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=decomposes_to&page=17",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=15",
"results": [
{
"id": "mp-1229026",
"created_at": "2022-09-04T14:45:21.240176Z",
"structure_string": "Al4 Fe4 Bi4 O18\n1.0\n5.974973 0.000000 0.000000\n0.000000 7.952352 0.000000\n0.000000 0.000000 8.446134\nAl Fe Bi O\n4 4 4 18\ndirect\n0.500000 0.856628 0.157606 Al\n0.500000 0.143372 0.842394 Al\n0.500000 0.356628 0.342394 Al\n0.500000 0.643372 0.657606 Al\n0.263302 0.000000 0.500000 Fe\n0.736698 0.500000 0.000000 Fe\n0.736698 0.000000 0.500000 Fe\n0.263302 0.500000 0.000000 Fe\n0.000000 0.682042 0.319662 Bi\n0.000000 0.317958 0.680338 Bi\n0.000000 0.182042 0.180338 Bi\n0.000000 0.817958 0.819662 Bi\n0.252950 0.875772 0.282547 O\n0.252950 0.124228 0.717453 O\n0.747050 0.375772 0.217453 O\n0.747050 0.624228 0.782547 O\n0.747050 0.124228 0.717453 O\n0.747050 0.875772 0.282547 O\n0.252950 0.624228 0.782547 O\n0.252950 0.375772 0.217453 O\n0.000000 0.654007 0.058755 O\n0.000000 0.345993 0.941245 O\n0.000000 0.154007 0.441245 O\n0.000000 0.845993 0.558755 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.645535 0.089308 O\n0.500000 0.354465 0.910692 O\n0.500000 0.145535 0.410692 O\n0.500000 0.854465 0.589308 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Al",
"Fe",
"Bi",
"O"
],
"chemical_system": "Al-Bi-Fe-O",
"density": 6.021259349908264,
"density_atomic": 0.07475353677093878,
"volume": 401.3188043788025,
"volume_molar": 8.05599443201351,
"formula_full": "Al4 Fe4 Bi4 O18",
"formula_reduced": "Al2Fe2Bi2O9",
"formula_anonymous": "A2B2C2D9",
"energy": -221.31885979,
"energy_per_atom": -7.377295326333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.92885979,
"band_gap": 2.32,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9998213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.305000Z",
"spacegroup": 55
},
{
"id": "mp-554226",
"created_at": "2022-09-04T14:45:21.242695Z",
"structure_string": "Rb16 U8 Mo16 O80\n1.0\n13.925516 0.000000 0.000000\n0.000000 12.525703 0.000000\n0.000000 1.158429 13.867016\nRb U Mo O\n16 8 16 80\ndirect\n0.043799 0.733229 0.814097 Rb\n0.844368 0.456588 0.786128 Rb\n0.375300 0.241917 0.216714 Rb\n0.173681 0.963054 0.305410 Rb\n0.655632 0.456588 0.286128 Rb\n0.956201 0.266771 0.185903 Rb\n0.344368 0.543412 0.713872 Rb\n0.875300 0.758083 0.283286 Rb\n0.624700 0.758083 0.783286 Rb\n0.124700 0.241917 0.716714 Rb\n0.543799 0.266771 0.685903 Rb\n0.826319 0.036946 0.694590 Rb\n0.155632 0.543412 0.213872 Rb\n0.456201 0.733229 0.314097 Rb\n0.326319 0.963054 0.805410 Rb\n0.673681 0.036946 0.194590 Rb\n0.320832 0.668524 0.988121 U\n0.182302 0.156115 0.028105 U\n0.679168 0.331476 0.011879 U\n0.317698 0.156115 0.528105 U\n0.817698 0.843885 0.971895 U\n0.820832 0.331476 0.511879 U\n0.179168 0.668524 0.488121 U\n0.682302 0.843885 0.471895 U\n0.595998 0.641175 0.049517 Mo\n0.088572 0.849212 0.060123 Mo\n0.372870 0.446757 0.425526 Mo\n0.872870 0.553243 0.074474 Mo\n0.627130 0.553243 0.574474 Mo\n0.116056 0.944222 0.594198 Mo\n0.588572 0.150788 0.439877 Mo\n0.904002 