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_theoretical&page=11561",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=11559",
"results": [
{
"id": "mp-776002",
"created_at": "2022-09-04T14:39:10.074060Z",
"structure_string": "Ti3 Nb2 Cr1 P6 O24\n1.0\n7.459053 -4.354979 0.000000\n7.459053 4.354979 0.000000\n4.916391 0.000000 7.101577\nTi Nb Cr P O\n3 2 1 6 24\ndirect\n0.143198 0.143198 0.143198 Ti\n0.357851 0.357851 0.357851 Ti\n0.641007 0.641007 0.641007 Ti\n0.002082 0.002082 0.002082 Nb\n0.500061 0.500061 0.500061 Nb\n0.856001 0.856001 0.856001 Cr\n0.749315 0.039104 0.462140 P\n0.039104 0.462140 0.749315 P\n0.542463 0.246233 0.961276 P\n0.961276 0.542463 0.246233 P\n0.246233 0.961276 0.542463 P\n0.462140 0.749315 0.039104 P\n0.309151 0.118128 0.502911 O\n0.502911 0.309151 0.118128 O\n0.911993 0.057989 0.265801 O\n0.118128 0.502911 0.309151 O\n0.807515 0.008252 0.616396 O\n0.588198 0.235943 0.439973 O\n0.057989 0.265801 0.911993 O\n0.235942 0.439973 0.588198 O\n0.383723 0.185746 0.999960 O\n0.439973 0.588198 0.235943 O\n0.737920 0.086577 0.943457 O\n0.999960 0.383723 0.185746 O\n0.008252 0.616396 0.807515 O\n0.265801 0.911993 0.057989 O\n0.557318 0.408340 0.766603 O\n0.616396 0.807515 0.008252 O\n0.766603 0.557318 0.408340 O\n0.943457 0.737920 0.086577 O\n0.408340 0.766603 0.557318 O\n0.185746 0.999960 0.383723 O\n0.883022 0.495929 0.688421 O\n0.086577 0.943457 0.737920 O\n0.495929 0.688421 0.883022 O\n0.688421 0.883022 0.495929 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ti",
"Nb",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Nb-O-P-Ti",
"density": 3.4236057652511076,
"density_atomic": 0.0780275456816183,
"volume": 461.375526879873,
"volume_molar": 7.717967683582664,
"formula_full": "Ti3 Nb2 Cr1 P6 O24",
"formula_reduced": "Ti3Nb2Cr(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -304.25916498000004,
"energy_per_atom": -8.451643471666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.77216498,
"band_gap": 0.1064999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.949000Z",
"spacegroup": 146
},
{
"id": "mp-1099868",
"created_at": "2022-09-04T14:39:10.081485Z",
"structure_string": "K8 Na24 V16 Mo16 O80\n1.0\n0.001950 0.064099 11.331494\n11.662943 -0.019787 0.002075\n-5.858246 14.690835 -5.579500\nK Na V Mo O\n8 24 16 16 80\ndirect\n0.306827 0.070658 0.117611 K\n0.307002 0.570828 0.117322 K\n0.805897 0.071522 0.117343 K\n0.805736 0.570833 0.116965 K\n0.185430 0.925205 0.877255 K\n0.055311 0.796486 0.117611 K\n0.557463 0.296770 0.116548 K\n0.557255 0.795993 0.117003 K\n0.305105 0.070940 0.608852 Na\n0.305750 0.570576 0.608918 Na\n0.805663 0.071017 0.609028 Na\n0.805280 0.571039 0.609175 Na\n0.198628 0.432500 0.394536 Na\n0.196232 0.427788 0.888658 Na\n0.199631 0.931971 0.395476 Na\n0.700574 0.433795 0.396691 Na\n0.695876 0.427818 0.888189 Na\n0.700013 0.933359 0.396852 Na\n0.696827 0.928546 0.888474 Na\n0.055086 0.290641 0.106410 Na\n0.054763 0.288261 0.607570 Na\n0.054534 0.786925 0.606254 Na\n0.555649 0.288197 0.609065 Na\n0.555192 0.787834 0.608861 Na\n0.449962 0.213839 0.397015 Na\n0.446785 0.209648 0.888878 Na\n0.450726 0.713361 0.396717 