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=decomposes_to&page=12132",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=12130",
"results": [
{
"id": "mp-768633",
"created_at": "2022-09-04T14:39:10.252337Z",
"structure_string": "Sr4 La2 Cl14\n1.0\n10.600514 0.000000 0.000000\n0.000000 7.965855 0.000000\n0.000000 2.983163 7.907821\nSr La Cl\n4 2 14\ndirect\n0.028824 0.232384 0.237718 Sr\n0.471176 0.232384 0.237718 Sr\n0.528824 0.767616 0.762282 Sr\n0.971176 0.767616 0.762282 Sr\n0.250000 0.742025 0.204991 La\n0.750000 0.257975 0.795009 La\n0.250000 0.124049 0.070323 Cl\n0.991237 0.374913 0.861737 Cl\n0.508763 0.374913 0.861737 Cl\n0.076929 0.844774 0.420271 Cl\n0.423071 0.844774 0.420271 Cl\n0.750000 0.193973 0.152039 Cl\n0.750000 0.639509 0.614732 Cl\n0.250000 0.360491 0.385268 Cl\n0.250000 0.806027 0.847961 Cl\n0.576929 0.155226 0.579729 Cl\n0.923071 0.155226 0.579729 Cl\n0.491237 0.625087 0.138263 Cl\n0.008763 0.625087 0.138263 Cl\n0.750000 0.875951 0.929677 Cl\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sr",
"La",
"Cl"
],
"chemical_system": "Cl-La-Sr",
"density": 2.7966862437150786,
"density_atomic": 0.02995117362830954,
"volume": 667.7534659642254,
"volume_molar": 20.10652682507217,
"formula_full": "Sr4 La2 Cl14",
"formula_reduced": "Sr2LaCl7",
"formula_anonymous": "AB2C7",
"energy": -99.58416783,
"energy_per_atom": -4.9792083915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.98816783,
"band_gap": 3.9812,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.716000Z",
"spacegroup": 11
},
{
"id": "mp-1201008",
"created_at": "2022-09-04T14:39:10.254115Z",
"structure_string": "Cs4 K2 Cr2 C12 N12\n1.0\n8.428039 0.000000 0.000000\n0.000000 7.836629 0.000000\n0.000000 7.703088 11.421672\nCs K Cr C N\n4 2 2 12 12\ndirect\n0.077105 0.278387 0.247468 Cs\n0.422895 0.278387 0.747468 Cs\n0.922895 0.721613 0.752532 Cs\n0.577105 0.721613 0.252532 Cs\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.371791 0.250160 0.463918 C\n0.128209 0.250160 0.963918 C\n0.628209 0.749840 0.536082 C\n0.871791 0.749840 0.036082 C\n0.703797 0.171514 0.453849 C\n0.796203 0.171514 0.953849 C\n0.296203 0.828486 0.546151 C\n0.203797 0.828486 0.046151 C\n0.472095 0.087534 0.330717 C\n0.027905 0.087534 0.830717 C\n0.527905 0.912466 0.669283 C\n0.972095 0.912466 0.169283 C\n0.298297 0.395259 0.442136 N\n0.201703 0.395259 0.942136 N\n0.701703 0.604741 0.557864 N\n0.798297 0.604741 0.057864 N\n0.819273 0.272995 0.425608 N\n0.680727 0.272995 0.925608 N\n0.180727 0.727005 0.574392 N\n0.319273 0.727005 0.074392 N\n0.453189 0.138343 0.233386 N\n0.046811 0.138343 0.733386 N\n0.546811 0.861657 0.766614 N\n0.953189 0.861657 0.266614 N\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Cs",
"K",
"Cr",
"C",
"N"
],
"chemical_system": "C-Cr-Cs-K-N",
"density": 2.2584951661549524,
"density_atomic": 0.0424193950338759,
"volume": 754.3719087564774,
"volume_molar": 14.196668187254325,
"formula_full": "Cs4 K2 Cr2 C12 N12",
"formula_reduced": "Cs2KCr(CN)6",
"formula_anonymous": "ABC2D6E6",
"energy": -244.99614567,
"energy_per_atom": -7.6561295521875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.66414567,
"band_gap": 0.3226,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9942539,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.279000Z",
