.654610 H\n0.340109 0.337031 0.543925 H\n0.899386 0.809646 0.375212 H\n0.100614 0.190354 0.624788 H\n0.659891 0.662969 0.456075 H\n0.012183 0.972769 0.345390 H\n0.512183 0.527231 0.654610 H\n0.159891 0.837031 0.543925 H\n0.399386 0.690354 0.624788 H\n0.647074 0.205842 0.905518 H\n0.447121 0.337950 0.925936 H\n0.019736 0.391038 0.907046 H\n0.852926 0.705842 0.905518 H\n0.052879 0.837950 0.925936 H\n0.480264 0.891038 0.907046 H\n0.624190 0.301220 0.012333 F\n0.961234 0.261385 0.070258 F\n0.545980 0.020288 0.150289 F\n0.778342 0.335728 0.085559 F\n0.776359 0.016829 0.200852 F\n0.311950 0.444898 0.062443 F\n0.875810 0.801220 0.012333 F\n0.568518 0.489450 0.118752 F\n0.285843 0.131030 0.238585 F\n0.131189 0.349513 0.156930 F\n0.050298 0.056474 0.316736 F\n0.538766 0.761385 0.070258 F\n0.652402 0.272519 0.269303 F\n0.954020 0.520288 0.150289 F\n0.436296 0.219262 0.277218 F\n0.721658 0.835728 0.085559 F\n0.723641 0.516829 0.200852 F\n0.188050 0.944898 0.062443 F\n0.879636 0.152239 0.382349 F\n0.931482 0.989450 0.118752 F\n0.214157 0.631030 0.238585 F\n0.368811 0.849513 0.156930 F\n0.306657 0.289036 0.404908 F\n0.449702 0.556474 0.316736 F\n0.847598 0.772519 0.269303 F\n0.269183 0.025063 0.505280 F\n0.063704 0.719262 0.277218 F\n0.099751 0.454238 0.386237 F\n0.419790 0.110070 0.541845 F\n0.620364 0.652239 0.382349 F\n0.060648 0.159887 0.557769 F\n0.560648 0.340113 0.442231 F\n0.919790 0.389930 0.458155 F\n0.599751 0.045762 0.613763 F\n0.193343 0.789036 0.404908 F\n0.769183 0.474937 0.494720 F\n0.230817 0.525063 0.505280 F\n0.806657 0.210964 0.595092 F\n0.400249 0.954238 0.386237 F\n0.080210 0.610070 0.541845 F\n0.439352 0.659887 0.557769 F\n0.939352 0.840113 0.442231 F\n0.379636 0.347761 0.617651 F\n0.580210 0.889930 0.458155 F\n0.900249 0.545762 0.613763 F\n0.936296 0.280738 0.722782 F\n0.730817 0.974937 0.494720 F\n0.152402 0.227481 0.730697 F\n0.550298 0.443526 0.683264 F\n0.693343 0.710964 0.595092 F\n0.631188 0.150487 0.843070 F\n0.785843 0.368970 0.761415 F\n0.068518 0.010550 0.881248 F\n0.120364 0.847761 0.617651 F\n0.811950 0.055102 0.937557 F\n0.276359 0.483171 0.799148 F\n0.278342 0.164272 0.914441 F\n0.563704 0.780738 0.722782 F\n0.045980 0.479712 0.849711 F\n0.347598 0.727481 0.730697 F\n0.461234 0.238615 0.929742 F\n0.949702 0.943526 0.683264 F\n0.868811 0.650487 0.843070 F\n0.714157 0.868970 0.761415 F\n0.431482 0.510550 0.881248 F\n0.124190 0.198780 0.987667 F\n0.688050 0.555102 0.937557 F\n0.223641 0.983171 0.799148 F\n0.221658 0.664272 0.914441 F\n0.454020 0.979712 0.849711 F\n0.038766 0.738615 0.929742 F\n0.375810 0.698780 0.987667 F\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Ca",
"As",
"H",
"F"
],
"chemical_system": "As-Ca-F-H",
"density": 2.6153659371004094,
"density_atomic": 0.07905206378399064,
"volume": 1366.1882413988512,
"volume_molar": 7.617942494778465,
"formula_full": "Ca4 As8 H24 F72",
"formula_reduced": "CaAs2H6F18",
"formula_anonymous": "AB2C6D18",
"energy": -518.19344043,
"energy_per_atom": -4.798087411388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -484.92944043,
"band_gap": 5.005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010485,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.349000Z",
"spacegroup": 14
},
{
"id": "mp-753564",
"created_at": "2022-09-04T14:39:49.093058Z",
"structure_string": "Sn12 O8 F8\n1.0\n5.608706 0.000000 0.000000\n0.000000 6.773762 0.000000\n0.000000 0.000000 15.532710\nSn O F\n12 8 8\ndirect\n0.250000 0.158634 0.035917 Sn\n0.250000 0.664647 0.099249 Sn\n0.750000 0.010435 0.181576 Sn\n0.250000 0.510435 0.318424 Sn\n0.750000 0.164647 0.400751 Sn\n0.750000 0.658634 0.464083 Sn\n0.250000 0.341366 0.535917 Sn\n0.250000 0.835353 0.599249 Sn\n0.750000 0.489565 0.681576 Sn\n0.250000 0.989565 0.818424 Sn\n0.750000 0.335353 0.900751 Sn\n0.750000 0.841366 0.964083 Sn\n0.500755 0.908397 0.081649 O\n0.999245 0.908397 0.081649 O\n0.000755 0.408397 0.418351 O\n0.499245 0.408397 0.418351 O\n0.500755 0.591603 0.581649 O\n0.999245 0.591603 0.581649 O\n0.000755 0.091603 0.918351 O\n0.499245 0.091603 0.918351 O\n0.750000 0.353079 0.036132 F\n0.250000 0.236555 0.258145 F\n0.750000 0.736555 0.241855 F\n0.250000 0.853079 0.463868 F\n0.750000 0.146921 0.536132 F\n0.250000 0.263445 0.758145 F\n0.750000 0.763445 0.741855 F\n0.250000 0.646921 0.963868 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sn",
