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=12188",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=12186",
"results": [
{
"id": "mp-867274",
"created_at": "2022-09-04T14:44:13.422787Z",
"structure_string": "Be2 Co1 Ir1\n1.0\n0.000000 2.714962 2.714962\n2.714962 0.000000 2.714962\n2.714962 2.714962 0.000000\nBe Co Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Be\n0.750000 0.750000 0.750000 Be\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Be",
"Co",
"Ir"
],
"chemical_system": "Be-Co-Ir",
"density": 11.16765132300947,
"density_atomic": 0.09993985835638279,
"volume": 40.024071134222645,
"volume_molar": 6.02576475396354,
"formula_full": "Be2 Co1 Ir1",
"formula_reduced": "Be2CoIr",
"formula_anonymous": "ABC2",
"energy": -25.28609194,
"energy_per_atom": -6.321522985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.28609194,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5710339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.110000Z",
"spacegroup": 225
},
{
"id": "mp-1228872",
"created_at": "2022-09-04T14:44:13.336175Z",
"structure_string": "K4 Cr2 Mo12 H38 O64\n1.0\n10.774046 0.000000 0.000000\n-1.655822 10.876378 0.000000\n-1.058983 -2.600407 12.477461\nK Cr Mo H O\n4 2 12 38 64\ndirect\n0.934498 0.975266 0.333421 K\n0.065502 0.024734 0.666579 K\n0.069377 0.419009 0.221994 K\n0.930623 0.580991 0.778006 K\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.766732 0.862671 0.003288 Mo\n0.233268 0.137329 0.996712 Mo\n0.477138 0.808184 0.570794 Mo\n0.522862 0.191816 0.429206 Mo\n0.763257 0.725578 0.531105 Mo\n0.236743 0.274422 0.468895 Mo\n0.789608 0.173804 0.094716 Mo\n0.210392 0.826196 0.905284 Mo\n0.210845 0.580814 0.539574 Mo\n0.789155 0.419186 0.460426 Mo\n0.520991 0.313976 0.077331 Mo\n0.479009 0.686024 0.922669 Mo\n0.376703 0.534940 0.210748 H\n0.623297 0.465060 0.789252 H\n0.586274 0.639211 0.685874 H\n0.413726 0.360789 0.314126 H\n0.226131 0.466618 0.004998 H\n0.773869 0.533382 0.995002 H\n0.149974 0.923678 0.136657 H\n0.850026 0.076322 0.863343 H\n0.940646 0.635035 0.134116 H\n0.059354 0.364965 0.865884 H\n0.193269 0.999087 0.254578 H\n0.806731 0.000913 0.745422 H\n0.577796 0.892441 0.823981 H\n0.422204 0.107559 0.176019 H\n0.671376 0.804332 0.256144 H\n0.328624 0.195668 0.743856 H\n0.220685 0.949083 0.464010 H\n0.779315 0.050917 0.535990 H\n0.121710 0.832975 0.463148 H\n0.878290 0.167025 0.536852 H\n0.622778 0.157785 0.902622 H\n0.377222 0.842215 0.097378 H\n0.636699 0.968374 0.174454 H\n0.363301 0.031626 0.825546 H\n0.327117 0.667299 0.232307 H\n0.672883 0.332701 0.767693 H\n0.629463 0.386647 0.622597 H\n0.370537 0.613353 0.377403 H\n0.118856 0.542527 0.000525 H\n0.881144 0.457473 0.999475 H\n0.620362 0.888250 0.350774 H\n0.379638 0.111750 0.649226 H\n0.640029 0.555152 0.342252 H\n0.359971 0.444848 0.657748 H\n0.040696 0.726045 0.221255 H\n0.959304 0.273955 0.778745 H\n0.661552 0.274312 0.260965 H\n0.338448 0.725688 0.739035 H\n0.155131 0.914548 0.213330 O\n0.844869 0.085452 0.786670 O\n0.339920 0.715031 0.637790 O\n0.660080 0.284969 0.362210 O\n0.867999 0.297966 0.045867 O\n0.132001 0.702034 0.954133 O\n0.661818 0.264660 0.170948 O\n0.338182 0.735340 0.829052 O\n0.667374 0.170522 0.788163 O\n0.332626 0.829478 0.211837 O\n0.134476 0.458238 0.007154 O\n0.865524 0.541762 0.992846 O\n0.607563 0.378876 0.542604 O\n0.392437 0.621124 0.457396 O\n0.546421 0.906213 0.693196 O\n0.453579 0.093787 0.306804 O\n0.709656 0.652208 0.248582 O\n0.290344 0.347792 0.751418 O\n0.581831 