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=10179",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=10177",
"results": [
{
"id": "mp-1340261",
"created_at": "2022-09-04T14:45:26.213355Z",
"structure_string": "Sr2 Zn2 Cr2 P4 O16\n1.0\n5.609950 0.000000 0.000000\n-1.064176 6.877376 0.000000\n-2.059408 -3.477352 8.486466\nSr Zn Cr P O\n2 2 2 4 16\ndirect\n0.199433 0.746781 0.053074 Sr\n0.800567 0.253219 0.946926 Sr\n0.354599 0.738527 0.641421 Zn\n0.645401 0.261473 0.358579 Zn\n0.089325 0.293620 0.546595 Cr\n0.910675 0.706380 0.453405 Cr\n0.158101 0.189143 0.232233 P\n0.841899 0.810857 0.767767 P\n0.538233 0.723493 0.296343 P\n0.461767 0.276507 0.703657 P\n0.906180 0.661382 0.902507 O\n0.444379 0.262837 0.216559 O\n0.901431 0.039938 0.757757 O\n0.259842 0.414946 0.688434 O\n0.555621 0.737163 0.783441 O\n0.449119 0.158156 0.589105 O\n0.550881 0.841844 0.410895 O\n0.392469 0.129804 0.873945 O\n0.098569 0.960062 0.242243 O\n0.607531 0.870196 0.126055 O\n0.093820 0.338618 0.097493 O\n0.968822 0.193146 0.389140 O\n0.031178 0.806854 0.610860 O\n0.267067 0.573621 0.351095 O\n0.740158 0.585054 0.311566 O\n0.732933 0.426379 0.648905 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Zn",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P-Sr-Zn",
"density": 4.00619583932076,
"density_atomic": 0.07940808323745721,
"volume": 327.4225864670621,
"volume_molar": 7.583788091184304,
"formula_full": "Sr2 Zn2 Cr2 P4 O16",
"formula_reduced": "SrZnCr(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -104.40832783999998,
"energy_per_atom": -4.0157049169230765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.41832784,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0598486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.975000Z",
"spacegroup": 2
},
{
"id": "mp-4160",
"created_at": "2022-09-04T14:45:26.222269Z",
"structure_string": "Tl12 P4 Se16\n1.0\n9.471315 0.000000 0.000000\n0.000000 9.586607 0.000000\n0.000000 0.000000 11.298898\nTl P Se\n12 4 16\ndirect\n0.932531 0.194423 0.446032 Tl\n0.432531 0.305577 0.053968 Tl\n0.567469 0.694423 0.553968 Tl\n0.067469 0.805577 0.946032 Tl\n0.067469 0.805577 0.553968 Tl\n0.567469 0.694423 0.946032 Tl\n0.432531 0.305577 0.446032 Tl\n0.932531 0.194423 0.053968 Tl\n0.402098 0.108439 0.750000 Tl\n0.902098 0.391561 0.750000 Tl\n0.097902 0.608439 0.250000 Tl\n0.597902 0.891561 0.250000 Tl\n0.279624 0.527786 0.750000 P\n0.779624 0.972214 0.750000 P\n0.220376 0.027786 0.250000 P\n0.720376 0.472214 0.250000 P\n0.840342 0.532626 0.412239 Se\n0.340342 0.967374 0.087761 Se\n0.659658 0.032626 0.587761 Se\n0.159658 0.467374 0.912239 Se\n0.159658 0.467374 0.587761 Se\n0.659658 0.032626 0.912239 Se\n0.340342 0.967374 0.412239 Se\n0.840342 0.532626 0.087761 Se\n0.691137 0.238702 0.250000 Se\n0.191137 0.261298 0.250000 Se\n0.808863 0.738702 0.750000 Se\n0.308863 0.761298 0.750000 Se\n0.005438 0.932885 0.250000 Se\n0.505438 0.567115 0.250000 Se\n0.494562 0.432885 0.750000 Se\n0.994562 0.067115 0.750000 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Tl",
"P",
"Se"
],
"chemical_system": "P-Se-Tl",
"density": 6.215163955048104,
"density_atomic": 0.03119167416711031,
"volume": 1025.9147947160213,
"volume_molar": 19.30688531733245,
"formula_full": "Tl12 P4 Se16",
"formula_reduced": "Tl3PSe4",
