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=formation_energy&page=10143",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=10141",
"results": [
{
"id": "mp-1186972",
"created_at": "2022-09-04T14:42:51.466910Z",
"structure_string": "Sc3 Nb1\n1.0\n-2.229538 2.229538 4.455053\n2.229538 -2.229538 4.455053\n2.229538 2.229538 -4.455053\nSc Nb\n3 1\ndirect\n0.750000 0.250000 0.500000 Sc\n0.250000 0.750000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n0.000000 0.000000 0.000000 Nb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sc",
"Nb"
],
"chemical_system": "Nb-Sc",
"density": 4.269832546431914,
"density_atomic": 0.04515619786249684,
"volume": 88.58141715518708,
"volume_molar": 13.336244070720385,
"formula_full": "Sc3 Nb1",
"formula_reduced": "Sc3Nb",
"formula_anonymous": "AB3",
"energy": -28.69977014,
"energy_per_atom": -7.174942535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.69977014,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032891,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.897000Z",
"spacegroup": 139
},
{
"id": "mp-1212770",
"created_at": "2022-09-04T14:42:51.467408Z",
"structure_string": "H2 C18 N20 Cl14\n1.0\n9.396631 0.000000 -1.179834\n4.698315 -7.236083 -0.589917\n0.960216 0.000000 -17.680380\nH C N Cl\n2 18 20 14\ndirect\n0.315697 0.368607 0.750000 H\n0.684303 0.631393 0.250000 H\n0.436655 0.944353 0.799699 C\n0.563345 0.055647 0.200301 C\n0.618991 0.944353 0.700301 C\n0.381009 0.055647 0.299699 C\n0.661272 0.677456 0.750000 C\n0.338728 0.322544 0.250000 C\n0.229958 0.596672 0.679368 C\n0.770042 0.403328 0.320632 C\n0.173371 0.596672 0.820632 C\n0.826629 0.403328 0.179368 C\n0.211596 0.825348 0.602238 C\n0.788404 0.174652 0.397762 C\n0.963056 0.825348 0.897762 C\n0.036944 0.174652 0.102238 C\n0.237511 0.582286 0.553161 C\n0.762489 0.417714 0.446839 C\n0.180203 0.582286 0.946839 C\n0.819797 0.417714 0.053161 C\n0.523443 0.759898 0.803462 N\n0.476557 0.240102 0.196538 N\n0.716659 0.759898 0.696538 N\n0.283341 0.240102 0.303462 N\n0.256923 0.499396 0.879336 N\n0.743077 0.500604 0.120664 N\n0.243680 0.499396 0.620664 N\n0.756320 0.500604 0.379336 N\n0.222271 0.745009 0.538773 N\n0.777729 0.254991 0.461227 N\n0.032720 0.745009 0.961227 N\n0.967280 0.254991 0.038773 N\n0.476971 0.046059 0.750000 N\n0.523029 0.953941 0.250000 N\n0.213152 0.762400 0.673813 N\n0.786848 0.237600 0.326187 N\n0.024448 0.762400 0.826187 N\n0.975552 0.237600 0.173813 N\n0.244583 0.510834 0.750000 N\n0.755417 0.489166 0.250000 N\n0.717472 0.532764 0.975618 Cl\n0.282528 0.467236 0.024382 Cl\n0.749764 0.532764 0.524382 Cl\n0.250236 0.467236 0.475618 Cl\n0.779584 0.440831 0.750000 Cl\n0.220416 0.559169 0.250000 Cl\n0.768425 0.031283 0.911802 Cl\n0.231575 0.968717 0.088198 Cl\n0.200292 0.031283 0.588198 Cl\n0.799708 0.968717 0.411802 Cl\n0.681747 0.061568 0.634572 Cl\n0.318253 0.938432 0.365428 Cl\n0.256685 0.061568 0.865428 Cl\n0.743315 0.938432 0.134572 Cl\n",
