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=nelements&page=10382",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=10380",
"results": [
{
"id": "mp-643099",
"created_at": "2022-09-04T14:45:23.157925Z",
"structure_string": "H6 C1 N4 O3\n1.0\n4.483538 5.453744 0.000000\n-4.483538 5.453744 0.000000\n0.000000 0.609986 3.999237\nH C N O\n6 1 4 3\ndirect\n0.279087 0.689126 0.973670 H\n0.689126 0.279087 0.973670 H\n0.761533 0.537858 0.414898 H\n0.537858 0.761533 0.414898 H\n0.509236 0.883965 0.303486 H\n0.883965 0.509236 0.303486 H\n0.314361 0.314361 0.189156 C\n0.216475 0.216475 0.355326 N\n0.044658 0.920998 0.959316 N\n0.920998 0.044658 0.959316 N\n0.436576 0.436576 0.046640 N\n0.696950 0.696950 0.318314 O\n0.585874 0.334604 0.828762 O\n0.334604 0.585874 0.828762 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.0365321074011775,
"density_atomic": 0.07158224174781812,
"volume": 195.5792338736965,
"volume_molar": 8.412897686574004,
"formula_full": "H6 C1 N4 O3",
"formula_reduced": "H6CN4O3",
"formula_anonymous": "AB3C4D6",
"energy": -78.31993754999999,
"energy_per_atom": -5.594281253571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.81493755,
"band_gap": 2.3977000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004806,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.245000Z",
"spacegroup": 8
},
{
"id": "mp-615173",
"created_at": "2022-09-04T14:45:16.175660Z",
"structure_string": "Cu1 Bi1 W2 O8\n1.0\n5.163723 0.000000 0.000000\n-2.434208 5.614316 0.000000\n-0.194158 -2.268985 5.827509\nCu Bi W O\n1 1 2 8\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Bi\n0.756299 0.018765 0.341546 W\n0.243701 0.981235 0.658454 W\n0.975695 0.813825 0.340681 O\n0.469919 0.800393 0.526139 O\n0.995630 0.251483 0.231439 O\n0.509071 0.232824 0.924850 O\n0.490929 0.767176 0.075150 O\n0.024305 0.186175 0.659319 O\n0.530081 0.199607 0.473861 O\n0.004370 0.748517 0.768561 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Cu",
"Bi",
"W",
"O"
],
"chemical_system": "Bi-Cu-O-W",
"density": 7.550601702463331,
"density_atomic": 0.07102945834631465,
"volume": 168.9439885841762,
"volume_molar": 8.478370665081185,
"formula_full": "Cu1 Bi1 W2 O8",
"formula_reduced": "CuBi(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -95.75442366,
"energy_per_atom": -7.979535305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.38242366,
"band_gap": 1.3224999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001843,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.216000Z",
"spacegroup": 2
},
{
"id": "mp-1247652",
"created_at": "2022-09-04T14:45:16.178711Z",
