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=-volume&page=114",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume&page=112",
"results": [
{
"id": "mp-558088",
"created_at": "2022-09-04T14:39:05.641321Z",
"structure_string": "Al18 P18 O72\n1.0\n16.222783 9.372556 0.000000\n-16.222783 9.372556 0.000000\n0.000000 0.004039 8.528252\nAl P O\n18 18 72\ndirect\n0.316630 0.493368 0.262587 Al\n0.574116 0.990880 0.761898 Al\n0.662182 0.166676 0.263514 Al\n0.493368 0.316630 0.262587 Al\n0.416562 0.989805 0.261122 Al\n0.564422 0.564422 0.264459 Al\n0.155564 0.492630 0.764540 Al\n0.485083 0.813813 0.264469 Al\n0.166676 0.662182 0.263514 Al\n0.404713 0.404713 0.762686 Al\n0.481804 0.650627 0.764105 Al\n0.813813 0.485083 0.264469 Al\n0.990880 0.574116 0.761898 Al\n0.989805 0.416562 0.261122 Al\n0.327095 0.820340 0.764275 Al\n0.650627 0.481804 0.764105 Al\n0.492630 0.155564 0.764540 Al\n0.820340 0.327095 0.764275 Al\n0.158512 0.494498 0.389375 P\n0.313989 0.491797 0.890658 P\n0.325595 0.821101 0.388529 P\n0.988043 0.413015 0.886540 P\n0.662266 0.167598 0.890894 P\n0.403100 0.403100 0.389172 P\n0.576991 0.990945 0.390000 P\n0.990945 0.576991 0.390000 P\n0.482026 0.652572 0.388676 P\n0.821101 0.325595 0.388529 P\n0.566232 0.566232 0.885086 P\n0.491797 0.313989 0.890658 P\n0.167598 0.662266 0.890894 P\n0.494498 0.158512 0.389375 P\n0.486848 0.812715 0.890095 P\n0.413015 0.988043 0.886540 P\n0.812715 0.486848 0.890095 P\n0.652572 0.482026 0.388676 P\n0.388570 0.804986 0.301890 O\n0.488438 0.291555 0.064478 O\n0.589876 0.404238 0.298865 O\n0.471412 0.629431 0.563255 O\n0.629431 0.471412 0.563255 O\n0.080211 0.647553 0.858554 O\n0.600142 0.995892 0.564025 O\n0.491256 0.796858 0.065195 O\n0.173744 0.585569 0.849537 O\n0.796858 0.491256 0.065195 O\n0.494384 0.739294 0.370490 O\n0.347465 0.834265 0.563463 O\n0.909191 0.331044 0.848298 O\n0.495689 0.139650 0.563915 O\n0.480023 0.989147 0.779598 O\n0.420247 0.329651 0.852916 O\n0.683128 0.188686 0.064591 O\n0.176329 0.576398 0.313092 O\n0.382949 0.382949 0.563754 O\n0.558330 0.899067 0.847108 O\n0.995892 0.600142 0.564025 O\n0.647553 0.080211 0.858554 O\n0.083597 0.421529 0.308221 O\n0.899067 0.558330 0.847108 O\n0.390487 0.575958 0.855059 O\n0.066763 0.408951 0.851431 O\n0.739294 0.494384 0.370490 O\n0.435604 0.987163 0.060329 O\n0.484744 0.484744 0.372302 O\n0.911326 0.567533 0.317987 O\n0.327648 0.898512 0.318849 O\n0.233540 0.483108 0.372316 O\n0.575958 0.390487 0.855059 O\n0.066840 0.644895 0.303628 O\n0.576398 0.176329 0.313092 O\n0.333762 0.411536 0.310239 O\n0.644895 0.066840 0.303628 O\n0.404238 0.589876 0.298865 O\n0.548644 0.548644 0.061751 O\n0.238485 0.747603 0.369308 O\n0.834265 0.347465 0.563463 O\n0.735405 0.229240 0.791286 O\n0.497331 0.497331 0.786549 O\n0.989147 0.480023 0.779598 O\n0.421529 0.083597 0.308221 O\n0.229240 0.735405 0.791286 O\n0.411536 0.333762 0.310239 O\n0.567533 0.911326 0.317987 O\n0.804605 0.402605 0.853618 O\n0.241086 0.480694 0.791012 O\n0.139650 0.495689 0.563915 O\n0.585569 0.173744 0.849537 O\n0.329651 0.420247 0.852916 O\n0.990182 0.494796 0.374612 O\n0.408951 0.066763 0.851431 O\n0.188686 0.683128 0.064591 O\n0.651774 0.558607 0.321782 O\n0.568209 0.647247 0.842316 O\n0.494796 0.990182 0.374612 O\n0.898512 0.327648 0.318849 O\n0.402605 0.804605 0.853618 O\n0.747603 0.238485 0.369308 O\n0.496844 0.749018 0.794532 O\n0.483108 0.233540 0.372316 O\n0.804986 0.388570 0.301890 O\n0.558607 0.651774 0.321782 O\n0.331044 0.909191 0.848298 O\n0.291555 0.488438 0.064478 O\n0.480694 0.241086 0.791012 O\n0.987163 0.435604 0.060329 O\n0.647247 0.568209 0.842316 O\n0.749018 0.496844 0.794532 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.4055306269749552,
"density_atomic": 0.04164379808638672,
"volume": 2593.423389863784,
"volume_molar": 14.46107472595932,
"formula_full": "Al18 P18 O72",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -855.4146394100001,
"energy_per_atom": -7.920505920462964,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -805.95063941,
"band_gap": 5.6341,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0425185,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.233000Z",
"spacegroup": 8
},
{
"id": "mp-647075",
"created_at": "2022-09-04T14:45:34.851992Z",
"structure_string": "Zn64 S64\n1.0\n1.927566 -3.338643 0.000000\n1.927566 3.338643 0.000000\n0.000000 0.000000 201.489876\nZn S\n64 64\ndirect\n0.333333 0.666667 0.921876 Zn\n0.000000 0.000000 0.421877 Zn\n0.333333 0.666667 0.875000 Zn\n0.333333 0.666667 0.749999 Zn\n0.666667 0.333333 0.593749 Zn\n0.000000 0.000000 0.187500 Zn\n0.666667 0.333333 0.500000 Zn\n0.333333 0.666667 0.015628 Zn\n0.000000 0.000000 0.468749 Zn\n0.666667 0.333333 0.843749 Zn\n0.333333 0.666667 0.953129 Zn\n0.333333 0.666667 0.671877 Zn\n0.333333 0.666667 0.781252 Zn\n0.333333 0.666667 0.531250 Zn\n0.666667 0.333333 0.171877 Zn\n0.666667 0.333333 0.890627 Zn\n0.666667 0.333333 0.218749 Zn\n0.000000 0.000000 0.281251 Zn\n0.000000 0.000000 0.234377 Zn\n0.333333 0.666667 0.156251 Zn\n0.000000 0.000000 0.515627 Zn\n0.000000 0.000000 0.609376 Zn\n0.333333 0.666667 0.296878 Zn\n0.333333 0.666667 0.484376 Zn\n0.666667 0.333333 0.125000 Zn\n0.333333 0.666667 0.828127 Zn\n0.333333 0.666667 0.109377 Zn\n0.666667 0.333333 0.031250 Zn\n0.666667 0.333333 0.687499 Zn\n0.000000 0.000000 0.093749 Zn\n0.000000 0.000000 0.812500 Zn\n0.666667 0.333333 0.453127 Zn\n0.333333 0.666667 0.625000 Zn\n0.333333 0.666667 0.703128 Zn\n0.000000 0.000000 0.375000 Zn\n0.666667 0.333333 0.984375 Zn\n0.000000 0.000000 0.968748 Zn\n0.000000 0.000000 0.046878 Zn\n0.333333 0.666667 0.203127 Zn\n0.000000 0.000000 0.859376 Zn\n0.666667 0.333333 0.265628 Zn\n0.666667 0.333333 0.078127 Zn\n0.333333 0.666667 0.343749 Zn\n0.666667 0.333333 0.359377 Zn\n0.666667 0.333333 0.546878 Zn\n0.666667 0.333333 0.734376 Zn\n0.000000 0.000000 0.000002 Zn\n0.333333 0.666667 0.437500 Zn\n0.333333 0.666667 0.390627 Zn\n0.000000 0.000000 0.140627 Zn\n0.666667 0.333333 0.937499 Zn\n0.666667 0.333333 0.312500 Zn\n0.000000 0.000000 0.562500 Zn\n0.000000 0.000000 0.906251 Zn\n0.000000 0.000000 0.718749 Zn\n0.666667 0.333333 0.640627 Zn\n0.666667 0.333333 0.406251 Zn\n0.333333 0.666667 0.062500 Zn\n0.666667 0.333333 0.796878 Zn\n0.000000 0.000000 0.656251 Zn\n0.000000 0.000000 0.328127 Zn\n0.333333 0.666667 0.250000 Zn\n0.000000 0.000000 0.765626 Zn\n0.333333 0.666667 0.578127 Zn\n0.666667 0.333333 0.511720 S\n0.666667 0.333333 0.605469 S\n0.333333 0.666667 