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=energy_above_hull&page=10228",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=10226",
"results": [
{
"id": "mp-1094894",
"created_at": "2022-09-04T14:40:55.790471Z",
"structure_string": "Mg1 Ti1\n1.0\n1.447171 -2.506575 0.000000\n1.447171 2.506575 0.000000\n0.000000 0.000000 5.258921\nMg Ti\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.500000 Ti\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mg",
"Ti"
],
"chemical_system": "Mg-Ti",
"density": 3.1411642100919095,
"density_atomic": 0.052420697860624185,
"volume": 38.15286864966176,
"volume_molar": 11.488097270302713,
"formula_full": "Mg1 Ti1",
"formula_reduced": "MgTi",
"formula_anonymous": "AB",
"energy": -9.06548527,
"energy_per_atom": -4.532742635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.06548527,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002939,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.403000Z",
"spacegroup": 187
},
{
"id": "mp-1223592",
"created_at": "2022-09-04T14:40:55.797244Z",
"structure_string": "La18 Al10 S42\n1.0\n7.887185 -8.894449 0.000000\n7.887185 8.894449 0.000000\n-2.143164 0.000000 11.692979\nLa Al S\n18 10 42\ndirect\n0.120621 0.879898 0.750957 La\n0.457153 0.214898 0.082327 La\n0.784934 0.546793 0.414710 La\n0.414710 0.784934 0.546793 La\n0.750957 0.120621 0.879898 La\n0.082327 0.457153 0.214898 La\n0.214898 0.082327 0.457153 La\n0.546793 0.414710 0.784934 La\n0.879898 0.750957 0.120621 La\n0.213585 0.453434 0.583325 La\n0.545716 0.788103 0.920850 La\n0.879474 0.118250 0.249418 La\n0.920850 0.545716 0.788103 La\n0.249418 0.879474 0.118250 La\n0.583325 0.213585 0.453434 La\n0.118250 0.249418 0.879474 La\n0.453434 0.583325 0.213585 La\n0.788103 0.920850 0.545716 La\n0.723423 0.390242 0.056635 Al\n0.056635 0.723423 0.390242 Al\n0.390242 0.056635 0.723423 Al\n0.889539 0.224548 0.556279 Al\n0.224548 0.556279 0.889539 Al\n0.556279 0.889539 0.224548 Al\n0.846112 0.846112 0.846112 Al\n0.160984 0.160984 0.160984 Al\n0.660976 0.660976 0.660976 Al\n0.346027 0.346027 0.346027 Al\n0.844720 0.515843 0.180313 S\n0.180313 0.844720 0.515843 S\n0.515843 0.180313 0.844720 S\n0.679464 0.016014 0.345434 S\n0.016014 0.345434 0.679464 S\n0.345434 0.679464 0.016014 S\n0.540429 0.387543 0.308435 S\n0.875393 0.734708 0.658009 S\n0.223659 0.076370 0.992591 S\n0.992591 0.223659 0.076370 S\n0.308435 0.540429 0.387543 S\n0.658009 0.875393 0.734708 S\n0.734708 0.658009 0.875393 S\n0.076370 0.992591 0.223659 S\n0.387543 0.308435 0.540429 S\n0.136920 0.277844 0.354027 S\n0.471103 0.618393 0.702629 S\n0.783817 0.936814 0.015673 S\n0.702629 0.471103 0.618393 S\n0.015673 0.783817 0.936814 S\n0.354027 0.136920 0.277844 S\n0.936814 0.015673 0.783817 S\n0.277844 0.354027 0.136920 S\n0.618393 0.702629 0.471103 S\n0.547713 0.445388 0.027856 S\n0.881420 0.777892 0.364514 S\n0.213054 0.108403 0.700903 S\n0.700903 0.213054 0.108403 S\n0.027856 0.547713 0.445388 S\n0.364514 0.881420 0.777892 S\n0.777892 0.364514 0.881420 S\n0.108403 0.700903 0.213054 S\n0.445388 0.027856 0.547713 S\n0.967340 0.073730 0.480977 S\n0.301108 0.403285 0.816361 S\n0.634155 0.736312 0.153963 S\n0.816361 0.301108 0.403285 S\n0.153963 0.634155 0.736312 S\n0.480977 0.967340 0.073730 S\n0.736312 0.153963 0.634155 S\n0.073730 0.480977 0.967340 S\n0.403285 0.816361 0.301108 S\n",