"formula_anonymous": "AB3C4",
"energy": -124.40469514,
"energy_per_atom": -3.887646723125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.85269514,
"band_gap": 1.5581,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007629,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.302000Z",
"spacegroup": 62
},
{
"id": "mp-22717",
"created_at": "2022-09-04T14:45:26.244581Z",
"structure_string": "Ca2 In4 Pd2\n1.0\n2.255609 -5.242142 0.000000\n2.255609 5.242142 0.000000\n0.000000 0.000000 7.924150\nCa In Pd\n2 4 2\ndirect\n0.934532 0.065468 0.750000 Ca\n0.065468 0.934532 0.250000 Ca\n0.644630 0.355370 0.946815 In\n0.355370 0.644630 0.053185 In\n0.355370 0.644630 0.446815 In\n0.644630 0.355370 0.553185 In\n0.217957 0.782043 0.750000 Pd\n0.782043 0.217957 0.250000 Pd\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ca",
"In",
"Pd"
],
"chemical_system": "Ca-In-Pd",
"density": 6.666016775858391,
"density_atomic": 0.04269084033521394,
"volume": 187.3938282119297,
"volume_molar": 14.106400138093749,
"formula_full": "Ca2 In4 Pd2",
"formula_reduced": "CaIn2Pd",
"formula_anonymous": "ABC2",
"energy": -30.28757015,
"energy_per_atom": -3.78594626875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.28757015,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005179,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.430000Z",
"spacegroup": 63
},
{
"id": "mp-1183078",
"created_at": "2022-09-04T14:45:26.256160Z",
"structure_string": "Ac2 Mg1 Pb1\n1.0\n0.000000 4.150328 4.150328\n4.150328 0.000000 4.150328\n4.150328 4.150328 0.000000\nAc Mg Pb\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ac",
"Mg",
"Pb"
],
"chemical_system": "Ac-Mg-Pb",
"density": 7.961272103918043,
"density_atomic": 0.0279758141837181,
"volume": 142.98064655891218,
"volume_molar": 21.52623948833947,
"formula_full": "Ac2 Mg1 Pb1",
"formula_reduced": "Ac2MgPb",
"formula_anonymous": "ABC2",
"energy": -14.65531246,
"energy_per_atom": -3.663828115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.65531246,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.78e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.195000Z",
"spacegroup": 225
},
{
"id": "mp-641651",
"created_at": "2022-09-04T14:45:26.303267Z",
"structure_string": "U4 Al18 Co6\n1.0\n3.761059 -6.416682 0.000000\n3.761059 6.416682 0.000000\n0.000000 0.000000 9.198919\nU Al Co\n4 18 6\ndirect\n0.674113 0.994869 0.250000 U\n0.325887 0.005131 0.750000 U\n0.994869 0.674113 0.250000 U\n0.005131 0.325887 0.750000 U\n0.333233 0.333233 0.952428 Al\n0.336355 0.999591 0.427199 Al\n0.000409 0.663645 0.927199 Al\n0.443242 0.659045 0.750000 Al\n0.663645 0.000409 0.572801 Al\n0.556758 0.340955 0.250000 Al\n0.666767 0.666767 0.047572 Al\n0.336355 0.999591 0.072801 Al\n0.999591 0.336355 0.427199 Al\n0.000409 0.663645 0.572801 Al\n0.663645 0.000409 0.927199 Al\n0.126301 0.126301 0.250000 Al\n0.340955 0.556758 0.250000 Al\n0.999591 0.336355 0.072801 Al\n0.333233 0.333233 0.547572 Al\n0.666767 0.666767 0.452428 Al\n0.659045 0.443242 0.750000 Al\n0.873699 0.873699 0.750000 Al\n0.326685 0.673315 0.500000 Co\n0.326685 0.673315 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.673315 0.326685 0.000000 Co\n0.673315 0.326685 0.500000 Co\n0.000000 0.000000 0.500000 Co\n",
"nsites": 28,
"nelements": 3,
"elements": [
