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=-is_magnetic&page=12181",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=12179",
"results": [
{
"id": "mp-1181082",
"created_at": "2022-09-04T14:48:10.536387Z",
"structure_string": "Hg4 S4 N4 Cl4\n1.0\n6.702208 0.000000 0.000000\n0.000000 6.355057 0.000000\n0.000000 0.000000 12.423276\nHg S N Cl\n4 4 4 4\ndirect\n0.616380 0.750000 0.877244 Hg\n0.116380 0.750000 0.622756 Hg\n0.383620 0.250000 0.122756 Hg\n0.883620 0.250000 0.377244 Hg\n0.677344 0.750000 0.086435 S\n0.177344 0.750000 0.413565 S\n0.322656 0.250000 0.913565 S\n0.822656 0.250000 0.586435 S\n0.892679 0.750000 0.114636 N\n0.392679 0.750000 0.385364 N\n0.107321 0.250000 0.885364 N\n0.607321 0.250000 0.614636 N\n0.542799 0.750000 0.679444 Cl\n0.042799 0.750000 0.820556 Cl\n0.457201 0.250000 0.320556 Cl\n0.957201 0.250000 0.179444 Cl\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Hg",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-Hg-N-S",
"density": 3.5412885830284613,
"density_atomic": 0.03023754285210689,
"volume": 529.143524599756,
"volume_molar": 19.91610492113908,
"formula_full": "Hg4 S4 N4 Cl4",
"formula_reduced": "HgSNCl",
"formula_anonymous": "ABCD",
"energy": -55.89503702,
"energy_per_atom": -3.49343981375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.99503702,
"band_gap": 0.6272000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.051558,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.606000Z",
"spacegroup": 62
},
{
"id": "mp-1112325",
"created_at": "2022-09-04T14:48:10.587970Z",
"structure_string": "Cs1 K2 As1 Br6\n1.0\n0.000000 6.021258 6.021258\n6.021258 0.000000 6.021258\n6.021258 6.021258 0.000000\nCs K As Br\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 As\n0.778931 0.221069 0.221069 Br\n0.221069 0.221069 0.778931 Br\n0.221069 0.778931 0.778931 Br\n0.221069 0.778931 0.221069 Br\n0.778931 0.221069 0.778931 Br\n0.778931 0.778931 0.221069 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"K",
"As",
"Br"
],
"chemical_system": "As-Br-Cs-K",
"density": 2.9112056666290056,
"density_atomic": 0.022903839692094936,
"volume": 436.6080157053935,
"volume_molar": 26.293149275221705,
"formula_full": "Cs1 K2 As1 Br6",
"formula_reduced": "CsK2AsBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.18273219,
"energy_per_atom": -3.2182732190000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.97873219,
"band_gap": 2.9226,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027506,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.659000Z",
"spacegroup": 225
},
{
"id": "mp-1101785",
"created_at": "2022-09-04T14:48:10.630859Z",
"structure_string": "Y4 Co4 Ge4\n1.0\n4.212684 0.000000 0.000000\n0.000000 6.893006 0.000000\n0.000000 0.000000 7.274126\nY Co Ge\n4 4 4\ndirect\n0.250000 0.008042 0.802840 Y\n0.250000 0.508042 0.697160 Y\n0.750000 0.991958 0.197160 Y\n0.750000 0.491958 0.302840 Y\n0.250000 0.846437 0.433581 Co\n0.250000 0.346437 0.066419 Co\n0.750000 0.153563 0.566419 Co\n0.750000 0.653563 0.933581 Co\n0.250000 0.202122 0.398750 Ge\n0.250000 0.702122 0.101250 Ge\n0.750000 0.797878 0.601250 Ge\n0.750000 0.297878 0.898750 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Y",