"structure_string": "Ca32 Mn24 Cr8 O84\n1.0\n10.951522 -0.052073 -0.116135\n-0.069486 15.438185 0.003753\n-0.112295 0.004815 10.955820\nCa Mn Cr O\n32 24 8 84\ndirect\n-0.001061 0.110536 0.507457 Ca\n-0.002152 0.109839 0.006754 Ca\n0.010654 0.624709 0.510613 Ca\n0.018407 0.622256 0.990927 Ca\n0.545478 0.126167 0.479920 Ca\n0.544061 0.129312 0.988554 Ca\n0.529238 0.629188 0.511234 Ca\n0.532066 0.622024 0.974069 Ca\n0.509593 0.386063 0.985082 Ca\n0.498550 0.380750 0.512346 Ca\n0.516355 0.861488 0.985742 Ca\n0.492978 0.867376 0.508530 Ca\n0.963078 0.385860 0.006893 Ca\n0.961072 0.386732 0.500416 Ca\n0.957130 0.880505 0.999242 Ca\n0.969436 0.872746 0.508340 Ca\n0.232040 0.391332 0.248548 Ca\n0.233314 0.402104 0.765849 Ca\n0.227046 0.889318 0.268907 Ca\n0.221065 0.873580 0.736873 Ca\n0.742289 0.377749 0.247195 Ca\n0.730737 0.383445 0.749025 Ca\n0.756126 0.869669 0.253793 Ca\n0.737534 0.867310 0.749321 Ca\n0.226604 0.118825 0.239970 Ca\n0.223574 0.113524 0.736550 Ca\n0.238826 0.625392 0.261185 Ca\n0.264381 0.630623 0.739765 Ca\n0.780709 0.118835 0.254129 Ca\n0.780846 0.119346 0.752004 Ca\n0.782548 0.621371 0.255298 Ca\n0.774402 0.623548 0.756097 Ca\n0.001678 0.500797 0.251337 Mn\n0.996468 0.499014 0.755337 Mn\n0.504920 0.987026 0.235414 Mn\n0.507197 0.992654 0.736932 Mn\n0.505166 0.491080 0.243513 Mn\n0.496432 0.501286 0.748738 Mn\n0.252628 0.514531 0.010103 Mn\n0.237915 0.495948 0.509439 Mn\n0.742628 0.000948 0.997548 Mn\n0.746607 0.998098 0.497276 Mn\n0.751296 0.502958 0.000282 Mn\n0.745883 0.502970 0.501148 Mn\n0.260104 0.756618 0.977383 Mn\n0.250404 0.752032 0.497099 Mn\n0.753949 0.249952 0.002954 Mn\n0.754258 0.249683 0.501635 Mn\n0.753729 0.745562 0.000755 Mn\n0.753186 0.746196 0.505224 Mn\n0.998081 0.751023 0.261314 Mn\n0.997921 0.751157 0.750283 Mn\n0.510268 0.253742 0.253579 Mn\n0.513568 0.247824 0.750504 Mn\n0.518383 0.749468 0.262680 Mn\n0.502380 0.747184 0.747433 Mn\n0.995553 0.997803 0.252974 Cr\n0.995593 0.996003 0.753573 Cr\n0.239168 0.996455 0.014136 Cr\n0.238365 0.002208 0.513194 Cr\n0.267596 0.234835 0.946914 Cr\n0.266876 0.241725 0.446761 Cr\n0.988640 0.253082 0.265177 Cr\n0.986751 0.255226 0.766741 Cr\n0.100561 0.770783 0.607199 O\n0.587057 0.261474 0.091284 O\n0.583984 0.253905 0.587144 O\n0.593784 0.754882 0.108372 O\n0.602899 0.762656 0.603373 O\n0.393298 0.182937 0.354093 O\n0.391689 0.183760 0.856753 O\n0.403499 0.701726 0.365803 O\n0.408905 0.731003 0.896321 O\n0.918473 0.237591 0.420877 O\n0.916602 0.235420 0.921646 O\n0.893816 0.730028 0.406838 O\n0.898713 0.732688 0.901681 O\n0.166049 0.251608 0.305017 O\n0.169262 0.250037 0.813781 O\n0.158793 0.748122 0.336508 O\n0.145001 0.735529 0.850470 O\n0.662138 0.225828 0.351169 O\n0.660687 0.225049 0.854665 O\n0.656832 0.721869 0.354541 O\n0.650004 0.727894 0.855426 O\n0.354729 0.767258 0.641918 O\n0.854635 0.276255 0.150044 O\n0.853859 0.278839 0.652404 O\n0.864942 0.771090 0.142133 O\n0.852766 0.770179 0.648652 O\n0.353718 0.509862 0.164084 O\n0.355891 0.485243 0.639795 O\n0.349071 0.008150 0.165320 O\n0.349944 0.002073 0.663896 O\n0.856435 0.482564 0.147458 O\n0.855762 0.479812 0.647855 O\n0.844596 0.979593 0.142598 O\n0.844601 0.978141 0.644933 O\n0.147505 0.014972 0.359831 O\n0.150295 0.009897 0.861274 O\n0.152407 0.509458 0.355051 O\n0.150821 0.524969 0.861028 O\n0.633515 0.024306 0.345274 O\n0.631083 0.031156 0.849027 O\n0.622701 0.527739 0.360645 O\n0.643386 0.518112 0.856104 O\n0.392895 0.509884 0.903888 