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_stable&page=2",
"previous": null,
"results": [
{
"id": "mp-754534",
"created_at": "2022-09-04T14:42:44.337562Z",
"structure_string": "Li2 Ce1 O3\n1.0\n2.245310 -4.833631 0.000000\n2.245310 4.833631 0.000000\n0.000000 0.000000 3.554728\nLi Ce O\n2 1 3\ndirect\n0.656605 0.343395 0.500000 Li\n0.343395 0.656605 0.500000 Li\n0.000000 0.000000 0.000000 Ce\n0.143357 0.856643 0.500000 O\n0.856643 0.143357 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Li",
"Ce",
"O"
],
"chemical_system": "Ce-Li-O",
"density": 4.347164978772307,
"density_atomic": 0.07776157992523491,
"volume": 77.15892611452588,
"volume_molar": 7.7443652325352454,
"formula_full": "Li2 Ce1 O3",
"formula_reduced": "Li2CeO3",
"formula_anonymous": "AB2C3",
"energy": -42.59164608,
"energy_per_atom": -7.09860768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.53064608,
"band_gap": 1.9757,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.29e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.478000Z",
"spacegroup": 65
},
{
"id": "mp-1239194",
"created_at": "2022-09-04T14:42:44.338145Z",
"structure_string": "Ta2 Cr6 Ag4 S16\n1.0\n11.845741 0.000000 0.000000\n0.000000 3.478190 0.000000\n0.000000 0.000000 12.243510\nTa Cr Ag S\n2 6 4 16\ndirect\n0.154032 0.250000 0.714486 Ta\n0.654032 0.250000 0.785514 Ta\n0.104440 0.250000 0.082862 Cr\n0.895154 0.750000 0.930734 Cr\n0.395154 0.750000 0.569266 Cr\n0.604440 0.250000 0.417138 Cr\n0.845296 0.750000 0.294300 Cr\n0.345296 0.750000 0.205700 Cr\n0.129978 0.750000 0.398277 Ag\n0.859039 0.250000 0.572985 Ag\n0.359039 0.250000 0.927015 Ag\n0.629978 0.750000 0.101723 Ag\n0.048892 0.750000 0.621588 S\n0.951756 0.250000 0.376738 S\n0.451756 0.250000 0.123262 S\n0.548892 0.750000 0.878412 S\n0.036301 0.250000 0.880878 S\n0.966062 0.750000 0.115904 S\n0.466062 0.750000 0.384096 S\n0.536301 0.250000 0.619122 S\n0.210955 0.250000 0.248017 S\n0.798297 0.750000 0.744698 S\n0.298297 0.750000 0.755302 S\n0.710955 0.250000 0.251983 S\n0.232749 0.750000 0.042914 S\n0.767049 0.250000 0.966523 S\n0.267049 0.250000 0.533477 S\n0.732749 0.750000 0.457086 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ta",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-S-Ta",
"density": 5.327328893703288,
"density_atomic": 0.05550556862162077,
"volume": 504.4538898587793,
"volume_molar": 10.84961547021109,
"formula_full": "Ta2 Cr6 Ag4 S16",
"formula_reduced": "TaCr3(AgS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -181.43477664,
"energy_per_atom": -6.479813451428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.38677664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.5774372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.996000Z",
"spacegroup": 26
},
{
"id": "mp-766814",
"created_at": "2022-09-04T14:42:44.339919Z",
