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=-nsites&page=134",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=132",
"results": [
{
"id": "mp-1100068",
"created_at": "2022-09-04T14:46:22.419882Z",
"structure_string": "Ba4 Sr28 Co20 Cu12 O80\n1.0\n0.072370 0.011540 11.018938\n11.079188 -0.006791 0.075912\n-5.584757 16.171436 -5.532973\nBa Sr Co Cu O\n4 28 20 12 80\ndirect\n0.309307 0.063377 0.118715 Ba\n0.310992 0.561054 0.117311 Ba\n0.809379 0.058240 0.119072 Ba\n0.055499 0.804763 0.114877 Ba\n0.308383 0.060992 0.614382 Sr\n0.309920 0.558737 0.613862 Sr\n0.806297 0.062092 0.613196 Sr\n0.805629 0.558832 0.111615 Sr\n0.807385 0.557574 0.613697 Sr\n0.198402 0.441691 0.391369 Sr\n0.192921 0.440162 0.883922 Sr\n0.196300 0.938819 0.391990 Sr\n0.195235 0.941653 0.884684 Sr\n0.691880 0.439590 0.387443 Sr\n0.691955 0.438045 0.883719 Sr\n0.694172 0.943140 0.386380 Sr\n0.690873 0.939412 0.885245 Sr\n0.056634 0.301367 0.108406 Sr\n0.056031 0.302722 0.613819 Sr\n0.056847 0.805364 0.614365 Sr\n0.554456 0.303370 0.111582 Sr\n0.559746 0.304794 0.613676 Sr\n0.559380 0.803936 0.112675 Sr\n0.557801 0.805700 0.614405 Sr\n0.444806 0.202427 0.391487 Sr\n0.444257 0.192641 0.884101 Sr\n0.445961 0.698516 0.390408 Sr\n0.442079 0.696997 0.883887 Sr\n0.946341 0.196480 0.390272 Sr\n0.943750 0.193339 0.883497 Sr\n0.944883 0.701592 0.390618 Sr\n0.941620 0.694323 0.883150 Sr\n0.991045 0.991969 0.982001 Co\n0.003848 0.003557 0.502883 Co\n0.993274 0.493052 0.986377 Co\n0.007016 0.503756 0.508360 Co\n0.496869 0.997821 0.993406 Co\n0.502025 0.002575 0.501758 Co\n0.495881 0.494069 0.987272 Co\n0.500523 0.500883 0.502962 Co\n0.243636 0.244925 0.990614 Co\n0.256752 0.256368 0.510969 Co\n0.246437 0.748210 0.989971 Co\n0.256310 0.755367 0.510450 Co\n0.748465 0.245720 0.990603 Co\n0.751758 0.251475 0.500940 Co\n0.745317 0.745678 0.989689 Co\n0.755829 0.754792 0.507726 Co\n0.118445 0.094981 0.257479 Co\n0.107525 0.586651 0.250893 Co\n0.621950 0.595108 0.253257 Co\n0.863213 0.406578 0.250443 Co\n0.113598 0.098483 0.748600 Cu\n0.114734 0.598703 0.748433 Cu\n0.618079 0.103676 0.253362 Cu\n0.615170 0.098244 0.749068 Cu\n0.612812 0.598657 0.748726 Cu\n0.357349 0.407512 0.253473 Cu\n0.363535 0.400685 0.749268 Cu\n0.371483 0.903151 0.255662 Cu\n0.362951 0.899989 0.748728 Cu\n0.862443 0.399945 0.748779 Cu\n0.862070 0.887727 0.253407 Cu\n0.862428 0.900101 0.747324 Cu\n0.128441 0.128145 0.495661 O\n0.115640 0.118535 0.990230 O\n0.133260 0.632229 0.496000 O\n0.110459 0.612938 0.989179 O\n0.631592 0.134228 0.496812 O\n0.613927 0.114604 0.993205 O\n0.633544 0.634031 0.495858 O\n0.612898 0.612648 0.991890 O\n0.131898 0.367167 0.996974 O\n0.123741 0.383859 0.506675 O\n0.129477 0.867623 0.996696 O\n0.121061 0.883788 0.506478 O\n0.636205 0.368091 0.003216 O\n0.622979 0.387142 0.504919 O\n0.628603 0.862907 0.999033 O\n0.621843 0.886293 0.506647 O\n0.380161 0.117693 0.497288 O\n0.366656 0.132722 0.993272 O\n0.384056 0.619291 0.498031 O\n0.364944 0.630448 0.991660 O\n0.880111 0.114363 0.497795 O\n0.866484 0.127187 0.991404 O\n0.881922 0.612598 0.494742 O\n0.859974 0.624572 0.991130 O\n0.387056 0.384825 0.999248 O\n0.377602 0.377105 0.509274 O\n0.383471 0.884316 0.998678 O\n0.370320 0.872083 0.507078 O\n0.885143 0.384004 0.000784 O\n0.872583 0.369901 0.505833 O\n0.877196 0.878258 0.996768 O\n0.871318 0.871575 0.507920 O\n0.084837 0.107243 0.156426 O\n0.076292 0.085205 0.637644 O\n0.074383 0.582818 0.145049 O\n0.074960 0.585056 0.635121 O\n0.571901 0.088024 0.140978 O\n0.575301 0.086735 0.636875 O\n0.587565 0.597638 0.149099 O\n0.575874 0.586307 0.637783 O\n0.435779 0.418500 0.364967 O\n0.439406 0.411645 0.860748 O\n0.439492 0.914844 0.367409 O\n0.437335 0.915954 0.860915 O\n0.939175 0.402022 0.354143 O\n0.935858 0.412293 0.860522 O\n0.937719 0.913980 0.365783 O\n0.936206 0.913467 0.858217 O\n0.326294 0.319613 0.140385 O\n0.323710 0.302233 0.638118 O\n0.331999 0.816496 0.142143 O\n0.324859 0.800301 0.636606 O\n0.833371 0.312228 0.142783 O\n0.823764 0.303721 0.637315 O\n0.818675 0.801262 0.140763 O\n0.824655 0.798662 0.635982 O\n0.196362 0.208220 0.356694 O\n0.189294 0.196508 0.860267 O\n0.190662 0.697358 0.352712 O\n0.188858 0.698691 0.861141 O\n0.694276 0.198646 0.365222 O\n0.688484 0.197540 0.863010 O\n0.695599 0.703882 0.356801 O\n0.685820 0.695472 0.860591 O\n0.464572 0.052248 0.262704 O\n0.450535 0.049936 0.748360 O\n0.463491 0.548767 0.260342 O\n0.449768 0.551987 0.748905 O\n0.966300 0.046283 0.260511 O\n0.949792 0.051802 0.747554 O\n0.934808 0.566539 0.253045 O\n0.950586 0.550746 0.748861 O\n0.178853 0.428122 0.250632 O\n0.198896 0.444942 0.748345 O\n0.205377 0.954436 0.259123 O\n0.196062 0.939168 0.748825 O\n0.690040 0.433024 0.250379 O\n0.696779 0.440913 0.749197 O\n0.701815 0.946794 0.249696 O\n0.699102 0.944413 0.750228 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-O-Sr",
"density": 5.2344048621441335,
"density_atomic": 0.07293274707836929,
"volume": 1974.4217209488347,
"volume_molar": 8.25711494663564,
"formula_full": "Ba4 Sr28 Co20 Cu12 O80",
"formula_reduced": "BaSr7Co5Cu3O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -932.80759592,
"energy_per_atom": -6.477830527222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -845.08759592,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 71.58742,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.174000Z",
"spacegroup": 1
},
{
"id": "mp-849785",
"created_at": "2022-09-04T14:46:34.470923Z",
"structure_string": "Na4 Cr4 H88 N24 Cl16 O8\n1.0\n7.146306 0.000000 0.000000\n0.000000 9.275100 0.000000\n0.000000 0.000000 22.854147\nNa Cr H N Cl O\n4 4 88 24 16 8\ndirect\n0.103079 0.093409 0.873726 Na\n0.396921 0.906591 0.373726 Na\n0.603079 0.406591 0.126274 Na\n0.896921 0.593409 0.626274 Na\n0.099076 0.903360 0.121616 Cr\n0.400924 0.096640 0.621616 Cr\n0.599076 0.596640 0.878384 Cr\n0.900924 0.403360 0.378384 Cr\n0.007768 0.630460 0.095391 H\n0.042705 0.647098 0.336027 H\n0.046689 0.835308 0.440226 H\n0.064032 0.366271 0.276934 H\n0.074317 0.494726 0.477442 H\n0.083623 0.716619 0.035598 H\n0.083809 0.089525 0.679017 H\n0.103341 0.465320 0.731716 H\n0.086564 0.107425 0.561841 H\n0.129439 0.092874 0.206518 H\n0.129494 0.227025 0.318470 H\n0.136688 0.932471 0.572324 H\n0.138620 0.265193 0.672201 H\n0.176332 0.180599 0.143745 H\n0.183027 0.560718 0.419681 H\n0.212784 0.389021 0.438410 H\n0.209925 0.774325 0.479078 H\n0.229642 0.391328 0.326123 H\n0.234283 0.652041 0.083674 H\n0.238350 0.164527 0.723208 H\n0.241787 0.025093 0.519800 H\n0.244533 0.520715 0.684394 H\n0.255467 0.479285 0.184394 H\n0.258213 0.974907 0.019800 H\n0.261650 0.835473 0.223208 H\n0.265717 0.347959 0.583674 H\n0.270358 0.608672 0.826123 H\n0.290075 0.225675 0.979078 H\n0.287216 0.610979 0.938410 H\n0.316973 0.439282 0.919681 H\n0.323668 0.819401 0.643745 H\n0.361380 0.734807 0.172201 H\n0.363312 0.067529 0.072324 H\n0.370506 0.772975 0.818470 H\n0.370561 0.907126 0.706518 H\n0.413436 0.892575 0.061841 H\n0.396659 0.534680 0.231716 H\n0.416191 0.910475 0.179017 H\n0.416377 0.283381 0.535598 H\n0.425683 0.505274 0.977442 H\n0.435968 0.633729 0.776934 H\n0.453311 0.164692 0.940226 H\n0.457295 0.352902 0.836027 H\n0.492232 0.369540 0.595391 H\n0.507768 0.869540 0.904609 H\n0.542705 0.852902 0.663973 H\n0.546689 0.664692 0.559774 H\n0.564032 0.133729 0.723066 H\n0.574317 0.005274 0.522558 H\n0.583623 0.783381 0.964402 H\n0.583809 0.410475 0.320983 H\n0.603341 0.034680 0.268284 H\n0.586564 0.392575 0.438159 H\n0.629439 0.407126 0.793482 H\n0.629494 0.272975 0.681530 H\n0.636688 0.567529 0.427676 H\n0.638620 0.234807 0.327799 H\n0.676332 0.319401 0.856255 H\n0.683027 0.939282 0.580319 H\n0.712784 0.110979 0.561590 H\n0.709925 0.725675 0.520922 H\n0.729642 0.108672 0.673877 H\n0.734283 0.847959 0.916326 H\n0.738350 0.335473 0.276792 H\n0.741787 0.474907 0.480200 