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=12169",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=12167",
"results": [
{
"id": "mp-510015",
"created_at": "2022-09-04T14:46:02.209294Z",
"structure_string": "Ba4 Co2 Si4 O14\n1.0\n5.485599 0.000000 0.000000\n0.000000 8.319162 0.000000\n0.000000 0.000000 8.319162\nBa Co Si O\n4 2 4 14\ndirect\n0.009337 0.334178 0.165822 Ba\n0.990663 0.165822 0.665822 Ba\n0.990663 0.834178 0.334178 Ba\n0.009337 0.665822 0.834178 Ba\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.541399 0.636280 0.136280 Si\n0.458601 0.136280 0.363720 Si\n0.458601 0.863720 0.636280 Si\n0.541399 0.363720 0.863720 Si\n0.638945 0.500000 0.000000 O\n0.361055 0.000000 0.500000 O\n0.246419 0.639074 0.139074 O\n0.753582 0.139074 0.360926 O\n0.753582 0.860926 0.639074 O\n0.246419 0.360926 0.860926 O\n0.676814 0.804217 0.078130 O\n0.323186 0.078130 0.195783 O\n0.323186 0.921870 0.804217 O\n0.676814 0.195783 0.921870 O\n0.323186 0.304217 0.421870 O\n0.323186 0.695783 0.578130 O\n0.676814 0.421870 0.695783 O\n0.676814 0.578130 0.304217 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"Co",
"Si",
"O"
],
"chemical_system": "Ba-Co-O-Si",
"density": 4.389213557666858,
"density_atomic": 0.06321614689869211,
"volume": 379.64983912198136,
"volume_molar": 9.526269877933027,
"formula_full": "Ba4 Co2 Si4 O14",
"formula_reduced": "Ba2CoSi2O7",
"formula_anonymous": "AB2C2D7",
"energy": -186.34112059,
"energy_per_atom": -7.764213357916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.44712059,
"band_gap": 2.6655999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.292000Z",
"spacegroup": 113
},
{
"id": "mp-31301",
"created_at": "2022-09-04T14:46:02.238905Z",
"structure_string": "Li2 Sn8 Au6\n1.0\n2.295987 -3.976767 0.000000\n2.295987 3.976767 0.000000\n0.000000 0.000000 20.948526\nLi Sn Au\n2 8 6\ndirect\n0.666667 0.333333 0.712432 Li\n0.333333 0.666667 0.212432 Li\n0.000000 0.000000 0.795830 Sn\n0.000000 0.000000 0.295830 Sn\n0.000000 0.000000 0.529104 Sn\n0.000000 0.000000 0.029104 Sn\n0.666667 0.333333 0.125260 Sn\n0.333333 0.666667 0.625260 Sn\n0.666667 0.333333 0.407418 Sn\n0.333333 0.666667 0.907418 Sn\n0.666667 0.333333 0.844706 Au\n0.333333 0.666667 0.344706 Au\n0.666667 0.333333 0.984545 Au\n0.333333 0.666667 0.484545 Au\n0.000000 0.000000 0.664934 Au\n0.000000 0.000000 0.164934 Au\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Sn",
"Au"
],
"chemical_system": "Au-Li-Sn",
"density": 9.312505148824389,
"density_atomic": 0.04182509593981217,
"volume": 382.54544647129035,
"volume_molar": 14.398390785919723,
"formula_full": "Li2 Sn8 Au6",
"formula_reduced": "LiSn4Au3",
"formula_anonymous": "AB3C4",
"energy": -60.05513475,
"energy_per_atom": -3.753445921875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.05513475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001454,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.802000Z",
"spacegroup": 186
},
{
"id": "mp-558757",
"created_at": "2022-09-04T14:46:02.337725Z",