0.496094 S\n0.333333 0.666667 0.839844 S\n0.000000 0.000000 0.246093 S\n0.333333 0.666667 0.121093 S\n0.000000 0.000000 0.339843 S\n0.000000 0.000000 0.386720 S\n0.000000 0.000000 0.730470 S\n0.666667 0.333333 0.230470 S\n0.333333 0.666667 0.214843 S\n0.333333 0.666667 0.761713 S\n0.666667 0.333333 0.902343 S\n0.666667 0.333333 0.808594 S\n0.000000 0.000000 0.667970 S\n0.000000 0.000000 0.058593 S\n0.333333 0.666667 0.074220 S\n0.000000 0.000000 0.152344 S\n0.333333 0.666667 0.683587 S\n0.000000 0.000000 0.480470 S\n0.333333 0.666667 0.261720 S\n0.333333 0.666667 0.792969 S\n0.333333 0.666667 0.167970 S\n0.666667 0.333333 0.699226 S\n0.333333 0.666667 0.402343 S\n0.000000 0.000000 0.433593 S\n0.000000 0.000000 0.917970 S\n0.333333 0.666667 0.308594 S\n0.333333 0.666667 0.027344 S\n0.333333 0.666667 0.589844 S\n0.000000 0.000000 0.980463 S\n0.333333 0.666667 0.933587 S\n0.666667 0.333333 0.949226 S\n0.000000 0.000000 0.011719 S\n0.666667 0.333333 0.277344 S\n0.000000 0.000000 0.824221 S\n0.000000 0.000000 0.621093 S\n0.666667 0.333333 0.464843 S\n0.333333 0.666667 0.964841 S\n0.666667 0.333333 0.558594 S\n0.666667 0.333333 0.371094 S\n0.666667 0.333333 0.746094 S\n0.000000 0.000000 0.292970 S\n0.666667 0.333333 0.652343 S\n0.666667 0.333333 0.042970 S\n0.333333 0.666667 0.886720 S\n0.000000 0.000000 0.871094 S\n0.333333 0.666667 0.636720 S\n0.666667 0.333333 0.855469 S\n0.000000 0.000000 0.527343 S\n0.333333 0.666667 0.355469 S\n0.000000 0.000000 0.777350 S\n0.666667 0.333333 0.324220 S\n0.333333 0.666667 0.449220 S\n0.000000 0.000000 0.105470 S\n0.333333 0.666667 0.714842 S\n0.666667 0.333333 0.417970 S\n0.666667 0.333333 0.089844 S\n0.666667 0.333333 0.996101 S\n0.000000 0.000000 0.199221 S\n0.000000 0.000000 0.574220 S\n0.666667 0.333333 0.183594 S\n0.333333 0.666667 0.542970 S\n0.666667 0.333333 0.136720 S\n",
"nsites": 128,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9944353340978545,
"density_atomic": 0.04935685792512427,
"volume": 2593.357952286581,
"volume_molar": 12.20122392948059,
"formula_full": "Zn64 S64",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -481.32718453,
"energy_per_atom": -3.760368629140625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.13518453,
"band_gap": 1.9988,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004289,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.800000Z",
"spacegroup": 156
},
{
"id": "mp-1196526",
"created_at": "2022-09-04T14:48:00.998022Z",
"structure_string": "Nb24 I44\n1.0\n11.634566 0.000000 0.000000\n0.000000 13.867474 0.000000\n0.000000 0.000000 16.071367\nNb I\n24 44\ndirect\n0.904851 0.272458 0.604625 Nb\n0.404851 0.727542 0.395375 Nb\n0.404851 0.227542 0.104625 Nb\n0.904851 0.772458 0.895375 Nb\n0.106792 0.224158 0.402043 Nb\n0.606792 0.775842 0.597957 Nb\n0.606792 0.275842 0.902043 Nb\n0.106792 0.724158 0.097957 Nb\n0.867365 0.171747 0.454276 Nb\n0.367365 0.828253 0.545724 Nb\n0.367365 0.328253 0.954276 Nb\n0.867365 0.671747 0.045724 Nb\n0.128970 0.330067 0.549079 Nb\n0.628970 0.669933 0.450921 Nb\n0.628970 0.169933 0.049079 Nb\n0.128970 0.830067 0.950921 Nb\n0.067957 0.128539 0.549186 Nb\n0.567957 0.871461 0.450814 Nb\n0.567957 0.371461 0.049186 Nb\n0.067957 0.628539 0.950814 Nb\n0.929291 0.369060 0.451034 Nb\n0.429291 0.630940 0.548966 Nb\n0.429291 0.130940 0.951034 Nb\n0.929291 0.869060 0.048966 Nb\n0.842217 0.071417 0.610651 I\n0.342217 0.928583 0.389349 I\n0.342217 0.428583 0.110651 I\n0.842217 0.571417 0.889349 I\n0.152698 0.427627 0.389253 I\n0.652698 0.572373 0.610747 I\n0.652698 0.072373 0.889253 I\n0.152698 0.927627 0.110747 I\n0.968064 0.475122 0.604004 I\n0.468064 0.524878 0.395996 I\n0.468064 0.024878 0.104004 I\n0.968064 0.975122 0.895996 I\n0.022835 0.028240 0.392727 I\n0.522835 0.971760 0.607273 I\n0.522835 0.471760 0.892727 I\n0.022835 0.528240 0.107273 I\n0.099207 0.228604 0.708359 I\n0.599207 0.771396 0.291641 I\n0.599207 0.271396 0.208359 I\n0.099207 0.728604 0.791641 I\n0.912378 0.266597 0.293737 I\n0.412378 0.733403 0.706263 I\n0.412378 0.233403 0.793737 I\n0.912378 0.766597 0.206263 I\n0.702427 0.314156 0.504885 I\n0.202427 0.685844 0.495115 I\n0.202427 0.185844 0.004885 I\n0.702427 0.814156 0.995115 I\n0.299921 0.187490 0.508869 I\n0.799921 0.812510 0.491131 I\n0.799921 0.312510 0.008869 I\n0.299921 0.687490 0.991131 I\n0.164857 0.941878 0.612761 I\n0.664857 0.058122 0.387239 I\n0.664857 0.558122 0.112761 I\n0.164857 0.441878 0.887239 I\n0.817578 0.544519 0.376359 I\n0.317578 0.455481 0.623641 I\n0.317578 0.955481 0.876359 I\n0.817578 0.044519 0.123641 I\n0.765693 0.320675 0.758926 I\n0.265693 0.679325 0.241074 I\n0.265693 0.179325 0.258926 I\n0.765693 0.820675 0.741074 I\n",
"nsites": 68,
"nelements": 2,
"elements": [
"Nb",
"I"
],
"chemical_system": "I-Nb",
"density": 5.003767424685228,
"density_atomic": 0.026224580286256072,
"volume": 2592.9871615767224,
"volume_molar": 22.963725993952778,
"formula_full": "Nb24 I44",
"formula_reduced": "Nb6I11",
"formula_anonymous": "A6B11",
"energy": -357.57113342,
"energy_per_atom": -5.2583990208823534,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.89513342,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.31232,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.195000Z",
"spacegroup": 33
},
{
"id": "mp-1198079",
"created_at": "2022-09-04T14:43:58.864982Z",
"structure_string": "V8 P24 Pb32 O112\n1.0\n-0.006076 0.000000 13.480986\n13.710277 0.000000 -0.453989\n0.000000 14.026957 0.000000\nV P Pb O\n8 24 32 112\ndirect\n0.866228 0.450548 0.606978 V\n0.633772 0.549452 0.106978 V\n0.133772 0.549452 0.393022 V\n0.366228 0.450548 0.893022 V\n0.629908 0.058765 0.590911 V\n0.870092 0.941235 0.090911 V\n0.370092 0.941235 0.409089 V\n0.129908 0.058765 0.909089 V\n0.557790 0.848962 0.512758 P\n0.942210 0.151038 0.012758 P\n0.442210 0.151038 0.487242 P\n0.057790 0.848962 0.987242 P\n0.944821 0.655230 0.517712 P\n0.555179 0.344770 0.017712 P\n0.055179 0.344770 0.482288 P\n0.444821 0.655230 0.982288 P\n0.737621 0.254487 0.701929 P\n0.762379 0.745513 0.201929 P\n0.262379 0.745513 0.298071 P\n0.237621 0.254487 0.798071 P\n0.531391 0.025367 0.842486 P\n0.968609 0.974633 0.342486 P\n0.468609 0.974633 0.157514 P\n0.031391 0.025367 0.657514 P\n0.568486 0.536282 0.349593 P\n0.931514 0.463718 0.849593 P\n0.431514 0.463718 0.650407 P\n0.068486 0.536282 0.150407 P\n0.731724 0.749391 0.771205 P\n0.768276 0.250609 0.271205 P\n0.268276 0.250609 0.228795 P\n0.231724 0.749391 0.728795 P\n0.623177 