H\n0.744533 0.979285 0.315606 H\n0.755467 0.020715 0.815606 H\n0.758213 0.525093 0.980200 H\n0.761650 0.664527 0.776792 H\n0.765717 0.152041 0.416326 H\n0.770358 0.891328 0.173877 H\n0.790075 0.274325 0.020922 H\n0.787216 0.889021 0.061590 H\n0.816973 0.060718 0.080319 H\n0.823668 0.680599 0.356255 H\n0.861380 0.765193 0.827799 H\n0.863312 0.432471 0.927676 H\n0.870506 0.727025 0.181530 H\n0.870561 0.592874 0.293482 H\n0.913436 0.607425 0.938159 H\n0.896659 0.965320 0.768284 H\n0.916191 0.589525 0.820983 H\n0.916377 0.216619 0.464402 H\n0.925683 0.994726 0.022558 H\n0.935968 0.866271 0.223066 H\n0.953311 0.335308 0.059774 H\n0.957295 0.147098 0.163973 H\n0.992232 0.130460 0.404609 H\n0.090876 0.105272 0.163433 N\n0.106097 0.701609 0.079772 N\n0.106208 0.336959 0.318490 N\n0.114735 0.471071 0.435400 N\n0.191858 0.163877 0.680643 N\n0.192832 0.031392 0.561961 N\n0.307168 0.968608 0.061961 N\n0.308142 0.836123 0.180643 N\n0.385265 0.528929 0.935400 N\n0.393792 0.663041 0.818490 N\n0.393903 0.298391 0.579772 N\n0.409124 0.894728 0.663433 N\n0.590876 0.394728 0.836567 N\n0.606097 0.798391 0.920228 N\n0.606208 0.163041 0.681510 N\n0.614735 0.028929 0.564600 N\n0.691858 0.336123 0.319357 N\n0.692832 0.468608 0.438039 N\n0.807168 0.531392 0.938039 N\n0.808142 0.663877 0.819357 N\n0.885265 0.971071 0.064600 N\n0.893792 0.836959 0.181510 N\n0.893903 0.201609 0.420228 N\n0.909124 0.605272 0.336567 N\n0.078520 0.979683 0.302853 Cl\n0.099222 0.389128 0.823474 Cl\n0.097748 0.807670 0.938635 Cl\n0.232412 0.663290 0.561182 Cl\n0.267588 0.336710 0.061182 Cl\n0.402252 0.192330 0.438635 Cl\n0.400778 0.610872 0.323474 Cl\n0.421480 0.020317 0.802853 Cl\n0.578520 0.520317 0.697147 Cl\n0.599222 0.110872 0.176526 Cl\n0.597748 0.692330 0.061365 Cl\n0.732412 0.836710 0.438818 Cl\n0.767588 0.163290 0.938818 Cl\n0.902252 0.307670 0.561365 Cl\n0.900778 0.889128 0.676526 Cl\n0.921480 0.479683 0.197147 Cl\n0.113740 0.489260 0.689734 O\n0.184200 0.823904 0.441587 O\n0.315800 0.176096 0.941587 O\n0.386260 0.510740 0.189734 O\n0.613740 0.010740 0.310266 O\n0.684200 0.676096 0.558413 O\n0.815800 0.323904 0.058413 O\n0.886260 0.989260 0.810266 O\n",
"nsites": 144,
"nelements": 6,
"elements": [
"Na",
"Cr",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Cr-H-N-Na-O",
"density": 1.55663340108107,
"density_atomic": 0.09505988104050514,
"volume": 1514.8346329051412,
"volume_molar": 6.335102352415061,
"formula_full": "Na4 Cr4 H88 N24 Cl16 O8",
"formula_reduced": "NaCrH22N6(Cl2O)2",
"formula_anonymous": "ABC2D4E6F22",
"energy": -732.63008519,
"energy_per_atom": -5.087708924930556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -700.65008519,
"band_gap": 3.6354,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.6459234,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.466000Z",
"spacegroup": 19
},
{
"id": "mp-1245586",
"created_at": "2022-09-04T14:46:15.282080Z",
"structure_string": "Ca54 Te18 N72\n1.0\n17.307876 -0.000002 0.000006\n-8.653940 14.989059 0.000006\n0.000004 0.000006 9.523187\nCa Te N\n54 18 72\ndirect\n0.999989 0.999999 0.750101 Ca\n0.999999 0.999989 0.250101 Ca\n0.666664 0.333325 0.807923 Ca\n0.333325 0.666664 0.307923 Ca\n0.333333 0.666661 0.830417 Ca\n0.666661 0.333333 0.330417 Ca\n0.657410 0.686988 0.861133 Ca\n0.313026 0.970428 0.861114 Ca\n0.029580 0.342589 0.861134 Ca\n0.686988 0.657410 0.361133 Ca\n0.970428 0.313026 0.361114 Ca\n0.342589 0.029580 0.361134 Ca\n0.682707 0.028918 0.739008 Ca\n0.971094 0.653776 0.739266 Ca\n0.346214 0.317304 0.739122 Ca\n0.028918 0.682707 0.239008 Ca\n0.653776 0.971094 0.239266 Ca\n0.317304 0.346214 0.239122 Ca\n0.765225 0.854633 0.565537 Ca\n0.145359 0.910578 0.565519 Ca\n0.089423 0.234784 0.565522 Ca\n0.854633 0.765225 0.065537 Ca\n0.910578 0.145359 0.065519 Ca\n0.234784 0.089423 0.065522 Ca\n0.776010 0.923497 0.913266 Ca\n0.076529 0.852555 0.913260 Ca\n0.147465 0.223973 0.913269 Ca\n0.923497 0.776010 0.413266 Ca\n0.852555 0.076529 0.413260 Ca\n0.223973 0.147465 0.413269 Ca\n0.823124 0.257427 0.665260 Ca\n0.742579 0.565692 0.665265 Ca\n0.434305 0.176889 0.665272 Ca\n0.257427 0.823124 0.165260 Ca\n0.565692 0.742579 0.165265 Ca\n0.176889 0.434305 0.165272 Ca\n0.479013 0.599731 0.639398 Ca\n0.400274 0.879273 0.639403 Ca\n0.120720 0.520982 0.639411 Ca\n0.599731 0.479013 0.139398 Ca\n0.879273 0.400274 0.139403 Ca\n0.520982 0.120720 0.139411 Ca\n0.480712 0.901969 0.978672 Ca\n0.098052 0.578717 0.978687 Ca\n0.421273 0.519313 0.978669 Ca\n0.901969 0.480712 0.478672 Ca\n0.578717 0.098052 0.478687 Ca\n0.519313 0.421273 0.478669 Ca\n0.739032 0.192382 0.996078 Ca\n0.807584 0.546625 0.996075 Ca\n0.453361 0.260968 0.996079 Ca\n0.192382 0.739032 0.496078 Ca\n0.546625 0.807584 0.496075 Ca\n0.260968 0.453361 0.496079 Ca\n0.895979 0.121419 0.726910 Te\n0.878588 0.774555 0.726911 Te\n0.225440 0.104028 0.726915 Te\n0.121419 0.895979 0.226910 Te\n0.774555 0.878588 0.226911 Te\n0.104028 0.225440 0.226915 Te\n0.889916 0.444687 0.819393 Te\n0.555309 0.445222 0.819380 Te\n0.554769 0.110087 0.819391 Te\n0.444687 0.889916 0.319393 Te\n0.445222 0.555309 0.319380 Te\n0.110087 0.554769 0.319391 Te\n0.558147 0.791522 0.824493 Te\n0.208474 0.766623 0.824554 Te\n0.233377 0.441840 0.824530 Te\n0.791522 0.558147 0.324493 Te\n0.766623 0.208474 0.324554 Te\n0.441840 0.233377 0.324530 Te\n0.995053 0.126008 0.831597 N\n0.873969 0.869043 0.831550 N\n0.130942 0.004951 0.831596 N\n0.126008 0.995053 0.331597 N\n0.869043 0.873969 0.331550 N\n0.004951 0.130942 0.331596 N\n0.629743 0.906733 0.916011 N\n0.093300 0.723051 0.916186 N\n0.276967 0.370244 0.916099 N\n0.906733 0.629743 0.416011 N\n0.723051 0.093300 0.416186 N\n0.370244 0.276967 0.416099 N\n0.935080 0.209687 0.575170 N\n0.790338 0.725384 0.575154 N\n0.274603 0.064928 0.575178 N\n0.209687 0.935080 0.075170 N\n0.725384 0.790338 0.075154 N\n0.064928 0.274603 0.075178 N\n0.658026 0.160554 0.693057 N\n0.839467 0.497489 0.693049 N\n0.502510 0.341979 0.693039 N\n0.160554 0.658026 0.193057 N\n0.497489 0.839467 0.193049 N\n0.341979 0.502510 0.193039 N\n0.795459 0.334182 0.902054 N\n0.665816 0.461271 0.902014 N\n0.538707 0.204539 0.902017 N\n0.334182 0.795459 0.402054 N\n0.461271 0.665816 0.402014 N\n0.204539 0.538707 0.402017 N\n0.626864 0.770001 0.680624 N\n0.229964 0.856841 0.680658 N\n0.143151 0.373132 0.680642 N\n0.770001 0.626864 0.180624 N\n0.856841 0.229964 0.180658 N\n0.373132 0.143151 0.180642 N\n0.587472 0.057427 0.973295 N\n0.942594 0.530097 0.973239 N\n0.469930 0.412516 0.973261 N\n0.057427 0.587472 0.473295 N\n0.530097 0.942594 0.473239 N\n0.412516 0.469930 0.473261 N\n0.969465 0.413579 0.719983 N\n0.586417 0.555883 0.719955 N\n0.444131 0.030534 0.719935 N\n0.413579 0.969465 0.219983 N\n0.555883 0.586417 0.219955 N\n0.030534 0.444131 0.219935 N\n0.823196 0.146396 0.855451 N\n0.853594 0.676799 0.855484 N\n0.323198 0.176800 0.855466 N\n0.146396 0.823196 0.355451 N\n0.676799 0.853594 0.355484 N\n0.176800 0.323198 0.355466 N\n0.513695 0.680641 0.934509 N\n0.319378 0.833069 0.934502 N\n0.166945 0.486300 0.934513 N\n0.680641 0.513695 0.434509 N\n0.833069 0.319378 0.434502 N\n0.486300 0.166945 0.434513 N\n0.814514 0.001714 0.651908 N\n0.998300 0.812789 0.651952 N\n0.187204 0.185499 0.651928 N\n0.001714 0.814514 0.151908 N\n0.812789 0.998300 0.151952 N\n0.185499 0.187204 0.151928 N\n0.458565 0.794808 0.735884 N\n0.205145 0.663726 0.735973 N\n0.336267 0.541423 0.735935 N\n0.794808 0.458565 0.235884 N\n0.663726 0.205145 0.235973 N\n0.541423 0.336267 0.235935 N\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Ca",
"Te",
"N"
],
"chemical_system": "Ca-N-Te",
"density": 3.6761722460343584,
"density_atomic": 0.0582857064320895,
"volume": 2470.5885681900227,
"volume_molar": 10.33210563728276,
"formula_full": "Ca54 Te18 N72",
"formula_reduced": "Ca3TeN4",
"formula_anonymous": "AB3C4",
"energy": -846.60123988,
