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=-density_atomic&page=73",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density_atomic&page=71",
"results": [
{
"id": "mp-1638688",
"created_at": "2022-09-04T14:45:14.744631Z",
"structure_string": "Li7 Co5 O12\n1.0\n4.925365 0.030823 -0.632414\n-0.695648 6.369723 0.776116\n0.000838 -0.003544 6.482383\nLi Co O\n7 5 12\ndirect\n0.494683 0.167118 0.830981 Li\n0.255862 0.411490 0.074781 Li\n0.750887 0.925756 0.588519 Li\n0.238403 0.750918 0.747939 Li\n0.257413 0.084790 0.425395 Li\n0.760631 0.251871 0.250434 Li\n0.737347 0.575400 0.912743 Li\n0.000534 0.668795 0.332203 Co\n0.995691 0.003325 0.997432 Co\n0.001695 0.333071 0.669154 Co\n0.500657 0.836697 0.163463 Co\n0.504559 0.484030 0.512985 Co\n0.368757 0.780113 0.431067 O\n0.635973 0.569926 0.215397 O\n0.894766 0.271486 0.949408 O\n0.108128 0.051479 0.723842 O\n0.357332 0.094827 0.120118 O\n0.356280 0.456968 0.780204 O\n0.646158 0.879611 0.904396 O\n0.638139 0.222339 0.541572 O\n0.881093 0.616272 0.608337 O\n0.864086 0.943044 0.272178 O\n0.118495 0.390235 0.388992 O\n0.132431 0.730437 0.058457 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.366959327788659,
"density_atomic": 0.11792015557365867,
"volume": 203.5275469511099,
"volume_molar": 5.106964734487887,
"formula_full": "Li7 Co5 O12",
"formula_reduced": "Li7Co5O12",
"formula_anonymous": "A5B7C12",
"energy": -149.802974,
"energy_per_atom": -6.241790583333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.368974,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.000078,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.206000Z",
"spacegroup": 5
},
{
"id": "mp-625472",
"created_at": "2022-09-04T14:46:01.900518Z",
"structure_string": "Tm2 H6 O6\n1.0\n3.150456 -5.456749 0.000000\n3.150456 5.456749 0.000000\n0.000000 0.000000 3.453081\nTm H O\n2 6 6\ndirect\n0.333333 0.666667 0.250000 Tm\n0.666667 0.333333 0.750000 Tm\n0.857965 0.720994 0.250000 H\n0.863029 0.142035 0.250000 H\n0.279006 0.136971 0.250000 H\n0.142035 0.279006 0.750000 H\n0.136971 0.857965 0.750000 H\n0.720994 0.863029 0.750000 H\n0.913477 0.602044 0.250000 O\n0.688567 0.086523 0.250000 O\n0.397956 0.311433 0.250000 O\n0.086523 0.397956 0.750000 O\n0.311433 0.913477 0.750000 O\n0.602044 0.688567 0.750000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Tm",
"H",
"O"
],
"chemical_system": "H-O-Tm",
"density": 6.152777397001209,
"density_atomic": 0.11791902458841316,
"volume": 118.72554109793454,
"volume_molar": 5.107013716420906,
"formula_full": "Tm2 H6 O6",
"formula_reduced": "Tm(HO)3",
"formula_anonymous": "AB3C3",
"energy": -90.54425359,
"energy_per_atom": -6.467446685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.42225359,
"band_gap": 3.612,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.340000Z",
"spacegroup": 176
},
{
"id": "mp-1182011",
"created_at": "2022-09-04T14:43:39.820835Z",