0.641175 0.549517 Mo\n0.411428 0.849212 0.560123 Mo\n0.095998 0.358825 0.450483 Mo\n0.883944 0.055778 0.405802 Mo\n0.911428 0.150788 0.939877 Mo\n0.616056 0.055778 0.905802 Mo\n0.383944 0.944222 0.094198 Mo\n0.404002 0.358825 0.950483 Mo\n0.127130 0.446757 0.925526 Mo\n0.833512 0.363842 0.381964 O\n0.192199 0.129180 0.900705 O\n0.829979 0.922897 0.435529 O\n0.508289 0.317758 0.022532 O\n0.299993 0.293114 0.008423 O\n0.331551 0.755614 0.509072 O\n0.887298 0.497995 0.552636 O\n0.491299 0.042568 0.892254 O\n0.807801 0.870820 0.099295 O\n0.845924 0.028324 0.925015 O\n0.840701 0.105258 0.291358 O\n0.333512 0.636158 0.118036 O\n0.918289 0.673260 0.668842 O\n0.194676 0.702368 0.358373 O\n0.855023 0.152713 0.494414 O\n0.387298 0.502005 0.947364 O\n0.355023 0.847287 0.005586 O\n0.991299 0.957432 0.607746 O\n0.144977 0.847287 0.505586 O\n0.488586 0.124787 0.521487 O\n0.692199 0.870820 0.599295 O\n0.200007 0.293114 0.508423 O\n0.398134 0.318019 0.493691 O\n0.008289 0.682242 0.477468 O\n0.191784 0.421028 0.820587 O\n0.654076 0.028324 0.425015 O\n0.612702 0.497995 0.052636 O\n0.168449 0.755614 0.009072 O\n0.950042 0.203507 0.824841 O\n0.898134 0.681981 0.006309 O\n0.303083 0.539337 0.493371 O\n0.981496 0.491218 0.114551 O\n0.549958 0.203507 0.324841 O\n0.988586 0.875213 0.978513 O\n0.049958 0.796493 0.175159 O\n0.694676 0.297632 0.141627 O\n0.112702 0.502005 0.447364 O\n0.805324 0.297632 0.641627 O\n0.644977 0.152713 0.994414 O\n0.668449 0.244386 0.490928 O\n0.491711 0.682242 0.977468 O\n0.329979 0.077103 0.064471 O\n0.196917 0.539337 0.993371 O\n0.803083 0.460663 0.006629 O\n0.671537 0.822081 0.343490 O\n0.511414 0.875213 0.478513 O\n0.659299 0.105258 0.791358 O\n0.666488 0.363842 0.881964 O\n0.328463 0.177919 0.656510 O\n0.171537 0.177919 0.156510 O\n0.450042 0.796493 0.675159 O\n0.305324 0.702368 0.858373 O\n0.081711 0.326740 0.331158 O\n0.991711 0.317758 0.522532 O\n0.508701 0.957432 0.107746 O\n0.159299 0.894742 0.708642 O\n0.018504 0.508782 0.885449 O\n0.170021 0.077103 0.564471 O\n0.154076 0.971676 0.074985 O\n0.691784 0.578972 0.679413 O\n0.481496 0.508782 0.385449 O\n0.345924 0.971676 0.574985 O\n0.418289 0.326740 0.831158 O\n0.308216 0.421028 0.320587 O\n0.518504 0.491218 0.614551 O\n0.831551 0.244386 0.990928 O\n0.808216 0.578972 0.179413 O\n0.601866 0.681981 0.506309 O\n0.307801 0.129180 0.400705 O\n0.166488 0.636158 0.618036 O\n0.340701 0.894742 0.208642 O\n0.101866 0.318019 0.993691 O\n0.828463 0.822081 0.843490 O\n0.799993 0.706886 0.491577 O\n0.696917 0.460663 0.506629 O\n0.700007 0.706886 0.991577 O\n0.011414 0.124787 0.021487 O\n0.008701 0.042568 0.392254 O\n0.581711 0.673260 0.168842 O\n0.670021 0.922897 0.935529 O\n",
"nsites": 120,
"nelements": 4,
"elements": [
"Rb",
"U",
"Mo",
"O"
],
"chemical_system": "Mo-O-Rb-U",
"density": 4.178641833221424,
"density_atomic": 0.049611781573687945,
"volume": 2418.780301645992,
"volume_molar": 12.13852953668952,
"formula_full": "Rb16 U8 Mo16 O80",
"formula_reduced": "Rb2U(MoO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -981.43011968,