0.355396 0.487144 Pb\n0.876823 0.644604 0.987144 Pb\n0.376823 0.644604 0.512856 Pb\n0.123177 0.355396 0.012856 Pb\n0.839053 0.504886 0.315191 Pb\n0.660947 0.495114 0.815191 Pb\n0.160947 0.495114 0.684809 Pb\n0.339053 0.504886 0.184809 Pb\n0.858974 0.162892 0.491097 Pb\n0.641026 0.837108 0.991097 Pb\n0.141026 0.837108 0.508903 Pb\n0.358974 0.162892 0.008903 Pb\n0.668045 0.636089 0.547182 Pb\n0.831955 0.363911 0.047182 Pb\n0.331955 0.363911 0.452818 Pb\n0.168045 0.636089 0.952818 Pb\n0.833426 0.868521 0.545755 Pb\n0.666574 0.131479 0.045755 Pb\n0.166574 0.131479 0.454245 Pb\n0.333426 0.868521 0.954245 Pb\n0.985632 0.254686 0.751501 Pb\n0.514368 0.745314 0.251501 Pb\n0.014368 0.745314 0.248499 Pb\n0.485632 0.254686 0.748499 Pb\n0.772296 0.011261 0.790542 Pb\n0.727704 0.988739 0.290542 Pb\n0.227704 0.988739 0.209458 Pb\n0.272296 0.011261 0.709458 Pb\n0.491676 0.778373 0.750251 Pb\n0.008324 0.221627 0.250251 Pb\n0.508324 0.221627 0.249749 Pb\n0.991676 0.778373 0.749749 Pb\n0.837144 0.684621 0.497620 O\n0.662856 0.315379 0.997620 O\n0.162856 0.315379 0.502380 O\n0.337144 0.684621 0.002380 O\n0.664636 0.814151 0.496213 O\n0.835364 0.185849 0.996213 O\n0.335364 0.185849 0.503787 O\n0.164636 0.814151 0.003787 O\n0.497562 0.764644 0.562204 O\n0.002438 0.235356 0.062204 O\n0.502438 0.235356 0.437796 O\n0.997562 0.764644 0.937796 O\n0.510909 0.879572 0.416318 O\n0.989091 0.120428 0.916318 O\n0.489091 0.120428 0.583682 O\n0.010909 0.879572 0.083682 O\n0.792988 0.185136 0.768081 O\n0.707012 0.814864 0.268081 O\n0.207012 0.814864 0.231919 O\n0.292988 0.185136 0.731919 O\n0.999279 0.745445 0.567359 O\n0.500721 0.254555 0.067359 O\n0.000721 0.254555 0.432641 O\n0.499279 0.745445 0.932641 O\n0.672987 0.196912 0.625270 O\n0.827013 0.803088 0.125270 O\n0.327013 0.803088 0.374730 O\n0.172987 0.196912 0.874730 O\n0.559447 0.934451 0.587675 O\n0.940553 0.065549 0.087675 O\n0.440553 0.065549 0.412325 O\n0.059447 0.934451 0.912325 O\n0.995266 0.629452 0.422026 O\n0.504734 0.370548 0.922026 O\n0.004734 0.370548 0.577974 O\n0.495266 0.629452 0.077974 O\n0.835379 0.437621 0.491669 O\n0.664621 0.562379 0.991669 O\n0.164621 0.562379 0.508331 O\n0.335379 0.437621 0.008331 O\n0.553678 0.556119 0.241288 O\n0.946322 0.443881 0.741288 O\n0.446322 0.443881 0.758712 O\n0.053678 0.556119 0.258712 O\n0.598513 0.055096 0.755649 O\n0.901487 0.944904 0.255649 O\n0.401487 0.944904 0.244351 O\n0.098513 0.055096 0.744351 O\n0.529459 0.627984 0.401940 O\n0.970541 0.372016 0.901940 O\n0.470541 0.372016 0.598060 O\n0.029459 0.627984 0.098060 O\n0.679294 0.527266 0.379515 O\n0.820706 0.472734 0.879515 O\n0.320706 0.472734 0.620485 O\n0.179294 0.527266 0.120485 O\n0.654312 0.071858 0.476865 O\n0.845688 0.928142 0.976865 O\n0.345688 0.928142 0.523135 O\n0.154312 0.071858 0.023135 O\n0.763309 0.500034 0.655464 O\n0.736691 0.499966 0.155464 O\n0.236691 0.499966 0.344536 O\n0.263309 0.500034 0.844536 O\n0.667411 0.836139 0.806258 O\n0.832589 0.163861 0.306258 O\n0.332589 0.163861 0.193742 O\n0.167411 0.836139 0.693742 O\n0.948526 0.570148 0.591993 O\n0.551474 0.429852 0.091993 O\n0.051474 0.429852 0.408007 O\n0.448526 0.570148 0.908007 O\n0.822141 0.312104 0.645623 O\n0.677859 0.687896 0.145623 O\n0.177859 0.687896 0.354377 O\n0.322141 0.312104 0.854377 O\n0.666563 0.322319 0.753397 O\n0.833437 0.677681 0.253397 O\n0.333437 0.677681 0.246603 O\n0.166563 0.322319 0.746603 O\n0.478452 0.117679 0.877818 O\n0.021548 0.882321 0.377818 O\n0.521548 0.882321 0.122182 O\n0.978452 0.117679 0.622182 O\n0.454332 0.943178 0.814607 O\n0.045668 0.056822 0.314607 O\n0.545668 0.056822 0.185393 O\n0.954332 0.943178 0.685393 O\n0.743990 0.010665 0.627850 O\n0.756010 0.989335 0.127850 O\n0.256010 0.989335 0.372150 O\n0.243990 0.010665 0.872150 O\n0.512573 0.440901 0.381413 O\n0.987427 0.559099 0.881413 O\n0.487427 0.559099 0.618587 O\n0.012573 0.440901 0.118587 O\n0.601354 0.989995 0.923836 O\n0.898646 0.010005 0.423836 O\n0.398646 0.010005 0.076164 O\n0.101354 0.989995 0.576164 O\n0.657262 0.671765 0.727250 O\n0.842738 0.328235 0.227250 O\n0.342738 0.328235 0.272750 O\n0.157262 0.671765 0.772750 O\n0.806985 0.787537 0.694631 O\n0.693015 0.212463 0.194631 O\n0.193015 0.212463 0.305369 O\n0.306985 0.787537 0.805369 O\n0.790488 0.707603 0.854546 O\n0.709512 0.292397 0.354546 O\n0.209512 0.292397 0.145454 O\n0.290488 0.707603 0.645454 O\n",
"nsites": 176,
"nelements": 4,
"elements": [
"V",
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb-V",
"density": 6.131728971781926,
"density_atomic": 0.06788718439762086,
"volume": 2592.536449429887,
"volume_molar": 8.870806490850796,
"formula_full": "V8 P24 Pb32 O112",
"formula_reduced": "VP3(Pb2O7)2",
"formula_anonymous": "AB3C4D14",
"energy": -1288.4669475300002,
"energy_per_atom": -7.320834929147728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1197.92294753,
"band_gap": 2.2266,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.761000Z",
"spacegroup": 14
},
{
"id": "mp-1205220",
"created_at": "2022-09-04T14:47:10.394080Z",
"structure_string": "In8 Sb16 Pb16 Se52\n1.0\n22.473357 0.000000 0.000000\n0.000000 27.931447 0.000000\n0.000000 0.000000 4.129529\nIn Sb Pb Se\n8 16 16 52\ndirect\n0.000000 0.500000 0.000000 In\n0.500000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.229030 0.343305 0.000000 In\n0.770970 0.656695 0.000000 In\n0.729030 0.156695 0.000000 In\n0.270970 0.843305 0.000000 In\n0.389368 0.415174 0.500000 Sb\n0.610632 0.584826 0.500000 Sb\n0.889368 0.084826 0.500000 Sb\n0.110632 0.915174 0.500000 Sb\n0.153829 0.480103 0.500000 Sb\n0.846171 0.519897 0.500000 Sb\n0.653829 0.019897 0.500000 Sb\n0.346171 0.980103 0.500000 Sb\n0.143675 0.608508 0.000000 Sb\n0.856325 0.391492 0.000000 Sb\n0.643675 0.891492 0.000000 Sb\n0.356325 0.108508 0.000000 Sb\n0.521702 0.343811 0.000000 Sb\n0.478298 0.656189 0.000000 Sb\n0.021702 0.156189 0.000000 Sb\n0.978298 0.843811 0.000000 Sb\n0.123431 0.750515 0.500000 Pb\n0.876569 0.249485 0.500000 Pb\n0.623431 0.749485 0.500000 Pb\n0.376569 0.250515 0.500000 Pb\n0.680479 0.426189 0.500000 Pb\n0.319521 0.573811 0.500000 Pb\n0.180479 0.073811 0.500000 Pb\n0.819521 0.926189 0.500000 Pb\n0.668974 0.270795 0.500000 Pb\n0.331026 0.729205 0.500000 Pb\n0.168974 0.229205 0.500000 Pb\n0.831026 0.770795 0.500000 Pb\n0.967824 0.650666 0.500000 Pb\n0.032176 0.349334 0.500000 Pb\n0.467824 0.849334 0.500000 Pb\n0.532176 0.150666 0.500000 Pb\n0.525092 0.278870 0.500000 Se\n0.474908 0.721130 0.500000 Se\n0.025092 0.221130 