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{
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"results": [
{
"id": "mp-651406",
"created_at": "2022-09-04T14:46:53.609035Z",
"structure_string": "Mn8 In8 Fe8 C72 O72\n1.0\n12.461670 0.015440 -5.013496\n-2.021167 12.299280 -5.032689\n0.006315 -0.020589 17.920974\nMn In Fe C O\n8 8 8 72 72\ndirect\n0.839077 0.184521 0.062983 Mn\n0.879024 0.338876 0.562096 Mn\n0.122895 0.662641 0.437719 Mn\n0.224462 0.378409 0.062000 Mn\n0.316250 0.275072 0.436748 Mn\n0.161158 0.815367 0.937046 Mn\n0.773664 0.620676 0.936481 Mn\n0.682609 0.725669 0.562246 Mn\n0.265639 0.082927 0.438329 In\n0.738699 0.917928 0.564035 In\n0.824778 0.147296 0.562628 In\n0.353308 0.762394 0.937026 In\n0.646501 0.237336 0.062020 In\n0.416827 0.325719 0.062695 In\n0.583064 0.672710 0.938038 In\n0.174596 0.854685 0.437585 In\n0.398509 0.647438 0.797613 Fe\n0.149791 0.897860 0.296823 Fe\n0.289704 0.039248 0.578810 Fe\n0.462637 0.211278 0.921378 Fe\n0.601199 0.351568 0.202412 Fe\n0.711180 0.961623 0.422373 Fe\n0.538122 0.788842 0.077593 Fe\n0.852528 0.102802 0.703734 Fe\n0.895276 0.322687 0.151038 C\n0.716789 0.134122 0.680187 C\n0.787982 0.570474 0.023159 C\n0.526157 0.343351 0.945743 C\n0.744976 0.670889 0.848490 C\n0.078971 0.764770 0.220093 C\n0.692673 0.486737 0.850950 C\n0.265818 0.639841 0.719898 C\n0.177465 0.245487 0.349818 C\n0.734514 0.358345 0.278667 C\n0.929033 0.265321 0.475608 C\n0.288283 0.982103 0.654098 C\n0.650413 0.593660 0.560284 C\n0.632289 0.804782 0.647443 C\n0.421743 0.102120 0.943629 C\n0.262493 0.326051 0.523008 C\n0.091830 0.532878 0.439821 C\n0.013595 0.344590 0.647336 C\n0.601932 0.023972 0.445350 C\n0.070386 0.734563 0.522835 C\n0.157958 0.865497 0.852674 C\n0.285774 0.866499 0.321803 C\n0.546724 0.712582 0.475358 C\n0.102878 0.677878 0.847673 C\n0.545775 0.216200 0.179162 C\n0.262888 0.697070 0.523679 C\n0.578566 0.897774 0.054886 C\n0.739017 0.303919 0.476916 C\n0.368576 0.536082 0.822516 C\n0.212194 0.430967 0.977184 C\n0.921922 0.236462 0.779437 C\n0.819783 0.756008 0.651173 C\n0.520629 0.134753 0.846376 C\n0.453013 0.783087 0.820761 C\n0.714879 0.019102 0.347838 C\n0.253518 0.328640 0.150036 C\n0.987901 0.657328 0.353021 C\n0.825192 0.761652 0.020575 C\n0.174604 0.237759 0.977200 C\n0.805811 0.241046 0.978571 C\n0.964193 0.047273 0.679432 C\n0.969764 0.151635 0.062289 C\n0.143163 0.955757 0.220838 C\n0.910378 0.469008 0.560458 C\n0.031380 0.849096 0.939499 C\n0.766899 0.047808 0.977018 C\n0.172444 0.604301 0.348847 C\n0.633905 0.463669 0.179243 C\n0.842235 0.134920 0.147640 C\n0.330227 0.214432 0.847616 C\n0.860433 0.046766 0.781114 C\n0.398586 0.975412 0.556034 C\n0.738995 0.673058 0.477738 C\n0.842761 0.921379 0.446583 C\n0.475495 0.657568 0.055843 C\n0.157110 0.077622 0.556061 C\n0.347919 0.406470 0.437306 C\n0.092546 0.409765 0.059752 C\n0.544473 0.421265 0.279296 C\n0.828477 0.396336 0.650068 C\n0.364221 0.193847 0.350552 C\n0.481757 0.866792 0.153113 C\n0.904821 0.588508 0.937546 C\n0.037653 0.953837 0.319902 C\n0.305025 0.511636 