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=-volume_molar&page=11523",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume_molar&page=11521",
"results": [
{
"id": "mp-733457",
"created_at": "2022-09-04T14:42:09.736761Z",
"structure_string": "Cs4 Na8 H60 O36\n1.0\n6.088838 0.000000 0.000000\n0.000000 12.465083 0.000000\n0.000000 0.000000 13.914401\nCs Na H O\n4 8 60 36\ndirect\n0.580226 0.499960 0.099150 Cs\n0.419774 0.999960 0.900850 Cs\n0.580226 0.999960 0.400850 Cs\n0.419774 0.499960 0.599150 Cs\n0.738217 0.177609 0.160058 Na\n0.261783 0.677609 0.839942 Na\n0.738217 0.677609 0.339942 Na\n0.261783 0.177609 0.660058 Na\n0.242274 0.154847 0.141051 Na\n0.757726 0.654847 0.858949 Na\n0.242274 0.654847 0.358949 Na\n0.757726 0.154847 0.641051 Na\n0.121859 0.253237 0.429130 H\n0.878141 0.753237 0.570870 H\n0.121859 0.753237 0.070870 H\n0.878141 0.253237 0.929130 H\n0.122082 0.399563 0.311239 H\n0.877918 0.899563 0.688761 H\n0.122082 0.899563 0.188761 H\n0.877918 0.399563 0.811239 H\n0.179553 0.327221 0.885657 H\n0.820447 0.827221 0.114343 H\n0.179553 0.827221 0.614343 H\n0.820447 0.327221 0.385657 H\n0.921574 0.105461 0.991435 H\n0.078426 0.605461 0.008565 H\n0.921574 0.605461 0.508565 H\n0.078426 0.105461 0.491435 H\n0.941804 0.991775 0.048702 H\n0.058196 0.491775 0.951298 H\n0.941804 0.491775 0.451298 H\n0.058196 0.991775 0.548702 H\n0.060512 0.137843 0.329067 H\n0.939488 0.637843 0.670933 H\n0.060512 0.637843 0.170933 H\n0.939488 0.137843 0.829067 H\n0.055533 0.032980 0.264838 H\n0.944467 0.532980 0.735162 H\n0.055533 0.532980 0.235162 H\n0.944467 0.032980 0.764838 H\n0.072117 0.359754 0.167247 H\n0.927883 0.859754 0.832753 H\n0.072117 0.859754 0.332753 H\n0.927883 0.359754 0.667247 H\n0.047805 0.335928 0.054016 H\n0.952195 0.835928 0.945984 H\n0.047805 0.835928 0.445984 H\n0.952195 0.335928 0.554016 H\n0.589868 0.227830 0.989373 H\n0.410132 0.727830 0.010627 H\n0.589868 0.727830 0.510627 H\n0.410132 0.227830 0.489373 H\n0.366506 0.295181 0.000663 H\n0.633494 0.795181 0.999337 H\n0.366506 0.795181 0.499337 H\n0.633494 0.295181 0.500663 H\n0.416041 0.974473 0.179754 H\n0.583959 0.474473 0.820246 H\n0.416041 0.474473 0.320246 H\n0.583959 0.974473 0.679754 H\n0.631783 0.961574 0.113536 H\n0.368217 0.461574 0.886464 H\n0.631783 0.461574 0.386464 H\n0.368217 0.961574 0.613536 H\n0.382699 0.220222 0.325414 H\n0.617301 0.720222 0.674586 H\n0.382699 0.720222 0.174586 H\n0.617301 0.220222 0.825414 H\n0.387721 0.313648 0.254326 H\n0.612279 0.813648 0.745674 H\n0.387721 0.813648 0.245674 H\n0.612279 0.313648 0.754326 H\n0.212653 0.189666 0.417926 O\n0.787347 0.689666 0.582074 O\n0.212653 0.689666 0.082074 O\n0.787347 0.189666 0.917926 O\n0.209167 0.423213 0.256140 O\n0.790833 0.923213 0.743860 O\n0.209167 0.923213 0.243860 O\n0.790833 0.423213 0.756140 O\n0.181152 0.371647 0.943492 O\n0.818848 0.871647 0.056508 O\n0.181152 0.871647 0.556508 O\n0.818848 0.371647 0.443492 O\n0.007776 0.065064 0.041473 O\n0.992224 0.565064 0.958527 O\n0.007776 0.565064 0.458527 O\n0.992224 0.065064 0.541473 O\n0.979758 0.104265 0.273485 O\n0.020242 0.604265 0.726515 O\n0.979758 0.604265 0.226515 