"nsites": 54,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N",
"density": 1.3833713150166287,
"density_atomic": 0.04522703183262614,
"volume": 1193.9762087381812,
"volume_molar": 13.315357024282351,
"formula_full": "H2 C18 N20 Cl14",
"formula_reduced": "HC9N10Cl7",
"formula_anonymous": "AB7C9D10",
"energy": -379.98774835,
"energy_per_atom": -7.03681015462963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.17174835,
"band_gap": 3.6655,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003715,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.458000Z",
"spacegroup": 15
},
{
"id": "mp-757073",
"created_at": "2022-09-04T14:42:51.470378Z",
"structure_string": "Ba4 Li1 Y2 Cu5 O14\n1.0\n3.924740 3.858420 0.000000\n-3.924740 3.858420 0.000000\n0.000000 3.854236 11.898700\nBa Li Y Cu O\n4 1 2 5 14\ndirect\n0.904849 0.404680 0.187255 Ba\n0.590667 0.092069 0.818074 Ba\n0.404680 0.904849 0.187255 Ba\n0.092069 0.590667 0.818074 Ba\n0.829572 0.829572 0.336831 Li\n0.750456 0.248805 0.497435 Y\n0.248805 0.750456 0.497435 Y\n0.998661 0.998661 0.002724 Cu\n0.498985 0.498985 0.999858 Cu\n0.176327 0.176327 0.646660 Cu\n0.676562 0.676562 0.645679 Cu\n0.311742 0.311742 0.371716 Cu\n0.736348 0.235849 0.001253 O\n0.546847 0.068129 0.380833 O\n0.422078 0.422078 0.155114 O\n0.065143 0.065143 0.381495 O\n0.235849 0.736348 0.001253 O\n0.936174 0.437673 0.621417 O\n0.068129 0.546847 0.380833 O\n0.081178 0.081178 0.844826 O\n0.921255 0.921255 0.161171 O\n0.438231 0.438231 0.623075 O\n0.549748 0.549748 0.381608 O\n0.437673 0.936174 0.621417 O\n0.582325 0.582325 0.842739 O\n0.937494 0.937494 0.623356 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Ba",
"Li",
"Y",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Li-O-Y",
"density": 5.878625143054448,
"density_atomic": 0.07214785865688544,
"volume": 360.3710558292319,
"volume_molar": 8.346943169359434,
"formula_full": "Ba4 Li1 Y2 Cu5 O14",
"formula_reduced": "Ba4LiY2Cu5O14",
"formula_anonymous": "AB2C4D5E14",
"energy": -171.10365448,
"energy_per_atom": -6.580909787692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.48565448,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0137644,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.289000Z",
"spacegroup": 8
},
{
"id": "mp-1273683",
"created_at": "2022-09-04T14:42:51.479037Z",
"structure_string": "Li4 Cr2 Ni2 O8\n1.0\n-1.518593 2.428296 2.863943\n-0.576584 -7.135109 2.879700\n5.132331 -0.168535 0.000365\nLi Cr Ni O\n4 2 2 8\ndirect\n0.625922 0.874445 0.377437 Li\n0.125506 0.375277 0.875800 Li\n0.253275 0.748922 0.757615 Li\n0.745119 0.252017 0.238222 Li\n0.873188 0.626666 0.119677 Cr\n0.377592 0.125824 0.629441 Cr\n0.002503 0.998503 0.006488 Ni\n0.496103 0.500290 0.491908 Ni\n0.245680 0.226941 0.264347 O\n0.771246 0.757438 0.785043 O\n0.493168 0.006683 0.979635 O\n0.989556 0.508271 0.470819 O\n0.114700 0.885850 0.343534 O\n0.614843 0.383011 0.846697 O\n0.381959 0.618277 0.145606 O\n0.889642 0.111585 0.667731 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Ni-O",