0.148701 C\n0.670631 0.786486 0.151378 C\n0.452989 0.289111 0.522575 C\n0.233981 0.951625 0.023231 C\n0.195790 0.760115 0.022211 C\n0.635088 0.828720 0.348294 C\n0.454905 0.577661 0.720646 C\n0.365549 0.172597 0.651521 C\n0.948755 0.870635 0.942432 O\n0.611826 0.972497 0.047382 O\n0.566904 0.427395 0.956209 O\n0.933170 0.408696 0.206766 O\n0.372530 0.843487 0.332924 O\n0.859425 0.849873 0.073801 O\n0.179813 0.632797 0.667083 O\n0.725892 0.960687 0.925095 O\n0.512200 0.130475 0.170135 O\n0.007006 0.427517 0.057363 O\n0.393560 0.144215 0.296311 O\n0.435838 0.574480 0.047802 O\n0.903081 0.652239 0.300347 O\n0.539307 0.301788 0.576084 O\n0.527424 0.063911 0.454910 O\n0.272611 0.301429 0.207559 O\n0.353732 0.595107 0.203180 O\n0.033408 0.678415 0.167812 O\n0.962107 0.223862 0.422151 O\n0.243397 0.216562 0.800853 O\n0.091484 0.228965 0.294456 O\n0.926411 0.890158 0.456502 O\n0.486003 0.869081 0.829869 O\n0.142688 0.148784 0.924893 O\n0.928092 0.552081 0.558073 O\n0.274402 0.038742 0.075448 O\n0.651335 0.281044 0.422432 O\n0.064608 0.592577 0.790977 O\n0.487554 0.533293 0.666966 O\n0.460439 0.701305 0.422268 O\n0.800792 0.536414 0.076034 O\n0.154982 0.895343 0.799139 O\n0.349813 0.717813 0.578943 O\n0.630727 0.507899 0.557539 O\n0.097579 0.350520 0.701298 O\n0.472885 0.934511 0.547131 O\n0.960381 0.986820 0.328506 O\n0.586698 0.741651 0.301718 O\n0.772968 0.637383 0.423825 O\n0.643184 0.403649 0.796301 O\n0.821311 0.366209 0.330732 O\n0.367719 0.491694 0.439123 O\n0.201060 0.565619 0.292038 O\n0.072946 0.450418 0.442715 O\n0.287367 0.944221 0.702496 O\n0.229784 0.358803 0.577955 O\n0.966254 0.323434 0.831069 O\n0.717098 0.056113 0.299231 O\n0.052560 0.130299 0.059643 O\n0.845741 0.105200 0.201346 O\n0.798019 0.433974 0.705903 O\n0.989882 0.569702 0.939306 O\n0.390296 0.027284 0.952024 O\n0.199732 0.465791 0.924797 O\n0.602873 0.852658 0.702053 O\n0.729557 0.701273 0.793042 O\n0.073132 0.107735 0.547164 O\n0.784061 0.276042 0.925135 O\n0.414408 0.259474 0.698011 O\n0.033774 0.774602 0.574142 O\n0.630495 0.157905 0.670116 O\n0.904872 0.772716 0.707669 O\n0.756702 0.784685 0.199418 O\n0.868345 0.012725 0.833667 O\n0.218157 0.728438 0.077645 O\n0.558672 0.086248 0.797664 O\n0.346688 0.459460 0.832818 O\n0.659277 0.540463 0.170674 O\n0.509681 0.465409 0.331566 O\n0.135171 0.992890 0.170060 O\n0.040828 0.013850 0.669827 O\n0.445356 0.917743 0.202250 O\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Mn",
"In",
"Fe",
"C",
"O"
],
"chemical_system": "C-Fe-In-Mn-O",
"density": 2.310769893636467,
"density_atomic": 0.06117570455022403,
"volume": 2746.188233305517,
"volume_molar": 9.844007199060442,
"formula_full": "Mn8 In8 Fe8 C72 O72",
"formula_reduced": "MnInFe(CO)9",
"formula_anonymous": "ABCD9E9",
"energy": -1299.22660883,
"energy_per_atom": -7.7334917192261905,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1218.37060883,
"band_gap": 2.1518,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.135000Z",
"spacegroup": 2
},
{
"id": "mp-1235680",
"created_at": "2022-09-04T14:47:04.409368Z",