"spacegroup": 14
},
{
"id": "mp-621960",
"created_at": "2022-09-04T14:39:10.235629Z",
"structure_string": "Sb8 Pb8 S22\n1.0\n3.950297 0.000000 0.000000\n0.000000 15.658564 0.000000\n0.000000 0.000000 15.869922\nSb Pb S\n8 8 22\ndirect\n0.500000 0.867328 0.486491 Sb\n0.500000 0.003805 0.273038 Sb\n0.500000 0.996195 0.726962 Sb\n0.500000 0.632672 0.986491 Sb\n0.500000 0.496195 0.773038 Sb\n0.500000 0.503805 0.226962 Sb\n0.500000 0.132672 0.513509 Sb\n0.500000 0.367328 0.013509 Sb\n0.000000 0.262186 0.816480 Pb\n0.000000 0.737814 0.183520 Pb\n0.000000 0.237814 0.316480 Pb\n0.000000 0.885242 0.935240 Pb\n0.000000 0.614758 0.435240 Pb\n0.000000 0.385242 0.564760 Pb\n0.000000 0.114758 0.064760 Pb\n0.000000 0.762186 0.683520 Pb\n0.000000 0.454608 0.323769 S\n0.000000 0.425906 0.895605 S\n0.000000 0.074094 0.395605 S\n0.500000 0.353224 0.707526 S\n0.500000 0.146776 0.207526 S\n0.000000 0.574094 0.104395 S\n0.500000 0.853224 0.792474 S\n0.500000 0.274661 0.448137 S\n0.000000 0.330374 0.114992 S\n0.000000 0.669626 0.885008 S\n0.500000 0.774661 0.051863 S\n0.000000 0.545392 0.676231 S\n0.500000 0.500000 0.500000 S\n0.500000 0.725339 0.551863 S\n0.500000 0.225339 0.948137 S\n0.500000 0.646776 0.292474 S\n0.000000 0.830374 0.385008 S\n0.000000 0.045392 0.823769 S\n0.000000 0.169626 0.614992 S\n0.500000 0.000000 0.000000 S\n0.000000 0.954608 0.176231 S\n0.000000 0.925906 0.604395 S\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Sb",
"Pb",
"S"
],
"chemical_system": "Pb-S-Sb",
"density": 5.644989610946013,
"density_atomic": 0.03871035229371801,
"volume": 981.6495523386573,
"volume_molar": 15.55692573993258,
"formula_full": "Sb8 Pb8 S22",
"formula_reduced": "Sb4Pb4S11",
"formula_anonymous": "A4B4C11",
"energy": -175.20068469,
"energy_per_atom": -4.610544333947368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.13468469,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.2354835,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.574000Z",
"spacegroup": 55
},
{
"id": "mp-1196601",
"created_at": "2022-09-04T14:39:10.238773Z",
"structure_string": "K4 Co2 C8 S8 N8 O6\n1.0\n0.000000 0.000000 4.534668\n11.323922 0.000000 0.000000\n0.000000 15.537444 0.000000\nK Co C S N O\n4 2 8 8 8 6\ndirect\n0.737866 0.129619 0.619397 K\n0.737866 0.870381 0.380603 K\n0.262134 0.629619 0.880603 K\n0.262134 0.370381 0.119397 K\n0.227153 0.000000 0.000000 Co\n0.772847 0.500000 0.500000 Co\n0.596207 0.914664 0.842571 C\n0.596207 0.085336 0.157429 C\n0.403793 0.414664 0.657429 C\n0.403793 0.585336 0.342571 C\n0.898738 0.765565 0.046355 C\n0.898738 0.234435 0.953645 C\n0.101262 0.265565 0.453645 C\n0.101262 0.734435 0.546355 C\n0.796547 0.842253 0.769017 S\n0.796547 0.157747 0.230983 S\n0.203453 0.342253 0.730983 S\n0.203453 0.657747 0.269017 S\n0.754026 0.637939 0.069835 S\n0.754026 0.362061 0.930165 S\n0.245974 0.137939 0.430165 S\n0.245974 0.862061 0.569835 S\n0.444520 0.955572 0.896788 N\n0.444520 0.044428 0.103212 N\n0.555480 0.455572 0.603212 N\n0.555480 0.544428 0.396788 N\n0.007732 0.856573 0.025425 N\n0.007732 0.143427 0.974575 N\n0.992267 0.356573 0.474575 N\n0.992267 0.643427 0.525425 N\n0.873188 0.500000 0.000000 O\n0.126812 0.000000 0.500000 O\n0.224177 0.208854 0.704983 O\n0.224177 0.791146 0.295017 O\n0.775823 0.708854 0.795017 O\n0.775823 0.291146 0.204983 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"K",