"structure_string": "Li12 Mn1 Co3 P4 C4 O28\n1.0\n6.493189 0.000000 0.000000\n0.000000 8.460671 0.000000\n0.000000 0.854054 9.993120\nLi Mn Co P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.900718 0.617345 Li\n0.000000 0.906175 0.117858 Li\n0.226749 0.722420 0.874106 Li\n0.773251 0.722420 0.874106 Li\n0.228258 0.724743 0.376450 Li\n0.771742 0.724743 0.376450 Li\n0.726820 0.277600 0.626257 Li\n0.273180 0.277600 0.626257 Li\n0.726508 0.276114 0.122355 Li\n0.273492 0.276114 0.122355 Li\n0.500000 0.098163 0.883285 Li\n0.500000 0.098786 0.383758 Li\n0.000000 0.339250 0.388505 Mn\n0.500000 0.668019 0.605420 Co\n0.500000 0.668862 0.104481 Co\n0.000000 0.331549 0.895212 Co\n0.000000 0.585901 0.641358 P\n0.000000 0.589853 0.136290 P\n0.500000 0.413415 0.861034 P\n0.500000 0.412898 0.361977 P\n0.500000 0.962207 0.649350 C\n0.500000 0.962838 0.149165 C\n0.000000 0.038265 0.849959 C\n0.000000 0.032198 0.350933 C\n0.500000 0.927535 0.526110 O\n0.000000 0.892451 0.819061 O\n0.500000 0.928350 0.026119 O\n0.500000 0.844945 0.743078 O\n0.000000 0.885472 0.320384 O\n0.500000 0.845233 0.242899 O\n0.186709 0.689771 0.589108 O\n0.813291 0.689771 0.589108 O\n0.187210 0.691669 0.083617 O\n0.812790 0.691669 0.083617 O\n0.500000 0.579755 0.913890 O\n0.000000 0.566853 0.797650 O\n0.500000 0.580048 0.414672 O\n0.000000 0.574423 0.292318 O\n0.500000 0.433186 0.705155 O\n0.000000 0.419530 0.589910 O\n0.500000 0.434140 0.205503 O\n0.000000 0.420225 0.088538 O\n0.313368 0.309245 0.912915 O\n0.686632 0.309245 0.912915 O\n0.684270 0.309001 0.414585 O\n0.315730 0.309001 0.414585 O\n0.000000 0.154976 0.756120 O\n0.500000 0.107701 0.681438 O\n0.000000 0.145595 0.254295 O\n0.000000 0.074022 0.973150 O\n0.500000 0.108296 0.181294 O\n0.000000 0.067045 0.473701 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Li-Mn-O-P",
"density": 2.827963788111484,
"density_atomic": 0.09471949835924146,
"volume": 548.9893939554056,
"volume_molar": 6.357868088743357,
"formula_full": "Li12 Mn1 Co3 P4 C4 O28",
"formula_reduced": "Li12MnCo3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -371.45673725,
"energy_per_atom": -7.143398793269231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.63873725,
"band_gap": 2.0062,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.375000Z",
"spacegroup": 6
},
{
"id": "mp-1182507",
"created_at": "2022-09-04T14:42:44.344955Z",
"structure_string": "B4 P8 Pb8 O36\n1.0\n8.314118 0.000000 0.000000\n0.000000 5.643690 0.000000\n0.000000 5.021642 16.002034\nB P Pb O\n4 8 8 36\ndirect\n0.247725 0.424787 0.715106 B\n0.747725 0.575213 0.784894 B\n0.752275 0.575213 0.284894 B\n0.252275 0.424787 0.215106 B\n0.436681 0.714028 0.583274 P\n0.936681 0.285972 0.916726 P\n0.563319 0.285972 0.416726 P\n0.063319 0.714028 0.083274 P\n0.954674 0.643486 0.645227 P\n0.454674 0.356514 0.854773 P\n0.045326 0.356514 0.354773 P\n0.545326 0.643486 0.145227 P\n0.687851 0.167166 0.633274 Pb\n0.187851 0.832834 0.866726 Pb\n0.312149 0.832834 0.366726 Pb\n0.812149 0.167166 0.133274 Pb\n0.818085 0.811390 0.439229 Pb\n0.318085 0.188610 0.060771 Pb\n0.181915 0.188610 0.560771 Pb\n0.681915 0.811390 0.939229 Pb\n0.595143 0.636786 0.551569 O\n0.095143 0.363214 0.948431 O\n0.404857 