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_gap_direct&page=12147",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12145",
"results": [
{
"id": "mp-759945",
"created_at": "2022-09-04T14:39:05.721028Z",
"structure_string": "Li8 Mn16 O4 F32\n1.0\n5.463000 0.000000 0.000000\n0.000000 9.456439 0.000000\n0.000000 0.000000 14.594568\nLi Mn O F\n8 16 4 32\ndirect\n0.752467 0.004137 0.898022 Li\n0.752467 0.995863 0.101978 Li\n0.247533 0.495863 0.398022 Li\n0.247533 0.504137 0.601978 Li\n0.266841 0.524186 0.097494 Li\n0.266841 0.475814 0.902506 Li\n0.733159 0.024186 0.402506 Li\n0.733159 0.975814 0.597494 Li\n0.771155 0.330584 0.058834 Mn\n0.771155 0.669416 0.941166 Mn\n0.769212 0.666143 0.238208 Mn\n0.769212 0.333857 0.761792 Mn\n0.230788 0.166143 0.261792 Mn\n0.230788 0.833857 0.738208 Mn\n0.228845 0.830584 0.441166 Mn\n0.228845 0.169416 0.558834 Mn\n0.238082 0.839890 0.936985 Mn\n0.238082 0.160110 0.063015 Mn\n0.234546 0.174042 0.759166 Mn\n0.234546 0.825958 0.240834 Mn\n0.765454 0.674042 0.740834 Mn\n0.765454 0.325958 0.259166 Mn\n0.761918 0.660110 0.436985 Mn\n0.761918 0.339890 0.563015 Mn\n0.952877 0.194156 0.159107 O\n0.952877 0.805844 0.840893 O\n0.047123 0.305844 0.659107 O\n0.047123 0.694156 0.340893 O\n0.880875 0.149081 0.496742 F\n0.880875 0.850919 0.503258 F\n0.907972 0.838855 0.164579 F\n0.907972 0.161145 0.835421 F\n0.912301 0.495737 0.160453 F\n0.912301 0.504263 0.839547 F\n0.968646 0.500000 0.500000 F\n0.031354 0.000000 0.000000 F\n0.087699 0.995737 0.339547 F\n0.087699 0.004263 0.660453 F\n0.092028 0.338855 0.335421 F\n0.092028 0.661145 0.664579 F\n0.119125 0.350919 0.996742 F\n0.119125 0.649081 0.003258 F\n0.412942 0.649314 0.495072 F\n0.412942 0.350686 0.504928 F\n0.426629 0.665542 0.172938 F\n0.426629 0.334458 0.827062 F\n0.394702 0.004711 0.166872 F\n0.394702 0.995289 0.833128 F\n0.453674 0.325995 0.158461 F\n0.453674 0.674005 0.841539 F\n0.430606 0.000000 0.500000 F\n0.569394 0.500000 0.000000 F\n0.546326 0.174005 0.658461 F\n0.546326 0.825995 0.341539 F\n0.605298 0.495289 0.666872 F\n0.605298 0.504711 0.333128 F\n0.573371 0.165542 0.327062 F\n0.573371 0.834458 0.672938 F\n0.587058 0.149314 0.004928 F\n0.587058 0.850686 0.995072 F\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.5381416944969164,
"density_atomic": 0.07957949522292623,
"volume": 753.963063373572,
"volume_molar": 7.567452825794086,
"formula_full": "Li8 Mn16 O4 F32",
"formula_reduced": "Li2Mn4OF8",
"formula_anonymous": "AB2C4D8",
"energy": -410.92688389,
"energy_per_atom": -6.8487813981666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.70688389,
"band_gap": 2.1718,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0654302,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.757000Z",
"spacegroup": 18
},
{
"id": "mp-1201046",
"created_at": "2022-09-04T14:39:08.283969Z",
"structure_string": "Se6 N4 O24\n1.0\n0.000000 -6.569621 0.000000\n-7.364247 -3.284810 0.000000\n-2.324267 -3.284810 -11.094895\nSe N O\n6 4 24\ndirect\n0.812292 0.750000 0.250000 Se\n0.187708 0.250000 0.750000 Se\n0.986657 0.794253 0.465247 Se\n0.246156 0.705747 0.034753 Se\n0.013343 0.205747 0.534753 Se\n0.753844 0.294253 0.965247 Se\n0.202371 0.258069 0.097972 N\n0.558412 0.241931 0.402028 N\n0.797629 0.741931 0.902028 N\n0.441588 0.758069 0.597972 N\n0.799013 0.577892 0.211325 O\n0.588230 0.922108 0.288675 O\n0.200987 0.422108 0.788675 O\n0.411770 0.077892 0.711325 O\n0.975663 0.648923 0.367906 O\n0.992492 0.851077 0.132094 O\n0.024337 0.351077 0.632094 O\n0.007508 0.148923 0.867906 O\n0.249533 0.675333 0.485328 O\n0.410194 0.824667 0.014672 O\n0.750467 0.324667 0.514672 O\n0.589806 0.175333 0.985328 O\n0.934925 0.004909 0.379489 O\n0.319322 0.495091 0.120511 O\n0.065075 0.995091 0.620511 O\n0.680678 0.504909 0.879489 O\n0.788948 0.774248 0.584835 O\n0.148031 0.725752 0.915165 O\n0.211052 0.225752 0.415165 O\n0.851969 0.274248 0.084835 O\n0.223988 0.149243 0.181791 O\n0.555022 0.350757 0.318209 O\n0.776012 0.850757 0.818209 O\n0.444978 0.649243 0.681791 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Se",
