HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=69",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=67",
"results": [
{
"id": "mp-686499",
"created_at": "2022-09-04T14:45:13.767069Z",
"structure_string": "Ba32 Sb7 Pb25 O96\n1.0\n8.670677 0.000160 0.001102\n0.001262 15.489139 7.746293\n0.002461 -0.014184 19.394129\nBa Sb Pb O\n32 7 25 96\ndirect\n0.250062 0.061859 0.125622 Ba\n0.248570 0.563414 0.123496 Ba\n0.249380 0.312410 0.624905 Ba\n0.248732 0.811469 0.626223 Ba\n0.249138 0.314548 0.124271 Ba\n0.249222 0.063036 0.624704 Ba\n0.249784 0.438735 0.374498 Ba\n0.251140 0.187732 0.375270 Ba\n0.251572 0.812771 0.125310 Ba\n0.247957 0.561459 0.625516 Ba\n0.250179 0.938007 0.375584 Ba\n0.250570 0.186599 0.876711 Ba\n0.248984 0.687995 0.375326 Ba\n0.250922 0.686977 0.875545 Ba\n0.252224 0.436625 0.874980 Ba\n0.249025 0.937214 0.875482 Ba\n0.750363 0.062447 0.125558 Ba\n0.751030 0.314065 0.124246 Ba\n0.750757 0.062862 0.625357 Ba\n0.749591 0.563825 0.124812 Ba\n0.750428 0.312980 0.624311 Ba\n0.751178 0.813409 0.124169 Ba\n0.751497 0.437829 0.375152 Ba\n0.750379 0.186777 0.875312 Ba\n0.751304 0.562091 0.625419 Ba\n0.750603 0.937147 0.375942 Ba\n0.749073 0.812425 0.625802 Ba\n0.749113 0.687045 0.875835 Ba\n0.750616 0.188428 0.373879 Ba\n0.750272 0.686777 0.375387 Ba\n0.752914 0.436692 0.876144 Ba\n0.747561 0.937747 0.875315 Ba\n0.000613 0.999445 0.000285 Sb\n0.500109 0.124869 0.250503 Sb\n0.499407 0.875249 0.749628 Sb\n0.000765 0.499909 0.000051 Sb\n0.000411 0.251503 0.500008 Sb\n0.000491 0.500046 0.500041 Sb\n-0.000020 0.748483 0.500571 Sb\n0.999123 0.874490 0.750373 Pb\n0.500616 0.625475 0.249743 Pb\n0.499829 0.374286 0.750522 Pb\n0.500525 0.249013 0.002227 Pb\n0.500007 0.373874 0.249944 Pb\n0.500749 0.876568 0.250624 Pb\n0.500150 -0.000056 0.000234 Pb\n0.498708 0.123174 0.750026 Pb\n0.500118 0.751033 0.998324 Pb\n0.500264 0.500173 0.000094 Pb\n0.500498 0.250664 0.499833 Pb\n0.499617 0.500203 0.499896 Pb\n0.500846 0.626071 0.750127 Pb\n0.499440 0.000237 0.500299 Pb\n0.500225 0.749614 0.500432 Pb\n0.000274 0.125392 0.250098 Pb\n0.000475 0.249750 0.000161 Pb\n-0.000046 0.375288 0.250002 Pb\n0.999839 0.749852 -0.000090 Pb\n0.000722 0.624714 0.250893 Pb\n0.999276 0.124218 0.750440 Pb\n0.999496 0.374997 0.748883 Pb\n0.000593 0.875186 0.250071 Pb\n0.000641 0.624490 0.750707 Pb\n0.999313 0.000199 0.500139 Pb\n0.002783 0.116459 0.001142 O\n0.999797 0.383032 0.999046 O\n0.999117 0.881455 0.001107 O\n0.000424 0.940818 0.117505 O\n0.000953 0.058033 0.882888 O\n0.999703 0.806319 0.383969 O\n0.249346 0.250886 0.000580 O\n0.249214 0.750542 0.996435 O\n0.249387 0.001231 0.499569 O\n0.231938 0.501018 0.499721 O\n0.248627 0.373127 0.249755 O\n0.247567 0.122077 0.748627 O\n0.249234 0.877156 0.250524 O\n0.249391 0.625955 0.748722 O\n0.265378 0.125467 0.251146 O\n0.247925 0.623208 0.251040 O\n0.246846 0.376663 0.748783 O\n0.264814 0.872723 0.751457 O\n0.235444 0.997878 0.000282 O\n0.235458 0.499350 0.000739 O\n0.233983 0.251002 0.501783 O\n0.233623 0.747539 0.499552 O\n0.501928 0.243048 0.248669 O\n0.500074 0.067521 0.367899 O\n0.496649 0.992520 0.749897 O\n0.501243 0.375394 0.000812 O\n0.498012 0.749651 0.252597 O\n0.497599 0.124433 0.000041 O\n0.499617 0.125834 0.499226 O\n0.499734 0.310502 0.375876 O\n0.501609 0.561191 0.376909 O\n0.499167 0.311399 0.876358 O\n0.500799 0.181635 0.132878 O\n0.499817 0.375557 0.499113 O\n0.499428 0.625258 0.998894 O\n0.500378 0.500341 0.749429 O\n0.503459 0.875895 0.999363 O\n0.504375 0.814538 0.376622 O\n0.496147 0.059531 0.875943 O\n0.501505 0.499353 0.250989 O\n0.499664 0.248634 0.750739 O\n0.499906 0.689573 0.124137 O\n0.500957 0.625653 0.498772 O\n0.498304 0.874844 0.501028 O\n0.497039 0.006909 0.251491 O\n0.502977 0.816319 0.867199 O\n0.496050 0.437167 0.622828 O\n0.500671 0.939052 0.124587 O\n0.499562 0.564157 0.875921 O\n0.500792 0.758306 0.748632 O\n0.498085 0.935387 0.632321 O\n0.499125 0.437876 0.124221 O\n0.502126 0.188013 0.623892 O\n0.502778 0.688711 0.624156 O\n0.765661 0.000884 0.999241 O\n0.765968 0.500033 0.000443 O\n0.766958 0.253537 0.499797 O\n0.766827 0.747065 0.500757 O\n0.734603 0.122445 0.250753 O\n0.752036 0.376551 0.746305 O\n0.753485 0.625638 0.251637 O\n0.734156 0.875973 0.748640 O\n0.751121 0.371984 0.250979 O\n0.750305 0.121633 0.751279 O\n0.752220 0.876606 0.248792 O\n0.752056 0.627196 0.750983 O\n0.751409 0.250167 0.001925 O\n0.750800 0.748754 0.999449 O\n0.768914 0.499636 0.499779 O\n0.749125 0.998225 0.500394 O\n0.000751 0.189038 0.125047 O\n0.998509 0.062439 0.375532 O\n0.998516 0.134376 0.498316 O\n0.996089 0.249565 0.251240 O\n0.001794 0.440061 0.117510 O\n0.002897 0.312041 0.383771 O\n0.996650 0.498195 0.252348 O\n0.002006 0.375579 0.500337 O\n0.001386 0.616825 0.000433 O\n-0.000023 0.686381 0.123563 O\n0.001047 0.558127 0.384514 O\n0.999354 0.623678 0.501074 O\n0.004714 0.749792 0.252122 O\n0.996994 0.999349 0.749661 O\n0.998350 0.192188 0.616534 O\n0.000641 0.249928 0.747491 O\n0.000278 0.441444 0.615425 O\n0.996148 0.309969 0.876245 O\n0.997534 0.501402 0.747807 O\n0.001429 0.688921 0.616889 O\n0.002413 0.558537 0.882819 O\n0.001135 0.000085 0.250819 O\n0.003008 0.751125 0.747874 O\n0.000243 0.866251 0.500991 O\n0.996453 0.810453 0.875321 O\n0.999900 0.938552 0.624678 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Ba",
"Sb",
"Pb",
"O"
],
"chemical_system": "Ba-O-Pb-Sb",
"density": 7.623771853348644,
"density_atomic": 0.061405971453273554,
"volume": 2605.6097837610287,
"volume_molar": 9.807093052151298,
"formula_full": "Ba32 Sb7 Pb25 O96",
"formula_reduced": "Ba32Sb7Pb25O96",
"formula_anonymous": "A7B25C32D96",
"energy": -1014.0917018,
"energy_per_atom": -6.33807313625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -948.1397018,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.322000Z",
"spacegroup": 65
},
{
"id": "mp-1205011",
"created_at": "2022-09-04T14:46:32.866327Z",
"structure_string": "Sr8 H48 Cl16 O88\n1.0\n13.723215 0.000000 0.000000\n0.000000 9.325179 0.000000\n0.000000 7.725294 14.949036\nSr H Cl O\n8 48 16 88\ndirect\n0.239380 0.016902 0.661023 Sr\n0.260620 0.016902 0.161023 Sr\n0.760620 0.983098 0.338977 Sr\n0.739380 0.983098 0.838977 Sr\n0.261800 0.508420 0.664688 Sr\n0.238200 0.508420 0.164688 Sr\n0.738200 0.491580 0.335312 Sr\n0.761800 0.491580 0.835312 Sr\n0.051915 0.498486 0.590987 H\n0.448085 0.498486 0.090987 H\n0.948085 0.501514 0.409013 H\n0.551915 0.501514 0.909013 H\n0.119573 0.480943 0.520939 H\n0.380427 0.480943 0.020939 H\n0.880427 0.519057 0.479061 H\n0.619573 0.519057 0.979061 H\n0.444552 0.936524 0.602614 H\n0.055448 0.936524 0.102614 H\n0.555448 0.063476 0.397386 H\n0.944552 0.063476 0.897386 H\n0.386269 0.040509 0.514518 H\n0.113731 0.040509 0.014518 H\n0.613731 0.959491 0.485482 H\n0.886269 0.959491 0.985482 H\n0.121972 0.208122 0.731474 H\n0.378028 0.208122 0.231474 H\n0.878028 0.791878 0.268526 H\n0.621972 0.791878 0.768526 H\n0.208644 0.145192 0.799700 H\n0.291356 0.145192 0.299700 H\n0.791356 0.854808 0.200300 H\n0.708644 0.854808 0.700300 H\n0.098226 0.822877 0.593684 H\n0.401774 0.822877 0.093684 H\n0.901774 0.177123 0.406316 H\n0.598226 0.177123 0.906316 H\n0.183997 0.872944 0.525190 H\n0.316003 0.872944 0.025190 H\n0.816003 0.127056 0.474810 H\n0.683997 0.127056 0.974810 H\n0.264417 0.658348 0.798303 H\n0.235583 0.658348 0.298303 H\n0.735583 0.341652 0.201697 H\n0.764417 0.341652 0.701697 H\n0.366606 0.702296 0.752989 H\n0.133394 0.702296 0.252989 H\n0.633394 0.297704 0.247011 H\n0.866606 0.297704 0.747011 H\n0.350362 0.366809 0.534043 H\n0.149638 0.366809 0.034043 H\n0.649638 0.633191 0.465957 H\n0.850362 0.633191 0.965957 H\n0.411071 0.269737 0.619133 H\n0.088929 0.269737 0.119133 H\n0.588929 0.730263 0.380867 H\n0.911071 0.730263 0.880867 H\n0.053026 0.413567 0.845813 Cl\n0.446974 0.413567 0.345813 Cl\n0.946974 0.586433 0.154187 Cl\n0.553026 0.586433 0.654187 Cl\n0.131937 0.287198 0.417447 Cl\n0.368063 0.287198 0.917447 Cl\n0.868063 0.712802 0.582553 Cl\n0.631937 0.712802 0.082553 Cl\n0.460384 0.903620 0.821063 Cl\n0.039616 0.903620 0.321063 Cl\n0.539616 0.096380 0.178937 Cl\n0.960384 0.096380 0.678937 Cl\n0.338386 0.817299 0.418170 Cl\n0.161614 0.817299 0.918170 Cl\n0.661614 0.182701 0.581830 Cl\n0.838386 0.182701 0.081830 Cl\n0.119054 0.476720 0.580081 O\n0.380946 0.476720 0.080081 O\n0.880946 0.523280 0.419919 O\n0.619054 0.523280 0.919919 O\n0.186322 0.817056 0.833451 O\n0.313678 0.817056 0.333451 O\n0.813678 0.182944 0.166549 O\n0.686322 0.182944 0.666549 O\n0.379711 0.977031 0.579249 O\n0.120289 0.977031 