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=-formation_energy_per_atom&page=1715",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=1713",
"results": [
{
"id": "mp-561397",
"created_at": "2022-09-04T14:42:58.527749Z",
"structure_string": "S4 O12\n1.0\n4.179413 0.000000 0.000000\n0.000000 6.481202 0.000000\n0.000000 3.344703 9.154610\nS O\n4 12\ndirect\n0.475296 0.829322 0.792342 S\n0.524704 0.170678 0.207658 S\n0.024704 0.829322 0.292342 S\n0.975296 0.170678 0.707658 S\n0.681106 0.269930 0.071919 O\n0.868526 0.717973 0.209009 O\n0.368526 0.282027 0.290991 O\n0.818894 0.269930 0.571919 O\n0.274236 0.996220 0.173737 O\n0.181106 0.730070 0.428081 O\n0.631474 0.717973 0.709009 O\n0.725764 0.003780 0.826263 O\n0.131474 0.282027 0.790991 O\n0.225764 0.996220 0.673737 O\n0.318894 0.730070 0.928081 O\n0.774236 0.003780 0.326263 O\n",
"nsites": 16,
"nelements": 2,
"elements": [
"S",
"O"
],
"chemical_system": "O-S",
"density": 2.144526113545601,
"density_atomic": 0.06452221806637945,
"volume": 247.9765959617112,
"volume_molar": 9.333437287919203,
"formula_full": "S4 O12",
"formula_reduced": "SO3",
"formula_anonymous": "AB3",
"energy": -101.10951363,
"energy_per_atom": -6.319344601875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.86551363,
"band_gap": 5.1612,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013527,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.541000Z",
"spacegroup": 14
},
{
"id": "mp-1027483",
"created_at": "2022-09-04T14:42:58.530759Z",
"structure_string": "Mo4 Se6 S2\n1.0\n1.644917 -2.849079 0.000000\n1.644917 2.849079 0.000000\n0.000000 0.000000 37.295629\nMo Se S\n4 6 2\ndirect\n0.000000 0.000000 0.093913 Mo\n0.000000 0.000000 0.469648 Mo\n0.333333 0.666667 0.281795 Mo\n0.333333 0.666667 0.657553 Mo\n0.000000 0.000000 0.326972 Se\n0.000000 0.000000 0.702716 Se\n0.333333 0.666667 0.424478 Se\n0.333333 0.666667 0.514849 Se\n0.000000 0.000000 0.236618 Se\n0.000000 0.000000 0.612352 Se\n0.333333 0.666667 0.052834 S\n0.333333 0.666667 0.135021 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mo",
"Se",
"S"
],
"chemical_system": "Mo-S-Se",
"density": 4.378029791850835,
"density_atomic": 0.03432771008575115,
"volume": 349.571817345923,
"volume_molar": 17.543089081551315,
"formula_full": "Mo4 Se6 S2",
"formula_reduced": "Mo2Se3S",
"formula_anonymous": "AB2C3",
"energy": -84.99585454999999,
"energy_per_atom": -7.082987879166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.15785455,
"band_gap": 0.4578,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.735000Z",
"spacegroup": 156
},
{
"id": "mp-656345",
"created_at": "2022-09-04T14:42:58.541377Z",
"structure_string": "B4 H20 C4 N2 Cl2 O6\n1.0\n5.563826 0.000000 0.000000\n-0.593027 8.621901 0.000000\n-0.952570 -4.330890 8.263429\nB H C N Cl O\n4 20 4 2 2 6\ndirect\n0.891171 0.069223 0.592887 B\n0.825603 0.869313 0.595898 B\n0.108829 0.930777 0.407113 B\n0.174397 0.130687 0.404102 B\n0.209499 0.503757 0.578117 H\n0.574616 0.788929 0.741970 H\n0.042640 0.512688 0.222939 H\n0.008376 0.698527 0.025478 H\n0.227035 0.462867 0.918545 H\n0.412051 0.325861 0.631171 H\n0.772965 0.537133 0.081455 H\n0.991624 0.301473 0.974522 H\n0.682321 0.052818 0.752543 H\n0.483129 