"energy_per_atom": -5.879175276944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -820.60923988,
"band_gap": 1.5167000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.313000Z",
"spacegroup": 159
},
{
"id": "mp-686281",
"created_at": "2022-09-04T14:46:24.013605Z",
"structure_string": "Na48 Tb24 O72\n1.0\n7.344010 -0.113428 -0.955792\n-3.834241 6.065448 -0.920272\n-2.385578 -3.847104 41.073380\nTb Na O\n24 48 72\ndirect\n0.064978 0.934481 0.874243 Tb\n0.067330 0.934277 0.707892 Tb\n0.067990 0.933217 0.541881 Tb\n0.068025 0.929393 0.375082 Tb\n0.100420 0.953958 0.208078 Tb\n0.050599 0.894316 0.041971 Tb\n0.424695 0.555563 0.875260 Tb\n0.430749 0.562835 0.707575 Tb\n0.211446 0.729564 0.123173 Tb\n0.436114 0.568217 0.542079 Tb\n0.576951 0.420774 0.957957 Tb\n0.433731 0.569455 0.375715 Tb\n0.566269 0.430545 0.790952 Tb\n0.423049 0.579226 0.208709 Tb\n0.563886 0.431783 0.624588 Tb\n0.569251 0.437165 0.459091 Tb\n0.575305 0.444437 0.291407 Tb\n0.899580 0.046042 0.958588 Tb\n0.931975 0.070607 0.791585 Tb\n0.932010 0.066783 0.624786 Tb\n0.788554 0.270436 0.043494 Tb\n0.932670 0.065723 0.458774 Tb\n0.935022 0.065519 0.292424 Tb\n0.949401 0.105684 0.124696 Tb\n-0.002947 0.498016 0.832799 Na\n0.279247 0.796274 0.958184 Na\n0.997007 0.497753 0.665998 Na\n0.253082 0.748494 0.791386 Na\n0.002993 0.502247 0.500669 Na\n0.137633 0.368767 0.918097 Na\n0.498584 0.995218 0.914040 Na\n0.249736 0.742952 0.624194 Na\n0.002947 0.501984 0.333867 Na\n0.134018 0.363688 0.749246 Na\n0.253187 0.746883 0.458729 Na\n0.946494 0.469596 0.168918 Na\n0.137665 0.360161 0.582589 Na\n0.246933 0.745773 0.292104 Na\n0.609727 0.804617 0.000507 Na\n0.053506 0.530404 0.997749 Na\n0.134124 0.362466 0.416240 Na\n0.360198 0.129245 0.832753 Na\n0.635086 0.863978 0.833537 Na\n0.133116 0.363298 0.249515 Na\n0.356358 0.126700 0.665555 Na\n0.636111 0.865568 0.666356 Na\n0.230956 0.362751 0.083311 Na\n0.363889 0.134432 0.500311 Na\n0.643642 0.873300 0.501111 Na\n0.866884 0.636702 0.917152 Na\n0.364914 0.136022 0.333130 Na\n0.639802 0.870755 0.333914 Na\n0.408562 0.583853 0.040958 Na\n0.503886 0.003369 0.750097 Na\n0.865876 0.637534 0.750426 Na\n0.390273 0.195383 0.166159 Na\n0.661510 0.828489 0.164729 Na\n0.753067 0.254227 0.874563 Na\n0.500000 0.000000 0.583333 Na\n0.862335 0.639839 0.584078 Na\n0.338490 0.171511 0.001938 Na\n0.746813 0.253117 0.707937 Na\n0.496114 -0.003369 0.416570 Na\n0.865982 0.636312 0.417421 Na\n0.591438 0.416147 0.125709 Na\n0.750264 0.257048 0.542473 Na\n0.501416 0.004782 0.252627 Na\n0.862367 0.631233 0.248569 Na\n0.746918 0.251506 0.375281 Na\n0.500000 0.000000 0.083333 Na\n0.769044 0.637249 0.083356 Na\n0.720753 0.203726 0.208482 Na\n0.142311 0.652213 0.894208 O\n0.148248 0.652629 0.726439 O\n0.353235 0.847079 0.854904 O\n0.053855 0.211128 0.853847 O\n0.135502 0.641805 0.561233 O\n0.351438 0.846690 0.689757 O\n0.282041 0.422804 0.976989 O\n0.054974 0.207744 0.687180 O\n0.139037 0.645815 0.394964 O\n0.361021 0.855250 0.522222 O\n0.293902 0.439380 0.811753 O\n0.198290 0.052197 0.938481 O\n0.058188 0.207297 0.520752 O\n0.157175 0.662812 0.226705 O\n0.361535 0.855618 0.355442 O\n0.295247 0.440830 0.645190 O\n0.551948 0.697321 0.937209 O\n0.201199 0.055864 0.770923 O\n0.057231 0.206447 0.353946 O\n0.109894 0.628368 0.061709 O\n0.355742 0.859028 0.188383 O\n0.294711 0.443281 0.478128 O\n0.440866 0.281093 0.895811 O\n0.555305 0.705768 0.770561 O\n0.201618 0.052699 0.604278 O\n0.062080 0.218461 0.186936 O\n0.791087 0.941482 0.895575 O\n0.392830 0.915640 0.021267 O\n0.297496 0.447230 0.311941 O\n0.441844 0.290562 0.729044 O\n0.553521 0.705911 0.603876 O\n0.206505 0.056594 0.438368 O\n0.022548 0.186487 0.020684 O\n0.793495 0.943406 0.728299 O\n0.290150 0.465901 0.145423 O\n0.446479 0.294089 0.562790 O\n0.558156 0.709438 0.437623 O\n0.702504 0.552770 0.854725 O\n0.208913 0.058518 0.271092 O\n0.937920 0.781539 0.979731 O\n0.798382 0.947301 0.562388 O\n0.444695 0.294232 0.396106 O\n0.559134 0.718907 0.270856 O\n0.705289 0.556719 0.688539 O\n0.644258 0.140972 0.978284 O\n0.187384 0.025341 0.104276 O\n0.942769 0.793553 0.812720 O\n0.798801 0.944136 0.395744 O\n0.448052 0.302679 0.229458 O\n0.549459 0.741097 0.105199 O\n0.704753 0.559170 0.521477 O\n0.638465 0.144382 0.811225 O\n0.842824 0.337188 0.939962 O\n0.941812 0.792703 0.645915 O\n0.801710 0.947803 0.228186 O\n0.450541 0.258903 0.061467 O\n0.706098 0.560620 0.354913 O\n0.638979 0.144750 0.644444 O\n0.860963 0.354185 0.771702 O\n0.945026 0.792256 0.479487 O\n0.812616 0.974659 0.062390 O\n0.717959 0.577196 0.189678 O\n0.648562 0.153310 0.476910 O\n0.864498 0.358195 0.605434 O\n0.946145 0.788872 0.312819 O\n0.709850 0.534099 0.021244 O\n0.646765 0.152921 0.311762 O\n0.851752 0.347371 0.440228 O\n0.977452 0.813513 0.145983 O\n0.607170 0.084360 0.145399 O\n0.857689 0.347787 0.272458 O\n0.890106 0.371632 0.104958 O\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Tb",
"Na",
"O"
],
"chemical_system": "Na-O-Tb",
"density": 5.734614215746832,
"density_atomic": 0.08193174916153471,
"volume": 1757.5604264970955,
"volume_molar": 7.350191862896628,
"formula_full": "Na48 Tb24 O72",
"formula_reduced": "Na2TbO3",
"formula_anonymous": "AB2C3",
"energy": -853.91240468,
"energy_per_atom": -5.929947254722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -804.44840468,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.3118092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.709000Z",
"spacegroup": 2
},
{
"id": "mp-1076492",
"created_at": "2022-09-04T14:46:24.257066Z",
"structure_string": "La24 Sm8 Co28 Ag4 O80\n1.0\n0.004316 -0.007451 10.823992\n11.466474 0.006706 0.005732\n-5.726020 15.939615 -5.425231\nLa Sm Co Ag O\n24 8 28 4 80\ndirect\n0.308285 0.063411 0.612151 La\n0.308105 0.563275 0.613894 La\n0.806167 0.067638 0.610594 La\n0.809387 0.566284 0.614734 La\n0.196926 0.432890 0.388216 La\n0.191648 0.435677 0.886220 La\n0.193609 0.933649 0.385599 La\n0.697920 0.434102 0.389413 La\n0.697182 0.934222 0.387502 La\n0.694354 0.934875 0.889972 La\n0.057783 0.295765 0.112185 La\n0.057605 0.296829 0.611899 La\n0.059031 0.800777 0.614610 La\n0.557176 0.295189 0.111900 La\n0.557464 0.296520 0.612970 La\n0.557692 0.796370 0.112974 La\n0.557520 0.794862 0.611984 La\n0.445679 0.204518 0.386367 La\n0.444394 0.200745 0.887496 La\n0.445975 0.704442 0.385566 La\n0.442222 0.700523 0.887555 La\n0.943431 0.201486 0.385049 La\n0.944043 0.205363 0.889438 La\n0.944162 0.700595 0.386172 La\n0.300116 0.066749 0.108568 Sm\n0.300120 0.565652 0.107385 Sm\n0.805184 0.066716 0.111077 Sm\n0.805465 0.564111 0.109211 Sm\n0.193079 0.936990 0.891327 Sm\n0.695109 0.433615 0.891595 Sm\n0.057030 0.791446 0.109101 Sm\n0.944952 0.707717 0.890485 Sm\n0.006538 0.000284 0.002275 Co\n0.007571 0.000359 0.502408 Co\n0.003494 0.501247 0.998795 Co\n0.004029 0.498567 0.495452 Co\n0.508599 0.001864 0.006525 Co\n0.503728 0.998705 0.497108 Co\n0.509132 0.501465 0.005029 Co\n0.505200 0.500283 0.498619 Co\n0.256269 0.251480 0.001647 Co\n0.253970 0.246325 0.495061 Co\n0.259023 0.755386 0.006735 Co\n0.253413 0.746798 0.495543 Co\n0.757134 0.252347 0.003445 Co\n0.754687 0.250524 0.499986 Co\n0.757293 0.748453 0.998813 Co\n0.755762 0.750119 0.500259 Co\n0.107218 0.092955 0.246216 Co\n0.103753 0.099053 0.752426 Co\n0.106126 0.595035 0.246630 Co\n0.599627 0.095118 0.247827 Co\n0.613379 0.099190 0.751319 Co\n0.606255 0.594080 0.247606 Co\n0.620579 0.596178 0.752713 Co\n0.357650 0.405466 0.247368 Co\n0.358179 0.906276 0.246913 Co\n0.856596 0.402977 0.247235 Co\n0.857711 0.407732 0.752912 Co\n0.866130 0.905877 0.752240 Co\n0.119188 0.619602 0.751984 Ag\n0.371283 0.382144 0.751044 Ag\n0.365220 0.881859 0.751127 Ag\n0.868829 0.884284 0.247141 Ag\n0.120406 0.116713 0.481099 O\n0.120983 0.116357 0.983745 O\n0.116817 0.612835 0.472612 O\n0.116960 0.626200 0.986024 O\n0.620357 0.118464 0.484062 O\n0.622311 