"nsites": 70,
"nelements": 3,
"elements": [
"La",
"Al",
"S"
],
"chemical_system": "Al-La-S",
"density": 4.166940023074544,
"density_atomic": 0.04266795198788099,
"volume": 1640.5755781266969,
"volume_molar": 14.113967226996207,
"formula_full": "La18 Al10 S42",
"formula_reduced": "La9Al5S21",
"formula_anonymous": "A5B9C21",
"energy": -449.22525651,
"energy_per_atom": -6.417503664428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -428.09925651,
"band_gap": 2.2955999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0313297,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.091000Z",
"spacegroup": 146
},
{
"id": "mp-12627",
"created_at": "2022-09-04T14:40:55.815996Z",
"structure_string": "Nb6 S8\n1.0\n4.833916 -8.372588 0.000000\n4.833916 8.372588 0.000000\n0.000000 0.000000 3.408545\nNb S\n6 8\ndirect\n0.513885 0.885059 0.750000 Nb\n0.628826 0.513885 0.250000 Nb\n0.885059 0.371174 0.250000 Nb\n0.114941 0.628826 0.750000 Nb\n0.371174 0.486115 0.750000 Nb\n0.486115 0.114941 0.250000 Nb\n0.653733 0.710740 0.750000 S\n0.942993 0.653733 0.250000 S\n0.710740 0.057007 0.250000 S\n0.289260 0.942993 0.750000 S\n0.057007 0.346267 0.750000 S\n0.346267 0.289260 0.250000 S\n0.333333 0.666667 0.250000 S\n0.666667 0.333333 0.750000 S\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Nb",
"S"
],
"chemical_system": "Nb-S",
"density": 4.89884157624701,
"density_atomic": 0.050742304581768996,
"volume": 275.90390533878127,
"volume_molar": 11.868086815598973,
"formula_full": "Nb6 S8",
"formula_reduced": "Nb3S4",
"formula_anonymous": "A3B4",
"energy": -113.12305315000002,
"energy_per_atom": -8.080218082142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.09905315,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1173471,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.826000Z",
"spacegroup": 176
},
{
"id": "mp-1207583",
"created_at": "2022-09-04T14:40:55.820434Z",
"structure_string": "Zr1 Pd3 F6\n1.0\n-2.950998 -4.305873 0.670335\n-4.444768 5.219762 -0.505458\n0.204010 1.769548 -7.860936\nZr Pd F\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.839299 0.249730 0.856505 F\n0.160701 0.750270 0.143495 F\n0.997735 0.929157 0.766310 F\n0.002265 0.070843 0.233690 F\n0.611759 0.821600 0.981779 F\n0.388241 0.178400 0.018221 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zr",
"Pd",
"F"
],
"chemical_system": "F-Pd-Zr",
"density": 3.3070231930872236,
"density_atomic": 0.03797203151035635,
"volume": 263.35172499982355,
"volume_molar": 15.859411573377484,
"formula_full": "Zr1 Pd3 F6",
"formula_reduced": "ZrPd3F6",
"formula_anonymous": "AB3C6",
"energy": -55.99017036,
"energy_per_atom": -5.599017036,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.21817036,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8803649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.832000Z",
"spacegroup": 2
},
{
"id": "mp-557228",
"created_at": "2022-09-04T14:40:10.588162Z",