"U",
"Al",
"Co"
],
"chemical_system": "Al-Co-U",
"density": 6.699616944353997,
"density_atomic": 0.06306241202640221,
"volume": 444.0045837174337,
"volume_molar": 9.549493218684251,
"formula_full": "U4 Al18 Co6",
"formula_reduced": "U2(Al3Co)3",
"formula_anonymous": "A2B3C9",
"energy": -164.60326489,
"energy_per_atom": -5.878688031785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.60326489,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.1515854,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.030000Z",
"spacegroup": 63
},
{
"id": "mp-555079",
"created_at": "2022-09-04T14:45:26.224146Z",
"structure_string": "Zn28 S28\n1.0\n1.926622 -3.337006 0.000000\n1.926622 3.337006 0.000000\n0.000000 0.000000 88.135585\nZn S\n28 28\ndirect\n0.000000 0.000000 0.071431 Zn\n0.333333 0.666667 0.928577 Zn\n0.333333 0.666667 0.321431 Zn\n0.333333 0.666667 0.214291 Zn\n0.666667 0.333333 0.142861 Zn\n0.666667 0.333333 0.357143 Zn\n0.000000 0.000000 0.392861 Zn\n0.666667 0.333333 0.464291 Zn\n0.333333 0.666667 0.642861 Zn\n0.666667 0.333333 0.571431 Zn\n0.666667 0.333333 0.785715 Zn\n0.333333 0.666667 0.535714 Zn\n0.000000 0.000000 0.964288 Zn\n0.666667 0.333333 0.892858 Zn\n0.000000 0.000000 0.285715 Zn\n0.000000 0.000000 0.607143 Zn\n0.666667 0.333333 0.678573 Zn\n0.000000 0.000000 0.714291 Zn\n0.000000 0.000000 0.821470 Zn\n0.333333 0.666667 0.107143 Zn\n0.666667 0.333333 0.035715 Zn\n0.000000 0.000000 0.178573 Zn\n0.333333 0.666667 0.000007 Zn\n0.000000 0.000000 0.500003 Zn\n0.333333 0.666667 0.857143 Zn\n0.333333 0.666667 0.428573 Zn\n0.666667 0.333333 0.250003 Zn\n0.333333 0.666667 0.750003 Zn\n0.000000 0.000000 0.205356 S\n0.333333 0.666667 0.348209 S\n0.666667 0.333333 0.812505 S\n0.666667 0.333333 0.705357 S\n0.333333 0.666667 0.455356 S\n0.000000 0.000000 0.633926 S\n0.333333 0.666667 0.026784 S\n0.000000 0.000000 0.848221 S\n0.000000 0.000000 0.419639 S\n0.000000 0.000000 0.526786 S\n0.000000 0.000000 0.098208 S\n0.333333 0.666667 0.133927 S\n0.000000 0.000000 0.312497 S\n0.666667 0.333333 0.169640 S\n0.333333 0.666667 0.669639 S\n0.333333 0.666667 0.776785 S\n0.666667 0.333333 0.598208 S\n0.333333 0.666667 0.883912 S\n0.333333 0.666667 0.241069 S\n0.333333 0.666667 0.955341 S\n0.000000 0.000000 0.991084 S\n0.666667 0.333333 0.919654 S\n0.000000 0.000000 0.741069 S\n0.666667 0.333333 0.383927 S\n0.666667 0.333333 0.276786 S\n0.666667 0.333333 0.062497 S\n0.666667 0.333333 0.491069 S\n0.333333 0.666667 0.562497 S\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9990895328252387,
"density_atomic": 0.04941436708627701,
"volume": 1133.273646958273,
"volume_molar": 12.187023967109402,
"formula_full": "Zn28 S28",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -210.5964521,
"energy_per_atom": -3.760650930357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.5124521,
"band_gap": 2.0188,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.85e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.350000Z",
"spacegroup": 156
},
{
"id": "mp-1096871",
"created_at": "2022-09-04T14:45:26.309638Z",