"N",
"O"
],
"chemical_system": "N-O-Se",
"density": 2.826801250866235,
"density_atomic": 0.06334131248994582,
"volume": 536.7744788268609,
"volume_molar": 9.507445493738224,
"formula_full": "Se6 N4 O24",
"formula_reduced": "Se3(NO6)2",
"formula_anonymous": "A2B3C12",
"energy": -198.80146676,
"energy_per_atom": -5.847101963529412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.31346676,
"band_gap": 1.6671,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0096942,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.568000Z",
"spacegroup": 15
},
{
"id": "mp-758147",
"created_at": "2022-09-04T14:39:08.177832Z",
"structure_string": "Li4 Cu4 P12 O36\n1.0\n7.978694 0.000000 0.000000\n0.000000 8.790893 0.000000\n0.000000 0.000000 12.391293\nLi Cu P O\n4 4 12 36\ndirect\n0.004215 0.363832 0.994709 Li\n0.495785 0.636168 0.494709 Li\n0.504215 0.136168 0.005291 Li\n0.995785 0.863832 0.505291 Li\n0.163266 0.207680 0.624472 Cu\n0.336734 0.792320 0.124472 Cu\n0.663266 0.292320 0.375528 Cu\n0.836734 0.707680 0.875528 Cu\n0.192457 0.002642 0.322342 P\n0.170659 0.491105 0.189515 P\n0.226602 0.681732 0.886525 P\n0.273398 0.318268 0.386525 P\n0.329341 0.508895 0.689515 P\n0.307543 0.997358 0.822342 P\n0.692457 0.497358 0.677658 P\n0.670659 0.008895 0.810485 P\n0.726602 0.818268 0.113475 P\n0.773398 0.181732 0.613475 P\n0.829341 0.991105 0.310485 P\n0.807543 0.502642 0.177658 P\n0.991972 0.578211 0.189049 O\n0.060909 0.599226 0.893826 O\n0.152953 0.399607 0.301583 O\n0.200124 0.386433 0.708907 O\n0.192951 0.845398 0.832139 O\n0.235594 0.938206 0.213265 O\n0.200998 0.908060 0.422476 O\n0.184321 0.384232 0.096239 O\n0.165577 0.300131 0.485423 O\n0.334423 0.699869 0.985423 O\n0.315679 0.615768 0.596239 O\n0.299002 0.091940 0.922476 O\n0.264406 0.061794 0.713265 O\n0.307049 0.154602 0.332139 O\n0.299876 0.613567 0.208907 O\n0.347047 0.600393 0.801583 O\n0.439091 0.400774 0.393826 O\n0.508028 0.421789 0.689049 O\n0.491972 0.921789 0.810951 O\n0.560909 0.900774 0.106174 O\n0.652953 0.100393 0.698417 O\n0.700124 0.113567 0.291093 O\n0.692951 0.654602 0.167861 O\n0.735594 0.561794 0.786735 O\n0.700998 0.591940 0.577524 O\n0.684321 0.115768 0.903761 O\n0.665577 0.199869 0.514577 O\n0.834423 0.800131 0.014577 O\n0.815679 0.884232 0.403761 O\n0.799002 0.408060 0.077524 O\n0.764406 0.438206 0.286735 O\n0.807049 0.345398 0.667861 O\n0.799876 0.886433 0.791093 O\n0.847047 0.899607 0.198417 O\n0.939091 0.099226 0.606174 O\n0.008028 0.078211 0.310951 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 2.3492844265385444,
"density_atomic": 0.0644327396115995,
"volume": 869.1233732659507,
"volume_molar": 9.346398735024243,
"formula_full": "Li4 Cu4 P12 O36",
"formula_reduced": "LiCu(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -398.27945432,
"energy_per_atom": -7.112133112857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.54745432,
"band_gap": 0.5284,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0010978,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.604000Z",
"spacegroup": 19
},
{
"id": "mp-1522476",
"created_at": "2022-09-04T14:39:05.420468Z",
"structure_string": "K1 Sr1 Ce1 Sb1 O6\n1.0\n0.000000 -4.232164 -4.232164\n4.232164 0.000000 -4.232164\n4.232164 -4.232164 -0.000000\nK Sr Ce Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sr\n-0.000000 0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 Sb\n0.737407 0.262593 0.262593 O\n0.262593 0.737407 0.737407 O\n0.737407 0.262593 0.737407 O\n0.262593 0.737407 0.262593 O\n0.737407 0.737407 0.262593 O\n0.262593 0.262593 0.737407 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Sr",