0.500000 Se\n0.974908 0.778870 0.500000 Se\n0.249597 0.400408 0.500000 Se\n0.750403 0.599592 0.500000 Se\n0.749597 0.099592 0.500000 Se\n0.250403 0.900408 0.500000 Se\n0.061732 0.684094 0.000000 Se\n0.938268 0.315906 0.000000 Se\n0.561732 0.815906 0.000000 Se\n0.438268 0.184094 0.000000 Se\n0.381618 0.489073 0.000000 Se\n0.618382 0.510927 0.000000 Se\n0.881618 0.010927 0.000000 Se\n0.118382 0.989073 0.000000 Se\n0.082085 0.430735 0.000000 Se\n0.917915 0.569265 0.000000 Se\n0.582085 0.069265 0.000000 Se\n0.417915 0.930735 0.000000 Se\n0.064420 0.550081 0.500000 Se\n0.935580 0.449919 0.500000 Se\n0.564420 0.949919 0.500000 Se\n0.435580 0.050081 0.500000 Se\n0.648901 0.355462 0.000000 Se\n0.351099 0.644538 0.000000 Se\n0.148901 0.144538 0.000000 Se\n0.851099 0.855462 0.000000 Se\n0.879029 0.695699 0.000000 Se\n0.120971 0.304301 0.000000 Se\n0.379029 0.804301 0.000000 Se\n0.620971 0.195699 0.000000 Se\n0.511249 0.429060 0.500000 Se\n0.488751 0.570940 0.500000 Se\n0.011249 0.070940 0.500000 Se\n0.988751 0.929060 0.500000 Se\n0.222128 0.524314 0.000000 Se\n0.777872 0.475686 0.000000 Se\n0.722128 0.975686 0.000000 Se\n0.277872 0.024314 0.000000 Se\n0.395277 0.342856 0.000000 Se\n0.604723 0.657144 0.000000 Se\n0.895277 0.157144 0.000000 Se\n0.104723 0.842856 0.000000 Se\n0.209413 0.646319 0.500000 Se\n0.790587 0.353681 0.500000 Se\n0.709413 0.853681 0.500000 Se\n0.290587 0.146319 0.500000 Se\n0.226643 0.756722 0.000000 Se\n0.773357 0.243278 0.000000 Se\n0.726643 0.743278 0.000000 Se\n0.273357 0.256722 0.000000 Se\n",
"nsites": 92,
"nelements": 4,
"elements": [
"In",
"Sb",
"Pb",
"Se"
],
"chemical_system": "In-Pb-Sb-Se",
"density": 6.590383952789873,
"density_atomic": 0.03549162801839564,
"volume": 2592.1606062228407,
"volume_molar": 16.96777830782704,
"formula_full": "In8 Sb16 Pb16 Se52",
"formula_reduced": "In2Sb4Pb4Se13",
"formula_anonymous": "A2B4C4D13",
"energy": -391.16958106,
"energy_per_atom": -4.251843272391304,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.62558106,
"band_gap": 0.6735000000000007,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.035909,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.259000Z",
"spacegroup": 55
},
{
"id": "mp-571184",
"created_at": "2022-09-04T14:41:04.234146Z",
"structure_string": "Cu8 Mo24 Br56\n1.0\n13.736539 0.000000 0.000000\n0.000000 13.736539 0.000000\n0.000000 0.000000 13.736539\nCu Mo Br\n8 24 56\ndirect\n0.188283 0.188283 0.188283 Cu\n0.811717 0.811717 0.188283 Cu\n0.188283 0.811717 0.811717 Cu\n0.688283 0.688283 0.311717 Cu\n0.688283 0.311717 0.688283 Cu\n0.311717 0.311717 0.311717 Cu\n0.811717 0.188283 0.811717 Cu\n0.311717 0.688283 0.688283 Cu\n0.774417 0.280538 0.380909 Mo\n0.380909 0.774417 0.280538 Mo\n0.719462 0.619091 0.774417 Mo\n0.880909 0.725583 0.780538 Mo\n0.219462 0.880909 0.274417 Mo\n0.780538 0.880909 0.725583 Mo\n0.280538 0.380909 0.774417 Mo\n0.619091 0.774417 0.719462 Mo\n0.719462 0.380909 0.225583 Mo\n0.725583 0.219462 0.119091 Mo\n0.880909 0.274417 0.219462 Mo\n0.219462 0.119091 0.725583 Mo\n0.225583 0.719462 0.380909 Mo\n0.774417 0.719462 0.619091 Mo\n0.780538 0.119091 0.274417 Mo\n0.280538 0.619091 0.225583 Mo\n0.725583 0.780538 0.880909 Mo\n0.225583 0.280538 0.619091 Mo\n0.119091 0.725583 0.219462 Mo\n0.619091 0.225583 0.280538 Mo\n0.274417 0.219462 0.880909 Mo\n0.119091 0.274417 0.780538 Mo\n0.380909 0.225583 0.719462 Mo\n0.274417 0.780538 0.119091 Mo\n0.114356 0.114356 0.885644 Br\n0.566503 0.675915 0.874005 Br\n0.434654 0.188819 0.327781 Br\n0.565346 0.188819 0.672219 Br\n0.827781 0.934654 0.311181 Br\n0.125995 0.566503 0.324085 Br\n0.614356 0.385644 0.385644 Br\n0.172219 0.065346 0.311181 Br\n0.885644 0.885644 0.885644 Br\n0.385644 0.614356 0.385644 Br\n0.625995 0.933497 0.824085 Br\n0.125995 0.433497 0.675915 Br\n0.066503 0.824085 0.374005 Br\n0.065346 0.688819 0.827781 Br\n0.672219 0.434654 0.811181 Br\n0.327781 0.434654 0.188819 Br\n0.566503 0.324085 0.125995 Br\n0.874005 0.433497 0.324085 Br\n0.188819 0.327781 0.434654 Br\n0.614356 0.614356 0.614356 Br\n0.827781 0.065346 0.688819 Br\n0.172219 0.934654 0.688819 Br\n0.625995 0.066503 0.175915 Br\n0.311181 0.827781 0.934654 Br\n0.114356 0.885644 0.114356 Br\n0.933497 0.175915 0.374005 Br\n0.385644 0.385644 0.614356 Br\n0.824085 0.625995 0.933497 Br\n0.688819 0.827781 0.065346 Br\n0.188819 0.672219 0.565346 Br\n0.175915 0.625995 0.066503 Br\n0.688819 0.172219 0.934654 Br\n0.885644 0.114356 0.114356 Br\n0.824085 0.374005 0.066503 Br\n0.675915 0.874005 0.566503 Br\n0.175915 0.374005 0.933497 Br\n0.324085 0.874005 0.433497 Br\n0.066503 0.175915 0.625995 Br\n0.374005 0.933497 0.175915 Br\n0.934654 0.688819 0.172219 Br\n0.065346 0.311181 0.172219 Br\n0.811181 0.672219 0.434654 Br\n0.374005 0.066503 0.824085 Br\n0.433497 0.675915 0.125995 Br\n0.324085 0.125995 0.566503 Br\n0.672219 0.565346 0.188819 Br\n0.311181 0.172219 0.065346 Br\n0.934654 0.311181 0.827781 Br\n0.565346 0.811181 0.327781 Br\n0.433497 0.324085 0.874005 Br\n0.874005 0.566503 0.675915 Br\n0.933497 0.824085 0.625995 Br\n0.675915 0.125995 0.433497 Br\n0.327781 0.565346 0.811181 Br\n0.811181 0.327781 0.565346 Br\n0.434654 0.811181 0.672219 Br\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Cu",
"Mo",
"Br"
],
"chemical_system": "Br-Cu-Mo",
"density": 4.6674490857464885,
"density_atomic": 0.03395085389124494,
"volume": 2591.9819360623783,
"volume_molar": 17.737818257210183,
"formula_full": "Cu8 Mo24 Br56",
"formula_reduced": "CuMo3Br7",
"formula_anonymous": "AB3C7",
"energy": -469.42693823,
"energy_per_atom": -5.334397025340909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -439.52293823,
"band_gap": 1.6912,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013085,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.941000Z",
"spacegroup": 201
},
{
"id": "mp-684036",
"created_at": "2022-09-04T14:43:17.699696Z",