"energy_per_atom": -8.178584330666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -875.23811968,
"band_gap": 2.2880000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023493,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.517000Z",
"spacegroup": 14
},
{
"id": "mp-19022",
"created_at": "2022-09-04T14:45:21.252263Z",
"structure_string": "Na8 Fe2 O8\n1.0\n5.828618 0.000000 0.000000\n-2.068104 -5.449855 0.000000\n-2.612059 0.652682 -7.927581\nNa Fe O\n8 2 8\ndirect\n0.413985 0.216172 0.371473 Na\n0.586015 0.783828 0.628527 Na\n0.791832 0.743738 0.018972 Na\n0.208168 0.256262 0.981028 Na\n0.950554 0.724449 0.432324 Na\n0.049446 0.275551 0.567676 Na\n0.759567 0.236972 0.169322 Na\n0.240433 0.763028 0.830678 Na\n0.594004 0.279742 0.749910 Fe\n0.405996 0.720258 0.250090 Fe\n0.238008 0.892470 0.101608 O\n0.761992 0.107530 0.898392 O\n0.687191 0.971786 0.383279 O\n0.312809 0.028214 0.616721 O\n0.436583 0.474585 0.801453 O\n0.563417 0.525415 0.198547 O\n0.171383 0.501507 0.337695 O\n0.828617 0.498493 0.662305 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 2.793297926774838,
"density_atomic": 0.07147946220625612,
"volume": 251.82058516417572,
"volume_molar": 8.42499450069019,
"formula_full": "Na8 Fe2 O8",
"formula_reduced": "Na4FeO4",
"formula_anonymous": "AB4C4",
"energy": -96.51949325,
"energy_per_atom": -5.3621940694444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.51149325,
"band_gap": 0.3338000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0007275,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.693000Z",
"spacegroup": 2
},
{
"id": "mp-1225366",
"created_at": "2022-09-04T14:45:21.307512Z",
"structure_string": "Dy2 Fe1 Co3\n1.0\n4.276840 -2.604571 0.000000\n4.276840 2.604571 0.000000\n2.690672 0.000000 4.223202\nDy Fe Co\n2 1 3\ndirect\n0.626970 0.626970 0.626970 Dy\n0.373030 0.373030 0.373030 Dy\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Dy",
"Fe",
"Co"
],
"chemical_system": "Co-Dy-Fe",
"density": 9.841822599311428,
"density_atomic": 0.06377055491194401,
"volume": 94.08731048812342,
"volume_molar": 9.44345045815506,
"formula_full": "Dy2 Fe1 Co3",
"formula_reduced": "Dy2FeCo3",
"formula_anonymous": "AB2C3",
"energy": -40.17433836,
"energy_per_atom": -6.69572306,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.17433836,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.7726218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.473000Z",
"spacegroup": 166
},
{
"id": "mp-1099270",
"created_at": "2022-09-04T14:45:21.309498Z",
"structure_string": "Mg6 Zn1 Fe1\n1.0\n3.074598 -5.270139 0.000000\n3.074598 5.270139 0.000000\n0.000000 0.000000 4.754083\nMg Zn Fe\n6 1 1\ndirect\n0.332434 0.165116 0.500000 Mg\n0.834884 0.667566 0.500000 Mg\n0.168229 0.345959 0.000000 Mg\n0.654041 0.831771 0.000000 Mg\n0.670304 0.329696 0.000000 Mg\n0.174934 0.825066 0.000000 Mg\n0.832980 0.167020 0.500000 Zn\n0.332198 0.667802 0.500000 Fe\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"Fe"
],
"chemical_system": "Fe-Mg-Zn",
"density": 2.8786562257541126,
"density_atomic": 0.051925755184533545,
"volume": 154.06612713805762,