0.123617 0.988238 O\n0.621590 0.620050 0.484829 O\n0.623798 0.615559 0.983179 O\n0.137704 0.384534 0.018754 O\n0.133827 0.375899 0.508951 O\n0.138832 0.885946 0.022336 O\n0.139793 0.880937 0.519842 O\n0.643651 0.385626 0.022995 O\n0.634631 0.380868 0.514634 O\n0.645854 0.885080 0.024376 O\n0.634631 0.879493 0.513781 O\n0.369687 0.111653 0.478077 O\n0.367457 0.111799 0.985996 O\n0.370717 0.611834 0.476794 O\n0.372212 0.615556 0.991780 O\n0.871275 0.116436 0.486383 O\n0.870927 0.114725 0.987642 O\n0.869175 0.616184 0.480962 O\n0.865477 0.608195 0.973198 O\n0.389933 0.390084 0.024192 O\n0.384426 0.383461 0.510630 O\n0.391494 0.895248 0.030511 O\n0.385302 0.883286 0.511007 O\n0.884123 0.389911 0.017296 O\n0.884233 0.385203 0.513793 O\n0.890715 0.885761 0.018468 O\n0.886866 0.884573 0.518631 O\n0.097777 0.110751 0.138610 O\n0.087663 0.105728 0.640362 O\n0.094855 0.609602 0.138106 O\n0.085279 0.603965 0.623259 O\n0.602572 0.111146 0.142347 O\n0.589588 0.107870 0.638487 O\n0.603895 0.608996 0.141245 O\n0.590276 0.606815 0.638541 O\n0.449892 0.391865 0.357341 O\n0.467655 0.395728 0.878244 O\n0.445983 0.891603 0.358006 O\n0.462739 0.895792 0.879053 O\n0.942795 0.390884 0.358026 O\n0.950003 0.389403 0.862151 O\n0.955969 0.894553 0.375074 O\n0.957343 0.890980 0.863014 O\n0.338102 0.276921 0.139855 O\n0.334027 0.271041 0.622469 O\n0.335428 0.774468 0.140378 O\n0.336441 0.767935 0.623514 O\n0.841745 0.277923 0.139136 O\n0.832159 0.284336 0.640032 O\n0.849500 0.762496 0.123684 O\n0.837089 0.780592 0.640256 O\n0.200500 0.214583 0.357497 O\n0.200832 0.220627 0.863119 O\n0.196293 0.719079 0.356394 O\n0.212673 0.736075 0.879740 O\n0.695033 0.216774 0.358916 O\n0.704024 0.222267 0.863362 O\n0.693193 0.717551 0.358904 O\n0.710009 0.724829 0.862623 O\n0.408803 0.074013 0.243943 O\n0.428070 0.088196 0.750683 O\n0.415417 0.568805 0.242281 O\n0.433068 0.590617 0.751469 O\n0.921067 0.090432 0.245277 O\n0.913753 0.075755 0.750647 O\n0.917335 0.566089 0.243300 O\n0.885962 0.580169 0.755604 O\n0.170640 0.431171 0.249160 O\n0.135719 0.409585 0.749377 O\n0.166887 0.925020 0.243435 O\n0.141067 0.932329 0.756597 O\n0.670403 0.430415 0.250391 O\n0.668294 0.425688 0.755651 O\n0.638937 0.928788 0.250646 O\n0.676705 0.932627 0.751365 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Co",
"Ag",
"O"
],
"chemical_system": "Ag-Co-La-O-Sm",
"density": 6.629651946885747,
"density_atomic": 0.07279103447097618,
"volume": 1978.2656071115025,
"volume_molar": 8.27319024075856,
"formula_full": "La24 Sm8 Co28 Ag4 O80",
"formula_reduced": "La6Sm2Co7AgO20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1135.3028894400002,
"energy_per_atom": -7.8840478433333345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1034.47888944,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.010907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.944000Z",
"spacegroup": 1
},
{
"id": "mp-559145",
"created_at": "2022-09-04T14:47:02.052494Z",
"structure_string": "Al24 P24 O96\n1.0\n6.932818 -12.007993 0.000000\n6.932818 12.007993 0.000000\n0.000000 0.000000 20.197266\nAl P O\n24 24 96\ndirect\n0.563076 0.668172 0.326827 Al\n0.996568 0.227501 0.576068 Al\n0.230933 0.003432 0.576068 Al\n0.563076 0.894904 0.173173 Al\n0.996568 0.769067 0.923932 Al\n0.105096 0.436924 0.326827 Al\n0.668172 0.563076 0.826827 Al\n0.230933 0.227501 0.923932 Al\n0.227501 0.996568 0.076068 Al\n0.772499 0.769067 0.576068 Al\n0.772499 0.003432 0.923932 Al\n0.894904 0.331828 0.826827 Al\n0.668172 0.105096 0.673173 Al\n0.331828 0.436924 0.173173 Al\n0.436924 0.331828 0.673173 Al\n0.331828 0.894904 0.326827 Al\n0.894904 0.563076 0.673173 Al\n0.003432 0.772499 0.423932 Al\n0.436924 0.105096 0.826827 Al\n0.105096 0.668172 0.173173 Al\n0.769067 0.996568 0.423932 Al\n0.003432 0.230933 0.076068 Al\n0.769067 0.772499 0.076068 Al\n0.227501 0.230933 0.423932 Al\n0.003749 0.230831 0.920551 P\n0.104178 0.439506 0.170107 P\n0.996251 0.769169 0.079449 P\n0.895822 0.335328 0.670107 P\n0.335328 0.895822 0.170107 P\n0.772918 0.003749 0.079449 P\n0.769169 0.772918 0.920551 P\n0.439506 0.335328 0.829893 P\n0.769169 0.996251 0.579449 P\n0.230831 0.003749 0.420551 P\n0.895822 0.560494 0.829893 P\n0.230831 0.227082 0.079449 P\n0.560494 0.895822 0.329893 P\n0.227082 0.996251 0.920551 P\n0.772918 0.769169 0.420551 P\n0.664672 0.560494 0.670107 P\n0.227082 0.230831 0.579449 P\n0.560494 0.664672 0.170107 P\n0.335328 0.439506 0.329893 P\n0.003749 0.772918 0.579449 P\n0.439506 0.104178 0.670107 P\n0.104178 0.664672 0.329893 P\n0.996251 0.227082 0.420551 P\n0.664672 0.104178 0.829893 P\n0.308752 0.322361 0.125499 O\n0.677639 0.691248 0.374501 O\n0.459023 0.906509 0.348355 O\n0.910710 0.801731 0.589296 O\n0.308752 0.986391 0.374501 O\n0.240010 0.124393 0.096864 O\n0.691248 0.677639 0.874501 O\n0.004234 0.267208 0.992722 O\n0.593762 0.665189 0.242912 O\n0.540977 0.093491 0.651645 O\n0.322361 0.013609 0.874501 O\n0.737027 0.732792 0.492722 O\n0.691248 0.013609 0.625499 O\n0.406238 0.071427 0.742912 O\n0.459023 0.552513 0.151645 O\n0.757479 0.531901 0.658537 O\n0.093491 0.552513 0.348355 O\n0.240010 0.115617 0.403136 O\n0.242521 0.774422 0.158537 O\n0.317921 0.342212 0.374046 O\n0.342212 0.317921 0.874046 O\n0.540977 0.447487 0.848355 O\n0.262973 0.267208 0.507278 O\n0.267208 0.004234 0.492722 O\n0.891021 0.801731 0.910704 O\n0.986391 0.677639 0.625499 O\n0.013609 0.322361 0.374501 O\n0.013609 0.691248 0.125499 O\n0.108979 0.910710 0.410704 O\n0.910710 0.108979 0.910704 O\n0.093491 0.540977 0.151645 O\n0.657788 0.975710 0.374046 O\n0.875607 0.115617 0.096864 O\n0.682079 0.024290 0.874046 O\n0.665189 0.071427 0.757088 O\n0.225578 0.757479 0.341463 O\n0.322361 0.308752 0.625499 O\n0.267208 0.262973 0.007278 O\n0.242521 0.468099 0.341463 O\n0.531901 0.774422 0.341463 O\n0.198270 0.108979 0.589296 O\n0.665189 0.593762 0.742912 O\n0.884383 0.124393 0.403136 O\n0.759990 0.884383 0.596864 O\n0.089290 0.891021 0.089296 O\n0.089290 0.198270 0.410704 O\n0.995766 0.262973 0.492722 O\n0.342212 0.024290 0.625954 O\n0.198270 0.089290 0.910704 O\n0.884383 0.759990 0.096864 O\n0.906509 0.447487 0.651645 O\n0.801731 0.891021 0.410704 O\n0.225578 0.468099 0.158537 O\n0.447487 0.540977 0.348355 O\n0.334811 0.406238 0.257088 O\n0.732792 0.737027 0.992722 O\n0.334811 0.928573 0.242912 O\n0.975710 0.317921 0.625954 O\n0.552513 0.459023 0.651645 O\n0.677639 0.986391 0.125499 O\n0.406238 0.334811 0.757088 O\n0.004234 0.737027 0.507278 O\n0.986391 0.308752 0.874501 O\n0.801731 0.910710 0.089296 O\n0.875607 0.759990 0.403136 O\n0.891021 0.089290 0.589296 O\n0.468099 0.225578 0.658537 O\n0.593762 0.928573 0.257088 O\n0.115617 0.240010 0.903136 O\n0.757479 0.225578 0.841463 O\n0.928573 0.593762 0.757088 O\n0.108979 0.198270 0.089296 O\n0.071427 0.665189 0.257088 O\n0.262973 0.995766 0.992722 O\n0.447487 0.906509 0.151645 O\n0.124393 0.884383 0.903136 O\n0.024290 0.342212 0.125954 O\n0.071427 0.406238 0.242912 O\n0.995766 0.732792 0.007278 O\n0.906509 0.459023 0.848355 O\n0.124393 0.240010 0.596864 O\n0.115617 0.875607 0.596864 O\n0.975710 0.657788 0.874046 O\n0.317921 0.975710 0.125954 O\n0.774422 0.242521 0.658537 O\n0.732792 0.995766 0.507278 O\n0.657788 0.682079 0.125954 O\n0.737027 0.004234 0.007278 O\n0.024290 0.682079 0.374046 O\n0.682079 0.657788 0.625954 O\n0.774422 0.531901 0.841463 O\n0.531901 0.757479 0.158537 O\n0.552513 0.093491 0.848355 O\n0.759990 0.875607 0.903136 O\n0.928573 0.334811 0.742912 O\n0.468099 0.242521 0.841463 O\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.4452722605767314,
"density_atomic": 0.042821284036228646,
"volume": 3362.8136857869517,
"volume_molar": 14.063428726016276,
"formula_full": "Al24 P24 O96",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -1142.35971053,
"energy_per_atom": -7.933053545347223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1076.40771053,