O\n0.886440 0.016183 0.393871 O\n0.885068 0.014608 0.895647 O\n0.895966 0.520269 0.390106 O\n0.894449 0.517843 0.899269 O\n0.110339 0.477353 0.105128 O\n0.098245 0.473589 0.617942 O\n0.098802 0.973939 0.107481 O\n0.099714 0.979125 0.608738 O\n0.609039 0.487567 0.104574 O\n0.602594 0.486457 0.611469 O\n0.588443 0.992247 0.082148 O\n0.591848 0.993592 0.582593 O\n0.008460 0.379710 0.288226 O\n0.016137 0.379288 0.801688 O\n0.003025 0.872845 0.292165 O\n0.006386 0.871968 0.793709 O\n0.468610 0.376960 0.298239 O\n0.492364 0.374288 0.773885 O\n0.478295 0.871462 0.289756 O\n0.514591 0.872915 0.778624 O\n0.483952 0.624089 0.719070 O\n0.998429 0.128382 0.216787 O\n0.999117 0.129091 0.720193 O\n0.006585 0.627519 0.212730 O\n0.989924 0.624702 0.717635 O\n0.220201 0.138023 0.030960 O\n0.224671 0.137484 0.532012 O\n0.232828 0.652109 0.055249 O\n0.233159 0.622568 0.525515 O\n0.750154 0.125477 0.042205 O\n0.754344 0.124220 0.538504 O\n0.745487 0.624408 0.040540 O\n0.745564 0.624675 0.543865 O\n0.274538 0.361936 0.485826 O\n0.296687 0.334300 0.017701 O\n0.282925 0.884027 0.470790 O\n0.293917 0.877989 0.990509 O\n0.743510 0.377552 0.461910 O\n0.746875 0.376177 0.964871 O\n0.746033 0.872806 0.463544 O\n0.739876 0.873894 0.965762 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 3.909929153904707,
"density_atomic": 0.07991027800163457,
"volume": 1852.0771507886966,
"volume_molar": 7.536127905695457,
"formula_full": "Ca32 Mn24 Cr8 O84",
"formula_reduced": "Ca8Mn6Cr2O21",
"formula_anonymous": "A2B6C8D21",
"energy": -1153.75011734,
"energy_per_atom": -7.795608900945947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1040.01811734,
"band_gap": 0.0015,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 111.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.824000Z",
"spacegroup": 1
},
{
"id": "mp-642398",
"created_at": "2022-09-04T14:45:16.179074Z",
"structure_string": "Rb4 V4 S4 O24\n1.0\n5.636779 0.000000 0.000000\n0.000000 9.040287 0.000000\n0.000000 0.000000 10.969173\nRb V S O\n4 4 4 24\ndirect\n0.003282 0.688029 0.843765 Rb\n0.496718 0.311971 0.343765 Rb\n0.503282 0.811971 0.156235 Rb\n0.996718 0.188029 0.656235 Rb\n0.540598 0.846884 0.559533 V\n0.040598 0.653116 0.440467 V\n0.459402 0.346884 0.940467 V\n0.959402 0.153116 0.059533 V\n0.518466 0.457785 0.711641 S\n0.981534 0.542215 0.211641 S\n0.018466 0.042215 0.288359 S\n0.481534 0.957785 0.788359 S\n0.199704 0.094903 0.191196 O\n0.800296 0.594903 0.308804 O\n0.709490 0.916105 0.719294 O\n0.552166 0.001328 0.484235 O\n0.965100 0.382405 0.198287 O\n0.947834 0.998672 0.984235 O\n0.675521 0.241426 0.020710 O\n0.545076 0.373280 0.599862 O\n0.290510 0.416105 0.780706 O\n0.824479 0.758574 0.520710 O\n0.324479 0.741426 0.479290 O\n0.175521 0.258574 0.979290 O\n0.209490 0.583895 0.280706 O\n0.045076 0.126720 0.400138 O\n0.790510 0.083895 0.219294 O\n0.954924 0.626720 0.099862 O\n0.034900 0.882405 0.301713 O\n0.454924 0.873280 0.900138 O\n0.300296 0.905097 0.691196 O\n0.699704 0.405097 0.808804 O\n0.447834 0.501328 0.015765 O\n0.534900 0.617595 0.698287 O\n0.052166 0.498672 0.515765 O\n0.465100 0.117595 0.801713 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Rb",