"structure_string": "Ba2 Nb8 Fe4 O28\n1.0\n5.727498 5.886750 0.000000\n-5.727498 5.886750 0.000000\n0.000000 1.892779 10.794103\nBa Nb Fe O\n2 8 4 28\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.127355 0.753231 0.555467 Nb\n0.246769 0.872645 0.944533 Nb\n0.872645 0.246769 0.444533 Nb\n0.753231 0.127355 0.055467 Nb\n0.755365 0.669172 0.710491 Nb\n0.330828 0.244635 0.789509 Nb\n0.244635 0.330828 0.289509 Nb\n0.669172 0.755365 0.210491 Nb\n0.950754 0.049246 0.750000 Fe\n0.049246 0.950754 0.250000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.143656 0.952802 0.618381 O\n0.047198 0.856344 0.881619 O\n0.856344 0.047198 0.381619 O\n0.952802 0.143656 0.118381 O\n0.325838 0.650488 0.568383 O\n0.349512 0.674162 0.931617 O\n0.674162 0.349512 0.431617 O\n0.650488 0.325838 0.068383 O\n0.103726 0.790871 0.388795 O\n0.209129 0.896274 0.111205 O\n0.896274 0.209129 0.611205 O\n0.790871 0.103726 0.888795 O\n0.976961 0.600427 0.662373 O\n0.399573 0.023039 0.837627 O\n0.023039 0.399573 0.337627 O\n0.600427 0.976961 0.162373 O\n0.777218 0.894978 0.709084 O\n0.105022 0.222782 0.790916 O\n0.222782 0.105022 0.290916 O\n0.894978 0.777218 0.209084 O\n0.637345 0.642590 0.583296 O\n0.357410 0.362655 0.916704 O\n0.362655 0.357410 0.416704 O\n0.642590 0.637345 0.083296 O\n0.684219 0.544423 0.859841 O\n0.455577 0.315781 0.640159 O\n0.315781 0.455577 0.140159 O\n0.544423 0.684219 0.359841 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ba",
"Nb",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Nb-O",
"density": 3.8538128648860503,
"density_atomic": 0.057702176938379104,
"volume": 727.8754845740455,
"volume_molar": 10.436591961566931,
"formula_full": "Ba2 Nb8 Fe4 O28",
"formula_reduced": "BaNb4(FeO7)2",
"formula_anonymous": "AB2C4D14",
"energy": -368.06677617,
"energy_per_atom": -8.763494670714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.80677617,
"band_gap": 0.4942,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9999693,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.132000Z",
"spacegroup": 15
},
{
"id": "mp-565843",
"created_at": "2022-09-04T14:45:26.422965Z",
"structure_string": "Ba8 Cu8 Si16 O48\n1.0\n-5.030656 5.030656 11.457504\n5.030656 -5.030656 11.457504\n5.030656 5.030656 -11.457504\nBa Cu Si O\n8 8 16 48\ndirect\n0.125000 0.138080 0.513080 Ba\n0.625000 0.611920 0.486920 Ba\n0.125000 0.638080 0.013080 Ba\n0.625000 0.111920 0.986920 Ba\n0.388080 0.875000 0.013080 Ba\n0.888080 0.875000 0.513080 Ba\n0.861920 0.375000 0.986920 Ba\n0.361920 0.375000 0.486920 Ba\n0.691554 0.691554 0.000000 Cu\n0.308446 0.308446 0.000000 Cu\n0.191554 0.191554 0.000000 Cu\n0.808446 0.808446 0.000000 Cu\n0.058446 0.558446 0.500000 Cu\n0.941554 0.441554 0.500000 Cu\n0.441554 0.941554 0.500000 Cu\n0.558446 0.058446 0.500000 Cu\n0.501730 0.724474 0.225399 Si\n0.026331 0.751730 0.277256 Si\n0.775526 0.998270 0.774601 Si\n0.999075 0.224474 0.222744 Si\n0.526331 0.249075 0.274601 Si\n0.474474 0.749075 0.722744 Si\n0.248270 0.525526 0.274601 Si\n0.275526 0.500925 0.777256 Si\n0.723669 0.498270 0.222744 Si\n0.748270 0.473669 0.722744 Si\n0.001730 0.776331 0.777256 Si\n0.499075 0.276331 0.774601 Si\n0.750925 0.025526 0.277256 Si\n0.223669 0.000925 0.225399 Si\n0.974474 0.251730 0.725399 Si\n0.250925 0.973669 0.725399 Si\n0.116708 0.344323 0.841735 O\n0.340830 0.499927 0.223994 O\n0.000073 0.159170 0.776006 O\n0.909170 0.633164 0.659097 O\n0.859644 0.360699 0.754840 O\n0.247412 0.975026 0.341735 O\n0.105859 0.860699 0.501055 O\n0.747412 0.405677 0.272386 O\n0.249927 