"structure_string": "Rb2 Mo1 I6 O18\n1.0\n5.189506 -5.879880 0.000000\n5.189506 5.879880 0.000000\n-1.472590 0.000000 7.702950\nRb Mo I O\n2 1 6 18\ndirect\n0.168655 0.168655 0.168655 Rb\n0.831345 0.831345 0.831345 Rb\n0.500000 0.500000 0.500000 Mo\n0.331704 0.704028 0.132411 I\n0.132411 0.331704 0.704028 I\n0.867589 0.668296 0.295972 I\n0.668296 0.295972 0.867589 I\n0.704028 0.132411 0.331704 I\n0.295972 0.867589 0.668296 I\n0.904058 0.286153 0.389514 O\n0.096555 0.690018 0.088904 O\n0.095942 0.713847 0.610486 O\n0.446382 0.695158 0.677948 O\n0.553619 0.304842 0.322052 O\n0.322052 0.553619 0.304842 O\n0.286153 0.389514 0.904058 O\n0.677948 0.446381 0.695158 O\n0.713847 0.610486 0.095942 O\n0.088904 0.096555 0.690018 O\n0.389514 0.904058 0.286153 O\n0.610486 0.095942 0.713847 O\n0.690018 0.088904 0.096555 O\n0.695158 0.677948 0.446381 O\n0.911096 0.903445 0.309982 O\n0.304842 0.322052 0.553619 O\n0.903445 0.309982 0.911096 O\n0.309982 0.911096 0.903445 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Rb",
"Mo",
"I",
"O"
],
"chemical_system": "I-Mo-O-Rb",
"density": 4.649643525949863,
"density_atomic": 0.05743573834974126,
"volume": 470.09058777289374,
"volume_molar": 10.485006257479634,
"formula_full": "Rb2 Mo1 I6 O18",
"formula_reduced": "Rb2Mo(IO3)6",
"formula_anonymous": "AB2C6D18",
"energy": -142.26656859,
"energy_per_atom": -5.26913217,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.69856859,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000473,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.291000Z",
"spacegroup": 148
},
{
"id": "mp-1185197",
"created_at": "2022-09-04T14:40:10.696638Z",
"structure_string": "Li6 Ho2\n1.0\n3.258851 -5.644496 0.000000\n3.258851 5.644496 0.000000\n0.000000 0.000000 5.018784\nLi Ho\n6 2\ndirect\n0.150534 0.301068 0.250000 Li\n0.698932 0.849466 0.250000 Li\n0.150534 0.849466 0.250000 Li\n0.849466 0.698932 0.750000 Li\n0.301068 0.150534 0.750000 Li\n0.849466 0.150534 0.750000 Li\n0.333333 0.666667 0.750000 Ho\n0.666667 0.333333 0.250000 Ho\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Li",
"Ho"
],
"chemical_system": "Ho-Li",
"density": 3.3411617701342435,
"density_atomic": 0.04332831626079695,
"volume": 184.63676160059615,
"volume_molar": 13.89885709786691,
"formula_full": "Li6 Ho2",
"formula_reduced": "Li3Ho",
"formula_anonymous": "AB3",
"energy": -18.91590365,
"energy_per_atom": -2.36448795625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.91590365,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5731046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.818000Z",
"spacegroup": 194
},
{
"id": "mp-505292",
"created_at": "2022-09-04T14:40:10.708650Z",
"structure_string": "Nd3 Cu4 Ge4\n1.0\n-2.163616 3.372489 7.167905\n2.163616 -3.372489 7.167905\n2.163616 3.372489 -7.167905\nNd Cu Ge\n3 4 4\ndirect\n0.367714 0.867714 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.632286 0.132286 0.500000 Nd\n0.352382 0.666423 0.685959 Cu\n0.647618 0.333577 0.314041 Cu\n0.019536 0.333577 0.685959 Cu\n0.980464 0.666423 0.314041 Cu\n0.311181 0.500000 0.811181 Ge\n0.216191 0.216191 0.000000 Ge\n0.783809 0.783809 0.000000 Ge\n0.688819 0.500000 0.188819 Ge\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Nd",
"Cu",
"Ge"
],
"chemical_system": "Cu-Ge-Nd",
"density": 7.758353722870052,
"density_atomic": 0.05257868581261168,
"volume": 209.21024993290166,
