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=8",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=6",
"results": [
{
"id": "mp-669358",
"created_at": "2022-09-04T14:47:38.662520Z",
"structure_string": "Cd11 I22\n1.0\n2.173082 -3.763888 0.000000\n2.173082 3.763888 0.000000\n0.000000 0.000000 80.839048\nCd I\n11 22\ndirect\n0.000000 0.000000 0.931812 Cd\n0.000000 0.000000 0.022734 Cd\n0.000000 0.000000 0.840900 Cd\n0.000000 0.000000 0.386394 Cd\n0.000000 0.000000 0.749995 Cd\n0.333333 0.666667 0.204548 Cd\n0.333333 0.666667 0.113640 Cd\n0.000000 0.000000 0.477279 Cd\n0.000000 0.000000 0.295465 Cd\n0.000000 0.000000 0.659071 Cd\n0.000000 0.000000 0.568175 Cd\n0.666667 0.333333 0.589550 I\n0.333333 0.666667 0.546785 I\n0.333333 0.666667 0.455883 I\n0.666667 0.333333 0.407783 I\n0.333333 0.666667 0.637687 I\n0.666667 0.333333 0.862293 I\n0.666667 0.333333 0.953199 I\n0.333333 0.666667 0.728592 I\n0.666667 0.333333 0.771379 I\n0.333333 0.666667 0.819519 I\n0.666667 0.333333 0.044127 I\n0.000000 0.000000 0.183141 I\n0.666667 0.333333 0.225924 I\n0.000000 0.000000 0.092244 I\n0.333333 0.666667 0.910397 I\n0.333333 0.666667 0.274081 I\n0.333333 0.666667 0.001371 I\n0.666667 0.333333 0.316867 I\n0.333333 0.666667 0.365008 I\n0.666667 0.333333 0.680461 I\n0.666667 0.333333 0.135036 I\n0.666667 0.333333 0.498660 I\n",
"nsites": 33,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.0584769726966545,
"density_atomic": 0.024954561762523288,
"volume": 1322.4035073843427,
"volume_molar": 24.132424433291547,
"formula_full": "Cd11 I22",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy": -71.31216322,
"energy_per_atom": -2.160974643030303,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.97416322,
"band_gap": 2.361,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001172,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.108000Z",
"spacegroup": 156
},
{
"id": "mp-1184726",
"created_at": "2022-09-04T14:47:39.267538Z",
"structure_string": "Hg2 Ge6\n1.0\n3.125083 -5.412802 0.000000\n3.125083 5.412802 0.000000\n0.000000 0.000000 5.050270\nHg Ge\n2 6\ndirect\n0.333333 0.666667 0.750000 Hg\n0.666667 0.333333 0.250000 Hg\n0.160855 0.321711 0.250000 Ge\n0.678289 0.839145 0.250000 Ge\n0.160855 0.839145 0.250000 Ge\n0.839145 0.678289 0.750000 Ge\n0.321711 0.160855 0.750000 Ge\n0.839145 0.160855 0.750000 Ge\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Hg",
"Ge"
],
"chemical_system": "Ge-Hg",
"density": 8.1349828662803,
"density_atomic": 0.046823265315388524,
"volume": 170.85523502289342,
"volume_molar": 12.861428436134325,
"formula_full": "Hg2 Ge6",
"formula_reduced": "HgGe3",
"formula_anonymous": "AB3",
"energy": -25.55409404,
"energy_per_atom": -3.194261755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.55409404,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.04e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.087000Z",
"spacegroup": 194
},
{
"id": "mp-1200836",
"created_at": "2022-09-04T14:47:38.357636Z",