"Co",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Co-K-N-O-S",
"density": 1.7376788615233323,
"density_atomic": 0.04512119144962612,
"volume": 797.8512721719874,
"volume_molar": 13.346590740457719,
"formula_full": "K4 Co2 C8 S8 N8 O6",
"formula_reduced": "K2CoC4S4N4O3",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -233.36181975,
"energy_per_atom": -6.482272770833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.07581975,
"band_gap": 0.8958999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.999981,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.880000Z",
"spacegroup": 18
},
{
"id": "mp-18611",
"created_at": "2022-09-04T14:39:10.242643Z",
"structure_string": "Ba12 Ni4 Sb8 O36\n1.0\n5.878517 0.000000 0.000000\n0.000000 10.181890 0.000000\n0.000000 0.000000 14.522093\nBa Ni Sb O\n12 4 8 36\ndirect\n0.500000 0.166667 0.909523 Ba\n0.000000 0.666667 0.909523 Ba\n0.000000 0.333333 0.409522 Ba\n0.500000 0.833333 0.409522 Ba\n0.500000 0.166667 0.606291 Ba\n0.000000 0.666667 0.606291 Ba\n0.000000 0.333333 0.106291 Ba\n0.500000 0.833333 0.106291 Ba\n0.000000 0.000000 0.743892 Ba\n0.500000 0.500000 0.743892 Ba\n0.000000 0.000000 0.243892 Ba\n0.500000 0.500000 0.243892 Ba\n0.500000 0.833333 0.650085 Ni\n0.000000 0.666667 0.150085 Ni\n0.000000 0.333333 0.650085 Ni\n0.500000 0.166667 0.150085 Ni\n0.000000 0.000000 0.001513 Sb\n0.500000 0.500000 0.001513 Sb\n0.000000 0.000000 0.501513 Sb\n0.500000 0.500000 0.501513 Sb\n0.000000 0.333333 0.836368 Sb\n0.500000 0.833333 0.836368 Sb\n0.500000 0.166667 0.336368 Sb\n0.000000 0.666667 0.336368 Sb\n0.752836 0.082388 0.415459 O\n0.252836 0.582388 0.415459 O\n0.252836 0.417612 0.915459 O\n0.752836 0.917612 0.915459 O\n0.000000 0.164776 0.915459 O\n0.500000 0.664776 0.915459 O\n0.500000 0.335224 0.415459 O\n0.000000 0.835224 0.415459 O\n0.247164 0.082388 0.415459 O\n0.747164 0.582388 0.415459 O\n0.747164 0.417612 0.915459 O\n0.247164 0.917612 0.915459 O\n0.267118 0.244294 0.253390 O\n0.767118 0.744294 0.253390 O\n0.767118 0.255706 0.753390 O\n0.267118 0.755706 0.753390 O\n0.000000 0.488588 0.753390 O\n0.500000 0.988588 0.753390 O\n0.500000 0.011412 0.253390 O\n0.000000 0.511412 0.253390 O\n0.732882 0.244294 0.253390 O\n0.232882 0.744294 0.253390 O\n0.232882 0.255706 0.753390 O\n0.732882 0.755706 0.753390 O\n0.741895 0.419368 0.575590 O\n0.241895 0.919368 0.575590 O\n0.241895 0.080632 0.075590 O\n0.741895 0.580632 0.075590 O\n0.500000 0.338737 0.075590 O\n0.000000 0.838737 0.075590 O\n0.000000 0.161263 0.575590 O\n0.500000 0.661263 0.575590 O\n0.258105 0.419368 0.575590 O\n0.758105 0.919368 0.575590 O\n0.758105 0.080632 0.075590 O\n0.258105 0.580632 0.075590 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ba",
"Ni",
"Sb",
"O"
],
"chemical_system": "Ba-Ni-O-Sb",
"density": 6.557927927598557,
"density_atomic": 0.06902809011927696,
"volume": 869.2113586848934,
"volume_molar": 8.724188586985461,
"formula_full": "Ba12 Ni4 Sb8 O36",
"formula_reduced": "Ba3NiSb2O9",
"formula_anonymous": "AB2C3D9",
"energy": -402.00053875,