"structure_string": "Cr2 H24 N6 O6 F12\n1.0\n6.663184 0.034002 0.754428\n2.393556 6.629929 0.465543\n0.040379 0.074288 9.622947\nCr H N O F\n2 24 6 6 12\ndirect\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.300695 0.894645 0.640300 H\n0.699305 0.105355 0.359700 H\n0.264034 0.147270 0.630192 H\n0.735966 0.852730 0.369808 H\n0.048639 0.070796 0.647458 H\n0.951361 0.929204 0.352542 H\n0.328655 0.915859 0.424212 H\n0.671345 0.084141 0.575788 H\n0.914001 0.713920 0.795213 H\n0.085999 0.286080 0.204787 H\n0.769332 0.624979 0.698349 H\n0.230668 0.375021 0.301651 H\n0.021082 0.621881 0.631963 H\n0.978918 0.378119 0.368037 H\n0.949514 0.392666 0.873449 H\n0.050486 0.607334 0.126551 H\n0.610403 0.220008 0.863775 H\n0.389597 0.779992 0.136225 H\n0.345807 0.249090 0.872741 H\n0.654193 0.750910 0.127259 H\n0.419180 0.457153 0.862649 H\n0.580820 0.542847 0.137351 H\n0.553689 0.190750 0.080310 H\n0.446311 0.809250 0.919690 H\n0.204774 0.038301 0.603635 N\n0.795226 0.961699 0.396365 N\n0.921749 0.607963 0.723904 N\n0.078251 0.392037 0.276096 N\n0.453813 0.310508 0.901780 N\n0.546187 0.689492 0.098220 N\n0.207740 0.043433 0.455815 O\n0.792260 0.956567 0.544185 O\n0.023677 0.410309 0.778155 O\n0.976323 0.589691 0.221845 O\n0.434772 0.316661 0.049913 O\n0.565228 0.683339 0.950087 O\n0.808110 0.391635 0.496069 F\n0.191890 0.608365 0.503931 F\n0.519236 0.733921 0.381002 F\n0.480764 0.266079 0.618998 F\n0.515944 0.346193 0.334898 F\n0.484056 0.653807 0.665102 F\n0.852031 0.045253 0.830717 F\n0.147969 0.954747 0.169283 F\n0.089099 0.708987 0.979734 F\n0.910901 0.291013 0.020266 F\n0.736583 0.996002 0.112152 F\n0.263417 0.003998 0.887848 F\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Cr",
"H",
"N",
"O",
"F"
],
"chemical_system": "Cr-F-H-N-O",
"density": 2.0998237646720534,
"density_atomic": 0.11791709816736064,
"volume": 424.0267168806564,
"volume_molar": 5.107097150111962,
"formula_full": "Cr2 H24 N6 O6 F12",
"formula_reduced": "CrH12N3(OF2)3",
"formula_anonymous": "AB3C3D6E12",
"energy": -270.09715484,
"energy_per_atom": -5.401943096799999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.26715484,
"band_gap": 4.1373,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0031552,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.449000Z",
"spacegroup": 2
},
{
"id": "mp-1238482",
"created_at": "2022-09-04T14:45:58.144716Z",
"structure_string": "Mn2 Al4 P4 H40 O32\n1.0\n-7.016983 0.000000 0.000000\n3.484070 9.750789 0.000000\n-0.098107 -3.449644 -10.165614\nMn Al P H O\n2 4 4 40 32\ndirect\n0.855035 0.228338 0.490557 Mn\n0.144965 0.771662 0.509443 Mn\n0.989682 0.248089 0.997415 Al\n0.010318 0.751911 0.002585 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.847728 0.410718 0.824162 P\n0.152272 0.589282 0.175838 P\n0.904164 0.041711 0.170823 P\n0.095836 0.958289 0.829177 P\n0.457806 0.166454 0.526889 H\n0.542194 0.833546 0.473111 H\n0.729465 0.950079 0.831095 H\n0.270535 0.049921 0.168905 H\n0.691423 0.689099 0.743837 H\n0.308577 0.310901 0.256163 H\n0.279998 0.342750 0.605141 H\n0.720002 0.657250 0.394859 H\n0.457090 0.583002 0.808350 H\n0.542910 0.416998 0.191650 H\n0.826720 0.452498 0.390037 H\n0.173280 0.547502 0.609963 H\n0.228464 0.090308 0.625828 H\n0.771536 0.909692 0.374172 H\n0.640459 0.222284 0.951419 H\n0.359541 0.777716 0.048581 H\n0.943832 0.035841 0.619857 H\n0.056168 0.964159 0.380143 H\n0.322113 0.238549 0.968139 H\n0.677887 0.761451 0.031861 H\n0.907373 0.347406 0.280494 H\n0.092627 0.652594 0.719506 H\n0.496431 0.145742 0.247937 H\n0.503569 0.854258 0.752063 H\n0.237959 0.537967 0.860308 H\n0.762041 0.462033 0.139692 H\n0.664928 0.461698 0.601205 H\n0.335072 0.538302 0.398795 H\n0.722881 