"structure_string": "Zn18 S18\n1.0\n-1.937806 -3.356379 0.000000\n1.937806 -3.356379 0.000000\n0.000000 -2.237585 56.504775\nZn S\n18 18\ndirect\n0.999994 0.999994 0.000019 Zn\n0.944436 0.944436 0.166691 Zn\n0.888878 0.888878 0.333366 Zn\n0.814804 0.814804 0.555587 Zn\n0.740736 0.740736 0.777793 Zn\n0.685186 0.685186 0.944443 Zn\n0.629626 0.629626 0.111123 Zn\n0.574064 0.574064 0.277808 Zn\n0.518514 0.518514 0.444458 Zn\n0.462952 0.462952 0.611144 Zn\n0.425918 0.425918 0.722247 Zn\n0.388877 0.388877 0.833368 Zn\n0.314808 0.314808 0.055577 Zn\n0.259253 0.259253 0.222242 Zn\n0.203692 0.203692 0.388925 Zn\n0.166660 0.166660 0.500019 Zn\n0.111101 0.111101 0.666696 Zn\n0.037032 0.037032 0.888903 Zn\n0.986122 0.986122 0.041633 S\n0.930566 0.930566 0.208302 S\n0.875013 0.875013 0.374961 S\n0.800939 0.800939 0.597183 S\n0.726857 0.726857 0.819429 S\n0.671305 0.671305 0.986085 S\n0.615753 0.615753 0.152742 S\n0.560198 0.560198 0.319405 S\n0.504637 0.504637 0.486089 S\n0.449101 0.449101 0.652698 S\n0.412067 0.412067 0.763800 S\n0.375012 0.375012 0.874964 S\n0.300935 0.300935 0.097195 S\n0.245385 0.245385 0.263845 S\n0.189840 0.189840 0.430481 S\n0.152794 0.152794 0.541619 S\n0.097230 0.097230 0.708310 S\n0.023177 0.023177 0.930468 S\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9638202676199676,
"density_atomic": 0.048978565786153255,
"volume": 735.0153974940927,
"volume_molar": 12.295461623546604,
"formula_full": "Zn18 S18",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -134.96396825,
"energy_per_atom": -3.7489991180555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.90996825000002,
"band_gap": 1.9881,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.72e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.782000Z",
"spacegroup": 160
},
{
"id": "mp-1190534",
"created_at": "2022-09-04T14:47:38.579404Z",
"structure_string": "Nb3 Br12 N3 O3\n1.0\n6.968265 6.312499 0.000000\n-6.968265 6.312499 0.000000\n0.000000 3.513655 7.081736\nNb Br N O\n3 12 3 3\ndirect\n0.500000 0.500000 0.000000 Nb\n0.827847 0.827847 0.626041 Nb\n0.172153 0.172153 0.373959 Nb\n0.405365 0.405365 0.768954 Br\n0.594635 0.594635 0.231046 Br\n0.681914 0.318086 0.000000 Br\n0.318086 0.681914 0.000000 Br\n0.973252 0.704227 0.841797 Br\n0.704227 0.973252 0.841797 Br\n0.026748 0.295773 0.158203 Br\n0.295773 0.026748 0.158203 Br\n0.936605 0.686896 0.403431 Br\n0.686896 0.936605 0.403431 Br\n0.063395 0.313104 0.596569 Br\n0.313104 0.063395 0.596569 Br\n0.000000 0.000000 0.000000 N\n0.702492 0.297508 0.500000 N\n0.297508 0.702492 0.500000 N\n0.658234 0.658234 0.789331 O\n0.341766 0.341766 0.210669 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Nb",
"Br",
"N",
"O"
],
"chemical_system": "Br-N-Nb-O",
"density": 3.538472862285619,
"density_atomic": 0.03370727046006545,
"volume": 623.0109917941787,
"volume_molar": 17.865999464817854,
"formula_full": "Nb3 Br12 N3 O3",
"formula_reduced": "NbBr4NO",
"formula_anonymous": "ABCD4",
"energy": -100.52689587,
"energy_per_atom": -4.786995041428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.05789587,
"band_gap": 0.2171,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0007682,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.310000Z",
"spacegroup": 12
},
{
"id": "mp-1026465",
"created_at": "2022-09-04T14:47:38.589157Z",
"structure_string": "Mg14 Sb1 C1\n1.0\n3.609761 -5.350437 0.000000\n3.609761 5.350437 0.000000\n0.000000 0.000000 9.350452\nMg Sb C\n14 1 1\ndirect\n0.846343 0.153657 0.000000 Mg\n0.349000 0.651000 0.000000 Mg\n0.362407 0.103192 0.500000 Mg\n0.360190 0.180271 0.000000 Mg\n0.896808 0.637593 0.500000 Mg\n0.819729 0.639810 0.000000 Mg\n0.123617 0.311100 0.280500 Mg\n0.123617 0.311100 0.719500 Mg\n0.688900 0.876383 0.280500 Mg\n0.688900 0.876383 0.719500 Mg\n0.662770 0.337230 0.270299 Mg\n0.662770 0.337230 0.729701 Mg\n0.160356 0.839644 0.236050 Mg\n0.160356 0.839644 0.763950 Mg\n0.368479 0.631521 0.500000 Sb\n0.725757 0.274243 0.500000 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Sb",