0.079249 O\n0.620289 0.022969 0.420751 O\n0.879711 0.022969 0.920751 O\n0.186924 0.318476 0.336757 O\n0.313076 0.318476 0.836757 O\n0.813076 0.681524 0.663243 O\n0.686924 0.681524 0.163243 O\n0.389945 0.025401 0.764036 O\n0.110055 0.025401 0.264036 O\n0.610055 0.974599 0.235964 O\n0.889945 0.974599 0.735964 O\n0.193819 0.200561 0.735330 O\n0.306181 0.200561 0.235330 O\n0.806181 0.799439 0.264670 O\n0.693819 0.799439 0.764670 O\n0.169389 0.827077 0.589494 O\n0.330611 0.827077 0.089494 O\n0.830611 0.172923 0.410506 O\n0.669389 0.172923 0.910506 O\n0.296768 0.701782 0.740034 O\n0.203232 0.701782 0.240034 O\n0.703232 0.298218 0.259966 O\n0.796768 0.298218 0.759966 O\n0.344438 0.306053 0.599357 O\n0.155562 0.306053 0.099357 O\n0.655562 0.693947 0.400643 O\n0.844438 0.693947 0.900643 O\n0.199360 0.219888 0.493681 O\n0.300640 0.219888 0.993681 O\n0.800640 0.780112 0.506319 O\n0.699360 0.780112 0.006319 O\n0.104681 0.499258 0.760085 O\n0.395319 0.499258 0.260085 O\n0.895319 0.500742 0.239915 O\n0.604681 0.500742 0.739915 O\n0.304416 0.665480 0.491762 O\n0.195584 0.665480 0.991762 O\n0.695584 0.334520 0.508238 O\n0.804416 0.334520 0.008238 O\n0.949083 0.450612 0.828225 O\n0.550917 0.450612 0.328225 O\n0.050917 0.549388 0.171775 O\n0.449083 0.549388 0.671775 O\n0.287615 0.952049 0.422685 O\n0.212385 0.952049 0.922685 O\n0.712385 0.047951 0.577315 O\n0.787615 0.047951 0.077315 O\n0.418996 0.802074 0.907689 O\n0.081004 0.802074 0.407689 O\n0.581004 0.197926 0.092311 O\n0.918996 0.197926 0.592311 O\n0.093585 0.440494 0.409641 O\n0.406415 0.440494 0.909641 O\n0.906415 0.559506 0.590359 O\n0.593585 0.559506 0.090359 O\n0.547622 0.985248 0.829789 O\n0.952378 0.985248 0.329789 O\n0.452378 0.014752 0.170211 O\n0.047622 0.014752 0.670211 O\n0.487875 0.804931 0.776133 O\n0.012125 0.804931 0.276133 O\n0.512125 0.195069 0.223867 O\n0.987875 0.195069 0.723867 O\n0.067629 0.240311 0.881409 O\n0.432371 0.240311 0.381409 O\n0.932371 0.759689 0.118591 O\n0.567629 0.759689 0.618591 O\n0.053591 0.174762 0.430546 O\n0.446409 0.174762 0.930546 O\n0.946409 0.825238 0.569454 O\n0.553591 0.825238 0.069454 O\n0.442580 0.833762 0.423856 O\n0.057420 0.833762 0.923856 O\n0.557420 0.166238 0.576144 O\n0.942580 0.166238 0.076144 O\n0.088290 0.469729 0.907894 O\n0.411710 0.469729 0.407894 O\n0.911710 0.530271 0.092106 O\n0.588290 0.530271 0.592106 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Sr",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Sr",
"density": 2.364914624906901,
"density_atomic": 0.08363609562154714,
"volume": 1913.0496086761282,
"volume_molar": 7.200408765194101,
"formula_full": "Sr8 H48 Cl16 O88",
"formula_reduced": "SrH6Cl2O11",
"formula_anonymous": "AB2C6D11",
"energy": -828.98463621,
"energy_per_atom": -5.181153976312499,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -768.52863621,
"band_gap": 5.314500000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.335000Z",
"spacegroup": 14
},
{
"id": "mp-1212145",
"created_at": "2022-09-04T14:43:21.263901Z",
"structure_string": "K12 Be12 B12 P24 O100\n1.0\n12.718510 0.000000 -0.000000\n-0.000000 12.718510 -0.000000\n-0.000000 -0.000000 12.718510\nK Be B P O\n12 12 12 24 100\ndirect\n0.375012 0.375012 0.375012 K\n0.124988 0.624988 0.875012 K\n0.624988 0.875012 0.124988 K\n0.875012 0.124988 0.624988 K\n0.650214 0.650214 0.650214 K\n0.849786 0.349786 0.150214 K\n0.349786 0.150214 0.849786 K\n0.150214 0.849786 0.349786 K\n0.099507 0.099507 0.099507 K\n0.400493 0.900493 0.599507 K\n0.900493 0.599507 0.400493 K\n0.599507 0.400493 0.900493 K\n0.183591 0.566772 0.374838 Be\n0.316409 0.433228 0.874838 Be\n0.816409 0.066772 0.125162 Be\n0.374838 0.183591 0.566772 Be\n0.683591 0.933228 0.625162 Be\n0.874838 0.316409 0.433228 Be\n0.125162 0.816409 0.066772 Be\n0.625162 0.683591 0.933228 Be\n0.566772 0.374838 0.183591 Be\n0.066772 0.125162 0.816409 Be\n0.933228 0.625162 0.683591 Be\n0.433228 0.874838 0.316409 Be\n0.124903 0.141026 0.390562 B\n0.375097 0.858974 0.890562 B\n0.875097 0.641026 0.109438 B\n0.390562 0.124903 0.141026 B\n0.624903 0.358974 0.609438 B\n0.890562 0.375097 0.858974 B\n0.109438 0.875097 0.641026 B\n0.609438 0.624903 0.358974 B\n0.141026 0.390562 0.124903 B\n0.641026 0.109438 0.875097 B\n0.358974 0.609438 0.624903 B\n0.858974 0.890562 0.375097 B\n0.089530 0.356587 0.337998 P\n0.410470 0.643413 0.837998 P\n0.910470 0.856587 0.162002 P\n0.337998 0.089530 0.356587 P\n0.589530 0.143413 0.662002 P\n0.837998 0.410470 0.643413 P\n0.162002 0.910470 0.856587 P\n0.662002 0.589530 0.143413 P\n0.356587 0.337998 0.089530 P\n0.856587 0.162002 0.910470 P\n0.143413 0.662002 0.589530 P\n0.643413 0.837998 0.410470 P\n0.088280 0.606568 0.160387 P\n0.411720 0.393432 0.660387 P\n0.911720 0.106568 0.339613 P\n0.160387 0.088280 0.606568 P\n0.588280 0.893432 0.839613 P\n0.660387 0.411720 0.393432 P\n0.339613 0.911720 0.106568 P\n0.839613 0.588280 0.893432 P\n0.606568 0.160387 0.088280 P\n0.106568 0.339613 0.911720 P\n0.893432 0.839613 0.588280 P\n0.393432 0.660387 0.411720 P\n0.084040 0.121531 0.691680 O\n0.415960 0.878469 0.191680 O\n0.915960 0.621531 0.808320 O\n0.691680 0.084040 0.121531 O\n0.584040 0.378469 0.308320 O\n0.191680 0.415960 0.878469 O\n0.808320 0.915960 0.621531 O\n0.308320 0.584040 0.378469 O\n0.121531 0.691680 0.084040 O\n0.621531 0.808320 0.915960 O\n0.378469 0.308320 0.584040 O\n0.878469 0.191680 0.415960 O\n0.129836 0.622252 0.271657 O\n0.370164 0.377748 0.771657 O\n0.870164 0.122252 0.228343 O\n0.271657 0.129836 0.622252 O\n0.629836 0.877748 0.728343 O\n0.771657 0.370164 0.377748 O\n0.228343 0.870164 0.122252 O\n0.728343 0.629836 0.877748 O\n0.622252 0.271657 0.129836 O\n0.122252 0.228343 0.870164 O\n0.877748 0.728343 0.629836 O\n0.377748 0.771657 0.370164 O\n0.164717 0.442331 0.371456 O\n0.335283 0.557669 0.871456 O\n0.835283 0.942331 0.128544 O\n0.371456 0.164717 0.442331 O\n0.664717 0.057669 0.628544 O\n0.871456 0.335283 0.557669 O\n0.128544 0.835283 0.942331 O\n0.628544 0.664717 0.057669 O\n0.442331 0.371456 0.164717 O\n0.942331 0.128544 0.835283 O\n0.057669 0.628544 0.664717 O\n0.557669 0.871456 0.335283 O\n0.035459 0.102207 0.326652 O\n0.464541 0.897793 0.826652 O\n0.964541 0.602207 0.173348 O\n0.326652 0.035459 0.102207 O\n0.535459 0.397793 0.673348 O\n0.826652 0.464541 0.897793 O\n0.173348 0.964541 0.602207 O\n0.673348 0.535459 0.397793 O\n0.102207 0.326652 0.035459 O\n0.602207 0.173348 0.964541 O\n0.397793 0.673348 0.535459 O\n0.897793 0.826652 0.464541 O\n0.144908 0.253136 0.373397 O\n0.355092 0.746864 0.873397 O\n0.855092 0.753136 0.126603 O\n0.373397 0.144908 0.253136 O\n0.644908 0.246864 0.626603 O\n0.873397 0.355092 0.746864 O\n0.126603 0.855092 0.753136 O\n0.626603 0.644908 0.246864 O\n0.253136 0.373397 0.144908 O\n0.753136 0.126603 0.855092 O\n0.246864 0.626603 0.644908 O\n0.746864 0.873397 0.355092 O\n0.873697 0.873697 0.873697 O\n0.626303 0.126303 0.373697 O\n0.126303 0.373697 0.626303 O\n0.373697 0.626303 0.126303 O\n0.128339 0.621698 0.477504 O\n0.371661 0.378302 0.977504 O\n0.871661 0.121698 0.022496 O\n0.477504 0.128339 0.621698 O\n0.628339 0.878302 0.522496 O\n0.977504 0.371661 0.378302 O\n0.022496 0.871661 0.121698 O\n0.522496 0.628339 0.878302 O\n0.621698 0.477504 0.128339 O\n0.121698 0.022496 0.871661 O\n0.878302 0.522496 0.628339 O\n0.378302 0.977504 0.371661 O\n0.077380 0.350913 0.214277 O\n0.422620 0.649087 0.714277 O\n0.922620 0.850913 0.285723 O\n0.214277 0.077380 0.350913 O\n0.577380 0.149087 0.785723 O\n0.714277 0.422620 0.649087 O\n0.285723 0.922620 0.850913 O\n0.785723 0.577380 0.149087 O\n0.350913 0.214277 0.077380 O\n0.850913 0.285723 0.922620 O\n0.149087 0.785723 0.577380 O\n0.649087 0.714277 0.422620 O\n0.105298 0.122576 0.502620 O\n0.394702 0.877424 0.002620 O\n0.894702 0.622576 0.997380 O\n0.502620 0.105298 0.122576 O\n0.605298 0.377424 0.497380 O\n0.002620 0.394702 0.877424 O\n0.997380 0.894702 0.622576 O\n0.497380 0.605298 0.377424 O\n0.122576 0.502620 0.105298 O\n0.622576 0.997380 0.894702 O\n0.377424 0.497380 0.605298 O\n0.877424 0.002620 0.394702 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"K",
"Be",
"B",
"P",
"O"
],
"chemical_system": "B-Be-K-O-P",
"density": 2.4620260097203484,
"density_atomic": 0.07776985250554168,
"volume": 2057.3524938677083,
"volume_molar": 7.743541444380234,
"formula_full": "K12 Be12 B12 P24 O100",
"formula_reduced": "K3Be3B3P6O25",
"formula_anonymous": "A3B3C3D6E25",
"energy": -1197.39268356,
"energy_per_atom": -7.48370427225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1128.69268356,