"density": 4.4632939226821815,
"density_atomic": 0.11403176560712576,
"volume": 140.31177992213927,
"volume_molar": 5.281108056107903,
"formula_full": "Li4 Cr2 Ni2 O8",
"formula_reduced": "Li2CrNiO4",
"formula_anonymous": "ABC2D4",
"energy": -108.79238965,
"energy_per_atom": -6.799524353125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.21638965,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0004144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.104000Z",
"spacegroup": 8
},
{
"id": "mp-1212650",
"created_at": "2022-09-04T14:42:51.487247Z",
"structure_string": "Fe3 Co1 N1\n1.0\n3.675335 0.000000 0.000000\n0.000000 3.675335 0.000000\n0.000000 0.000000 3.675335\nFe Co N\n3 1 1\ndirect\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Fe",
"Co",
"N"
],
"chemical_system": "Co-Fe-N",
"density": 8.043184855438946,
"density_atomic": 0.10071153451359745,
"volume": 49.64674626544322,
"volume_molar": 5.9795938857300674,
"formula_full": "Fe3 Co1 N1",
"formula_reduced": "Fe3CoN",
"formula_anonymous": "ABC3",
"energy": -41.15377828,
"energy_per_atom": -8.230755656,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.79277828000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.2594902,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.214000Z",
"spacegroup": 221
},
{
"id": "mp-1104664",
"created_at": "2022-09-04T14:42:51.662225Z",
"structure_string": "Dy6 Pt8\n1.0\n4.280131 -6.632454 0.000000\n4.280131 6.632454 0.000000\n-5.997463 0.000000 5.132192\nDy Pt\n6 8\ndirect\n0.970656 0.592406 0.720106 Dy\n0.720106 0.970656 0.592406 Dy\n0.592406 0.720106 0.970656 Dy\n0.029344 0.407593 0.279894 Dy\n0.279894 0.029344 0.407594 Dy\n0.407593 0.279894 0.029344 Dy\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.941925 0.774859 0.452818 Pt\n0.452818 0.941925 0.774859 Pt\n0.774859 0.452818 0.941925 Pt\n0.058075 0.225141 0.547182 Pt\n0.547182 0.058075 0.225141 Pt\n0.225141 0.547182 0.058075 Pt\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Dy",
"Pt"
],
"chemical_system": "Dy-Pt",
"density": 14.450336929822338,
"density_atomic": 0.04804673012568069,
"volume": 291.38299241964614,
"volume_molar": 12.533924253008013,
"formula_full": "Dy6 Pt8",
"formula_reduced": "Dy3Pt4",
"formula_anonymous": "A3B4",
"energy": -93.39152584,
"energy_per_atom": -6.6708232742857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.39152584,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001447,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.255000Z",
"spacegroup": 148
},
{
"id": "mp-1040161",
"created_at": "2022-09-04T14:42:51.457230Z",