0.476028 0.715472 H\n0.790501 0.496243 0.421883 H\n0.516871 0.523972 0.284528 H\n0.317679 0.947182 0.247457 H\n0.957360 0.487312 0.777061 H\n0.587949 0.674139 0.368829 H\n0.076056 0.221185 0.776856 H\n0.425384 0.211071 0.258030 H\n0.332390 0.206140 0.908523 H\n0.667610 0.793860 0.091477 H\n0.923944 0.778815 0.223144 H\n0.337977 0.407201 0.674686 C\n0.913299 0.606820 0.124876 C\n0.086701 0.393180 0.875124 C\n0.662023 0.592799 0.325314 C\n0.793062 0.706687 0.187267 N\n0.206938 0.293313 0.812733 N\n0.410581 0.883723 0.869221 Cl\n0.589419 0.116277 0.130779 Cl\n0.949882 0.817778 0.507411 O\n0.805902 0.130568 0.686771 O\n0.194098 0.869432 0.313229 O\n0.050118 0.182222 0.492589 O\n0.336338 0.250262 0.319292 O\n0.663662 0.749738 0.680708 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"B",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "B-C-Cl-H-N-O",
"density": 1.2833534177634887,
"density_atomic": 0.09586205289316668,
"volume": 396.4029441592393,
"volume_molar": 6.28209033527726,
"formula_full": "B4 H20 C4 N2 Cl2 O6",
"formula_reduced": "B2H10C2NClO3",
"formula_anonymous": "ABC2D2E3F10",
"energy": -123.23565276,
"energy_per_atom": -3.2430434936842105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.16365276,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0036306,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.367000Z",
"spacegroup": 2
},
{
"id": "mp-556898",
"created_at": "2022-09-04T14:42:58.621719Z",
"structure_string": "V2 Zn4 P4 O18\n1.0\n-4.522487 4.522487 4.608992\n4.522487 -4.522487 4.608992\n4.522487 4.522487 -4.608992\nV Zn P O\n2 4 4 18\ndirect\n0.396058 0.396058 0.000000 V\n0.896058 0.896058 0.000000 V\n0.853314 0.115275 0.500000 Zn\n0.115275 0.615275 0.261960 Zn\n0.353314 0.853314 0.738040 Zn\n0.615275 0.353314 0.500000 Zn\n0.072821 0.572821 0.885724 P\n0.572821 0.687097 0.500000 P\n0.187097 0.072821 0.500000 P\n0.687097 0.187097 0.114276 P\n0.072121 0.072121 0.000000 O\n0.660342 0.160341 0.291950 O\n0.708554 0.674086 0.690497 O\n0.518057 0.483588 0.309503 O\n0.483588 0.174086 0.965531 O\n0.572121 0.572121 0.000000 O\n0.174086 0.208554 0.690497 O\n0.681584 0.881352 0.500000 O\n0.160341 0.868392 0.500000 O\n0.983588 0.018057 0.309503 O\n0.881352 0.381352 0.199767 O\n0.018057 0.708554 0.034469 O\n0.208554 0.518057 0.034469 O\n0.868392 0.368392 0.708050 O\n0.674086 0.983588 0.965531 O\n0.368392 0.660342 0.500000 O\n0.381352 0.181584 0.500000 O\n0.181584 0.681584 0.800233 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"V",
"Zn",
"P",
"O"
],
"chemical_system": "O-P-V-Zn",
"density": 3.4147279819157714,
"density_atomic": 0.07425700543322866,
"volume": 377.0688009386184,
"volume_molar": 8.10986212663136,
"formula_full": "V2 Zn4 P4 O18",
"formula_reduced": "VZn2P2O9",
"formula_anonymous": "AB2C2D9",
"energy": -202.22197356,
"energy_per_atom": -7.222213341428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.45597356,
"band_gap": 2.8472,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0018902,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.842000Z",
"spacegroup": 108
},
{
"id": "mp-1147651",
"created_at": "2022-09-04T14:42:58.622429Z",