O\n0.020242 0.104265 0.773485 O\n0.990395 0.315138 0.118427 O\n0.009605 0.815138 0.881573 O\n0.990395 0.815138 0.381573 O\n0.009605 0.315138 0.618427 O\n0.473779 0.249377 0.037723 O\n0.526221 0.749377 0.962277 O\n0.473779 0.749377 0.462277 O\n0.526221 0.249377 0.537723 O\n0.530845 0.015836 0.142746 O\n0.469155 0.515836 0.857254 O\n0.530845 0.515836 0.357254 O\n0.469155 0.015836 0.642746 O\n0.462160 0.242986 0.265234 O\n0.537840 0.742986 0.734766 O\n0.462160 0.742986 0.234766 O\n0.537840 0.242986 0.765234 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Cs",
"Na",
"H",
"O"
],
"chemical_system": "Cs-H-Na-O",
"density": 2.1258371745537072,
"density_atomic": 0.10226561780316773,
"volume": 1056.0734127462988,
"volume_molar": 5.888724763381287,
"formula_full": "Cs4 Na8 H60 O36",
"formula_reduced": "CsNa2(H5O3)3",
"formula_anonymous": "AB2C9D15",
"energy": -546.55342861,
"energy_per_atom": -5.060679894537037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.82142861,
"band_gap": 4.43,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.683000Z",
"spacegroup": 29
},
{
"id": "mp-578723",
"created_at": "2022-09-04T14:47:32.581782Z",
"structure_string": "U2 Ni14 B8 O32\n1.0\n4.540525 0.000000 0.000000\n0.000000 5.903620 0.000000\n0.000000 0.000000 20.428371\nU Ni B O\n2 14 8 32\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 U\n0.997322 0.251602 0.370538 Ni\n0.502678 0.751602 0.870538 Ni\n0.497322 0.248398 0.129462 Ni\n0.500385 0.000000 0.736135 Ni\n0.499615 0.000000 0.263865 Ni\n0.999615 0.500000 0.236135 Ni\n0.002678 0.748398 0.629462 Ni\n0.500000 0.500000 0.000000 Ni\n0.000385 0.500000 0.763865 Ni\n0.497322 0.751602 0.129462 Ni\n0.502678 0.248398 0.870538 Ni\n0.997322 0.748398 0.370538 Ni\n0.002678 0.251602 0.629462 Ni\n0.000000 0.000000 0.500000 Ni\n0.932941 0.500000 0.087626 B\n0.432941 0.000000 0.412374 B\n0.541667 0.500000 0.306801 B\n0.041667 0.000000 0.193199 B\n0.067059 0.500000 0.912374 B\n0.958333 0.000000 0.806801 B\n0.458333 0.500000 0.693199 B\n0.567059 0.000000 0.587626 B\n0.281265 0.000000 0.348495 O\n0.251513 0.000000 0.824758 O\n0.797676 0.801193 0.795021 O\n0.252675 0.000000 0.585835 O\n0.748487 0.000000 0.175242 O\n0.297676 0.301193 0.704979 O\n0.709916 0.000000 0.930361 O\n0.202324 0.801193 0.204979 O\n0.751513 0.500000 0.675242 O\n0.704745 0.205630 0.550751 O\n0.747325 0.000000 0.414165 O\n0.790084 0.500000 0.430361 O\n0.295255 0.205630 0.449249 O\n0.704745 0.794370 0.550751 O\n0.209916 0.500000 0.569639 O\n0.290084 0.000000 0.069639 O\n0.702324 0.698807 0.295021 O\n0.204745 0.294370 0.949249 O\n0.248487 0.500000 0.324758 O\n0.718735 0.000000 0.651505 O\n0.781265 0.500000 0.151505 O\n0.702324 0.301193 0.295021 O\n0.297676 0.698807 0.704979 O\n0.797676 0.198807 0.795021 O\n0.218735 0.500000 0.848495 O\n0.795255 0.705630 0.050751 O\n0.204745 0.705630 0.949249 O\n0.752675 0.500000 0.914165 O\n0.202324 0.198807 0.204979 O\n0.795255 0.294370 0.050751 O\n0.295255 0.794370 0.449249 O\n0.247325 0.500000 0.085835 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"U",
"Ni",
"B",
"O"
],
"chemical_system": "B-Ni-O-U",
"density": 5.7501989909000235,