"band_gap": 0.002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.167000Z",
"spacegroup": 213
},
{
"id": "mp-849954",
"created_at": "2022-09-04T14:40:23.790061Z",
"structure_string": "Li40 Cr10 P20 O90\n1.0\n12.623856 0.000000 -0.277879\n0.000000 7.160877 0.000000\n-2.339878 0.000000 19.283124\nLi Cr P O\n40 10 20 90\ndirect\n0.094668 0.518099 0.949559 Li\n0.083678 0.266884 0.832035 Li\n0.104469 0.012072 0.701398 Li\n0.109542 0.793839 0.559631 Li\n0.094668 0.481901 0.449559 Li\n0.083678 0.733116 0.332035 Li\n0.104469 0.987928 0.201398 Li\n0.109542 0.206161 0.059631 Li\n0.289868 0.796378 0.975112 Li\n0.299073 0.953444 0.837184 Li\n0.303816 0.542548 0.846140 Li\n0.296220 0.972191 0.640392 Li\n0.289868 0.203622 0.475112 Li\n0.299073 0.046556 0.337184 Li\n0.303816 0.457452 0.346140 Li\n0.296220 0.027809 0.140392 Li\n0.518267 0.255087 0.865074 Li\n0.500000 0.580600 0.750000 Li\n0.481733 0.255087 0.634926 Li\n0.500000 0.000000 0.500000 Li\n0.518267 0.744913 0.365074 Li\n0.500000 0.419400 0.250000 Li\n0.481733 0.744913 0.134926 Li\n0.500000 0.000000 0.000000 Li\n0.703780 0.972191 0.859608 Li\n0.696184 0.542548 0.653860 Li\n0.700927 0.953444 0.662816 Li\n0.710132 0.796378 0.524888 Li\n0.703780 0.027809 0.359608 Li\n0.696184 0.457452 0.153860 Li\n0.700927 0.046556 0.162816 Li\n0.710132 0.203622 0.024888 Li\n0.890458 0.793839 0.940369 Li\n0.895531 0.012072 0.798602 Li\n0.916322 0.266884 0.667965 Li\n0.905332 0.518099 0.550441 Li\n0.890458 0.206161 0.440369 Li\n0.895531 0.987928 0.298602 Li\n0.916322 0.733116 0.167965 Li\n0.905332 0.481901 0.050441 Li\n0.100938 0.536909 0.699150 Cr\n0.100938 0.463091 0.199150 Cr\n0.298265 0.519971 0.598250 Cr\n0.298265 0.480029 0.098250 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.701735 0.519971 0.901750 Cr\n0.701735 0.480029 0.401750 Cr\n0.899062 0.536909 0.800850 Cr\n0.899062 0.463091 0.300850 Cr\n0.100128 0.801552 0.833804 P\n0.098455 0.241832 0.568392 P\n0.100128 0.198448 0.333804 P\n0.098455 0.758168 0.068392 P\n0.291584 0.256343 0.953356 P\n0.306086 0.277703 0.740900 P\n0.291584 0.743657 0.453356 P\n0.306086 0.722297 0.240900 P\n0.504160 0.796011 0.873517 P\n0.495840 0.796011 0.626483 P\n0.504160 0.203989 0.373517 P\n0.495840 0.203989 0.126483 P\n0.693914 0.277703 0.759100 P\n0.708416 0.256343 0.546644 P\n0.693914 0.722297 0.259100 P\n0.708416 0.743657 0.046644 P\n0.901545 0.241832 0.931608 P\n0.899872 0.801552 0.666196 P\n0.901545 0.758168 0.431608 P\n0.899872 0.198448 0.166196 P\n0.016760 0.665661 0.860868 O\n0.000000 0.428015 0.750000 O\n0.000302 0.271194 0.513429 O\n0.059406 0.002426 0.830382 O\n0.016760 0.334339 0.360868 O\n0.000000 0.571985 0.250000 O\n0.071388 0.316318 0.639878 O\n0.117995 0.757892 0.756940 O\n0.000302 0.728806 0.013429 O\n0.059406 0.997574 0.330382 O\n0.142448 0.044530 0.584406 O\n0.206046 0.763496 0.881370 O\n0.071388 0.683682 0.139878 O\n0.192766 0.331450 0.906550 O\n0.117995 0.242108 0.256940 O\n0.215464 0.415909 0.758911 O\n0.192602 0.637217 0.640434 O\n0.188044 0.364717 0.539832 O\n0.142448 0.955470 0.084406 O\n0.206046 0.236504 0.381370 O\n0.192766 0.668550 0.406550 O\n0.265153 0.075420 0.743114 O\n0.215464 0.584091 0.258911 O\n0.192602 0.362783 0.140434 O\n0.326448 0.055816 0.940261 O\n0.188044 0.635283 0.039832 O\n0.273274 0.728791 0.531156 O\n0.328430 0.311458 0.664985 O\n0.265153 0.924580 0.243114 O\n0.384575 0.392554 0.936765 O\n0.326448 0.944184 0.440261 O\n0.403730 0.328444 0.793303 O\n0.273274 0.271209 0.031156 O\n0.402935 0.766303 0.821151 O\n0.328430 0.688542 0.164985 O\n0.410229 0.664572 0.653868 O\n0.398942 0.399510 0.551830 O\n0.384575 0.607446 0.436765 O\n0.481919 0.739803 0.948543 O\n0.403730 0.671556 0.293303 O\n0.402935 0.233697 0.321151 O\n0.450904 0.994844 0.618738 O\n0.410229 0.335428 0.153868 O\n0.398942 0.600490 0.051830 O\n0.549096 0.994844 0.881262 O\n0.481919 0.260197 0.448543 O\n0.518081 0.739803 0.551457 O\n0.450904 0.005156 0.118738 O\n0.601058 0.399510 0.948170 O\n0.589771 0.664572 0.846132 O\n0.549096 0.005156 0.381262 O\n0.597065 0.766303 0.678849 O\n0.596270 0.328444 0.706697 O\n0.518081 0.260197 0.051457 O\n0.615425 0.392554 0.563235 O\n0.601058 0.600490 0.448170 O\n0.589771 0.335428 0.346132 O\n0.671570 0.311458 0.835015 O\n0.597065 0.233697 0.178849 O\n0.726726 0.728791 0.968844 O\n0.596270 0.671556 0.206697 O\n0.673552 0.055816 0.559739 O\n0.615425 0.607446 0.063235 O\n0.734847 0.075420 0.756886 O\n0.671570 0.688542 0.335015 O\n0.726726 0.271209 0.468844 O\n0.811956 0.364717 0.960168 O\n0.673552 0.944184 0.059739 O\n0.807398 0.637217 0.859566 O\n0.784536 0.415909 0.741089 O\n0.734847 0.924580 0.256886 O\n0.807234 0.331450 0.593450 O\n0.793954 0.763496 0.618630 O\n0.857552 0.044530 0.915594 O\n0.811956 0.635283 0.460168 O\n0.807398 0.362783 0.359566 O\n0.784536 0.584091 0.241089 O\n0.882005 0.757892 0.743060 O\n0.807234 0.668550 0.093450 O\n0.928612 0.316318 0.860122 O\n0.793954 0.236504 0.118630 O\n0.857552 0.955470 0.415594 O\n0.940594 0.002426 0.669618 O\n0.999698 0.271194 0.986571 O\n0.882005 0.242108 0.243060 O\n0.928612 0.683682 0.360122 O\n0.983240 0.665661 0.639132 O\n0.940594 0.997574 0.169618 O\n0.999698 0.728806 0.486571 O\n0.983240 0.334339 0.139132 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.728906439663527,
"density_atomic": 0.09203349404072347,
"volume": 1738.497507540052,
"volume_molar": 6.543422938322097,
"formula_full": "Li40 Cr10 P20 O90",
"formula_reduced": "Li4CrP2O9",
"formula_anonymous": "AB2C4D9",
"energy": -1137.02081087,
"energy_per_atom": -7.106380067937501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1055.20081087,
"band_gap": 0.5763,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.200000Z",
"spacegroup": 13
},
{
"id": "mp-680580",
"created_at": "2022-09-04T14:41:31.293773Z",
"structure_string": "Zn96 As64\n1.0\n11.917861 0.000000 0.000000\n0.000000 11.917861 0.000000\n0.000000 0.000000 23.871693\nZn As\n96 64\ndirect\n0.137309 0.891332 0.070878 Zn\n0.638394 0.861641 0.554617 Zn\n0.395340 0.626458 0.937475 Zn\n0.361641 0.361606 0.945383 Zn\n0.859654 0.140108 0.195640 Zn\n0.886546 0.632602 0.320162 Zn\n0.140346 0.640108 0.195640 Zn\n0.362691 0.891332 0.929122 Zn\n0.873542 0.395340 0.437475 Zn\n0.126458 0.604660 0.562525 Zn\n0.373542 0.604660 0.437475 Zn\n0.637309 0.108668 0.070878 Zn\n0.138394 0.138359 0.554617 Zn\n0.637309 0.391332 0.929122 Zn\n0.104660 0.873542 0.937475 Zn\n0.870088 0.896318 0.312036 Zn\n0.104660 0.626458 0.062525 Zn\n0.895340 0.373542 0.937475 Zn\n0.626458 0.395340 0.562525 Zn\n0.608668 0.362691 0.429122 Zn\n0.359892 0.640346 0.304360 Zn\n0.867398 0.886546 0.820162 Zn\n0.129912 0.396318 0.312036 Zn\n0.359654 0.640108 0.804360 Zn\n0.638394 0.638359 0.445383 Zn\n0.138394 0.361641 0.445383 Zn\n0.396318 0.370088 0.812036 Zn\n0.886546 0.867398 0.679838 Zn\n0.895340 0.126458 0.062525 Zn\n0.113454 0.367398 0.679838 Zn\n0.862691 0.391332 0.070878 Zn\n0.638359 0.861606 0.945383 Zn\n0.359654 0.859892 0.195640 Zn\n0.640108 0.359654 0.695640 Zn\n0.362691 0.608668 0.070878 Zn\n0.359892 0.859654 0.695640 Zn\n0.108668 0.862691 0.570878 Zn\n0.140346 0.859892 0.804360 Zn\n0.870088 0.603682 0.687964 Zn\n0.138359 0.138394 0.945383 Zn\n0.896318 0.629912 0.812036 Zn\n0.132602 0.113454 0.179838 Zn\n0.603682 0.870088 0.812036 Zn\n0.140108 0.859654 0.304360 Zn\n0.395340 0.873542 0.062525 Zn\n0.891332 0.137309 0.429122 Zn\n0.859892 0.359654 0.304360 Zn\n0.861606 0.861641 0.445383 Zn\n0.859654 0.359892 0.804360 Zn\n0.629912 0.603682 0.312036 Zn\n0.861606 0.638359 0.554617 Zn\n0.138359 0.361606 0.054617 Zn\n0.626458 0.104660 0.437475 Zn\n0.896318 0.870088 0.187964 Zn\n0.108668 0.637309 0.429122 Zn\n0.361606 0.361641 0.554617 Zn\n0.613454 0.632602 0.679838 Zn\n0.867398 0.613454 0.179838 Zn\n0.604660 0.126458 0.937475 Zn\n0.367398 0.113454 0.820162 Zn\n0.862691 0.108668 0.929122 Zn\n0.604660 0.373542 0.062525 Zn\n0.137309 0.608668 0.929122 Zn\n0.891332 0.362691 0.570878 Zn\n0.113454 0.132602 0.320162 Zn\n0.132602 0.386546 0.820162 Zn\n0.861641 0.861606 0.054617 Zn\n0.640346 0.359892 0.195640 Zn\n0.638359 0.638394 0.054617 Zn\n0.140108 0.640346 0.695640 Zn\n0.370088 0.396318 0.687964 Zn\n0.370088 0.103682 0.312036 Zn\n0.373542 0.895340 0.562525 Zn\n0.386546 0.132602 0.679838 Zn\n0.603682 0.629912 0.187964 Zn\n0.361641 0.138394 0.054617 Zn\n0.126458 0.895340 0.437475 Zn\n0.873542 0.104660 0.562525 Zn\n0.629912 0.896318 0.687964 Zn\n0.608668 0.137309 0.570878 Zn\n0.640346 0.140108 0.804360 Zn\n0.859892 0.140346 0.695640 Zn\n0.391332 0.637309 0.570878 Zn\n0.396318 0.129912 0.187964 Zn\n0.386546 