"volume_molar": 11.453577941188314,
"formula_full": "Nd3 Cu4 Ge4",
"formula_reduced": "Nd3(CuGe)4",
"formula_anonymous": "A3B4C4",
"energy": -55.81615654,
"energy_per_atom": -5.074196049090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.81615654,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0073887,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.596000Z",
"spacegroup": 71
},
{
"id": "mp-1209593",
"created_at": "2022-09-04T14:40:10.831235Z",
"structure_string": "Rb4 Cu2 Cl8 O4\n1.0\n7.412413 0.000000 0.000000\n0.000000 7.412413 0.000000\n0.000000 0.000000 8.635272\nRb Cu Cl O\n4 2 8 4\ndirect\n0.000000 0.500000 0.250000 Rb\n0.000000 0.500000 0.750000 Rb\n0.500000 0.000000 0.250000 Rb\n0.500000 0.000000 0.750000 Rb\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.212252 0.212252 0.000000 Cl\n0.787748 0.787748 0.000000 Cl\n0.287748 0.712252 0.500000 Cl\n0.712252 0.287748 0.500000 Cl\n0.277805 0.722195 0.000000 Cl\n0.722195 0.277805 0.000000 Cl\n0.777805 0.777805 0.500000 Cl\n0.222195 0.222195 0.500000 Cl\n0.000000 0.000000 0.204233 O\n0.000000 0.000000 0.795767 O\n0.500000 0.500000 0.704233 O\n0.500000 0.500000 0.295767 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Rb",
"Cu",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-O-Rb",
"density": 2.8579534394059953,
"density_atomic": 0.037938247474650785,
"volume": 474.4552318086666,
"volume_molar": 15.87353439039011,
"formula_full": "Rb4 Cu2 Cl8 O4",
"formula_reduced": "Rb2Cu(Cl2O)2",
"formula_anonymous": "AB2C2D4",
"energy": -61.14296705,
"energy_per_atom": -3.396831502777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.39496705,
"band_gap": 0.0331,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.000631,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.748000Z",
"spacegroup": 136
},
{
"id": "mp-1184422",
"created_at": "2022-09-04T14:40:11.347058Z",
"structure_string": "Gd2 Cu1 Ru1\n1.0\n0.000000 3.452986 3.452986\n3.452986 0.000000 3.452986\n3.452986 3.452986 0.000000\nGd Cu Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Gd",
"Cu",
"Ru"
],
"chemical_system": "Cu-Gd-Ru",
"density": 9.66218444253057,
"density_atomic": 0.048578661353083114,
"volume": 82.34067980850473,
"volume_molar": 12.396679102022633,
"formula_full": "Gd2 Cu1 Ru1",
"formula_reduced": "Gd2CuRu",
"formula_anonymous": "ABC2",
"energy": -42.67969737,
"energy_per_atom": -10.6699243425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.67969737,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0636662,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.305000Z",
"spacegroup": 225
},
{
"id": "mp-1214303",
"created_at": "2022-09-04T14:40:11.393475Z",
"structure_string": "Ca8 As4 H16 F52\n1.0\n7.318162 0.000000 0.000000\n0.000000 7.318162 0.000000\n0.000000 0.000000 17.750928\nCa As H F\n8 4 16 52\ndirect\n0.243040 0.221361 0.035098 Ca\n0.756960 0.778639 0.535098 Ca\n0.778639 0.243040 0.285098 Ca\n0.756960 0.221361 0.964902 Ca\n0.221361 0.756960 0.785098 Ca\n0.243040 0.778639 0.464902 Ca\n0.221361 0.243040 0.714902 Ca\n0.778639 0.756960 0.214902 Ca\n0.500000 0.716834 0.000000 As\n0.500000 0.283166 0.500000 As\n0.283166 0.500000 0.250000 As\n0.716834 0.500000 0.750000 As\n0.116346 