"density_atomic": 0.1022656596218319,
"volume": 547.5933975010023,
"volume_molar": 5.888722355352979,
"formula_full": "U2 Ni14 B8 O32",
"formula_reduced": "UNi7(BO4)4",
"formula_anonymous": "AB4C7D16",
"energy": -436.09869597,
"energy_per_atom": -7.78747671375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.54069597,
"band_gap": 0.7572000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0004468,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.252000Z",
"spacegroup": 58
},
{
"id": "mp-1224531",
"created_at": "2022-09-04T14:40:41.369594Z",
"structure_string": "Ho6 Al4 Ni12 H16\n1.0\n-4.559046 4.559046 4.469345\n4.559046 -4.559046 4.469345\n4.559046 4.559046 -4.469345\nHo Al Ni H\n6 4 12 16\ndirect\n0.707797 0.707797 0.000000 Ho\n0.000000 0.269805 0.269805 Ho\n0.269805 0.000000 0.269805 Ho\n0.292203 0.292203 0.000000 Ho\n0.000000 0.730195 0.730195 Ho\n0.730195 0.000000 0.730195 Ho\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.326425 0.326425 0.652849 Ni\n0.995899 0.656092 0.339807 Ni\n0.656092 0.995899 0.339807 Ni\n0.326425 0.673575 0.000000 Ni\n0.683715 0.343908 0.339807 Ni\n0.343908 0.004101 0.660193 Ni\n0.673575 0.326425 0.000000 Ni\n0.004101 0.343908 0.660193 Ni\n0.343908 0.683715 0.339807 Ni\n0.673575 0.673575 0.347151 Ni\n0.316285 0.656092 0.660193 Ni\n0.656092 0.316285 0.660193 Ni\n0.011239 0.011239 0.760429 H\n0.749189 0.988761 0.000000 H\n0.988761 0.749189 0.000000 H\n0.250811 0.250811 0.239571 H\n0.988761 0.988761 0.239571 H\n0.250811 0.011239 0.000000 H\n0.011239 0.250811 0.000000 H\n0.749189 0.749189 0.760429 H\n0.723794 0.500000 0.223794 H\n0.750000 0.250000 0.500000 H\n0.500000 0.276206 0.776206 H\n0.276206 0.500000 0.776206 H\n0.500000 0.723794 0.223794 H\n0.250000 0.750000 0.500000 H\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.500000 H\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ho",
"Al",
"Ni",
"H"
],
"chemical_system": "Al-H-Ho-Ni",
"density": 8.124200348380652,
"density_atomic": 0.10226611944827467,
"volume": 371.57956325134717,
"volume_molar": 5.888695877470885,
"formula_full": "Ho6 Al4 Ni12 H16",
"formula_reduced": "Ho3Al2(Ni3H4)2",
"formula_anonymous": "A2B3C6D8",
"energy": -185.42852834,
"energy_per_atom": -4.879698114210527,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.56452834,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0319918,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.364000Z",
"spacegroup": 139
},
{
"id": "mp-1183413",
"created_at": "2022-09-04T14:39:08.286567Z",
"structure_string": "Be1 Hg1 O3\n1.0\n3.656609 0.000000 0.000000\n0.000000 3.656609 0.000000\n0.000000 0.000000 3.656609\nBe Hg O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Be",
"Hg",
"O"
],
"chemical_system": "Be-Hg-O",
"density": 8.749032475961629,
"density_atomic": 0.10226674489609272,
"volume": 48.891748779920675,
"volume_molar": 5.888659863104811,
"formula_full": "Be1 Hg1 O3",
"formula_reduced": "BeHgO3",
"formula_anonymous": "ABC3",
"energy": -23.35330441,
"energy_per_atom": -4.670660882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.29230441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0005718,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.012000Z",