"Co",
"Ge"
],
"chemical_system": "Co-Ge-Y",
"density": 6.933109328032533,
"density_atomic": 0.05681105924462288,
"volume": 211.2264787799356,
"volume_molar": 10.600296562099377,
"formula_full": "Y4 Co4 Ge4",
"formula_reduced": "YCoGe",
"formula_anonymous": "ABC",
"energy": -80.73677848,
"energy_per_atom": -6.7280648733333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.73677848,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.55e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.960000Z",
"spacegroup": 62
},
{
"id": "mp-780321",
"created_at": "2022-09-04T14:48:10.547028Z",
"structure_string": "Li6 Cu6 P4 O16\n1.0\n5.449018 0.000000 0.000000\n0.055046 6.222333 0.000000\n0.017242 0.008085 10.199236\nLi Cu P O\n6 6 4 16\ndirect\n0.154330 0.998854 0.253973 Li\n0.153142 0.999514 0.752910 Li\n0.327498 0.250276 0.003098 Li\n0.670591 0.253383 0.753567 Li\n0.674362 0.254498 0.252878 Li\n0.847599 0.500245 0.503636 Li\n0.342157 0.240028 0.497663 Cu\n0.818357 0.501203 0.002570 Cu\n0.665691 0.738296 0.254292 Cu\n0.661860 0.743666 0.755578 Cu\n0.341629 0.759268 0.500817 Cu\n0.332507 0.752543 0.000556 Cu\n0.830357 0.010900 0.000760 P\n0.828467 0.004572 0.501393 P\n0.171089 0.493850 0.750068 P\n0.174642 0.492607 0.250419 P\n0.834516 0.012809 0.348819 O\n0.092176 0.000466 0.560795 O\n0.831350 0.013432 0.847947 O\n0.097157 0.016398 0.055691 O\n0.696378 0.209006 0.558226 O\n0.678385 0.205436 0.055836 O\n0.316228 0.294579 0.804063 O\n0.321158 0.289169 0.297690 O\n0.176924 0.489672 0.097987 O\n0.907801 0.485117 0.306342 O\n0.164696 0.495276 0.597823 O\n0.899420 0.485296 0.799190 O\n0.297312 0.706353 0.297437 O\n0.292139 0.708427 0.797867 O\n0.700406 0.792211 0.546869 O\n0.699675 0.802647 0.050647 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.85497314874792,
"density_atomic": 0.09253602614131429,
"volume": 345.8112622118863,
"volume_molar": 6.507887804478901,
"formula_full": "Li6 Cu6 P4 O16",
"formula_reduced": "Li3Cu3(PO4)2",
"formula_anonymous": "A2B3C3D8",
"energy": -202.84307954,
"energy_per_atom": -6.338846235625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.85107954,
"band_gap": 0.7003000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001826,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.114000Z",
"spacegroup": 1
},
{
"id": "mp-8435",
"created_at": "2022-09-04T14:48:10.563133Z",
"structure_string": "Ta2 Pd1 S6\n1.0\n1.645510 6.798693 0.000000\n-1.645510 6.798693 0.000000\n0.000000 5.544350 9.100542\nTa Pd S\n2 1 6\ndirect\n0.319375 0.319375 0.294531 Ta\n0.680625 0.680625 0.705469 Ta\n0.000000 0.000000 0.000000 Pd\n0.671965 0.671965 0.465092 S\n0.023788 0.023788 0.763930 S\n0.976212 0.976212 0.236070 S\n0.328035 0.328035 0.534908 S\n0.796761 0.796761 0.135210 S\n0.203239 0.203239 0.864790 S\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ta",
"Pd",
"S"
],
"chemical_system": "Pd-S-Ta",
"density": 5.388079311439807,