"structure_string": "La8 Cu12 Mo18 O72\n1.0\n7.488369 -10.592681 0.000000\n7.488369 10.592681 0.000000\n-7.495521 0.000000 10.587621\nLa Cu Mo O\n8 12 18 72\ndirect\n0.454438 0.402713 0.947727 La\n0.947727 0.454438 0.402713 La\n0.902713 0.954438 0.447727 La\n0.954438 0.447727 0.902713 La\n0.447727 0.902713 0.954438 La\n0.009844 0.009844 0.009844 La\n0.402713 0.947727 0.454438 La\n0.509844 0.509844 0.509844 La\n0.331182 0.399349 0.641326 Cu\n0.064950 0.271365 0.509229 Cu\n0.831182 0.141326 0.899349 Cu\n0.399349 0.641326 0.331182 Cu\n0.009229 0.771365 0.564950 Cu\n0.509229 0.064950 0.271365 Cu\n0.641326 0.331182 0.399349 Cu\n0.564950 0.009229 0.771365 Cu\n0.771365 0.564950 0.009229 Cu\n0.271365 0.509229 0.064950 Cu\n0.141326 0.899349 0.831182 Cu\n0.899349 0.831182 0.141326 Cu\n0.583583 0.329044 0.696323 Mo\n0.829044 0.083583 0.196323 Mo\n0.504288 0.756577 0.202027 Mo\n0.656582 0.703059 0.910168 Mo\n0.202027 0.504288 0.756577 Mo\n0.910168 0.656582 0.703059 Mo\n0.256577 0.004288 0.702027 Mo\n0.156582 0.410168 0.203059 Mo\n0.703059 0.910168 0.656582 Mo\n0.083583 0.196323 0.829044 Mo\n0.329044 0.696323 0.583583 Mo\n0.756577 0.202027 0.504288 Mo\n0.702027 0.256577 0.004288 Mo\n0.196323 0.829044 0.083583 Mo\n0.696323 0.583583 0.329044 Mo\n0.410168 0.203059 0.156582 Mo\n0.004288 0.702027 0.256577 Mo\n0.203059 0.156582 0.410168 Mo\n0.429124 0.591253 0.075679 O\n0.109996 0.097562 0.246606 O\n0.609996 0.746606 0.597562 O\n0.135191 0.666714 0.040304 O\n0.125534 0.469891 0.841851 O\n0.746606 0.597562 0.609996 O\n0.782498 0.316679 0.169074 O\n0.292437 0.959766 0.826445 O\n0.792437 0.326445 0.459766 O\n0.341851 0.969891 0.625534 O\n0.074294 0.867388 0.075181 O\n0.575679 0.091253 0.929124 O\n0.469891 0.841851 0.125534 O\n0.097562 0.246606 0.109996 O\n0.540304 0.166714 0.635191 O\n0.471585 0.092441 0.130442 O\n0.630442 0.592441 0.971585 O\n0.932191 0.243134 0.333198 O\n0.571198 0.781262 0.934309 O\n0.826445 0.292437 0.959766 O\n0.432191 0.833198 0.743134 O\n0.324437 0.481659 0.321269 O\n0.666714 0.040304 0.135191 O\n0.934309 0.571198 0.781262 O\n0.635191 0.540304 0.166714 O\n0.575181 0.367388 0.574294 O\n0.092441 0.130442 0.471585 O\n0.040304 0.135191 0.666714 O\n0.959766 0.826445 0.292437 O\n0.075181 0.074294 0.867388 O\n0.816679 0.282498 0.669074 O\n0.743134 0.432191 0.833198 O\n0.326445 0.459766 0.792437 O\n0.434309 0.281262 0.071198 O\n0.833198 0.743134 0.432191 O\n0.973424 0.242724 0.853486 O\n0.473424 0.353486 0.742724 O\n0.246606 0.109996 0.097562 O\n0.282498 0.669074 0.816679 O\n0.781262 0.934309 0.571198 O\n0.169074 0.782498 0.316679 O\n0.574294 0.575181 0.367388 O\n0.075679 0.429124 0.591253 O\n0.166714 0.635191 0.540304 O\n0.742724 0.473424 0.353486 O\n0.853486 0.973424 0.242724 O\n0.969891 0.625534 0.341851 O\n0.592441 0.971585 0.630442 O\n0.841851 0.125534 0.469891 O\n0.242724 0.853486 0.973424 O\n0.367388 0.574294 0.575181 O\n0.481659 0.321269 0.324437 O\n0.130442 0.471585 0.092441 O\n0.316679 0.169074 0.782498 O\n0.929124 0.575679 0.091253 O\n0.071198 0.434309 0.281262 O\n0.459766 0.792437 0.326445 O\n0.625534 0.341851 0.969891 O\n0.597562 0.609996 0.746606 O\n0.867388 0.075181 0.074294 O\n0.971585 0.630442 0.592441 O\n0.353486 0.742724 0.473424 O\n0.091253 0.929124 0.575679 O\n0.821269 0.981659 0.824437 O\n0.333198 0.932191 0.243134 O\n0.321269 0.324437 0.481659 O\n0.281262 0.071198 0.434309 O\n0.824437 0.821269 0.981659 O\n0.243134 0.333198 0.932191 O\n0.669074 0.816679 0.282498 O\n0.591253 0.075679 0.429124 O\n0.981659 0.824437 0.821269 O\n",