"Ce",
"Sb",
"O"
],
"chemical_system": "Ce-K-O-Sb-Sr",
"density": 5.307704194180307,
"density_atomic": 0.06596028727097356,
"volume": 151.60637428576806,
"volume_molar": 9.129949260621398,
"formula_full": "K1 Sr1 Ce1 Sb1 O6",
"formula_reduced": "KSrCeSbO6",
"formula_anonymous": "ABCDE6",
"energy": -70.95420143,
"energy_per_atom": -7.095420143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.83220143,
"band_gap": 1.9233,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.765000Z",
"spacegroup": 216
},
{
"id": "mp-651231",
"created_at": "2022-09-04T14:39:06.638852Z",
"structure_string": "Te8 Ru16 C44 O44\n1.0\n6.990378 0.000000 0.000000\n0.000000 16.510067 0.000000\n0.000000 0.000000 18.164508\nTe Ru C O\n8 16 44 44\ndirect\n0.995087 0.292108 0.735488 Te\n0.504913 0.292108 0.235488 Te\n0.004913 0.707892 0.264512 Te\n0.504913 0.207892 0.735488 Te\n0.495087 0.792108 0.264512 Te\n0.495087 0.707892 0.764512 Te\n0.004913 0.792108 0.764512 Te\n0.995087 0.207892 0.235488 Te\n0.173372 0.669532 0.849436 Ru\n0.671063 0.334823 0.811096 Ru\n0.173372 0.830468 0.349436 Ru\n0.328937 0.834823 0.688904 Ru\n0.826628 0.330468 0.150564 Ru\n0.328937 0.665177 0.188904 Ru\n0.828937 0.334823 0.311096 Ru\n0.826628 0.169532 0.650564 Ru\n0.673372 0.330468 0.650564 Ru\n0.171063 0.834823 0.188904 Ru\n0.326628 0.830468 0.849436 Ru\n0.828937 0.165177 0.811096 Ru\n0.171063 0.665177 0.688904 Ru\n0.673372 0.169532 0.150564 Ru\n0.671063 0.165177 0.311096 Ru\n0.326628 0.669532 0.349436 Ru\n0.560211 0.860704 0.893411 C\n0.088410 0.929658 0.241127 C\n0.439789 0.139296 0.106589 C\n0.411590 0.570342 0.241127 C\n0.205521 0.919078 0.895154 C\n0.705521 0.080922 0.604846 C\n0.173337 0.887091 0.617691 C\n0.467895 0.169079 0.380144 C\n0.826663 0.387091 0.882309 C\n0.750000 0.250000 0.067931 C\n0.911590 0.070342 0.758873 C\n0.060211 0.139296 0.606589 C\n0.939789 0.639296 0.893411 C\n0.588410 0.429658 0.758873 C\n0.205521 0.580922 0.395154 C\n0.326663 0.612909 0.617691 C\n0.673337 0.387091 0.382309 C\n0.032105 0.169079 0.880144 C\n0.088410 0.570342 0.741127 C\n0.294479 0.919078 0.395154 C\n0.560211 0.639296 0.393411 C\n0.532105 0.830921 0.619856 C\n0.826663 0.112909 0.382309 C\n0.939789 0.860704 0.393411 C\n0.032105 0.330921 0.380144 C\n0.173337 0.612909 0.117691 C\n0.467895 0.330921 0.880144 C\n0.588410 0.070342 0.258873 C\n0.750000 0.250000 0.567931 C\n0.294479 0.580922 0.895154 C\n0.794479 0.419078 0.604846 C\n0.673337 0.112909 0.882309 C\n0.411590 0.929658 0.741127 C\n0.326663 0.887091 0.117691 C\n0.911590 0.429658 0.258873 C\n0.967895 0.669079 0.619856 C\n0.250000 0.750000 0.432069 C\n0.250000 0.750000 0.932069 C\n0.705521 0.419078 0.104846 C\n0.794479 0.080922 0.104846 C\n0.967895 0.830921 0.119856 C\n0.439789 0.360704 0.606589 C\n0.060211 0.360704 0.106589 C\n0.532105 0.669079 0.119856 C\n0.131617 0.973831 0.923540 O\n0.250000 0.750000 0.497282 O\n0.421758 0.919382 0.074410 O\n0.750000 0.250000 0.002718 O\n0.295468 0.378972 0.579415 O\n0.652233 0.828512 0.575935 O\n0.204532 0.378972 0.079415 O\n0.473457 0.505322 0.251168 O\n0.526543 0.005322 0.248832 O\n0.152233 0.328512 0.424065 O\n0.250000 0.750000 0.997282 O\n0.578242 0.419382 0.425590 O\n0.868383 0.473831 0.576460 O\n0.078242 0.580618 0.074410 O\n0.795468 0.878972 0.420585 O\n0.921758 0.419382 0.925590 O\n0.750000 0.250000 0.502718 O\n0.704532 0.878972 0.920585 O\n0.578242 0.080618 0.925590 O\n0.368383 0.526169 0.923540 O\n0.973457 0.005322 0.748832 O\n0.131617 0.526169 0.423540 O\n0.526543 0.494678 0.748832 O\n0.347767 0.328512 0.924065 O\n0.631617 0.026169 0.576460 O\n0.295468 0.121028 0.079415 O\n0.847767 0.671488 0.575935 O\n0.631617 0.473831 0.076460 O\n0.868383 0.026169 0.076460 O\n0.368383 0.973831 0.423540 O\n0.847767 0.828512 0.075935 O\n0.421758 0.580618 0.574410 O\n0.704532 0.621028 0.420585 O\n0.795468 0.621028 0.920585 O\n0.973457 0.494678 0.248832 O\n0.473457 0.994678 0.751168 O\n0.078242 0.919382 0.574410 O\n0.347767 0.171488 0.424065 O\n0.026543 0.505322 0.751168 O\n0.026543 0.994678 0.251168 O\n0.152233 0.171488 0.924065 O\n0.921758 0.080618 0.425590 O\n0.204532 0.121028 0.579415 O\n0.652233 0.671488 0.075935 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Te",