"energy_per_atom": -6.700008979166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.10453875,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.631000Z",
"spacegroup": 186
},
{
"id": "mp-1225414",
"created_at": "2022-09-04T14:39:10.252272Z",
"structure_string": "Dy4 Ti4 O14\n1.0\n-5.074036 -0.154858 -5.175446\n4.919178 -4.919178 0.000000\n-5.228894 -5.228894 0.000000\nDy Ti O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Dy\n0.500000 0.500000 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n0.500000 0.000000 0.000000 Dy\n0.000000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.232363 0.116181 0.133819 O\n0.767637 0.883819 0.866181 O\n0.770917 0.885459 0.364541 O\n0.901659 0.450830 0.799170 O\n0.240644 0.845114 0.868939 O\n0.240644 0.395530 0.390417 O\n0.240644 0.395530 0.868939 O\n0.240644 0.845114 0.390417 O\n0.229083 0.114541 0.635459 O\n0.098341 0.549170 0.200830 O\n0.759356 0.154886 0.131061 O\n0.759356 0.604470 0.609583 O\n0.759356 0.604470 0.131061 O\n0.759356 0.154886 0.609583 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Dy",
"Ti",
"O"
],
"chemical_system": "Dy-O-Ti",
"density": 6.645167485118509,
"density_atomic": 0.08263090854179193,
"volume": 266.2441983059298,
"volume_molar": 7.288000176053012,
"formula_full": "Dy4 Ti4 O14",
"formula_reduced": "Dy2Ti2O7",
"formula_anonymous": "A2B2C7",
"energy": -194.60548725,
"energy_per_atom": -8.845703965909092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.98748725,
"band_gap": 1.1998000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004736,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.675000Z",
"spacegroup": 74
},
{
"id": "mp-1184870",
"created_at": "2022-09-04T14:39:10.254166Z",
"structure_string": "In1 Ag1 Au2\n1.0\n0.000000 3.370551 3.370551\n3.370551 0.000000 3.370551\n3.370551 3.370551 0.000000\nIn Ag Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Ag\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"In",
"Ag",
"Au"
],
"chemical_system": "Ag-Au-In",
"density": 13.370065469234934,
"density_atomic": 0.05223087327434611,
"volume": 76.58305805054677,
"volume_molar": 11.529848885291097,
"formula_full": "In1 Ag1 Au2",
"formula_reduced": "InAgAu2",
"formula_anonymous": "ABC2",
"energy": -12.57487648,
"energy_per_atom": -3.14371912,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.57487648,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.68e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.756000Z",
"spacegroup": 225
},
{
"id": "mp-5145",
"created_at": "2022-09-04T14:39:10.258024Z",
"structure_string": "Ag6 As2 Se6\n1.0\n4.535413 -5.731069 0.000000\n4.535413 5.731069 0.000000\n-2.706518 0.000000 6.788953\nAg As Se\n6 2 6\ndirect\n0.019172 0.586320 0.240100 Ag\n0.586320 0.240100 0.019172 Ag\n0.240100 0.019172 0.586320 Ag\n0.740100 0.086320 0.519172 Ag\n0.086320 0.519172 0.740100 Ag\n0.519172 0.740100 0.086320 Ag\n0.496945 0.496945 0.496945 As\n0.996945 0.996945 0.996945 As\n0.223663 0.242343 0.907658 Se\n0.242343 0.907658 0.223663 Se\n0.723663 0.407658 0.742343 Se\n0.407658 0.742343 0.723663 Se\n0.742343 0.723663 0.407658 Se\n0.907658 0.223663 0.242343 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ag",
"As",
"Se"
],
"chemical_system": "Ag-As-Se",