"nsites": 110,
"nelements": 4,
"elements": [
"La",
"Cu",
"Mo",
"O"
],
"chemical_system": "Cu-La-Mo-O",
"density": 4.698567592896253,
"density_atomic": 0.06548942426412666,
"volume": 1679.660513678619,
"volume_molar": 9.195592765805953,
"formula_full": "La8 Cu12 Mo18 O72",
"formula_reduced": "La4Cu6(MoO4)9",
"formula_anonymous": "A4B6C9D36",
"energy": -877.7351852400001,
"energy_per_atom": -7.979410774909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -770.63518524,
"band_gap": 1.4495999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.04e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.201000Z",
"spacegroup": 161
},
{
"id": "mp-1095591",
"created_at": "2022-09-04T14:46:02.381820Z",
"structure_string": "Tm3 Cu4 Sn4\n1.0\n2.216563 8.044298 0.000000\n-2.216563 8.044298 0.000000\n0.000000 2.893064 6.278024\nTm Cu Sn\n3 4 4\ndirect\n0.000000 0.000000 0.500000 Tm\n0.130485 0.130485 0.857552 Tm\n0.869515 0.869515 0.142448 Tm\n0.317011 0.317011 0.877902 Cu\n0.682989 0.682989 0.122098 Cu\n0.340020 0.340020 0.475320 Cu\n0.659980 0.659980 0.524680 Cu\n0.215640 0.215640 0.300996 Sn\n0.784360 0.784360 0.699004 Sn\n0.509418 0.509418 0.193703 Sn\n0.490582 0.490582 0.806297 Sn\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Tm",
"Cu",
"Sn"
],
"chemical_system": "Cu-Sn-Tm",
"density": 9.166118117186159,
"density_atomic": 0.04913279696676608,
"volume": 223.8830410456891,
"volume_molar": 12.256865335945433,
"formula_full": "Tm3 Cu4 Sn4",
"formula_reduced": "Tm3(CuSn)4",
"formula_anonymous": "A3B4C4",
"energy": -51.05585714,
"energy_per_atom": -4.6414415581818185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.05585714,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005085,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.977000Z",
"spacegroup": 12
},
{
"id": "mp-1095891",
"created_at": "2022-09-04T14:46:02.465598Z",
"structure_string": "Sr2 Ag1 Sb1\n1.0\n-6.085752 6.522022 9.203731\n6.085752 -6.522022 9.203731\n6.085752 6.522022 -9.203731\nSr Ag Sb\n2 1 1\ndirect\n0.000000 0.259808 0.259808 Sr\n0.000000 0.740192 0.740192 Sr\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Sb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Ag",
"Sb"
],
"chemical_system": "Ag-Sb-Sr",
"density": 0.46008952550354276,
"density_atomic": 0.002737408258530996,
"volume": 1461.2361848234366,
"volume_molar": 219.9942497153028,
"formula_full": "Sr2 Ag1 Sb1",
"formula_reduced": "Sr2AgSb",
"formula_anonymous": "ABC2",
"energy": -7.62276499,
"energy_per_atom": -1.9056912475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.43076499,
"band_gap": 0.3261000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.440000Z",
"spacegroup": 71
},
{
"id": "mp-561008",
"created_at": "2022-09-04T14:46:02.544865Z",