"density_atomic": 0.04419969767733353,
"volume": 203.6213022473992,
"volume_molar": 13.624846042981583,
"formula_full": "Ta2 Pd1 S6",
"formula_reduced": "Ta2PdS6",
"formula_anonymous": "AB2C6",
"energy": -64.28905893,
"energy_per_atom": -7.1432287699999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.27105893,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.59e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.936000Z",
"spacegroup": 12
},
{
"id": "mp-1046897",
"created_at": "2022-09-04T14:48:10.635010Z",
"structure_string": "Ba1 Mg1 Sb4 O8\n1.0\n3.066036 -5.310530 0.000000\n3.066036 5.310530 0.000000\n0.000000 0.000000 7.184343\nBa Mg Sb O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.717596 Sb\n0.666667 0.333333 0.717596 Sb\n0.333333 0.666667 0.282404 Sb\n0.666667 0.333333 0.282404 Sb\n0.286675 0.286675 0.699866 O\n0.713325 0.000000 0.699866 O\n0.000000 0.713325 0.699866 O\n0.713325 0.713325 0.300134 O\n0.000000 0.286675 0.300134 O\n0.286675 0.000000 0.300134 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Sb",
"O"
],
"chemical_system": "Ba-Mg-O-Sb",
"density": 5.512541746099343,
"density_atomic": 0.05984058975659354,
"volume": 233.95491349510655,
"volume_molar": 10.063638718293966,
"formula_full": "Ba1 Mg1 Sb4 O8",
"formula_reduced": "BaMg(SbO2)4",
"formula_anonymous": "ABC4D8",
"energy": -86.14759645999999,
"energy_per_atom": -6.153399747142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.65159646,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.553000Z",
"spacegroup": 162
},
{
"id": "mp-1212841",
"created_at": "2022-09-04T14:48:10.575900Z",
"structure_string": "Dy6 Sb2 O14\n1.0\n3.755591 -5.286149 0.000000\n3.755591 5.286149 0.000000\n0.000000 0.000000 7.510771\nDy Sb O\n6 2 14\ndirect\n0.999958 0.467958 0.748300 Dy\n0.000042 0.532042 0.248300 Dy\n0.532042 0.000042 0.751700 Dy\n0.467958 0.999958 0.251700 Dy\n0.513899 0.513899 0.500000 Dy\n0.486101 0.486101 0.000000 Dy\n0.999278 0.999278 0.500000 Sb\n0.000722 0.000722 0.000000 Sb\n0.638140 0.361860 0.750000 O\n0.361860 0.638140 0.250000 O\n0.929267 0.070733 0.750000 O\n0.070733 0.929267 0.250000 O\n0.920855 0.674516 0.528385 O\n0.079145 0.325484 0.028385 O\n0.325484 0.079145 0.971615 O\n0.674516 0.920855 0.471615 O\n0.370762 0.629238 0.750000 O\n0.629238 0.370762 0.250000 O\n0.937943 0.683244 0.967119 O\n0.062057 0.316756 0.467119 O\n0.316756 0.062057 0.532881 O\n0.683244 0.937943 0.032881 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Dy",
"Sb",
"O"
],
"chemical_system": "Dy-O-Sb",
"density": 8.032231284385208,
"density_atomic": 0.07377181600615942,
"volume": 298.21686913825135,
"volume_molar": 8.163199831622952,
"formula_full": "Dy6 Sb2 O14",
"formula_reduced": "Dy3SbO7",
"formula_anonymous": "AB3C7",
"energy": -180.61436489,
"energy_per_atom": -8.209743858636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.99636489,
"band_gap": 2.7960000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.438000Z",
"spacegroup": 20
},
{
"id": "mp-1214378",
"created_at": "2022-09-04T14:48:10.583019Z",