"structure_string": "Rb1 Li1 Mg30 O31\n1.0\n8.556477 0.000000 0.000000\n0.000000 8.613820 0.000000\n0.000000 0.000000 8.691571\nRb Li Mg O\n1 1 30 31\ndirect\n0.500000 0.007573 0.000000 Rb\n0.000000 0.026030 0.000000 Li\n0.000000 0.005627 0.500000 Mg\n0.500000 0.002041 0.500000 Mg\n0.000000 0.481205 0.000000 Mg\n0.500000 0.502141 0.000000 Mg\n0.000000 0.497225 0.500000 Mg\n0.500000 0.498709 0.500000 Mg\n0.242905 0.997403 0.249893 Mg\n0.757095 0.997403 0.249893 Mg\n0.242905 0.997403 0.750107 Mg\n0.757095 0.997403 0.750107 Mg\n0.248905 0.500878 0.249679 Mg\n0.751095 0.500878 0.249679 Mg\n0.248905 0.500878 0.750321 Mg\n0.751095 0.500878 0.750321 Mg\n0.267612 0.750838 0.000000 Mg\n0.732388 0.750838 0.000000 Mg\n0.252776 0.750642 0.500000 Mg\n0.747224 0.750642 0.500000 Mg\n0.245257 0.248938 0.000000 Mg\n0.754743 0.248938 0.000000 Mg\n0.250543 0.248381 0.500000 Mg\n0.749457 0.248381 0.500000 Mg\n0.000000 0.755549 0.271377 Mg\n0.500000 0.749141 0.256890 Mg\n0.000000 0.755549 0.728623 Mg\n0.500000 0.749141 0.743110 Mg\n0.000000 0.243494 0.248908 Mg\n0.500000 0.252832 0.253055 Mg\n0.000000 0.243494 0.751092 Mg\n0.500000 0.252832 0.746945 Mg\n0.500000 0.723717 0.000000 O\n0.000000 0.744693 0.500000 O\n0.500000 0.742708 0.500000 O\n0.000000 0.254037 0.000000 O\n0.500000 0.283034 0.000000 O\n0.000000 0.255013 0.500000 O\n0.500000 0.255845 0.500000 O\n0.245630 0.748448 0.247940 O\n0.754370 0.748448 0.247940 O\n0.245630 0.748448 0.752060 O\n0.754370 0.748448 0.752060 O\n0.249253 0.249547 0.246164 O\n0.750747 0.249547 0.246164 O\n0.249253 0.249547 0.753836 O\n0.750747 0.249547 0.753836 O\n0.211852 0.980226 0.000000 O\n0.788148 0.980226 0.000000 O\n0.245902 0.999295 0.500000 O\n0.754098 0.999295 0.500000 O\n0.237138 0.510182 0.000000 O\n0.762862 0.510182 0.000000 O\n0.247311 0.499567 0.500000 O\n0.752689 0.499567 0.500000 O\n0.000000 0.997928 0.265408 O\n0.500000 0.996666 0.278176 O\n0.000000 0.997928 0.734592 O\n0.500000 0.996666 0.721824 O\n0.000000 0.507080 0.245135 O\n0.500000 0.501888 0.254555 O\n0.000000 0.507080 0.754865 O\n0.500000 0.501888 0.745445 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Mg",
"O"
],
"chemical_system": "Li-Mg-O-Rb",
"density": 3.4152610941322066,
"density_atomic": 0.09834481953808849,
"volume": 640.6031379782073,
"volume_molar": 6.123495663813439,
"formula_full": "Rb1 Li1 Mg30 O31",
"formula_reduced": "RbLiMg30O31",
"formula_anonymous": "ABC30D31",
"energy": -385.46517471,
"energy_per_atom": -6.118494836666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.16817471,
"band_gap": 2.2672,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002774,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.419000Z",
"spacegroup": 25
},
{
"id": "mp-1194100",
"created_at": "2022-09-04T14:42:51.545394Z",