"structure_string": "Sn4 Au4\n1.0\n5.686019 0.000000 0.000000\n0.000000 5.686019 0.000000\n0.000000 0.000000 5.686019\nSn Au\n4 4\ndirect\n0.155158 0.344842 0.655158 Sn\n0.344842 0.655158 0.155158 Sn\n0.655158 0.155158 0.344842 Sn\n0.844842 0.844842 0.844842 Sn\n0.834499 0.665501 0.334499 Au\n0.665501 0.334499 0.834499 Au\n0.334499 0.834499 0.665501 Au\n0.165501 0.165501 0.165501 Au\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sn",
"Au"
],
"chemical_system": "Au-Sn",
"density": 11.405820086322574,
"density_atomic": 0.04351761315982043,
"volume": 183.83361170612994,
"volume_molar": 13.83839857641873,
"formula_full": "Sn4 Au4",
"formula_reduced": "SnAu",
"formula_anonymous": "AB",
"energy": -29.41869352,
"energy_per_atom": -3.67733669,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.41869352,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039648,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.591000Z",
"spacegroup": 198
},
{
"id": "mp-1228698",
"created_at": "2022-09-04T14:42:59.114043Z",
"structure_string": "Al4 In1 Ag1 S8\n1.0\n6.404191 -3.639081 0.000000\n6.404191 3.639081 0.000000\n4.336341 0.000000 5.954219\nAl In Ag S\n4 1 1 8\ndirect\n0.375256 0.375256 0.375256 Al\n0.522872 0.991586 0.991586 Al\n0.991586 0.991586 0.522872 Al\n0.991586 0.522872 0.991586 Al\n0.995891 0.995891 0.995891 In\n0.627609 0.627609 0.627609 Ag\n0.218188 0.750268 0.750268 S\n0.750268 0.750268 0.218188 S\n0.750268 0.218188 0.750268 S\n0.761830 0.761830 0.761830 S\n0.769517 0.251523 0.251523 S\n0.251523 0.251523 0.769517 S\n0.251523 0.769517 0.251523 S\n0.242081 0.242081 0.242081 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Al",
"In",
"Ag",
"S"
],
"chemical_system": "Ag-Al-In-S",
"density": 3.512968959830848,
"density_atomic": 0.05044489675034046,
"volume": 277.53055119308004,
"volume_molar": 11.938057460607958,
"formula_full": "Al4 In1 Ag1 S8",
"formula_reduced": "Al4InAgS8",
"formula_anonymous": "ABC4D8",
"energy": -69.29213067,
"energy_per_atom": -4.949437905000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.26813067,
"band_gap": 1.3302999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000247,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.076000Z",
"spacegroup": 160
},
{
"id": "mp-887355",
"created_at": "2022-09-04T14:42:58.522189Z",
"structure_string": "Li7 Mn1 Co3 P6 O24\n1.0\n7.474354 -4.431857 0.000000\n7.474354 4.431857 0.000000\n4.846521 0.000000 7.212389\nLi Mn Co P O\n7 1 3 6 24\ndirect\n0.875280 0.692804 0.253195 Li\n0.692804 0.253195 0.875280 Li\n0.729352 0.146513 0.322681 Li\n0.253195 0.875280 0.692804 Li\n0.322681 0.729352 0.146513 Li\n0.516931 0.516931 0.516931 Li\n0.146513 0.322681 0.729352 Li\n0.143578 0.143578 0.143578 Mn\n0.649638 0.649638 0.649638 Co\n0.854875 0.854875 0.854875 Co\n0.351682 0.351682 0.351682 Co\n0.951116 0.249574 0.545712 P\n0.464326 0.043649 0.744590 P\n0.249574 0.545712 0.951116 P\n0.744590 0.464326 0.043649 P\n0.545712 0.951116 0.249574 P\n0.043649 0.744590 0.464326 P\n0.122502 0.284508 0.524473 O\n0.921355 0.092366 0.735322 O\n0.769919 0.420564 0.565633 O\n0.524473 0.122502 0.284508 O\n0.623150 0.005583 0.802100 O\n0.272141 0.079643 0.892214 O\n0.284508 0.524473 0.122502 O\n0.978374 0.205809 0.384042 O\n0.461841 0.219271 0.567713 O\n0.092366 0.735322 0.921355 O\n0.420564 0.565633 0.769919 O\n0.205809 0.384042 0.978374 O\n0.802100 0.623150 0.005583 O\n0.567713 0.461841 0.219271 O\n0.892214 0.272141 0.079643 O\n0.565633 0.769919 0.420564 O\n0.005583 0.802100 0.623150 O\n0.706492 0.483458 0.875387 O\n0.735322 0.921355 0.092366 O\n0.384042 0.978374 0.205809 O\n0.483458 0.875387 0.706492 O\n0.219271 0.567713 0.461841 O\n0.875387 0.706492 0.483458 O\n0.079643 0.892214 0.272141 O\n",