"C"
],
"chemical_system": "C-Mg-Sb",
"density": 2.1793873422446235,
"density_atomic": 0.044298567106478386,
"volume": 361.18549752504526,
"volume_molar": 13.594436916040339,
"formula_full": "Mg14 Sb1 C1",
"formula_reduced": "Mg14SbC",
"formula_anonymous": "ABC14",
"energy": -32.82192259,
"energy_per_atom": -2.051370161875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.82192259,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.592000Z",
"spacegroup": 38
},
{
"id": "mp-4967",
"created_at": "2022-09-04T14:47:38.674678Z",
"structure_string": "Mg4 S4 O16\n1.0\n4.820211 0.000000 0.000000\n0.000000 6.792866 0.000000\n0.000000 0.000000 8.677774\nMg S O\n4 4 16\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.973625 0.750000 0.321880 S\n0.473625 0.250000 0.178120 S\n0.026375 0.250000 0.678120 S\n0.526375 0.750000 0.821880 S\n0.232326 0.750000 0.877319 O\n0.732326 0.250000 0.622681 O\n0.767674 0.250000 0.122681 O\n0.267674 0.750000 0.377319 O\n0.537201 0.750000 0.647665 O\n0.037201 0.250000 0.852335 O\n0.462799 0.250000 0.352335 O\n0.962799 0.750000 0.147665 O\n0.834288 0.930231 0.374902 O\n0.334288 0.069769 0.125098 O\n0.165712 0.430231 0.625098 O\n0.665712 0.569769 0.874902 O\n0.165712 0.069769 0.625098 O\n0.665712 0.930231 0.874902 O\n0.834288 0.569769 0.374902 O\n0.334288 0.430231 0.125098 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mg",
"S",
"O"
],
"chemical_system": "Mg-O-S",
"density": 2.8137872517221085,
"density_atomic": 0.08446636588792962,
"volume": 284.13676553627647,
"volume_molar": 7.129631654794058,
"formula_full": "Mg4 S4 O16",
"formula_reduced": "MgSO4",
"formula_anonymous": "ABC4",
"energy": -159.86522320999998,
"energy_per_atom": -6.661050967083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.87322321,
"band_gap": 5.5304,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012463,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.845000Z",
"spacegroup": 62
},
{
"id": "mp-3129",
"created_at": "2022-09-04T14:47:38.710423Z",
"structure_string": "Sc2 Si6 Ni2\n1.0\n1.931691 -10.376730 0.000000\n1.931691 10.376730 0.000000\n0.000000 0.000000 3.820006\nSc Si Ni\n2 6 2\ndirect\n0.169616 0.830384 0.000000 Sc\n0.830384 0.169616 0.000000 Sc\n0.718288 0.281712 0.500000 Si\n0.442922 0.557078 0.000000 Si\n0.281712 0.718288 0.500000 Si\n0.557078 0.442922 0.000000 Si\n0.942580 0.057420 0.500000 Si\n0.057420 0.942580 0.500000 Si\n0.612161 0.387839 0.500000 Ni\n0.387839 0.612161 0.500000 Ni\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sc",
"Si",
"Ni"
],
"chemical_system": "Ni-Sc-Si",
"density": 4.074995116319083,
"density_atomic": 0.06529918881717894,
"volume": 153.14125919691662,
"volume_molar": 9.222382190474766,
"formula_full": "Sc2 Si6 Ni2",
"formula_reduced": "ScSi3Ni",
"formula_anonymous": "ABC3",
"energy": -62.56147665,
"energy_per_atom": -6.256147665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.98747665,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.005534,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.702000Z",
"spacegroup": 65
},
{
"id": "mp-29783",
"created_at": "2022-09-04T14:47:38.784696Z",