Na\n0.445628 0.710072 0.888721 Na\n0.950018 0.213286 0.396833 Na\n0.947568 0.210233 0.889559 Na\n0.949698 0.713579 0.396872 Na\n0.946010 0.710207 0.889248 Na\n0.111293 0.094853 0.257111 V\n0.100173 0.086904 0.743939 V\n0.109108 0.585835 0.254583 V\n0.099918 0.578811 0.746049 V\n0.612011 0.090955 0.257482 V\n0.603569 0.086871 0.747657 V\n0.610094 0.589085 0.257455 V\n0.600884 0.584115 0.746929 V\n0.355979 0.414800 0.255450 V\n0.351225 0.411916 0.746877 V\n0.361069 0.917360 0.257620 V\n0.354788 0.913081 0.743841 V\n0.863379 0.416476 0.257483 V\n0.850805 0.411679 0.747831 V\n0.861676 0.916803 0.257062 V\n0.849768 0.913193 0.747746 V\n0.999787 0.998597 0.996588 Mo\n0.006891 0.000224 0.500228 Mo\n0.000030 0.496024 0.994353 Mo\n0.007630 0.499981 0.501352 Mo\n0.499268 0.996057 0.993224 Mo\n0.507304 0.000249 0.501170 Mo\n0.499682 0.495800 0.992967 Mo\n0.506231 0.499427 0.500390 Mo\n0.250628 0.248524 0.995206 Mo\n0.257423 0.251130 0.501133 Mo\n0.249901 0.746422 0.994754 Mo\n0.257497 0.749857 0.499515 Mo\n0.751467 0.247869 0.994550 Mo\n0.757000 0.251075 0.500842 Mo\n0.749119 0.746642 0.992584 Mo\n0.757047 0.751074 0.501135 Mo\n0.124130 0.116893 0.483237 O\n0.118152 0.122073 0.986982 O\n0.124619 0.617149 0.484445 O\n0.118286 0.613467 0.979763 O\n0.624314 0.116990 0.484116 O\n0.617826 0.113378 0.977495 O\n0.624233 0.616884 0.484083 O\n0.617230 0.613936 0.977711 O\n0.130640 0.377566 0.007195 O\n0.141206 0.384302 0.519351 O\n0.128773 0.876325 0.007373 O\n0.140612 0.883562 0.516917 O\n0.629929 0.375961 0.002727 O\n0.640236 0.383640 0.517958 O\n0.628074 0.875278 0.001579 O\n0.640941 0.884088 0.518980 O\n0.374325 0.117057 0.483979 O\n0.370074 0.117040 0.981471 O\n0.373412 0.615499 0.482070 O\n0.368412 0.613769 0.979578 O\n0.873525 0.116647 0.483022 O\n0.869571 0.116831 0.981075 O\n0.874687 0.617369 0.484592 O\n0.866999 0.613072 0.977954 O\n0.378856 0.376975 0.002319 O\n0.391260 0.385136 0.519443 O\n0.380779 0.876094 0.004973 O\n0.390507 0.884357 0.517795 O\n0.884439 0.377218 0.008249 O\n0.891183 0.385111 0.519404 O\n0.879198 0.878475 0.004883 O\n0.891038 0.885161 0.518895 O\n0.072501 0.097207 0.145192 O\n0.077717 0.111227 0.641696 O\n0.072574 0.587060 0.143313 O\n0.081224 0.605380 0.644313 O\n0.574502 0.084114 0.143597 O\n0.582560 0.106168 0.643452 O\n0.572513 0.582831 0.143614 O\n0.580872 0.604448 0.643120 O\n0.437789 0.388445 0.356770 O\n0.435146 0.393364 0.850417 O\n0.442858 0.888603 0.357492 O\n0.429971 0.896309 0.849434 O\n0.945015 0.388609 0.357986 O\n0.934861 0.392862 0.851357 O\n0.944361 0.887663 0.356556 O\n0.931161 0.896612 0.852678 O\n0.326791 0.308201 0.142844 O\n0.332467 0.287698 0.643222 O\n0.324024 0.809047 0.144304 O\n0.336899 0.786604 0.641662 O\n0.827037 0.309345 0.143582 O\n0.830487 0.288131 0.643402 O\n0.822133 0.809675 0.142801 O\n0.831069 0.788607 0.644099 O\n0.194780 0.220480 0.358558 O\n0.182573 0.203818 0.851560 O\n0.195794 0.712820 0.355703 O\n0.186170 0.694916 0.851745 O\n0.694336 0.219804 0.357680 O\n0.688978 0.207870 0.851731 O\n0.692715 0.718427 0.357678 O\n0.685507 0.706798 0.850324 O\n0.457124 0.055230 0.267596 O\n0.439557 0.054099 0.747093 O\n0.453901 0.553731 0.266959 O\n0.436678 0.551422 0.747660 O\n0.956968 0.054969 0.266697 O\n0.938624 0.049736 0.747459 O\n0.954433 0.557450 0.267306 O\n0.935714 0.550340 0.747492 O\n0.192574 0.446975 0.255785 O\n0.185583 0.440522 0.745830 O\n0.205742 0.964860 0.265769 O\n0.188864 0.949399 0.733465 O\n0.707300 0.461289 0.267039 O\n0.686529 0.445643 0.747787 O\n0.706962 0.962158 0.267529 O\n0.685835 0.946321 0.747422 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"V",