0.363214 0.448431 O\n0.904857 0.636786 0.051569 O\n0.816395 0.532181 0.708551 O\n0.316395 0.467819 0.791449 O\n0.183605 0.467819 0.291449 O\n0.683605 0.532181 0.208551 O\n0.376261 0.463628 0.649989 O\n0.876261 0.536372 0.850011 O\n0.623739 0.536372 0.350011 O\n0.123739 0.463628 0.149989 O\n0.951545 0.495756 0.582127 O\n0.451545 0.504244 0.917873 O\n0.048455 0.504244 0.417873 O\n0.548455 0.495756 0.082127 O\n0.926234 0.923307 0.604270 O\n0.426234 0.076693 0.895730 O\n0.073766 0.076693 0.395730 O\n0.573766 0.923307 0.104270 O\n0.304455 0.797726 0.515859 O\n0.804455 0.202274 0.984141 O\n0.695545 0.202274 0.484141 O\n0.195545 0.797726 0.015859 O\n0.184621 0.183050 0.723853 O\n0.684621 0.816950 0.776147 O\n0.815379 0.816950 0.276147 O\n0.315379 0.183050 0.223853 O\n0.120952 0.624188 0.690877 O\n0.620952 0.375812 0.809123 O\n0.879048 0.375812 0.309123 O\n0.379048 0.624188 0.190877 O\n0.451766 0.919546 0.626682 O\n0.951766 0.080454 0.873318 O\n0.548234 0.080454 0.373318 O\n0.048234 0.919546 0.126682 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"B",
"P",
"Pb",
"O"
],
"chemical_system": "B-O-P-Pb",
"density": 5.583278629505971,
"density_atomic": 0.07458191040994686,
"volume": 750.8523138143078,
"volume_molar": 8.074532721002596,
"formula_full": "B4 P8 Pb8 O36",
"formula_reduced": "BP2Pb2O9",
"formula_anonymous": "AB2C2D9",
"energy": -409.2472677,
"energy_per_atom": -7.307986923214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.5152677,
"band_gap": 0.0234999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0035991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.868000Z",
"spacegroup": 14
},
{
"id": "mp-706490",
"created_at": "2022-09-04T14:42:44.348993Z",
"structure_string": "Mo36 O104\n1.0\n8.219595 -0.000397 0.000106\n-4.110496 14.808133 -1.408590\n0.000256 0.014337 17.173153\nMo O\n36 104\ndirect\n0.770728 0.952475 0.083423 Mo\n0.539330 0.500167 0.751311 Mo\n0.654531 0.722463 0.162032 Mo\n0.292253 0.165148 0.134870 Mo\n0.377123 0.165257 0.631808 Mo\n0.461741 0.499978 0.248165 Mo\n0.730582 0.046845 0.917997 Mo\n0.229596 0.047067 0.917216 Mo\n0.039520 0.499551 0.748043 Mo\n0.483906 0.387757 0.043631 Mo\n0.874080 0.165111 0.634627 Mo\n0.432261 0.281122 0.340152 Mo\n0.594499 0.609981 0.453912 Mo\n0.149814 0.719341 0.159480 Mo\n0.128373 0.835520 0.365098 Mo\n0.095722 0.612723 0.457158 Mo\n0.406786 0.390141 0.545910 Mo\n0.818391 0.047923 0.417195 Mo\n0.984744 0.390600 0.046580 Mo\n0.067714 0.722337 0.662680 Mo\n0.181113 0.953118 0.583008 Mo\n0.569991 0.719478 0.660032 Mo\n0.961410 0.501191 0.252387 Mo\n0.271257 0.953545 0.082644 Mo\n0.906117 0.388416 0.543229 Mo\n0.517433 0.611039 0.956540 Mo\n0.933493 0.278514 0.337804 Mo\n0.707603 0.834618 0.865823 Mo\n0.345698 0.277966 0.837761 Mo\n0.790035 0.164955 0.131857 Mo\n0.212271 0.835002 0.868815 Mo\n0.623912 0.835527 0.368353 Mo\n0.850671 0.280737 0.840225 Mo\n0.683084 0.953089 0.582470 Mo\n0.016082 0.609630 0.953553 Mo\n0.317297 0.047868 0.418170 Mo\n0.690503 0.376293 0.531198 O\n0.844113 0.212140 