"Ru",
"C",
"O"
],
"chemical_system": "C-O-Ru-Te",
"density": 3.065687043464316,
"density_atomic": 0.05342504384656409,
"volume": 2096.395097431502,
"volume_molar": 11.272130683309305,
"formula_full": "Te8 Ru16 C44 O44",
"formula_reduced": "Te2Ru4(CO)11",
"formula_anonymous": "A2B4C11D11",
"energy": -903.84223508,
"energy_per_atom": -8.070019956071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -870.23823508,
"band_gap": 1.6783,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0394667,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.069000Z",
"spacegroup": 56
},
{
"id": "mp-1215142",
"created_at": "2022-09-04T14:39:06.314981Z",
"structure_string": "Ag4 B4 H4 C48 N36 F72\n1.0\n8.558653 0.000000 0.000000\n0.000000 13.752196 0.000000\n0.000000 0.000000 18.983718\nAg B H C N F\n4 4 4 48 36 72\ndirect\n0.451131 0.137100 0.284748 Ag\n0.048869 0.862900 0.784748 Ag\n0.548869 0.637100 0.215252 Ag\n0.951131 0.362900 0.715252 Ag\n0.698216 0.462921 0.100167 B\n0.801784 0.537079 0.600167 B\n0.301784 0.962921 0.399833 B\n0.198216 0.037079 0.899833 B\n0.748515 0.405321 0.059050 H\n0.751485 0.594679 0.559050 H\n0.251485 0.905321 0.440950 H\n0.248515 0.094679 0.940950 H\n0.593738 0.232821 0.108273 C\n0.906262 0.767179 0.608273 C\n0.406262 0.732821 0.391727 C\n0.093738 0.267179 0.891727 C\n0.198488 0.277692 0.548840 C\n0.301512 0.722308 0.048840 C\n0.801512 0.777692 0.951160 C\n0.698488 0.222308 0.451160 C\n0.392490 0.396187 0.321363 C\n0.107510 0.603813 0.821363 C\n0.607510 0.896187 0.178637 C\n0.892490 0.103813 0.678637 C\n0.481184 0.378391 0.254032 C\n0.018816 0.621609 0.754032 C\n0.518816 0.878391 0.245968 C\n0.981184 0.121609 0.745968 C\n0.573600 0.309368 0.164828 C\n0.926400 0.690632 0.664828 C\n0.426400 0.809368 0.335172 C\n0.073600 0.190632 0.835172 C\n0.080810 0.433526 0.083207 C\n0.419190 0.566474 0.583207 C\n0.919190 0.933526 0.416793 C\n0.580810 0.066474 0.916793 C\n0.995604 0.506947 0.128247 C\n0.504396 0.493053 0.628247 C\n0.004396 0.006947 0.371753 C\n0.495604 0.993053 0.871753 C\n0.454364 0.033376 0.509991 C\n0.045636 0.966624 0.009991 C\n0.545636 0.533376 0.990009 C\n0.954364 0.466624 0.490009 C\n0.041232 0.122502 0.303164 C\n0.458768 0.877498 0.803164 C\n0.958768 0.622502 0.196836 C\n0.541232 0.377498 0.696836 C\n0.083356 0.358675 0.539491 C\n0.416644 0.641325 0.039491 C\n0.916644 0.858675 0.960509 C\n0.583356 0.141325 0.460509 C\n0.107963 0.033013 0.066868 C\n0.392037 0.966987 0.566868 C\n0.892037 0.533013 0.433132 C\n0.607963 0.466987 0.933132 C\n0.009163 0.206635 0.254805 C\n0.490837 0.793365 0.754805 C\n0.990837 0.706635 0.245195 C\n0.509163 0.293365 0.745195 C\n0.497464 0.289155 0.224560 N\n0.002536 0.710845 0.724560 N\n0.502536 0.789155 0.275440 N\n0.997464 0.210845 0.775440 N\n0.413669 0.032713 0.440389 N\n0.086331 0.967287 0.940389 N\n0.586331 0.532713 0.059611 N\n0.913669 0.467287 0.559611 N\n0.498933 0.103722 0.408374 N\n0.001067 0.896278 0.908374 N\n0.501067 0.603722 0.091626 N\n0.998933 0.396278 0.591626 N\n0.162221 0.019075 0.365621 N\n0.337779 0.980925 0.865621 N\n0.837779 0.519075 0.134379 N\n0.662221 0.480925 0.634379 N\n0.060571 0.399661 0.475807 N\n0.439429 0.600339 0.975808 N\n0.939429 0.899661 0.024192 N\n0.560571 0.100339 0.524192 N\n0.184898 0.094642 0.320451 N\n0.315102 0.905358 0.820451 N\n0.815102 0.594642 0.179549 N\n0.684898 0.405358 0.679549 N\n0.074463 0.570640 0.166652 N\n0.425537 0.429360 0.666652 N\n0.925537 