"nsites": 41,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-Mn-O-P",
"density": 2.9544561469908146,
"density_atomic": 0.08580553763740409,
"volume": 477.82463846631043,
"volume_molar": 7.018359101073736,
"formula_full": "Li7 Mn1 Co3 P6 O24",
"formula_reduced": "Li7MnCo3(PO4)6",
"formula_anonymous": "AB3C6D7E24",
"energy": -291.42529332,
"energy_per_atom": -7.107933983414633,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.35529332,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0009158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.354000Z",
"spacegroup": 146
},
{
"id": "mp-1189341",
"created_at": "2022-09-04T14:42:58.528203Z",
"structure_string": "Hf2 Tl4 Pb2 Se8\n1.0\n4.297466 8.068669 0.000000\n-4.297466 8.068669 0.000000\n0.000000 2.319804 6.722912\nHf Tl Pb Se\n2 4 2 8\ndirect\n0.123831 0.876169 0.750000 Hf\n0.876169 0.123831 0.250000 Hf\n0.125568 0.377956 0.729366 Tl\n0.622044 0.874432 0.770634 Tl\n0.874432 0.622044 0.270634 Tl\n0.377956 0.125568 0.229366 Tl\n0.623294 0.376706 0.750000 Pb\n0.376706 0.623294 0.250000 Pb\n0.004326 0.801078 0.503873 Se\n0.198922 0.995674 0.996127 Se\n0.995674 0.198922 0.496127 Se\n0.801078 0.004326 0.003873 Se\n0.233153 0.551963 0.964487 Se\n0.448037 0.766847 0.535513 Se\n0.766847 0.448037 0.035513 Se\n0.551963 0.233153 0.464487 Se\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Hf",
"Tl",
"Pb",
"Se"
],
"chemical_system": "Hf-Pb-Se-Tl",
"density": 7.908904502123943,
"density_atomic": 0.03431770298901934,
"volume": 466.23167072456835,
"volume_molar": 17.54820467420826,
"formula_full": "Hf2 Tl4 Pb2 Se8",
"formula_reduced": "HfTl2PbSe4",
"formula_anonymous": "ABC2D4",
"energy": -81.60820358,
"energy_per_atom": -5.10051272375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.83220358,
"band_gap": 0.6334000000000009,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024529,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.213000Z",
"spacegroup": 15
},
{
"id": "mp-1201795",
"created_at": "2022-09-04T14:42:58.539207Z",
"structure_string": "Rb2 Fe6 P6 O16 F12\n1.0\n3.800375 10.296576 0.000000\n-3.800375 10.296576 0.000000\n0.000000 1.766505 7.710297\nRb Fe P O F\n2 6 6 16 12\ndirect\n0.648055 0.351945 0.750000 Rb\n0.351945 0.648055 0.250000 Rb\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.137928 0.186804 0.696845 Fe\n0.813196 0.862072 0.803155 Fe\n0.862072 0.813196 0.303155 Fe\n0.186804 0.137928 0.196845 Fe\n0.820536 0.526958 0.420671 P\n0.473042 0.179464 0.079329 P\n0.179464 0.473042 0.579329 P\n0.526958 0.820536 0.920671 P\n0.117973 0.882027 0.750000 P\n0.882027 0.117973 0.250000 P\n0.963346 0.922774 0.708329 O\n0.077226 0.036654 0.791671 O\n0.036654 0.077226 0.291671 O\n0.922774 0.963346 0.208329 O\n0.247188 0.291162 0.571090 