0.733721 O\n0.280171 0.079302 0.530405 O\n0.502753 0.559568 0.853776 O\n0.935557 0.328148 0.938995 O\n0.049657 0.614961 0.705022 O\n0.368793 0.212676 0.234002 O\n0.720882 0.920679 0.969468 O\n0.836088 0.213578 0.232887 O\n0.058644 0.559875 0.354192 O\n0.339269 0.155043 0.378356 O\n0.722770 0.961198 0.833877 O\n0.471719 0.954870 0.575825 O\n0.751621 0.504273 0.762497 O\n0.326422 0.153334 0.877519 O\n0.246739 0.494000 0.736414 O\n0.687566 0.376143 0.031283 O\n0.607962 0.671530 0.561358 O\n0.055859 0.560821 0.853700 O\n0.375097 0.267105 0.084353 O\n0.981612 0.949782 0.083895 O\n0.447547 0.386236 0.294417 O\n0.864192 0.734724 0.674705 O\n0.644367 0.281307 0.346461 O\n0.568224 0.616061 0.205979 O\n0.426280 0.840833 0.878801 O\n0.062879 0.670808 0.061410 O\n0.944213 0.327576 0.439891 O\n0.555493 0.614540 0.705883 O\n0.942725 0.439735 0.646017 O\n0.111324 0.733873 0.415855 O\n0.031380 0.049593 0.416692 O\n0.772587 0.039489 0.166138 O\n0.619692 0.734890 0.418766 O\n0.505398 0.561403 0.354683 O\n0.128985 0.264045 0.826652 O\n0.798455 0.078154 0.030600 O\n0.871300 0.736975 0.173229 O\n0.204962 0.921934 0.970024 O\n0.056695 0.674388 0.560380 O\n0.584844 0.158590 0.621191 O\n0.718862 0.922081 0.469779 O\n0.360765 0.717592 0.152427 O\n0.278579 0.079038 0.031424 O\n0.384520 0.326594 0.939703 O\n0.313166 0.622105 0.968866 O\n0.517831 0.045317 0.925795 O\n0.630476 0.787942 0.766568 O\n0.921092 0.837309 0.861961 O\n0.200801 0.921796 0.469282 O\n0.500712 0.441159 0.146506 O\n0.999268 0.500360 0.500554 O\n0.484702 0.956488 0.075826 O\n0.310456 0.623079 0.470011 O\n0.892426 0.266706 0.583567 O\n0.754260 0.506872 0.263923 O\n0.248918 0.494378 0.236506 O\n0.804246 0.607440 0.444410 O\n0.059458 0.615362 0.206622 O\n0.968315 0.951877 0.582401 O\n0.944965 0.440073 0.145786 O\n0.430931 0.384715 0.794060 O\n0.276860 0.038625 0.167024 O\n0.940547 0.385441 0.794193 O\n0.357767 0.718834 0.653292 O\n0.638958 0.281290 0.846342 O\n0.801102 0.078893 0.531294 O\n0.084739 0.162417 0.638628 O\n0.381262 0.266178 0.582056 O\n0.528515 0.046230 0.425982 O\n0.762418 0.038398 0.666668 O\n0.623897 0.732587 0.916379 O\n0.239180 0.962380 0.333894 O\n0.576116 0.159623 0.122529 O\n0.229398 0.960292 0.834423 O\n0.917300 0.837914 0.361462 O\n0.266773 0.040072 0.665713 O\n0.803189 0.605414 0.944251 O\n0.000733 0.499450 0.999674 O\n0.503264 0.500364 0.499615 O\n0.395098 0.328357 0.438811 O\n0.382737 0.213353 0.733243 O\n0.197665 0.394086 0.554207 O\n0.887185 0.265717 0.081668 O\n0.619066 0.787320 0.267107 O\n0.816042 0.154057 0.878300 O\n0.416164 0.841957 0.378472 O\n0.115174 0.734522 0.919188 O\n0.951273 0.385207 0.294532 O\n0.662477 0.845487 0.621504 O\n0.197669 0.394423 0.055838 O\n0.669666 0.846298 0.122800 O\n0.171665 0.847235 0.623749 O\n0.500865 0.499917 0.999788 O\n0.732494 0.961054 0.334477 O\n0.186490 0.845269 0.120593 O\n0.137360 0.266260 0.327231 O\n0.494628 0.439865 0.645575 O\n0.017422 0.047396 0.917121 O\n0.078400 0.161696 0.138512 O\n0.617571 0.672773 0.060044 O\n0.158399 0.789236 0.265651 O\n0.167901 0.785971 0.767765 O\n0.826776 0.154366 0.377619 O\n",