"band_gap": 5.662,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002884,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.388000Z",
"spacegroup": 163
},
{
"id": "mp-1196660",
"created_at": "2022-09-04T14:46:59.945906Z",
"structure_string": "B40 H32 N8 O64\n1.0\n7.715455 0.000000 0.000000\n0.000000 12.113388 0.000000\n0.000000 0.000000 14.970566\nB H N O\n40 32 8 64\ndirect\n0.051869 0.278902 0.370847 B\n0.551869 0.221098 0.629153 B\n0.948131 0.778902 0.129153 B\n0.448131 0.721098 0.870847 B\n0.948131 0.721098 0.629153 B\n0.448131 0.778902 0.370847 B\n0.051869 0.221098 0.870847 B\n0.551869 0.278902 0.129153 B\n0.911337 0.100512 0.417754 B\n0.411337 0.399488 0.582246 B\n0.088663 0.600512 0.082246 B\n0.588663 0.899488 0.917754 B\n0.088663 0.899488 0.582246 B\n0.588663 0.600512 0.417754 B\n0.911337 0.399488 0.917754 B\n0.411337 0.100512 0.082246 B\n0.989460 0.478638 0.346685 B\n0.489460 0.021362 0.653315 B\n0.010540 0.978638 0.153315 B\n0.510540 0.521362 0.846685 B\n0.010540 0.521362 0.653315 B\n0.510540 0.978638 0.346685 B\n0.989460 0.021362 0.846685 B\n0.489460 0.478638 0.153315 B\n0.201630 0.429028 0.455339 B\n0.701630 0.070972 0.544661 B\n0.798370 0.929028 0.044661 B\n0.298370 0.570972 0.955339 B\n0.798370 0.570972 0.544661 B\n0.298370 0.929028 0.455339 B\n0.201630 0.070972 0.955339 B\n0.701630 0.429028 0.044661 B\n0.074215 0.105851 0.283195 B\n0.574215 0.394149 0.716805 B\n0.925785 0.605851 0.216805 B\n0.425785 0.894149 0.783195 B\n0.925785 0.894149 0.716805 B\n0.425785 0.605851 0.283195 B\n0.074215 0.394149 0.783195 B\n0.574215 0.105851 0.216805 B\n0.635087 0.352023 0.339953 H\n0.135087 0.147977 0.660047 H\n0.364913 0.852023 0.160047 H\n0.864913 0.647977 0.839953 H\n0.364913 0.647977 0.660047 H\n0.864913 0.852023 0.339953 H\n0.635087 0.147977 0.839953 H\n0.135087 0.352023 0.160047 H\n0.513936 0.238364 0.339688 H\n0.013936 0.261636 0.660312 H\n0.486064 0.738364 0.160312 H\n0.986064 0.761636 0.839688 H\n0.486064 0.761636 0.660312 H\n0.986064 0.738364 0.339688 H\n0.513936 0.261636 0.839688 H\n0.013936 0.238364 0.160312 H\n0.481208 0.331987 0.419297 H\n0.981208 0.168013 0.580703 H\n0.518792 0.831987 0.080703 H\n0.018792 0.668013 0.919297 H\n0.518792 0.668013 0.580703 H\n0.018792 0.831987 0.419297 H\n0.481208 0.168013 0.919297 H\n0.981208 0.331987 0.080703 H\n0.665780 0.257395 0.419504 H\n0.165780 0.242605 0.580496 H\n0.334220 0.757395 0.080496 H\n0.834220 0.742605 0.919504 H\n0.334220 0.742605 0.580496 H\n0.834220 0.757395 0.419504 H\n0.665780 0.242605 0.919504 H\n0.165780 0.257395 0.080496 H\n0.573315 0.295511 0.380160 N\n0.073315 0.204489 0.619840 N\n0.426685 0.795511 0.119840 N\n0.926685 0.704489 0.880160 N\n0.426685 0.704489 0.619840 N\n0.926685 0.795511 0.380160 N\n0.573315 0.204489 0.880160 N\n0.073315 0.295511 0.119840 N\n0.814166 0.037788 0.477182 O\n0.314166 0.462212 0.522818 O\n0.185834 0.537788 0.022818 O\n0.685834 0.962212 0.977182 O\n0.185834 0.962212 0.522818 O\n0.685834 0.537788 0.477182 O\n0.814166 0.462212 0.977182 O\n0.314166 0.037788 0.022818 O\n0.928201 0.212091 0.425437 O\n0.428201 0.287909 0.574563 O\n0.071799 0.712091 0.074563 O\n0.571799 0.787909 0.925437 O\n0.071799 0.787909 0.574563 O\n0.571799 0.712091 0.425437 O\n0.928201 0.287909 0.925437 O\n0.428201 0.212091 0.074563 O\n0.128806 0.210592 0.299668 O\n0.628806 0.289408 0.700332 O\n0.871194 0.710592 0.200332 O\n0.371194 0.789408 0.799668 O\n0.871194 0.789408 0.700332 O\n0.371194 0.710592 0.299668 O\n0.128806 0.289408 0.799668 O\n0.628806 0.210592 0.200332 O\n0.955756 0.371379 0.327977 O\n0.455756 0.128621 0.672023 O\n0.044244 0.871379 0.172023 O\n0.544244 0.628621 0.827977 O\n0.044244 0.628621 0.672023 O\n0.544244 0.871379 0.327977 O\n0.955756 0.128621 0.827977 O\n0.455756 0.371379 0.172023 O\n0.188660 0.321153 0.430793 O\n0.688660 0.178847 0.569207 O\n0.811340 0.821153 0.069207 O\n0.311340 0.678847 0.930793 O\n0.811340 0.678847 0.569207 O\n0.311340 0.821153 0.430793 O\n0.188660 0.178847 0.930793 O\n0.688660 0.321153 0.069207 O\n0.593375 0.064781 0.301972 O\n0.093375 0.435219 0.698028 O\n0.406625 0.564781 0.198028 O\n0.906625 0.935219 0.801972 O\n0.406625 0.935219 0.698028 O\n0.906625 0.564781 0.301972 O\n0.593375 0.435219 0.801972 O\n0.093375 0.064781 0.198028 O\n0.988631 0.042806 0.347730 O\n0.488631 0.457194 0.652270 O\n0.011369 0.542806 0.152270 O\n0.511369 0.957194 0.847730 O\n0.011369 0.957194 0.652270 O\n0.511369 0.542806 0.347730 O\n0.988631 0.457194 0.847730 O\n0.488631 0.042806 0.152270 O\n0.393537 0.011025 0.412705 O\n0.893537 0.488975 0.587295 O\n0.606463 0.511025 0.087295 O\n0.106463 0.988975 0.912705 O\n0.606463 0.988975 0.587295 O\n0.106463 0.511025 0.412705 O\n0.393537 0.488975 0.912705 O\n0.893537 0.011025 0.087295 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"B",
"H",
"N",
"O"
],
"chemical_system": "B-H-N-O",
"density": 1.8997487575858045,
"density_atomic": 0.10291936572210937,
"volume": 1399.1535897025606,
"volume_molar": 5.85131934864452,
"formula_full": "B40 H32 N8 O64",
"formula_reduced": "B5H4NO8",
"formula_anonymous": "AB4C5D8",
"energy": -1074.77988454,
"energy_per_atom": -7.463749198194445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1027.92388454,
"band_gap": 5.7298,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.191000Z",
"spacegroup": 61
},
{
"id": "mp-600072",
"created_at": "2022-09-04T14:46:54.097160Z",
"structure_string": "Si48 O96\n1.0\n18.581735 0.000000 0.000000\n0.000000 18.581735 0.000000\n0.000000 0.000000 9.391740\nSi O\n48 96\ndirect\n0.304706 0.315746 0.337261 Si\n0.815746 0.195294 0.337261 Si\n0.184254 0.804706 0.337261 Si\n0.195294 0.815746 0.662739 Si\n0.804706 0.184254 0.662739 Si\n0.695294 0.684254 0.337261 Si\n0.315746 0.304706 0.662739 Si\n0.684254 0.695294 0.662739 Si\n0.195294 0.184254 0.662739 Si\n0.684254 0.304706 0.662739 Si\n0.315746 0.695294 0.662739 Si\n0.304706 0.684254 0.337261 Si\n0.695294 0.315746 0.337261 Si\n0.804706 0.815746 0.662739 Si\n0.184254 0.195294 0.337261 Si\n0.815746 0.804706 0.337261 Si\n0.415762 0.203279 0.839452 Si\n0.703279 0.084238 0.839452 Si\n0.296721 0.915762 0.839452 Si\n0.084238 0.703279 0.160548 Si\n0.915762 0.296721 0.160548 Si\n0.584238 0.796721 0.839452 Si\n0.203279 0.415762 0.160548 Si\n0.796721 0.584238 0.160548 Si\n0.084238 0.296721 0.160548 Si\n0.796721 0.415762 0.160548 Si\n0.203279 0.584238 0.160548 Si\n0.415762 0.796721 0.839452 Si\n0.584238 0.203279 0.839452 Si\n0.915762 0.703279 0.160548 Si\n0.296721 0.084238 0.839452 Si\n0.703279 0.915762 0.839452 Si\n0.584106 0.314600 0.087283 Si\n0.814600 0.915894 0.087283 Si\n0.185400 0.084106 0.087283 Si\n0.915894 0.814600 0.912717 Si\n0.084106 0.185400 0.912717 Si\n0.415894 0.685400 0.087283 Si\n0.314600 0.584106 0.912717 Si\n0.685400 0.415894 0.912717 Si\n0.915894 0.185400 0.912717 Si\n0.685400 0.584106 0.912717 Si\n0.314600 0.415894 0.912717 Si\n0.584106 0.685400 0.087283 Si\n0.415894 0.314600 0.087283 Si\n0.084106 0.814600 0.912717 Si\n0.185400 0.915894 0.087283 Si\n0.814600 0.084106 0.087283 Si\n0.382326 0.382326 0.000000 O\n0.882326 0.117674 0.000000 O\n0.117674 0.882326 0.000000 O\n0.617674 0.617674 0.000000 O\n0.117674 0.117674 0.000000 O\n0.617674 0.382326 0.000000 O\n0.382326 0.617674 0.000000 O\n0.882326 0.882326 0.000000 O\n0.500000 0.330846 0.116980 O\n0.830846 0.000000 0.116980 O\n0.169154 0.000000 0.116980 O\n0.000000 0.830846 0.883020 O\n0.000000 0.169154 0.883020 O\n0.500000 0.669154 0.116980 O\n0.330846 0.500000 0.883020 O\n0.669154 0.500000 0.883020 O\n0.627065 0.127065 0.838670 O\n0.627065 0.872935 0.838670 O\n0.372935 0.127065 0.838670 O\n0.872935 0.627065 0.161330 O\n0.127065 0.372935 0.161330 O\n0.372935 0.872935 0.838670 O\n0.127065 0.627065 0.161330 O\n0.872935 0.372935 0.161330 O\n0.593591 0.240350 0.996171 O\n0.740350 0.906409 0.996171 O\n0.259650 0.093591 0.996171 