"Mo",
"O"
],
"chemical_system": "K-Mo-Na-O-V",
"density": 3.8384812850784993,
"density_atomic": 0.07405972205527125,
"volume": 1944.376727373239,
"volume_molar": 8.131465515770687,
"formula_full": "K8 Na24 V16 Mo16 O80",
"formula_reduced": "KNa3V2(MoO5)2",
"formula_anonymous": "AB2C2D3E10",
"energy": -1054.42897369,
"energy_per_atom": -7.322423428402778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -921.03697369,
"band_gap": 0.5920000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9470977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.822000Z",
"spacegroup": 1
},
{
"id": "mp-763831",
"created_at": "2022-09-04T14:39:10.090730Z",
"structure_string": "Li16 Mn2 O8 F4\n1.0\n2.864964 -4.910513 0.000000\n2.864964 4.910513 0.000000\n0.000000 0.000000 10.882140\nLi Mn O F\n16 2 8 4\ndirect\n0.686774 0.686774 0.273934 Li\n0.592131 0.592131 0.627568 Li\n0.407869 0.407869 0.127568 Li\n0.313226 0.313226 0.773934 Li\n0.331577 0.654848 0.902761 Li\n0.345152 0.668423 0.402761 Li\n0.002186 0.306347 0.263479 Li\n0.007557 0.384971 0.638807 Li\n0.992443 0.615029 0.138807 Li\n0.693653 0.997814 0.763479 Li\n0.997814 0.693653 0.763479 Li\n0.615029 0.992443 0.138807 Li\n0.668423 0.345152 0.402761 Li\n0.654848 0.331577 0.902761 Li\n0.384971 0.007557 0.638807 Li\n0.306347 0.002186 0.263479 Li\n0.974154 0.974154 0.500254 Mn\n0.025846 0.025846 0.000254 Mn\n0.650282 0.650282 0.450977 O\n0.349718 0.349718 0.950977 O\n0.334287 0.673597 0.718504 O\n0.015678 0.015678 0.684895 O\n0.326403 0.665713 0.218504 O\n0.984322 0.984322 0.184895 O\n0.665713 0.326403 0.218504 O\n0.673597 0.334287 0.718504 O\n0.003980 0.351883 0.450496 F\n0.648117 0.996020 0.950496 F\n0.996020 0.648117 0.950496 F\n0.351883 0.003980 0.450496 F\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.304447689522204,
"density_atomic": 0.0979785292300899,
"volume": 306.18953188763305,
"volume_molar": 6.146388200886116,
"formula_full": "Li16 Mn2 O8 F4",
"formula_reduced": "Li8Mn(O2F)2",
"formula_anonymous": "AB2C4D8",
"energy": -163.9484006,
"energy_per_atom": -5.464946686666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.2684006,
"band_gap": 2.4668,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9997421,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.994000Z",
"spacegroup": 36
},
{
"id": "mp-1264143",
"created_at": "2022-09-04T14:39:10.078271Z",