"structure_string": "B40 H72\n1.0\n10.540694 0.000000 0.000000\n0.000000 10.540694 0.000000\n0.000000 0.000000 10.382752\nB H\n40 72\ndirect\n0.375164 0.821900 0.069997 B\n0.178100 0.375164 0.319997 B\n0.821900 0.624836 0.819997 B\n0.624836 0.178100 0.569997 B\n0.647421 0.336864 0.513911 B\n0.663136 0.647421 0.763911 B\n0.336864 0.352579 0.263911 B\n0.352579 0.663136 0.013911 B\n0.805613 0.298199 0.466165 B\n0.701801 0.805613 0.716165 B\n0.298199 0.194387 0.216165 B\n0.194387 0.701801 0.966165 B\n0.783416 0.139306 0.522044 B\n0.860694 0.783416 0.772044 B\n0.139306 0.216584 0.272044 B\n0.216584 0.860694 0.022044 B\n0.751104 0.266537 0.616283 B\n0.733463 0.751104 0.866283 B\n0.266537 0.248896 0.366283 B\n0.248896 0.733463 0.116283 B\n0.218622 0.723249 0.566927 B\n0.276751 0.218622 0.816927 B\n0.723249 0.781378 0.316927 B\n0.781378 0.276751 0.066927 B\n0.199351 0.885210 0.519609 B\n0.114790 0.199351 0.769609 B\n0.885210 0.800649 0.269609 B\n0.800649 0.114790 0.019609 B\n0.356936 0.885920 0.455995 B\n0.114080 0.356936 0.705995 B\n0.885920 0.643064 0.205995 B\n0.643064 0.114080 0.955995 B\n0.376223 0.724027 0.502798 B\n0.275973 0.376223 0.752798 B\n0.724027 0.623777 0.252798 B\n0.623777 0.275973 0.002798 B\n0.325641 0.836322 0.607944 B\n0.163678 0.325641 0.857944 B\n0.836322 0.674359 0.357944 B\n0.674359 0.163678 0.107944 B\n0.669731 0.094610 0.482226 H\n0.905390 0.669731 0.732226 H\n0.094610 0.330269 0.232226 H\n0.330269 0.905390 0.982226 H\n0.566591 0.244535 0.475751 H\n0.755465 0.566591 0.725751 H\n0.244535 0.433409 0.225751 H\n0.433409 0.755465 0.975751 H\n0.703746 0.335759 0.397064 H\n0.664241 0.703746 0.647064 H\n0.335759 0.296254 0.147064 H\n0.296254 0.664241 0.897064 H\n0.806282 0.185862 0.403136 H\n0.814138 0.806282 0.653136 H\n0.185862 0.193718 0.153136 H\n0.193718 0.814138 0.903136 H\n0.544488 0.125282 0.630215 H\n0.874718 0.544488 0.880215 H\n0.125282 0.455512 0.380215 H\n0.455512 0.874718 0.130215 H\n0.634167 0.129782 0.209479 H\n0.870218 0.634167 0.459479 H\n0.129782 0.365833 0.959479 H\n0.365833 0.870218 0.709479 H\n0.536888 0.348163 0.005942 H\n0.651837 0.536888 0.255942 H\n0.348163 0.463112 0.755942 H\n0.463112 0.651837 0.505942 H\n0.574158 0.034516 0.914709 H\n0.965484 0.574158 0.164709 H\n0.034516 0.425842 0.664709 H\n0.425842 0.965484 0.414709 H\n0.879238 0.035919 0.039076 H\n0.964081 0.879238 0.289076 H\n0.035919 0.120762 0.789076 H\n0.120762 0.964081 0.539076 H\n0.841241 0.348945 0.130856 H\n0.651055 0.841241 0.380856 H\n0.348945 0.158759 0.880856 H\n0.158759 0.651055 0.630856 H\n0.623748 0.220507 0.885794 H\n0.779493 0.623748 0.135794 H\n0.220507 0.376252 0.635794 H\n0.376252 0.779493 0.385794 H\n0.757257 0.098210 0.898530 H\n0.901790 0.757257 0.148530 H\n0.098210 0.242743 0.648530 H\n0.242743 0.901790 0.398530 H\n0.861973 0.221703 0.982736 H\n0.778297 0.861973 0.232736 H\n0.221703 0.138027 0.732736 H\n0.138027 0.778297 0.482736 H\n0.728032 0.343629 0.970139 H\n0.656371 0.728032 0.220139 H\n0.343629 0.271968 0.720139 H\n0.271968 0.656371 0.470139 H\n0.587895 0.432522 0.521956 H\n0.567478 0.587895 0.771956 H\n0.432522 0.412105 0.271956 H\n0.412105 0.567478 0.021956 H\n0.894388 0.357890 0.429781 H\n0.642110 0.894388 0.679781 H\n0.357890 0.105612 0.179781 H\n0.105612 0.642110 0.929781 H\n0.851756 0.050619 0.537723 H\n0.949381 0.851756 0.787723 H\n0.050619 0.148244 0.287723 H\n0.148244 0.949381 0.037723 H\n0.789824 0.297153 0.719413 H\n0.702847 0.789824 0.969413 H\n0.297153 0.210176 0.469413 H\n0.210176 0.702847 0.219413 H\n",