0.881250 0.899894 O\n0.418169 0.118750 0.100106 O\n0.608736 0.424310 0.020879 O\n0.391264 0.575690 0.979121 O\n0.645039 0.547279 0.418046 O\n0.354961 0.452721 0.581954 O\n0.986300 0.643831 0.206231 O\n0.013700 0.356169 0.793769 O\n0.587031 0.649644 0.610545 O\n0.412969 0.350356 0.389455 O\n0.133761 0.673143 0.468739 O\n0.866239 0.326857 0.531261 O\n0.868220 0.856866 0.114024 O\n0.131780 0.143134 0.885976 O\n0.849159 0.761213 0.427835 O\n0.150841 0.238787 0.572165 O\n0.825788 0.037579 0.987267 O\n0.174212 0.962421 0.012733 O\n0.129961 0.924484 0.466529 O\n0.870039 0.075516 0.533471 O\n0.373443 0.267020 0.976589 O\n0.626557 0.732980 0.023411 O\n0.647793 0.888195 0.279514 O\n0.352207 0.111805 0.720486 O\n0.121470 0.553316 0.641432 O\n0.878530 0.446684 0.358568 O\n0.649266 0.994863 0.104820 O\n0.350734 0.005137 0.895180 O\n0.391068 0.896329 0.503663 O\n0.608932 0.103671 0.496337 O\n0.606353 0.158133 0.979734 O\n0.393647 0.841867 0.020266 O\n0.173015 0.421229 0.435615 O\n0.826985 0.578771 0.564385 O\n0.882034 0.166161 0.210111 O\n0.117966 0.833839 0.789889 O\n0.618905 0.805015 0.487678 O\n0.381095 0.194985 0.512322 O\n0.830983 0.835602 0.646165 O\n0.169017 0.164398 0.353835 O\n0.320769 0.584043 0.251707 O\n0.679231 0.415957 0.748293 O\n0.463185 0.397505 0.189775 O\n0.536815 0.602495 0.810225 O\n0.824175 0.783954 0.892186 O\n0.175825 0.216046 0.107814 O\n",
"nsites": 120,
"nelements": 5,
"elements": [
"K",
"Cr",
"Mo",
"H",
"O"
],
"chemical_system": "Cr-H-K-Mo-O",
"density": 2.8096158262314543,
"density_atomic": 0.08207141227385084,
"volume": 1462.1412825161503,
"volume_molar": 7.337683845265988,
"formula_full": "K4 Cr2 Mo12 H38 O64",
"formula_reduced": "K2CrMo6H19O32",
"formula_anonymous": "AB2C6D19E32",
"energy": -782.16973631,
"energy_per_atom": -6.518081135916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -695.77973631,
"band_gap": 0.6964999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0035389,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.446000Z",
"spacegroup": 2
},
{
"id": "mp-1100319",
"created_at": "2022-09-04T14:44:13.349796Z",
"structure_string": "Ni15 O16\n1.0\n9.840812 -2.973248 0.000000\n9.840812 2.973248 0.000000\n8.942492 0.000000 5.070860\nNi O\n15 16\ndirect\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.755553 0.246136 0.755553 Ni\n0.750242 0.750242 0.750242 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.755553 0.755553 0.246136 Ni\n0.249758 0.249758 0.249758 Ni\n0.753864 0.244447 0.244447 Ni\n0.244447 0.753864 0.244447 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.246136 0.755553 0.755553 Ni\n0.244447 0.244447 0.753864 Ni\n0.873203 0.375748 0.375748 O\n0.867554 0.867554 0.396526 O\n0.624971 0.624971 0.624971 O\n0.624252 0.126797 0.624252 O\n0.875018 0.875018 0.875018 O\n0.375748 0.375748 0.873203 O\n0.396526 0.867554 0.867554 O\n0.867554 0.396526 0.867554 O\n0.132446 0.603474 0.132446 O\n0.603474 0.132446 0.132446 O\n0.124982 0.124982 0.124982 O\n0.624252 0.624252 0.126797 O\n0.375748 0.873203 0.375748 O\n0.375029 0.375029 0.375029 O\n0.132446 0.132446 0.603474 O\n0.126797 0.624252 0.624252 O\n",
"nsites": 31,
"nelements": 2,
"elements": [
"Ni",
"O"
],
"chemical_system": "Ni-O",
"density": 6.359212670811757,
"density_atomic": 0.10446913704457687,
"volume": 296.7383561977001,
"volume_molar": 5.764516612624415,
"formula_full": "Ni15 O16",
"formula_reduced": "Ni15O16",
"formula_anonymous": "A15B16",
"energy": -201.59947912,