"volume_molar": 11.597598799667987,
"formula_full": "Mg6 Zn1 Fe1",
"formula_reduced": "Mg6ZnFe",
"formula_anonymous": "ABC6",
"energy": -18.30533936,
"energy_per_atom": -2.28816742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.30533936,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.486223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.342000Z",
"spacegroup": 38
},
{
"id": "mp-1204348",
"created_at": "2022-09-04T14:45:21.327950Z",
"structure_string": "Ca4 B24 O60\n1.0\n14.517301 0.000000 0.000000\n0.000000 6.600619 0.000000\n0.000000 6.406582 11.382197\nCa B O\n4 24 60\ndirect\n0.785530 0.344924 0.299831 Ca\n0.285530 0.655076 0.200169 Ca\n0.214470 0.655076 0.700169 Ca\n0.714470 0.344924 0.799831 Ca\n0.737480 0.722422 0.864514 B\n0.237480 0.277578 0.635486 B\n0.262520 0.277578 0.135486 B\n0.762520 0.722422 0.364514 B\n0.808916 0.420604 0.048826 B\n0.308916 0.579396 0.451174 B\n0.191084 0.579396 0.951174 B\n0.691084 0.420604 0.548826 B\n0.776729 0.818574 0.014897 B\n0.276729 0.181426 0.485103 B\n0.223271 0.181426 0.985103 B\n0.723271 0.818574 0.514897 B\n0.814935 0.983812 0.150500 B\n0.314935 0.016188 0.349500 B\n0.185065 0.016188 0.849500 B\n0.685065 0.983812 0.650500 B\n0.960073 0.211576 0.084691 B\n0.460073 0.788424 0.415309 B\n0.039927 0.788424 0.915309 B\n0.539927 0.211576 0.584691 B\n0.525818 0.469433 0.240914 B\n0.025818 0.530567 0.259086 B\n0.474182 0.530567 0.759086 B\n0.974182 0.469433 0.740914 B\n0.784910 0.771463 0.253827 O\n0.284910 0.228537 0.246173 O\n0.215090 0.228537 0.746173 O\n0.715090 0.771463 0.753827 O\n0.755031 0.489649 0.940704 O\n0.255031 0.510351 0.559296 O\n0.244969 0.510351 0.059296 O\n0.744969 0.489649 0.440704 O\n0.742651 0.888269 0.901127 O\n0.242651 0.111731 0.598873 O\n0.257349 0.111731 0.098873 O\n0.757349 0.888269 0.401127 O\n0.796624 0.590149 0.090000 O\n0.296624 0.409851 0.410000 O\n0.203376 0.409851 0.910000 O\n0.703376 0.590149 0.590000 O\n0.907795 0.408328 0.021997 O\n0.407795 0.591672 0.478003 O\n0.092205 0.591672 0.978003 O\n0.592205 0.408328 0.521997 O\n0.783125 0.196229 0.150230 O\n0.283125 0.803771 0.349770 O\n0.216875 0.803771 0.849770 O\n0.716875 0.196229 0.650230 O\n0.783771 0.990945 0.042225 O\n0.283771 0.009055 0.457775 O\n0.216229 0.009055 0.957775 O\n0.716229 0.990945 0.542225 O\n0.917919 0.998082 0.153576 O\n0.417919 0.001918 0.346424 O\n0.082081 0.001918 0.846424 O\n0.582081 0.998082 0.653576 O\n0.054451 0.209923 0.082917 O\n0.554451 0.790077 0.417083 O\n0.945549 0.790077 0.917083 O\n0.445549 0.209923 0.582917 O\n0.596361 0.299209 0.296202 O\n0.096361 0.700791 0.203798 O\n0.403639 0.700791 0.703798 O\n0.903639 0.299209 0.796202 O\n0.614713 0.547665 0.192596 O\n0.114713 0.452335 0.307404 O\n0.385287 0.452335 0.807404 O\n0.885287 0.547665 0.692596 O\n0.441204 0.526340 0.236446 O\n0.941204 0.473660 0.263554 O\n0.558796 0.473660 0.763554 O\n0.058796 0.526340 0.736446 O\n0.924357 0.137046 0.451448 O\n0.424357 0.862954 0.048552 O\n0.075643 0.862954 0.548552 O\n0.575643 0.137046 0.951448 O\n0.003973 0.807131 0.415022 O\n0.503973 0.192869 0.084978 O\n0.996027 0.192869 0.584978 O\n0.496027 0.807131 0.915022 O\n0.580567 0.171702 0.041881 O\n0.080567 0.828298 0.458119 O\n0.419433 0.828298 0.958119 O\n0.919433 0.171702 0.541881 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Ca",