O\n0.906409 0.740350 0.003829 O\n0.093591 0.259650 0.003829 O\n0.406409 0.759650 0.996171 O\n0.240350 0.593591 0.003829 O\n0.759650 0.406409 0.003829 O\n0.906409 0.259650 0.003829 O\n0.759650 0.593591 0.003829 O\n0.240350 0.406409 0.003829 O\n0.593591 0.759650 0.996171 O\n0.406409 0.240350 0.996171 O\n0.093591 0.740350 0.003829 O\n0.259650 0.906409 0.996171 O\n0.740350 0.093591 0.996171 O\n0.500000 0.187849 0.805282 O\n0.687849 0.000000 0.805282 O\n0.312151 0.000000 0.805282 O\n0.000000 0.687849 0.194718 O\n0.000000 0.312151 0.194718 O\n0.500000 0.812151 0.805282 O\n0.187849 0.500000 0.194718 O\n0.812151 0.500000 0.194718 O\n0.169634 0.169634 0.500000 O\n0.669634 0.330366 0.500000 O\n0.330366 0.669634 0.500000 O\n0.830366 0.830366 0.500000 O\n0.330366 0.330366 0.500000 O\n0.830366 0.169634 0.500000 O\n0.169634 0.830366 0.500000 O\n0.669634 0.669634 0.500000 O\n0.115996 0.243224 0.283380 O\n0.743224 0.384004 0.283380 O\n0.256776 0.615996 0.283380 O\n0.384004 0.743224 0.716620 O\n0.615996 0.256776 0.716620 O\n0.884004 0.756776 0.283380 O\n0.243224 0.115996 0.716620 O\n0.756776 0.884004 0.716620 O\n0.384004 0.256776 0.716620 O\n0.756776 0.115996 0.716620 O\n0.243224 0.884004 0.716620 O\n0.115996 0.756776 0.283380 O\n0.884004 0.243224 0.283380 O\n0.615996 0.743224 0.716620 O\n0.256776 0.384004 0.283380 O\n0.743224 0.615996 0.283380 O\n0.194498 0.124432 0.239107 O\n0.624432 0.305502 0.239107 O\n0.375568 0.694498 0.239107 O\n0.305502 0.624432 0.760893 O\n0.694498 0.375568 0.760893 O\n0.805502 0.875568 0.239107 O\n0.124432 0.194498 0.760893 O\n0.875568 0.805502 0.760893 O\n0.305502 0.375568 0.760893 O\n0.875568 0.194498 0.760893 O\n0.124432 0.805502 0.760893 O\n0.194498 0.875568 0.239107 O\n0.805502 0.124432 0.239107 O\n0.694498 0.624432 0.760893 O\n0.375568 0.305502 0.239107 O\n0.624432 0.694498 0.239107 O\n0.258129 0.241871 0.328412 O\n0.741871 0.241871 0.328412 O\n0.258129 0.758129 0.328412 O\n0.241871 0.741871 0.671588 O\n0.758129 0.258129 0.671588 O\n0.741871 0.758129 0.328412 O\n0.241871 0.258129 0.671588 O\n0.758129 0.741871 0.671588 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.4768376489342254,
"density_atomic": 0.044406230269585484,
"volume": 3242.788210703574,
"volume_molar": 13.561477124809347,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1203.88355409,
"energy_per_atom": -8.360302458958333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1137.93155409,
"band_gap": 5.6478,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003243,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.238000Z",
"spacegroup": 129
},
{
"id": "mp-1099798",
"created_at": "2022-09-04T14:46:59.714244Z",
"structure_string": "Sr20 Ca12 Fe8 Co24 O80\n1.0\n-0.016793 -0.014163 10.810057\n11.226774 0.016009 -0.017449\n-5.582836 15.820553 -5.415556\nSr Ca Fe Co O\n20 12 8 24 80\ndirect\n0.307926 0.059023 0.608026 Sr\n0.303338 0.562000 0.608433 Sr\n0.806016 0.063980 0.609344 Sr\n0.813332 0.561505 0.610225 Sr\n0.194043 0.434895 0.382974 Sr\n0.196681 0.438604 0.895254 Sr\n0.696396 0.436487 0.383625 Sr\n0.694067 0.936512 0.384641 Sr\n0.701461 0.941961 0.894176 Sr\n0.057527 0.294788 0.609239 Sr\n0.060740 0.795949 0.609935 Sr\n0.557458 0.295050 0.609739 Sr\n0.554974 0.803454 0.610321 Sr\n0.445966 0.200995 0.384238 Sr\n0.455263 0.206621 0.894007 Sr\n0.444931 0.699675 0.383232 Sr\n0.446933 0.708574 0.894615 Sr\n0.944228 0.198207 0.383670 Sr\n0.947617 0.202805 0.894396 Sr\n0.945018 0.697719 0.383764 Sr\n0.308690 0.066934 0.107484 Ca\n0.298850 0.566663 0.109258 Ca\n0.805299 0.067168 0.109301 Ca\n0.802653 0.568499 0.108517 Ca\n0.196131 0.931774 0.388715 Ca\n0.199766 0.932094 0.896368 Ca\n0.697634 0.434306 0.896976 Ca\n0.057233 0.289718 0.110208 Ca\n0.051808 0.789479 0.109892 Ca\n0.553473 0.294390 0.108469 Ca\n0.550474 0.793982 0.110825 Ca\n0.949914 0.711163 0.896852 Ca\n0.112742 0.090725 0.756022 Fe\n0.106878 0.595854 0.755114 Fe\n0.612062 0.592254 0.754012 Fe\n0.361101 0.410468 0.753113 Fe\n0.349704 0.907813 0.245306 Fe\n0.359247 0.910415 0.754943 Fe\n0.856990 0.413024 0.756859 Fe\n0.862418 0.907815 0.753377 Fe\n0.011829 0.001759 0.007646 Co\n0.003159 0.997123 0.495981 Co\n0.005084 0.503068 0.004936 Co\n0.004074 0.498770 0.498557 Co\n0.509608 0.002185 0.006451 Co\n0.499250 0.996442 0.492257 Co\n0.508908 0.504524 0.007080 Co\n0.507280 0.503564 0.504383 Co\n0.257437 0.250382 0.003383 Co\n0.253004 0.246938 0.498026 Co\n0.257771 0.753312 0.009462 Co\n0.252495 0.748899 0.497216 Co\n0.764683 0.258104 0.014991 Co\n0.753993 0.248929 0.498624 Co\n0.757715 0.751673 0.004004 Co\n0.756439 0.751903 0.502862 Co\n0.105766 0.087992 0.244262 Co\n0.104875 0.592311 0.243123 Co\n0.607365 0.091224 0.243686 Co\n0.610619 0.099286 0.751938 Co\n0.605221 0.590057 0.242368 Co\n0.355508 0.403248 0.241554 Co\n0.856567 0.404991 0.243613 Co\n0.857983 0.902929 0.243773 Co\n0.128220 0.119141 0.487885 O\n0.128971 0.110121 0.994520 O\n0.125664 0.619916 0.490107 O\n0.118874 0.625226 0.990344 O\n0.622778 0.124375 0.492033 O\n0.637153 0.134090 0.999283 O\n0.631210 0.630228 0.492547 O\n0.621451 0.619156 0.994404 O\n0.126876 0.387686 0.016295 O\n0.130272 0.373564 0.503117 O\n0.142826 0.873248 0.015682 O\n0.127845 0.876601 0.501034 O\n0.641447 0.385007 0.020211 O\n0.625628 0.382984 0.502473 O\n0.634896 0.889364 0.016162 O\n0.630106 0.878171 0.506167 O\n0.369649 0.116022 0.485978 O\n0.385486 0.112457 0.995357 O\n0.380370 0.614993 0.492221 O\n0.368882 0.628294 0.996214 O\n0.876828 0.116609 0.492444 O\n0.880256 0.122459 0.996153 O\n0.874603 0.618119 0.489818 O\n0.875630 0.611017 0.991942 O\n0.390231 0.392393 0.015014 O\n0.375438 0.371447 0.503932 O\n0.389855 0.886919 0.022060 O\n0.376008 0.876091 0.499971 O\n0.878663 0.378424 0.014859 O\n0.880437 0.376439 0.503310 O\n0.895576 0.887002 0.015514 O\n0.876518 0.872235 0.503175 O\n0.095862 0.100320 0.141347 O\n0.089897 0.093190 0.646225 O\n0.085188 0.603032 0.138873 O\n0.079532 0.593486 0.643941 O\n0.591426 0.107960 0.141664 O\n0.579826 0.092687 0.643932 O\n0.589177 0.606004 0.139855 O\n0.584880 0.590671 0.640862 O\n0.434250 0.405756 0.348979 O\n0.450061 0.407925 0.862923 O\n0.438263 0.907763 0.355557 O\n0.448122 0.909953 0.865187 O\n0.934381 0.406603 0.350771 O\n0.943508 0.401953 0.863641 O\n0.937718 0.909588 0.353354 O\n0.951646 0.898692 0.862448 O\n0.336891 0.286912 0.136543 O\n0.331853 0.297981 0.642010 O\n0.335859 0.781992 0.141858 O\n0.330416 0.799870 0.643739 O\n0.847961 0.284844 0.141905 O\n0.832922 0.304771 0.646055 O\n0.842557 0.786792 0.140707 O\n0.834231 0.798128 0.641142 O\n0.183921 0.197523 0.350063 O\n0.195499 0.206544 0.867199 O\n0.181762 0.700559 0.349882 O\n0.196703 0.716157 0.860888 O\n0.684504 0.194074 0.352050 O\n0.688197 0.212010 0.856110 O\n0.682941 0.694144 0.349992 O\n0.701761 0.709735 0.861742 O\n0.422786 0.059525 0.238692 O\n0.431144 0.065445 0.752589 O\n0.423705 0.559901 0.237441 O\n0.432766 0.568791 0.752811 O\n0.924122 0.060082 0.238261 O\n0.933539 0.065495 0.753012 O\n0.923615 0.560317 0.238312 O\n0.930115 0.574762 0.761508 O\n0.175055 0.431797 0.238315 O\n0.183092 0.439500 0.754742 O\n0.170651 0.925910 0.245950 O\n0.181724 0.933778 0.760613 O\n0.675055 0.429078 0.237755 O\n0.678318 0.434642 0.759757 O\n0.675751 0.929786 0.239146 O\n0.686587 0.940821 0.753784 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.647884628152524,
"density_atomic": 0.07499548825269985,
"volume": 1920.1155076794369,
"volume_molar": 8.030004071322521,
"formula_full": "Sr20 Ca12 Fe8 Co24 O80",
"formula_reduced": "Sr5Ca3Fe2(Co3O10)2",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1007.70560478,
"energy_per_atom": -6.99795558875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -895.38560478,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 120.0000199,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.647000Z",
"spacegroup": 1
},
{
"id": "mp-1076175",