"structure_string": "Li1 Zn2 Ag1 W1 O6\n1.0\n2.913164 -3.414987 -3.499463\n0.003395 6.753875 -0.021814\n0.227444 0.019428 7.198733\nLi Zn Ag W O\n1 2 1 1 6\ndirect\n0.489110 0.476296 0.992588 Li\n0.075949 0.472668 0.237717 Zn\n0.916855 0.491422 0.761062 Zn\n0.997207 0.977142 0.499454 Ag\n0.996164 0.981270 0.999534 W\n0.308771 0.165513 0.386773 O\n0.684220 0.794761 0.611806 O\n0.035087 0.292278 0.983024 O\n0.443878 0.721711 0.864504 O\n0.546742 0.239759 0.132305 O\n0.955706 0.668840 0.014905 O\n",
"nsites": 11,
"nelements": 5,
"elements": [
"Li",
"Zn",
"Ag",
"W",
"O"
],
"chemical_system": "Ag-Li-O-W-Zn",
"density": 5.931168113247682,
"density_atomic": 0.0747723765979206,
"volume": 147.1131519484952,
"volume_molar": 8.053964624373693,
"formula_full": "Li1 Zn2 Ag1 W1 O6",
"formula_reduced": "LiZn2AgWO6",
"formula_anonymous": "ABCD2E6",
"energy": -69.00640729999999,
"energy_per_atom": -6.273309754545454,
"energy_above_hull": null,
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"energy_uncorrected": -60.4464073,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.049000Z",
"spacegroup": 2
},
{
"id": "mp-28554",
"created_at": "2022-09-04T14:47:04.455862Z",
"structure_string": "Ca2 As1 I1\n1.0\n7.619500 -2.202239 0.000000\n7.619500 2.202239 0.000000\n6.982994 0.000000 3.760909\nCa As I\n2 1 1\ndirect\n0.231053 0.231053 0.231053 Ca\n0.768947 0.768947 0.768947 Ca\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 I\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"As",
"I"
],
"chemical_system": "As-Ca-I",
"density": 3.709854253252261,
"density_atomic": 0.03169175191868117,
"volume": 126.21580562235,
"volume_molar": 19.00223368986478,
"formula_full": "Ca2 As1 I1",
"formula_reduced": "Ca2AsI",
"formula_anonymous": "ABC2",
"energy": -16.20362713,
"energy_per_atom": -4.0509067825,
"energy_above_hull": null,
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"energy_uncorrected": -15.82462713,
"band_gap": 1.5566,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:37:54.325000Z",
"spacegroup": 166
},
{
"id": "mp-1233184",
"created_at": "2022-09-04T14:47:02.752519Z",
"structure_string": "K2 Ca1 Nd4 Nb2 O12\n1.0\n5.893470 0.154023 0.184380\n-2.834669 6.189972 -1.738232\n0.293163 0.159084 8.929166\nK Ca Nd Nb O\n2 1 4 2 12\ndirect\n0.126106 0.235502 0.470365 K\n0.996809 0.809736 0.634965 K\n0.690551 0.613453 0.366196 Ca\n0.154740 0.289168 0.940743 Nd\n0.547305 0.109356 0.179554 Nd\n0.456093 0.821840 0.786020 Nd\n0.890785 0.750450 0.040677 Nd\n0.689657 0.324363 0.698768 Nb\n0.250413 0.647108 0.279445 Nb\n0.021141 0.531926 0.813808 O\n0.160774 0.886979 0.287870 O\n0.257989 0.988979 0.976392 O\n0.809558 0.104553 0.699201 O\n0.634985 0.851307 0.262318 O\n0.775276 0.007905 0.980784 O\n0.359069 0.135556 0.718968 O\n0.925019 0.458720 0.170595 O\n0.704378 0.363274 0.496188 O\n0.375297 0.669401 0.503011 O\n0.369873 0.395317 0.195127 O\n0.575016 0.551407 0.834719 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"K",
"Ca",
"Nd",
"Nb",
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],