"B",
"O"
],
"chemical_system": "B-Ca-O",
"density": 2.100630698002597,
"density_atomic": 0.08068374115570989,
"volume": 1090.6782300807124,
"volume_molar": 7.463883892515588,
"formula_full": "Ca4 B24 O60",
"formula_reduced": "Ca(B2O5)3",
"formula_anonymous": "AB6C15",
"energy": -615.20039939,
"energy_per_atom": -6.990913629431819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -615.20039939,
"band_gap": 0.0360999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9977984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.031000Z",
"spacegroup": 14
},
{
"id": "mp-556870",
"created_at": "2022-09-04T14:45:21.328340Z",
"structure_string": "Mg2 Al4 O8\n1.0\n1.403216 -4.636077 0.000000\n1.403216 4.636077 0.000000\n0.000000 0.000000 9.462064\nMg Al O\n2 4 8\ndirect\n0.389122 0.610878 0.250000 Mg\n0.610878 0.389122 0.750000 Mg\n0.865437 0.134563 0.926727 Al\n0.134563 0.865437 0.426727 Al\n0.134563 0.865437 0.073273 Al\n0.865437 0.134563 0.573273 Al\n0.230106 0.769894 0.890049 O\n0.230106 0.769894 0.609951 O\n0.769894 0.230106 0.390049 O\n0.951679 0.048321 0.750000 O\n0.769894 0.230106 0.109951 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.048321 0.951679 0.250000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-O",
"density": 3.8378516490266223,
"density_atomic": 0.11372003645933818,
"volume": 123.10935201824219,
"volume_molar": 5.295584619473176,
"formula_full": "Mg2 Al4 O8",
"formula_reduced": "MgAl2O4",
"formula_anonymous": "AB2C4",
"energy": -103.49622615,
"energy_per_atom": -7.392587582142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.00022615,
"band_gap": 4.8621,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006924,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.520000Z",
"spacegroup": 63
},
{
"id": "mp-1388415",
"created_at": "2022-09-04T14:45:21.347878Z",
"structure_string": "Cr2 F10\n1.0\n3.096574 4.386282 0.000000\n-3.096574 4.386282 0.000000\n0.000000 3.150563 6.773636\nCr F\n2 10\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.076264 0.923736 0.750000 F\n0.923736 0.076264 0.250000 F\n0.201816 0.244810 0.887835 F\n0.755190 0.798184 0.612165 F\n0.726904 0.286921 0.550465 F\n0.713079 0.273096 0.949535 F\n0.273097 0.713079 0.449535 F\n0.286921 0.726903 0.050465 F\n0.244810 0.201816 0.387835 F\n0.798184 0.755190 0.112165 F\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Cr",
"F"
],
"chemical_system": "Cr-F",
"density": 2.652964590189428,
"density_atomic": 0.0652155832745183,
"volume": 184.00510119624678,
"volume_molar": 9.234205166348687,
"formula_full": "Cr2 F10",
"formula_reduced": "CrF5",
"formula_anonymous": "AB5",
"energy": -65.50037216999999,
"energy_per_atom": -5.458364347499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.88237217,
"band_gap": 0.7746999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0002797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.484000Z",