"energy_per_atom": -6.5032090038709685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.49247912,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.194000Z",
"spacegroup": 166
},
{
"id": "mp-765634",
"created_at": "2022-09-04T14:44:13.380920Z",
"structure_string": "Li8 Fe8 P8 O32\n1.0\n10.337479 0.000000 0.000000\n0.000000 5.840126 0.000000\n0.000000 0.580222 10.063360\nLi Fe P O\n8 8 8 32\ndirect\n0.083910 0.877232 0.731082 Li\n0.416090 0.877232 0.231082 Li\n0.605388 0.640241 0.016476 Li\n0.894612 0.640241 0.516476 Li\n0.105388 0.359759 0.483524 Li\n0.394612 0.359759 0.983524 Li\n0.583910 0.122768 0.768918 Li\n0.916090 0.122768 0.268918 Li\n0.845732 0.871288 0.850477 Fe\n0.654268 0.871288 0.350477 Fe\n0.332746 0.622078 0.638411 Fe\n0.167254 0.622078 0.138411 Fe\n0.832746 0.377922 0.861589 Fe\n0.667254 0.377922 0.361589 Fe\n0.345732 0.128712 0.649523 Fe\n0.154268 0.128712 0.149523 Fe\n0.350809 0.873285 0.905293 P\n0.149191 0.873285 0.405293 P\n0.604150 0.631306 0.651036 P\n0.895850 0.631306 0.151036 P\n0.104150 0.368694 0.848964 P\n0.395850 0.368694 0.348964 P\n0.850809 0.126715 0.594707 P\n0.649191 0.126715 0.094707 P\n0.232981 0.898149 0.531875 O\n0.920184 0.896709 0.635124 O\n0.267019 0.898149 0.031875 O\n0.579816 0.896709 0.135124 O\n0.261542 0.838399 0.781720 O\n0.514359 0.846930 0.639067 O\n0.238458 0.838399 0.281720 O\n0.985641 0.846930 0.139067 O\n0.440841 0.668327 0.923762 O\n0.698064 0.638343 0.771801 O\n0.059159 0.668327 0.423762 O\n0.685876 0.621645 0.519040 O\n0.012805 0.581594 0.834503 O\n0.801936 0.638343 0.271801 O\n0.814124 0.621645 0.019040 O\n0.487195 0.581594 0.334503 O\n0.512805 0.418406 0.665497 O\n0.185876 0.378355 0.980960 O\n0.198064 0.361657 0.728199 O\n0.987195 0.418406 0.165497 O\n0.314124 0.378355 0.480960 O\n0.940841 0.331673 0.576238 O\n0.301936 0.361657 0.228199 O\n0.559159 0.331673 0.076238 O\n0.014359 0.153070 0.860933 O\n0.761542 0.161601 0.718280 O\n0.485641 0.153070 0.360933 O\n0.738458 0.161601 0.218280 O\n0.420184 0.103291 0.864876 O\n0.732981 0.101851 0.968125 O\n0.079816 0.103291 0.364876 O\n0.767019 0.101851 0.468125 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.4494420508387487,
"density_atomic": 0.09217394181930423,
"volume": 607.5469801408859,
"volume_molar": 6.533452558430964,
"formula_full": "Li8 Fe8 P8 O32",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -418.82144645,
"energy_per_atom": -7.4789544008928575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.78944645,
"band_gap": 3.2031000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0000507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.107000Z",
"spacegroup": 14
},
{
"id": "mp-685403",
"created_at": "2022-09-04T14:44:13.356163Z",
"structure_string": "Tl3 V24 S32\n1.0\n9.202701 0.000000 0.000000\n-0.133362 9.235434 0.000000\n-3.156040 -3.807772 12.787236\nTl V S\n3 24 32\ndirect\n0.992076 0.998976 0.020734 Tl\n0.651587 0.584677 0.347887 Tl\n0.396751 0.411171 0.673232 Tl\n0.257686 0.956178 0.938106 V\n0.015251 0.600413 0.985526 V\n0.435226 0.328971 0.989414 V\n0.354410 0.260944 0.260586 V\n0.790501 0.045144 0.312083 V\n0.408727 0.794522 0.222763 V\n0.077951 0.636383 0.220187 V\n0.900038 0.375399 0.172098 V\n0.107958 0.135363 0.346934 V\n0.054432 0.019501 0.487873 V\n0.463525 0.882305 0.534297 V\n0.209473 0.619836 0.452688 V\n0.852955 0.450191 0.549496 V\n0.486702 0.188872 0.455317 V\n0.816027 0.906230 0.545731 V\n0.866514 0.954547 0.728900 V\n0.130601 0.627232 0.836696 V\n0.959610 0.369182 0.769689 V\n0.633178 0.164475 0.870836 