"structure_string": "Ba12 Gd8 P16 S64\n1.0\n10.424321 0.003047 -0.005752\n0.003745 12.821805 0.002310\n-0.010716 0.003508 19.386842\nBa Gd P S\n12 8 16 64\ndirect\n0.210882 0.610396 0.227886 Ba\n0.710879 0.610410 0.272129 Ba\n0.289008 0.110403 0.272103 Ba\n0.710946 0.889576 0.727901 Ba\n0.880963 0.749959 -0.000030 Ba\n0.619083 0.249986 0.500017 Ba\n0.380910 0.750032 0.499977 Ba\n0.119106 0.249997 -0.000002 Ba\n0.789083 0.110365 0.227908 Ba\n0.289120 0.389650 0.727892 Ba\n0.210917 0.889567 0.772108 Ba\n0.789107 0.389656 0.772122 Ba\n0.370962 0.887352 0.073934 Gd\n0.870979 0.887332 0.426113 Gd\n0.371121 0.612715 0.926144 Gd\n0.628987 0.112667 0.926055 Gd\n0.871064 0.612717 0.573895 Gd\n0.129073 0.112689 0.573880 Gd\n0.629019 0.387292 0.073879 Gd\n0.128901 0.387267 0.426154 Gd\n0.995613 0.360770 0.602979 P\n0.495521 0.139203 0.103031 P\n0.004400 0.639243 0.397045 P\n0.504248 0.639232 0.103083 P\n0.995722 0.139325 0.396928 P\n0.939436 0.451602 0.130928 P\n0.060416 0.548429 0.868959 P\n0.439367 0.451639 0.368995 P\n0.439450 0.048350 0.630994 P\n0.495776 0.360794 0.896910 P\n0.560537 0.548379 0.631041 P\n0.060675 0.951572 0.131022 P\n0.504423 0.860778 0.896970 P\n0.560597 0.951624 0.369033 P\n0.004329 0.860640 0.603079 P\n0.939338 0.048396 0.868890 P\n0.566973 0.769114 0.152678 S\n0.294889 0.386760 0.307376 S\n0.388112 0.100136 0.017143 S\n0.819183 0.668110 0.430552 S\n0.933008 0.269183 0.347286 S\n0.704899 0.886752 0.307301 S\n0.388083 0.399860 0.982826 S\n0.319154 0.831929 0.930590 S\n0.931623 0.612043 0.146487 S\n0.795152 0.386764 0.192715 S\n0.205021 0.886725 0.192692 S\n0.680728 0.331870 0.930588 S\n0.881740 0.605345 0.849610 S\n0.881646 0.894657 0.150354 S\n0.180848 0.331917 0.569438 S\n0.506007 0.485509 0.831270 S\n0.066786 0.769101 0.347325 S\n0.611874 0.600134 0.017176 S\n0.111911 0.600044 0.482878 S\n0.993867 0.985502 0.668675 S\n0.431654 0.612001 0.353561 S\n0.117155 0.585934 0.967805 S\n0.118454 0.394624 0.150446 S\n0.506138 0.014530 0.168781 S\n0.431686 0.887974 0.646468 S\n0.118343 0.105311 0.849667 S\n0.883121 0.085987 0.967851 S\n0.617008 0.914049 0.467772 S\n0.931809 0.887987 0.853568 S\n0.618290 0.394609 0.349695 S\n0.611875 0.899850 0.982881 S\n0.433154 0.269140 0.152662 S\n0.993862 0.514550 0.331230 S\n0.204941 0.613234 0.807292 S\n0.819240 0.831937 0.569383 S\n0.888081 0.399945 0.517098 S\n0.568334 0.387972 0.646440 S\n0.933213 0.230864 0.652649 S\n0.794986 0.113261 0.807310 S\n0.566802 0.730830 0.847354 S\n0.111878 0.899863 0.517163 S\n0.381619 0.894664 0.349579 S\n0.295094 0.113263 0.692681 S\n0.616930 0.585965 0.532116 S\n0.006152 0.485388 0.668764 S\n0.432985 0.230914 0.847297 S\n0.383058 0.414009 0.467860 S\n0.883002 0.414133 0.032270 S\n0.319215 0.668159 0.069403 S\n0.680810 0.168025 0.069439 S\n0.066976 0.730867 0.652696 S\n0.180762 0.168072 0.430593 S\n0.568289 0.112048 0.353518 S\n0.381708 0.605370 0.650292 S\n0.068435 0.387962 0.853521 S\n0.705032 0.613214 0.692641 S\n0.888148 0.100162 0.482827 S\n0.006149 0.014531 0.331315 S\n0.493805 0.985428 0.831249 S\n0.068176 0.112036 0.146450 S\n0.618355 0.105335 0.650396 S\n0.493962 0.514513 0.168739 S\n0.116850 0.914070 0.032191 S\n0.383006 0.085961 0.532175 S\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Ba",
"Gd",
"P",
"S"
],
"chemical_system": "Ba-Gd-P-S",
"density": 3.494891192032606,
"density_atomic": 0.03859190072144772,
"volume": 2591.2172795475785,
"volume_molar": 15.604675197179787,
"formula_full": "Ba12 Gd8 P16 S64",
"formula_reduced": "Ba3Gd2(PS4)4",
"formula_anonymous": "A2B3C4D16",
"energy": -636.40654425,
"energy_per_atom": -6.3640654425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -604.21454425,
"band_gap": 1.4044,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.2239395,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.307000Z",
"spacegroup": 60
},
{
"id": "mp-654080",
"created_at": "2022-09-04T14:41:55.705138Z",
"structure_string": "La10 Mo64 O108\n1.0\n9.439925 0.000133 -0.000080\n0.000163 11.017357 -2.083280\n-0.000163 0.029729 24.903459\nLa Mo O\n10 64 108\ndirect\n0.481790 0.462561 0.301979 La\n0.018189 0.962433 0.801912 La\n0.489823 0.145399 0.591626 La\n0.010185 0.645341 0.091677 La\n0.499976 0.000022 0.000013 La\n0.518247 0.537396 0.697969 La\n0.510215 0.854671 0.408395 La\n0.989836 0.354624 0.908312 La\n-0.000225 0.499623 0.499897 La\n0.981838 0.037571 0.198110 La\n0.633043 0.035044 0.700717 Mo\n0.861509 0.853361 0.022315 Mo\n0.370881 0.017155 0.858094 Mo\n0.365608 0.728070 0.825356 Mo\n0.139072 0.684602 0.257983 Mo\n0.625580 0.458133 0.855667 Mo\n0.647761 0.417038 0.077547 Mo\n0.644297 0.697238 0.113958 Mo\n0.134376 0.228102 0.325380 Mo\n0.135437 0.213882 0.544436 Mo\n0.635424 0.286101 0.955566 Mo\n0.147738 0.082975 0.422471 Mo\n0.144331 0.802765 0.386069 Mo\n0.349883 0.360771 0.447800 Mo\n0.639072 0.815415 0.242058 Mo\n0.355999 0.486511 0.575060 Mo\n0.854761 0.369443 0.299830 Mo\n0.650160 0.639233 0.552189 Mo\n0.129279 0.279063 0.104619 Mo\n0.629287 0.220967 0.395416 Mo\n0.865595 0.771892 0.674593 Mo\n0.849853 0.139226 0.052214 Mo\n0.870698 0.720930 0.895389 Mo\n0.134978 0.394447 0.231596 Mo\n0.860952 0.315384 0.742016 Mo\n0.634977 0.105551 0.268437 Mo\n0.855689 0.197227 0.613921 Mo\n0.629139 0.982845 0.141919 Mo\n0.856030 0.013487 0.924920 Mo\n0.125586 0.041846 0.644302 Mo\n0.851640 0.659792 0.327751 Mo\n0.147669 0.921783 0.514574 Mo\n0.638453 0.353409 0.522331 Mo\n0.351597 0.840225 0.172283 Mo\n0.852229 0.917072 0.577517 Mo\n0.355704 0.302770 0.886057 Mo\n0.361490 0.646585 0.477671 Mo\n0.374442 0.541885 0.144350 Mo\n0.148404 0.340194 0.672239 Mo\n0.129137 0.517158 0.358119 Mo\n0.645234 0.869418 0.799778 Mo\n0.874454 0.958095 0.355672 Mo\n0.866968 0.535067 0.200768 Mo\n0.145251 0.630569 0.700172 Mo\n0.643971 0.513506 0.424930 Mo\n0.634386 0.271914 0.174657 Mo\n0.864992 0.605557 0.768407 Mo\n0.365038 0.894428 0.731553 Mo\n0.138482 0.146643 0.977699 Mo\n0.366967 0.964942 0.299276 Mo\n0.360937 0.184594 0.757951 Mo\n0.150165 0.860768 0.947798 Mo\n0.352240 0.582969 0.922467 Mo\n0.354778 0.130574 0.200219 Mo\n0.143964 0.986519 0.075093 Mo\n0.852262 0.078276 0.485395 Mo\n0.352276 0.421751 0.014599 Mo\n0.870908 0.482850 0.641884 Mo\n0.364577 0.713902 0.044451 Mo\n0.370698 0.779054 0.604564 Mo\n0.648422 0.159787 0.827728 Mo\n0.864549 0.786104 0.455564 Mo\n0.133018 0.464957 0.799240 Mo\n0.647722 0.578249 0.985417 Mo\n0.005502 0.408589 0.164231 O\n0.479297 0.580983 0.849762 O\n0.273957 0.805401 0.456858 O\n0.217417 0.371812 0.520098 O\n0.499510 0.166594 0.688511 O\n0.490246 0.744607 0.755558 O\n0.284111 0.946455 0.375681 O\n0.710420 0.989337 0.063165 O\n0.979312 0.918997 0.650191 O\n0.499285 0.349302 0.591176 O\n0.222197 0.988382 0.156722 O\n0.502296 0.135615 0.136407 O\n0.782666 0.628119 0.479883 O\n0.744844 0.837968 0.167172 O\n0.722227 0.511664 0.343326 O\n0.500505 0.833387 0.311492 O\n0.773499 0.961128 0.280617 O\n0.003581 0.260242 0.032069 O\n0.746733 0.064877 0.409532 O\n0.789563 0.489342 0.563146 O\n0.505497 0.091448 0.335822 O\n0.255163 0.162041 0.832849 O\n0.990227 0.755373 0.744382 O\n0.503584 0.239723 0.467967 O\n-0.001425 