"structure_string": "Ca8 P16 O48\n1.0\n10.155995 6.939334 0.000000\n-10.155995 6.939334 0.000000\n0.000000 0.562569 6.822845\nCa P O\n8 16 48\ndirect\n0.139918 0.520487 0.684765 Ca\n0.640923 0.529370 0.195704 Ca\n0.151614 0.020653 0.189142 Ca\n0.647682 0.029229 0.700533 Ca\n0.029229 0.647682 0.200533 Ca\n0.020653 0.151614 0.689142 Ca\n0.529370 0.640923 0.695704 Ca\n0.520487 0.139918 0.184765 Ca\n0.457295 0.348744 0.504891 P\n0.955795 0.357711 0.022443 P\n0.000014 0.862972 0.567017 P\n0.821278 0.681581 0.822905 P\n0.839567 0.499405 0.538144 P\n0.327315 0.710849 0.359397 P\n0.862972 0.000014 0.067017 P\n0.215302 0.326010 0.364708 P\n0.179396 0.827294 0.835454 P\n0.681581 0.821278 0.322905 P\n0.326010 0.215302 0.864708 P\n0.827294 0.179396 0.335454 P\n0.357711 0.955795 0.522443 P\n0.710849 0.327315 0.859397 P\n0.348744 0.457295 0.004891 P\n0.499405 0.839567 0.038144 P\n0.287887 0.008299 0.403031 O\n0.671277 0.903281 0.469986 O\n0.399154 0.655494 0.466143 O\n0.347681 0.833847 0.444370 O\n0.668436 0.699172 0.396068 O\n0.848150 0.166732 0.549317 O\n0.375020 0.748760 0.132471 O\n0.640449 0.198134 0.860416 O\n0.833847 0.347681 0.944370 O\n0.336414 0.363711 0.467307 O\n0.748760 0.375020 0.632471 O\n0.198134 0.640449 0.360416 O\n0.014207 0.787000 0.410930 O\n0.350972 0.130757 0.005194 O\n0.422109 0.248103 0.680403 O\n0.655494 0.399154 0.966143 O\n0.166732 0.848150 0.049317 O\n0.012777 0.985750 0.499399 O\n0.248103 0.422109 0.180403 O\n0.304495 0.920359 0.745708 O\n0.030961 0.485328 0.025608 O\n0.514604 0.810528 0.829792 O\n0.091931 0.876765 0.730021 O\n0.804681 0.876032 0.192372 O\n0.008299 0.287887 0.903031 O\n0.699172 0.668436 0.896068 O\n0.876765 0.091931 0.230021 O\n0.985750 0.012777 0.999399 O\n0.920359 0.304495 0.245708 O\n0.363711 0.336414 0.967307 O\n0.164441 0.705750 0.788028 O\n0.803491 0.589245 0.659779 O\n0.178077 0.204648 0.298399 O\n0.505698 0.306532 0.331180 O\n0.810528 0.514604 0.329792 O\n0.589245 0.803491 0.159779 O\n0.306532 0.505698 0.831180 O\n0.204648 0.178077 0.798399 O\n0.876032 0.804681 0.692372 O\n0.535488 0.466239 0.565434 O\n0.466239 0.535488 0.065434 O\n0.787000 0.014207 0.910930 O\n0.485328 0.030961 0.525608 O\n0.130757 0.350972 0.505194 O\n0.964385 0.512680 0.560694 O\n0.705750 0.164441 0.288028 O\n0.903281 0.671277 0.969986 O\n0.512680 0.964385 0.060694 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Ca",
"P",
"O"
],
"chemical_system": "Ca-O-P",
"density": 2.7353732143996803,
"density_atomic": 0.07486808521538788,
"volume": 961.6914843335891,
"volume_molar": 8.043668731041956,
"formula_full": "Ca8 P16 O48",
"formula_reduced": "Ca(PO3)2",
"formula_anonymous": "AB2C6",
"energy": -553.35856425,
"energy_per_atom": -7.685535614583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.38256425,
"band_gap": 5.5318000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033098,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.198000Z",
"spacegroup": 9
},
{
"id": "mp-541055",
"created_at": "2022-09-04T14:46:09.087792Z",
"structure_string": "Cs8 Se20\n1.0\n7.324198 0.000000 0.000000\n0.000000 7.673507 0.000000\n0.000000 0.000000 19.491801\nCs Se\n8 20\ndirect\n0.622062 0.417220 0.512536 Cs\n0.122062 0.082780 0.487464 Cs\n0.377938 0.917220 0.987464 Cs\n0.877938 0.582780 0.012536 Cs\n0.080173 0.250432 0.837599 Cs\n0.580173 0.249568 0.162401 Cs\n0.919827 0.750432 0.662401 Cs\n0.419827 0.749568 0.337599 Cs\n0.598188 0.919165 0.521934 Se\n0.098188 0.580835 0.478066 Se\n0.401812 0.419165 0.978066 Se\n0.901812 0.080835 0.021934 Se\n0.434214 0.871219 0.624090 Se\n0.934214 0.628781 0.375910 Se\n0.565786 0.371219 0.875910 Se\n0.065786 0.128781 0.124090 Se\n0.455381 0.121038 0.697590 Se\n0.955380 0.378962 0.302410 Se\n0.544620 0.621038 0.802410 Se\n0.044619 0.878962 0.197590 Se\n0.254478 0.339251 0.650733 Se\n0.754478 0.160749 0.349267 Se\n0.745522 0.839251 0.849267 Se\n0.245522 0.660749 0.150733 Se\n0.948191 0.245956 0.657431 Se\n0.448191 0.254044 0.342569 Se\n0.051809 0.745956 0.842569 Se\n0.551809 0.754044 0.157431 Se\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Cs",