0.367398 0.320162 Zn\n0.640108 0.140346 0.304360 Zn\n0.613454 0.867398 0.320162 Zn\n0.861641 0.638394 0.945383 Zn\n0.361606 0.138359 0.445383 Zn\n0.367398 0.386546 0.179838 Zn\n0.103682 0.129912 0.812036 Zn\n0.103682 0.370088 0.187964 Zn\n0.632602 0.613454 0.820162 Zn\n0.129912 0.103682 0.687964 Zn\n0.391332 0.862691 0.429122 Zn\n0.632602 0.886546 0.179838 Zn\n0.755267 0.998681 0.752471 As\n0.250000 0.750000 0.624586 As\n0.500590 0.750000 0.000000 As\n0.001185 0.004536 0.625437 As\n0.495464 0.001185 0.125437 As\n0.997368 0.250000 0.500000 As\n0.998681 0.744733 0.252471 As\n0.498681 0.255267 0.252471 As\n0.250000 0.250000 0.625209 As\n0.750000 0.999410 0.500000 As\n0.244733 0.001319 0.247529 As\n0.497368 0.750000 0.500000 As\n0.000590 0.250000 0.000000 As\n0.995464 0.501185 0.874563 As\n0.250000 0.997368 0.000000 As\n0.750000 0.250000 0.624586 As\n0.250000 0.499410 0.500000 As\n0.498815 0.004536 0.374563 As\n0.744733 0.501319 0.752471 As\n0.998681 0.755267 0.747529 As\n0.995464 0.998815 0.125437 As\n0.255267 0.001319 0.752471 As\n0.002632 0.750000 0.500000 As\n0.498815 0.495464 0.625437 As\n0.750000 0.750000 0.625209 As\n0.250000 0.502632 0.000000 As\n0.999410 0.750000 0.000000 As\n0.250000 0.250000 0.874791 As\n0.250000 0.000590 0.500000 As\n0.750000 0.750000 0.374791 As\n0.244733 0.498681 0.752471 As\n0.750000 0.497368 0.000000 As\n0.750000 0.500590 0.500000 As\n0.001185 0.495464 0.374563 As\n0.004536 0.001185 0.874563 As\n0.750000 0.750000 0.874791 As\n0.001319 0.244733 0.252471 As\n0.998815 0.995464 0.374563 As\n0.501319 0.755267 0.252471 As\n0.750000 0.250000 0.375414 As\n0.250000 0.750000 0.375414 As\n0.495464 0.498815 0.874563 As\n0.504536 0.501185 0.125437 As\n0.998815 0.504536 0.625437 As\n0.504536 0.998815 0.874563 As\n0.255267 0.498681 0.247529 As\n0.250000 0.750000 0.875414 As\n0.744733 0.998681 0.247529 As\n0.501319 0.744733 0.747529 As\n0.750000 0.250000 0.124586 As\n0.750000 0.250000 0.875414 As\n0.501185 0.995464 0.625437 As\n0.498681 0.244733 0.747529 As\n0.004536 0.498815 0.125437 As\n0.750000 0.002632 0.000000 As\n0.750000 0.750000 0.125209 As\n0.250000 0.250000 0.125209 As\n0.001319 0.255267 0.747529 As\n0.501185 0.504536 0.374563 As\n0.499410 0.250000 0.000000 As\n0.755267 0.501319 0.247529 As\n0.250000 0.750000 0.124586 As\n0.250000 0.250000 0.374791 As\n0.502632 0.250000 0.500000 As\n",
"nsites": 160,
"nelements": 2,
"elements": [
"Zn",
"As"
],
"chemical_system": "As-Zn",
"density": 5.42354724097907,
"density_atomic": 0.04718893004218893,
"volume": 3390.625722112223,
"volume_molar": 12.761765851897783,
"formula_full": "Zn96 As64",
"formula_reduced": "Zn3As2",
"formula_anonymous": "A2B3",
"energy": -442.80280801,
"energy_per_atom": -2.7675175500624998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -442.80280801,
"band_gap": 0.1646999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.044000Z",
"spacegroup": 133
},
{
"id": "mp-652068",
"created_at": "2022-09-04T14:39:47.217937Z",
"structure_string": "K16 S32 N16 O64 F32\n1.0\n12.177711 0.000000 0.000000\n0.000000 14.267658 0.000000\n0.000000 0.000000 14.619302\nK S N O F\n16 32 16 64 32\ndirect\n0.004256 0.340242 0.552934 K\n0.128111 0.891302 0.220403 K\n0.628111 0.108698 0.279597 K\n0.871889 0.608698 0.720403 K\n0.495744 0.340242 0.052934 K\n0.004256 0.840242 0.947066 K\n0.628111 0.608698 0.220403 K\n0.128111 0.391302 0.279597 K\n0.504256 0.159758 0.552934 K\n0.495744 0.840242 0.447066 K\n0.504256 0.659758 0.947066 K\n0.371889 0.891302 0.720403 K\n0.995744 0.659758 0.447066 K\n0.371889 0.391302 0.779597 K\n0.995744 0.159758 0.052934 K\n0.871889 0.108698 0.779597 K\n0.298825 0.638360 0.326842 S\n0.798825 0.361640 0.173158 S\n0.350532 0.051674 0.340544 S\n0.850532 0.448326 0.340544 S\n0.681583 0.625230 0.529871 S\n0.318417 0.374770 0.470129 S\n0.318417 0.874770 0.029871 S\n0.025224 0.333470 0.835224 S\n0.798825 0.861640 0.326842 S\n0.181583 0.874770 0.529871 S\n0.649468 0.448326 0.840544 S\n0.201175 0.138360 0.673158 S\n0.974776 0.166530 0.335224 S\n0.181583 0.374770 0.970129 S\n0.149468 0.551674 0.659456 S\n0.850532 0.948326 0.159456 S\n0.474776 0.833470 0.164776 S\n0.149468 0.051674 0.840544 S\n0.649468 0.948326 0.659456 S\n0.701175 0.861640 0.826842 S\n0.201175 0.638360 0.826842 S\n0.818417 0.625230 0.029871 S\n0.298825 0.138360 0.173158 S\n0.525224 0.666530 0.664776 S\n0.681583 0.125230 0.970129 S\n0.025224 0.833470 0.664776 S\n0.474776 0.333470 0.335224 S\n0.350532 0.551674 0.159456 S\n0.974776 0.666530 0.164776 S\n0.525224 0.166530 0.835224 S\n0.701175 0.361640 0.673158 S\n0.818417 0.125230 0.470129 S\n0.616027 0.894275 0.750080 N\n0.645527 0.639229 0.633469 N\n0.854473 0.139229 0.366531 N\n0.616027 0.394275 0.749920 N\n0.116027 0.105725 0.749920 N\n0.383973 0.605725 0.250080 N\n0.883973 0.894275 0.250080 N\n0.883973 0.394275 0.249920 N\n0.383973 0.105725 0.249920 N\n0.645527 0.139229 0.866531 N\n0.145527 0.860771 0.633469 N\n0.145527 0.360771 0.866531 N\n0.354473 0.860771 0.133469 N\n0.854473 0.639229 0.133469 N\n0.116027 0.605725 0.750080 N\n0.354473 0.360771 0.366531 N\n0.727623 0.022997 0.667939 O\n0.549490 0.966704 0.609104 O\n0.299078 0.886407 0.529812 O\n0.022755 0.327091 0.737469 O\n0.867351 0.185952 0.537114 O\n0.791611 0.424222 0.655474 O\n0.272377 0.977003 0.332061 O\n0.299078 0.386407 0.970188 O\n0.632649 0.685952 0.462886 O\n0.291611 0.575778 0.844526 O\n0.799078 0.613593 0.529812 O\n0.200922 0.886407 0.029812 O\n0.450510 0.533296 0.109104 O\n0.522755 0.672909 0.762531 O\n0.791611 0.924222 0.844526 O\n0.527926 0.260198 0.386626 O\n0.799078 0.113593 0.970188 O\n0.141571 0.678195 0.901279 O\n0.358429 0.178195 0.098721 O\n0.132649 0.814048 0.462886 O\n0.641571 0.321805 0.598721 O\n0.022755 0.827091 0.762531 O\n0.227623 0.977003 0.832061 O\n0.549490 0.466704 0.890896 O\n0.049490 0.033296 0.890896 O\n0.772377 0.022997 0.167939 O\n0.272377 0.477003 0.167939 O\n0.708389 0.924222 0.344526 O\n0.358429 0.678195 0.401279 O\n0.477245 0.827091 0.262531 O\n0.708389 0.424222 0.155474 O\n0.950510 0.966704 0.109104 O\n0.141571 0.178195 0.598721 O\n0.367351 0.814048 0.962886 O\n0.972074 0.760198 0.613374 O\n0.977245 0.672909 0.262531 O\n0.641571 0.821805 0.901279 O\n0.977245 0.172909 0.237469 O\n0.772377 0.522997 0.332061 O\n0.027926 0.239802 0.386626 O\n0.858429 0.321805 0.098721 O\n0.027926 0.739802 0.113374 O\n0.522755 0.172909 0.737469 O\n0.858429 0.821805 0.401279 O\n0.477245 0.327091 0.237469 O\n0.867351 0.685952 0.962886 O\n0.450510 0.033296 0.390896 O\n0.367351 0.314048 0.537114 O\n0.972074 0.260198 0.886626 O\n0.200922 0.386407 0.470188 O\n0.632649 0.185952 0.037114 O\n0.472074 0.239802 0.886626 O\n0.727623 0.522997 0.832061 O\n0.472074 0.739802 0.613374 O\n0.700922 0.113593 0.470188 O\n0.700922 0.613593 0.029812 O\n0.208389 0.575778 0.344526 O\n0.227623 0.477003 0.667939 O\n0.049490 0.533296 0.609104 O\n0.950510 0.466704 0.390896 O\n0.132649 0.314048 0.037114 O\n0.208389 0.075778 0.155474 O\n0.527926 0.760198 0.113374 O\n0.291611 0.075778 0.655474 O\n0.738954 0.272031 0.222487 F\n0.761046 0.272031 0.722487 F\n0.366345 0.476643 0.493729 F\n0.454361 0.073466 0.857994 F\n0.866345 0.523357 0.006271 F\n0.045639 0.573466 0.142006 F\n0.954361 0.426534 0.857994 F\n0.954361 0.926534 0.642006 F\n0.366345 0.976643 0.006271 F\n0.633655 0.523357 0.506271 F\n0.238954 0.227969 0.222487 F\n0.289156 0.130368 0.401372 F\n0.261046 0.227969 0.722487 F\n0.761046 0.772031 0.777513 F\n0.545639 0.926534 0.142006 F\n0.454361 0.573466 0.642006 F\n0.738954 0.772031 0.277513 F\n0.789156 0.369632 0.401372 F\n0.710844 0.869632 0.598628 F\n0.210844 0.630368 0.598628 F\n0.866345 0.023357 0.493729 F\n0.238954 0.727969 0.277513 F\n0.710844 0.369632 0.901372 F\n0.045639 0.073466 0.357994 F\n0.289156 0.630368 0.098628 F\n0.261046 0.727969 0.777513 F\n0.133655 0.476643 0.993729 F\n0.210844 0.130368 0.901372 F\n0.789156 0.869632 0.098628 F\n0.545639 0.426534 0.357994 F\n0.133655 0.976643 0.506271 F\n0.633655 0.023357 0.993729 F\n",
"nsites": 160,
"nelements": 5,
"elements": [
"K",
"S",
"N",
"O",
"F"
],
"chemical_system": "F-K-N-O-S",
"density": 2.2930994836325214,
"density_atomic": 0.0629904906401762,
"volume": 2540.065942873444,
"volume_molar": 9.56039665479125,
"formula_full": "K16 S32 N16 O64 F32",
"formula_reduced": "KS2N(O2F)2",
"formula_anonymous": "ABC2D2E4",
"energy": -944.37389105,
"energy_per_atom": -5.9023368190625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -879.84589105,
"band_gap": 5.4398,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.433000Z",