O\n0.708838 0.752812 0.928910 O\n0.752812 0.708838 0.428910 O\n0.291162 0.247188 0.071090 O\n0.423982 0.953661 0.759827 O\n0.046339 0.576018 0.740173 O\n0.576018 0.046339 0.240173 O\n0.953661 0.423982 0.259827 O\n0.886543 0.399420 0.586704 O\n0.600580 0.113457 0.913296 O\n0.113457 0.600580 0.413296 O\n0.399420 0.886543 0.086704 O\n0.232398 0.715876 0.898702 F\n0.284124 0.767602 0.601298 F\n0.767602 0.284124 0.101298 F\n0.715876 0.232398 0.398702 F\n0.291274 0.046177 0.442691 F\n0.953823 0.708726 0.057309 F\n0.708726 0.953823 0.557309 F\n0.046177 0.291274 0.942691 F\n0.634184 0.594048 0.393923 F\n0.405952 0.365816 0.106077 F\n0.365816 0.405952 0.606077 F\n0.594048 0.634184 0.893923 F\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Rb",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-O-P-Rb",
"density": 3.2357081123747347,
"density_atomic": 0.06960315171750589,
"volume": 603.4209509716294,
"volume_molar": 8.652109295914787,
"formula_full": "Rb2 Fe6 P6 O16 F12",
"formula_reduced": "RbFe3P3(O4F3)2",
"formula_anonymous": "AB3C3D6E8",
"energy": -297.89370162,
"energy_per_atom": -7.092707181428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.82170162,
"band_gap": 3.5354,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.446000Z",
"spacegroup": 15
},
{
"id": "mp-1173443",
"created_at": "2022-09-04T14:42:58.635251Z",
"structure_string": "Nd4 Ta12 O36\n1.0\n5.573684 -0.000206 -0.023538\n-0.050386 11.828607 11.825425\n0.006690 -1.664090 9.546885\nNd Ta O\n4 12 36\ndirect\n0.262686 0.912009 0.000166 Nd\n0.259251 0.249753 0.998785 Nd\n0.737314 0.754658 0.999834 Nd\n0.740749 0.416914 0.001215 Nd\n0.248092 0.999126 0.249959 Ta\n0.250221 0.835275 0.735089 Ta\n0.250898 0.506078 0.743934 Ta\n0.250607 0.659171 0.261513 Ta\n0.250188 0.332374 0.262894 Ta\n0.247536 0.167307 0.746134 Ta\n0.749779 0.831391 0.264911 Ta\n0.751908 0.667541 0.750041 Ta\n0.752464 0.499360 0.253866 Ta\n0.749812 0.334292 0.737106 Ta\n0.749102 0.160589 0.256066 Ta\n0.749393 0.007496 0.738487 Ta\n0.010776 0.925961 0.207489 O\n0.999836 0.761066 0.216875 O\n0.987317 0.417169 0.233444 O\n0.012845 0.093593 0.234080 O\n0.221130 0.909357 0.496856 O\n0.223137 0.573045 0.500890 O\n0.221861 0.239777 0.502413 O\n0.296358 0.766481 0.999803 O\n0.290186 0.420664 0.999773 O\n0.273668 0.096371 0.000207 O\n0.500119 0.919478 0.741355 O\n0.490119 0.918768 0.232472 O\n0.509881 0.747899 0.767528 O\n0.499881 0.747189 0.258645 O\n0.508238 0.585878 0.734793 O\n0.510580 0.593065 0.231283 O\n0.500668 0.408213 0.774366 O\n0.507959 0.409162 0.264597 O\n0.492041 0.257505 0.735403 O\n0.499332 0.258453 0.225634 O\n0.489420 0.073602 0.768717 O\n0.491762 0.080788 0.265207 O\n0.703642 0.900185 0.000197 O\n0.726332 0.570296 0.999793 O\n0.709814 0.246003 0.000227 O\n0.778870 0.757309 0.503144 O\n0.778139 0.426890 0.497587 O\n0.776863 0.093622 0.499110 O\n0.000164 0.905600 0.783125 O\n0.989224 0.740706 0.792511 O\n0.987155 0.573074 0.765920 O\n0.988779 0.602365 0.206748 O\n0.999320 0.398193 0.804549 O\n0.012683 0.249498 0.766556 O\n0.000680 0.268473 0.195451 O\n0.011221 0.064302 0.793252 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Nd",
"Ta",
"O"
],
"chemical_system": "Nd-O-Ta",
"density": 7.468788999982051,