0.034538 0.189321 H\n0.883654 0.965462 0.689321 H\n0.965462 0.116346 0.439321 H\n0.883654 0.034538 0.810679 H\n0.034538 0.883654 0.939321 H\n0.116346 0.965462 0.310679 H\n0.034538 0.116346 0.560679 H\n0.965462 0.883654 0.060679 H\n0.612776 0.128390 0.127676 H\n0.387224 0.871610 0.627676 H\n0.871610 0.612776 0.377676 H\n0.387224 0.128390 0.872324 H\n0.128390 0.387224 0.877676 H\n0.612776 0.871610 0.372324 H\n0.128390 0.612776 0.622324 H\n0.871610 0.387224 0.122324 H\n0.113313 0.332967 0.266808 F\n0.886687 0.667033 0.766808 F\n0.667033 0.113313 0.516808 F\n0.886687 0.332967 0.733192 F\n0.332967 0.886687 0.016808 F\n0.113313 0.667033 0.233192 F\n0.332967 0.113313 0.483192 F\n0.667033 0.886687 0.983192 F\n0.000000 0.006066 0.000000 F\n0.000000 0.993934 0.500000 F\n0.993934 0.000000 0.250000 F\n0.006066 0.000000 0.750000 F\n0.671782 0.063748 0.179923 F\n0.328218 0.936252 0.679923 F\n0.936252 0.671782 0.429923 F\n0.328218 0.063748 0.820077 F\n0.063748 0.328218 0.929923 F\n0.671782 0.936252 0.320077 F\n0.063748 0.671782 0.570077 F\n0.936252 0.328218 0.070077 F\n0.557951 0.196832 0.071526 F\n0.442049 0.803168 0.571526 F\n0.803168 0.557951 0.321526 F\n0.442049 0.196832 0.928474 F\n0.196832 0.442049 0.821526 F\n0.557951 0.803168 0.428474 F\n0.196832 0.557951 0.678474 F\n0.803168 0.442049 0.178474 F\n0.456071 0.332622 0.264269 F\n0.543929 0.667378 0.764269 F\n0.667378 0.456071 0.514269 F\n0.543929 0.332622 0.735731 F\n0.332622 0.543929 0.014269 F\n0.456071 0.667378 0.235731 F\n0.332622 0.456071 0.485731 F\n0.667378 0.543929 0.985731 F\n0.281897 0.445276 0.153212 F\n0.718103 0.554724 0.653212 F\n0.554724 0.281897 0.403212 F\n0.718103 0.445276 0.846788 F\n0.445276 0.718103 0.903212 F\n0.281897 0.554724 0.346788 F\n0.445276 0.281897 0.596788 F\n0.554724 0.718103 0.096788 F\n0.204816 0.062126 0.148105 F\n0.795184 0.937874 0.648105 F\n0.937874 0.204816 0.398105 F\n0.795184 0.062126 0.851895 F\n0.062126 0.795184 0.898105 F\n0.204816 0.937874 0.351895 F\n0.062126 0.204816 0.601895 F\n0.937874 0.795184 0.101895 F\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"As",
"H",
"F"
],
"chemical_system": "As-Ca-F-H",
"density": 2.837296927035052,
"density_atomic": 0.08415208607729265,
"volume": 950.659736783245,
"volume_molar": 7.156258437216563,
"formula_full": "Ca8 As4 H16 F52",
"formula_reduced": "Ca2AsH4F13",
"formula_anonymous": "AB2C4D13",
"energy": -407.96077099,
"energy_per_atom": -5.099509637375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -383.93677099,
"band_gap": 4.8533,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0294189,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.390000Z",
"spacegroup": 91
},
{
"id": "mp-1204253",
"created_at": "2022-09-04T14:40:11.395868Z",
"structure_string": "Cu64 Se48 O160\n1.0\n0.000000 -13.682806 0.000000\n-16.213840 0.000000 0.193928\n0.061104 0.000000 -18.018627\nCu Se O\n64 48 160\ndirect\n0.706234 0.253699 0.875100 Cu\n0.206234 0.246301 0.124900 Cu\n0.293766 0.746301 0.124900 Cu\n0.793766 0.753699 0.875100 Cu\n0.915727 0.256600 0.871345 Cu\n0.415727 0.243400 0.128655 Cu\n0.084273 0.743400 0.128655 Cu\n0.584273 0.756600 0.871345 Cu\n0.142086 0.253644 0.885520 Cu\n0.642086 0.246356 0.114480 Cu\n0.857914 0.746356 