"V",
"S",
"O"
],
"chemical_system": "O-Rb-S-V",
"density": 3.1426755120422354,
"density_atomic": 0.06440437777325557,
"volume": 558.9682137252056,
"volume_molar": 9.350514620608202,
"formula_full": "Rb4 V4 S4 O24",
"formula_reduced": "RbVSO6",
"formula_anonymous": "ABCD6",
"energy": -254.82678877,
"energy_per_atom": -7.078521910277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.53878877,
"band_gap": 1.8148,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018103,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.184000Z",
"spacegroup": 19
},
{
"id": "mp-1518749",
"created_at": "2022-09-04T14:45:14.699329Z",
"structure_string": "Ca4 La2 Sb2 O12\n1.0\n5.906994 0.000000 0.000000\n0.000000 5.906994 -0.000000\n-0.000000 0.000000 8.549324\nCa La Sb O\n4 2 2 12\ndirect\n0.500000 0.000000 0.750000 Ca\n0.000000 0.500000 0.750000 Ca\n0.500000 -0.000000 0.250000 Ca\n0.000000 0.500000 0.250000 Ca\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 -0.000000 La\n0.500000 0.500000 -0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.766922 O\n0.000000 -0.000000 0.733078 O\n0.500000 0.500000 0.233078 O\n0.000000 0.000000 0.266922 O\n0.688360 0.141155 0.500000 O\n0.311640 0.858845 0.500000 O\n0.858845 0.688360 0.500000 O\n0.141155 0.311640 0.500000 O\n0.811640 0.641155 -0.000000 O\n0.188360 0.358845 -0.000000 O\n0.641155 0.188360 -0.000000 O\n0.358845 0.811640 -0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"La",
"Sb",
"O"
],
"chemical_system": "Ca-La-O-Sb",
"density": 4.8631162845496645,
"density_atomic": 0.06704480933421299,
"volume": 298.30795550930134,
"volume_molar": 8.98226248952415,
"formula_full": "Ca4 La2 Sb2 O12",
"formula_reduced": "Ca2LaSbO6",
"formula_anonymous": "ABC2D6",
"energy": -144.23924419,
"energy_per_atom": -7.211962209499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.99524419,
"band_gap": 2.9805,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.928000Z",
"spacegroup": 128
},
{
"id": "mp-19520",
"created_at": "2022-09-04T14:45:16.192981Z",
"structure_string": "Nd4 Ni4 B20 O40\n1.0\n7.651578 0.000000 0.000000\n0.000000 8.697948 -0.509392\n0.000000 0.017655 9.569277\nNd Ni B O\n4 4 20 40\ndirect\n0.681143 0.318903 0.263889 Nd\n0.181144 0.181098 0.236111 Nd\n0.318857 0.681097 0.736110 Nd\n0.818857 0.818903 0.763889 Nd\n0.910673 0.897306 0.372793 Ni\n0.410674 0.602694 0.127208 Ni\n0.089326 0.102694 0.627207 Ni\n0.589327 0.397305 0.872792 Ni\n0.813562 0.569325 0.087502 B\n0.313562 0.930675 0.412498 B\n0.186439 0.430676 0.912497 B\n0.686438 0.069325 0.587502 B\n0.099469 0.658008 0.501040 B\n0.599468 0.841992 0.998959 B\n0.900532 0.341992 0.498960 B\n0.400532 0.158008 0.001041 B\n0.034263 0.779750 0.055417 B\n0.534263 0.720250 0.444584 B\n0.965737 0.220250 0.944583 B\n0.465737 0.279750 0.555416 B\n0.824700 0.016222 0.106846 B\n0.324699 0.483777 0.393154 B\n0.175301 0.983778 0.893155 B\n0.675300 0.516222 