"spacegroup": 221
},
{
"id": "mp-1380716",
"created_at": "2022-09-04T14:42:08.175823Z",
"structure_string": "Al10 Ni6 O24\n1.0\n2.892269 4.878151 0.000000\n-2.892269 4.878151 0.000000\n0.000000 0.355937 13.861157\nAl Ni O\n10 6 24\ndirect\n0.325202 0.325202 0.708890 Al\n0.666266 0.666266 0.047233 Al\n0.993889 0.993889 0.375346 Al\n0.660714 0.660714 0.661068 Al\n0.339286 0.339286 0.338932 Al\n0.838222 0.838222 0.841169 Al\n0.161778 0.161778 0.158831 Al\n0.333734 0.333734 0.952767 Al\n0.674798 0.674798 0.291110 Al\n0.006111 0.006111 0.624654 Al\n0.331299 0.832960 0.836199 Ni\n0.668701 0.167040 0.163801 Ni\n0.000000 0.500000 0.500000 Ni\n0.832960 0.331299 0.836199 Ni\n0.167040 0.668701 0.163801 Ni\n0.500000 0.000000 0.500000 Ni\n0.504996 0.504996 0.748276 O\n0.836339 0.836339 0.092611 O\n0.170465 0.170465 0.411068 O\n0.972993 0.516935 0.753525 O\n0.331817 0.839873 0.093071 O\n0.649304 0.157153 0.410299 O\n0.674664 0.674664 0.916948 O\n0.008721 0.008721 0.245155 O\n0.321935 0.321935 0.579533 O\n0.516935 0.972993 0.753525 O\n0.839873 0.331817 0.093071 O\n0.157153 0.649304 0.410299 O\n0.160127 0.668183 0.906929 O\n0.483065 0.027007 0.246475 O\n0.842847 0.350696 0.589701 O\n0.668183 0.160127 0.906929 O\n0.027007 0.483065 0.246475 O\n0.350696 0.842847 0.589701 O\n0.991279 0.991279 0.754845 O\n0.325336 0.325336 0.083052 O\n0.678065 0.678065 0.420467 O\n0.163661 0.163661 0.907389 O\n0.495004 0.495004 0.251724 O\n0.829535 0.829535 0.588932 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Al",
"Ni",
"O"
],
"chemical_system": "Al-Ni-O",
"density": 4.270778104478049,
"density_atomic": 0.10226725306444642,
"volume": 391.13204668549116,
"volume_molar": 5.888630602217298,
"formula_full": "Al10 Ni6 O24",
"formula_reduced": "Al5(NiO4)3",
"formula_anonymous": "A3B5C12",
"energy": -287.62365371,
"energy_per_atom": -7.1905913427499994,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.88965371,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3909328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.312000Z",
"spacegroup": 12
},
{
"id": "mp-571491",
"created_at": "2022-09-04T14:48:26.294201Z",
"structure_string": "Ho1 B6\n1.0\n4.090593 0.000000 0.000000\n0.000000 4.090593 0.000000\n0.000000 0.000000 4.090593\nHo B\n1 6\ndirect\n0.000000 0.000000 0.000000 Ho\n0.198783 0.500000 0.500000 B\n0.500000 0.801217 0.500000 B\n0.500000 0.198783 0.500000 B\n0.801217 0.500000 0.500000 B\n0.500000 0.500000 0.198783 B\n0.500000 0.500000 0.801217 B\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Ho",
"B"
],
"chemical_system": "B-Ho",
"density": 5.574852156432263,
"density_atomic": 0.10226787395759257,
"volume": 68.44769260484178,
"volume_molar": 5.888594850908118,
"formula_full": "Ho1 B6",
"formula_reduced": "HoB6",
"formula_anonymous": "AB6",
"energy": -47.34271348,
"energy_per_atom": -6.763244782857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.34271348,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000581,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:15.735000Z",
"spacegroup": 221
},
{
"id": "mp-771197",