0.805867 0.317834 O\n0.494467 0.908556 0.664161 O\n0.215881 0.446415 0.875603 O\n0.994454 0.591439 0.835768 O\n0.509770 0.255382 0.244450 O\n0.251221 0.379937 0.305718 O\n0.250589 0.135813 0.050907 O\n-0.000337 0.121478 0.117397 O\n0.496426 0.760228 0.532013 O\n-0.002260 0.635587 0.636351 O\n-0.000709 0.150763 0.908879 O\n0.757935 0.731176 0.822608 O\n0.277765 0.488365 0.656679 O\n0.009753 0.244638 0.255602 O\n0.777814 0.011623 0.843284 O\n0.746246 0.657783 0.253263 O\n0.500743 0.650781 0.408880 O\n0.749428 0.864181 0.949110 O\n0.759114 0.772909 0.606161 O\n0.773940 0.694605 0.043162 O\n0.289579 0.010658 0.936845 O\n0.509646 0.294037 0.025654 O\n0.246767 0.435128 0.090486 O\n0.993459 0.661443 0.398184 O\n0.784100 0.553572 0.124396 O\n0.020706 0.080979 0.349778 O\n0.742076 0.231191 0.322657 O\n0.242069 0.268822 0.177400 O\n0.259795 0.076158 0.497321 O\n0.500328 0.621506 0.617343 O\n0.726521 0.461104 0.780562 O\n-0.009625 0.794140 0.525624 O\n0.755142 0.337974 0.667113 O\n0.244188 0.190001 0.620867 O\n0.259133 0.727105 0.893784 O\n0.715874 0.053622 0.624351 O\n0.996411 0.739766 0.967946 O\n0.493433 0.838585 0.101860 O\n-0.000492 0.333384 0.811427 O\n0.755834 0.809996 0.379100 O\n0.246251 0.842230 0.246812 O\n0.498546 0.694140 0.182216 O\n0.253212 0.935073 0.590423 O\n0.240157 0.099163 0.271244 O\n0.259814 0.599162 0.771190 O\n0.253715 0.342204 0.746743 O\n0.257942 0.768822 0.677327 O\n0.226065 0.305402 0.956852 O\n0.490357 0.705938 0.974370 O\n0.497736 0.864393 0.863591 O\n0.740088 0.923823 0.502649 O\n0.753224 0.564888 0.909532 O\n0.006542 0.338574 0.601795 O\n0.240180 0.576168 0.997339 O\n0.282592 0.871897 0.020116 O\n0.740180 0.400860 0.228816 O\n0.273490 0.538891 0.219440 O\n0.000344 0.878522 0.882622 O\n0.506576 0.161422 0.898160 O\n0.240866 0.227044 0.393816 O\n0.210400 0.510642 0.436868 O\n0.001454 0.194113 0.682143 O\n0.009631 0.206078 0.474345 O\n0.520728 0.419015 0.150262 O\n0.002282 0.364415 0.363671 O\n0.501463 0.305877 0.817806 O\n0.751245 0.120068 0.194337 O\n0.226511 0.038861 0.719381 O\n0.717401 0.128116 0.979903 O\n0.499708 0.378558 0.382628 O\n0.244884 0.662040 0.332880 O\n0.248776 0.879934 0.805666 O\n0.726026 0.194564 0.543133 O\n0.249468 0.635860 0.550880 O\n0.750652 0.364202 0.449128 O\n0.748764 0.620054 0.694268 O\n0.255833 0.690034 0.120930 O\n0.759804 0.423837 0.002682 O\n0.000709 0.849220 0.091124 O\n0.744171 0.309961 0.879093 O\n0.000491 0.666645 0.188591 O\n0.759842 0.900814 0.728753 O\n0.753713 0.157771 0.753195 O\n0.740879 0.272909 0.106229 O\n",
"nsites": 182,
"nelements": 3,
"elements": [
"La",
"Mo",
"O"
],
"chemical_system": "La-Mo-O",
"density": 5.933661016263094,
"density_atomic": 0.0702534612855579,
"volume": 2590.6196886190146,
"volume_molar": 8.572020011258832,
"formula_full": "La10 Mo64 O108",
"formula_reduced": "La5(Mo16O27)2",
"formula_anonymous": "A5B32C54",
"energy": -1615.06741684,
"energy_per_atom": -8.873996795824176,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1335.94341684,
"band_gap": 0.6036000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.980527,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.227000Z",
"spacegroup": 14
},
{
"id": "mp-680063",
"created_at": "2022-09-04T14:41:34.188620Z",
"structure_string": "K12 La8 N36 O108\n1.0\n13.733327 0.000000 0.000000\n0.000000 13.733327 0.000000\n0.000000 0.000000 13.733327\nK La N O\n12 8 36 108\ndirect\n0.313224 0.436776 0.875000 K\n0.436776 0.875000 0.313224 K\n0.936776 0.625000 0.686776 K\n0.375000 0.186776 0.563224 K\n0.686776 0.936776 0.625000 K\n0.563224 0.375000 0.186776 K\n0.125000 0.813224 0.063224 K\n0.063224 0.125000 0.813224 K\n0.875000 0.313224 0.436776 K\n0.625000 0.686776 0.936776 K\n0.813224 0.063224 0.125000 K\n0.186776 0.563224 0.375000 K\n0.798202 0.701798 0.298202 La\n0.451798 0.048202 0.951798 La\n0.298202 0.798202 0.701798 La\n0.201798 0.201798 0.201798 La\n0.951798 0.451798 0.048202 La\n0.548202 0.548202 0.548202 La\n0.701798 0.298202 0.798202 La\n0.048202 0.951798 0.451798 La\n0.762254 0.625000 0.512254 N\n0.898878 0.088916 0.360322 N\n0.661084 0.851122 0.389678 N\n0.601122 0.911084 0.860322 N\n0.148878 0.889678 0.838916 N\n0.101122 0.588916 0.139678 N\n0.860322 0.601122 0.911084 N\n0.625000 0.512254 0.762254 N\n0.125000 0.987746 0.237746 N\n0.588916 0.139678 0.101122 N\n0.389678 0.661084 0.851122 N\n0.875000 0.487746 0.262254 N\n0.411084 0.639678 0.398878 N\n0.889678 0.838916 0.148878 N\n0.610322 0.161084 0.648878 N\n0.487746 0.262254 0.875000 N\n0.851122 0.389678 0.661084 N\n0.375000 0.012254 0.737746 N\n0.338916 0.351122 0.110322 N\n0.237746 0.125000 0.987746 N\n0.360322 0.898878 0.088916 N\n0.512254 0.762254 0.625000 N\n0.911084 0.860322 0.601122 N\n0.139678 0.101122 0.588916 N\n0.737746 0.375000 0.012254 N\n0.648878 0.610322 0.161084 N\n0.161084 0.648878 0.610322 N\n0.639678 0.398878 0.411084 N\n0.398878 0.411084 0.639678 N\n0.838916 0.148878 0.889678 N\n0.110322 0.338916 0.351122 N\n0.987746 0.237746 0.125000 N\n0.012254 0.737746 0.375000 N\n0.351122 0.110322 0.338916 N\n0.088916 0.360322 0.898878 N\n0.262254 0.875000 0.487746 N\n0.008791 0.155082 0.157300 O\n0.405082 0.241209 0.907300 O\n0.157300 0.008791 0.155082 O\n0.844918 0.657300 0.491209 O\n0.244823 0.666457 0.573820 O\n0.416457 0.494823 0.676180 O\n0.907300 0.405082 0.241209 O\n0.491209 0.844918 0.657300 O\n0.361190 0.307216 0.189638 O\n0.875000 0.554331 0.195669 O\n0.255177 0.333543 0.073820 O\n0.310362 0.638810 0.807216 O\n0.741209 0.592700 0.594918 O\n0.407300 0.094918 0.758791 O\n0.429803 0.603191 0.908394 O\n0.060362 0.057216 0.611190 O\n0.073820 0.255177 0.333543 O\n0.755177 0.166457 0.926180 O\n0.341606 0.353191 0.679803 O\n0.908394 0.429803 0.603191 O\n0.388810 0.560362 0.442784 O\n0.344918 0.842700 0.508791 O\n0.375000 0.945669 0.804331 O\n0.744823 0.833543 0.426180 O\n0.094918 0.758791 0.407300 O\n0.439638 0.942784 0.111190 O\n0.189638 0.361190 0.307216 O\n0.125000 0.054331 0.304331 O\n0.573820 0.244823 0.666457 O\n0.005177 0.323820 0.916457 O\n0.353191 0.679803 0.341606 O\n0.926180 0.755177 0.166457 O\n0.896809 0.091606 0.929803 O\n0.611190 0.060362 0.057216 O\n0.091606 0.929803 0.896809 O\n0.508791 0.344918 0.842700 O\n0.591606 0.570197 0.103191 O\n0.991209 0.655082 0.342700 O\n0.820197 0.658394 0.853191 O\n0.646809 0.179803 0.158394 O\n0.554331 0.195669 0.875000 O\n0.823820 0.583543 0.994823 O\n0.888810 0.939638 0.557216 O\n0.841606 0.146809 0.320197 O\n0.592700 0.594918 0.741209 O\n0.695669 0.625000 0.445669 