0.606846 B\n0.077758 0.588271 0.241089 B\n0.577757 0.911728 0.258911 B\n0.922242 0.411729 0.758911 B\n0.422243 0.088271 0.741090 B\n0.949431 0.261956 0.380881 O\n0.449430 0.238043 0.119120 O\n0.050569 0.738043 0.619119 O\n0.550570 0.761957 0.880880 O\n0.152606 0.002440 0.430762 O\n0.652605 0.497560 0.069238 O\n0.847394 0.997559 0.569238 O\n0.347395 0.502440 0.930762 O\n0.876923 0.684370 0.009756 O\n0.376924 0.815630 0.490244 O\n0.123077 0.315630 0.990245 O\n0.623076 0.184371 0.509756 O\n0.725521 0.956144 0.985589 O\n0.225521 0.543856 0.514412 O\n0.274479 0.043856 0.014411 O\n0.774478 0.456144 0.485588 O\n0.892212 0.172059 0.080872 O\n0.392212 0.327941 0.419128 O\n0.107788 0.827941 0.919127 O\n0.607788 0.672059 0.580873 O\n0.972771 0.914363 0.148368 O\n0.472770 0.585637 0.351633 O\n0.027229 0.085636 0.851632 O\n0.527230 0.414364 0.648367 O\n0.152816 0.684973 0.135116 O\n0.652815 0.815026 0.364884 O\n0.847185 0.315027 0.864883 O\n0.347185 0.184974 0.635116 O\n0.911333 0.515932 0.196058 O\n0.411334 0.984068 0.303943 O\n0.088667 0.484069 0.803942 O\n0.588666 0.015932 0.696057 O\n0.035890 0.687931 0.370868 O\n0.535890 0.812068 0.129132 O\n0.964110 0.312069 0.629131 O\n0.464111 0.187931 0.870868 O\n0.209643 0.468394 0.268023 O\n0.709643 0.031606 0.231978 O\n0.790357 0.531606 0.731977 O\n0.290357 0.968394 0.768023 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Nd",
"Ni",
"B",
"O"
],
"chemical_system": "B-Nd-Ni-O",
"density": 4.3484555057178795,
"density_atomic": 0.10676159338391446,
"volume": 636.9331689858932,
"volume_molar": 5.640737056391052,
"formula_full": "Nd4 Ni4 B20 O40",
"formula_reduced": "NdNi(BO2)5",
"formula_anonymous": "ABC5D10",
"energy": -567.89209428,
"energy_per_atom": -8.351354327647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.24809428,
"band_gap": 1.4747000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9998816,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.174000Z",
"spacegroup": 14
},
{
"id": "mp-1174113",
"created_at": "2022-09-04T14:45:19.586117Z",
"structure_string": "Li4 Mn1 Co3 O8\n1.0\n2.951953 0.000000 0.000000\n-1.230369 4.940532 0.000000\n-0.434916 -1.762033 10.133511\nLi Mn Co O\n4 1 3 8\ndirect\n0.746752 0.496744 0.874967 Li\n0.253248 0.503256 0.125033 Li\n0.749900 0.499230 0.374026 Li\n0.250100 0.500770 0.625974 Li\n0.500000 0.000000 0.000000 Mn\n0.005616 0.005539 0.750307 Co\n0.994384 0.994461 0.249693 Co\n0.500000 0.000000 0.500000 Co\n0.385114 0.775086 0.814759 O\n0.844113 0.764453 0.066206 O\n0.378740 0.769609 0.313446 O\n0.875541 0.773182 0.563435 O\n0.155887 0.235547 0.933794 O\n0.614886 0.224914 0.185241 O\n0.124459 0.226818 0.436565 O\n0.621260 0.230391 0.686554 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.353856923265694,
"density_atomic": 0.10826220900900765,
"volume": 147.78933615393683,
"volume_molar": 5.56255115716228,
"formula_full": "Li4 Mn1 Co3 O8",
"formula_reduced": "Li4MnCo3O8",
"formula_anonymous": "AB3C4D8",
"energy": -105.85173582,