"structure_string": "C32 S16\n1.0\n-5.074427 0.000000 0.191564\n-0.277546 0.000000 -11.395631\n0.000000 -16.699111 0.000000\nC S\n32 16\ndirect\n0.813275 0.884919 0.954035 C\n0.186725 0.115081 0.454035 C\n0.951700 0.401010 0.535629 C\n0.048300 0.598990 0.035629 C\n0.949822 0.186862 0.562764 C\n0.050178 0.813138 0.062764 C\n0.871095 0.988219 0.994897 C\n0.128905 0.011781 0.494897 C\n0.916156 0.784495 0.992685 C\n0.083844 0.215505 0.492685 C\n0.369161 0.976526 0.367959 C\n0.630839 0.023474 0.867959 C\n0.580057 0.832510 0.818801 C\n0.419943 0.167490 0.318801 C\n0.464750 0.683002 0.729413 C\n0.535250 0.316998 0.229413 C\n0.679419 0.610184 0.842432 C\n0.320581 0.389816 0.342432 C\n0.859744 0.471473 0.928913 C\n0.140256 0.528527 0.428913 C\n0.635217 0.507504 0.799307 C\n0.364783 0.492496 0.299307 C\n0.914467 0.662268 0.977530 C\n0.085533 0.337732 0.477530 C\n0.674924 0.905128 0.881778 C\n0.325076 0.094872 0.381778 C\n0.808519 0.589500 0.916253 C\n0.191481 0.410500 0.416253 C\n0.583452 0.710742 0.802201 C\n0.416548 0.289258 0.302201 C\n0.461469 0.896604 0.758169 C\n0.538531 0.103396 0.258169 C\n0.533081 0.952461 0.277181 S\n0.466919 0.047539 0.777181 S\n0.826294 0.310133 0.611501 S\n0.173706 0.689867 0.111501 S\n0.948751 0.036294 0.582592 S\n0.051249 0.963706 0.082592 S\n0.465145 0.532171 0.709692 S\n0.534855 0.467829 0.209692 S\n0.753234 0.383738 0.848913 S\n0.246766 0.616262 0.348913 S\n0.757464 0.112304 0.944717 S\n0.242536 0.887696 0.444717 S\n0.347957 0.807268 0.679986 S\n0.652043 0.192732 0.179986 S\n0.956105 0.552061 0.516161 S\n0.043895 0.447939 0.016161 S\n",
"nsites": 48,
"nelements": 2,
"elements": [
"C",
"S"
],
"chemical_system": "C-S",
"density": 1.5417316287738017,
"density_atomic": 0.04966190494930198,
"volume": 966.5356181765771,
"volume_molar": 12.12627821294367,
"formula_full": "C32 S16",
"formula_reduced": "C2S",
"formula_anonymous": "AB2",
"energy": -354.94697147,
"energy_per_atom": -7.394728572291666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.89897147,
"band_gap": 2.5888,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005462,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.596000Z",
"spacegroup": 4
},
{
"id": "mp-1039319",
"created_at": "2022-09-04T14:48:10.585572Z",
"structure_string": "Mg4 Cd2\n1.0\n1.593654 5.919102 0.000000\n-1.593654 5.919102 0.000000\n0.000000 1.892188 7.060701\nMg Cd\n4 2\ndirect\n0.304871 0.304871 0.141184 Mg\n0.027297 0.027297 0.197892 Mg\n0.972703 0.972703 0.802108 Mg\n0.695129 0.695129 0.858816 Mg\n0.637794 0.637794 0.472472 Cd\n0.362206 0.362206 0.527528 Cd\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 4.0145228578599745,
"density_atomic": 0.04504261259579487,
"volume": 133.2071932381683,
"volume_molar": 13.369874465412826,
"formula_full": "Mg4 Cd2",
"formula_reduced": "Mg2Cd",
"formula_anonymous": "AB2",
"energy": -8.4833776,
"energy_per_atom": -1.4138962666666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.4833776,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.345000Z",
"spacegroup": 12
},
{
"id": "mp-1200249",
"created_at": "2022-09-04T14:48:10.597549Z",