"nsites": 140,
"nelements": 2,
"elements": [
"Mo",
"O"
],
"chemical_system": "Mo-O",
"density": 4.065379359931899,
"density_atomic": 0.06697282324162897,
"volume": 2090.4001537295026,
"volume_molar": 8.991917121774788,
"formula_full": "Mo36 O104",
"formula_reduced": "Mo9O26",
"formula_anonymous": "A9B26",
"energy": -1175.79546706,
"energy_per_atom": -8.398539050428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -989.07546706,
"band_gap": 0.4984000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0015787,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.550000Z",
"spacegroup": 15
},
{
"id": "mp-1078741",
"created_at": "2022-09-04T14:42:44.411445Z",
"structure_string": "Ba2 Cu1 Os1 O6\n1.0\n-2.871540 2.871540 4.387932\n2.871540 -2.871540 4.387932\n2.871540 2.871540 -4.387932\nBa Cu Os O\n2 1 1 6\ndirect\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500000 Ba\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Os\n0.278411 0.278411 0.000000 O\n0.721589 0.721589 0.000000 O\n0.721304 0.754312 0.475616 O\n0.278696 0.245688 0.524384 O\n0.754312 0.278696 0.033008 O\n0.245688 0.721304 0.966992 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Cu",
"Os",
"O"
],
"chemical_system": "Ba-Cu-O-Os",
"density": 7.164414977040089,
"density_atomic": 0.0690955979274701,
"volume": 144.72702024370693,
"volume_molar": 8.71566487682973,
"formula_full": "Ba2 Cu1 Os1 O6",
"formula_reduced": "Ba2CuOsO6",
"formula_anonymous": "ABC2D6",
"energy": -69.97111845,
"energy_per_atom": -6.997111845000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.84911845,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0011331,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.858000Z",
"spacegroup": 87
},
{
"id": "mp-26834",
"created_at": "2022-09-04T14:42:44.350663Z",
"structure_string": "V2 P8 O24\n1.0\n6.269276 8.450511 0.000000\n-6.269276 8.450511 0.000000\n0.000000 0.994750 5.148081\nV P O\n2 8 24\ndirect\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.360124 0.795042 0.322574 P\n0.795042 0.360124 0.322574 P\n0.693140 0.933709 0.963422 P\n0.933709 0.693140 0.963422 P\n0.066291 0.306860 0.036578 P\n0.639876 0.204958 0.677426 P\n0.204958 0.639876 0.677426 P\n0.306860 0.066291 0.036578 P\n0.425808 0.859576 0.497486 O\n0.859576 0.425808 0.497486 O\n0.226777 0.773223 0.500000 O\n0.773223 0.226777 0.500000 O\n0.658241 0.915254 0.254068 O\n0.915254 0.658241 0.254068 O\n0.442854 0.683742 0.185714 O\n0.683742 0.442854 0.185714 O\n0.282945 0.923560 0.128986 O\n0.923560 0.282945 0.128986 O\n0.840872 0.840872 0.894738 O\n0.401606 0.092898 0.198880 O\n0.092898 0.401606 0.198880 O\n0.907102 0.598394 0.801120 O\n0.598394 0.907102 0.801120 O\n0.159128 0.159128 0.105262 O\n0.076440 0.717055 0.871014 O\n0.574192 0.140424 0.502514 O\n0.316258 0.557146 0.814286 O\n0.557146 0.316258 0.814286 O\n0.084746 0.341759 0.745932 O\n0.341759 0.084746 0.745932 O\n0.140424 0.574192 0.502514 O\n0.717055 0.076440 0.871014 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"V",