0.625463 0.530210 H\n0.277119 0.374537 0.469790 H\n0.352861 0.215621 0.685057 H\n0.647139 0.784379 0.314943 H\n0.441866 0.293432 0.714810 H\n0.558134 0.706568 0.285190 H\n0.668702 0.611753 0.695378 H\n0.331298 0.388247 0.304622 H\n0.408812 0.032575 0.403827 H\n0.591188 0.967425 0.596173 H\n0.894204 0.168653 0.715182 H\n0.105796 0.831347 0.284818 H\n0.907096 0.079784 0.323023 O\n0.092904 0.920216 0.676977 O\n0.513618 0.130043 0.445228 O\n0.486382 0.869957 0.554772 O\n0.832879 0.354187 0.359211 O\n0.167121 0.645813 0.640789 O\n0.970390 0.060154 0.872989 O\n0.029610 0.939846 0.127011 O\n0.282211 0.324689 0.994237 O\n0.717789 0.675311 0.005763 O\n0.943167 0.303186 0.847668 O\n0.056833 0.696814 0.152332 O\n0.363234 0.511170 0.842793 O\n0.636766 0.488830 0.157207 O\n0.314504 0.038333 0.900527 O\n0.685496 0.961667 0.099473 O\n0.698633 0.173254 0.996514 O\n0.301367 0.826746 0.003486 O\n0.992409 0.815251 0.858565 O\n0.007591 0.184749 0.141435 O\n0.651914 0.397001 0.894791 O\n0.348086 0.602999 0.105209 O\n0.857262 0.094727 0.622918 O\n0.142738 0.905273 0.377082 O\n0.800441 0.367466 0.673188 O\n0.199559 0.632534 0.326812 O\n0.584807 0.889159 0.836731 O\n0.415193 0.110841 0.163269 O\n0.008047 0.566985 0.879214 O\n0.991953 0.433015 0.120786 O\n0.800908 0.636436 0.455482 O\n0.199092 0.363564 0.544518 O\n",
"nsites": 82,
"nelements": 5,
"elements": [
"Mn",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-Mn-O-P",
"density": 2.134325855760231,
"density_atomic": 0.11789355242692706,
"volume": 695.5427019711307,
"volume_molar": 5.1081171412937545,
"formula_full": "Mn2 Al4 P4 H40 O32",
"formula_reduced": "MnAl2P2(H5O4)4",
"formula_anonymous": "AB2C2D16E20",
"energy": -472.70236812,
"energy_per_atom": -5.764663025853658,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -447.38236812,
"band_gap": 1.5294,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0031084,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.069000Z",
"spacegroup": 2
},
{
"id": "mp-765538",
"created_at": "2022-09-04T14:46:41.550935Z",
"structure_string": "Li6 Co4 Ni2 O12\n1.0\n0.000379 -1.488177 2.439090\n-6.750340 -8.001557 -4.904127\n5.882067 -2.772481 -0.025269\nLi Co Ni O\n6 4 2 12\ndirect\n0.333042 0.416234 0.332013 Li\n0.333195 0.917131 0.333630 Li\n0.000520 0.248422 0.995291 Li\n0.002363 0.742561 0.994846 Li\n0.660614 0.092167 0.673351 Li\n0.664491 0.577449 0.667485 Li\n0.002462 0.998643 0.996274 Co\n0.662636 0.332435 0.668354 Co\n0.000553 0.498515 0.995562 Co\n0.664905 0.832846 0.668414 Co\n0.333658 0.664451 0.329894 Ni\n0.331523 0.165207 0.332717 Ni\n0.504238 0.110223 0.996315 O\n0.501338 0.612983 0.995893 O\n0.160634 0.219013 0.667638 O\n0.163170 0.723738 0.669455 O\n0.812507 0.286621 0.356555 O\n0.815377 0.791752 0.365629 O\n0.851723 0.042448 0.307137 O\n0.844640 0.542281 0.308958 O\n0.157136 0.448111 0.680908 O\n0.159544 0.945666 0.680726 O\n0.506532 0.383273 0.982001 O\n0.510645 0.882222 0.978504 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.785000128605728,
"density_atomic": 0.11786498280688541,
"volume": 203.6228184864926,
"volume_molar": 5.109355311973286,
"formula_full": "Li6 Co4 Ni2 O12",
"formula_reduced": "Li3Co2NiO6",
"formula_anonymous": "AB2C3D6",
"energy": -150.73791708,