"structure_string": "Al13 Cu3 Se24\n1.0\n3.740625 6.414092 0.000000\n-3.740625 6.414092 0.000000\n0.000000 0.112673 18.317456\nAl Cu Se\n13 3 24\ndirect\n0.667066 0.667066 0.091375 Al\n0.341251 0.341251 0.416477 Al\n0.003179 0.003179 0.747775 Al\n0.164344 0.672106 0.206514 Al\n0.828229 0.343662 0.542505 Al\n0.493558 0.013061 0.878739 Al\n0.997246 0.997246 0.373082 Al\n0.669317 0.669317 0.702231 Al\n0.672106 0.164344 0.206514 Al\n0.343662 0.828229 0.542505 Al\n0.013061 0.493558 0.878739 Al\n0.163635 0.163635 0.206600 Al\n0.493215 0.493215 0.879008 Al\n0.999432 0.999432 0.996756 Cu\n0.666187 0.666187 0.335562 Cu\n0.329090 0.329090 0.665528 Cu\n0.487997 0.487997 0.127003 Se\n0.156639 0.156639 0.461104 Se\n0.822363 0.822363 0.794346 Se\n0.023134 0.488813 0.126827 Se\n0.687905 0.154164 0.461596 Se\n0.358466 0.820303 0.795057 Se\n0.332576 0.332576 0.283201 Se\n0.999106 0.999106 0.617506 Se\n0.666813 0.666813 0.951146 Se\n0.488813 0.023134 0.126827 Se\n0.154164 0.687905 0.461596 Se\n0.820303 0.358466 0.795057 Se\n0.843948 0.313863 0.289561 Se\n0.508937 0.983303 0.621999 Se\n0.175990 0.647436 0.957518 Se\n0.000142 0.000142 0.130265 Se\n0.665561 0.665561 0.463986 Se\n0.333797 0.333797 0.798200 Se\n0.313863 0.843948 0.289561 Se\n0.983303 0.508937 0.621999 Se\n0.647436 0.175990 0.957518 Se\n0.841930 0.841930 0.288626 Se\n0.508330 0.508330 0.623510 Se\n0.176712 0.176712 0.957487 Se\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Al",
"Cu",
"Se"
],
"chemical_system": "Al-Cu-Se",
"density": 4.60288317736191,
"density_atomic": 0.04550776237279199,
"volume": 878.9709252748285,
"volume_molar": 13.233216589881147,
"formula_full": "Al13 Cu3 Se24",
"formula_reduced": "Al13(CuSe8)3",
"formula_anonymous": "A3B13C24",
"energy": -180.91499023,
"energy_per_atom": -4.52287475575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.58699023000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5249737,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.470000Z",
"spacegroup": 8
},
{
"id": "mp-1247109",
"created_at": "2022-09-04T14:39:10.078756Z",
"structure_string": "Sm2 Mg2 Mo2 S8\n1.0\n6.752586 -0.000051 3.898686\n2.269402 6.266370 3.866479\n0.053399 -0.001679 7.704884\nSm Mg Mo S\n2 2 2 8\ndirect\n0.500002 0.500019 0.499973 Sm\n0.000000 0.499986 0.500016 Sm\n0.873145 0.876856 0.876859 Mg\n0.126854 0.123151 0.123150 Mg\n0.499999 0.499996 0.000001 Mo\n0.499999 0.999998 0.500006 Mo\n0.712835 0.756650 0.756648 S\n0.267194 0.230552 0.735068 S\n0.267192 0.735069 0.230534 S\n0.726136 0.243354 0.243345 S\n0.732789 0.264935 0.769444 S\n0.273867 0.756638 0.756655 S\n0.287165 0.243337 0.243365 S\n0.732827 0.769454 0.264935 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sm",
"Mg",
"Mo",
"S"
],
"chemical_system": "Mg-Mo-S-Sm",
"density": 4.079003769100038,
"density_atomic": 0.043109910387238576,
"volume": 324.75131296362633,
"volume_molar": 13.969272276155502,
"formula_full": "Sm2 Mg2 Mo2 S8",
"formula_reduced": "SmMgMoS4",
"formula_anonymous": "ABCD4",
"energy": -87.94555881,
"energy_per_atom": -6.281825629285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.92155881,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9690826,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.429000Z",
"spacegroup": 74
},
{
"id": "mp-1046122",
"created_at": "2022-09-04T14:39:10.107806Z",