"nsites": 112,
"nelements": 2,
"elements": [
"B",
"H"
],
"chemical_system": "B-H",
"density": 0.7269417763217906,
"density_atomic": 0.09708835223749214,
"volume": 1153.5884317619461,
"volume_molar": 6.202742781409013,
"formula_full": "B40 H72",
"formula_reduced": "B5H9",
"formula_anonymous": "A5B9",
"energy": -529.8019496200001,
"energy_per_atom": -4.730374550178572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.91394962,
"band_gap": 5.9591,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.119000Z",
"spacegroup": 76
},
{
"id": "mp-1521067",
"created_at": "2022-09-04T14:47:38.824129Z",
"structure_string": "Ba1 Sr1 Zr1 Nb1 O6\n1.0\n-0.000000 -4.174103 -4.174103\n4.174103 -0.000000 -4.174103\n4.174103 -4.174103 -0.000000\nBa Sr Zr Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Nb\n0.754307 0.245693 0.245693 O\n0.245693 0.754307 0.754307 O\n0.754307 0.245693 0.754307 O\n0.245693 0.754307 0.245693 O\n0.754307 0.754307 0.245693 O\n0.245693 0.245693 0.754307 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Zr",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O-Sr-Zr",
"density": 5.766130149580671,
"density_atomic": 0.06875123751871397,
"volume": 145.45192728026194,
"volume_molar": 8.759319798950214,
"formula_full": "Ba1 Sr1 Zr1 Nb1 O6",
"formula_reduced": "BaSrZrNbO6",
"formula_anonymous": "ABCDE6",
"energy": -85.72397156,
"energy_per_atom": -8.572397156,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.60197155999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.272000Z",
"spacegroup": 216
},
{
"id": "mp-568666",
"created_at": "2022-09-04T14:47:38.832883Z",
"structure_string": "Rb2 Au2 I6\n1.0\n4.037178 6.904691 0.000000\n-4.037178 6.904691 0.000000\n0.000000 4.154898 7.848675\nRb Au I\n2 2 6\ndirect\n0.730946 0.730946 0.767491 Rb\n0.269054 0.269054 0.232509 Rb\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.500000 Au\n0.285425 0.285425 0.645870 I\n0.800056 0.272119 0.183570 I\n0.199944 0.727881 0.816430 I\n0.727881 0.199944 0.816430 I\n0.272119 0.800056 0.183570 I\n0.714575 0.714575 0.354130 I\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Au",
"I"
],
"chemical_system": "Au-I-Rb",
"density": 5.0331621863947325,
"density_atomic": 0.022853436386803507,
"volume": 437.5709556648733,
"volume_molar": 26.351138875015863,
"formula_full": "Rb2 Au2 I6",
"formula_reduced": "RbAuI3",
"formula_anonymous": "ABC3",
"energy": -26.75341346,
"energy_per_atom": -2.675341346,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.47941346,
"band_gap": 0.7061000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000589,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.119000Z",
"spacegroup": 12
},
{
"id": "mp-1306478",
"created_at": "2022-09-04T14:47:39.122035Z",