"density": 5.979230085894904,
"density_atomic": 0.03966822429225692,
"volume": 352.9273177658407,
"volume_molar": 15.181271325965296,
"formula_full": "Ag6 As2 Se6",
"formula_reduced": "Ag3AsSe3",
"formula_anonymous": "AB3C3",
"energy": -51.44375925,
"energy_per_atom": -3.674554232142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.61175925,
"band_gap": 0.8452999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.92e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.970000Z",
"spacegroup": 161
},
{
"id": "mp-1221266",
"created_at": "2022-09-04T14:39:10.298457Z",
"structure_string": "Sc30 In40 Rh16\n1.0\n7.112930 0.000000 0.000000\n0.000000 7.712219 0.000000\n0.000000 3.804236 33.447384\nSc In Rh\n30 40 16\ndirect\n0.000000 0.018224 0.192414 Sc\n0.000000 0.417538 0.392134 Sc\n0.000000 0.817782 0.592064 Sc\n0.000000 0.216252 0.792372 Sc\n0.000000 0.609136 0.992033 Sc\n0.000000 0.130100 0.083365 Sc\n0.000000 0.521507 0.281050 Sc\n0.000000 0.922702 0.481174 Sc\n0.000000 0.322255 0.681047 Sc\n0.000000 0.723362 0.880901 Sc\n0.000000 0.658749 0.126566 Sc\n0.000000 0.060375 0.326886 Sc\n0.000000 0.460929 0.526937 Sc\n0.000000 0.859936 0.726926 Sc\n0.000000 0.265663 0.924923 Sc\n0.500000 0.985641 0.190662 Sc\n0.500000 0.385553 0.390191 Sc\n0.500000 0.785454 0.590246 Sc\n0.500000 0.185180 0.789963 Sc\n0.500000 0.608864 0.991765 Sc\n0.500000 0.125998 0.084891 Sc\n0.500000 0.529911 0.288869 Sc\n0.500000 0.929982 0.488668 Sc\n0.500000 0.330151 0.688575 Sc\n0.500000 0.730334 0.887344 Sc\n0.500000 0.683336 0.121937 Sc\n0.500000 0.084182 0.320629 Sc\n0.500000 0.484558 0.520577 Sc\n0.500000 0.884323 0.720471 Sc\n0.500000 0.268265 0.923736 Sc\n0.747821 0.265790 0.000491 In\n0.730443 0.650939 0.200561 In\n0.729166 0.050886 0.400420 In\n0.728871 0.450745 0.600431 In\n0.730316 0.850710 0.800217 In\n0.728409 0.298880 0.149604 In\n0.730353 0.700826 0.349594 In\n0.729804 0.100926 0.549537 In\n0.730598 0.500413 0.749704 In\n0.751774 0.896696 0.946233 In\n0.752267 0.841272 0.053151 In\n0.728889 0.249420 0.250138 In\n0.729035 0.649712 0.450060 In\n0.729139 0.049599 0.650038 In\n0.728777 0.448869 0.850616 In\n0.252179 0.265790 0.000491 In\n0.269557 0.650939 0.200561 In\n0.270834 0.050886 0.400420 In\n0.271129 0.450745 0.600431 In\n0.269684 0.850710 0.800217 In\n0.271591 0.298880 0.149604 In\n0.269647 0.700826 0.349594 In\n0.270196 0.100926 0.549537 In\n0.269402 0.500413 0.749704 In\n0.248226 0.896696 0.946233 In\n0.247733 0.841272 0.053151 In\n0.271111 0.249420 0.250138 In\n0.270965 0.649712 0.450060 In\n0.270861 0.049599 0.650038 In\n0.271223 0.448869 0.850616 In\n0.750963 0.465263 0.067645 In\n0.764491 0.866081 0.266710 In\n0.764181 0.266553 0.466613 In\n0.764937 0.666367 0.666576 In\n0.758347 0.068698 0.865512 In\n0.249037 0.465263 0.067645 In\n0.235509 0.866081 0.266710 In\n0.235819 0.266553 0.466613 In\n0.235063 0.666367 0.666576 In\n0.241653 0.068698 0.865512 In\n0.759989 0.932565 0.133611 Rh\n0.761792 0.332479 0.333273 Rh\n0.761646 0.732524 0.533304 Rh\n0.761712 0.132182 0.733067 Rh\n0.754101 0.532150 0.933495 Rh\n0.240011 0.932565 0.133611 Rh\n0.238208 0.332479 0.333273 Rh\n0.238354 0.732524 0.533304 Rh\n0.238288 0.132182 0.733067 Rh\n0.245899 0.532150 0.933495 Rh\n0.000000 0.999954 0.999650 Rh\n0.000000 0.397877 0.200024 Rh\n0.000000 0.799512 0.400029 Rh\n0.000000 0.199378 0.599852 Rh\n0.000000 0.598520 0.800160 Rh\n0.500000 0.997429 0.999764 Rh\n",