"spacegroup": 61
},
{
"id": "mp-1204132",
"created_at": "2022-09-04T14:46:30.766423Z",
"structure_string": "Zn12 H56 C40 O52\n1.0\n11.686984 0.000000 0.000000\n0.000000 10.250592 0.000000\n-11.316275 0.000000 15.316144\nZn H C O\n12 56 40 52\ndirect\n0.875559 0.923978 0.132119 Zn\n0.124441 0.423978 0.367881 Zn\n0.124441 0.076022 0.867881 Zn\n0.875559 0.576022 0.632119 Zn\n0.065510 0.115747 0.306617 Zn\n0.934490 0.615747 0.193383 Zn\n0.934490 0.884253 0.693383 Zn\n0.065510 0.384253 0.806617 Zn\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.024558 0.756891 0.370002 H\n0.975442 0.256891 0.129998 H\n0.975442 0.243109 0.629998 H\n0.024558 0.743109 0.870002 H\n0.282755 0.056235 0.260947 H\n0.717245 0.556235 0.239053 H\n0.717245 0.943765 0.739053 H\n0.282755 0.443765 0.760947 H\n0.000133 0.615582 0.053473 H\n0.999867 0.115582 0.446527 H\n0.999867 0.384418 0.946527 H\n0.000133 0.884418 0.553473 H\n0.746483 0.199857 0.227363 H\n0.253517 0.699857 0.272637 H\n0.253517 0.800143 0.772637 H\n0.746483 0.300143 0.727363 H\n0.735338 0.154685 0.926841 H\n0.264662 0.654685 0.573159 H\n0.264662 0.845315 0.073159 H\n0.735338 0.345315 0.426841 H\n0.519317 0.708839 0.024604 H\n0.480683 0.208839 0.475396 H\n0.480683 0.291161 0.975396 H\n0.519317 0.791161 0.524604 H\n0.352529 0.396112 0.270849 H\n0.647471 0.896112 0.229151 H\n0.647471 0.603888 0.729151 H\n0.352529 0.103888 0.770849 H\n0.236237 0.313205 0.168019 H\n0.763763 0.813205 0.331981 H\n0.763763 0.686795 0.831981 H\n0.236237 0.186795 0.668019 H\n0.548931 0.385768 0.261270 H\n0.451069 0.885768 0.238730 H\n0.451069 0.614232 0.738730 H\n0.548931 0.114232 0.761270 H\n0.462318 0.236198 0.207142 H\n0.537682 0.736198 0.292858 H\n0.537682 0.763802 0.792858 H\n0.462318 0.263802 0.707142 H\n0.502756 0.417606 0.118636 H\n0.497244 0.917606 0.381364 H\n0.497244 0.582394 0.881364 H\n0.502756 0.082394 0.618636 H\n0.336084 0.337602 0.064608 H\n0.663916 0.837602 0.435392 H\n0.663916 0.662398 0.935392 H\n0.336084 0.162398 0.564608 H\n0.253020 0.557304 0.046203 H\n0.746980 0.057304 0.453797 H\n0.746980 0.442696 0.953797 H\n0.253020 0.942696 0.546203 H\n0.416125 0.610164 0.145761 H\n0.583875 0.110164 0.354239 H\n0.583875 0.389836 0.854239 H\n0.416125 0.889836 0.645761 H\n0.324338 0.384003 0.204859 C\n0.675662 0.884003 0.295141 C\n0.675662 0.615997 0.795141 C\n0.324338 0.115997 0.704859 C\n0.449922 0.342539 0.205118 C\n0.550078 0.842539 0.294882 C\n0.550078 0.657461 0.794882 C\n0.449922 0.157461 0.705118 C\n0.410789 0.401786 0.119584 C\n0.589211 0.901786 0.380416 C\n0.589211 0.598214 0.880416 C\n0.410789 0.098214 0.619584 C\n0.338428 0.529478 0.113984 C\n0.661572 0.029478 0.386016 C\n0.661572 0.470522 0.886016 C\n0.338428 0.970522 0.613984 C\n0.010508 0.836305 0.326238 C\n0.989492 0.336305 0.173762 C\n0.989492 0.163695 0.673762 C\n0.010508 0.663695 0.826238 C\n0.177232 0.028581 0.201634 C\n0.822768 0.528581 0.298366 C\n0.822768 0.971419 0.798366 C\n0.177232 0.471419 0.701634 C\n0.982557 0.720082 0.058178 C\n0.017443 0.220082 0.441822 C\n0.017443 0.279918 0.941822 C\n0.982557 0.779918 0.558178 C\n0.729641 0.129379 0.178165 C\n0.270359 0.629379 0.321835 C\n0.270359 0.870621 0.821835 C\n0.729641 0.370621 0.678165 C\n0.726352 0.092452 0.970610 C\n0.273648 0.592452 0.529390 C\n0.273648 0.907548 0.029390 C\n0.726352 0.407548 0.470610 C\n0.634714 0.728766 0.066461 C\n0.365286 0.228766 0.433539 C\n0.365286 0.271234 0.933539 C\n0.634714 0.771234 0.566461 C\n0.277635 0.508983 0.160900 O\n0.722365 0.008983 0.339100 O\n0.722365 0.491017 0.839100 O\n0.277635 0.991017 0.660900 O\n0.947547 0.805753 0.245804 O\n0.052453 0.305753 0.254196 O\n0.052453 0.194247 0.754196 O\n0.947547 0.694247 0.745804 O\n0.057253 0.946709 0.360444 O\n0.942747 0.446709 0.139556 O\n0.942747 0.053291 0.639556 O\n0.057253 0.553291 0.860444 O\n0.078514 0.016187 0.211596 O\n0.921486 0.516187 0.288404 O\n0.921486 0.983813 0.788404 O\n0.078514 0.483813 0.711596 O\n0.166477 0.012343 0.132588 O\n0.833523 0.512343 0.367412 O\n0.833523 0.987657 0.867412 O\n0.166477 0.487657 0.632588 O\n0.954242 0.748749 0.112269 O\n0.045758 0.248749 0.387731 O\n0.045758 0.251251 0.887731 O\n0.954242 0.751251 0.612269 O\n0.992441 0.798231 0.011278 O\n0.007559 0.298231 0.488722 O\n0.007559 0.201769 0.988722 O\n0.992441 0.701769 0.511278 O\n0.842958 0.078803 0.193369 O\n0.157042 0.578803 0.306631 O\n0.157042 0.921197 0.806631 O\n0.842958 0.421197 0.693369 O\n0.603392 0.107475 0.114296 O\n0.396608 0.607475 0.385704 O\n0.396608 0.892525 0.885704 O\n0.603392 0.392525 0.614296 O\n0.836827 0.022296 0.024412 O\n0.163173 0.522296 0.475588 O\n0.163173 0.977704 0.975588 O\n0.836827 0.477704 0.524412 O\n0.612998 0.098328 0.963549 O\n0.387002 0.598328 0.536451 O\n0.387002 0.901672 0.036451 O\n0.612998 0.401672 0.463549 O\n0.669553 0.848381 0.067665 O\n0.330447 0.348381 0.432335 O\n0.330447 0.151619 0.932335 O\n0.669553 0.651619 0.567665 O\n0.715957 0.633967 0.107003 O\n0.284043 0.133967 0.392997 O\n0.284043 0.366033 0.892997 O\n0.715957 0.866033 0.607003 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.9491418074752749,
"density_atomic": 0.08720053400360872,
"volume": 1834.8511488860668,
"volume_molar": 6.906082432649757,
"formula_full": "Zn12 H56 C40 O52",
"formula_reduced": "Zn3H14C10O13",
"formula_anonymous": "A3B10C13D14",
"energy": -989.2789922400002,
"energy_per_atom": -6.182993701500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -953.55499224,
"band_gap": 3.8669,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0965513,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.908000Z",
"spacegroup": 14
},
{
"id": "mp-1080284",
"created_at": "2022-09-04T14:48:00.258150Z",
"structure_string": "Rb16 Mg8 Si40 O96\n1.0\n13.634821 0.000000 0.000000\n-0.000000 13.658398 0.000000\n0.000000 0.000000 13.807915\nRb Mg Si O\n16 8 40 96\ndirect\n0.646675 0.152979 0.354227 Rb\n0.146675 0.347021 0.645773 Rb\n0.353325 0.652979 0.145773 Rb\n0.853325 0.847021 0.854227 Rb\n0.353325 0.847021 0.645773 Rb\n0.853325 0.652979 0.354227 Rb\n0.646675 0.347021 0.854227 Rb\n0.146675 0.152979 0.145773 Rb\n0.899691 0.389209 0.108870 Rb\n0.399691 0.110791 0.891130 Rb\n0.100309 0.889209 0.391130 Rb\n0.600309 0.610791 0.608870 Rb\n0.100309 0.610791 0.891130 Rb\n0.600309 0.889209 0.108870 Rb\n0.899691 0.110791 0.608870 Rb\n0.399691 0.389209 0.391130 Rb\n0.868612 0.828606 0.564939 Mg\n0.368612 0.671394 0.435061 Mg\n0.131388 0.328606 0.935061 Mg\n0.631388 0.171394 0.064939 Mg\n0.131388 0.171394 0.435061 Mg\n0.631388 0.328606 0.564939 Mg\n0.868612 0.671394 0.064939 Mg\n0.368612 0.828606 0.935061 Mg\n0.607079 0.656843 0.899621 Si\n0.107079 0.843157 0.100379 Si\n0.392921 0.156843 0.600379 Si\n0.892921 0.343157 0.399621 Si\n0.392921 0.343157 0.100379 Si\n0.892921 0.156843 0.899621 Si\n0.607079 0.843157 0.399621 Si\n0.107079 0.656843 0.600379 Si\n0.104070 0.110696 0.860133 Si\n0.604070 0.389304 0.139867 Si\n0.895930 0.610696 0.639867 Si\n0.395930 0.889304 0.360133 Si\n0.895930 0.889304 0.139867 Si\n0.395930 0.610696 0.860133 Si\n0.104070 0.389304 0.360133 Si\n0.604070 0.110696 0.639867 Si\n0.141160 0.615407 0.384008 Si\n0.641160 0.884593 0.615992 Si\n0.858840 0.115407 0.115992 Si\n0.358840 0.384593 0.884008 Si\n0.858840 0.384593 0.615992 Si\n0.358840 0.115407 0.384008 Si\n0.141160 0.884593 0.884008 Si\n0.641160 0.615407 0.115992 Si\n0.426009 0.373245 0.678333 Si\n0.926009 0.126755 0.321667 Si\n0.573991 0.873245 0.821667 Si\n0.073991 0.626755 0.178333 Si\n0.573991 0.626755 0.321667 Si\n0.073991 0.873245 0.678333 Si\n0.426009 0.126755 0.178333 Si\n0.926009 0.373245 0.821667 Si\n0.322251 0.922001 0.149859 Si\n0.822251 0.577999 0.850141 Si\n0.677749 0.422001 0.350141 Si\n0.177749 0.077999 0.649859 Si\n0.677749 0.077999 0.850141 Si\n0.177749 0.422001 0.149859 Si\n0.322251 0.577999 0.649859 Si\n0.822251 0.922001 0.350141 Si\n0.983085 0.393612 0.338364 O\n0.483085 0.106388 0.661636 O\n0.016915 0.893612 0.161636 O\n0.516915 0.606388 0.838364 O\n0.016915 0.606388 0.661636 O\n0.516915 0.893612 0.338364 O\n0.983085 0.106388 0.838364 O\n0.483085 0.393612 0.161636 O\n0.643277 0.496570 0.105861 O\n0.143277 0.003430 0.894139 O\n0.356723 0.996570 0.394139 O\n0.856723 0.503430 0.605861 O\n0.356723 0.503430 0.894139 O\n0.856723 0.996570 0.105861 O\n0.643277 0.003430 0.605861 O\n0.143277 0.496570 0.394139 O\n0.913546 0.156084 0.016224 O\n0.413546 0.343916 0.983776 O\n0.086454 0.656084 0.483776 O\n0.586454 0.843916 0.516224 O\n0.086454 0.843916 0.983776 O\n0.586454 0.656084 0.016224 O\n0.913546 0.343916 0.516224 O\n0.413546 0.156084 