V\n0.214154 0.947465 0.671245 V\n0.642457 0.684285 0.737042 V\n0.596114 0.659139 0.015496 V\n0.988920 0.367523 0.011973 V\n0.527047 0.991069 0.999113 V\n0.844083 0.569285 0.086458 S\n0.359441 0.153988 0.082429 S\n0.602666 0.898667 0.153987 S\n0.154278 0.388853 0.169885 S\n0.672638 0.233669 0.054674 S\n0.179275 0.763020 0.112752 S\n0.484418 0.558245 0.125057 S\n0.917976 0.142518 0.208118 S\n0.611650 0.259776 0.334057 S\n0.996983 0.886880 0.311857 S\n0.329150 0.719689 0.357810 S\n0.947052 0.230466 0.454320 S\n0.317934 0.036864 0.292811 S\n0.974381 0.527633 0.337377 S\n0.286911 0.365403 0.422127 S\n0.621647 0.959732 0.421835 S\n0.310085 0.078708 0.552494 S\n0.761997 0.702758 0.605469 S\n0.082318 0.472114 0.668244 S\n0.626843 0.027300 0.686970 S\n0.041741 0.789037 0.526951 S\n0.694310 0.334894 0.612090 S\n0.001345 0.109508 0.657480 S\n0.378531 0.734485 0.629321 S\n0.085336 0.842369 0.780445 S\n0.559493 0.413928 0.880485 S\n0.884400 0.193566 0.857716 S\n0.373236 0.732975 0.920960 S\n0.865131 0.594137 0.827504 S\n0.376891 0.082775 0.845643 S\n0.693717 0.857749 0.907616 S\n0.175872 0.420616 0.917515 S\n",
"nsites": 59,
"nelements": 3,
"elements": [
"Tl",
"V",
"S"
],
"chemical_system": "S-Tl-V",
"density": 4.372632776634546,
"density_atomic": 0.054287858490105534,
"volume": 1086.7991783237,
"volume_molar": 11.092979033419766,
"formula_full": "Tl3 V24 S32",
"formula_reduced": "Tl3(V3S4)8",
"formula_anonymous": "A3B24C32",
"energy": -411.35129827,
"energy_per_atom": -6.972055902881356,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -395.25529827,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.4230759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.954000Z",
"spacegroup": 1
},
{
"id": "mp-1571048",
"created_at": "2022-09-04T14:44:13.386817Z",
"structure_string": "Li8 V4 C8 O24\n1.0\n-0.917709 4.405700 -4.685041\n-6.700867 2.370282 5.048330\n3.100127 8.386337 4.332140\nLi V C O\n8 4 8 24\ndirect\n0.166778 0.829553 0.380901 Li\n0.666757 0.829456 0.880991 Li\n0.620236 0.665992 0.420455 Li\n0.120493 0.666254 0.920365 Li\n0.214298 0.332135 0.730706 Li\n0.714242 0.332081 0.230753 Li\n0.922772 0.169294 0.519412 Li\n0.422828 0.169301 0.019451 Li\n0.314148 0.499818 0.180179 V\n0.439444 0.999754 0.554750 V\n0.813976 0.499921 0.680257 V\n0.939420 0.999801 0.054938 V\n0.777335 0.802047 0.614771 C\n0.277379 0.801917 0.114940 C\n0.247409 0.698319 0.645237 C\n0.747420 0.698214 0.145304 C\n0.050791 0.301577 0.044617 C\n0.550650 0.301448 0.544613 C\n0.277888 0.197833 0.318219 C\n0.777946 0.197887 0.818185 C\n0.226811 0.802826 0.718338 O\n0.726645 0.802543 0.218555 O\n0.203588 0.701223 0.241628 O\n0.703456 0.701414 0.741531 O\n0.747156 0.948695 0.591026 O\n0.247130 0.948603 0.091373 O\n0.374286 0.750546 0.515506 O\n0.874252 0.750358 0.015520 O\n0.878074 0.744799 0.514254 O\n0.378176 0.744864 0.014296 O\n0.143420 0.552026 0.699666 O\n0.643458 0.551918 0.199796 O\n0.175843 0.299770 0.367343 O\n0.675752 0.299767 0.867298 O\n0.899047 0.198387 0.143662 O\n0.398904 0.198075 0.643494 O\n0.595374 0.447917 0.550503 O\n0.095554 0.448027 0.050439 O\n0.654786 0.247840 0.442742 O\n0.155018 0.247999 0.942712 O\n0.253338 0.051307 0.395238 O\n0.753564 0.051319 0.895114 O\n0.907584 0.253550 0.689392 O\n0.407701 0.253458 0.189475 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 2.3431130936585736,
"density_atomic": 0.0839726433358564,
"volume": 523.9801708279911,
"volume_molar": 7.1715507822159275,
"formula_full": "Li8 V4 C8 O24",