"structure_string": "Mn12 O16\n1.0\n-3.168957 0.000000 0.000000\n0.000000 0.000000 -12.023490\n0.000000 -10.829455 0.000000\nMn O\n12 16\ndirect\n0.248626 0.250000 0.555294 Mn\n0.751374 0.750000 0.444706 Mn\n0.248626 0.750000 0.944706 Mn\n0.751374 0.250000 0.055294 Mn\n0.745526 0.465627 0.623767 Mn\n0.254474 0.965627 0.376233 Mn\n0.745526 0.534373 0.876233 Mn\n0.254474 0.034373 0.123767 Mn\n0.254474 0.534373 0.376233 Mn\n0.745526 0.034373 0.623767 Mn\n0.254474 0.465627 0.123767 Mn\n0.745526 0.965627 0.876233 Mn\n0.242514 0.500000 0.750000 O\n0.757486 0.000000 0.250000 O\n0.757486 0.500000 0.250000 O\n0.242514 0.000000 0.750000 O\n0.748689 0.250000 0.645800 O\n0.251311 0.750000 0.354200 O\n0.748689 0.750000 0.854200 O\n0.251311 0.250000 0.145800 O\n0.247721 0.404634 0.517412 O\n0.752279 0.904634 0.482588 O\n0.247721 0.595366 0.982588 O\n0.752279 0.095366 0.017412 O\n0.752279 0.595366 0.482588 O\n0.247721 0.095366 0.517412 O\n0.752279 0.404634 0.017412 O\n0.247721 0.904634 0.982588 O\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 3.683272828814417,
"density_atomic": 0.06785854409166733,
"volume": 412.6230583753159,
"volume_molar": 8.874550494135176,
"formula_full": "Mn12 O16",
"formula_reduced": "Mn3O4",
"formula_anonymous": "A3B4",
"energy": -240.2880031,
"energy_per_atom": -8.581714396428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.2800031,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 51.9992221,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.209000Z",
"spacegroup": 63
},
{
"id": "mp-1185582",
"created_at": "2022-09-04T14:42:51.616827Z",
"structure_string": "Mg149 Rh1\n1.0\n13.769790 -7.949997 0.000000\n0.000000 15.899992 -0.000000\n0.000000 0.000000 15.660700\nMg Rh\n149 1\ndirect\n0.602385 0.000259 0.000000 Mg\n0.397873 0.000259 0.000000 Mg\n0.811352 0.001905 -0.000000 Mg\n0.190553 0.001905 -0.000000 Mg\n0.998095 0.188648 0.000000 Mg\n0.190553 0.188648 -0.000000 Mg\n0.397617 0.198808 -0.000000 Mg\n0.801192 0.198809 0.000000 Mg\n0.599698 0.199396 0.000000 Mg\n0.198285 0.396569 -0.000000 Mg\n0.397873 0.397614 -0.000000 Mg\n0.999741 0.397615 -0.000000 Mg\n0.599698 0.400302 0.000000 Mg\n0.800605 0.400302 0.000000 Mg\n0.400148 0.599851 0.000000 Mg\n0.199703 0.599852 0.000000 Mg\n0.999741 0.602126 -0.000000 Mg\n0.602385 0.602127 -0.000000 Mg\n0.801192 0.602383 0.000000 Mg\n0.400148 0.800297 -0.000000 Mg\n0.198285 0.801716 -0.000000 Mg\n0.603432 0.801716 -0.000000 Mg\n0.998095 0.809447 -0.000000 Mg\n0.811352 0.809447 -0.000000 Mg\n0.063455 0.126909 0.157135 Mg\n0.063455 0.936545 0.157135 Mg\n0.873091 0.936545 0.157135 Mg\n0.065963 0.330700 0.165352 Mg\n0.264738 0.330701 0.165352 Mg\n0.669299 0.735262 0.165352 Mg\n0.065963 0.735262 0.165352 Mg\n0.669299 0.934037 0.165352 Mg\n0.264738 0.934037 0.165352 Mg\n0.466796 0.533204 0.166033 Mg\n0.066410 0.533205 0.166033 Mg\n0.466796 0.933590 0.166033 Mg\n0.266243 0.532487 0.165934 Mg\n0.467514 0.733757 0.165934 Mg\n0.266243 0.733757 0.165934 Mg\n0.666437 0.133870 0.166675 Mg\n0.467434 0.133870 0.166675 Mg\n0.467434 0.333563 0.166675 Mg\n0.866130 0.333563 0.166675 Mg\n0.666437 0.532566 0.166675 Mg\n0.866130 0.532566 0.166675 Mg\n0.666667 0.333333 0.166685 Mg\n0.268585 0.134292 0.167235 Mg\n0.865708 0.134293 0.167235 Mg\n0.865708 0.731415 0.167235 Mg\n-0.000000 