"energy_per_atom": -6.2807465449999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.85991708,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0005002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.107000Z",
"spacegroup": 12
},
{
"id": "mp-1190456",
"created_at": "2022-09-04T14:41:59.850452Z",
"structure_string": "Mn2 B4 H16\n1.0\n5.599874 0.000000 0.000000\n0.000000 5.599874 0.000000\n0.000000 0.000000 5.952875\nMn B H\n2 4 16\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.251592 0.248408 0.250000 B\n0.248408 0.748408 0.750000 B\n0.751592 0.251592 0.750000 B\n0.748408 0.751592 0.250000 B\n0.465703 0.280920 0.286166 H\n0.034297 0.780920 0.786166 H\n0.719080 0.465703 0.713834 H\n0.780920 0.965703 0.213834 H\n0.534297 0.719080 0.286166 H\n0.965703 0.219080 0.786166 H\n0.280920 0.534297 0.713834 H\n0.219080 0.034297 0.213834 H\n0.675075 0.139716 0.586787 H\n0.824925 0.639716 0.086787 H\n0.860284 0.675075 0.413213 H\n0.639716 0.175075 0.913213 H\n0.324925 0.860284 0.586787 H\n0.175075 0.360284 0.086787 H\n0.139716 0.324925 0.413213 H\n0.360284 0.824925 0.913213 H\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Mn",
"B",
"H"
],
"chemical_system": "B-H-Mn",
"density": 1.5055221054222898,
"density_atomic": 0.11785266483639094,
"volume": 186.6737593973078,
"volume_molar": 5.109889342222547,
"formula_full": "Mn2 B4 H16",
"formula_reduced": "Mn(BH4)2",
"formula_anonymous": "AB2C8",
"energy": -102.42412331,
"energy_per_atom": -4.655641968636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.56012331,
"band_gap": 1.905,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0003962,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.844000Z",
"spacegroup": 118
},
{
"id": "mp-1203990",
"created_at": "2022-09-04T14:42:24.058439Z",
"structure_string": "Cr2 H40 N4 O12 F10\n1.0\n3.513097 -6.084862 0.000000\n3.513097 6.084862 0.000000\n0.000000 0.000000 13.497569\nCr H N O F\n2 40 4 12 10\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.666667 0.333333 0.903104 H\n0.333333 0.666667 0.596896 H\n0.333333 0.666667 0.096896 H\n0.666667 0.333333 0.403104 H\n0.518163 0.312871 0.798266 H\n0.312871 0.518163 0.701734 H\n0.481837 0.687129 0.201734 H\n0.687129 0.481837 0.298266 H\n0.687129 0.205293 0.798266 H\n0.205293 0.687129 0.701734 H\n0.312871 0.794707 0.201734 H\n0.794707 0.312871 0.298266 H\n0.794707 0.481837 0.798266 H\n0.481837 0.794707 0.701734 H\n0.205293 0.518163 0.201734 H\n0.518163 0.205293 0.298266 H\n0.768257 0.582108 0.559964 H\n0.582108 0.768257 0.940036 H\n0.231743 0.417892 0.440036 H\n0.417892 0.231743 0.059964 H\n0.900279 0.738755 0.654185 H\n0.738755 0.900279 0.845815 H\n0.099721 0.261245 0.345815 H\n0.261245 0.099721 0.154185 H\n0.813851 0.231743 0.559964 H\n0.231743 0.813851 0.940036 H\n0.186149 0.768257 0.440036 H\n0.768257 0.186149 0.059964 H\n0.838476 0.099721 0.654185 H\n0.099721 0.838476 0.845815 H\n0.161524 0.900279 0.345815 H\n0.900279 0.161524 0.154185 H\n0.261245 0.161524 0.654185 H\n0.161524 0.261245 0.845815 H\n0.738755 0.838476 0.345815 H\n0.838476 0.738755 0.154185 H\n0.417892 0.186149 0.559964 H\n0.186149 0.417892 0.940036 H\n0.582108 0.813851 0.440036 H\n0.813851 0.582108 0.059964 H\n0.666667 0.333333 0.825641 N\n0.333333 0.666667 0.674359 N\n0.333333 0.666667 0.174359 N\n0.666667 0.333333 0.325641 N\n0.828303 0.734606 0.587708 