0.483776 O\n0.253290 0.340042 0.866134 O\n0.753290 0.159958 0.133866 O\n0.746710 0.840042 0.633866 O\n0.246710 0.659958 0.366134 O\n0.746710 0.659958 0.133866 O\n0.246710 0.840042 0.866134 O\n0.253290 0.159958 0.366134 O\n0.753290 0.340042 0.633866 O\n0.123105 0.727847 0.130781 O\n0.623105 0.772153 0.869219 O\n0.876895 0.227847 0.369219 O\n0.376895 0.272153 0.630781 O\n0.876895 0.272153 0.869219 O\n0.376895 0.227847 0.130781 O\n0.123105 0.772153 0.630781 O\n0.623105 0.727847 0.369219 O\n0.843938 0.632898 0.745812 O\n0.343938 0.867102 0.254188 O\n0.156062 0.132898 0.754188 O\n0.656062 0.367102 0.245812 O\n0.156062 0.367102 0.254188 O\n0.656062 0.132898 0.745812 O\n0.843938 0.867102 0.245812 O\n0.343938 0.632898 0.754188 O\n0.470116 0.901683 0.866006 O\n0.970116 0.598317 0.133994 O\n0.529884 0.401683 0.633994 O\n0.029884 0.098317 0.366006 O\n0.529884 0.098317 0.133994 O\n0.029884 0.401683 0.866006 O\n0.470116 0.598317 0.366006 O\n0.970116 0.901683 0.633994 O\n0.159913 0.957938 0.660367 O\n0.659913 0.542062 0.339633 O\n0.840087 0.457938 0.839633 O\n0.340087 0.042062 0.160367 O\n0.840087 0.042062 0.339633 O\n0.340087 0.457938 0.660367 O\n0.159913 0.542062 0.160367 O\n0.659913 0.957938 0.839633 O\n0.387197 0.627242 0.567528 O\n0.887197 0.872758 0.432472 O\n0.612803 0.127242 0.932472 O\n0.112803 0.372758 0.067528 O\n0.612803 0.372758 0.432472 O\n0.112803 0.127242 0.567528 O\n0.387197 0.872758 0.067528 O\n0.887197 0.627242 0.932472 O\n0.702771 0.909479 0.370337 O\n0.202771 0.590521 0.629663 O\n0.297229 0.409479 0.129663 O\n0.797229 0.090521 0.870337 O\n0.297229 0.090521 0.629663 O\n0.797229 0.409479 0.370337 O\n0.702771 0.590521 0.870337 O\n0.202771 0.909479 0.129663 O\n0.627852 0.187907 0.557768 O\n0.127852 0.312093 0.442232 O\n0.372148 0.687907 0.942232 O\n0.872148 0.812093 0.057768 O\n0.372148 0.812093 0.442232 O\n0.872148 0.687907 0.557768 O\n0.627852 0.312093 0.057768 O\n0.127852 0.187907 0.942232 O\n0.436578 0.146436 0.296485 O\n0.936578 0.353564 0.703515 O\n0.563422 0.646436 0.203515 O\n0.063422 0.853564 0.796485 O\n0.563422 0.853564 0.703515 O\n0.063422 0.646436 0.296485 O\n0.436578 0.353564 0.796485 O\n0.936578 0.146436 0.203515 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Rb-Si",
"density": 2.7259424881750096,
"density_atomic": 0.06222181470382804,
"volume": 2571.445412860265,
"volume_molar": 9.678503895563018,
"formula_full": "Rb16 Mg8 Si40 O96",
"formula_reduced": "Rb2MgSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1218.6019388,
"energy_per_atom": -7.6162621175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1152.6499388,
"band_gap": 4.1926,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.959000Z",
"spacegroup": 61
},
{
"id": "mp-667326",
"created_at": "2022-09-04T14:46:15.686281Z",
"structure_string": "K80 In16 O64\n1.0\n13.459676 0.000000 0.000000\n-0.075958 16.914366 0.000000\n-6.674813 -7.024735 14.086586\nK In O\n80 16 64\ndirect\n0.516260 0.875413 0.970756 K\n0.889860 0.891921 0.720093 K\n0.472042 0.050386 0.610907 K\n0.220334 0.308572 0.445918 K\n0.268346 0.865333 0.546018 K\n0.416401 0.747369 0.255831 K\n0.211076 0.487157 0.786351 K\n0.486526 0.886211 0.161212 K\n0.316009 0.944537 0.858034 K\n0.585967 0.545106 0.351788 K\n0.896599 0.990527 0.230953 K\n0.822904 0.488451 0.401299 K\n0.271653 0.189267 0.547413 K\n0.728347 0.810733 0.452587 K\n0.712111 0.016588 0.607025 K\n0.105175 0.213292 0.885162 K\n0.414033 0.454894 0.648212 K\n0.177096 0.511549 0.598701 K\n0.582619 0.350775 0.333866 K\n0.257834 0.670979 0.021913 K\n0.830703 0.732868 0.899644 K\n0.967697 0.564507 0.628331 K\n0.110140 0.108079 0.279907 K\n0.454952 0.874171 0.746155 K\n0.788924 0.512843 0.213649 K\n0.966360 0.380713 0.756503 K\n0.596593 0.666355 0.876000 K\n0.723711 0.287297 0.645363 K\n0.680801 0.764021 0.717571 K\n0.133156 0.756067 0.700901 K\n0.073928 0.863437 0.344546 K\n0.652260 0.764150 0.108939 K\n0.276289 0.712703 0.354637 K\n0.731654 0.134667 0.453982 K\n0.004929 0.606169 0.842349 K\n0.252925 0.846383 0.995598 K\n0.586027 0.634305 0.223949 K\n0.000478 0.916685 0.523115 K\n0.527958 0.949614 0.389093 K\n0.702821 0.978094 0.780420 K\n0.311034 0.521012 0.213064 K\n0.103401 0.009473 0.769047 K\n0.894825 0.786708 0.114838 K\n0.297179 0.021906 0.219580 K\n0.007457 0.605967 0.032935 K\n0.999522 0.083315 0.476885 K\n0.170982 0.273525 0.717801 K\n0.169297 0.267132 0.100356 K\n0.403407 0.333645 0.124000 K\n0.926072 0.136563 0.655454 K\n0.779666 0.691428 0.554082 K\n0.347740 0.235850 0.891061 K\n0.990997 0.198374 0.145852 K\n0.319199 0.235979 0.282429 K\n0.866844 0.243933 0.299099 K\n0.545048 0.125829 0.253845 K\n0.287889 0.983412 0.392975 K\n0.583599 0.252631 0.744169 K\n0.829018 0.726475 0.282199 K\n0.742166 0.329021 0.978087 K\n0.791296 0.360763 0.520006 K\n0.465508 0.573703 0.970333 K\n0.513474 0.113789 0.838788 K\n0.032303 0.435493 0.371669 K\n0.009003 0.801626 0.854148 K\n0.021447 0.946979 0.059301 K\n0.995071 0.393831 0.157651 K\n0.517917 0.408737 0.506731 K\n0.482083 0.591263 0.493269 K\n0.978553 0.053021 0.940699 K\n0.208704 0.639237 0.479994 K\n0.688966 0.478988 0.786936 K\n0.413973 0.365695 0.776051 K\n0.483740 0.124587 0.029244 K\n0.747075 0.153617 0.004402 K\n0.992543 0.394033 0.967065 K\n0.534492 0.426297 0.029667 K\n0.683991 0.055463 0.141966 K\n0.033640 0.619287 0.243497 K\n0.417381 0.649225 0.666134 K\n0.252592 0.073206 0.666427 In\n0.969301 0.701289 0.476791 In\n0.328252 0.688089 0.841658 In\n0.514120 0.798218 0.515817 In\n0.260329 0.439742 0.346209 In\n0.030699 0.298711 0.523209 In\n0.739671 0.560258 0.653791 In\n0.747408 0.926794 0.333573 In\n0.755231 0.943140 0.975762 In\n0.155832 0.821336 0.161162 In\n0.844168 0.178664 0.838838 In\n0.746684 0.539893 0.012884 In\n0.253316 0.460107 0.987116 In\n0.485880 0.201782 0.484183 In\n0.671748 0.311911 0.158342 In\n0.244769 0.056860 0.024238 In\n0.112928 0.505844 0.920372 O\n0.887072 0.494156 0.079628 O\n0.319286 0.149973 0.389695 O\n0.358460 0.779293 0.794226 O\n0.498872 0.685605 0.391596 O\n0.605491 0.589044 0.689445 O\n0.307608 0.488318 0.495209 O\n0.321559 0.861797 0.195577 O\n0.678441 0.138203 0.804423 O\n0.096618 0.935131 0.223763 O\n0.819894 0.467947 0.695552 O\n0.903382 0.064869 0.776237 O\n0.806824 0.990611 0.483083 O\n0.501128 0.314395 0.608404 O\n0.425919 0.885046 0.468518 O\n0.383110 0.572867 0.782862 O\n0.276115 0.156393 0.988428 O\n0.574988 0.255871 0.009468 O\n0.641540 0.220707 0.205774 O\n0.057006 0.745394 0.417529 O\n0.723885 0.843607 0.011572 O\n0.147737 0.322029 0.280677 O\n0.870717 0.879272 0.291156 O\n0.425012 0.744129 0.990532 O\n0.193176 0.009389 0.516917 O\n0.034973 0.189225 0.405521 O\n0.852263 0.677971 0.719323 O\n0.157715 0.655054 0.799907 O\n0.061684 0.767411 0.010563 O\n0.321451 0.987086 0.725183 O\n0.831772 0.898956 0.882463 O\n0.376755 0.570879 0.100288 O\n0.168228 0.101044 0.117537 O\n0.129283 0.120728 0.708844 O\n0.863332 0.055749 0.102190 O\n0.623245 0.429121 0.899712 O\n0.180106 0.532053 0.304448 O\n0.842285 0.344946 0.200093 O\n0.872458 0.268026 0.789902 O\n0.136668 0.944251 0.897810 O\n0.938316 0.232589 0.989437 O\n0.211257 0.374938 0.035534 O\n0.678549 0.012914 0.274817 O\n0.788743 0.625062 0.964466 O\n0.942994 0.254606 0.582471 O\n0.965027 0.810775 0.594479 O\n0.608650 0.992104 0.925598 O\n0.680714 0.850027 0.610305 O\n0.391350 0.007896 0.074402 O\n0.041673 0.607065 0.520256 O\n0.430950 0.751095 0.576944 O\n0.800698 0.645097 0.381739 O\n0.692392 0.511682 0.504791 O\n0.394509 0.410956 0.310555 O\n0.127542 0.731974 0.210098 O\n0.569050 0.248905 0.423056 O\n0.320753 0.396619 0.890027 O\n0.679247 0.603381 0.109973 O\n0.574081 0.114954 0.531482 O\n0.376648 0.183349 0.719659 O\n0.958327 0.392935 0.479744 O\n0.623352 0.816651 0.280341 O\n0.616890 0.427133 0.217138 O\n0.199302 0.354903 0.618261 O\n",
"nsites": 160,
"nelements": 3,
"elements": [
"K",
"In",
"O"
],
"chemical_system": "In-K-O",
"density": 3.100994990350771,
"density_atomic": 0.04989119451488026,
"volume": 3206.978737546148,
"volume_molar": 12.070548357393749,
"formula_full": "K80 In16 O64",
"formula_reduced": "K5InO4",
"formula_anonymous": "AB4C5",
"energy": -701.3209658799999,
"energy_per_atom": -4.38325603675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -657.35296588,
"band_gap": 2.2674,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028254,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.222000Z",
"spacegroup": 2
},
{
"id": "mp-699496",
"created_at": "2022-09-04T14:39:28.429726Z",