0.114480 Cu\n0.357914 0.753644 0.885520 Cu\n0.479705 0.259223 0.865551 Cu\n0.979705 0.240777 0.134449 Cu\n0.520295 0.740777 0.134449 Cu\n0.020295 0.759223 0.865551 Cu\n0.660410 0.259810 0.624913 Cu\n0.160410 0.240190 0.375087 Cu\n0.339590 0.740190 0.375087 Cu\n0.839590 0.759810 0.624913 Cu\n0.000411 0.262296 0.612302 Cu\n0.500411 0.237704 0.387698 Cu\n0.999589 0.737704 0.387698 Cu\n0.499589 0.762296 0.612302 Cu\n0.230535 0.251595 0.628471 Cu\n0.730535 0.248405 0.371529 Cu\n0.769465 0.748405 0.371529 Cu\n0.269465 0.751595 0.628471 Cu\n0.437373 0.255315 0.621689 Cu\n0.937373 0.244685 0.378311 Cu\n0.562627 0.744685 0.378311 Cu\n0.062627 0.755315 0.621689 Cu\n0.821288 0.433721 0.886761 Cu\n0.321288 0.066279 0.113239 Cu\n0.178712 0.566279 0.113239 Cu\n0.678712 0.933721 0.886761 Cu\n0.341840 0.345935 0.771904 Cu\n0.841840 0.154065 0.228096 Cu\n0.658160 0.654065 0.228096 Cu\n0.158160 0.845935 0.771904 Cu\n0.329673 0.429999 0.616185 Cu\n0.829673 0.070001 0.383815 Cu\n0.670327 0.570001 0.383815 Cu\n0.170327 0.929999 0.616185 Cu\n0.855240 0.348073 0.515041 Cu\n0.355240 0.151927 0.484959 Cu\n0.144760 0.651927 0.484959 Cu\n0.644760 0.848073 0.515041 Cu\n0.829390 0.426861 0.361995 Cu\n0.329390 0.073139 0.638005 Cu\n0.170610 0.573139 0.638005 Cu\n0.670610 0.926861 0.361995 Cu\n0.299620 0.322465 0.277065 Cu\n0.799620 0.177535 0.722935 Cu\n0.700380 0.677535 0.722935 Cu\n0.200380 0.822465 0.277065 Cu\n0.328792 0.424901 0.144994 Cu\n0.828792 0.075099 0.855006 Cu\n0.671208 0.575099 0.855006 Cu\n0.171208 0.924901 0.144994 Cu\n0.787694 0.333934 0.022567 Cu\n0.287694 0.166066 0.977433 Cu\n0.212306 0.666066 0.977433 Cu\n0.712306 0.833934 0.022567 Cu\n0.594467 0.418591 0.942731 Se\n0.094467 0.081409 0.057269 Se\n0.405533 0.581409 0.057269 Se\n0.905533 0.918591 0.942731 Se\n0.012710 0.387813 0.990505 Se\n0.512710 0.112187 0.009495 Se\n0.987290 0.612187 0.009495 Se\n0.487290 0.887813 0.990505 Se\n0.297072 0.381427 0.953379 Se\n0.797072 0.118573 0.046621 Se\n0.702928 0.618573 0.046621 Se\n0.202928 0.881427 0.953379 Se\n0.540730 0.419178 0.699223 Se\n0.040730 0.080822 0.300777 Se\n0.459270 0.580822 0.300777 Se\n0.959270 0.919178 0.699223 Se\n0.817093 0.388822 0.693503 Se\n0.317093 0.111178 0.306497 Se\n0.182907 0.611178 0.306497 Se\n0.682907 0.888822 0.693503 Se\n0.120696 0.397688 0.728676 Se\n0.620696 0.102312 0.271324 Se\n0.879304 0.602312 0.271324 Se\n0.379304 0.897688 0.728676 Se\n0.629898 0.393040 0.475855 Se\n0.129898 0.106960 0.524145 Se\n0.370102 0.606960 0.524145 Se\n0.870102 0.893040 0.475855 Se\n0.045953 0.417622 0.427392 Se\n0.545953 0.082378 0.572608 Se\n0.954047 0.582378 0.572608 Se\n0.454047 0.917622 0.427392 Se\n0.342768 0.366995 0.450939 Se\n0.842768 0.133005 0.549061 Se\n0.657232 0.633005 0.549061 Se\n0.157232 0.866995 0.450939 Se\n0.524914 0.372757 0.242905 Se\n0.024914 0.127243 0.757095 Se\n0.475086 0.627243 0.757095 Se\n0.975086 0.872757 0.242905 Se\n0.819912 0.370402 0.198330 Se\n0.319912 0.129598 0.801670 Se\n0.180088 0.629598 0.801670 Se\n0.680088 0.870402 0.198330 Se\n0.101242 0.407813 0.202906 Se\n0.601242 0.092187 0.797094 Se\n0.898758 0.592187 0.797094 Se\n0.398758 0.907813 0.202906 Se\n0.807592 0.320937 0.916849 O\n0.307592 0.179063 0.083151 O\n0.192408 