"formula_reduced": "Li2V(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -336.50877728,
"energy_per_atom": -7.647926756363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.22077728,
"band_gap": 2.6758,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0253596,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.244000Z",
"spacegroup": 43
},
{
"id": "mp-1040199",
"created_at": "2022-09-04T14:44:13.426549Z",
"structure_string": "K1 Mg30 C1 O32\n1.0\n8.628354 0.000000 0.000000\n0.000000 8.628354 0.000000\n0.000000 0.000000 8.447202\nK Mg C O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.257111 0.000000 0.252999 Mg\n0.257111 0.000000 0.747001 Mg\n0.742889 0.000000 0.252999 Mg\n0.742889 0.000000 0.747001 Mg\n0.250734 0.500000 0.250278 Mg\n0.250734 0.500000 0.749722 Mg\n0.749266 0.500000 0.250278 Mg\n0.749266 0.500000 0.749722 Mg\n0.000000 0.257111 0.252999 Mg\n0.000000 0.257111 0.747001 Mg\n0.500000 0.250734 0.250278 Mg\n0.500000 0.250734 0.749722 Mg\n0.000000 0.742889 0.252999 Mg\n0.000000 0.742889 0.747001 Mg\n0.500000 0.749266 0.250278 Mg\n0.500000 0.749266 0.749722 Mg\n0.251807 0.251807 0.000000 Mg\n0.247470 0.247470 0.500000 Mg\n0.748193 0.251807 0.000000 Mg\n0.752530 0.247470 0.500000 Mg\n0.251807 0.748193 0.000000 Mg\n0.247470 0.752530 0.500000 Mg\n0.748193 0.748193 0.000000 Mg\n0.752530 0.752530 0.500000 Mg\n0.000000 0.000000 0.500000 C\n0.000000 0.271929 0.000000 O\n0.000000 0.253301 0.500000 O\n0.500000 0.254283 0.000000 O\n0.500000 0.249911 0.500000 O\n0.000000 0.728071 0.000000 O\n0.000000 0.746699 0.500000 O\n0.500000 0.745717 0.000000 O\n0.500000 0.750089 0.500000 O\n0.248118 0.248118 0.250555 O\n0.248118 0.248118 0.749445 O\n0.751882 0.248118 0.250555 O\n0.751882 0.248118 0.749445 O\n0.248118 0.751882 0.250555 O\n0.248118 0.751882 0.749445 O\n0.751882 0.751882 0.250555 O\n0.751882 0.751882 0.749445 O\n0.000000 0.000000 0.301404 O\n0.000000 0.000000 0.698596 O\n0.500000 0.000000 0.255179 O\n0.500000 0.000000 0.744821 O\n0.000000 0.500000 0.255179 O\n0.000000 0.500000 0.744821 O\n0.500000 0.500000 0.251894 O\n0.500000 0.500000 0.748106 O\n0.271929 0.000000 0.000000 O\n0.253301 0.000000 0.500000 O\n0.728071 0.000000 0.000000 O\n0.746699 0.000000 0.500000 O\n0.254283 0.500000 0.000000 O\n0.249911 0.500000 0.500000 O\n0.745717 0.500000 0.000000 O\n0.750089 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Mg",
"C",
"O"
],
"chemical_system": "C-K-Mg-O",
"density": 3.412113122347275,
"density_atomic": 0.10176798711901945,
"volume": 628.8814568490077,
"volume_molar": 5.917519772654047,
"formula_full": "K1 Mg30 C1 O32",
"formula_reduced": "KMg30CO32",
"formula_anonymous": "ABC30D32",
"energy": -396.30929107,
"energy_per_atom": -6.19233267296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.32529107,
"band_gap": 0.4809999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0014988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.972000Z",
"spacegroup": 123
},
{
"id": "mp-1214059",
"created_at": "2022-09-04T14:44:13.433619Z",
"structure_string": "Ca4 Cr4 O8\n1.0\n6.214506 -0.000064 0.000014\n-0.000064 6.214538 0.000010\n3.107234 3.107246 5.434358\nCa Cr O\n4 4 8\ndirect\n0.375000 0.624999 0.249995 Ca\n0.374997 0.124997 0.249999 Ca\n0.875004 0.624996 0.749998 Ca\n0.375003 0.625006 0.749997 Ca\n0.374980 0.124990 0.750021 Cr\n0.875002 0.124993 0.750003 Cr\n0.875000 0.125008 0.250001 Cr\n0.874997 0.625001 0.250009 Cr\n0.069384 0.847435 0.305138 O\n0.625470 0.847436 0.305136 O\n0.597434 0.319379 0.805140 O\n0.680619 0.402567 0.194859 O\n0.597439 0.875471 0.805138 O\n0.124535 0.402568 0.194856 O\n0.152570 0.930622 0.694854 O\n0.152565 0.374532 0.694855 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-O",