"P",
"O"
],
"chemical_system": "O-P-V",
"density": 2.2334047668681567,
"density_atomic": 0.062330870004793426,
"volume": 545.4761019280703,
"volume_molar": 9.661570197138078,
"formula_full": "V2 P8 O24",
"formula_reduced": "V(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -266.30184109,
"energy_per_atom": -7.832407090882352,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.41384109,
"band_gap": 1.3937,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0008609,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.890000Z",
"spacegroup": 12
},
{
"id": "mp-1177451",
"created_at": "2022-09-04T14:42:44.361069Z",
"structure_string": "Li4 Cr3 Cu1 P4 O16\n1.0\n6.243625 0.000000 0.000000\n0.000000 4.769014 0.000000\n0.000000 0.006617 10.220450\nLi Cr Cu P O\n4 3 1 4 16\ndirect\n0.255999 0.003734 0.995329 Li\n0.744001 0.003734 0.995329 Li\n0.744641 0.500104 0.502935 Li\n0.255359 0.500104 0.502935 Li\n0.500000 0.459485 0.215420 Cr\n0.000000 0.531245 0.780254 Cr\n0.000000 0.956754 0.282634 Cr\n0.500000 0.042294 0.713835 Cu\n0.000000 0.084079 0.595878 P\n0.000000 0.417902 0.093177 P\n0.500000 0.580526 0.905678 P\n0.500000 0.917068 0.406294 P\n0.000000 0.193478 0.452022 O\n0.197269 0.222324 0.665539 O\n0.802731 0.222324 0.665539 O\n0.500000 0.241877 0.398188 O\n0.500000 0.256725 0.903749 O\n0.198631 0.283548 0.161226 O\n0.801369 0.283548 0.161226 O\n0.000000 0.304044 0.949614 O\n0.500000 0.701622 0.048739 O\n0.702615 0.711254 0.838957 O\n0.297385 0.711254 0.838957 O\n0.000000 0.742028 0.100357 O\n0.000000 0.759272 0.602692 O\n0.699155 0.783656 0.337406 O\n0.300845 0.783656 0.337406 O\n0.500000 0.802362 0.548684 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Cr",
"Cu",
"P",
"O"
],
"chemical_system": "Cr-Cu-Li-O-P",
"density": 3.4222242734544275,
"density_atomic": 0.0920073675500109,
"volume": 304.32345523613105,
"volume_molar": 6.545281014291215,
"formula_full": "Li4 Cr3 Cu1 P4 O16",
"formula_reduced": "Li4Cr3Cu(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -210.94042282,
"energy_per_atom": -7.5335865292857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.95142282,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9816355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.909000Z",
"spacegroup": 6
},
{
"id": "mp-759373",
"created_at": "2022-09-04T14:42:44.375014Z",
"structure_string": "Li4 Co13 O28\n1.0\n7.447412 0.000000 0.000000\n-2.194622 7.927767 0.000000\n-2.136829 -2.233306 7.934739\nLi Co O\n4 13 28\ndirect\n0.197909 0.146282 0.328667 Li\n0.998478 0.494681 0.010118 Li\n0.778028 0.864661 0.652716 Li\n0.080910 0.732814 0.793703 Li\n0.717528 0.140221 0.862652 Co\n0.356341 0.076837 0.936599 Co\n0.071681 0.209028 0.790495 Co\n0.778598 0.348055 0.636138 Co\n0.430804 0.294435 0.721621 Co\n0.144265 0.431268 0.574052 Co\n0.501002 0.501268 0.501274 Co\n0.852773 0.562796 0.420829 Co\n0.568940 0.705467 0.277645 Co\n0.221084 0.653288 0.364442 Co\n0.929255 0.787290 0.206438 Co\n0.646253 0.924684 