"created_at": "2022-09-04T14:44:20.703585Z",
"structure_string": "Li8 Co14 O32\n1.0\n8.105795 0.000000 0.000000\n0.000000 8.045087 0.000000\n0.000000 0.051169 8.097023\nLi Co O\n8 14 32\ndirect\n0.498121 0.254472 0.500878 Li\n0.251999 0.000476 0.250598 Li\n0.751999 0.999524 0.749402 Li\n0.998121 0.745528 0.499122 Li\n0.372630 0.620987 0.376213 Li\n0.748075 0.496668 0.255038 Li\n0.248075 0.503332 0.744962 Li\n0.872630 0.379013 0.623787 Li\n0.876734 0.123020 0.375009 Co\n0.126943 0.127393 0.619587 Co\n0.379048 0.129439 0.876358 Co\n0.879048 0.870561 0.123642 Co\n0.626943 0.872607 0.380413 Co\n0.376734 0.876980 0.624991 Co\n0.499353 0.754678 0.007324 Co\n0.118086 0.627445 0.120501 Co\n0.874656 0.627476 0.882665 Co\n0.630255 0.627692 0.631986 Co\n0.130255 0.372308 0.368014 Co\n0.374656 0.372524 0.117335 Co\n0.618086 0.372555 0.879499 Co\n0.999353 0.245322 0.992676 Co\n0.362465 0.149096 0.095583 O\n0.599584 0.151484 0.863583 O\n0.113086 0.136021 0.385834 O\n0.903820 0.112746 0.600882 O\n0.140680 0.137515 0.855011 O\n0.361231 0.111706 0.642378 O\n0.890600 0.105088 0.140743 O\n0.656552 0.100985 0.386314 O\n0.156552 0.899015 0.613686 O\n0.390600 0.894912 0.859257 O\n0.861231 0.888294 0.357622 O\n0.640680 0.862485 0.144989 O\n0.403820 0.887254 0.399118 O\n0.613086 0.863979 0.614166 O\n0.099584 0.848516 0.136417 O\n0.862465 0.850904 0.904417 O\n0.630615 0.648795 0.401014 O\n0.395748 0.654141 0.629727 O\n0.886846 0.635196 0.116172 O\n0.093928 0.615281 0.897497 O\n0.853638 0.632733 0.651904 O\n0.636030 0.612497 0.870455 O\n0.120028 0.595450 0.351438 O\n0.354090 0.613428 0.117312 O\n0.854090 0.386572 0.882688 O\n0.620028 0.404550 0.648562 O\n0.136030 0.387503 0.129545 O\n0.353638 0.367267 0.348096 O\n0.593928 0.384719 0.102503 O\n0.386846 0.364804 0.883828 O\n0.895748 0.345859 0.370273 O\n0.130615 0.351205 0.598986 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.379408928679571,
"density_atomic": 0.10226853294088224,
"volume": 528.0216548252967,
"volume_molar": 5.888556906826054,
"formula_full": "Li8 Co14 O32",
"formula_reduced": "Li4Co7O16",
"formula_anonymous": "A4B7C16",
"energy": -347.08015692,
"energy_per_atom": -6.427410313333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.16415692,
"band_gap": 0.0399,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 17.9998999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.915000Z",
"spacegroup": 4
},
{
"id": "mp-1213451",
"created_at": "2022-09-04T14:43:18.909316Z",
"structure_string": "Cu2 Si3 H24 C8 N20 F18\n1.0\n7.635287 0.000000 0.000000\n3.317233 7.862170 0.000000\n0.407404 0.489090 12.216513\nCu Si H C N F\n2 3 24 8 20 18\ndirect\n0.269759 0.334930 0.643040 Cu\n0.730241 0.665070 0.356960 Cu\n0.188779 0.050874 0.317299 Si\n0.811221 0.949126 0.682701 Si\n0.500000 0.500000 0.000000 Si\n0.033676 0.669508 0.518205 H\n0.966324 0.330492 0.481795 H\n0.590115 0.161353 0.490649 H\n0.409885 0.838647 0.509351 H\n0.059675 0.408112 0.229599 H\n0.940325 0.591888 0.770401 H\n0.433332 0.035662 0.801913 H\n0.566668 0.964338 0.198087 H\n0.037010 0.716819 0.998127 H\n0.962990 0.283181 0.001873 H\n0.073784 0.755566 0.395098 H\n0.926216 0.244434 0.604902 