O\n0.734606 0.828303 0.912292 O\n0.171697 0.265394 0.412292 O\n0.265394 0.171697 0.087708 O\n0.906303 0.171697 0.587708 O\n0.171697 0.906303 0.912292 O\n0.093697 0.828303 0.412292 O\n0.828303 0.093697 0.087708 O\n0.265394 0.093697 0.587708 O\n0.093697 0.265394 0.912292 O\n0.734606 0.906303 0.412292 O\n0.906303 0.734606 0.087708 O\n0.666667 0.333333 0.527388 F\n0.333333 0.666667 0.972612 F\n0.333333 0.666667 0.472612 F\n0.666667 0.333333 0.027388 F\n0.000000 0.720927 0.750000 F\n0.720927 0.000000 0.750000 F\n0.000000 0.279073 0.250000 F\n0.279073 0.000000 0.250000 F\n0.279073 0.279073 0.750000 F\n0.720927 0.720927 0.250000 F\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Cr",
"H",
"N",
"O",
"F"
],
"chemical_system": "Cr-F-H-N-O",
"density": 1.6756352154367424,
"density_atomic": 0.11783721950306877,
"volume": 577.0672482494303,
"volume_molar": 5.110559113152843,
"formula_full": "Cr2 H40 N4 O12 F10",
"formula_reduced": "CrH20N2O6F5",
"formula_anonymous": "AB2C5D6E20",
"energy": -363.29832991,
"energy_per_atom": -5.34262249867647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.99232991,
"band_gap": 4.1752,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.000104,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.126000Z",
"spacegroup": 165
},
{
"id": "mp-600156",
"created_at": "2022-09-04T14:39:40.888907Z",
"structure_string": "H88 Rh4 C12 N24 O32\n1.0\n9.784810 0.000000 0.000000\n0.000000 10.376104 0.000000\n0.000000 0.000000 13.374281\nH Rh C N O\n88 4 12 24 32\ndirect\n0.233809 0.854818 0.279368 H\n0.068671 0.265730 0.562090 H\n0.478360 0.856213 0.662661 H\n0.150191 0.488870 0.334169 H\n0.916733 0.282361 0.918566 H\n0.666525 0.240263 0.777965 H\n0.251803 0.429657 0.937919 H\n0.751803 0.070343 0.562081 H\n0.766191 0.145182 0.720632 H\n0.143074 0.597984 0.848996 H\n0.666525 0.240263 0.222035 H\n0.521640 0.143787 0.662661 H\n0.609362 0.855635 0.856671 H\n0.733809 0.645182 0.220632 H\n0.734880 0.926557 0.079731 H\n0.021640 0.356213 0.837339 H\n0.266191 0.354818 0.220632 H\n0.233809 0.854818 0.720632 H\n0.251803 0.429657 0.062081 H\n0.583267 0.782361 0.581434 H\n0.143074 0.597984 0.151004 H\n0.390638 0.144365 0.856671 H\n0.083267 0.717639 0.918566 H\n0.324135 0.810610 0.500000 H\n0.766191 0.145182 0.279368 H\n0.478360 0.856213 0.337339 H\n0.166525 0.259737 0.722035 H\n0.166525 0.259737 0.277965 H\n0.301089 0.831545 0.000000 H\n0.416733 0.217639 0.581434 H\n0.801089 0.668455 0.500000 H\n0.916733 0.282361 0.081434 H\n0.609362 0.855635 0.143329 H\n0.068671 0.265730 0.437910 H\n0.431329 0.765730 0.062090 H\n0.265120 0.073443 0.079731 H\n0.824135 0.689390 0.000000 H\n0.890638 0.355635 0.356671 H\n0.748197 0.570343 0.937919 H\n0.521640 0.143787 0.337339 H\n0.751803 0.070343 0.437919 H\n0.248197 0.929657 0.437919 H\n0.109362 0.644365 0.643329 H\n0.431329 0.765730 0.937910 H\n0.765120 0.426557 0.420269 H\n0.650191 0.011130 0.834169 H\n0.765120 0.426557 0.579731 H\n0.734880 0.926557 0.920269 H\n0.643074 0.902016 0.348996 H\n0.675865 0.189390 0.500000 H\n0.833475 0.740263 0.277965 H\n0.349809 0.988870 0.834169 H\n0.234880 0.573443 0.579731 H\n0.856926 0.402016 0.848996 H\n0.849809 0.511130 0.334169 H\n0.643074 0.902016 0.651004 H\n0.333475 0.759737 0.777965 H\n0.733809 0.645182 0.779368 H\n0.109362 0.644365 0.356671 