"spacegroup": 15
},
{
"id": "mp-1029236",
"created_at": "2022-09-04T14:45:21.355391Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n1.750330 -3.031660 0.000000\n1.750330 3.031660 0.000000\n0.000000 0.000000 39.612175\nTe Mo W Se\n6 2 2 2\ndirect\n0.000000 0.000000 0.328306 Te\n0.000000 0.000000 0.704034 Te\n0.333333 0.666667 0.047699 Te\n0.333333 0.666667 0.140144 Te\n0.000000 0.000000 0.235299 Te\n0.000000 0.000000 0.611014 Te\n0.000000 0.000000 0.093903 Mo\n0.000000 0.000000 0.469666 Mo\n0.333333 0.666667 0.281821 W\n0.333333 0.666667 0.657531 W\n0.333333 0.666667 0.428777 Se\n0.333333 0.666667 0.510553 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 5.858070053978392,
"density_atomic": 0.028544479698349414,
"volume": 420.3965224384139,
"volume_molar": 21.097391942821893,
"formula_full": "Te6 Mo2 W2 Se2",
"formula_reduced": "Te3MoWSe",
"formula_anonymous": "ABCD3",
"energy": -80.00805109,
"energy_per_atom": -6.667337590833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.53205109,
"band_gap": 1.1379,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0343213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.358000Z",
"spacegroup": 156
},
{
"id": "mp-1072737",
"created_at": "2022-09-04T14:45:37.788357Z",
"structure_string": "Nd2 Ag4\n1.0\n-2.396574 3.634137 4.146398\n2.396574 -3.634137 4.146398\n2.396574 3.634137 -4.146398\nNd Ag\n2 4\ndirect\n0.714549 0.964549 0.750000 Nd\n0.285451 0.035451 0.250000 Nd\n0.703388 0.664947 0.038441 Ag\n0.296612 0.335053 0.961559 Ag\n0.873493 0.335053 0.538441 Ag\n0.126507 0.664947 0.461559 Ag\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Nd",
"Ag"
],
"chemical_system": "Ag-Nd",
"density": 8.276227476884996,
"density_atomic": 0.04153633121721049,
"volume": 144.45185273161326,
"volume_molar": 14.498489836542758,
"formula_full": "Nd2 Ag4",
"formula_reduced": "NdAg2",
"formula_anonymous": "AB2",
"energy": -22.544453,
"energy_per_atom": -3.7574088333333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.544453,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004971,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.338000Z",
"spacegroup": 74
},
{
"id": "mp-761284",
"created_at": "2022-09-04T14:45:21.272620Z",
"structure_string": "Eu4 Mn4 O14\n1.0\n0.000000 5.080587 5.080587\n5.080587 0.000000 5.080587\n5.080587 5.080587 0.000000\nEu Mn O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Eu\n0.125000 0.125000 0.625000 Eu\n0.625000 0.125000 0.125000 Eu\n0.125000 0.125000 0.125000 Eu\n0.625000 0.625000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.298968 0.701032 0.701032 O\n0.548968 0.951032 0.951032 O\n0.701032 0.701032 0.298968 O\n0.298968 0.298968 0.701032 O\n0.000000 0.000000 0.000000 O\n0.298968 0.701032 0.298968 O\n0.701032 0.298968 0.701032 O\n0.951032 0.548968 0.951032 O\n0.548968 0.548968 0.951032 O\n0.951032 0.951032 0.548968 O\n0.250000 0.250000 0.250000 O\n0.548968 0.951032 0.548968 O\n0.701032 0.298968 0.298968 O\n0.951032 0.548968 0.548968 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Eu",