O\n0.426180 0.744823 0.833543 O\n0.408394 0.070197 0.396809 O\n0.103191 0.591606 0.570197 O\n0.676180 0.416457 0.494823 O\n0.195669 0.875000 0.554331 O\n0.304331 0.125000 0.054331 O\n0.320197 0.841606 0.146809 O\n0.560362 0.442784 0.388810 O\n0.505177 0.176180 0.083543 O\n0.594918 0.741209 0.592700 O\n0.307216 0.189638 0.361190 O\n0.929803 0.896809 0.091606 O\n0.057216 0.611190 0.060362 O\n0.258791 0.092700 0.905082 O\n0.666457 0.573820 0.244823 O\n0.807216 0.310362 0.638810 O\n0.945669 0.804331 0.375000 O\n0.054331 0.304331 0.125000 O\n0.192784 0.810362 0.861190 O\n0.916457 0.005177 0.323820 O\n0.342700 0.991209 0.655082 O\n0.905082 0.258791 0.092700 O\n0.111190 0.439638 0.942784 O\n0.138810 0.692784 0.689638 O\n0.146809 0.320197 0.841606 O\n0.994823 0.823820 0.583543 O\n0.758791 0.407300 0.094918 O\n0.166457 0.926180 0.755177 O\n0.179803 0.158394 0.646809 O\n0.638810 0.807216 0.310362 O\n0.842700 0.508791 0.344918 O\n0.333543 0.073820 0.255177 O\n0.083543 0.505177 0.176180 O\n0.158394 0.646809 0.179803 O\n0.692784 0.689638 0.138810 O\n0.070197 0.396809 0.408394 O\n0.445669 0.695669 0.625000 O\n0.583543 0.994823 0.823820 O\n0.942784 0.111190 0.439638 O\n0.396809 0.408394 0.070197 O\n0.557216 0.888810 0.939638 O\n0.939638 0.557216 0.888810 O\n0.603191 0.908394 0.429803 O\n0.833543 0.426180 0.744823 O\n0.155082 0.157300 0.008791 O\n0.810362 0.861190 0.192784 O\n0.323820 0.916457 0.005177 O\n0.689638 0.138810 0.692784 O\n0.442784 0.388810 0.560362 O\n0.176180 0.083543 0.505177 O\n0.625000 0.445669 0.695669 O\n0.494823 0.676180 0.416457 O\n0.804331 0.375000 0.945669 O\n0.861190 0.192784 0.810362 O\n0.241209 0.907300 0.405082 O\n0.655082 0.342700 0.991209 O\n0.657300 0.491209 0.844918 O\n0.658394 0.853191 0.820197 O\n0.679803 0.341606 0.353191 O\n0.853191 0.820197 0.658394 O\n0.092700 0.905082 0.258791 O\n0.570197 0.103191 0.591606 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"K",
"La",
"N",
"O"
],
"chemical_system": "K-La-N-O",
"density": 2.444235404762623,
"density_atomic": 0.06331645115445915,
"volume": 2590.1641202209116,
"volume_molar": 9.511178611873104,
"formula_full": "K12 La8 N36 O108",
"formula_reduced": "K3La2(NO3)9",
"formula_anonymous": "A2B3C9D27",
"energy": -1131.328756,
"energy_per_atom": -6.898346073170733,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1057.132756,
"band_gap": 3.466,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048873,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.328000Z",
"spacegroup": 213
},
{
"id": "mp-772077",
"created_at": "2022-09-04T14:47:55.478021Z",
"structure_string": "Ba8 Y8 I40\n1.0\n27.056649 0.000000 0.000000\n0.000000 8.270670 0.000000\n0.000000 8.073422 11.572204\nBa Y I\n8 8 40\ndirect\n0.971983 0.157243 0.250536 Ba\n0.240057 0.149245 0.011580 Ba\n0.471983 0.842757 0.249464 Ba\n0.740057 0.850755 0.488420 Ba\n0.259943 0.149245 0.511580 Ba\n0.528017 0.157243 0.750536 Ba\n0.759943 0.850755 0.988420 Ba\n0.028017 0.842757 0.749464 Ba\n0.128496 0.803460 0.443009 Y\n0.628496 0.196540 0.056991 Y\n0.386932 0.655799 0.609178 Y\n0.886932 0.344201 0.890822 Y\n0.113068 0.655799 0.109178 Y\n0.613068 0.344201 0.390822 Y\n0.371504 0.803460 0.943009 Y\n0.871504 0.196540 0.556991 Y\n0.375006 0.059452 0.396088 I\n0.143684 0.466707 0.990766 I\n0.338227 0.394367 0.051870 I\n0.575524 0.147745 0.265370 I\n0.909447 0.758955 0.675152 I\n0.149721 0.830615 0.644603 I\n0.226199 0.996536 0.328458 I\n0.286854 0.632436 0.707105 I\n0.523909 0.288718 0.961794 I\n0.996526 0.326692 0.945058 I\n0.726199 0.003464 0.171542 I\n0.496526 0.673308 0.554942 I\n0.023909 0.711282 0.538206 I\n0.786854 0.367564 0.792895 I\n0.075524 0.852255 0.234630 I\n0.838227 0.605633 0.448130 I\n0.649721 0.169385 0.855397 I\n0.409447 0.241045 0.824848 I\n0.643684 0.533293 0.509234 I\n0.875006 0.940548 0.103912 I\n0.124994 0.059452 0.896088 I\n0.356316 0.466707 0.490766 I\n0.590553 0.758955 0.175152 I\n0.350279 0.830615 0.144603 I\n0.161773 0.394367 0.551870 I\n0.924476 0.147745 0.765370 I\n0.213146 0.632436 0.207105 I\n0.976091 0.288718 0.461794 I\n0.503474 0.326692 0.445058 I\n0.273801 0.996536 0.828458 I\n0.003474 0.673308 0.054942 I\n0.476091 0.711282 0.038206 I\n0.713146 0.367564 0.292895 I\n0.773801 0.003464 0.671542 I\n0.850279 0.169385 0.355397 I\n0.090553 0.241045 0.324848 I\n0.424476 0.852255 0.734630 I\n0.661773 0.605633 0.948130 I\n0.856316 0.533293 0.009234 I\n0.624994 0.940548 0.603912 I\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"Y",
"I"
],
"chemical_system": "Ba-I-Y",
"density": 4.415582038187739,
"density_atomic": 0.021625056237056184,
"volume": 2589.588641348351,
"volume_molar": 27.847977336958795,
"formula_full": "Ba8 Y8 I40",
"formula_reduced": "BaYI5",
"formula_anonymous": "ABC5",
"energy": -228.56794498,
"energy_per_atom": -4.081570446071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.40794498,
"band_gap": 2.9223000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0189291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.373000Z",
"spacegroup": 14
},
{
"id": "mp-694318",
"created_at": "2022-09-04T14:44:23.160396Z",
"structure_string": "In16 W24 O96\n1.0\n9.807274 0.000000 0.000000\n0.000000 16.683216 0.000000\n0.000000 5.499651 15.826478\nIn W O\n16 24 96\ndirect\n0.542199 0.675472 0.952309 In\n0.465115 0.437695 0.681173 In\n0.973367 0.566689 0.815377 In\n0.026633 0.433311 0.184623 In\n0.517739 0.188894 0.417310 In\n0.482261 0.811106 0.582690 In\n0.042199 0.824528 0.047691 In\n0.982261 0.688894 0.417310 In\n0.965115 0.062305 0.318827 In\n0.457801 0.324528 0.047691 In\n0.034885 0.937695 0.681173 In\n0.473367 0.933311 0.184623 In\n0.534885 0.562305 0.318827 In\n0.526633 0.066689 0.815377 In\n0.957801 0.175472 0.952309 In\n0.017739 0.311106 0.582690 In\n0.747494 0.994310 0.512833 W\n0.254855 0.017842 0.980496 W\n0.130159 0.361821 0.786836 W\n0.247494 0.505690 0.487167 W\n0.387385 0.388897 0.250885 W\n0.612615 0.611103 0.749115 W\n0.875804 0.775983 0.863951 W\n0.369841 0.861821 0.786836 W\n0.124196 0.224017 0.136049 W\n0.754855 0.482158 0.019504 W\n0.869841 0.638179 0.213164 W\n0.624196 0.275983 0.863951 W\n0.745145 0.982158 0.019504 W\n0.245145 0.517842 0.980496 W\n0.375804 0.724017 0.136049 W\n0.615842 0.766102 0.384524 W\n0.252506 0.005690 0.487167 W\n0.115842 0.733898 0.615476 W\n0.752506 0.494310 0.512833 W\n0.630159 0.138179 0.213164 W\n0.112615 0.888897 0.250885 W\n0.884158 0.266102 0.384524 W\n0.887385 0.111103 0.749115 W\n0.384158 0.233898 0.615476 W\n0.432781 0.850848 