H\n0.021640 0.356213 0.162661 H\n0.356926 0.097984 0.348996 H\n0.248197 0.929657 0.562081 H\n0.349809 0.988870 0.165831 H\n0.931329 0.734270 0.562090 H\n0.175865 0.310610 0.000000 H\n0.978360 0.643787 0.162661 H\n0.568671 0.234270 0.937910 H\n0.856926 0.402016 0.151004 H\n0.748197 0.570343 0.062081 H\n0.266191 0.354818 0.779368 H\n0.234880 0.573443 0.420269 H\n0.849809 0.511130 0.665831 H\n0.568671 0.234270 0.062090 H\n0.265120 0.073443 0.920269 H\n0.583267 0.782361 0.418566 H\n0.890638 0.355635 0.643329 H\n0.833475 0.740263 0.722035 H\n0.978360 0.643787 0.837339 H\n0.650191 0.011130 0.165831 H\n0.416733 0.217639 0.418566 H\n0.333475 0.759737 0.222035 H\n0.150191 0.488870 0.665831 H\n0.198911 0.331545 0.500000 H\n0.390638 0.144365 0.143329 H\n0.356926 0.097984 0.651004 H\n0.931329 0.734270 0.437910 H\n0.083267 0.717639 0.081434 H\n0.698911 0.168455 0.000000 H\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n0.000000 0.500000 0.500000 Rh\n0.978897 0.926321 0.673907 C\n0.478897 0.573679 0.173907 C\n0.498059 0.424395 0.500000 C\n0.521103 0.426321 0.826093 C\n0.478897 0.573679 0.826093 C\n0.021103 0.073679 0.673907 C\n0.021103 0.073679 0.326093 C\n0.501941 0.575605 0.500000 C\n0.521103 0.426321 0.173907 C\n0.001941 0.924395 0.000000 C\n0.978897 0.926321 0.326093 C\n0.998059 0.075605 0.000000 C\n0.360494 0.059041 0.111012 N\n0.193670 0.408989 0.000000 N\n0.360494 0.059041 0.888988 N\n0.860494 0.440959 0.388988 N\n0.594409 0.181326 0.000000 N\n0.941420 0.370208 0.887109 N\n0.860494 0.440959 0.611012 N\n0.558580 0.870208 0.387109 N\n0.058580 0.629792 0.887109 N\n0.306330 0.908989 0.500000 N\n0.441420 0.129792 0.612891 N\n0.094409 0.318674 0.500000 N\n0.941420 0.370208 0.112891 N\n0.905591 0.681326 0.500000 N\n0.558580 0.870208 0.612891 N\n0.139506 0.559041 0.611012 N\n0.639506 0.940959 0.111012 N\n0.405591 0.818674 0.000000 N\n0.639506 0.940959 0.888988 N\n0.693670 0.091011 0.500000 N\n0.058580 0.629792 0.112891 N\n0.806330 0.591011 0.000000 N\n0.139506 0.559041 0.388988 N\n0.441420 0.129792 0.387109 N\n0.172173 0.348010 0.750929 O\n0.926102 0.156538 0.668314 O\n0.852383 0.899925 0.676934 O\n0.647617 0.399925 0.176934 O\n0.073898 0.843462 0.331686 O\n0.327827 0.848010 0.749071 O\n0.426102 0.343462 0.168314 O\n0.381415 0.371160 0.500000 O\n0.672173 0.151990 0.250929 O\n0.573898 0.656538 0.831686 O\n0.881415 0.128840 0.000000 O\n0.426102 0.343462 0.831686 O\n0.573898 0.656538 0.168314 O\n0.926102 0.156538 0.331686 O\n0.352383 0.600075 0.823066 O\n0.172173 0.348010 0.249071 O\n0.827827 0.651990 0.249071 O\n0.388401 0.634582 0.500000 O\n0.111599 0.134582 0.000000 O\n0.073898 0.843462 0.668314 O\n0.672173 0.151990 0.749071 O\n0.147617 0.100075 0.676934 O\n0.618585 0.628840 0.500000 O\n0.147617 0.100075 0.323066 O\n0.888401 0.865418 0.000000 O\n0.611599 0.365418 0.500000 O\n0.118585 0.871160 0.000000 O\n0.852383 0.899925 0.323066 O\n0.352383 0.600075 0.176934 O\n0.827827 0.651990 0.750929 O\n0.327827 0.848010 0.250929 O\n0.647617 0.399925 0.823066 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"H",
"Rh",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Rh",
"density": 1.8252933763899624,
"density_atomic": 0.11783188516369364,
"volume": 1357.8667588804665,
"volume_molar": 5.110790472064469,
"formula_full": "H88 Rh4 C12 N24 O32",