0.070640 0.333348 N\n0.574463 0.929360 0.833348 N\n0.605023 0.405827 0.159106 N\n0.894977 0.594173 0.659106 N\n0.394977 0.905827 0.340894 N\n0.105023 0.094173 0.840894 N\n0.543880 0.450418 0.217058 N\n0.956120 0.549582 0.717058 N\n0.456120 0.950418 0.282942 N\n0.043880 0.049582 0.782942 N\n0.057802 0.126165 0.057687 F\n0.442198 0.873835 0.557687 F\n0.942198 0.626165 0.442313 F\n0.557802 0.373835 0.942313 F\n0.234720 0.432913 0.101104 F\n0.265280 0.567087 0.601104 F\n0.765280 0.932913 0.398896 F\n0.734720 0.067087 0.898896 F\n0.483950 0.246355 0.057190 F\n0.016050 0.753645 0.557191 F\n0.516050 0.746355 0.442810 F\n0.983950 0.253645 0.942809 F\n0.071885 0.456295 0.013548 F\n0.428115 0.543705 0.513548 F\n0.928115 0.956295 0.486452 F\n0.571885 0.043705 0.986452 F\n0.332957 0.311816 0.347300 F\n0.167043 0.688184 0.847300 F\n0.667043 0.811816 0.152700 F\n0.832957 0.188184 0.652700 F\n0.023533 0.789613 0.208711 F\n0.476467 0.210387 0.708711 F\n0.976467 0.289613 0.291289 F\n0.523533 0.710387 0.791289 F\n0.570293 0.143282 0.136369 F\n0.929707 0.856718 0.636369 F\n0.429707 0.643282 0.363631 F\n0.070293 0.356718 0.863631 F\n0.115831 0.688064 0.287314 F\n0.384169 0.311936 0.787314 F\n0.884169 0.188064 0.212686 F\n0.615831 0.811936 0.712686 F\n0.485537 0.435529 0.371575 F\n0.014463 0.564471 0.871575 F\n0.514463 0.935529 0.128425 F\n0.985537 0.064471 0.628425 F\n0.194567 0.242432 0.615628 F\n0.305433 0.757568 0.115628 F\n0.805433 0.742432 0.884372 F\n0.694567 0.257568 0.384372 F\n0.346422 0.308631 0.534808 F\n0.153578 0.691369 0.034808 F\n0.653578 0.808631 0.965192 F\n0.846422 0.191369 0.465192 F\n0.169042 0.202647 0.503792 F\n0.330958 0.797353 0.003792 F\n0.830958 0.702647 0.996208 F\n0.669042 0.297353 0.496208 F\n0.134773 0.224971 0.213003 F\n0.365227 0.775029 0.713003 F\n0.865227 0.724971 0.286997 F\n0.634773 0.275029 0.786997 F\n0.735850 0.233296 0.077326 F\n0.764150 0.766704 0.577326 F\n0.264150 0.733296 0.422674 F\n0.235850 0.266704 0.922674 F\n0.266875 0.034458 0.068123 F\n0.233125 0.965542 0.568123 F\n0.733125 0.534458 0.431877 F\n0.766875 0.465542 0.931877 F\n0.057974 0.002694 0.130861 F\n0.442026 0.997306 0.630861 F\n0.942026 0.502694 0.369139 F\n0.557974 0.497306 0.869139 F\n0.272049 0.458164 0.309171 F\n0.227951 0.541836 0.809171 F\n0.727951 0.958164 0.190829 F\n0.772049 0.041836 0.690829 F\n0.025585 0.341811 0.091787 F\n0.474415 0.658189 0.591787 F\n0.974415 0.841811 0.408213 F\n0.525585 0.158189 0.908213 F\n",
"nsites": 168,
"nelements": 6,
"elements": [
"Ag",
"B",
"H",
"C",
"N",
"F"
],
"chemical_system": "Ag-B-C-F-H-N",
"density": 2.1755581579249177,
"density_atomic": 0.07518834675377777,
"volume": 2234.3888016337983,
"volume_molar": 8.00940706905146,
"formula_full": "Ag4 B4 H4 C48 N36 F72",
"formula_reduced": "AgBHC12(NF2)9",
"formula_anonymous": "ABCD9E12F18",
"energy": -1126.3738404300002,
"energy_per_atom": -6.7046061930357155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1079.39784043,
"band_gap": 3.448,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0038198,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.152000Z",
"spacegroup": 19
},
{
"id": "mp-1233210",
"created_at": "2022-09-04T14:39:06.644807Z",
"structure_string": "Mg1 Fe7 Ni6 O16\n1.0\n4.304294 -4.229357 -0.041737\n-4.262157 -0.012483 -4.288749\n8.649600 4.228013 -4.377757\nMg Fe Ni O\n1 7 6 16\ndirect\n0.066111 0.461616 0.341536 Mg\n0.325631 0.711585 0.081775 Fe\n0.023554 0.934922 0.835134 Fe\n0.579598 0.964485 0.330888 Fe\n0.206253 0.151683 0.076336 Fe\n0.657289 0.417895 0.158537 Fe\n0.539887 0.943234 0.827611 Fe\n0.024241 0.438393 0.839706 Fe\n0.067326 0.966098 0.338903 Ni\n0.308062 0.691105 0.573948 Ni\n0.795443 0.692201 0.571226 Ni\n0.308085 0.207339 0.575041 Ni\n0.800632 0.202042 0.583145 Ni\n0.537196 0.439408 0.829014 Ni\n0.445459 0.599616 0.217406 O\n0.191583 0.833507 0.458668 O\n0.683960 0.850417 0.464199 O\n0.161192 0.324592 0.472558 O\n0.977487 0.607449 0.214175 O\n0.445767 0.085020 0.216918 O\n0.682728 0.319952 0.465370 O\n0.939387 0.100113 0.234819 O\n0.174918 0.822070 0.939915 O\n0.429589 0.578879 0.702013 O\n0.653507 0.804819 0.932025 O\n0.164017 0.301755 0.937902 O\n0.923109 0.579500 0.711761 O\n0.411764 0.063721 0.711366 O\n0.912827 0.056921 0.709167 O\n0.625898 0.297581 0.961438 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Mg-Ni-O",