0.525933 0.659097 O\n0.633292 0.905677 0.658265 O\n0.605859 0.104804 0.245160 O\n0.275933 0.116836 0.776006 O\n0.866836 0.590830 0.340903 O\n0.895196 0.140356 0.501055 O\n0.524974 0.252588 0.658265 O\n0.024974 0.366708 0.272386 O\n0.395196 0.894141 0.754840 O\n0.002588 0.844323 0.227614 O\n0.474067 0.133164 0.723994 O\n0.610699 0.609644 0.254840 O\n0.639301 0.394141 0.498945 O\n0.616708 0.774974 0.772386 O\n0.133292 0.475026 0.727614 O\n0.594323 0.866708 0.341735 O\n0.890356 0.889301 0.745160 O\n0.390356 0.645196 0.001055 O\n0.840830 0.616836 0.840903 O\n0.725026 0.883292 0.227614 O\n0.094323 0.752588 0.727614 O\n0.225026 0.997412 0.841735 O\n0.409170 0.750073 0.276006 O\n0.155677 0.383292 0.158265 O\n0.655677 0.497412 0.772386 O\n0.974067 0.250073 0.340903 O\n0.359644 0.604804 0.498945 O\n0.144141 0.145196 0.254840 O\n0.383164 0.224067 0.223994 O\n0.775933 0.999927 0.159097 O\n0.139301 0.640356 0.245160 O\n0.883164 0.659170 0.159097 O\n0.110699 0.855859 0.001055 O\n0.502588 0.274974 0.158265 O\n0.354804 0.355859 0.745160 O\n0.749927 0.090830 0.723994 O\n0.854804 0.109644 0.998945 O\n0.366836 0.025933 0.276006 O\n0.500073 0.724067 0.840903 O\n0.644141 0.389301 0.998945 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ba",
"Cu",
"Si",
"O"
],
"chemical_system": "Ba-Cu-O-Si",
"density": 4.043563244179774,
"density_atomic": 0.06897484547612115,
"volume": 1159.8431203110954,
"volume_molar": 8.73092316253879,
"formula_full": "Ba8 Cu8 Si16 O48",
"formula_reduced": "BaCu(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -601.6484798,
"energy_per_atom": -7.520605997500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -568.6724798,
"band_gap": 3.0529,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9955338,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.576000Z",
"spacegroup": 142
},
{
"id": "mp-1025263",
"created_at": "2022-09-04T14:45:26.446303Z",
"structure_string": "Ti2 Ni1 S4\n1.0\n1.703762 6.365783 0.000000\n-1.703762 6.365783 0.000000\n0.000000 2.698031 5.211532\nTi Ni S\n2 1 4\ndirect\n0.256017 0.256017 0.737831 Ti\n0.743983 0.743983 0.262169 Ti\n0.000000 0.000000 0.000000 Ni\n0.376872 0.376872 0.960399 S\n0.623128 0.623128 0.039601 S\n0.118508 0.118508 0.552827 S\n0.881492 0.881492 0.447173 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ti",
"Ni",
"S"
],
"chemical_system": "Ni-S-Ti",
"density": 4.152401953645413,
"density_atomic": 0.061921558392469316,
"volume": 113.0462504776255,
"volume_molar": 9.72543475380683,
"formula_full": "Ti2 Ni1 S4",
"formula_reduced": "Ti2NiS4",
"formula_anonymous": "AB2C4",
"energy": -48.12571214,
"energy_per_atom": -6.875101734285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.11371214,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001542,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.958000Z",
"spacegroup": 12
},
{
"id": "mp-776991",
"created_at": "2022-09-04T14:45:26.517535Z",