0.679063 0.083151 O\n0.692408 0.820937 0.916849 O\n0.334272 0.323587 0.665098 O\n0.834272 0.176413 0.334902 O\n0.665728 0.676413 0.334902 O\n0.165728 0.823587 0.665098 O\n0.835758 0.320441 0.410240 O\n0.335758 0.179559 0.589760 O\n0.164242 0.679559 0.589760 O\n0.664242 0.820441 0.410240 O\n0.311718 0.310090 0.171105 O\n0.811718 0.189910 0.828895 O\n0.688282 0.689909 0.828895 O\n0.188282 0.810091 0.171105 O\n0.670513 0.413637 0.016270 O\n0.170513 0.086363 0.983730 O\n0.329487 0.586363 0.983730 O\n0.829487 0.913637 0.016270 O\n0.590304 0.312553 0.917137 O\n0.090304 0.187447 0.082863 O\n0.409696 0.687447 0.082863 O\n0.909696 0.812553 0.917137 O\n0.674237 0.453004 0.872254 O\n0.174237 0.046996 0.127746 O\n0.325763 0.546996 0.127746 O\n0.825763 0.953004 0.872254 O\n0.023304 0.309389 0.920951 O\n0.523304 0.190611 0.079049 O\n0.976696 0.690611 0.079049 O\n0.476696 0.809389 0.920951 O\n0.943821 0.456630 0.942043 O\n0.443821 0.043370 0.057957 O\n0.056179 0.543370 0.057957 O\n0.556179 0.956630 0.942043 O\n0.929258 0.342708 0.050297 O\n0.429258 0.157292 0.949703 O\n0.070742 0.657292 0.949703 O\n0.570742 0.842708 0.050297 O\n0.222026 0.294746 0.970018 O\n0.722026 0.205254 0.029982 O\n0.777974 0.705254 0.029982 O\n0.277974 0.794746 0.970018 O\n0.370897 0.382642 0.028209 O\n0.870897 0.117358 0.971791 O\n0.629103 0.617358 0.971791 O\n0.129103 0.882642 0.028209 O\n0.374078 0.342524 0.882086 O\n0.874078 0.157476 0.117914 O\n0.625922 0.657476 0.117914 O\n0.125922 0.842524 0.882086 O\n0.453894 0.477116 0.654903 O\n0.953894 0.022884 0.345097 O\n0.546106 0.522884 0.345097 O\n0.046106 0.977116 0.654903 O\n0.544558 0.332789 0.635807 O\n0.044558 0.167211 0.364193 O\n0.455442 0.667211 0.364193 O\n0.955442 0.832789 0.635807 O\n0.481243 0.375933 0.771777 O\n0.981243 0.124067 0.228223 O\n0.518757 0.624067 0.228223 O\n0.018757 0.875933 0.771777 O\n0.735878 0.306799 0.709065 O\n0.235878 0.193201 0.290935 O\n0.264122 0.693201 0.290935 O\n0.764122 0.806799 0.709065 O\n0.884465 0.388833 0.771850 O\n0.384465 0.111167 0.228150 O\n0.115535 0.611167 0.228150 O\n0.615535 0.888833 0.771850 O\n0.895956 0.347138 0.623913 O\n0.395956 0.152862 0.376087 O\n0.104044 0.652862 0.376087 O\n0.604044 0.847138 0.623913 O\n0.199659 0.353963 0.792489 O\n0.699659 0.146037 0.207511 O\n0.800341 0.646037 0.207511 O\n0.300341 0.853963 0.792489 O\n0.114261 0.315814 0.662876 O\n0.614261 0.184186 0.337124 O\n0.885739 0.684186 0.337124 O\n0.385739 0.815814 0.662876 O\n0.199978 0.464986 0.685173 O\n0.699978 0.035014 0.314827 O\n0.800022 0.535014 0.314827 O\n0.300022 0.964986 0.685173 O\n0.713043 0.353144 0.538250 O\n0.213043 0.146856 0.461750 O\n0.286957 0.646856 0.461750 O\n0.786957 0.853144 0.538250 O\n0.618927 0.310094 0.412146 O\n0.118927 0.189906 0.587854 O\n0.381073 0.689906 0.587854 O\n0.881073 0.810094 0.412146 O\n0.704658 0.460688 0.428041 O\n0.204658 0.039312 0.571959 O\n0.295342 0.539312 0.571959 O\n0.795342 0.960688 0.428041 O\n0.970274 0.447078 0.356318 O\n0.470274 0.052922 0.643682 O\n0.029726 0.552922 0.643682 O\n0.529726 0.947078 0.356318 O\n0.051221 0.308466 0.411257 O\n0.551221 0.191534 0.588743 O\n0.948779 0.691534 0.588743 O\n0.448779 0.808466 0.411257 O\n0.972810 0.414443 0.504334 O\n0.472810 