"Se"
],
"chemical_system": "Cs-Se",
"density": 4.005427614896802,
"density_atomic": 0.025559484621490113,
"volume": 1095.4837476049079,
"volume_molar": 23.561276172746673,
"formula_full": "Cs8 Se20",
"formula_reduced": "Cs2Se5",
"formula_anonymous": "A2B5",
"energy": -103.53412345,
"energy_per_atom": -3.6976472660714284,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.09412345,
"band_gap": 0.9618,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.72e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.540000Z",
"spacegroup": 19
},
{
"id": "mp-774582",
"created_at": "2022-09-04T14:46:09.091349Z",
"structure_string": "Li8 Ti12 Mn4 O32\n1.0\n8.562535 0.000000 0.000000\n0.000000 8.562535 0.000000\n0.000000 0.000000 8.562535\nLi Ti Mn O\n8 12 4 32\ndirect\n0.001528 0.001528 0.001528 Li\n0.248472 0.248472 0.248472 Li\n0.251528 0.751528 0.748472 Li\n0.498472 0.998472 0.501528 Li\n0.501528 0.498472 0.998472 Li\n0.748472 0.251528 0.751528 Li\n0.751528 0.748472 0.251528 Li\n0.998472 0.501528 0.498472 Li\n0.121929 0.128071 0.625000 Ti\n0.125000 0.378071 0.871929 Ti\n0.128071 0.625000 0.121929 Ti\n0.371929 0.375000 0.621929 Ti\n0.375000 0.621929 0.371929 Ti\n0.378071 0.871929 0.125000 Ti\n0.621929 0.371929 0.375000 Ti\n0.625000 0.121929 0.128071 Ti\n0.628071 0.875000 0.878071 Ti\n0.871929 0.125000 0.378071 Ti\n0.875000 0.878071 0.628071 Ti\n0.878071 0.628071 0.875000 Ti\n0.125000 0.875000 0.375000 Mn\n0.375000 0.125000 0.875000 Mn\n0.625000 0.625000 0.625000 Mn\n0.875000 0.375000 0.125000 Mn\n0.097343 0.130209 0.392961 O\n0.107039 0.902657 0.630209 O\n0.114708 0.614708 0.885292 O\n0.119791 0.152657 0.857039 O\n0.130209 0.392961 0.097343 O\n0.135292 0.364708 0.635292 O\n0.142961 0.619791 0.347343 O\n0.152657 0.857039 0.119791 O\n0.347343 0.142961 0.619791 O\n0.357039 0.380209 0.847343 O\n0.364708 0.635292 0.135292 O\n0.369791 0.607039 0.597343 O\n0.380209 0.847343 0.357039 O\n0.385292 0.385292 0.385292 O\n0.392961 0.097343 0.130209 O\n0.402657 0.869791 0.892961 O\n0.597343 0.369791 0.607039 O\n0.607039 0.597343 0.369791 O\n0.614708 0.885292 0.114708 O\n0.619791 0.347343 0.142961 O\n0.630209 0.107039 0.902657 O\n0.635292 0.135292 0.364708 O\n0.642961 0.880209 0.652657 O\n0.652657 0.642961 0.880209 O\n0.847343 0.357039 0.380209 O\n0.857039 0.119791 0.152657 O\n0.864708 0.864708 0.864708 O\n0.869791 0.892961 0.402657 O\n0.880209 0.652657 0.642961 O\n0.885292 0.114708 0.614708 O\n0.892961 0.402657 0.869791 O\n0.902657 0.630209 0.107039 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.6017393984151904,
"density_atomic": 0.08920330551153786,
"volume": 627.7794267697486,
"volume_molar": 6.751028703999175,
"formula_full": "Li8 Ti12 Mn4 O32",
"formula_reduced": "Li2Ti3MnO8",
"formula_anonymous": "AB2C3D8",
"energy": -476.9560583700001,