"energy_per_atom": -6.61573348875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.77373582,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9998826,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.403000Z",
"spacegroup": 2
},
{
"id": "mp-1228210",
"created_at": "2022-09-04T14:45:19.594730Z",
"structure_string": "Ca8 Ga6 Fe2 O20\n1.0\n5.444058 0.000000 0.000000\n0.000000 5.667966 0.000000\n0.000000 5.667254 14.806922\nCa Ga Fe O\n8 6 2 20\ndirect\n0.020960 0.635168 0.891598 Ca\n0.520960 0.364832 0.608402 Ca\n0.979800 0.081374 0.391468 Ca\n0.479800 0.918626 0.108532 Ca\n0.979040 0.364832 0.108402 Ca\n0.479040 0.635168 0.391598 Ca\n0.020200 0.918626 0.608532 Ca\n0.520200 0.081374 0.891468 Ca\n0.552082 0.680444 0.750191 Ga\n0.052082 0.319556 0.749809 Ga\n0.447918 0.319556 0.249809 Ga\n0.947918 0.680444 0.250191 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.233563 0.713438 0.015707 O\n0.733563 0.286562 0.484293 O\n0.769614 0.750772 0.515618 O\n0.269614 0.249228 0.984382 O\n0.766437 0.286562 0.984293 O\n0.266437 0.713438 0.515707 O\n0.230386 0.249228 0.484382 O\n0.730386 0.750772 0.015618 O\n0.900545 0.624522 0.750043 O\n0.400545 0.375478 0.749957 O\n0.099455 0.375478 0.249957 O\n0.599455 0.624522 0.250043 O\n0.472122 0.717203 0.857733 O\n0.972122 0.282797 0.642267 O\n0.527108 0.068393 0.358075 O\n0.027108 0.931607 0.141925 O\n0.527878 0.282797 0.142267 O\n0.027878 0.717203 0.357733 O\n0.472892 0.931607 0.641925 O\n0.972892 0.068393 0.858075 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ca",
"Ga",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Ga-O",
"density": 4.254589741222645,
"density_atomic": 0.07879301741233569,
"volume": 456.8932778853562,
"volume_molar": 7.642987865898362,
"formula_full": "Ca8 Ga6 Fe2 O20",
"formula_reduced": "Ca4Ga3FeO10",
"formula_anonymous": "AB3C4D10",
"energy": -247.25370471,
"energy_per_atom": -6.868158464166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.00170471,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0024879,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.124000Z",
"spacegroup": 14
},
{
"id": "mp-850952",
"created_at": "2022-09-04T14:47:12.599807Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n-5.298083 0.000000 0.000000\n-0.353275 -7.846154 0.000000\n2.362202 2.345894 9.018629\nLi Mn B O\n4 6 6 18\ndirect\n0.467152 0.230288 0.082275 Li\n0.873402 0.086960 0.573478 Li\n0.191286 0.438581 0.248063 Li\n0.541269 0.752134 0.906309 Li\n0.769393 0.366705 0.388239 Mn\n0.433774 0.031341 0.707724 Mn\n0.885206 0.300428 0.940301 Mn\n0.107428 0.706740 0.045063 Mn\n0.555818 0.960675 0.284166 Mn\n0.222166 0.625395 0.617283 Mn\n0.005480 0.080868 0.164827 B\n0.650250 0.582181 0.157804 B\n0.321564 0.252037 0.494139 B\n0.684565 0.751524 0.513722 B\n0.349653 0.418741 0.848417 B\n0.986598 0.916683 0.825727 B\n0.767939 0.120970 0.201389 O\n0.121327 0.192339 0.107924 O\n0.851283 0.053184 0.771218 O\n0.895898 0.549957 0.130168 O\n0.560008 0.201013 0.460831 O\n0.537939 0.477345 0.220880 O\n0.207079 0.166146 0.570167 O\n0.507518 0.719398 0.106536 O\n0.192368 0.392678 0.442204 O\n0.824131 0.608066 0.548563 O\n0.470448 0.265086 0.884081 O\n0.777674 0.853050 0.442060 O\n0.453811 0.513990 0.777593 O\n0.456089 0.790937 0.562637 O\n0.128138 0.473779 0.903181 O\n0.142239 0.931606 0.196919 O\n0.877056 0.831115 0.905198 O\n0.228680 0.870259 0.795745 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1458838616712543,