"structure_string": "K8 Cd12 H40 S16 O84\n1.0\n10.080367 0.000000 0.000000\n0.000000 10.218073 0.000000\n0.000000 3.054336 20.499313\nK Cd H S O\n8 12 40 16 84\ndirect\n0.509591 0.223792 0.749814 K\n0.009591 0.276208 0.250186 K\n0.490409 0.776208 0.250186 K\n0.990409 0.723792 0.749814 K\n0.735505 0.636483 0.613505 K\n0.235505 0.863517 0.386495 K\n0.264495 0.363517 0.386495 K\n0.764495 0.136483 0.613505 K\n0.878068 0.082519 0.829584 Cd\n0.378068 0.417481 0.170416 Cd\n0.121932 0.917481 0.170416 Cd\n0.621932 0.582519 0.829584 Cd\n0.174041 0.296026 0.827133 Cd\n0.674041 0.203974 0.172867 Cd\n0.825959 0.703974 0.172867 Cd\n0.325959 0.796026 0.827133 Cd\n0.304331 0.621241 0.564353 Cd\n0.804331 0.878759 0.435647 Cd\n0.695669 0.378759 0.435647 Cd\n0.195669 0.121241 0.564353 Cd\n0.999396 0.210899 0.920362 H\n0.499396 0.289101 0.079638 H\n0.000604 0.789101 0.079638 H\n0.500604 0.710899 0.920362 H\n0.077351 0.023282 0.945322 H\n0.577351 0.476718 0.054678 H\n0.922649 0.976718 0.054678 H\n0.422649 0.523282 0.945322 H\n0.177880 0.329789 0.639364 H\n0.677880 0.170211 0.360636 H\n0.822120 0.670211 0.360636 H\n0.322120 0.829789 0.639364 H\n0.810120 0.722882 0.893664 H\n0.310120 0.777118 0.106336 H\n0.189880 0.277118 0.106336 H\n0.689880 0.222882 0.893664 H\n0.720968 0.916372 0.074216 H\n0.220968 0.583628 0.925784 H\n0.279032 0.083628 0.925784 H\n0.779032 0.416372 0.074216 H\n0.659259 0.080402 0.931146 H\n0.159259 0.419598 0.068854 H\n0.340741 0.919598 0.068854 H\n0.840741 0.580402 0.931146 H\n0.898913 0.394856 0.945924 H\n0.398913 0.105144 0.054076 H\n0.101087 0.605144 0.054076 H\n0.601087 0.894856 0.945924 H\n0.160298 0.540846 0.925484 H\n0.660298 0.959154 0.074516 H\n0.839702 0.459154 0.074516 H\n0.339702 0.040846 0.925484 H\n0.026809 0.663402 0.339898 H\n0.526809 0.836598 0.660102 H\n0.973191 0.336598 0.660102 H\n0.473191 0.163402 0.339898 H\n0.158023 0.505175 0.501805 H\n0.658023 0.994825 0.498195 H\n0.841977 0.494825 0.498195 H\n0.341977 0.005175 0.501805 H\n0.328377 0.546902 0.733085 S\n0.828377 0.953098 0.266915 S\n0.671623 0.453098 0.266915 S\n0.171623 0.046902 0.733085 S\n0.666755 0.895352 0.746610 S\n0.166755 0.604648 0.253390 S\n0.333245 0.104648 0.253390 S\n0.833245 0.395352 0.746610 S\n0.472285 0.329712 0.927002 S\n0.972285 0.170288 0.072998 S\n0.527715 0.670288 0.072998 S\n0.027715 0.829712 0.927002 S\n0.458961 0.303765 0.564802 S\n0.958961 0.196235 0.435198 S\n0.541039 0.696235 0.435198 S\n0.041039 0.803765 0.564802 S\n0.287940 0.406736 0.735495 O\n0.787940 0.093264 0.264505 O\n0.712060 0.593264 0.264505 O\n0.212060 0.906736 0.735495 O\n0.259611 0.604712 0.787427 O\n0.759611 0.895288 0.212573 O\n0.740389 0.395288 0.212573 O\n0.240389 0.104712 0.787427 O\n0.474177 0.557974 0.741021 O\n0.974177 0.942026 0.258979 O\n0.525823 0.442026 0.258979 O\n0.025823 0.057974 0.741021 O\n0.282681 0.626206 0.671193 O\n0.782681 0.873794 0.328807 O\n0.717319 0.373794 0.328807 O\n0.217319 0.126206 0.671193 O\n0.718017 0.030367 0.752810 O\n0.218017 0.469633 0.247190 O\n0.281983 0.969633 0.247190 O\n0.781983 0.530367 0.752810 O\n0.519487 0.903483 0.733939 O\n0.019487 0.596517 0.266061 O\n0.480513 0.096517 0.266061 O\n0.980513 0.403483 0.733939 O\n0.730893 0.847386 0.690210 O\n0.230893 0.652614 0.309790 O\n0.269107 0.152614 0.309790 O\n0.769107 0.347386 0.690210 O\n0.692203 0.804461 0.807738 O\n0.192203 0.695539 0.192262 O\n0.307797 0.195539 0.192262 O\n0.807797 0.304461 0.807738 O\n0.491276 0.207768 0.971164 O\n0.991276 0.292232 0.028836 O\n0.508724 0.792232 0.028836 O\n0.008724 0.707768 0.971164 O\n0.408671 0.429025 0.969356 O\n0.908671 0.070975 0.030644 O\n0.591329 0.570975 0.030644 O\n0.091329 0.929025 0.969356 O\n0.383633 0.321348 0.870770 O\n0.883633 0.178652 0.129230 O\n0.616367 0.678652 0.129230 O\n0.116367 0.821348 0.870770 O\n0.601851 0.388042 0.901803 O\n0.101851 0.111958 0.098197 O\n0.398149 0.611958 0.098197 O\n0.898149 0.888042 0.901803 O\n0.401863 0.419448 0.592155 O\n0.901863 0.080552 0.407845 O\n0.598137 0.580552 0.407845 O\n0.098137 0.919448 0.592155 O\n0.360114 0.259182 0.516915 O\n0.860114 0.240818 0.483085 O\n0.639886 0.740818 0.483085 O\n0.139886 0.759182 0.516915 O\n0.586168 0.345224 0.529571 O\n0.086168 0.154776 0.470429 O\n0.413832 0.654776 0.470429 O\n0.913832 0.845224 0.529571 O\n0.487443 0.194841 0.617731 O\n0.987443 0.305159 0.382269 O\n0.512557 0.805159 0.382269 O\n0.012557 0.694841 0.617731 O\n0.045754 0.156481 0.892336 O\n0.545754 0.343519 0.107664 O\n0.954246 0.843519 0.107664 O\n0.454246 0.656481 0.892336 O\n0.494100 0.208347 0.378165 O\n0.994100 0.291653 0.621835 O\n0.505900 0.791653 0.621835 O\n0.005900 0.708347 0.378165 O\n0.695878 0.127473 0.890494 O\n0.195878 0.372527 0.109506 O\n0.304122 0.872527 0.109506 O\n0.804122 0.627473 0.890494 O\n0.074551 0.491585 0.829622 O\n0.574551 0.008415 0.170378 O\n0.925449 0.508415 0.170378 O\n0.425449 0.991585 0.829622 O\n0.121454 0.351551 0.600048 O\n0.621454 0.148449 0.399952 O\n0.878546 0.648449 0.399952 O\n0.378546 0.851551 0.600048 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"K",
"Cd",
"H",
"S",
"O"
],
"chemical_system": "Cd-H-K-O-S",
"density": 2.7989526897816828,
"density_atomic": 0.07577663766968519,
"volume": 2111.4687180691412,
"volume_molar": 7.947226144093203,
"formula_full": "K8 Cd12 H40 S16 O84",
"formula_reduced": "K2Cd3H10S4O21",
"formula_anonymous": "A2B3C4D10E21",
"energy": -837.6526233,
"energy_per_atom": -5.235328895625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -779.9446233000001,
"band_gap": 0.074,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0531113,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.650000Z",
"spacegroup": 14
},
{
"id": "mp-1195883",
"created_at": "2022-09-04T14:47:40.425057Z",
"structure_string": "Rb16 Mn8 Si40 O96\n1.0\n-13.627353 0.000000 0.000000\n0.000000 0.000000 -13.861931\n0.000000 -13.980793 0.000000\nRb Mn Si O\n16 8 40 96\ndirect\n0.372054 0.651629 0.861539 Rb\n0.872054 0.348371 0.638461 Rb\n0.627946 0.848371 0.361539 Rb\n0.127946 0.151629 0.138461 Rb\n0.627946 0.348371 0.138461 Rb\n0.127946 0.651629 0.361539 Rb\n0.372054 0.151629 0.638461 Rb\n0.872054 0.848371 0.861539 Rb\n0.118059 0.893871 0.602897 Rb\n0.618059 0.106129 0.897103 Rb\n0.881941 0.606129 0.102897 Rb\n0.381941 0.393871 0.397103 Rb\n0.881941 0.106129 0.397103 Rb\n0.381941 0.893871 0.102897 Rb\n0.118059 0.393871 0.897103 Rb\n0.618059 0.606129 0.602897 Rb\n0.126467 0.440675 0.167979 Mn\n0.626467 0.559325 0.332021 Mn\n0.873533 0.059325 0.667979 Mn\n0.373533 0.940675 0.832021 Mn\n0.873533 0.559325 0.832021 Mn\n0.373533 0.440675 0.667979 Mn\n0.126467 0.940675 0.332021 Mn\n0.626467 0.059325 0.167979 Mn\n0.373473 0.103173 0.333073 Si\n0.873473 0.896827 0.166927 Si\n0.626527 0.396827 0.833073 Si\n0.126527 0.603173 0.666927 Si\n0.626527 0.896827 0.666927 Si\n0.126527 0.103173 0.833073 Si\n0.373473 0.603173 0.166927 Si\n0.873473 0.396827 0.333073 Si\n0.909568 0.132095 0.885806 Si\n0.409568 0.867905 0.614194 Si\n0.090432 0.367905 0.385806 Si\n0.590432 0.632095 0.114194 Si\n0.090432 0.867905 0.114194 Si\n0.590432 0.132095 0.385806 Si\n0.909568 0.632095 0.614194 Si\n0.409568 0.367905 0.885806 Si\n0.850500 0.605685 0.404268 Si\n0.350500 0.394315 0.095732 Si\n0.149500 0.894315 0.904268 Si\n0.649500 0.105685 0.595732 Si\n0.149500 0.394315 0.595732 Si\n0.649500 0.605685 0.904268 Si\n0.850500 0.105685 0.095732 Si\n0.350500 0.894315 0.404268 Si\n0.595264 0.316652 0.635067 Si\n0.095264 0.683348 0.864933 Si\n0.404736 0.183348 0.135067 Si\n0.904736 0.816652 0.364933 Si\n0.404736 0.683348 0.364933 Si\n0.904736 0.316652 0.135067 Si\n0.595264 0.816652 0.864933 Si\n0.095264 0.183348 0.635067 Si\n0.671547 0.843034 0.075826 Si\n0.171547 0.156966 0.424174 Si\n0.328453 0.656966 0.575826 Si\n0.828453 0.343034 0.924174 Si\n0.328453 0.156966 0.924174 Si\n0.828453 0.843034 0.575826 Si\n0.671547 0.343034 0.424174 Si\n0.171547 0.656966 0.075826 Si\n0.025569 0.660265 0.639013 O\n0.525569 0.339735 0.860987 O\n0.974431 0.839735 0.139013 O\n0.474431 0.160265 0.360987 O\n0.974431 0.339735 0.360987 O\n0.474431 0.660265 0.139013 O\n0.025569 0.160265 0.860987 O\n0.525569 0.839735 0.639013 O\n0.413789 0.907580 0.503450 O\n0.913789 0.092420 0.996550 O\n0.586211 0.592420 0.003450 O\n0.086211 0.407580 0.496550 O\n0.586211 0.092420 0.496550 O\n0.086211 0.907580 0.003450 O\n0.413789 0.407580 0.996550 O\n0.913789 0.592420 0.503450 O\n0.115110 0.986221 0.835499 O\n0.615110 0.013779 0.664501 O\n0.884890 0.513779 0.335499 O\n0.384890 0.486221 0.164501 O\n0.884890 0.013779 0.164501 O\n0.384890 0.986221 0.335499 O\n0.115110 0.486221 0.664501 O\n0.615110 0.513779 