0.000000 0.331420 Mg\n0.000276 0.198943 0.331246 Mg\n0.198666 0.198943 0.331246 Mg\n0.000276 0.801333 0.331246 Mg\n0.801057 0.801333 0.331246 Mg\n0.198666 0.999723 0.331246 Mg\n0.801057 0.999724 0.331246 Mg\n0.600409 0.999740 0.332638 Mg\n0.399333 0.999740 0.332638 Mg\n0.000260 0.399591 0.332638 Mg\n0.399333 0.399591 0.332638 Mg\n0.600409 0.600668 0.332638 Mg\n0.000260 0.600668 0.332638 Mg\n0.199937 0.399876 0.332834 Mg\n0.199937 0.800063 0.332834 Mg\n0.600124 0.800063 0.332834 Mg\n0.199970 0.599985 0.333113 Mg\n0.400015 0.599985 0.333113 Mg\n0.400015 0.800030 0.333113 Mg\n0.599637 0.199273 0.333573 Mg\n0.800727 0.400363 0.333573 Mg\n0.599637 0.400364 0.333573 Mg\n0.399643 0.199822 0.333658 Mg\n0.800178 0.199822 0.333658 Mg\n0.800178 0.600357 0.333658 Mg\n0.066727 0.133454 0.500000 Mg\n0.266141 0.133070 0.500000 Mg\n0.866929 0.133071 0.500000 Mg\n0.466927 0.133425 0.500000 Mg\n0.666498 0.133425 0.500000 Mg\n0.066418 0.332677 0.500000 Mg\n0.266260 0.332677 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466927 0.333502 0.500000 Mg\n0.866576 0.333502 0.500000 Mg\n0.266416 0.532830 0.500000 Mg\n0.466821 0.533179 0.500000 Mg\n0.066358 0.533179 0.500000 Mg\n0.666498 0.533073 0.500000 Mg\n0.866576 0.533074 0.500000 Mg\n0.266416 0.733584 0.500000 Mg\n0.467169 0.733584 0.500000 Mg\n0.667323 0.733740 0.500000 Mg\n0.066418 0.733741 0.500000 Mg\n0.866929 0.733859 0.500000 Mg\n0.466821 0.933641 0.500000 Mg\n0.066727 0.933274 0.500000 Mg\n0.866546 0.933274 0.500000 Mg\n0.266260 0.933582 0.500000 Mg\n0.667323 0.933582 0.500000 Mg\n0.399643 0.199822 0.666342 Mg\n0.800178 0.199822 0.666342 Mg\n0.800178 0.600357 0.666342 Mg\n0.599637 0.199273 0.666427 Mg\n0.800727 0.400363 0.666427 Mg\n0.599637 0.400364 0.666427 Mg\n0.199970 0.599985 0.666887 Mg\n0.400015 0.599985 0.666887 Mg\n0.400015 0.800030 0.666887 Mg\n0.199937 0.399876 0.667166 Mg\n0.199937 0.800063 0.667166 Mg\n0.600124 0.800063 0.667166 Mg\n0.600409 0.999740 0.667362 Mg\n0.399333 0.999740 0.667362 Mg\n0.000260 0.399591 0.667362 Mg\n0.399333 0.399591 0.667362 Mg\n0.600409 0.600668 0.667362 Mg\n0.000260 0.600668 0.667362 Mg\n0.000276 0.198943 0.668754 Mg\n0.198666 0.198943 0.668754 Mg\n0.000276 0.801333 0.668754 Mg\n0.801057 0.801333 0.668754 Mg\n0.198666 0.999723 0.668754 Mg\n0.801057 0.999724 0.668754 Mg\n-0.000000 0.000000 0.668580 Mg\n0.268585 0.134292 0.832765 Mg\n0.865708 0.134293 0.832765 Mg\n0.865708 0.731415 0.832765 Mg\n0.666667 0.333333 0.833314 Mg\n0.666437 0.133870 0.833324 Mg\n0.467434 0.133870 0.833324 Mg\n0.467434 0.333563 0.833324 Mg\n0.866130 0.333563 0.833324 Mg\n0.666437 0.532566 0.833324 Mg\n0.866130 0.532566 0.833324 Mg\n0.266243 0.532487 0.834066 Mg\n0.467514 0.733757 0.834066 Mg\n0.266243 0.733757 0.834066 Mg\n0.466796 0.533204 0.833967 Mg\n0.066410 0.533205 0.833967 Mg\n0.466796 0.933590 0.833967 Mg\n0.065963 0.330700 0.834649 Mg\n0.264738 0.330701 0.834649 Mg\n0.669299 0.735262 0.834649 Mg\n0.065963 0.735262 0.834649 Mg\n0.669299 0.934037 0.834649 Mg\n0.264738 0.934037 0.834649 Mg\n0.063455 0.126909 0.842865 Mg\n0.063455 0.936545 0.842865 Mg\n0.873091 0.936545 0.842865 Mg\n-0.000000 0.000000 0.000000 Rh\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Rh"