"nsites": 86,
"nelements": 3,
"elements": [
"Sc",
"In",
"Rh"
],
"chemical_system": "In-Rh-Sc",
"density": 6.867201863869369,
"density_atomic": 0.04687145192798298,
"volume": 1834.805547140661,
"volume_molar": 12.848206130360321,
"formula_full": "Sc30 In40 Rh16",
"formula_reduced": "Sc15(In5Rh2)4",
"formula_anonymous": "A8B15C20",
"energy": -469.58843512,
"energy_per_atom": -5.460330640930232,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -469.58843512,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0110528,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.974000Z",
"spacegroup": 6
},
{
"id": "mp-1246651",
"created_at": "2022-09-04T14:39:10.241388Z",
"structure_string": "V2 Si14 N20\n1.0\n6.741152 0.000000 0.006172\n0.000000 6.901825 0.000000\n-2.593892 0.000000 9.367163\nV Si N\n2 14 20\ndirect\n0.996669 0.917715 0.701704 V\n0.996669 0.082285 0.201704 V\n0.538753 0.979116 0.821752 Si\n0.538753 0.020884 0.321752 Si\n0.349982 0.022178 0.018014 Si\n0.349982 0.977822 0.518014 Si\n0.112282 0.398500 0.072363 Si\n0.112282 0.601500 0.572363 Si\n0.659763 0.360273 0.990344 Si\n0.659763 0.639727 0.490344 Si\n0.843483 0.618562 0.810185 Si\n0.843483 0.381438 0.310185 Si\n0.297267 0.618163 0.880744 Si\n0.297267 0.381837 0.380744 Si\n0.484553 0.367346 0.685322 Si\n0.484553 0.632654 0.185322 Si\n0.743372 0.842865 0.814068 N\n0.743372 0.157135 0.314068 N\n0.555829 0.132893 0.968576 N\n0.555829 0.867107 0.468576 N\n0.307432 0.870764 0.860518 N\n0.307432 0.129236 0.360518 N\n0.156217 0.160725 0.042191 N\n0.156217 0.839275 0.542191 N\n0.287889 0.503529 0.722010 N\n0.287889 0.496471 0.222010 N\n0.445993 0.120899 0.668741 N\n0.445993 0.879101 0.168741 N\n0.885781 0.369840 0.132321 N\n0.885781 0.630160 0.632321 N\n0.077014 0.568263 0.934531 N\n0.077014 0.431737 0.434531 N\n0.700409 0.414993 0.824464 N\n0.700409 0.585007 0.324464 N\n0.499611 0.541034 0.021452 N\n0.499611 0.458966 0.521452 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"V",
"Si",
"N"
],
"chemical_system": "N-Si-V",
"density": 2.9529389602958105,
"density_atomic": 0.08258216529970493,
"volume": 435.929475442425,
"volume_molar": 7.292301840409019,
"formula_full": "V2 Si14 N20",
"formula_reduced": "VSi7N10",
"formula_anonymous": "AB7C10",
"energy": -299.32073609,
"energy_per_atom": -8.314464891388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.10073609000005,
"band_gap": 0.7355,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0013991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.841000Z",
"spacegroup": 7
},
{
"id": "mp-26837",
"created_at": "2022-09-04T14:39:10.281229Z",