"energy_per_atom": -8.51707247089286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -448.30005836999993,
"band_gap": 1.7513000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.7963746,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.409000Z",
"spacegroup": 212
},
{
"id": "mp-4214",
"created_at": "2022-09-04T14:46:09.134611Z",
"structure_string": "Lu8 Fe56 B4\n1.0\n8.700447 0.000000 0.000000\n0.000000 8.700447 0.000000\n0.000000 0.000000 11.774818\nLu Fe B\n8 56 4\ndirect\n0.856540 0.143460 0.000000 Lu\n0.356540 0.356540 0.500000 Lu\n0.643460 0.643460 0.500000 Lu\n0.143460 0.856540 0.000000 Lu\n0.734000 0.734000 0.000000 Lu\n0.766000 0.234000 0.500000 Lu\n0.234000 0.766000 0.500000 Lu\n0.266000 0.266000 0.000000 Lu\n0.357985 0.037281 0.173795 Fe\n0.642015 0.962719 0.173795 Fe\n0.037281 0.357985 0.826205 Fe\n0.537281 0.142015 0.673795 Fe\n0.462719 0.857985 0.673795 Fe\n0.142015 0.537281 0.326205 Fe\n0.857985 0.462719 0.326205 Fe\n0.962719 0.642015 0.826205 Fe\n0.642015 0.962719 0.826205 Fe\n0.357985 0.037281 0.826205 Fe\n0.962719 0.642015 0.173795 Fe\n0.462719 0.857985 0.326205 Fe\n0.537281 0.142015 0.326205 Fe\n0.857985 0.462719 0.673795 Fe\n0.142015 0.537281 0.673795 Fe\n0.037281 0.357985 0.173795 Fe\n0.565646 0.224270 0.125596 Fe\n0.434354 0.775730 0.125596 Fe\n0.224270 0.565646 0.874404 Fe\n0.724270 0.934354 0.625596 Fe\n0.275730 0.065646 0.625596 Fe\n0.934354 0.724270 0.374404 Fe\n0.065646 0.275730 0.374404 Fe\n0.775730 0.434354 0.874404 Fe\n0.434354 0.775730 0.874404 Fe\n0.565646 0.224270 0.874404 Fe\n0.775730 0.434354 0.125596 Fe\n0.275730 0.065646 0.374404 Fe\n0.724270 0.934354 0.374404 Fe\n0.065646 0.275730 0.625596 Fe\n0.934354 0.724270 0.625596 Fe\n0.224270 0.565646 0.125596 Fe\n0.683215 0.683215 0.754012 Fe\n0.316785 0.316785 0.754012 Fe\n0.683215 0.683215 0.245988 Fe\n0.183215 0.816785 0.254012 Fe\n0.816785 0.183215 0.254012 Fe\n0.816785 0.183215 0.745988 Fe\n0.183215 0.816785 0.745988 Fe\n0.316785 0.316785 0.245988 Fe\n0.903130 0.903130 0.801916 Fe\n0.096870 0.096870 0.801916 Fe\n0.903130 0.903130 0.198084 Fe\n0.403130 0.596870 0.301916 Fe\n0.596870 0.403130 0.301916 Fe\n0.596870 0.403130 0.698084 Fe\n0.403130 0.596870 0.698084 Fe\n0.096870 0.096870 0.198084 Fe\n0.000000 0.000000 0.383831 Fe\n0.500000 0.500000 0.883831 Fe\n0.500000 0.500000 0.116169 Fe\n0.000000 0.000000 0.616169 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.625402 0.374598 0.000000 B\n0.125402 0.125402 0.500000 B\n0.874598 0.874598 0.500000 B\n0.374598 0.625402 0.000000 B\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Lu",
"Fe",
"B"
],
"chemical_system": "B-Fe-Lu",
"density": 8.514447488871317,
"density_atomic": 0.07629069618350051,
"volume": 891.3275589521551,
"volume_molar": 7.893676504819228,
"formula_full": "Lu8 Fe56 B4",
"formula_reduced": "Lu2Fe14B",
"formula_anonymous": "AB2C14",
"energy": -545.69482363,
"energy_per_atom": -8.024923876911764,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -545.69482363,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 123.1107893,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.515000Z",
"spacegroup": 136
},
{
"id": "mp-1030566",
"created_at": "2022-09-04T14:46:09.142370Z",