],
"chemical_system": "Mg-Rh",
"density": 1.803699771780629,
"density_atomic": 0.0437477645492679,
"volume": 3428.746623866298,
"volume_molar": 13.765596532865082,
"formula_full": "Mg149 Rh1",
"formula_reduced": "Mg149Rh",
"formula_anonymous": "AB149",
"energy": -250.52508375,
"energy_per_atom": -1.670167225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.52508375,
"band_gap": 0.0438,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0095231,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.671000Z",
"spacegroup": 187
},
{
"id": "mp-1183204",
"created_at": "2022-09-04T14:42:52.006235Z",
"structure_string": "Ba2 Cd1 Hg1\n1.0\n0.000000 4.251412 4.251412\n4.251412 0.000000 4.251412\n4.251412 4.251412 0.000000\nBa Cd Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Hg"
],
"chemical_system": "Ba-Cd-Hg",
"density": 6.349535495150193,
"density_atomic": 0.026027377645472208,
"volume": 153.68432634610235,
"volume_molar": 23.137716146550122,
"formula_full": "Ba2 Cd1 Hg1",
"formula_reduced": "Ba2CdHg",
"formula_anonymous": "ABC2",
"energy": -6.75446307,
"energy_per_atom": -1.6886157675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.75446307,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018445,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.200000Z",
"spacegroup": 225
},
{
"id": "mp-1192002",
"created_at": "2022-09-04T14:42:52.018205Z",
"structure_string": "Li8 Ho8 Sn8\n1.0\n4.678643 -8.103648 0.000000\n4.678643 8.103648 0.000000\n0.000000 0.000000 7.295049\nLi Ho Sn\n8 8 8\ndirect\n0.165852 0.331705 0.288587 Li\n0.165852 0.834148 0.288587 Li\n0.668295 0.834148 0.288587 Li\n0.834148 0.668295 0.788587 Li\n0.834148 0.165852 0.788587 Li\n0.331705 0.165852 0.788587 Li\n0.333333 0.666667 0.659825 Li\n0.666667 0.333333 0.159825 Li\n0.513450 0.026899 0.494980 Ho\n0.513450 0.486550 0.494980 Ho\n0.973101 0.486550 0.494980 Ho\n0.486550 0.973101 0.994980 Ho\n0.486550 0.513450 0.994980 Ho\n0.026899 0.513450 0.994980 Ho\n0.000000 0.000000 0.502315 Ho\n0.000000 0.000000 0.002315 Ho\n0.166865 0.333731 0.730898 Sn\n0.166865 0.833135 0.730898 Sn\n0.666269 0.833135 0.730898 Sn\n0.833135 0.666269 0.230898 Sn\n0.833135 0.166865 0.230898 Sn\n0.333731 0.166865 0.230898 Sn\n0.333333 0.666667 0.265450 Sn\n0.666667 0.333333 0.765450 Sn\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Ho",
"Sn"
],
"chemical_system": "Ho-Li-Sn",
"density": 6.978275183078936,
"density_atomic": 0.04338629416616192,
"volume": 553.1700842686447,
"volume_molar": 13.880283798695165,
"formula_full": "Li8 Ho8 Sn8",
"formula_reduced": "LiHoSn",
"formula_anonymous": "ABC",
"energy": -99.42209097999998,