"density_atomic": 0.07035605645518359,
"volume": 739.0977070058455,
"volume_molar": 8.559520051889308,
"formula_full": "Nd4 Ta12 O36",
"formula_reduced": "NdTa3O9",
"formula_anonymous": "AB3C9",
"energy": -521.38319448,
"energy_per_atom": -10.026599893846155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -496.65119448,
"band_gap": 2.3868,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006345,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.195000Z",
"spacegroup": 2
},
{
"id": "mp-557988",
"created_at": "2022-09-04T14:42:58.692888Z",
"structure_string": "Ni6 Te2 Mo4 O22\n1.0\n4.431960 4.839115 0.000000\n-4.431960 4.839115 0.000000\n0.000000 2.373056 10.022885\nNi Te Mo O\n6 2 4 22\ndirect\n0.911721 0.560203 0.868572 Ni\n0.088279 0.439797 0.131428 Ni\n0.439797 0.088279 0.131428 Ni\n0.738149 0.738149 0.610859 Ni\n0.560203 0.911721 0.868572 Ni\n0.261851 0.261851 0.389141 Ni\n0.414277 0.414277 0.816221 Te\n0.585723 0.585723 0.183779 Te\n0.212365 0.787635 0.500000 Mo\n0.969045 0.969045 0.239184 Mo\n0.787635 0.212365 0.500000 Mo\n0.030955 0.030955 0.760816 Mo\n0.717423 0.030324 0.197885 O\n0.802279 0.470967 0.067614 O\n0.221245 0.547691 0.442747 O\n0.529033 0.197721 0.932386 O\n0.726181 0.033446 0.670435 O\n0.452309 0.778755 0.557253 O\n0.381406 0.381406 0.192212 O\n0.197721 0.529033 0.932386 O\n0.778755 0.452309 0.557253 O\n0.030324 0.717423 0.197885 O\n0.969676 0.282577 0.802115 O\n0.033446 0.726181 0.670435 O\n0.470967 0.802279 0.067614 O\n0.618594 0.618594 0.807788 O\n0.106429 0.106429 0.562040 O\n0.893571 0.893571 0.437960 O\n0.273819 0.966554 0.329565 O\n0.282577 0.969676 0.802115 O\n0.866474 0.866474 0.893864 O\n0.966554 0.273819 0.329565 O\n0.133526 0.133526 0.106136 O\n0.547691 0.221245 0.442747 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Ni",
"Te",
"Mo",
"O"
],
"chemical_system": "Mo-Ni-O-Te",
"density": 5.187704815959185,
"density_atomic": 0.07908505095872469,
"volume": 429.9169007015619,
"volume_molar": 7.614764973905142,
"formula_full": "Ni6 Te2 Mo4 O22",
"formula_reduced": "Ni3TeMo2O11",
"formula_anonymous": "AB2C3D11",
"energy": -249.4126802,
"energy_per_atom": -7.335667064705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.2446802,
"band_gap": 2.6087,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999369,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.242000Z",
"spacegroup": 12
},
{
"id": "mp-979940",
"created_at": "2022-09-04T14:42:59.149246Z",
"structure_string": "Yb3 Zr1\n1.0\n0.000000 4.008166 4.008166\n4.008166 0.000000 4.008166\n4.008166 4.008166 0.000000\nYb Zr\n3 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Zr\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Yb",
"Zr"
],
"chemical_system": "Yb-Zr",
"density": 7.86967291345757,
"density_atomic": 0.031059388172164252,
"volume": 128.78553749441986,
"volume_molar": 19.38911586609135,
"formula_full": "Yb3 Zr1",
"formula_reduced": "Yb3Zr",
"formula_anonymous": "AB3",
"energy": -11.69827717,
"energy_per_atom": -2.9245692925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.69827717,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.507568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.006000Z",
"spacegroup": 225
}
]
}