"O",
"F"
],
"chemical_system": "F-O-Sn",
"density": 4.796305948036705,
"density_atomic": 0.04744803031381217,
"volume": 590.1193329799651,
"volume_molar": 12.692077458580927,
"formula_full": "Sn12 O8 F8",
"formula_reduced": "Sn3(OF)2",
"formula_anonymous": "A2B2C3",
"energy": -158.54869675,
"energy_per_atom": -5.662453455357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.35669675,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004428,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.235000Z",
"spacegroup": 62
},
{
"id": "mp-1031550",
"created_at": "2022-09-04T14:39:49.126478Z",
"structure_string": "Mg6 Sn1 C1 O8\n1.0\n8.713347 0.000000 0.000000\n0.000000 4.377704 0.000000\n0.000000 0.000000 4.377704\nMg Sn C O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.254839 0.000000 0.500000 Mg\n0.745161 0.000000 0.500000 Mg\n0.254839 0.500000 0.000000 Mg\n0.745161 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Sn\n0.000000 0.500000 0.500000 C\n0.261824 0.000000 0.000000 O\n0.738176 0.000000 0.000000 O\n0.260926 0.500000 0.500000 O\n0.739074 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Sn",
"C",
"O"
],
"chemical_system": "C-Mg-O-Sn",
"density": 4.022898778624215,
"density_atomic": 0.09581691557464013,
"volume": 166.9851289205423,
"volume_molar": 6.285049694914079,
"formula_full": "Mg6 Sn1 C1 O8",
"formula_reduced": "Mg6SnCO8",
"formula_anonymous": "ABC6D8",
"energy": -95.87562388,
"energy_per_atom": -5.9922264925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.37962388,
"band_gap": 0.3040000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2190722,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.447000Z",
"spacegroup": 123
},
{
"id": "mp-17841",
"created_at": "2022-09-04T14:39:49.184824Z",
"structure_string": "Mg8 Nb4 O18\n1.0\n2.612729 -4.525380 0.000000\n2.612729 4.525380 0.000000\n0.000000 0.000000 14.198958\nMg Nb O\n8 4 18\ndirect\n0.666667 0.333333 0.516594 Mg\n0.333333 0.666667 0.983406 Mg\n0.333333 0.666667 0.483406 Mg\n0.666667 0.333333 0.016594 Mg\n0.666667 0.333333 0.307807 Mg\n0.333333 0.666667 0.192193 Mg\n0.333333 0.666667 0.692193 Mg\n0.666667 0.333333 0.807807 Mg\n0.000000 0.000000 0.358009 Nb\n0.000000 0.000000 0.141991 Nb\n0.000000 0.000000 0.641991 Nb\n0.000000 0.000000 0.858009 Nb\n0.347567 0.028990 0.915584 O\n0.971010 0.318576 0.915584 O\n0.681424 0.652433 0.915584 O\n0.318576 0.971010 0.584416 O\n0.652433 0.681424 0.584416 O\n0.028990 0.347567 0.584416 O\n0.652433 0.971010 0.084416 O\n0.028990 0.681424 0.084416 O\n0.318576 0.347567 0.084416 O\n0.681424 0.028990 0.415584 O\n0.347567 0.318576 0.415584 O\n0.971010 0.652433 0.415584 O\n0.290196 0.000000 0.250000 O\n0.000000 0.290196 0.250000 O\n0.709804 0.709804 0.250000 O\n0.709804 0.000000 0.750000 O\n0.000000 0.709804 0.750000 O\n0.290196 0.290196 0.750000 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Mg",
"Nb",
"O"
],
"chemical_system": "Mg-Nb-O",
"density": 4.223756815142231,
"density_atomic": 0.08934810904945051,
"volume": 335.7653599965527,
"volume_molar": 6.740087534104379,
"formula_full": "Mg8 Nb4 O18",
"formula_reduced": "Mg4Nb2O9",
"formula_anonymous": "A2B4C9",
"energy": -235.26834967,
"energy_per_atom": -7.842278322333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.90234967,
"band_gap": 3.4542,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012031,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.396000Z",
"spacegroup": 165
},
{
"id": "mp-975802",
"created_at": "2022-09-04T14:39:49.301833Z",
"structure_string": "Pr1 Sb3\n1.0\n4.847980 0.000000 0.000000\n0.000000 4.847980 0.000000\n0.000000 0.000000 4.847980\nPr Sb\n1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pr",
"Sb"
],
"chemical_system": "Pr-Sb",
"density": 7.376972830336528,
"density_atomic": 0.03510569156109167,
"volume": 113.94163801157757,
"volume_molar": 17.154314563267167,
"formula_full": "Pr1 Sb3",
"formula_reduced": "PrSb3",
"formula_anonymous": "AB3",
"energy": -19.68649341,
"energy_per_atom": -4.9216233525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.11049341,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0088396,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.062000Z",
"spacegroup": 221
}
]
}