0.085557 0.495666 O\n0.027190 0.585557 0.495666 O\n0.527190 0.914443 0.504334 O\n0.269137 0.366926 0.527179 O\n0.769137 0.133074 0.472821 O\n0.730863 0.633074 0.472821 O\n0.230863 0.866926 0.527179 O\n0.422983 0.286479 0.470517 O\n0.922983 0.213521 0.529483 O\n0.577017 0.713521 0.529483 O\n0.077017 0.786479 0.470517 O\n0.265012 0.322212 0.384311 O\n0.765012 0.177788 0.615689 O\n0.734988 0.677788 0.615689 O\n0.234988 0.822212 0.384311 O\n0.453432 0.442378 0.197824 O\n0.953432 0.057622 0.802176 O\n0.546568 0.557622 0.802176 O\n0.046568 0.942378 0.197824 O\n0.532878 0.292751 0.174704 O\n0.032878 0.207249 0.825296 O\n0.467122 0.707249 0.825296 O\n0.967122 0.792751 0.174704 O\n0.441511 0.326114 0.302377 O\n0.941511 0.173886 0.697623 O\n0.558489 0.673886 0.697623 O\n0.058489 0.826114 0.302377 O\n0.744964 0.328470 0.127738 O\n0.244964 0.171530 0.872262 O\n0.255036 0.671530 0.872262 O\n0.755036 0.828470 0.127738 O\n0.747871 0.362344 0.274241 O\n0.247871 0.137656 0.725759 O\n0.252129 0.637656 0.725759 O\n0.752129 0.862344 0.274241 O\n0.902250 0.290496 0.213882 O\n0.402250 0.209504 0.786118 O\n0.097750 0.709504 0.786118 O\n0.597750 0.790496 0.213882 O\n0.181748 0.447542 0.136083 O\n0.681748 0.052458 0.863917 O\n0.818252 0.552458 0.863917 O\n0.318252 0.947542 0.136083 O\n0.176339 0.394995 0.276038 O\n0.676339 0.105005 0.723962 O\n0.823661 0.605005 0.723962 O\n0.323661 0.894995 0.276038 O\n0.097046 0.306487 0.165153 O\n0.597046 0.193513 0.834847 O\n0.902954 0.693513 0.834847 O\n0.402954 0.806487 0.165153 O\n",
"nsites": 272,
"nelements": 3,
"elements": [
"Cu",
"Se",
"O"
],
"chemical_system": "Cu-O-Se",
"density": 4.327365993061194,
"density_atomic": 0.06804618349937748,
"volume": 3997.2851673964697,
"volume_molar": 8.85007865291239,
"formula_full": "Cu64 Se48 O160",
"formula_reduced": "Cu4Se3O10",
"formula_anonymous": "A3B4C10",
"energy": -1513.3022028500002,
"energy_per_atom": -5.5636110398897065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1403.38220285,
"band_gap": 0.1667,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9982898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.539000Z",
"spacegroup": 14
},
{
"id": "mp-1079997",
"created_at": "2022-09-04T14:40:11.416712Z",
"structure_string": "V1 Pt8\n1.0\n-4.197383 4.197383 1.965082\n4.197383 -4.197383 1.965082\n4.197383 4.197383 -1.965082\nV Pt\n1 8\ndirect\n0.000000 0.000000 0.000000 V\n0.339459 0.339459 0.678918 Pt\n0.660541 0.660541 0.321082 Pt\n0.660541 0.339459 0.000000 Pt\n0.339459 0.660541 0.000000 Pt\n0.000000 0.327871 0.327871 Pt\n0.000000 0.672129 0.672129 Pt\n0.672129 0.000000 0.672129 Pt\n0.327871 0.000000 0.327871 Pt\n",
"nsites": 9,
"nelements": 2,
"elements": [
"V",
"Pt"
],
"chemical_system": "Pt-V",
"density": 19.324671798604008,
"density_atomic": 0.06498971644069218,
"volume": 138.48344773458354,
"volume_molar": 9.266297946530726,
"formula_full": "V1 Pt8",
"formula_reduced": "VPt8",
"formula_anonymous": "AB8",
"energy": -59.99446014,
"energy_per_atom": -6.666051126666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.99446014,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035142,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.256000Z",
"spacegroup": 139
}
]
}