"structure_string": "Zn2 H48 C12 N28 O24\n1.0\n9.187978 8.714479 0.000000\n-9.187978 8.714479 0.000000\n0.000000 2.543738 7.073943\nZn H C N O\n2 48 12 28 24\ndirect\n0.178964 0.821036 0.750000 Zn\n0.821036 0.178964 0.250000 Zn\n0.387705 0.128335 0.732595 H\n0.871665 0.612295 0.767405 H\n0.612295 0.871665 0.267405 H\n0.128335 0.387705 0.232595 H\n0.401627 0.104122 0.961683 H\n0.895878 0.598373 0.538317 H\n0.598373 0.895878 0.038317 H\n0.104122 0.401627 0.461683 H\n0.276750 0.829280 0.084365 H\n0.170720 0.723250 0.415635 H\n0.723250 0.170720 0.915635 H\n0.829280 0.276750 0.584365 H\n0.324010 0.935731 0.174093 H\n0.064269 0.675990 0.325907 H\n0.675990 0.064269 0.825907 H\n0.935731 0.324010 0.674093 H\n0.925607 0.962969 0.152283 H\n0.037031 0.074393 0.347717 H\n0.074393 0.037031 0.847717 H\n0.962969 0.925607 0.652283 H\n0.843726 0.838254 0.277941 H\n0.161746 0.156274 0.222059 H\n0.156274 0.161746 0.722059 H\n0.838254 0.843726 0.777941 H\n0.987300 0.679430 0.013738 H\n0.320570 0.012700 0.486262 H\n0.012700 0.320570 0.986262 H\n0.679430 0.987300 0.513738 H\n0.879611 0.680264 0.204011 H\n0.319736 0.120389 0.295989 H\n0.120389 0.319736 0.795989 H\n0.680264 0.879611 0.704011 H\n0.394601 0.657362 0.075067 H\n0.342638 0.605399 0.424933 H\n0.605399 0.342638 0.924933 H\n0.657362 0.394601 0.575067 H\n0.380227 0.527610 0.042192 H\n0.472390 0.619773 0.457808 H\n0.619773 0.472390 0.957808 H\n0.527610 0.380227 0.542192 H\n0.160288 0.570224 0.837643 H\n0.429776 0.839712 0.662357 H\n0.839712 0.429776 0.162357 H\n0.570224 0.160288 0.337643 H\n0.261449 0.484425 0.880442 H\n0.515575 0.738551 0.619558 H\n0.738551 0.515575 0.119558 H\n0.484425 0.261449 0.380442 H\n0.334934 0.972056 0.888298 C\n0.027944 0.665066 0.611702 C\n0.665066 0.027944 0.111702 C\n0.972056 0.334934 0.388298 C\n0.979223 0.824838 0.079647 C\n0.175162 0.020777 0.420353 C\n0.020777 0.175162 0.920353 C\n0.824838 0.979223 0.579647 C\n0.262242 0.622589 0.977951 C\n0.377411 0.737758 0.522049 C\n0.737758 0.377411 0.022049 C\n0.622589 0.262242 0.477951 C\n0.387318 0.073188 0.854919 N\n0.926812 0.612682 0.645081 N\n0.612682 0.926812 0.145081 N\n0.073188 0.387318 0.354919 N\n0.314936 0.905907 0.063002 N\n0.094093 0.685064 0.436998 N\n0.685064 0.094093 0.936998 N\n0.905907 0.314936 0.563002 N\n0.914382 0.879231 0.186603 N\n0.120769 0.085618 0.313397 N\n0.085618 0.120769 0.813397 N\n0.879231 0.914382 0.686603 N\n0.956157 0.713444 0.123381 N\n0.286556 0.043843 0.376619 N\n0.043843 0.286556 0.876619 N\n0.713444 0.956157 0.623381 N\n0.345191 0.596555 0.058447 N\n0.403445 0.654809 0.441553 N\n0.654809 0.403445 0.941553 N\n0.596555 0.345191 0.558447 N\n0.217826 0.546712 0.908679 N\n0.453288 0.782174 0.591321 N\n0.782174 0.453288 0.091321 N\n0.546712 0.217826 0.408679 N\n0.367020 0.311935 0.019147 N\n0.688065 0.632980 0.480853 N\n0.632980 0.688065 0.980853 N\n0.311935 0.367020 0.519147 N\n0.310143 0.940312 0.751476 O\n0.059688 0.689857 0.748524 O\n0.689857 0.059688 0.248524 O\n0.940312 0.310143 0.251476 O\n0.060854 0.874993 0.947765 O\n0.125007 0.939146 0.552235 