0.689956 O\n0.108583 0.785269 0.331731 O\n0.809525 0.998914 0.409275 O\n0.041741 0.448539 0.806426 O\n0.377353 0.998628 0.065176 O\n0.112884 0.005559 0.416146 O\n0.202477 0.731700 0.095851 O\n0.115416 0.080826 0.999656 O\n0.923773 0.121503 0.851478 O\n0.280384 0.935783 0.248033 O\n0.297523 0.231700 0.095851 O\n0.576227 0.621503 0.851478 O\n0.219616 0.435783 0.248033 O\n0.338622 0.074453 0.881538 O\n0.604130 0.236558 0.126322 O\n0.190475 0.001086 0.590725 O\n0.807128 0.083717 0.024087 O\n0.091609 0.314025 0.170017 O\n0.408391 0.814025 0.170017 O\n0.661378 0.925547 0.118462 O\n0.541741 0.051461 0.193574 O\n0.483806 0.543397 0.726971 O\n0.498150 0.721155 0.055331 O\n0.140973 0.413496 0.499060 O\n0.935731 0.362439 0.302902 O\n0.104130 0.263442 0.873678 O\n0.501850 0.278845 0.944669 O\n0.699139 0.266150 0.390834 O\n0.564269 0.862439 0.302902 O\n0.838622 0.425547 0.118462 O\n0.116367 0.128596 0.228002 O\n0.702477 0.768300 0.904149 O\n0.458259 0.948539 0.806426 O\n0.122647 0.498628 0.065176 O\n0.812486 0.118774 0.224411 O\n0.199139 0.233850 0.609166 O\n0.883633 0.871404 0.771998 O\n0.692872 0.583717 0.024087 O\n0.958501 0.263702 0.484159 O\n0.300861 0.733850 0.609166 O\n0.998150 0.778845 0.944669 O\n0.558241 0.672390 0.362560 O\n0.395870 0.763442 0.873678 O\n0.516194 0.456603 0.273029 O\n0.567219 0.149152 0.310044 O\n0.058241 0.827610 0.637440 O\n0.384584 0.580826 0.999656 O\n0.349513 0.102074 0.444702 O\n0.983806 0.956603 0.273029 O\n0.016194 0.043397 0.726971 O\n0.458501 0.236298 0.515841 O\n0.435731 0.137561 0.697098 O\n0.391417 0.285269 0.331731 O\n0.895870 0.736558 0.126322 O\n0.615416 0.419174 0.000344 O\n0.719616 0.064217 0.751967 O\n0.383633 0.628596 0.228002 O\n0.932781 0.649152 0.310044 O\n0.423773 0.378497 0.148522 O\n0.616367 0.371404 0.771998 O\n0.312486 0.381226 0.775589 O\n0.797523 0.268300 0.904149 O\n0.958259 0.551461 0.193574 O\n0.877353 0.501372 0.934824 O\n0.690475 0.498914 0.409275 O\n0.387116 0.505559 0.416146 O\n0.687514 0.618774 0.224411 O\n0.800861 0.766150 0.390834 O\n0.064269 0.637561 0.697098 O\n0.441759 0.327610 0.637440 O\n0.001850 0.221155 0.055331 O\n0.307128 0.416283 0.975913 O\n0.608583 0.714731 0.668269 O\n0.076227 0.878497 0.148522 O\n0.541499 0.763702 0.484159 O\n0.887116 0.994441 0.583854 O\n0.891417 0.214731 0.668269 O\n0.041499 0.736298 0.515841 O\n0.150487 0.602074 0.444702 O\n0.640973 0.086504 0.500940 O\n0.650487 0.897926 0.555298 O\n0.941759 0.172390 0.362560 O\n0.309525 0.501086 0.590725 O\n0.161378 0.574453 0.881538 O\n0.612884 0.494441 0.583854 O\n0.884584 0.919174 0.000344 O\n0.192872 0.916283 0.975913 O\n0.849513 0.397926 0.555298 O\n0.780384 0.564217 0.751967 O\n0.359027 0.913496 0.499060 O\n0.622647 0.001372 0.934824 O\n0.591609 0.185975 0.829983 O\n0.908391 0.685975 0.829983 O\n0.067219 0.350848 0.689956 O\n0.859027 0.586504 0.500940 O\n0.187514 0.881226 0.775589 O\n",
"nsites": 136,
"nelements": 3,
"elements": [
"In",
"W",
"O"
],
"chemical_system": "In-O-W",
"density": 4.992360930741262,
"density_atomic": 0.052520221411221965,
"volume": 2589.4788016057555,
"volume_molar": 11.466327822283805,
"formula_full": "In16 W24 O96",
"formula_reduced": "In2(WO4)3",
"formula_anonymous": "A2B3C12",
"energy": -1112.2420335,
"energy_per_atom": -8.178250246323529,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -939.7780335,
"band_gap": 4.0301,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0660102,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.946000Z",
"spacegroup": 14
},
{
"id": "mp-571323",
"created_at": "2022-09-04T14:44:15.208252Z",
"structure_string": "La24 C12 I34\n1.0\n6.415172 10.248005 0.000000\n-6.415172 10.248005 0.000000\n0.000000 0.282045 19.691873\nLa C I\n24 12 34\ndirect\n0.338304 0.808336 0.289309 La\n0.357511 0.359089 0.049687 La\n0.359089 0.357511 0.549687 La\n0.464587 0.452099 0.370681 La\n0.574690 0.098552 0.881978 La\n0.547901 0.535413 0.129319 La\n0.704624 0.286336 0.979106 La\n0.535413 0.547901 0.629319 La\n0.661696 0.191664 0.710691 La\n0.642489 0.640911 0.950313 La\n0.075271 0.020833 0.152184 La\n0.295376 0.713664 0.020894 La\n0.901448 0.425310 0.618022 La\n0.020833 0.075271 0.652184 La\n0.425310 0.901448 0.118022 La\n0.452099 0.464587 0.870681 La\n0.640911 0.642489 0.450313 La\n0.098552 0.574690 0.381978 La\n0.924729 0.979167 0.847816 La\n0.286336 0.704624 0.479106 La\n0.808336 0.338304 0.789309 La\n0.979167 0.924729 0.347816 La\n0.713664 0.295376 0.520894 La\n0.191664 0.661696 0.210691 La\n0.276897 0.634277 0.350393 C\n0.723103 0.365723 0.649607 C\n0.365723 0.723103 0.149607 C\n0.532290 0.532698 0.988607 C\n0.743270 0.166569 0.847421 C\n0.467710 0.467302 0.011393 C\n0.256730 0.833431 0.152579 C\n0.467302 0.467710 0.511393 C\n0.833431 0.256730 0.652579 C\n0.166569 0.743270 0.347421 C\n0.634277 0.276897 0.850393 C\n0.532698 0.532290 0.488607 C\n0.308739 0.290718 0.398967 I\n0.604332 0.103130 0.558693 I\n0.498807 0.968187 0.256001 I\n0.906654 0.885841 0.196564 I\n0.709282 0.691261 0.101033 I\n0.281387 0.806341 0.638252 I\n0.114159 0.093346 0.303436 I\n0.211019 0.182801 0.100725 I\n0.896870 0.395668 0.941307 I\n0.093536 0.600200 0.549043 I\n0.600200 0.093536 0.049043 I\n0.788981 0.817199 0.899275 I\n0.625701 0.577562 0.291954 I\n0.885841 0.906654 0.696564 I\n0.031813 0.501193 0.243999 I\n0.182801 0.211019 0.600725 I\n0.718613 0.193659 0.361748 I\n0.093346 0.114159 0.803436 I\n0.577562 0.625701 0.791954 I\n0.000000 0.000000 0.000000 I\n0.395668 0.896870 0.441307 I\n0.422438 0.374299 0.208046 I\n0.290718 0.308739 0.898967 I\n0.374299 0.422438 0.708046 I\n0.817199 0.788981 0.399275 I\n0.501193 0.031813 0.743999 I\n0.691261 0.709282 0.601033 I\n0.193659 0.718613 0.861748 I\n0.399800 0.906464 0.950957 I\n0.906464 0.399800 0.450957 I\n0.103130 0.604332 0.058693 I\n0.968187 0.498807 0.756001 I\n0.806341 0.281387 0.138252 I\n0.000000 0.000000 0.500000 I\n",
"nsites": 70,
"nelements": 3,
"elements": [
"La",
"C",
"I"
],
"chemical_system": "C-I-La",
"density": 4.997668850385296,
"density_atomic": 0.02703543642196829,
"volume": 2589.194378350032,
"volume_molar": 22.274990002035132,
"formula_full": "La24 C12 I34",
"formula_reduced": "La12C6I17",
"formula_anonymous": "A6B12C17",
"energy": -380.26729300000005,
"energy_per_atom": -5.4323899,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.381293,
"band_gap": 0.0255999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8894449,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.492000Z",
"spacegroup": 15
}
]
}