"created_at": "2022-09-04T14:45:14.895319Z",
"structure_string": "Sr16 Ca16 Co28 Cu4 O80\n1.0\n0.000259 -0.007125 10.788740\n11.135277 -0.003691 0.000195\n-5.573055 15.619932 -5.403923\nSr Ca Co Cu O\n16 16 28 4 80\ndirect\n0.306889 0.562033 0.616061 Sr\n0.806476 0.061630 0.609828 Sr\n0.811514 0.562915 0.612626 Sr\n0.192909 0.435433 0.384683 Sr\n0.197606 0.443641 0.887634 Sr\n0.693855 0.435719 0.383205 Sr\n0.692809 0.935894 0.383844 Sr\n0.694156 0.936558 0.890054 Sr\n0.058727 0.297996 0.612995 Sr\n0.062577 0.801658 0.611668 Sr\n0.557286 0.302809 0.613393 Sr\n0.557116 0.804332 0.612414 Sr\n0.438254 0.197488 0.384824 Sr\n0.444831 0.196120 0.886869 Sr\n0.945949 0.196053 0.384306 Sr\n0.945333 0.202234 0.889838 Sr\n0.307639 0.067748 0.109414 Ca\n0.304741 0.056745 0.604484 Ca\n0.305583 0.569867 0.111983 Ca\n0.796726 0.064430 0.107313 Ca\n0.802923 0.566590 0.111768 Ca\n0.199264 0.932452 0.389747 Ca\n0.204559 0.933212 0.895626 Ca\n0.693957 0.440294 0.893898 Ca\n0.050318 0.292427 0.110052 Ca\n0.054395 0.794482 0.110977 Ca\n0.551504 0.287951 0.107117 Ca\n0.554147 0.792755 0.107775 Ca\n0.442620 0.708877 0.389677 Ca\n0.446880 0.705229 0.892968 Ca\n0.952130 0.704893 0.389144 Ca\n0.952106 0.711899 0.896461 Ca\n0.009342 0.004000 0.006635 Co\n0.004054 0.997633 0.496290 Co\n0.007021 0.503905 0.009628 Co\n0.004468 0.500828 0.502947 Co\n0.504934 0.998862 0.001759 Co\n0.501302 0.000262 0.497697 Co\n0.506340 0.499750 0.001689 Co\n0.502142 0.500304 0.503512 Co\n0.259315 0.254218 0.007808 Co\n0.254676 0.249893 0.506119 Co\n0.255964 0.751944 0.002056 Co\n0.255130 0.749874 0.500687 Co\n0.756545 0.254818 0.008244 Co\n0.749015 0.246840 0.493309 Co\n0.755204 0.749784 0.000885 Co\n0.751494 0.747589 0.493034 Co\n0.105127 0.086304 0.244179 Co\n0.115437 0.091817 0.753377 Co\n0.106495 0.595919 0.247110 Co\n0.604874 0.087220 0.243183 Co\n0.610493 0.099392 0.749863 Co\n0.606510 0.592962 0.245991 Co\n0.356340 0.410183 0.246309 Co\n0.352723 0.900206 0.245456 Co\n0.856238 0.407056 0.245469 Co\n0.858885 0.420587 0.757939 Co\n0.859649 0.898748 0.243576 Co\n0.868074 0.903985 0.752571 Co\n0.112862 0.605728 0.753495 Cu\n0.614434 0.607827 0.754462 Cu\n0.369498 0.406666 0.753337 Cu\n0.357877 0.903677 0.752776 Cu\n0.127943 0.119792 0.491148 O\n0.131391 0.133031 0.995144 O\n0.123210 0.623102 0.487046 O\n0.129927 0.634238 0.995751 O\n0.622313 0.127158 0.492552 O\n0.626007 0.126058 0.995315 O\n0.629984 0.630036 0.490555 O\n0.632924 0.626926 0.992590 O\n0.131515 0.392344 0.017969 O\n0.124662 0.380695 0.505365 O\n0.132458 0.889684 0.012689 O\n0.131605 0.876165 0.501155 O\n0.630812 0.388150 0.015327 O\n0.625455 0.382173 0.502734 O\n0.632507 0.882208 0.015481 O\n0.627770 0.877731 0.502579 O\n0.366408 0.111043 0.487919 O\n0.372899 0.111269 0.992265 O\n0.380827 0.617960 0.491230 O\n0.384960 0.616126 0.995241 O\n0.872760 0.117801 0.492506 O\n0.881822 0.113499 0.996550 O\n0.880457 0.614242 0.488213 O\n0.882079 0.610926 0.989871 O\n0.379653 0.378638 0.015820 O\n0.373341 0.374889 0.505704 O\n0.381399 0.875117 0.013106 O\n0.379592 0.876824 0.504494 O\n0.881065 0.383915 0.015166 O\n0.874920 0.375234 0.504290 O\n0.883776 0.872810 0.013486 O\n0.878323 0.868781 0.501123 O\n0.094881 0.101089 0.140311 O\n0.094333 0.085145 0.644186 O\n0.087359 0.607712 0.141371 O\n0.068532 0.585005 0.635394 O\n0.584098 0.099001 0.138381 O\n0.581195 0.092313 0.640905 O\n0.588667 0.606743 0.142085 O\n0.575239 0.584328 0.637394 O\n0.432569 0.407389 0.353921 O\n0.451513 0.409639 0.867735 O\n0.433933 0.899821 0.353691 O\n0.438917 0.904405 0.867849 O\n0.932589 0.403692 0.352419 O\n0.949364 0.400742 0.857808 O\n0.940741 0.900983 0.352632 O\n0.948740 0.900768 0.861160 O\n0.344257 0.289696 0.142607 O\n0.330220 0.291641 0.638376 O\n0.335382 0.787456 0.139723 O\n0.322591 0.798810 0.636748 O\n0.843449 0.287862 0.142349 O\n0.840918 0.307793 0.653323 O\n0.841609 0.782613 0.138521 O\n0.833726 0.800013 0.642352 O\n0.180430 0.196286 0.351079 O\n0.192244 0.209411 0.859179 O\n0.194263 0.701827 0.354540 O\n0.198450 0.707135 0.869300 O\n0.682892 0.193522 0.352201 O\n0.683074 0.211868 0.857399 O\n0.695677 0.695207 0.355859 O\n0.700453 0.704880 0.867826 O\n0.424446 0.055753 0.239943 O\n0.435937 0.054103 0.742385 O\n0.426110 0.572578 0.248238 O\n0.446948 0.569913 0.760946 O\n0.923081 0.056242 0.236922 O\n0.939031 0.061734 0.751150 O\n0.926510 0.570474 0.247720 O\n0.927010 0.575496 0.761886 O\n0.173705 0.432793 0.238906 O\n0.198270 0.454153 0.749790 O\n0.173412 0.925797 0.246957 O\n0.184843 0.935795 0.762011 O\n0.672472 0.429052 0.236866 O\n0.693279 0.438358 0.760516 O\n0.678333 0.927233 0.238706 O\n0.693302 0.946029 0.754016 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 4.627403085952374,
"density_atomic": 0.07676481596946244,
"volume": 1875.8593788238113,
"volume_molar": 7.844923073085524,
"formula_full": "Sr16 Ca16 Co28 Cu4 O80",
"formula_reduced": "Sr4Ca4Co7CuO20",
"formula_anonymous": "AB4C4D7E20",
"energy": -973.93355894,
"energy_per_atom": -6.763427492638889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -873.10955894,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.9502837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.658000Z",
"spacegroup": 1
},
{
"id": "mp-1099694",
"created_at": "2022-09-04T14:45:06.342521Z",
"structure_string": "Sr16 Ca16 Co32 O80\n1.0\n-0.000576 -0.003189 10.763524\n11.159664 0.002646 -0.000617\n-5.575993 15.512117 -5.385378\nSr Ca Co O\n16 16 32 80\ndirect\n0.307855 0.559571 0.610507 Sr\n0.806511 0.061402 0.609909 Sr\n0.808382 0.561506 0.611223 Sr\n0.195455 0.436692 0.386332 Sr\n0.197246 0.438847 0.890997 Sr\n0.694156 0.438813 0.385253 Sr\n0.695957 0.933083 0.385362 Sr\n0.699610 0.936792 0.890514 Sr\n0.061362 0.297498 0.610854 Sr\n0.057578 0.799831 0.610358 Sr\n0.557678 0.301126 0.611798 Sr\n0.555136 0.797587 0.609723 Sr\n0.443741 0.199378 0.385825 Sr\n0.444511 0.199376 0.888396 Sr\n0.948190 0.198887 0.385951 Sr\n0.948746 0.202197 0.890400 Sr\n0.305040 0.069644 0.109205 Ca\n0.303029 0.062066 0.604399 Ca\n0.302599 0.565324 0.111338 Ca\n0.807476 0.066681 0.109140 Ca\n0.804308 0.567345 0.111830 Ca\n0.196793 0.932417 0.390737 Ca\n0.200256 0.937113 0.894445 Ca\n0.693063 0.437495 0.893514 Ca\n0.056947 0.293350 0.110139 Ca\n0.053358 0.795886 0.110244 Ca\n0.549844 0.291539 0.108568 Ca\n0.553167 0.790273 0.107610 Ca\n0.444939 0.705958 0.391017 Ca\n0.446996 0.704777 0.892567 Ca\n0.946611 0.706978 0.390919 Ca\n0.946072 0.710898 0.894036 Ca\n0.010574 0.003054 0.005648 Co\n0.004858 -0.001461 0.498611 Co\n0.006018 0.503871 0.003583 Co\n0.001997 0.500476 0.496561 Co\n0.506620 0.001690 0.005730 Co\n0.502233 -0.001303 0.498910 Co\n0.507785 0.502804 0.006378 Co\n0.501926 0.499152 0.496553 Co\n0.257247 0.253171 0.005558 Co\n0.253082 0.246603 0.497123 Co\n0.256889 0.752566 0.004071 Co\n0.252289 0.748731 0.497529 Co\n0.757123 0.254301 0.005701 Co\n0.752440 0.249036 0.496313 Co\n0.757403 0.750319 0.004181 Co\n0.752464 0.748237 0.497266 Co\n0.109230 0.088086 0.247892 Co\n0.115746 0.092123 0.751837 Co\n0.106544 0.597250 0.247760 Co\n0.112166 0.600660 0.753020 Co\n0.605628 0.087313 0.244491 Co\n0.607025 0.097035 0.749182 Co\n0.606181 0.591761 0.246333 Co\n0.611746 0.594277 0.753152 Co\n0.357079 0.409666 0.248069 Co\n0.363865 0.407030 0.751334 Co\n0.353986 0.899764 0.246471 Co\n0.359375 0.903469 0.750924 Co\n0.858310 0.409132 0.247837 Co\n0.861229 0.413703 0.756502 Co\n0.859625 0.901099 0.245329 Co\n0.864511 0.904227 0.751607 Co\n0.126099 0.115348 0.489013 O\n0.129516 0.125384 0.993674 O\n0.121327 0.624751 0.487841 O\n0.117331 0.624239 0.993195 O\n0.629236 0.128361 0.492345 O\n0.624260 0.117062 0.996146 O\n0.620337 0.623031 0.488145 O\n0.621714 0.618229 0.985339 O\n0.140042 0.382943 0.021586 O\n0.129530 0.377922 0.505283 O\n0.134279 0.887648 0.012891 O\n0.131550 0.878861 0.504678 O\n0.632011 0.386078 0.014767 O\n0.630639 