"Mn",
"O"
],
"chemical_system": "Eu-Mn-O",
"density": 6.657756549473395,
"density_atomic": 0.0838785679674751,
"volume": 262.2839246436677,
"volume_molar": 7.179594151315454,
"formula_full": "Eu4 Mn4 O14",
"formula_reduced": "Eu2Mn2O7",
"formula_anonymous": "A2B2C7",
"energy": -202.06695109000003,
"energy_per_atom": -9.18486141318182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.77695109,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9987918,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.974000Z",
"spacegroup": 227
},
{
"id": "mp-1215850",
"created_at": "2022-09-04T14:45:20.672748Z",
"structure_string": "Zr4 W8 Cl4 O40\n1.0\n-5.880323 5.928875 6.243974\n5.880323 -5.928875 6.243974\n5.880324 5.928875 -6.243974\nZr W Cl O\n4 8 4 40\ndirect\n0.242128 0.742128 0.500000 Zr\n0.742128 0.242128 0.500000 Zr\n0.494785 0.494785 0.000000 Zr\n0.994785 0.994785 0.000000 Zr\n0.174560 0.521172 0.682289 W\n0.674560 0.992271 0.653388 W\n0.296891 0.433793 0.200679 W\n0.733114 0.933793 0.136902 W\n0.838883 0.492271 0.317711 W\n0.338883 0.021172 0.346612 W\n0.233114 0.096212 0.799321 W\n0.796891 0.596212 0.863098 W\n0.042580 0.409788 0.940719 Cl\n0.969069 0.909788 0.367208 Cl\n0.469069 0.101861 0.059281 Cl\n0.542580 0.601861 0.632792 Cl\n0.063311 0.563311 0.500000 O\n0.563311 0.063311 0.500000 O\n0.316832 0.316832 0.000000 O\n0.816832 0.816832 0.000000 O\n0.210172 0.392366 0.494304 O\n0.710172 0.215867 0.817806 O\n0.465324 0.452547 0.348703 O\n0.603844 0.952547 0.987222 O\n0.898061 0.715867 0.505696 O\n0.398061 0.892366 0.182194 O\n0.103844 0.116621 0.651297 O\n0.965324 0.616621 0.012778 O\n0.483340 0.883009 0.624640 O\n0.983340 0.358700 0.600331 O\n0.617911 0.739149 0.101795 O\n0.137354 0.239149 0.121238 O\n0.258370 0.858700 0.375360 O\n0.758370 0.383009 0.399669 O\n0.637354 0.516116 0.898205 O\n0.117911 0.016116 0.878762 O\n0.237831 0.919844 0.676454 O\n0.737831 0.061377 0.317987 O\n0.309949 0.476203 0.809241 O\n0.166962 0.976203 0.166254 O\n0.243390 0.561377 0.323546 O\n0.743390 0.419844 0.682013 O\n0.666962 0.500708 0.190759 O\n0.809949 0.000708 0.833746 O\n0.344681 0.654040 0.658983 O\n0.844681 0.185699 0.690641 O\n0.384237 0.577331 0.139128 O\n0.938204 0.077331 0.193095 O\n0.995057 0.685699 0.341017 O\n0.495057 0.154040 0.309359 O\n0.438204 0.245109 0.860872 O\n0.884237 0.745109 0.806905 O\n0.184560 0.686059 0.829858 O\n0.684560 0.854701 0.498500 O\n0.856201 0.354701 0.170142 O\n0.356201 0.186059 0.501500 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Zr",
"W",
"Cl",
"O"
],
"chemical_system": "Cl-O-W-Zr",
"density": 4.991433262929216,
"density_atomic": 0.0643122104183398,
"volume": 870.7522200796659,
"volume_molar": 9.363915065004011,
"formula_full": "Zr4 W8 Cl4 O40",
"formula_reduced": "ZrW2ClO10",
"formula_anonymous": "ABC2D10",
"energy": -437.15877907,
"energy_per_atom": -7.806406769107142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.17477907,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.8023341,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.996000Z",
"spacegroup": 45
}
]
}