H\n0.204985 0.990267 0.077938 H\n0.795015 0.009733 0.922062 H\n0.614739 0.136987 0.013100 H\n0.385261 0.863013 0.986900 H\n0.183408 0.438561 0.112652 H\n0.816592 0.561439 0.887348 H\n0.672827 0.333249 0.206806 H\n0.327173 0.666751 0.793194 H\n0.359440 0.575426 0.272666 H\n0.640560 0.424574 0.727334 H\n0.788851 0.170422 0.305040 H\n0.211149 0.829578 0.694960 H\n0.220692 0.104326 0.930702 C\n0.779308 0.895674 0.069298 C\n0.530054 0.341654 0.353049 C\n0.469946 0.658346 0.646951 C\n0.262417 0.515660 0.430777 C\n0.737583 0.484340 0.569223 C\n0.062625 0.359222 0.851281 C\n0.937375 0.640778 0.148719 C\n0.270702 0.973602 0.002115 N\n0.729298 0.026398 0.997885 N\n0.064963 0.482496 0.162168 N\n0.935037 0.517504 0.837832 N\n0.093301 0.646412 0.441137 N\n0.906699 0.353588 0.558863 N\n0.305344 0.118977 0.835526 N\n0.694656 0.881023 0.164474 N\n0.376225 0.491085 0.338640 N\n0.623775 0.508915 0.661360 N\n0.066638 0.254360 0.941268 N\n0.933362 0.745640 0.058732 N\n0.341945 0.386451 0.503224 N\n0.658055 0.613549 0.496776 N\n0.207670 0.277590 0.783587 N\n0.792330 0.722410 0.216413 N\n0.509998 0.279414 0.453004 N\n0.490002 0.720586 0.546996 N\n0.671166 0.275328 0.281971 N\n0.328834 0.724672 0.718029 N\n0.077534 0.091022 0.192248 F\n0.922466 0.908978 0.807752 F\n0.718251 0.388441 0.060709 F\n0.281749 0.611559 0.939291 F\n0.303534 0.840782 0.292057 F\n0.696466 0.159218 0.707943 F\n0.425141 0.338154 0.040110 F\n0.574859 0.661846 0.959890 F\n0.074634 0.266255 0.344785 F\n0.925366 0.733745 0.655215 F\n0.373528 0.094707 0.257207 F\n0.626472 0.905293 0.742793 F\n0.998223 0.013516 0.372892 F\n0.001777 0.986484 0.627108 F\n0.413565 0.596628 0.119831 F\n0.586435 0.403372 0.880169 F\n0.294836 0.019367 0.443012 F\n0.705164 0.980633 0.556988 F\n",
"nsites": 75,
"nelements": 6,
"elements": [
"Cu",
"Si",
"H",
"C",
"N",
"F"
],
"chemical_system": "C-Cu-F-H-N-Si",
"density": 2.1595310157420378,
"density_atomic": 0.10226951716271644,
"volume": 733.3563517335363,
"volume_molar": 5.888500236505901,
"formula_full": "Cu2 Si3 H24 C8 N20 F18",
"formula_reduced": "Cu2Si3H24C8(N10F9)2",
"formula_anonymous": "A2B3C8D18E20F24",
"energy": -472.38219297,
"energy_per_atom": -6.2984292396,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -456.84619297,
"band_gap": 3.4927,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005471,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.083000Z",
"spacegroup": 2
},
{
"id": "mp-1014379",
"created_at": "2022-09-04T14:42:17.674298Z",
"structure_string": "Cr6 N8\n1.0\n0.000000 4.090570 4.090570\n4.090570 0.000000 4.090570\n4.090570 4.090570 0.000000\nCr N\n6 8\ndirect\n0.500000 0.500000 0.500000 Cr\n0.750000 0.750000 0.750000 Cr\n0.125000 0.625000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.125000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.371314 0.886058 0.371314 N\n0.886058 0.371314 0.371314 N\n0.371314 0.371314 0.371314 N\n0.371314 0.371314 0.886058 N\n0.878686 0.363942 0.878686 N\n0.363942 0.878686 0.878686 N\n0.878686 0.878686 0.878686 N\n0.878686 0.878686 0.363942 N\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 5.143567028403264,