0.379396 0.505364 O\n0.641149 0.870950 0.013855 O\n0.625995 0.875928 0.502806 O\n0.371865 0.111992 0.489370 O\n0.369554 0.117589 0.990732 O\n0.372835 0.620044 0.487422 O\n0.381668 0.615542 0.993444 O\n0.877419 0.118886 0.492040 O\n0.883032 0.118677 0.997510 O\n0.874205 0.619421 0.488377 O\n0.868312 0.626579 0.989621 O\n0.385484 0.381766 0.018043 O\n0.381167 0.376600 0.505141 O\n0.392739 0.884437 0.012900 O\n0.377128 0.879659 0.506724 O\n0.885712 0.393691 0.013938 O\n0.875173 0.371966 0.503383 O\n0.890096 0.884817 0.018801 O\n0.881092 0.877585 0.503968 O\n0.097427 0.105837 0.144496 O\n0.092816 0.090251 0.642867 O\n0.084738 0.607449 0.141174 O\n0.075102 0.589231 0.641146 O\n0.587453 0.101536 0.140027 O\n0.579631 0.092689 0.639624 O\n0.588123 0.605060 0.140711 O\n0.577177 0.586240 0.641384 O\n0.433975 0.408516 0.357282 O\n0.446099 0.400219 0.858110 O\n0.433809 0.898615 0.354494 O\n0.445103 0.897534 0.859129 O\n0.935600 0.411638 0.357583 O\n0.944456 0.408188 0.864355 O\n0.940370 0.899200 0.353299 O\n0.947619 0.900574 0.860452 O\n0.346586 0.288833 0.147123 O\n0.330326 0.295500 0.641492 O\n0.334657 0.786056 0.139205 O\n0.327106 0.795200 0.641782 O\n0.845065 0.291381 0.144714 O\n0.833365 0.306126 0.646527 O\n0.840133 0.782011 0.140486 O\n0.830004 0.797939 0.641782 O\n0.185899 0.196763 0.356961 O\n0.189778 0.208141 0.858259 O\n0.191407 0.705064 0.356408 O\n0.200503 0.711915 0.861615 O\n0.685585 0.195833 0.354585 O\n0.685357 0.209437 0.858091 O\n0.693447 0.695888 0.354639 O\n0.702908 0.708381 0.857564 O\n0.425386 0.055384 0.240511 O\n0.425972 0.058484 0.742844 O\n0.426705 0.569661 0.248487 O\n0.435969 0.570093 0.758166 O\n0.926779 0.058250 0.240169 O\n0.938184 0.059964 0.750282 O\n0.927372 0.570456 0.249006 O\n0.937132 0.573859 0.760376 O\n0.175433 0.435301 0.241096 O\n0.188375 0.444414 0.752031 O\n0.174791 0.927828 0.247977 O\n0.185893 0.935619 0.759434 O\n0.674302 0.430199 0.239016 O\n0.683570 0.438003 0.759399 O\n0.677643 0.928208 0.239396 O\n0.688574 0.943478 0.751531 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Co",
"O"
],
"chemical_system": "Ca-Co-O-Sr",
"density": 4.642297394238979,
"density_atomic": 0.07728469131672702,
"volume": 1863.2409283988889,
"volume_molar": 7.792152180979993,
"formula_full": "Sr16 Ca16 Co32 O80",
"formula_reduced": "SrCaCo2O5",
"formula_anonymous": "ABC2D5",
"energy": -990.87467471,
"energy_per_atom": -6.881074129930556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -883.49867471,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 108.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.371000Z",
"spacegroup": 1
},
{
"id": "mp-1076678",
"created_at": "2022-09-04T14:45:14.615263Z",
"structure_string": "Sr24 Ca8 Co20 Cu12 O80\n1.0\n-0.050973 -0.012345 10.913723\n11.000072 0.011265 -0.050955\n-5.458354 15.708881 -5.447158\nSr Ca Co Cu O\n24 8 20 12 80\ndirect\n0.310910 0.056760 0.613491 Sr\n0.308220 0.559238 0.614955 Sr\n0.804651 0.062519 0.612772 Sr\n0.808882 0.555058 0.615077 Sr\n0.195891 0.438094 0.387990 Sr\n0.194828 0.442149 0.887229 Sr\n0.196750 0.939479 0.387435 Sr\n0.695020 0.438771 0.386333 Sr\n0.696300 0.442177 0.887712 Sr\n0.691190 0.941790 0.386064 Sr\n0.695115 0.940944 0.888578 Sr\n0.055510 0.297061 0.111648 Sr\n0.057308 0.303468 0.613493 Sr\n0.060419 0.807476 0.615241 Sr\n0.557954 0.301395 0.611655 Sr\n0.558074 0.808622 0.115343 Sr\n0.556666 0.805404 0.614154 Sr\n0.444331 0.194461 0.384794 Sr\n0.444603 0.193139 0.887968 Sr\n0.442673 0.696291 0.385208 Sr\n0.444473 0.698032 0.889541 Sr\n0.939884 0.192325 0.382881 Sr\n0.944449 0.194209 0.887080 Sr\n0.945678 0.698967 0.385550 Sr\n0.302433 0.060948 0.106790 Ca\n0.298098 0.565492 0.107553 Ca\n0.798212 0.058498 0.107059 Ca\n0.799567 0.565482 0.107799 Ca\n0.199155 0.939138 0.894354 Ca\n0.055749 0.794032 0.107365 Ca\n0.548594 0.288355 0.107181 Ca\n0.951483 0.707819 0.894043 Ca\n0.003429 0.999205 0.000651 Co\n0.001317 0.999733 0.499515 Co\n0.002711 0.500975 0.000675 Co\n0.002726 0.501240 0.503603 Co\n0.503235 0.000201 0.002756 Co\n0.500343 0.998825 0.499003 Co\n0.503200 0.498497 0.001281 Co\n0.502294 0.499726 0.500185 Co\n0.255799 0.248772 0.003856 Co\n0.256253 0.249866 0.507097 Co\n0.252323 0.754584 0.004586 Co\n0.254185 0.752323 0.505587 Co\n0.754757 0.249586 0.003500 Co\n0.748865 0.247808 0.497396 Co\n0.757277 0.753540 0.004793 Co\n0.754601 0.755710 0.507962 Co\n0.109717 0.087023 0.243412 Co\n0.106191 0.594414 0.245053 Co\n0.606866 0.588668 0.243313 Co\n0.851967 0.401344 0.243561 Co\n0.116790 0.098469 0.752726 Cu\n0.111993 0.607345 0.753820 Cu\n0.607921 0.099097 0.246509 Cu\n0.619497 0.101920 0.752296 Cu\n0.619969 0.602621 0.751315 Cu\n0.359609 0.403722 0.246469 Cu\n0.367063 0.401370 0.752354 Cu\n0.351679 0.904581 0.245262 Cu\n0.360993 0.900787 0.754474 Cu\n0.867640 0.405249 0.753623 Cu\n0.868826 0.899010 0.247124 Cu\n0.870159 0.896566 0.752096 Cu\n0.127174 0.131210 0.495446 O\n0.129219 0.126819 0.993277 O\n0.129319 0.627950 0.494356 O\n0.128286 0.630056 0.991823 O\n0.621625 0.125003 0.494844 O\n0.628995 0.133101 0.998919 O\n0.632496 0.628989 0.494955 O\n0.634079 0.628091 0.995290 O\n0.125530 0.388688 0.010179 O\n0.121193 0.383913 0.504171 O\n0.128385 0.884085 0.010105 O\n0.128491 0.877714 0.504305 O\n0.625160 0.386967 0.014492 O\n0.630891 0.373103 0.504130 O\n0.632714 0.884268 0.010093 O\n0.623889 0.879207 0.504045 O\n0.375423 0.116701 0.494947 O\n0.373800 0.113372 0.994819 O\n0.373163 0.619915 0.494506 O\n0.382612 0.613774 0.999180 O\n0.870156 0.126178 0.496095 O\n0.876681 0.114028 0.995822 O\n0.882463 0.615362 0.493806 O\n0.885323 0.617680 0.996762 O\n0.375885 0.375482 0.013044 O\n0.369788 0.370263 0.503089 O\n0.373486 0.874114 0.007966 O\n0.373319 0.870073 0.503319 O\n0.872191 0.380041 0.013401 O\n0.876571 0.374957 0.502260 O\n0.881541 0.873717 0.010006 O\n0.872833 0.870355 0.502669 O\n0.093345 0.090325 0.138615 O\n0.076000 0.078944 0.637307 O\n0.091832 0.601823 0.140248 O\n0.071501 0.585484 0.637752 O\n0.579073 0.088209 0.133308 O\n0.575954 0.084134 0.637370 O\n0.593377 0.599628 0.141671 O\n0.574098 0.585552 0.636162 O\n0.438535 0.420005 0.362846 O\n0.440884 0.413307 0.867618 O\n0.435056 0.920067 0.361391 O\n0.442468 0.916678 0.869079 O\n0.931956 0.409513 0.352137 O\n0.939249 0.412076 0.866154 O\n0.939642 0.921468 0.363795 O\n0.946852 0.907570 0.865501 O\n0.332110 0.288015 0.135823 O\n0.325032 0.299132 0.636577 O\n0.322576 0.791240 0.133326 O\n0.321765 0.802064 0.638290 O\n0.832409 0.283600 0.140621 O\n0.830834 0.309441 0.639416 O\n0.836744 0.789281 0.135634 O\n0.827047 0.799601 0.636420 O\n0.182457 0.189901 0.350443 O\n0.190887 0.203810 0.865114 O\n0.180897 0.697462 0.353055 O\n0.192023 0.709476 0.866853 O\n0.680967 0.195016 0.362543 O\n0.690106 0.202869 0.867365 O\n0.682920 0.691993 0.350595 O\n0.701321 0.701049 0.864608 O\n0.431637 0.059699 0.238437 O\n0.454262 0.046188 0.751831 O\n0.433624 0.558945 0.237562 O\n0.456649 0.553937 0.753330 O\n0.938945 0.055231 0.236966 O\n0.950759 0.054476 0.749956 O\n0.929427 0.555161 0.237699 O\n0.947496 0.575172 0.761804 O\n0.188547 0.443147 0.247957 O\n0.203521 0.457778 0.751442 O\n0.174293 0.926544 0.240717 O\n0.194825 0.935715 0.761239 O\n0.675932 0.427628 0.238725 O\n0.701591 0.446678 0.749306 O\n0.706465 0.957960 0.250284 O\n0.708163 0.951460 0.752797 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 4.970491887384362,
"density_atomic": 0.076361431380555,
"volume": 1885.768736868764,
"volume_molar": 7.886364426549374,
"formula_full": "Sr24 Ca8 Co20 Cu12 O80",
"formula_reduced": "Sr6Ca2Co5Cu3O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -936.23415544,
"energy_per_atom": -6.501626079444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -848.51415544,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.8166745,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.193000Z",
"spacegroup": 1
}
]
}