"structure_string": "Li8 Ti4 Fe4 O16\n1.0\n0.065017 -5.338543 -0.166485\n-5.757341 2.094730 4.839231\n-3.175150 -0.192141 -7.458250\nLi Ti Fe O\n8 4 4 16\ndirect\n0.311022 0.437200 0.621477 Li\n0.060285 0.686567 0.121501 Li\n0.810667 0.937400 0.621533 Li\n0.560603 0.186779 0.121673 Li\n0.789903 0.246831 0.525866 Li\n0.538403 0.494379 0.026175 Li\n0.290229 0.746746 0.526100 Li\n0.038730 0.994555 0.026409 Li\n0.342516 0.131050 0.768346 Ti\n0.109244 0.397376 0.267823 Ti\n0.842315 0.630985 0.768241 Ti\n0.609373 0.897334 0.267816 Ti\n0.693589 0.560235 0.372965 Fe\n0.442345 0.809840 0.873186 Fe\n0.942761 0.309874 0.872957 Fe\n0.193238 0.060002 0.372768 Fe\n0.139393 0.569969 0.846152 O\n0.887923 0.818197 0.346099 O\n0.639588 0.070010 0.845958 O\n0.388054 0.318258 0.346227 O\n0.097851 0.180126 0.631515 O\n0.843758 0.426618 0.131238 O\n0.597722 0.680324 0.631689 O\n0.343808 0.926739 0.131290 O\n0.622041 0.378331 0.747436 O\n0.367403 0.623314 0.246981 O\n0.122055 0.878221 0.747394 O\n0.867278 0.123347 0.247069 O\n0.503025 0.995600 0.486161 O\n0.250895 0.243915 0.986779 O\n0.003162 0.495700 0.486228 O\n0.750817 0.744178 0.986951 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.903217232484759,
"density_atomic": 0.10355423312093263,
"volume": 309.0168217713493,
"volume_molar": 5.8154462434840575,
"formula_full": "Li8 Ti4 Fe4 O16",
"formula_reduced": "Li2TiFeO4",
"formula_anonymous": "ABC2D4",
"energy": -242.14853868,
"energy_per_atom": -7.56714183375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.13253868,
"band_gap": 1.348,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.32e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.886000Z",
"spacegroup": 9
},
{
"id": "mp-699251",
"created_at": "2022-09-04T14:47:37.857966Z",
"structure_string": "V2 H20 S2 O20\n1.0\n6.264936 0.000000 0.000000\n0.000000 7.487300 0.000000\n0.000000 0.000000 9.241741\nV H S O\n2 20 2 20\ndirect\n0.505851 0.500000 0.716515 V\n0.005851 0.000000 0.283485 V\n0.097776 0.500000 0.886761 H\n0.597776 0.000000 0.113239 H\n0.046301 0.500000 0.722161 H\n0.546301 0.000000 0.277839 H\n0.511448 0.677965 0.971568 H\n0.511448 0.322035 0.971568 H\n0.011448 0.822035 0.028432 H\n0.011448 0.177965 0.028432 H\n0.694415 0.753726 0.860451 H\n0.694415 0.246274 0.860451 H\n0.194415 0.746274 0.139549 H\n0.194415 0.253726 0.139549 H\n0.302753 0.800014 0.629191 H\n0.302753 0.199986 0.629191 H\n0.802753 0.699986 0.370809 H\n0.802753 0.300014 0.370809 H\n0.320422 0.658253 0.491228 H\n0.320422 0.341747 0.491228 H\n0.820422 0.841747 0.508772 H\n0.820422 0.158253 0.508772 H\n0.462151 0.500000 0.231724 S\n0.962151 0.000000 0.768276 S\n0.751063 0.500000 0.656281 O\n0.251063 0.000000 0.343719 O\n0.165382 0.500000 0.792067 O\n0.665382 0.000000 0.207933 O\n0.548109 0.696642 0.866961 O\n0.548109 0.303358 0.866961 O\n0.048109 0.803358 0.133039 O\n0.048109 0.196642 0.133039 O\n0.378830 0.695977 0.586619 O\n0.378830 0.304023 0.586619 O\n0.878830 0.804023 0.413381 O\n0.878830 0.195977 0.413381 O\n0.425177 0.662831 0.138609 O\n0.425177 0.337169 0.138609 O\n0.925177 0.837169 0.861391 O\n0.925177 0.162831 0.861391 O\n0.303112 0.500000 0.350760 O\n0.803112 0.000000 0.649240 O\n0.684058 0.500000 0.286163 O\n0.184058 0.000000 0.713837 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"V",
"H",
"S",
"O"
],
"chemical_system": "H-O-S-V",
"density": 1.938836024701714,
"density_atomic": 0.1014978890135666,
"volume": 433.5065529699715,
"volume_molar": 5.933267005380828,
"formula_full": "V2 H20 S2 O20",
"formula_reduced": "VH10SO10",
"formula_anonymous": "ABC10D10",
"energy": -260.27476769,
"energy_per_atom": -5.915335629318181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.13476769,
"band_gap": 2.8309,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9949406,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.604000Z",
"spacegroup": 31
}
]
}