O\n0.939146 0.125007 0.052235 O\n0.874993 0.060854 0.447765 O\n0.224391 0.714431 0.976105 O\n0.285569 0.775609 0.523895 O\n0.775609 0.285569 0.023895 O\n0.714431 0.224391 0.476105 O\n0.410091 0.400553 0.900242 O\n0.599447 0.589909 0.599758 O\n0.589909 0.599447 0.099758 O\n0.400553 0.410091 0.400242 O\n0.264042 0.295386 0.086664 O\n0.704614 0.735958 0.413336 O\n0.735958 0.704614 0.913336 O\n0.295386 0.264042 0.586664 O\n0.426825 0.238983 0.071919 O\n0.761017 0.573175 0.428081 O\n0.573175 0.761017 0.928081 O\n0.238983 0.426825 0.571919 O\n",
"nsites": 114,
"nelements": 5,
"elements": [
"Zn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Zn",
"density": 1.6117277724539505,
"density_atomic": 0.10063566605118172,
"volume": 1132.7991801835085,
"volume_molar": 5.984101856033062,
"formula_full": "Zn2 H48 C12 N28 O24",
"formula_reduced": "ZnH24C6(N7O6)2",
"formula_anonymous": "AB6C12D14E24",
"energy": -707.34986675,
"energy_per_atom": -6.20482339254386,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -690.86186675,
"band_gap": 3.4005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.928000Z",
"spacegroup": 15
},
{
"id": "mp-7885",
"created_at": "2022-09-04T14:48:10.637206Z",
"structure_string": "Al1 Ag1 S2\n1.0\n1.770132 -3.065958 0.000000\n1.770132 3.065958 0.000000\n0.000000 0.000000 6.898183\nAl Ag S\n1 1 2\ndirect\n0.000000 0.000000 0.008287 Al\n0.333333 0.666667 0.543216 Ag\n0.333333 0.666667 0.188699 S\n0.666667 0.333333 0.804799 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Al",
"Ag",
"S"
],
"chemical_system": "Ag-Al-S",
"density": 4.4128726240685054,
"density_atomic": 0.05342240429955985,
"volume": 74.87495279266112,
"volume_molar": 11.27268762789401,
"formula_full": "Al1 Ag1 S2",
"formula_reduced": "AlAgS2",
"formula_anonymous": "ABC2",
"energy": -18.60496812,
"energy_per_atom": -4.65124203,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.59896812,
"band_gap": 1.7077,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:34.598000Z",
"spacegroup": 156
},
{
"id": "mp-1111451",
"created_at": "2022-09-04T14:48:10.612589Z",
"structure_string": "Cs1 Rb2 Tl1 F6\n1.0\n0.000000 4.980879 4.980879\n4.980879 0.000000 4.980879\n4.980879 4.980879 0.000000\nCs Rb Tl F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.779464 0.220536 0.220536 F\n0.220536 0.220536 0.779464 F\n0.220536 0.779464 0.779464 F\n0.220536 0.779464 0.220536 F\n0.779464 0.220536 0.779464 F\n0.779464 0.779464 0.220536 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"Tl",
"F"
],
"chemical_system": "Cs-F-Rb-Tl",
"density": 4.1806272197407255,
"density_atomic": 0.04046243638118365,
"volume": 247.14280439747137,
"volume_molar": 14.883287559027197,
"formula_full": "Cs1 Rb2 Tl1 F6",
"formula_reduced": "CsRb2TlF6",
"formula_anonymous": "ABC2D6",
"energy": -43.00774718,
"energy_per_atom": -4.300774718,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.23574718,
"band_gap": 3.6496,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013815,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.612000Z",
"spacegroup": 225
}
]
}