0.835499 O\n0.765287 0.113276 0.579907 O\n0.265287 0.886724 0.920093 O\n0.234713 0.386724 0.079907 O\n0.734713 0.613276 0.420093 O\n0.234713 0.886724 0.420093 O\n0.734713 0.113276 0.079907 O\n0.765287 0.613276 0.920093 O\n0.265287 0.386724 0.579907 O\n0.841650 0.866871 0.275903 O\n0.341650 0.133129 0.224097 O\n0.158350 0.633129 0.775903 O\n0.658350 0.366871 0.724097 O\n0.158350 0.133129 0.724097 O\n0.658350 0.866871 0.775903 O\n0.841650 0.366871 0.224097 O\n0.341650 0.633129 0.275903 O\n0.152824 0.266668 0.384208 O\n0.652824 0.733332 0.115792 O\n0.847176 0.233332 0.884208 O\n0.347176 0.766668 0.615792 O\n0.847176 0.733332 0.615792 O\n0.347176 0.266668 0.884208 O\n0.152824 0.766668 0.115792 O\n0.652824 0.233332 0.384208 O\n0.515487 0.148488 0.125972 O\n0.015487 0.851512 0.374028 O\n0.484513 0.351512 0.625973 O\n0.984513 0.648488 0.874027 O\n0.484513 0.851512 0.874027 O\n0.984513 0.148488 0.625973 O\n0.515487 0.648488 0.374028 O\n0.015487 0.351512 0.125972 O\n0.837190 0.345721 0.041743 O\n0.337190 0.654279 0.458257 O\n0.162810 0.154279 0.541743 O\n0.662810 0.845721 0.958257 O\n0.162810 0.654279 0.958257 O\n0.662810 0.345721 0.541743 O\n0.837190 0.845721 0.458257 O\n0.337190 0.154279 0.041743 O\n0.602245 0.418096 0.370229 O\n0.102245 0.581904 0.129771 O\n0.397755 0.081904 0.870229 O\n0.897755 0.918096 0.629771 O\n0.397755 0.581904 0.629771 O\n0.897755 0.418096 0.870229 O\n0.602245 0.918096 0.129771 O\n0.102245 0.081904 0.370229 O\n0.291215 0.639226 0.090291 O\n0.791215 0.360774 0.409709 O\n0.708785 0.860774 0.590291 O\n0.208785 0.139226 0.909709 O\n0.708785 0.360774 0.909709 O\n0.208785 0.639226 0.590291 O\n0.291215 0.139226 0.409709 O\n0.791215 0.860774 0.090291 O\n0.362203 0.444561 0.814272 O\n0.862203 0.555439 0.685728 O\n0.637797 0.055439 0.314272 O\n0.137797 0.944561 0.185728 O\n0.637797 0.555439 0.185728 O\n0.137797 0.444561 0.314272 O\n0.362203 0.944561 0.685728 O\n0.862203 0.055439 0.814272 O\n0.601655 0.698960 0.846809 O\n0.101655 0.301040 0.653191 O\n0.398345 0.801040 0.346809 O\n0.898345 0.198960 0.153191 O\n0.398345 0.301040 0.153191 O\n0.898345 0.698960 0.346809 O\n0.601655 0.198960 0.653191 O\n0.101655 0.801040 0.846809 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Rb",
"Mn",
"Si",
"O"
],
"chemical_system": "Mn-O-Rb-Si",
"density": 2.808244764642186,
"density_atomic": 0.06058330174815928,
"volume": 2640.991748272639,
"volume_molar": 9.9402650338102,
"formula_full": "Rb16 Mn8 Si40 O96",
"formula_reduced": "Rb2MnSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1263.29743287,
"energy_per_atom": -7.8956089554375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1184.00143287,
"band_gap": 3.1643,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 39.9999983,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.105000Z",
"spacegroup": 61
},
{
"id": "mp-1247636",
"created_at": "2022-09-04T14:43:52.043269Z",
"structure_string": "Sr12 Ca20 Mn32 O96\n1.0\n10.892349 0.000784 -0.004058\n0.001099 15.306377 -0.001334\n-0.004006 -0.000941 10.790813\nSr Ca Mn O\n12 20 32 96\ndirect\n0.015235 0.124704 0.496940 Sr\n0.015216 0.124804 0.996837 Sr\n0.015991 0.625310 0.497509 Sr\n0.484764 0.375296 0.003060 Sr\n0.484783 0.375196 0.503164 Sr\n0.484008 0.874690 0.002491 Sr\n0.232063 0.375466 0.245691 Sr\n0.232124 0.375518 0.745808 Sr\n0.232267 0.874503 0.246808 Sr\n0.267937 0.124534 0.254308 Sr\n0.267876 0.124482 0.754191 Sr\n0.267732 0.625497 0.253191 Sr\n0.021872 0.625057 0.994655 Ca\n0.522914 0.124743 0.495576 Ca\n0.522771 0.124829 0.995905 Ca\n0.522302 0.625290 0.496155 Ca\n0.523291 0.625182 0.995600 Ca\n0.478127 0.874943 0.505345 Ca\n0.977086 0.375257 0.004423 Ca\n0.977229 0.375171 0.504095 Ca\n0.977698 0.874710 0.003845 Ca\n0.976709 0.874818 0.504400 Ca\n0.226343 0.874671 0.744466 Ca\n0.729987 0.374963 0.246495 Ca\n0.729794 0.374998 0.746191 Ca\n0.729627 0.875022 0.246944 Ca\n0.728264 0.875033 0.745156 Ca\n0.273656 0.625329 0.755535 Ca\n0.770013 0.125037 0.253505 Ca\n0.770206 0.125002 0.753808 Ca\n0.770373 0.624978 0.253056 Ca\n0.771736 0.624967 0.754845 Ca\n0.997157 0.998227 0.250947 Mn\n0.997997 0.997683 0.751052 Mn\n0.996996 0.499372 0.248941 Mn\n0.998868 0.500321 0.751537 Mn\n0.503004 0.000628 0.251059 Mn\n0.501132 0.999679 0.748463 Mn\n0.502843 0.501773 0.249053 Mn\n0.502003 0.502317 0.748948 Mn\n0.250281 0.999188 0.998391 Mn\n0.250614 0.998589 0.501222 Mn\n0.249386 0.501411 0.998778 Mn\n0.249719 0.500812 0.501609 Mn\n0.749839 0.999567 0.999674 Mn\n0.748390 0.998995 0.499563 Mn\n0.751610 0.501005 0.000437 Mn\n0.750161 0.500433 0.500326 Mn\n0.249901 0.250041 0.999866 Mn\n0.250099 0.249959 0.500134 Mn\n0.249704 0.749409 0.996942 Mn\n0.250296 0.750591 0.503058 Mn\n0.750128 0.250167 0.999926 Mn\n0.749872 0.249833 0.500074 Mn\n0.751422 0.749355 0.000191 Mn\n0.748578 0.750645 0.499809 Mn\n0.997172 0.251560 0.250850 Mn\n0.997352 0.251769 0.750997 Mn\n0.997087 0.750766 0.249009 Mn\n0.999553 0.750191 0.751545 Mn\n0.502828 0.248440 0.249150 Mn\n0.502648 0.248231 0.749003 Mn\n0.502913 0.749234 0.250991 Mn\n0.500447 0.749809 0.748455 Mn\n0.103045 0.268572 0.105382 O\n0.103015 0.268464 0.605545 O\n0.102155 0.767343 0.101957 O\n0.104957 0.771551 0.606446 O\n0.610827 0.265562 0.107523 O\n0.610798 0.265505 0.607626 O\n0.610418 0.766288 0.108177 O\n0.604519 0.769592 0.602500 O\n0.396955 0.231427 0.394619 O\n0.396985 0.231535 0.894456 O\n0.397844 0.732656 0.398043 O\n0.395042 0.728448 0.893555 O\n0.889173 0.234437 0.392475 O\n0.889202 0.234494 0.892375 O\n0.889582 0.733711 0.391824 O\n0.895481 0.730407 0.897501 O\n0.140925 0.235682 0.357640 O\n0.140935 0.235644 0.857429 O\n0.141000 0.735272 0.358559 O\n0.145736 0.730352 0.851849 O\n0.644898 0.230128 0.355509 O\n0.644789 0.230151 0.855462 O\n0.645822 0.729373 0.354673 O\n0.645117 0.730161 0.853950 O\n0.359075 0.264317 0.142360 O\n0.359065 0.264355 0.642571 O\n0.358999 0.764727 0.141441 O\n0.354263 0.769647 0.648152 O\n0.855102 0.269871 0.144491 O\n0.855211 0.269848 0.644538 O\n0.854178 0.770626 0.145327 O\n0.854883 0.769838 0.646051 O\n0.358907 0.486320 0.141627 O\n0.357326 0.487172 0.644410 O\n0.359191 0.984621 0.142231 O\n0.356026 0.978953 0.646254 O\n0.854224 0.479436 0.145263 O\n0.855200 0.480498 0.645626 O\n0.855074 0.980070 0.144562 O\n0.854874 0.979806 0.644928 O\n0.141093 0.013679 0.358373 O\n0.142674 0.012827 0.855591 O\n0.140808 0.515378 0.357769 O\n0.143973 0.521046 0.853747 O\n0.645776 0.020563 0.354737 O\n0.644800 0.019501 0.854373 O\n0.644925 0.519929 0.355438 O\n0.645125 0.520193 0.855073 O\n0.398423 0.016905 0.397434 O\n0.397546 0.019002 0.894942 O\n0.396359 0.519042 0.395243 O\n0.394460 0.520965 0.893155 O\n0.889161 0.015416 0.392611 O\n0.889812 0.014921 0.892153 O\n0.889535 0.516426 0.391716 O\n0.894917 0.520092 0.897724 O\n0.101577 0.483094 0.102567 O\n0.102454 0.480997 0.605059 O\n0.103640 0.980957 0.104758 O\n0.105539 0.979034 0.606846 O\n0.610838 0.484583 0.107389 O\n0.610187 0.485078 0.607847 O\n0.610465 0.983573 0.108285 O\n0.605083 0.979907 0.602277 O\n0.001481 0.375319 0.288009 O\n0.001580 0.376223 0.789477 O\n0.001737 0.874681 0.288244 O\n0.009125 0.873718 0.789090 O\n0.510879 0.375044 0.277194 O\n0.510487 0.375331 0.776975 O\n0.510605 0.874965 0.287024 O\n0.511736 0.874720 0.779395 O\n0.498518 0.124681 0.211992 O\n0.498419 0.123777 0.710523 O\n0.498263 0.625319 0.211757 O\n0.490875 0.626282 0.710911 O\n0.989120 0.124956 0.222807 O\n0.989512 0.124669 0.723025 O\n0.989394 0.625035 0.212977 O\n0.988263 0.625280 0.720606 O\n0.245332 0.124794 0.027836 O\n0.246366 0.124176 0.528513 O\n0.237877 0.625220 0.029227 O\n0.246295 0.625935 0.538299 O\n0.742751 0.124873 0.037222 O\n0.741998 0.124319 0.537820 O\n0.741139 0.625152 0.037990 O\n0.741679 0.625672 0.538335 O\n0.254667 0.375206 0.472164 O\n0.253633 0.375824 0.971487 O\n0.262123 0.874780 0.470774 O\n0.253705 0.874065 0.961702 O\n0.757248 0.375127 0.462778 O\n0.758001 0.375681 0.962180 O\n0.758861 0.874848 0.462010 O\n0.758321 0.874328 0.961666 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.7506367304119905,
"density_atomic": 0.08893483995026888,
"volume": 1799.0699717846207,
"volume_molar": 6.771407879485134,
"formula_full": "Sr12 Ca20 Mn32 O96",
"formula_reduced": "Sr3Ca5Mn8O24",
"formula_anonymous": "A3B5C8D24",
"energy": -1221.9098941,
"energy_per_atom": -7.636936838125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1102.5818941,
"band_gap": 0.1762999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 96.000012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.877000Z",
"spacegroup": 2
}
]
}