"structure_string": "Mo1 W3 Se4 S4\n1.0\n1.626419 -2.817041 0.000000\n1.626419 2.817041 0.000000\n0.000000 0.000000 36.883417\nMo W Se S\n1 3 4 4\ndirect\n0.000000 0.000000 0.093910 Mo\n0.000000 0.000000 0.469657 W\n0.333333 0.666667 0.281796 W\n0.333333 0.666667 0.657545 W\n0.333333 0.666667 0.047865 Se\n0.333333 0.666667 0.423329 Se\n0.333333 0.666667 0.139957 Se\n0.333333 0.666667 0.516013 Se\n0.000000 0.000000 0.323849 S\n0.000000 0.000000 0.699609 S\n0.000000 0.000000 0.239744 S\n0.000000 0.000000 0.615475 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 5.363026695390045,
"density_atomic": 0.03550540694467105,
"volume": 337.9766923584313,
"volume_molar": 16.961193458180748,
"formula_full": "Mo1 W3 Se4 S4",
"formula_reduced": "MoW3(SeS)4",
"formula_anonymous": "AB3C4D4",
"energy": -92.58013181,
"energy_per_atom": -7.715010984166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.68013181,
"band_gap": 0.7667000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.63e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.167000Z",
"spacegroup": 156
},
{
"id": "mp-8136",
"created_at": "2022-09-04T14:46:09.145057Z",
"structure_string": "Th2 S2 O2\n1.0\n3.979977 0.000000 0.000000\n0.000000 3.979977 0.000000\n0.000000 0.000000 6.787331\nTh S O\n2 2 2\ndirect\n0.500000 0.000000 0.799895 Th\n0.000000 0.500000 0.200105 Th\n0.000000 0.500000 0.637979 S\n0.500000 0.000000 0.362021 S\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Th",
"S",
"O"
],
"chemical_system": "O-S-Th",
"density": 8.652385531608688,
"density_atomic": 0.05580731093808491,
"volume": 107.51279535143101,
"volume_molar": 10.79095311845652,
"formula_full": "Th2 S2 O2",
"formula_reduced": "ThSO",
"formula_anonymous": "ABC",
"energy": -53.58120076,
"energy_per_atom": -8.930200126666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.20120075999999,
"band_gap": 1.1144999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.023000Z",
"spacegroup": 129
},
{
"id": "mp-1106036",
"created_at": "2022-09-04T14:46:09.174989Z",
"structure_string": "Tb2 Co8 B8\n1.0\n5.000441 0.000000 0.000000\n0.000000 5.000441 0.000000\n0.000000 0.000000 6.978172\nTb Co B\n2 8 8\ndirect\n0.750000 0.250000 0.250000 Tb\n0.250000 0.750000 0.750000 Tb\n0.004456 0.750000 0.113115 Co\n0.495544 0.750000 0.113115 Co\n0.750000 0.004456 0.613115 Co\n0.750000 0.495544 0.613115 Co\n0.995544 0.250000 0.886885 Co\n0.504456 0.250000 0.886885 Co\n0.250000 0.995544 0.386885 Co\n0.250000 0.504456 0.386885 Co\n0.575665 0.750000 0.408002 B\n0.924335 0.750000 0.408002 B\n0.750000 0.575665 0.908002 B\n0.750000 0.924335 0.908002 B\n0.424335 0.250000 0.591998 B\n0.075665 0.250000 0.591998 B\n0.250000 0.424335 0.091998 B\n0.250000 0.075665 0.091998 B\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Tb",
"Co",
"B"
],
"chemical_system": "B-Co-Tb",
"density": 8.334851491610632,
"density_atomic": 0.1031606857499618,
"volume": 174.4850750956419,
"volume_molar": 5.837631570806255,
"formula_full": "Tb2 Co8 B8",
"formula_reduced": "Tb(CoB)4",
"formula_anonymous": "AB4C4",
"energy": -128.50962646,
"energy_per_atom": -7.139423692222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.50962646,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0155033,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.057000Z",
"spacegroup": 137
}
]
}