"density": 5.397521485546576,
"density_atomic": 0.09528696974445242,
"volume": 314.83843048484175,
"volume_molar": 6.320004483457307,
"formula_full": "Mg1 Fe7 Ni6 O16",
"formula_reduced": "MgFe7(Ni3O8)2",
"formula_anonymous": "AB6C7D16",
"energy": -217.8876002,
"energy_per_atom": -7.262920006666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.8576002,
"band_gap": 1.2844000000000009,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.656000Z",
"spacegroup": 1
},
{
"id": "mp-1224407",
"created_at": "2022-09-04T14:48:25.828274Z",
"structure_string": "Ge2 Sb2 Te5\n1.0\n3.066006 6.839136 0.000000\n-3.066006 6.839136 0.000000\n0.000000 6.830977 6.847609\nGe Sb Te\n2 2 5\ndirect\n0.502657 0.502657 0.011044 Ge\n0.715713 0.715713 0.187830 Ge\n0.888130 0.888130 0.417352 Sb\n0.098292 0.098292 0.587873 Sb\n0.600041 0.600041 0.597118 Te\n0.793481 0.793481 0.809803 Te\n0.991676 0.991676 0.006435 Te\n0.204712 0.204712 0.196112 Te\n0.405298 0.405298 0.386433 Te\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ge",
"Sb",
"Te"
],
"chemical_system": "Ge-Sb-Te",
"density": 5.937337921145016,
"density_atomic": 0.03134002360913484,
"volume": 287.17272559350346,
"volume_molar": 19.21549528841036,
"formula_full": "Ge2 Sb2 Te5",
"formula_reduced": "Ge2Sb2Te5",
"formula_anonymous": "A2B2C5",
"energy": -35.86276535,
"energy_per_atom": -3.984751705555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.75276535,
"band_gap": 0.0188999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001894,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:33.705000Z",
"spacegroup": 8
},
{
"id": "mp-1103281",
"created_at": "2022-09-04T14:39:06.778128Z",
"structure_string": "N4 Cl4 O4\n1.0\n6.100883 0.000000 0.000000\n0.000000 6.338951 0.000000\n0.000000 4.108333 6.450630\nN Cl O\n4 4 4\ndirect\n0.157542 0.766583 0.646191 N\n0.657542 0.233417 0.853809 N\n0.842458 0.233417 0.353809 N\n0.342458 0.766583 0.146191 N\n0.629204 0.817233 0.916983 Cl\n0.129204 0.182767 0.583017 Cl\n0.370796 0.182767 0.083017 Cl\n0.870796 0.817233 0.416983 Cl\n0.322805 0.732160 0.596667 O\n0.822805 0.267840 0.903333 O\n0.677195 0.267840 0.403333 O\n0.177195 0.732160 0.096667 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O",
"density": 1.7428776294329364,
"density_atomic": 0.048102652261614066,
"volume": 249.46649375456587,
"volume_molar": 12.519352835780474,
"formula_full": "N4 Cl4 O4",
"formula_reduced": "NClO",
"formula_anonymous": "ABC",
"energy": -65.14344921,
"energy_per_atom": -5.4286207675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.93944921000001,
"band_gap": 1.7027,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009623,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.376000Z",
"spacegroup": 14
},
{
"id": "mp-29074",
"created_at": "2022-09-04T14:39:05.447171Z",