0.068092 Co\n0.285768 0.861954 0.142520 Co\n0.905423 0.996141 0.199230 O\n0.796088 0.126629 0.665172 O\n0.443387 0.074832 0.745191 O\n0.980533 0.242964 0.967448 O\n0.296302 0.080079 0.133151 O\n0.706034 0.365690 0.833997 O\n0.631457 0.148141 0.049682 O\n0.342501 0.297306 0.910426 O\n0.507200 0.277481 0.524182 O\n0.160855 0.212848 0.596516 O\n0.870740 0.345210 0.451427 O\n0.049991 0.434702 0.763622 O\n0.412156 0.510784 0.691773 O\n0.778542 0.578466 0.619679 O\n0.229513 0.425282 0.383971 O\n0.586158 0.488419 0.308382 O\n0.951185 0.565658 0.237411 O\n0.125165 0.651825 0.552719 O\n0.839506 0.784190 0.400768 O\n0.495218 0.724740 0.477045 O\n0.655925 0.702828 0.087507 O\n0.366826 0.851781 0.947954 O\n0.295396 0.635178 0.169270 O\n0.705568 0.921603 0.867446 O\n0.024034 0.753181 0.027755 O\n0.559807 0.926251 0.255191 O\n0.202062 0.871239 0.336487 O\n0.093477 0.996743 0.797420 O\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.401892013865018,
"density_atomic": 0.09605580368633294,
"volume": 468.4776793596565,
"volume_molar": 6.269418951159997,
"formula_full": "Li4 Co13 O28",
"formula_reduced": "Li4Co13O28",
"formula_anonymous": "A4B13C28",
"energy": -295.06973287,
"energy_per_atom": -6.557105174888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.53973287,
"band_gap": 0.2339999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0193969,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.473000Z",
"spacegroup": 1
},
{
"id": "mp-1245705",
"created_at": "2022-09-04T14:42:44.648488Z",
"structure_string": "Mg4 Co4 N4\n1.0\n7.664638 0.000000 0.000000\n0.000000 3.476147 0.000000\n0.000000 0.000000 5.437982\nMg Co N\n4 4 4\ndirect\n0.675924 0.250000 0.422051 Mg\n0.175924 0.250000 0.077949 Mg\n0.324076 0.750000 0.577949 Mg\n0.824076 0.750000 0.922051 Mg\n0.554137 0.250000 0.870721 Co\n0.054137 0.250000 0.629279 Co\n0.445863 0.750000 0.129279 Co\n0.945863 0.750000 0.370721 Co\n0.940587 0.250000 0.277369 N\n0.440587 0.250000 0.222631 N\n0.059413 0.750000 0.722631 N\n0.559413 0.750000 0.777369 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mg",
"Co",
"N"
],
"chemical_system": "Co-Mg-N",
"density": 4.458085086464773,
"density_atomic": 0.08282352277728963,
"volume": 144.88637524230523,
"volume_molar": 7.271051215961178,
"formula_full": "Mg4 Co4 N4",
"formula_reduced": "MgCoN",
"formula_anonymous": "ABC",
"energy": -71.49660112000001,
"energy_per_atom": -5.958050093333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.05260112,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008382,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.745000Z",
"spacegroup": 62
},
{
"id": "mp-1188151",
"created_at": "2022-09-04T14:42:44.652354Z",