"structure_string": "Ba4 Ca2 Cu2 Ni4 F28\n1.0\n5.401245 0.000000 0.000000\n-2.657787 6.881731 0.000000\n-0.100318 -0.581329 14.868427\nBa Ca Cu Ni F\n4 2 2 4 28\ndirect\n0.133172 0.383413 0.625207 Ba\n0.246245 0.383454 0.121773 Ba\n0.868268 0.612096 0.378618 Ba\n0.749630 0.611600 0.876103 Ba\n0.420617 0.006047 0.752352 Ca\n0.582358 0.004506 0.251766 Ca\n0.498831 0.004975 0.999888 Cu\n0.501176 0.000775 0.500587 Cu\n0.101046 0.237047 0.875839 Ni\n0.898897 0.761835 0.124448 Ni\n0.141045 0.240911 0.375915 Ni\n0.858355 0.759616 0.625019 Ni\n0.931896 0.988732 0.345722 F\n0.874305 0.265746 0.454799 F\n0.126473 0.735356 0.546078 F\n0.670651 0.499638 0.591357 F\n0.612906 0.110530 0.615913 F\n0.498594 0.886232 0.885152 F\n0.391504 0.239181 0.956889 F\n0.944683 0.017121 0.157339 F\n0.372385 0.319319 0.775482 F\n0.329636 0.496052 0.406116 F\n0.831394 0.246857 0.792154 F\n0.180249 0.501241 0.911286 F\n0.412786 0.245101 0.293133 F\n0.167151 0.752107 0.205432 F\n0.498621 0.112076 0.117587 F\n0.639819 0.684435 0.222224 F\n0.132199 0.831707 0.020083 F\n0.073094 0.015618 0.655195 F\n0.863746 0.166401 0.985020 F\n0.696648 0.830571 0.517135 F\n0.605824 0.748084 0.045863 F\n0.584734 0.753720 0.705408 F\n0.952287 0.320122 0.275743 F\n0.305525 0.168017 0.483447 F\n0.388086 0.886216 0.384982 F\n0.054392 0.975790 0.842498 F\n0.043859 0.681278 0.722003 F\n0.820323 0.500942 0.090099 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Cu",
"Ni",
"F"
],
"chemical_system": "Ba-Ca-Cu-F-Ni",
"density": 4.576923323828504,
"density_atomic": 0.07237746977345834,
"volume": 552.6581700797237,
"volume_molar": 8.320463230960293,
"formula_full": "Ba4 Ca2 Cu2 Ni4 F28",
"formula_reduced": "Ba2CaCuNi2F14",
"formula_anonymous": "ABC2D2E14",
"energy": -215.0037206,
"energy_per_atom": -5.375093015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.9037206,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.1041645,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.066000Z",
"spacegroup": 1
},
{
"id": "mp-1040459",
"created_at": "2022-09-04T14:39:10.109173Z",
"structure_string": "Na2 Fe6 P6 O26\n1.0\n6.388593 0.000000 0.000000\n0.000000 7.626931 0.000000\n0.000000 1.694828 10.263596\nNa Fe P O\n2 6 6 26\ndirect\n0.750000 0.339999 0.188930 Na\n0.250000 0.660001 0.811070 Na\n0.250000 0.641750 0.196368 Fe\n0.750000 0.358250 0.803632 Fe\n0.250000 0.213871 0.439501 Fe\n0.500000 0.000000 0.000000 Fe\n0.750000 0.786129 0.560499 Fe\n0.000000 0.000000 0.000000 Fe\n0.250000 0.781711 0.484819 P\n0.750000 0.218289 0.515181 P\n0.250000 0.257135 0.762711 P\n0.750000 0.742865 0.237289 P\n0.750000 0.688955 0.885108 P\n0.250000 0.311045 0.114892 P\n0.750000 0.649489 0.741737 O\n0.557090 0.252163 0.424894 O\n0.250000 0.204210 0.627061 O\n0.549876 0.792838 0.909176 O\n0.750000 0.350302 0.612424 O\n0.750000 0.121640 0.907972 O\n0.250000 0.649698 0.387576 O\n0.049876 0.207162 0.090824 O\n0.250000 0.974446 0.409132 O\n0.750000 0.025554 0.590868 O\n0.059027 0.370488 0.786753 O\n0.250000 0.878360 0.092028 O\n0.559027 0.629512 0.213247 O\n0.750000 0.496333 0.959951 O\n0.750000 0.795790 0.372939 O\n0.450124 0.207162 0.090824 O\n0.942910 0.252163 0.424894 O\n0.442910 0.747837 0.575106 O\n0.440973 0.370488 0.786753 O\n0.250000 0.350511 0.258263 O\n0.750000 0.917384 0.131731 O\n0.250000 0.082616 0.868269 O\n0.940973 0.629512 0.213247 O\n0.950124 0.792838 0.909176 O\n0.057090 0.747837 0.575106 O\n0.250000 0.503667 0.040049 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Na-O-P",