"formula_reduced": "H22RhC3(N3O4)2",
"formula_anonymous": "AB3C6D8E22",
"energy": -939.84855106,
"energy_per_atom": -5.874053444125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -909.20055106,
"band_gap": 3.1407,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.448000Z",
"spacegroup": 58
},
{
"id": "mp-769522",
"created_at": "2022-09-04T14:43:58.424203Z",
"structure_string": "Li13 Mg1 Ni12 O26\n1.0\n-7.596456 0.000000 0.000000\n-0.122666 -7.730104 0.000000\n1.963340 1.993150 7.515486\nLi Mg Ni O\n13 1 12 26\ndirect\n0.080782 0.385018 0.115181 Li\n0.153982 0.771362 0.728965 Li\n0.384626 0.923845 0.576668 Li\n0.229152 0.153074 0.345517 Li\n0.306248 0.543381 0.962367 Li\n0.541073 0.694304 0.809800 Li\n0.458927 0.305696 0.190200 Li\n0.693752 0.456619 0.037633 Li\n0.615374 0.076155 0.423332 Li\n0.770848 0.846926 0.654483 Li\n0.000000 0.000000 0.500000 Li\n0.846018 0.228638 0.271035 Li\n0.919218 0.614982 0.884819 Li\n0.000000 0.000000 0.000000 Mg\n0.151497 0.771524 0.231350 Ni\n0.077782 0.385041 0.615756 Ni\n0.383243 0.926357 0.077764 Ni\n0.232671 0.155071 0.845672 Ni\n0.307551 0.538097 0.461012 Ni\n0.536672 0.692466 0.307608 Ni\n0.463328 0.307534 0.692392 Ni\n0.692449 0.461903 0.538988 Ni\n0.767329 0.844929 0.154328 Ni\n0.616757 0.073643 0.922236 Ni\n0.848503 0.228476 0.768650 Ni\n0.922218 0.614959 0.384244 Ni\n0.013299 0.012169 0.754475 O\n0.143732 0.757836 0.462200 O\n0.087924 0.392428 0.382487 O\n0.067600 0.377979 0.848657 O\n0.165172 0.778297 0.999011 O\n0.316519 0.549630 0.228673 O\n0.233366 0.152685 0.081778 O\n0.372956 0.916584 0.311399 O\n0.297534 0.530704 0.694186 O\n0.244402 0.164821 0.612957 O\n0.395158 0.932753 0.843328 O\n0.526342 0.683158 0.540049 O\n0.454833 0.298063 0.924269 O\n0.545167 0.701937 0.075731 O\n0.473658 0.316842 0.459951 O\n0.766634 0.847315 0.918222 O\n0.604842 0.067247 0.156672 O\n0.755598 0.835179 0.387043 O\n0.683481 0.450370 0.771327 O\n0.702466 0.469296 0.305814 O\n0.627044 0.083416 0.688601 O\n0.912076 0.607572 0.617513 O\n0.856268 0.242164 0.537800 O\n0.932400 0.622021 0.151343 O\n0.834828 0.221703 0.000989 O\n0.986701 0.987831 0.245525 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Ni",
"O"
],
"chemical_system": "Li-Mg-Ni-O",
"density": 4.646302467038601,
"density_atomic": 0.11782838087823495,
"volume": 441.31982135727833,
"volume_molar": 5.110942469983816,
"formula_full": "Li13 Mg1 Ni12 O26",
"formula_reduced": "Li13Mg(Ni6O13)2",
"formula_anonymous": "AB12C13D26",
"energy": -305.78112261,
"energy_per_atom": -5.8804062040384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.42712261,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0110003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.968000Z",
"spacegroup": 2
},
{
"id": "mp-707392",
"created_at": "2022-09-04T14:48:15.838481Z",