"structure_string": "Sm3 Ga6 Co9\n1.0\n0.000000 0.000000 -3.850132\n-4.532595 -7.850684 0.000000\n-4.519948 7.843383 0.000000\nSm Ga Co\n3 6 9\ndirect\n0.000000 0.999991 0.000000 Sm\n0.500000 0.333568 0.667140 Sm\n0.500000 0.666428 0.332860 Sm\n0.500000 0.314681 0.000000 Ga\n0.500000 0.685601 0.685559 Ga\n0.500000 0.000042 0.314441 Ga\n0.500000 0.685309 0.000000 Ga\n0.500000 0.314386 0.314442 Ga\n0.500000 0.999944 0.685558 Ga\n0.000000 0.499995 0.000000 Co\n0.000000 0.499992 0.500000 Co\n0.000000 0.999992 0.500000 Co\n0.000000 0.183339 0.366690 Co\n0.000000 0.183285 0.816487 Co\n0.000000 0.633194 0.816488 Co\n0.000000 0.816649 0.633310 Co\n0.000000 0.366798 0.183513 Co\n0.000000 0.816706 0.183512 Co\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Sm",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Sm",
"density": 8.499019873259702,
"density_atomic": 0.06581442099518994,
"volume": 273.4962904454562,
"volume_molar": 9.150184213335448,
"formula_full": "Sm3 Ga6 Co9",
"formula_reduced": "SmGa2Co3",
"formula_anonymous": "AB2C3",
"energy": -102.63172647000002,
"energy_per_atom": -5.701762581666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.63172647000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7179005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.349000Z",
"spacegroup": 191
},
{
"id": "mp-32742",
"created_at": "2022-09-04T14:42:44.335267Z",
"structure_string": "U16 N25\n1.0\n5.328164 -7.544750 0.000000\n5.328164 7.544750 0.000000\n-5.355300 0.000000 7.525513\nU N\n16 25\ndirect\n0.227334 0.749068 0.978632 U\n0.249755 0.021943 0.769102 U\n0.020834 0.020834 0.020834 U\n0.478207 0.731227 0.751757 U\n0.751757 0.478207 0.731227 U\n0.978632 0.227334 0.749068 U\n0.273582 0.250927 0.506254 U\n0.499098 0.995536 0.500385 U\n0.731227 0.751757 0.478207 U\n0.021943 0.769102 0.249755 U\n0.250927 0.506254 0.273582 U\n0.506254 0.273582 0.250927 U\n0.995536 0.500385 0.499098 U\n0.749068 0.978632 0.227334 U\n0.769102 0.249755 0.021943 U\n0.500385 0.499098 0.995536 U\n0.975482 0.739732 0.977200 N\n0.236462 0.265742 0.759541 N\n0.999448 0.472321 0.735176 N\n0.531612 0.505049 0.761258 N\n0.522866 0.264536 0.994109 N\n0.731494 0.232697 0.762760 N\n0.977200 0.975482 0.739732 N\n0.739732 0.977200 0.975482 N\n0.759541 0.236462 0.265742 N\n0.735176 0.999448 0.472321 N\n0.512876 0.230702 0.480137 N\n0.230702 0.480137 0.512876 N\n0.761258 0.531612 0.505049 N\n0.505049 0.761258 0.531612 N\n0.264536 0.994109 0.522866 N\n0.232697 0.762760 0.731494 N\n0.015067 0.019718 0.268985 N\n0.268985 0.015067 0.019718 N\n0.265742 0.759541 0.236462 N\n0.472321 0.735176 0.999448 N\n0.480137 0.512876 0.230702 N\n0.267388 0.267388 0.267388 N\n0.994109 0.522866 0.264536 N\n0.762760 0.731494 0.232697 N\n0.019718 0.268985 0.015067 N\n",
"nsites": 41,
"nelements": 2,
"elements": [
"U",
"N"
],
"chemical_system": "N-U",
"density": 11.413289736354198,
"density_atomic": 0.06776341946079162,
"volume": 605.0462082085878,
"volume_molar": 8.887008371064349,
"formula_full": "U16 N25",
"formula_reduced": "U16N25",
"formula_anonymous": "A16B25",
"energy": -455.59057611,
"energy_per_atom": -11.11196527097561,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -446.56557611,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.9986615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.187000Z",
"spacegroup": 146
}
]
}