"density": 3.2635740115157637,
"density_atomic": 0.07998442072288356,
"volume": 500.09738944769265,
"volume_molar": 7.52914218240636,
"formula_full": "Na2 Fe6 P6 O26",
"formula_reduced": "NaFe3P3O13",
"formula_anonymous": "AB3C3D13",
"energy": -305.09259003,
"energy_per_atom": -7.62731475075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.69459003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.6018533,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.859000Z",
"spacegroup": 11
},
{
"id": "mp-1093841",
"created_at": "2022-09-04T14:39:10.115016Z",
"structure_string": "Mn1 Fe2 Ge1\n1.0\n-8.233945 0.000000 -4.753871\n-7.987211 0.205902 4.326514\n-5.504115 7.229157 0.025666\nMn Fe Ge\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.738912 0.000000 0.000000 Fe\n0.261088 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-Mn",
"density": 0.7544966318330463,
"density_atomic": 0.007595974500338651,
"volume": 526.5947114253304,
"volume_molar": 79.28068689187299,
"formula_full": "Mn1 Fe2 Ge1",
"formula_reduced": "MnFe2Ge",
"formula_anonymous": "ABC2",
"energy": -19.88976707,
"energy_per_atom": -4.9724417675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.88976707,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0027602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.650000Z",
"spacegroup": 71
},
{
"id": "mp-861651",
"created_at": "2022-09-04T14:39:10.136671Z",
"structure_string": "Li2 Pd1 Pb1\n1.0\n0.000000 3.221117 3.221117\n3.221117 0.000000 3.221117\n3.221117 3.221117 0.000000\nLi Pd Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Pd",
"Pb"
],
"chemical_system": "Li-Pb-Pd",
"density": 8.136049058207165,
"density_atomic": 0.059842605755960086,
"volume": 66.84200912493881,
"volume_molar": 10.063299690789648,
"formula_full": "Li2 Pd1 Pb1",
"formula_reduced": "Li2PdPb",
"formula_anonymous": "ABC2",
"energy": -14.22687803,
"energy_per_atom": -3.5567195075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.22687803,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.930000Z",
"spacegroup": 225
},
{
"id": "mp-1173333",
"created_at": "2022-09-04T14:39:10.101731Z",
"structure_string": "Re3 O10\n1.0\n3.754507 3.738001 0.000000\n-3.754507 3.738001 0.000000\n0.000000 3.261526 7.741529\nRe O\n3 10\ndirect\n0.018217 0.513454 0.964312 Re\n0.486546 0.981783 0.035688 Re\n0.165903 0.834097 0.500000 Re\n0.753357 0.748431 0.996944 O\n0.251569 0.246643 0.003056 O\n0.251688 0.748312 0.000000 O\n0.751382 0.248618 0.000000 O\n0.126998 0.615995 0.720986 O\n0.384005 0.873002 0.279014 O\n0.140637 0.171030 0.539548 O\n0.403139 0.094412 0.538560 O\n0.905588 0.596861 0.461440 O\n0.828970 0.859363 0.460452 O\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Re",
"O"
],
"chemical_system": "O-Re",
"density": 5.491567212480232,
"density_atomic": 0.05982659419213493,
"volume": 217.29466929456328,
"volume_molar": 10.065992960688538,
"formula_full": "Re3 O10",
"formula_reduced": "Re3O10",