"density_atomic": 0.09069071162321543,
"volume": 374.9005757200004,
"volume_molar": 6.640305994090825,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -274.96525446,
"energy_per_atom": -8.087213366470587,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.59125446,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0007941,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.995000Z",
"spacegroup": 1
},
{
"id": "mp-1199182",
"created_at": "2022-09-04T14:45:19.607036Z",
"structure_string": "K8 Cu16 Sb8 Se24\n1.0\n10.998224 0.000000 0.000000\n0.000000 6.790206 0.000000\n0.000000 6.466318 18.847557\nK Cu Sb Se\n8 16 8 24\ndirect\n0.367496 0.514685 0.786036 K\n0.132504 0.514685 0.286036 K\n0.632504 0.485315 0.213964 K\n0.867496 0.485315 0.713964 K\n0.371093 0.010558 0.288997 K\n0.128907 0.010558 0.788997 K\n0.628907 0.989442 0.711003 K\n0.871093 0.989442 0.211003 K\n0.363182 0.352722 0.629539 Cu\n0.136818 0.352722 0.129539 Cu\n0.636818 0.647278 0.370461 Cu\n0.863182 0.647278 0.870461 Cu\n0.168970 0.056669 0.444989 Cu\n0.331030 0.056669 0.944989 Cu\n0.831030 0.943331 0.555011 Cu\n0.668970 0.943331 0.055011 Cu\n0.036877 0.339153 0.582111 Cu\n0.463123 0.339153 0.082111 Cu\n0.963123 0.660847 0.417889 Cu\n0.536877 0.660847 0.917889 Cu\n0.449804 0.832388 0.585225 Cu\n0.050196 0.832388 0.085225 Cu\n0.550196 0.167612 0.414775 Cu\n0.949804 0.167612 0.914775 Cu\n0.144206 0.879761 0.589836 Sb\n0.355794 0.879761 0.089836 Sb\n0.855794 0.120239 0.410164 Sb\n0.644206 0.120239 0.910164 Sb\n0.354330 0.493729 0.482488 Sb\n0.145670 0.493729 0.982488 Sb\n0.645670 0.506271 0.517512 Sb\n0.854330 0.506271 0.017512 Sb\n0.367587 0.899911 0.464378 Se\n0.132413 0.899911 0.964378 Se\n0.632413 0.100089 0.535622 Se\n0.867587 0.100089 0.035622 Se\n0.442496 0.491451 0.357415 Se\n0.057504 0.491451 0.857415 Se\n0.557504 0.508549 0.642585 Se\n0.942496 0.508549 0.142585 Se\n0.951758 0.000090 0.648468 Se\n0.548242 0.000090 0.148468 Se\n0.048242 0.999910 0.351532 Se\n0.451758 0.999910 0.851532 Se\n0.328300 0.978763 0.659127 Se\n0.171700 0.978763 0.159127 Se\n0.671700 0.021237 0.340873 Se\n0.828300 0.021237 0.840873 Se\n0.127557 0.387664 0.464051 Se\n0.372443 0.387664 0.964051 Se\n0.872443 0.612336 0.535949 Se\n0.627557 0.612336 0.035949 Se\n0.167489 0.472077 0.657783 Se\n0.332511 0.472077 0.157783 Se\n0.832511 0.527923 0.342217 Se\n0.667489 0.527923 0.842217 Se\n",
"nsites": 56,
"nelements": 4,
"elements": [
"K",
"Cu",
"Sb",
"Se"
],
"chemical_system": "Cu-K-Sb-Se",
"density": 4.9533316662169256,
"density_atomic": 0.039785740980775135,
"volume": 1407.539450554905,
"volume_molar": 15.136429815169102,
"formula_full": "K8 Cu16 Sb8 Se24",