"energy_per_atom": -4.142587124166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.42209097999998,
"band_gap": 0.0064999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016946,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.042000Z",
"spacegroup": 186
},
{
"id": "mp-1197361",
"created_at": "2022-09-04T14:42:52.025567Z",
"structure_string": "Rb12 Pu4 H16 O28\n1.0\n6.620874 0.000000 -0.133562\n0.000000 11.527300 0.000000\n0.062547 0.000000 12.096368\nRb Pu H O\n12 4 16 28\ndirect\n0.793941 0.121346 0.553764 Rb\n0.293941 0.378654 0.053764 Rb\n0.206059 0.878654 0.446236 Rb\n0.706059 0.621346 0.946236 Rb\n0.768481 0.278862 0.256312 Rb\n0.268481 0.221138 0.756312 Rb\n0.231519 0.721138 0.743688 Rb\n0.731519 0.778862 0.243688 Rb\n0.828750 0.963217 0.862776 Rb\n0.328750 0.536783 0.362776 Rb\n0.171250 0.036783 0.137224 Rb\n0.671250 0.463217 0.637224 Rb\n0.781226 0.293117 0.908809 Pu\n0.281226 0.206883 0.408809 Pu\n0.218774 0.706883 0.091191 Pu\n0.718774 0.793117 0.591191 Pu\n0.063459 0.477815 0.868489 H\n0.563459 0.022185 0.368489 H\n0.936541 0.522185 0.131511 H\n0.436541 0.977815 0.631511 H\n0.469949 0.118112 0.949164 H\n0.969949 0.381888 0.449164 H\n0.530051 0.881888 0.050836 H\n0.030051 0.618112 0.550836 H\n0.125147 0.459507 0.707481 H\n0.625147 0.040493 0.207481 H\n0.874853 0.540493 0.292519 H\n0.374853 0.959507 0.792519 H\n0.151768 0.423632 0.581346 H\n0.651768 0.076368 0.081346 H\n0.848232 0.576368 0.418654 H\n0.348232 0.923632 0.918654 H\n0.759373 0.202903 0.776392 O\n0.259373 0.297097 0.276392 O\n0.240627 0.797097 0.223608 O\n0.740627 0.702903 0.723608 O\n0.557775 0.384710 0.860262 O\n0.057775 0.115290 0.360262 O\n0.442225 0.615290 0.139738 O\n0.942225 0.884710 0.639738 O\n0.804255 0.386707 0.039595 O\n0.304255 0.113293 0.539595 O\n0.195745 0.613293 0.960405 O\n0.695745 0.886707 0.460405 O\n0.003059 0.201190 0.957187 O\n0.503059 0.298810 0.457187 O\n0.996941 0.798810 0.042813 O\n0.496941 0.701190 0.542813 O\n0.003270 0.420235 0.817878 O\n0.503270 0.079765 0.317878 O\n0.996730 0.579765 0.182122 O\n0.496730 0.920235 0.682122 O\n0.551181 0.168744 0.998058 O\n0.051181 0.331256 0.498058 O\n0.448819 0.831256 0.001942 O\n0.948819 0.668744 0.501942 O\n0.198239 0.484212 0.638011 O\n0.698239 0.015788 0.138011 O\n0.801761 0.515788 0.361989 O\n0.301761 0.984212 0.861989 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Rb",
"Pu",
"H",
"O"
],
"chemical_system": "H-O-Pu-Rb",
"density": 4.4345578415999904,
"density_atomic": 0.0649842397753005,
"volume": 923.3007911989926,
"volume_molar": 9.267078880699502,
"formula_full": "Rb12 Pu4 H16 O28",
"formula_reduced": "Rb3PuH4O7",
"formula_anonymous": "AB3C4D7",
"energy": -384.38439357,
"energy_per_atom": -6.4064065595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.14839357,
"band_gap": 1.2382,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9997825,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.388000Z",
"spacegroup": 14
}
]
}