"structure_string": "Te28 As8 F48\n1.0\n9.956482 0.000000 0.000000\n0.000000 11.419469 0.000000\n0.000000 0.000000 16.715773\nTe As F\n28 8 48\ndirect\n0.900146 0.750000 0.488256 Te\n0.400146 0.250000 0.011744 Te\n0.099854 0.250000 0.511744 Te\n0.599854 0.750000 0.988256 Te\n0.119605 0.471795 0.627030 Te\n0.619605 0.528205 0.872970 Te\n0.880395 0.971795 0.372970 Te\n0.380395 0.028205 0.127030 Te\n0.880395 0.528205 0.372970 Te\n0.380395 0.471795 0.127030 Te\n0.119605 0.028205 0.627030 Te\n0.619605 0.971795 0.872970 Te\n0.252326 0.570179 0.501517 Te\n0.752326 0.429821 0.998483 Te\n0.747674 0.070179 0.498483 Te\n0.247674 0.929821 0.001517 Te\n0.747674 0.429821 0.498483 Te\n0.247674 0.570179 0.001517 Te\n0.252326 0.929821 0.501517 Te\n0.752326 0.070179 0.998483 Te\n0.142557 0.421951 0.385334 Te\n0.642557 0.578048 0.114666 Te\n0.857443 0.921952 0.614666 Te\n0.357443 0.078049 0.885334 Te\n0.857443 0.578048 0.614666 Te\n0.357443 0.421951 0.885334 Te\n0.142557 0.078049 0.385334 Te\n0.642557 0.921952 0.114666 Te\n0.478697 0.750000 0.685946 As\n0.978697 0.250000 0.814054 As\n0.521303 0.250000 0.314054 As\n0.021303 0.750000 0.185946 As\n0.012605 0.750000 0.829444 As\n0.512605 0.250000 0.670556 As\n0.987395 0.250000 0.170556 As\n0.487395 0.750000 0.329444 As\n0.581706 0.140151 0.247897 F\n0.081706 0.859849 0.252103 F\n0.418294 0.640151 0.752103 F\n0.918294 0.359849 0.747897 F\n0.418294 0.859849 0.752103 F\n0.918294 0.140151 0.747897 F\n0.581706 0.359849 0.247897 F\n0.081706 0.640151 0.252103 F\n0.461113 0.359919 0.379786 F\n0.961113 0.640081 0.120214 F\n0.538887 0.859919 0.620214 F\n0.038887 0.140081 0.879786 F\n0.538887 0.640081 0.620214 F\n0.038887 0.359919 0.879786 F\n0.461113 0.140081 0.379786 F\n0.961113 0.859919 0.120214 F\n0.321302 0.750000 0.634319 F\n0.821302 0.250000 0.865681 F\n0.678698 0.250000 0.365681 F\n0.178698 0.750000 0.134319 F\n0.138337 0.639794 0.835013 F\n0.635571 0.750000 0.737272 F\n0.364429 0.250000 0.262728 F\n0.864429 0.750000 0.237272 F\n0.112790 0.139799 0.178236 F\n0.612790 0.860201 0.321764 F\n0.887210 0.639799 0.821764 F\n0.387210 0.360201 0.678236 F\n0.887210 0.860201 0.821764 F\n0.387210 0.139799 0.678236 F\n0.112790 0.360201 0.178236 F\n0.612790 0.639799 0.321764 F\n0.861663 0.360206 0.164987 F\n0.361663 0.639794 0.335013 F\n0.138337 0.860206 0.835013 F\n0.638337 0.139794 0.664987 F\n0.472925 0.750000 0.222493 F\n0.972925 0.250000 0.277507 F\n0.527075 0.250000 0.777507 F\n0.027075 0.750000 0.722493 F\n0.501452 0.750000 0.434935 F\n0.001452 0.250000 0.065065 F\n0.498548 0.250000 0.565065 F\n0.998548 0.750000 0.934935 F\n0.361663 0.860206 0.335013 F\n0.861663 0.139794 0.164987 F\n0.638337 0.360206 0.664987 F\n0.135571 0.250000 0.762728 F\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Te",
"As",
"F"
],
"chemical_system": "As-F-Te",
"density": 4.442061483896686,
"density_atomic": 0.044197835222212316,
"volume": 1900.5455714669138,
"volume_molar": 13.625420181152851,
"formula_full": "Te28 As8 F48",
"formula_reduced": "Te7As2F12",
"formula_anonymous": "A2B7C12",
"energy": -362.84029037,
"energy_per_atom": -4.319527266309524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.66429036999995,
"band_gap": 0.9242,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002939,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.083000Z",
"spacegroup": 62
},
{
"id": "mp-1221989",
"created_at": "2022-09-04T14:39:08.409806Z",
"structure_string": "Na4 Cd7 N30 O36\n1.0\n6.984072 -9.935379 0.000000\n6.984072 9.935379 0.000000\n-7.149768 0.000000 9.816814\nNa Cd N O\n4 7 30 36\ndirect\n0.001617 0.001617 0.506176 Na\n0.001617 0.506176 0.001617 Na\n0.506176 0.001617 0.001617 Na\n0.522033 0.522033 0.522033 Na\n0.969845 0.969845 0.753650 Cd\n0.969845 0.753650 0.969845 Cd\n0.753650 0.969845 0.969845 Cd\n0.234823 0.234823 0.234823 Cd\n0.997898 0.997898 0.236332 Cd\n0.236332 0.997898 0.997898 Cd\n0.997898 0.236332 0.997898 Cd\n0.262375 0.262375 0.999063 N\n0.262375 0.999063 0.262375 N\n0.999063 0.262375 0.262375 N\n0.733946 0.003920 0.733946 N\n0.003920 0.733946 0.733946 N\n0.733946 0.733946 0.003920 N\n0.001484 0.738384 0.264884 N\n0.738384 0.264884 0.001484 N\n0.264884 0.001484 0.738384 N\n0.738384 0.001484 0.264884 N\n0.264884 0.738384 0.001484 N\n0.001484 0.264884 0.738384 N\n0.466398 0.733739 0.733739 N\n0.266006 0.531097 0.266006 N\n0.733739 