"density": 3.926659801212481,
"density_atomic": 0.07623549718820803,
"volume": 209.87598415603762,
"volume_molar": 7.899391992069926,
"formula_full": "Ca4 Cr4 O8",
"formula_reduced": "CaCrO2",
"formula_anonymous": "ABC2",
"energy": -127.90792339,
"energy_per_atom": -7.994245211875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.41592339,
"band_gap": 0.7450000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.256000Z",
"spacegroup": 141
},
{
"id": "mp-1194833",
"created_at": "2022-09-04T14:44:13.521326Z",
"structure_string": "P24 Ru8 W16 O120\n1.0\n0.004009 0.000000 -9.628878\n0.000000 -13.044571 0.000000\n-18.406602 6.522285 3.969280\nP Ru W O\n24 8 16 120\ndirect\n0.914937 0.422976 0.266157 P\n0.585063 0.156818 0.733843 P\n0.085063 0.577025 0.733843 P\n0.414937 0.843182 0.266157 P\n0.937111 0.909057 0.274239 P\n0.562889 0.634818 0.725761 P\n0.062889 0.090943 0.725761 P\n0.437111 0.365182 0.274239 P\n0.549470 0.140657 0.230029 P\n0.950530 0.910629 0.769971 P\n0.450530 0.859343 0.769971 P\n0.049470 0.089371 0.230029 P\n0.735502 0.936795 0.508487 P\n0.764498 0.428308 0.491513 P\n0.264498 0.063205 0.491513 P\n0.235502 0.571692 0.508487 P\n0.089141 0.580913 0.228398 P\n0.410859 0.352515 0.771602 P\n0.910859 0.419087 0.771602 P\n0.589141 0.647485 0.228398 P\n0.750000 0.929526 0.000000 P\n0.250000 0.070474 1.000000 P\n0.750000 0.432513 0.000000 P\n0.250000 0.567487 1.000000 P\n0.503439 0.258321 0.488640 Ru\n0.996561 0.769681 0.511360 Ru\n0.496561 0.741679 0.511360 Ru\n0.003439 0.230319 0.488640 Ru\n0.496957 0.245923 0.989127 Ru\n0.003043 0.256796 0.010873 Ru\n0.503043 0.754077 0.010873 Ru\n0.996957 0.743204 0.989127 Ru\n0.798399 0.197134 0.618741 W\n0.701601 0.578393 0.381259 W\n0.201601 0.802866 0.381259 W\n0.298399 0.421607 0.618741 W\n0.785048 0.188289 0.124245 W\n0.714952 0.064044 0.875755 W\n0.214952 0.811711 0.875755 W\n0.285048 0.935956 0.124245 W\n0.817797 0.686407 0.123664 W\n0.682203 0.562743 0.876336 W\n0.182203 0.313593 0.876336 W\n0.317797 0.437257 0.123664 W\n0.192915 0.322159 0.370566 W\n0.307085 0.951593 0.629434 W\n0.807085 0.677841 0.629434 W\n0.692915 0.048407 0.370566 W\n0.882840 0.901305 0.533516 O\n0.617160 0.367790 0.466484 O\n0.117160 0.098695 0.466484 O\n0.382840 0.632210 0.533516 O\n0.503571 0.254507 0.278419 O\n0.996429 0.976088 0.721581 O\n0.496429 0.745493 0.721581 O\n0.003571 0.023912 0.278419 O\n0.614217 0.357602 0.971035 O\n0.885783 0.386567 0.028965 O\n0.385783 0.642398 0.028965 O\n0.114217 0.613433 0.971035 O\n0.117837 0.654387 0.308532 O\n0.382163 0.345855 0.691468 O\n0.882163 0.345613 0.691468 O\n0.617837 0.654145 0.308532 O\n0.002443 0.472436 0.222397 O\n0.497557 0.250039 0.777603 O\n0.997557 0.527564 0.777603 O\n0.502443 0.749961 0.222397 O\n0.716699 0.044606 0.569958 O\n0.783301 0.474648 0.430042 O\n0.283301 0.955394 0.430042 O\n0.216699 0.525352 0.569958 O\n0.020329 0.380084 0.316099 O\n0.479671 0.063985 0.683901 O\n0.979671 0.619916 0.683901 O\n0.520329 0.936015 0.316099 O\n0.763510 0.470791 0.934491 O\n0.736490 0.536300 0.065509 O\n0.236490 0.529209 0.065509 O\n0.263510 0.463700 0.934491 O\n0.897373 0.836050 0.194425 O\n0.602627 0.641625 0.805575 O\n0.102627 0.163950 0.805575 O\n0.397373 0.358375 0.194425 O\n0.887211 0.876425 0.016236 O\n0.612789 0.860189 0.983764 O\n0.112789 