"structure_string": "Li2 Fe8 O2 F14\n1.0\n5.083528 0.000000 0.000000\n0.000000 8.090789 0.000000\n0.000000 2.108942 7.811766\nLi Fe O F\n2 8 2 14\ndirect\n0.001685 0.869817 0.104909 Li\n0.501685 0.130183 0.895091 Li\n0.962927 0.548195 0.314623 Fe\n0.514069 0.898963 0.227019 Fe\n0.496064 0.193808 0.421019 Fe\n0.462927 0.451805 0.685377 Fe\n0.014069 0.101037 0.772981 Fe\n0.996064 0.806192 0.578981 Fe\n0.523304 0.682016 0.961242 Fe\n0.023304 0.317984 0.038758 Fe\n0.713860 0.716166 0.166630 O\n0.213860 0.283834 0.833370 O\n0.804828 0.316052 0.273105 F\n0.806188 0.081521 0.031093 F\n0.780051 0.584817 0.549961 F\n0.824537 0.866262 0.796687 F\n0.696303 0.464249 0.909549 F\n0.704322 0.956336 0.433953 F\n0.664017 0.215786 0.658195 F\n0.304828 0.683948 0.726895 F\n0.306188 0.918479 0.968907 F\n0.280051 0.415183 0.450039 F\n0.324537 0.133738 0.203313 F\n0.196303 0.535751 0.090451 F\n0.204322 0.043664 0.566047 F\n0.164017 0.784214 0.341805 F\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.9207321537589443,
"density_atomic": 0.08092226443176512,
"volume": 321.29600157103357,
"volume_molar": 7.441883642638252,
"formula_full": "Li2 Fe8 O2 F14",
"formula_reduced": "LiFe4OF7",
"formula_anonymous": "ABC4D7",
"energy": -171.77753635,
"energy_per_atom": -6.606828321153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.88753635,
"band_gap": 2.2788,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0001037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.015000Z",
"spacegroup": 4
},
{
"id": "mp-1016632",
"created_at": "2022-09-04T14:45:26.598441Z",
"structure_string": "Mg12 Nb2 Cr2\n1.0\n4.829682 0.000000 0.000000\n0.000000 6.066165 0.000000\n0.000000 0.000000 11.085390\nMg Nb Cr\n12 2 2\ndirect\n0.000000 0.256948 0.076722 Mg\n0.000000 0.743052 0.076722 Mg\n0.000000 0.000000 0.331896 Mg\n0.500000 0.739898 0.420252 Mg\n0.500000 0.260102 0.420252 Mg\n0.500000 0.000000 0.172029 Mg\n0.000000 0.756948 0.576722 Mg\n0.000000 0.243052 0.576722 Mg\n0.000000 0.500000 0.831896 Mg\n0.500000 0.239898 0.920252 Mg\n0.500000 0.760102 0.920252 Mg\n0.500000 0.500000 0.672029 Mg\n0.000000 0.500000 0.309216 Nb\n0.000000 0.000000 0.809216 Nb\n0.500000 0.500000 0.192911 Cr\n0.500000 0.000000 0.692911 Cr\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Nb",
"Cr"
],
"chemical_system": "Cr-Mg-Nb",
"density": 2.972958957831923,
"density_atomic": 0.04926474626833256,
"volume": 324.77585315982475,
"volume_molar": 12.22403689485972,
"formula_full": "Mg12 Nb2 Cr2",
"formula_reduced": "Mg6NbCr",
"formula_anonymous": "ABC6",
"energy": -54.92517219,
"energy_per_atom": -3.432823261875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.92517219,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0030926,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.604000Z",
"spacegroup": 38
},
{
"id": "mp-631575",
"created_at": "2022-09-04T14:46:26.201827Z",
"structure_string": "Ti1 Cr1 Ag1\n1.0\n0.000000 3.053591 3.053591\n3.053591 0.000000 3.053591\n3.053591 3.053591 0.000000\nTi Cr Ag\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.750000 0.750000 0.750000 Cr\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ti",
"Cr",
"Ag"
],
"chemical_system": "Ag-Cr-Ti",
"density": 6.057430500513261,
"density_atomic": 0.05268156382396062,
"volume": 56.9459177412562,
"volume_molar": 11.431211078174204,
"formula_full": "Ti1 Cr1 Ag1",
"formula_reduced": "TiCrAg",
"formula_anonymous": "ABC",
"energy": -17.8596546,
"energy_per_atom": -5.953218199999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.8596546,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1520667,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.390000Z",
"spacegroup": 216
}
]
}