0.466398 0.733739 N\n0.531097 0.266006 0.266006 N\n0.266006 0.266006 0.531097 N\n0.733739 0.733739 0.466398 N\n0.343358 0.343358 0.996826 N\n0.343358 0.996826 0.343358 N\n0.996826 0.343358 0.343358 N\n0.646300 0.991744 0.646300 N\n0.991744 0.646300 0.646300 N\n0.646300 0.646300 0.991744 N\n0.173879 0.173879 0.001232 N\n0.173878 0.001232 0.173879 N\n0.001232 0.173879 0.173879 N\n0.828678 0.014777 0.828678 N\n0.014777 0.828678 0.828678 N\n0.828678 0.828678 0.014777 N\n0.001731 0.698637 0.152074 O\n0.698637 0.152074 0.001731 O\n0.152074 0.001731 0.698637 O\n0.698637 0.001731 0.152074 O\n0.152074 0.698637 0.001731 O\n0.001731 0.152074 0.698637 O\n0.527835 0.849896 0.849896 O\n0.311318 0.463750 0.311318 O\n0.849896 0.527835 0.849896 O\n0.463750 0.311318 0.311318 O\n0.311318 0.311318 0.463750 O\n0.849896 0.849896 0.527835 O\n0.000260 0.672625 0.322072 O\n0.672625 0.322072 0.000260 O\n0.322072 0.000260 0.672625 O\n0.672625 0.000260 0.322072 O\n0.322072 0.672625 0.000260 O\n0.000260 0.322072 0.672625 O\n0.341510 0.667941 0.667941 O\n0.328853 0.655247 0.328853 O\n0.667941 0.341510 0.667941 O\n0.655247 0.328853 0.328853 O\n0.328853 0.328853 0.655247 O\n0.667941 0.667941 0.341510 O\n0.003307 0.852130 0.317525 O\n0.852130 0.317525 0.003307 O\n0.317525 0.003307 0.852130 O\n0.852130 0.003307 0.317525 O\n0.317525 0.852130 0.003307 O\n0.003307 0.317525 0.852130 O\n0.542771 0.700322 0.700322 O\n0.151535 0.463177 0.151535 O\n0.700322 0.542771 0.700322 O\n0.463177 0.151535 0.151535 O\n0.151535 0.151535 0.463177 O\n0.700322 0.700322 0.542771 O\n",
"nsites": 77,
"nelements": 4,
"elements": [
"Na",
"Cd",
"N",
"O"
],
"chemical_system": "Cd-N-Na-O",
"density": 2.285389615864443,
"density_atomic": 0.05651933203099149,
"volume": 1362.3657115724272,
"volume_molar": 10.655010495697034,
"formula_full": "Na4 Cd7 N30 O36",
"formula_reduced": "Na4Cd7(N5O6)6",
"formula_anonymous": "A4B7C30D36",
"energy": -489.57545424000006,
"energy_per_atom": -6.358122782337663,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -464.84345424,
"band_gap": 2.8612,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009271,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.186000Z",
"spacegroup": 160
},
{
"id": "mp-1224603",
"created_at": "2022-09-04T14:48:25.810619Z",
"structure_string": "Hf3 Ti2 Pb5 O15\n1.0\n2.898166 8.723143 0.000000\n-2.898166 8.723143 0.000000\n0.000000 1.799565 6.873670\nHf Ti Pb O\n3 2 5 15\ndirect\n0.000478 0.000478 0.996425 Hf\n0.602299 0.602299 0.599372 Hf\n0.204060 0.204060 0.195063 Hf\n0.806011 0.806011 0.787417 Ti\n0.405379 0.405379 0.384365 Ti\n0.814812 0.814812 0.276074 Pb\n0.017352 0.017352 0.471915 Pb\n0.624906 0.624906 0.067988 Pb\n0.224169 0.224169 0.676261 Pb\n0.412301 0.412301 0.860794 Pb\n0.696455 0.696455 0.716669 O\n0.296293 0.296293 0.327158 O\n0.889062 0.889062 0.920312 O\n0.487407 0.487407 0.516548 O\n0.092991 0.092991 0.118493 O\n0.505851 0.982666 0.003836 O\n0.093212 0.590666 0.617658 O\n0.691449 0.186620 0.220225 O\n0.297343 0.779958 0.807392 O\n0.898660 0.384398 0.404862 O\n0.982666 0.505851 0.003836 O\n0.590666 0.093212 0.617658 O\n0.186620 0.691449 0.220225 O\n0.779958 0.297343 0.807392 O\n0.384398 0.898660 0.404862 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Hf",
"Ti",
"Pb",
"O"
],
"chemical_system": "Hf-O-Pb-Ti",
"density": 9.112326533397239,
"density_atomic": 0.07193248862093923,
"volume": 347.5481034966252,
"volume_molar": 8.3719344005109,
"formula_full": "Hf3 Ti2 Pb5 O15",
"formula_reduced": "Hf3Ti2(PbO3)5",
"formula_anonymous": "A2B3C5D15",
"energy": -210.22971333,
"energy_per_atom": -8.4091885332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.92471333,
"band_gap": 2.6732,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0030724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:48.457000Z",
"spacegroup": 8
}
]
}