"formula_reduced": "KCu2SbSe3",
"formula_anonymous": "ABC2D3",
"energy": -227.51729483000005,
"energy_per_atom": -4.062808836250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.18929483,
"band_gap": 0.6955000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.248000Z",
"spacegroup": 14
},
{
"id": "mp-1113755",
"created_at": "2022-09-04T14:45:19.615823Z",
"structure_string": "K1 Rb2 Pd1 F6\n1.0\n0.000000 4.581217 4.581217\n4.581217 0.000000 4.581217\n4.581217 4.581217 0.000000\nK Rb Pd F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Pd\n0.224922 0.224922 0.775078 F\n0.224922 0.775078 0.775078 F\n0.775078 0.775078 0.224922 F\n0.224922 0.775078 0.224922 F\n0.775078 0.224922 0.775078 F\n0.775078 0.224922 0.224922 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Pd",
"F"
],
"chemical_system": "F-K-Pd-Rb",
"density": 3.717007962937845,
"density_atomic": 0.05200288206425961,
"volume": 192.29703437673064,
"volume_molar": 11.580398087472307,
"formula_full": "K1 Rb2 Pd1 F6",
"formula_reduced": "KRb2PdF6",
"formula_anonymous": "ABC2D6",
"energy": -44.51228435,
"energy_per_atom": -4.451228435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.74028435,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9997861,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.039000Z",
"spacegroup": 225
},
{
"id": "mp-1193478",
"created_at": "2022-09-04T14:45:16.207292Z",
"structure_string": "Rb4 Mn4 Cl12 O8\n1.0\n7.050344 0.000000 0.000000\n0.000000 9.291690 0.000000\n0.000000 0.000000 11.134832\nRb Mn Cl O\n4 4 12 8\ndirect\n0.000000 0.750000 0.635987 Rb\n0.000000 0.250000 0.864013 Rb\n0.000000 0.250000 0.364013 Rb\n0.000000 0.750000 0.135987 Rb\n0.558695 0.500000 0.750000 Mn\n0.441305 0.000000 0.750000 Mn\n0.441305 0.500000 0.250000 Mn\n0.558695 0.000000 0.250000 Mn\n0.772413 0.578630 0.892802 Cl\n0.227587 0.921370 0.892802 Cl\n0.227587 0.078630 0.607198 Cl\n0.772413 0.421370 0.607198 Cl\n0.227587 0.421370 0.107198 Cl\n0.772413 0.078630 0.107198 Cl\n0.772413 0.921370 0.392802 Cl\n0.227587 0.578630 0.392802 Cl\n0.500000 0.750000 0.651993 Cl\n0.500000 0.250000 0.848007 Cl\n0.500000 0.250000 0.348007 Cl\n0.500000 0.750000 0.151993 Cl\n0.279180 0.529351 0.803217 O\n0.720820 0.970649 0.803217 O\n0.720820 0.029351 0.696783 O\n0.279180 0.470649 0.696783 O\n0.720820 0.470649 0.196783 O\n0.279180 0.029351 0.196783 O\n0.279180 0.970649 0.303217 O\n0.720820 0.529351 0.303217 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Rb",
"Mn",
"Cl",
"O"
],
"chemical_system": "Cl-Mn-O-Rb",
"density": 2.53837940182111,
"density_atomic": 0.03838568923050853,
"volume": 729.4385111039221,
"volume_molar": 15.688504962973724,
"formula_full": "Rb4 Mn4 Cl12 O8",
"formula_reduced": "RbMnCl3O2",
"formula_anonymous": "ABC2D3",
"energy": -132.98059021,
"energy_per_atom": -4.749306793214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.02059021,
"band_gap": 0.4841,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9470806,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.585000Z",
"spacegroup": 54
}
]
}