"structure_string": "Mg3 B2 P2 H18 O20\n1.0\n6.364843 0.000000 0.000000\n1.832356 6.098395 0.000000\n0.830462 0.820482 9.839264\nMg B P H O\n3 2 2 18 20\ndirect\n0.000000 0.000000 0.000000 Mg\n0.683094 0.657814 0.667926 Mg\n0.316906 0.342186 0.332074 Mg\n0.772807 0.121164 0.712086 B\n0.227193 0.878836 0.287914 B\n0.142999 0.756631 0.721521 P\n0.857001 0.243369 0.278479 P\n0.297382 0.694409 0.123233 H\n0.702618 0.305591 0.876767 H\n0.504402 0.910265 0.365926 H\n0.495598 0.089735 0.634074 H\n0.310234 0.682050 0.462084 H\n0.689766 0.317950 0.537916 H\n0.130747 0.349557 0.852301 H\n0.869253 0.650443 0.147699 H\n0.331817 0.138183 0.862408 H\n0.668183 0.861817 0.137592 H\n0.318608 0.344166 0.054819 H\n0.681392 0.655834 0.945181 H\n0.445113 0.661591 0.892721 H\n0.554887 0.338409 0.107279 H\n0.156959 0.159494 0.566692 H\n0.843041 0.840506 0.433308 H\n0.168924 0.389847 0.600140 H\n0.831076 0.610153 0.399860 H\n0.184418 0.772631 0.871386 O\n0.815582 0.227369 0.128614 O\n0.018148 0.582056 0.712406 O\n0.981852 0.417944 0.287594 O\n0.356038 0.708504 0.631440 O\n0.643962 0.291496 0.368560 O\n0.997513 0.988844 0.662791 O\n0.002487 0.011156 0.337209 O\n0.775991 0.151030 0.857666 O\n0.224009 0.848970 0.142334 O\n0.613048 0.997568 0.691410 O\n0.386952 0.002432 0.308590 O\n0.723230 0.333171 0.632360 O\n0.276770 0.666829 0.367640 O\n0.205750 0.223932 0.916159 O\n0.794250 0.776068 0.083841 O\n0.610049 0.597090 0.878817 O\n0.389951 0.402910 0.121183 O\n0.754149 0.734988 0.455848 O\n0.245851 0.265012 0.544152 O\n",
"nsites": 45,
"nelements": 5,
"elements": [
"Mg",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-Mg-O-P",
"density": 2.150556765934608,
"density_atomic": 0.11782749756974571,
"volume": 381.91424691306133,
"volume_molar": 5.110980784799668,
"formula_full": "Mg3 B2 P2 H18 O20",
"formula_reduced": "Mg3B2P2(H9O10)2",
"formula_anonymous": "A2B2C3D18E20",
"energy": -277.51538606,
"energy_per_atom": -6.167008579111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.77538606,
"band_gap": 5.0287,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0092444,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:49.613000Z",
"spacegroup": 2
},
{
"id": "mp-1017509",
"created_at": "2022-09-04T14:44:16.722026Z",
"structure_string": "Mg1 Ni1 H2\n1.0\n3.324301 0.000000 0.000000\n0.000000 3.324301 0.000000\n0.000000 0.000000 3.072718\nMg Ni H\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.500000 H\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Ni",
"H"
],
"chemical_system": "H-Mg-Ni",
"density": 4.157359620397132,
"density_atomic": 0.117797644502188,
"volume": 33.95653637136779,
"volume_molar": 5.112276043760912,
"formula_full": "Mg1 Ni1 H2",
"formula_reduced": "MgNiH2",
"formula_anonymous": "ABC2",
"energy": -15.24114163,
"energy_per_atom": -3.8102854075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.88314163,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.07e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.441000Z",
"spacegroup": 123
},
{
"id": "mp-1008929",
"created_at": "2022-09-04T14:44:20.259057Z",
"structure_string": "Fe1 N1\n1.0\n0.000000 2.040089 2.040089\n2.040089 0.000000 2.040089\n2.040089 2.040089 0.000000\nFe N\n1 1\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Fe",
"N"
],
"chemical_system": "Fe-N",
"density": 6.830440922371618,
"density_atomic": 0.11777487649291601,
"volume": 16.98155039135445,
"volume_molar": 5.113264338988479,
"formula_full": "Fe1 N1",
"formula_reduced": "FeN",
"formula_anonymous": "AB",
"energy": -16.65219702,
"energy_per_atom": -8.32609851,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.29119702,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3525372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.044000Z",
"spacegroup": 225
}
]
}