"density_atomic": 0.10226959902842127,
"volume": 136.89307607541636,
"volume_molar": 5.888495522825326,
"formula_full": "Cr6 N8",
"formula_reduced": "Cr3N4",
"formula_anonymous": "A3B4",
"energy": -131.39833114,
"energy_per_atom": -9.385595081428573,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.51033114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.5385555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.286000Z",
"spacegroup": 227
},
{
"id": "mp-38468",
"created_at": "2022-09-04T14:43:08.609055Z",
"structure_string": "Li7 Ti12 O24\n1.0\n3.998507 0.000000 0.000000\n0.000000 4.019080 0.000000\n0.000000 0.021424 26.163260\nLi Ti O\n7 12 24\ndirect\n0.500000 0.749767 0.957064 Li\n0.000000 0.750605 0.872213 Li\n0.500000 0.249007 0.705106 Li\n0.000000 0.751030 0.540253 Li\n0.500000 0.749679 0.288433 Li\n0.500000 0.249496 0.377301 Li\n0.000000 0.249296 0.119976 Li\n0.500000 0.250623 0.869070 Ti\n0.000000 0.750847 0.712784 Ti\n0.000000 0.249776 0.963799 Ti\n0.500000 0.249138 0.538254 Ti\n0.500000 0.751147 0.791593 Ti\n0.000000 0.749434 0.380058 Ti\n0.000000 0.277316 0.624361 Ti\n0.500000 0.249451 0.207331 Ti\n0.500000 0.748878 0.458430 Ti\n0.000000 0.749432 0.039853 Ti\n0.000000 0.249743 0.286132 Ti\n0.500000 0.749458 0.128791 Ti\n0.500000 0.750443 0.871093 O\n0.500000 0.249848 0.950729 O\n0.000000 0.248578 0.700834 O\n0.000000 0.750368 0.789429 O\n0.000000 0.250421 0.881739 O\n0.000000 0.749777 0.962119 O\n0.500000 0.748505 0.536384 O\n0.500000 0.247548 0.617398 O\n0.500000 0.749597 0.713813 O\n0.500000 0.250676 0.793528 O\n0.000000 0.249545 0.367487 O\n0.000000 0.748984 0.456229 O\n0.000000 0.246694 0.547868 O\n0.000000 0.740238 0.633298 O\n0.500000 0.749453 0.205391 O\n0.500000 0.249630 0.287118 O\n0.500000 0.749618 0.378928 O\n0.500000 0.249194 0.460882 O\n0.000000 0.249405 0.038497 O\n0.000000 0.749325 0.117890 O\n0.000000 0.249493 0.210351 O\n0.000000 0.749707 0.298790 O\n0.500000 0.749437 0.047848 O\n0.500000 0.249394 0.129887 O\n",
"nsites": 43,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.9769680995273524,
"density_atomic": 0.10227090214125915,
"volume": 420.45194771634374,
"volume_molar": 5.8884204929394945,
"formula_full": "Li7 Ti12 O24",
"formula_reduced": "Li7Ti12O24",
"formula_anonymous": "A7B12C24",
"energy": -362.65226524,
"energy_per_atom": -8.433773610232558,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.16426524,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3673443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.674000Z",
"spacegroup": 6
},
{
"id": "mp-1312304",
"created_at": "2022-09-04T14:47:58.523697Z",
"structure_string": "Li10 Ni6 Sn4 O20\n1.0\n-1.049365 5.083314 -0.182140\n-6.965965 -2.989017 7.269269\n2.471364 2.516315 7.231485\nLi Ni Sn O\n10 6 4 20\ndirect\n0.995463 0.999731 0.499228 Li\n0.495370 0.499742 0.999278 Li\n0.588041 0.085574 0.321845 Li\n0.087860 0.585522 0.821923 Li\n0.396285 0.906543 0.683265 Li\n0.896083 0.406424 0.183275 Li\n0.697470 0.192976 0.609545 Li\n0.197614 0.692924 0.109428 Li\n0.319200 0.816258 0.385540 Li\n0.819042 0.316255 0.885465 Li\n0.996307 0.498416 0.500190 Ni\n0.599884 0.599587 0.299653 