"formula_anonymous": "A3B10",
"energy": -100.76415901,
"energy_per_atom": -7.751089154615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.15415901,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002247,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.718000Z",
"spacegroup": 5
},
{
"id": "mp-32899",
"created_at": "2022-09-04T14:39:10.102544Z",
"structure_string": "Li22 S11\n1.0\n3.996357 0.000181 -0.000004\n1.998335 3.460856 -0.000004\n21.980393 12.690386 36.751074\nLi S\n22 11\ndirect\n0.526207 0.526207 0.038355 Li\n0.522153 0.522153 0.130343 Li\n0.751922 0.751922 0.067654 Li\n0.755206 0.755206 0.157680 Li\n0.533199 0.533199 0.218222 Li\n0.237722 0.237722 0.298802 Li\n0.742194 0.742194 0.252130 Li\n0.246172 0.246172 0.387411 Li\n0.248121 0.248121 0.477795 Li\n0.746527 0.746527 0.341850 Li\n0.748152 0.748152 0.432323 Li\n0.248464 0.248464 0.568597 Li\n0.749658 0.749658 0.522811 Li\n0.248538 0.248538 0.659494 Li\n0.749907 0.749907 0.613655 Li\n0.248382 0.248382 0.750432 Li\n0.749890 0.749890 0.704561 Li\n0.247615 0.247615 0.841558 Li\n0.749709 0.749709 0.795515 Li\n0.239387 0.239387 0.934718 Li\n0.747729 0.747729 0.886990 Li\n0.754732 0.754732 0.976021 Li\n0.986841 0.986841 0.003543 S\n0.986737 0.986737 0.094509 S\n0.986134 0.986134 0.185610 S\n0.997146 0.997146 0.364401 S\n0.995766 0.995766 0.273883 S\n0.000574 0.000574 0.454396 S\n0.001668 0.001668 0.635919 S\n0.001578 0.001578 0.726828 S\n0.001500 0.001500 0.545042 S\n0.001080 0.001080 0.817875 S\n0.999389 0.999389 0.909262 S\n",
"nsites": 33,
"nelements": 2,
"elements": [
"Li",
"S"
],
"chemical_system": "Li-S",
"density": 1.651171226497653,
"density_atomic": 0.06492427502296341,
"volume": 508.2844589073664,
"volume_molar": 9.275638053516957,
"formula_full": "Li22 S11",
"formula_reduced": "Li2S",
"formula_anonymous": "AB2",
"energy": -134.64237630999995,
"energy_per_atom": -4.0800720093939375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.10937631,
"band_gap": 1.8754,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.95e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.897000Z",
"spacegroup": 160
},
{
"id": "mp-1113576",
"created_at": "2022-09-04T14:39:10.103854Z",
"structure_string": "Cs2 Ag1 Au1 F6\n1.0\n0.000000 4.546441 4.546441\n4.546441 0.000000 4.546441\n4.546441 4.546441 0.000000\nCs Ag Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Au\n0.754041 0.245959 0.245959 F\n0.245959 0.245959 0.754041 F\n0.245959 0.754041 0.754041 F\n0.245959 0.754041 0.245959 F\n0.754041 0.245959 0.754041 F\n0.754041 0.754041 0.245959 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Ag",
"Au",
"F"
],
"chemical_system": "Ag-Au-Cs-F",
"density": 6.048730197467282,
"density_atomic": 0.053205352605043076,
"volume": 187.95101451977123,
"volume_molar": 11.318674654228662,
"formula_full": "Cs2 Ag1 Au1 F6",
"formula_reduced": "Cs2AgAuF6",
"formula_anonymous": "ABC2D6",
"energy": -39.71140751,
"energy_per_atom": -3.971140751,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.93940751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026923,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.476000Z",
"spacegroup": 225
}
]
}