"structure_string": "Li4 Mo4 P8 O28\n1.0\n8.456977 0.000000 0.000000\n0.000000 6.900095 0.000000\n0.000000 2.672759 9.134776\nLi Mo P O\n4 4 8 28\ndirect\n0.898486 0.769210 0.565962 Li\n0.601514 0.769210 0.065962 Li\n0.398486 0.230790 0.934038 Li\n0.101514 0.230790 0.434038 Li\n0.223716 0.717677 0.993421 Mo\n0.276284 0.717677 0.493421 Mo\n0.723716 0.282323 0.506579 Mo\n0.776284 0.282323 0.006579 Mo\n0.536540 0.051551 0.286959 P\n0.963460 0.051551 0.786959 P\n0.413839 0.451419 0.295397 P\n0.913839 0.548581 0.204603 P\n0.463460 0.948449 0.713041 P\n0.036540 0.948449 0.213041 P\n0.586161 0.548581 0.704603 P\n0.086161 0.451419 0.795397 P\n0.588189 0.082055 0.125366 O\n0.948718 0.146562 0.159875 O\n0.673730 0.074018 0.386182 O\n0.400519 0.221612 0.284241 O\n0.411811 0.917945 0.874634 O\n0.051282 0.853438 0.840125 O\n0.326270 0.925982 0.613818 O\n0.599481 0.778388 0.715759 O\n0.088189 0.917945 0.374634 O\n0.448718 0.853438 0.340125 O\n0.173730 0.925982 0.113818 O\n0.900519 0.778388 0.215759 O\n0.087629 0.590425 0.637210 O\n0.232451 0.473004 0.886820 O\n0.928531 0.473658 0.865158 O\n0.428531 0.526342 0.634842 O\n0.732451 0.526996 0.613180 O\n0.587629 0.409575 0.862790 O\n0.412371 0.590425 0.137210 O\n0.267549 0.473004 0.386820 O\n0.571469 0.473658 0.365158 O\n0.071469 0.526342 0.134842 O\n0.767549 0.526996 0.113180 O\n0.912371 0.409575 0.362790 O\n0.099481 0.221612 0.784241 O\n0.826270 0.074018 0.886182 O\n0.551282 0.146562 0.659875 O\n0.911811 0.082055 0.625366 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mo",
"P",
"O"
],
"chemical_system": "Li-Mo-O-P",
"density": 3.4494131532117223,
"density_atomic": 0.08254381833417426,
"volume": 533.0502136679495,
"volume_molar": 7.295689588310154,
"formula_full": "Li4 Mo4 P8 O28",
"formula_reduced": "LiMoP2O7",
"formula_anonymous": "ABC2D7",
"energy": -344.70315374,
"energy_per_atom": -7.8341625850000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.65915374,
"band_gap": 3.8947,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0030244,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.743000Z",
"spacegroup": 14
},
{
"id": "mp-1234773",
"created_at": "2022-09-04T14:39:10.350158Z",
"structure_string": "Ca1 V8 O8 F8\n1.0\n-4.900790 -0.036611 0.045257\n0.119030 5.053303 -9.580064\n-0.010127 -4.842408 -3.086309\nCa V O F\n1 8 8 8\ndirect\n0.516787 0.868587 0.878726 Ca\n0.478383 0.269056 0.729887 V\n0.502975 0.008123 0.451787 V\n0.536043 0.703357 0.312911 V\n0.492764 0.504433 0.007181 V\n0.977062 0.241317 0.237349 V\n0.012909 0.745639 0.760619 V\n0.986820 0.473569 0.519879 V\n0.026582 0.034252 0.967326 V\n0.803330 0.315686 0.526135 O\n0.800608 0.081918 0.231354 O\n0.657188 0.817401 0.532501 O\n0.709663 0.549941 0.287576 O\n0.309361 0.431997 0.729531 O\n0.349661 0.677890 0.001838 O\n0.143198 0.938186 0.715434 O\n0.202777 0.191142 0.949196 O\n0.809420 0.564588 0.790025 F\n0.859120 0.800498 0.086682 F\n0.670818 0.082124 0.757067 F\n0.694471 0.331761 0.015079 F\n0.295482 0.940049 0.183185 F\n0.299550 0.183991 0.449488 F\n0.181887 0.652968 0.484352 F\n0.197030 0.416528 0.228223 F\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Ca",
"V",
"O",
"F"
],
"chemical_system": "Ca-F-O-V",
"density": 3.9776944296833294,
"density_atomic": 0.08230650471775268,
"volume": 303.74270035801624,
"volume_molar": 7.316725185513906,
"formula_full": "Ca1 V8 O8 F8",
"formula_reduced": "CaV8(OF)8",
"formula_anonymous": "AB8C8D8",
"energy": -196.69846325,
"energy_per_atom": -7.86793853,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.90646325,
"band_gap": 0.3980999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.991641,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.504000Z",
"spacegroup": 1
}
]
}