Ni\n0.401108 0.400100 0.701339 Ni\n0.495755 0.998344 0.000570 Ni\n0.099588 0.099507 0.799678 Ni\n0.900900 0.899981 0.201093 Ni\n0.306372 0.298415 0.404568 Sn\n0.806327 0.798441 0.904414 Sn\n0.694732 0.702703 0.598667 Sn\n0.194486 0.202602 0.098741 Sn\n0.646000 0.401794 0.452515 O\n0.145920 0.901806 0.952421 O\n0.370488 0.597466 0.529270 O\n0.870239 0.097424 0.029328 O\n0.059513 0.303100 0.642679 O\n0.559488 0.803058 0.142689 O\n0.920186 0.692959 0.351641 O\n0.419839 0.192893 0.851791 O\n0.964326 0.203847 0.343390 O\n0.464396 0.703823 0.843299 O\n0.035576 0.793910 0.659892 O\n0.535465 0.293842 0.159944 O\n0.251932 0.005995 0.233936 O\n0.752261 0.506037 0.733658 O\n0.770604 0.001960 0.766305 O\n0.271135 0.502016 0.266081 O\n0.330342 0.103585 0.570096 O\n0.830510 0.603651 0.070080 O\n0.657034 0.895387 0.446576 O\n0.156857 0.395403 0.946702 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Ni",
"Sn",
"O"
],
"chemical_system": "Li-Ni-O-Sn",
"density": 5.164419998946585,
"density_atomic": 0.10227196677721108,
"volume": 391.1140194178124,
"volume_molar": 5.888359195358598,
"formula_full": "Li10 Ni6 Sn4 O20",
"formula_reduced": "Li5Ni3(SnO5)2",
"formula_anonymous": "A2B3C5D10",
"energy": -243.46743719,
"energy_per_atom": -6.08668592975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.48143719,
"band_gap": 0.6194999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.343000Z",
"spacegroup": 1
},
{
"id": "mp-1195927",
"created_at": "2022-09-04T14:44:59.313825Z",
"structure_string": "Fe13 O19\n1.0\n1.455382 11.095866 0.000000\n-1.455382 11.095866 0.000000\n0.000000 5.253513 9.687767\nFe O\n13 19\ndirect\n0.926298 0.926298 0.547156 Fe\n0.073702 0.073702 0.452844 Fe\n0.263909 0.263909 0.624983 Fe\n0.736091 0.736091 0.375017 Fe\n0.466586 0.466586 0.780998 Fe\n0.533414 0.533414 0.219002 Fe\n0.618476 0.618476 0.668343 Fe\n0.381524 0.381524 0.331657 Fe\n0.343702 0.343702 0.080807 Fe\n0.656298 0.656298 0.919193 Fe\n0.000000 0.000000 0.000000 Fe\n0.302851 0.302851 0.851244 Fe\n0.697149 0.697149 0.148756 Fe\n0.500000 0.500000 0.500000 O\n0.910912 0.910912 0.741244 O\n0.089088 0.089088 0.258756 O\n0.804083 0.804083 0.463235 O\n0.195917 0.195917 0.536765 O\n0.160603 0.160603 0.778937 O\n0.839397 0.839397 0.221063 O\n0.948836 0.948836 0.342062 O\n0.051164 0.051164 0.657938 O\n0.362660 0.362660 0.578637 O\n0.637340 0.637340 0.421363 O\n0.800688 0.800688 0.998285 O\n0.199312 0.199312 0.001715 O\n0.238366 0.238366 0.230998 O\n0.761634 0.761634 0.769002 O\n0.076565 0.076565 0.047411 O\n0.923435 0.923435 0.952589 O\n0.461104 0.461104 0.140596 O\n0.538896 0.538896 0.859404 O\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 5.466172176809756,
"density_atomic": 0.10227231697129244,
"volume": 312.890144152912,
"volume_molar": 5.888339032829772,
"formula_full": "Fe13 O19",
"formula_reduced": "Fe13O19",
"formula_anonymous": "A13B19",
"energy": -248.63439313,
"energy_per_atom": -7.7698247853125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.25339313,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.9994706,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.022000Z",
"spacegroup": 12
}
]
}