0.123575 0.983764 O\n0.387211 0.139811 0.016236 O\n0.817410 0.331868 0.205925 O\n0.682590 0.125943 0.794075 O\n0.182590 0.668132 0.794075 O\n0.317410 0.874057 0.205925 O\n0.806015 0.931364 0.307187 O\n0.693985 0.624177 0.692813 O\n0.193985 0.068636 0.692813 O\n0.306015 0.375823 0.307187 O\n0.996071 0.629894 0.177377 O\n0.503929 0.452517 0.822623 O\n0.003929 0.370106 0.822623 O\n0.496071 0.547483 0.177377 O\n0.227960 0.542974 0.205435 O\n0.272040 0.337539 0.794565 O\n0.772040 0.457026 0.794565 O\n0.727960 0.662461 0.205435 O\n0.652012 0.100567 0.284011 O\n0.847988 0.816556 0.715989 O\n0.347988 0.899433 0.715989 O\n0.152012 0.183444 0.284011 O\n0.055492 0.863315 0.315895 O\n0.444508 0.547420 0.684105 O\n0.944508 0.136685 0.684105 O\n0.555492 0.452580 0.315895 O\n0.827060 0.509855 0.305333 O\n0.672940 0.204522 0.694667 O\n0.172940 0.490145 0.694667 O\n0.327060 0.795478 0.305333 O\n0.732698 0.966930 0.438520 O\n0.767302 0.528411 0.561480 O\n0.267302 0.033070 0.561480 O\n0.232698 0.471589 0.438520 O\n0.747362 0.033882 0.066058 O\n0.752638 0.967824 0.933942 O\n0.252638 0.966118 0.933942 O\n0.247362 0.032176 0.066058 O\n0.622714 0.159495 0.174452 O\n0.877286 0.985043 0.825548 O\n0.377286 0.840505 0.825548 O\n0.122714 0.014957 0.174452 O\n0.611691 0.854264 0.490870 O\n0.888309 0.363394 0.509130 O\n0.388309 0.145736 0.509130 O\n0.111691 0.636606 0.490870 O\n0.413011 0.067514 0.198372 O\n0.086989 0.869143 0.801628 O\n0.586989 0.932486 0.801628 O\n0.913011 0.130857 0.198372 O\n0.659048 0.249040 0.567448 O\n0.840952 0.681592 0.432552 O\n0.340952 0.750960 0.432552 O\n0.159048 0.318408 0.567448 O\n0.922430 0.697856 0.060358 O\n0.577570 0.637498 0.939642 O\n0.077570 0.302144 0.939642 O\n0.422430 0.362502 0.060358 O\n0.925056 0.190652 0.561714 O\n0.574944 0.628938 0.438286 O\n0.074944 0.809348 0.438286 O\n0.425056 0.371062 0.561714 O\n0.350252 0.273299 0.411654 O\n0.149748 0.861645 0.588346 O\n0.649748 0.726701 0.588346 O\n0.850252 0.138355 0.411654 O\n0.076529 0.279235 0.418784 O\n0.423471 0.860451 0.581216 O\n0.923471 0.720765 0.581216 O\n0.576529 0.139549 0.418784 O\n0.932537 0.211023 0.085182 O\n0.567463 0.125841 0.914818 O\n0.067463 0.788977 0.914818 O\n0.432537 0.874159 0.085182 O\n0.660612 0.742247 0.088393 O\n0.839388 0.653853 0.911607 O\n0.339388 0.257753 0.911607 O\n0.160612 0.346147 0.088393 O\n0.652752 0.234134 0.065744 O\n0.847248 0.168391 0.934256 O\n0.347248 0.765866 0.934256 O\n0.152752 0.831609 0.065744 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"P",
"Ru",
"W",
"O"
],
"chemical_system": "O-P-Ru-W",
"density": 4.606705239865907,
"density_atomic": 0.07267234415985395,
"volume": 2311.7459873106372,
"volume_molar": 8.2867022243749,
"formula_full": "P24 Ru8 W16 O120",
"formula_reduced": "P3RuW2O15",
"formula_anonymous": "AB2C3D15",
"energy": -1391.50320309,
"energy_per_atom": -8.28275716125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1238.05520309,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0879476,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.501000Z",
"spacegroup": 15
},
{
"id": "mp-550479",
"created_at": "2022-09-04T14:44:13.563804Z",
"structure_string": "Co2 Re4 O16\n1.0\n2.894252 5.020696 -0.012229\n-8.683966 5.038439 0.008695\n0.009322 -0.021703 6.684223\nCo Re O\n2 4 16\ndirect\n0.499998 0.499996 0.999998 Co\n0.000001 0.000001 0.000001 Co\n0.498761 0.832248 0.733081 Re\n0.998133 0.331966 0.732788 Re\n0.501248 0.167756 0.266931 Re\n0.001862 0.668036 0.267197 Re\n0.499492 0.833983 0.473576 O\n0.999507 0.333430 0.473320 O\n0.500509 0.166016 0.526434 O\n0.000487 0.666567 0.526663 O\n0.749901 0.909703 0.824034 O\n0.250112 0.408824 0.823491 O\n0.255200 0.918642 0.821472 O\n0.754362 0.419010 0.819692 O\n0.744801 0.081356 0.178540 O\n0.245622 0.580990 0.180302 O\n0.509634 0.333379 0.182645 O\n0.011248 0.833417 0.182164 O\n0.250105 0.090300 0.175982 O\n0.749891 0.591171 0.176500 O\n0.490373 0.666618 0.817368 O\n0.988752 0.166591 0.817820 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Co",
"Re",
"O"
],
"chemical_system": "Co-O-Re",
"density": 4.776586351016438,
"density_atomic": 0.05656964890862969,
"volume": 388.9011232071462,
"volume_molar": 10.645533207616078,
"formula_full": "Co2 Re4 O16",
"formula_reduced": "Co(ReO4)2",
"formula_anonymous": "AB2C8",
"energy": -188.00073514,
"energy_per_atom": -8.54548796090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.73273514,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.59e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.667000Z",
"spacegroup": 147
},
{
"id": "mp-1247484",
"created_at": "2022-09-04T14:44:13.590949Z",
"structure_string": "V2 Ni4 N6\n1.0\n5.657563 -0.314519 0.000000\n-3.101659 5.371622 0.000000\n0.000000 0.000000 3.986872\nV Ni N\n2 4 6\ndirect\n0.000000 0.684796 0.428693 V\n0.000000 0.315204 0.928693 V\n0.302565 0.303997 0.428649 Ni\n0.697435 0.001432 0.428649 Ni\n0.697435 0.696003 0.928649 Ni\n0.302565 0.998568 0.928649 Ni\n0.338545 0.331618 0.928664 N\n0.661455 0.993073 0.928664 N\n0.661455 0.668382 0.428664 N\n0.338545 0.006927 0.428664 N\n0.000000 0.634689 0.928680 N\n0.000000 0.365311 0.428680 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"V",
"Ni",
"N"
],
"chemical_system": "N-Ni-V",
"density": 5.956905575892784,
"density_atomic": 0.10232544830705326,
"volume": 117.27287980201152,
"volume_molar": 5.885281579152286,
"formula_full": "V2 Ni4 N6",
"formula_reduced": "VNi2N3",
"formula_anonymous": "AB2C3",
"energy": -94.27001224,
"energy_per_atom": -7.855834353333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.10401224,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3518557,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.202000Z",
"spacegroup": 63
},
{
"id": "mp-755947",
"created_at": "2022-09-04T14:44:13.752875Z",
"structure_string": "Li3 Cr4 S8\n1.0\n6.793219 -3.484774 0.000000\n6.793219 3.484774 0.000000\n5.005606 0.000000 5.765014\nLi Cr S\n3 4 8\ndirect\n0.137822 0.642442 0.642442 Li\n0.642442 0.137822 0.642442 Li\n0.642442 0.642442 0.137822 Li\n0.998615 0.998615 0.998615 Cr\n0.487795 0.004609 0.487795 Cr\n0.004609 0.487795 0.487795 Cr\n0.487795 0.487795 0.004609 Cr\n0.731473 0.731473 0.731473 S\n0.233817 0.233817 0.729427 S\n0.764614 0.263448 0.764614 S\n0.263448 0.764614 0.764614 S\n0.233817 0.729427 0.233817 S\n0.729427 0.233817 0.233817 S\n0.764614 0.764614 0.263448 S\n0.259094 0.259094 0.259094 S\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"Cr",
"S"
],
"chemical_system": "Cr-Li-S",
"density": 2.952591145015549,
"density_atomic": 0.054955436746898845,
"volume": 272.9484267240667,
"volume_molar": 10.958225639685834,
"formula_full": "Li3 Cr4 S8",
"formula_reduced": "Li3(CrS2)4",
"formula_anonymous": "A3B4C8",
"energy": -94.65412334,
"energy_per_atom": -6.310274889333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.63012334,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9889122,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.523000Z",
"spacegroup": 160
}
]
}