"chemical_system": "Ca-K-Nb-Nd-O",
"density": 5.386913798203342,
"density_atomic": 0.06348790686948567,
"volume": 330.7716545636075,
"volume_molar": 9.485492681905432,
"formula_full": "K2 Ca1 Nd4 Nb2 O12",
"formula_reduced": "K2CaNd4Nb2O12",
"formula_anonymous": "AB2C2D4E12",
"energy": -167.96893288,
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"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.999000Z",
"spacegroup": 1
},
{
"id": "mp-1102430",
"created_at": "2022-09-04T14:47:00.705110Z",
"structure_string": "Sb4 Te4 Ir4\n1.0\n6.489960 0.000000 0.000000\n0.000000 6.489960 0.000000\n0.000000 0.000000 6.489960\nSb Te Ir\n4 4 4\ndirect\n0.873577 0.373577 0.126423 Sb\n0.373577 0.126423 0.873577 Sb\n0.126423 0.873577 0.373577 Sb\n0.626423 0.626423 0.626423 Sb\n0.127084 0.627084 0.872916 Te\n0.627084 0.872916 0.127084 Te\n0.872916 0.127084 0.627084 Te\n0.372916 0.372916 0.372916 Te\n0.497400 0.997400 0.502600 Ir\n0.997400 0.502600 0.497400 Ir\n0.502600 0.497400 0.997400 Ir\n0.002600 0.002600 0.002600 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sb",
"Te",
"Ir"
],
"chemical_system": "Ir-Sb-Te",
"density": 10.729746787991155,
"density_atomic": 0.0438990564491157,
"volume": 273.35439461915195,
"volume_molar": 13.71815534800933,
"formula_full": "Sb4 Te4 Ir4",
"formula_reduced": "SbTeIr",
"formula_anonymous": "ABC",
"energy": -71.88353117,
"energy_per_atom": -5.990294264166667,
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"energy_uncorrected": -69.42753117,
"band_gap": 0.6951,
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"updated_at": "2021-11-28T01:37:56.081000Z",
"spacegroup": 198
},
{
"id": "mp-1218648",
"created_at": "2022-09-04T14:47:00.908861Z",
"structure_string": "Sr12 Al14 Cl2 O32\n1.0\n-6.232912 6.232912 6.240734\n6.232912 -6.232912 6.240734\n6.232912 6.232912 -6.240734\nSr Al Cl O\n12 14 2 32\ndirect\n0.979584 0.479584 0.500000 Sr\n0.770416 0.770416 0.000000 Sr\n0.229584 0.229584 0.000000 Sr\n0.520416 0.020416 0.500000 Sr\n0.375000 0.734692 0.859692 Sr\n0.875000 0.515308 0.140308 Sr\n0.875000 0.988228 0.613228 Sr\n0.375000 0.261772 0.386772 Sr\n0.738228 0.125000 0.113228 Sr\n0.011772 0.625000 0.886772 Sr\n0.484692 0.625000 0.359692 Sr\n0.265308 0.125000 0.640308 Sr\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.375000 0.998725 0.123725 Al\n0.875000 0.251275 0.876275 Al\n0.001275 0.125000 0.376275 Al\n0.748725 0.625000 0.623725 Al\n0.093241 0.375005 0.250311 Al\n0.124694 0.842930 0.749689 Al\n0.625306 0.874995 0.218236 Al\n0.656759 0.407070 0.781764 Al\n0.125005 0.343241 0.750311 Al\n0.592930 0.374694 0.249689 Al\n0.624995 0.875306 0.718236 Al\n0.157070 0.906759 0.281764 Al\n0.750000 0.250000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.632615 0.485037 0.941920 O\n0.543117 0.690695 0.058080 O\n0.206883 0.764963 0.647578 O\n0.117385 0.559305 0.352422 O\n0.235037 0.882615 0.441920 O\n0.440695 0.793117 0.558080 O\n0.514963 0.456883 0.147578 O\n0.309305 0.367385 0.852422 O\n0.816974 0.385410 0.865650 O\n0.933026 0.298677 0.068436 O\n0.519759 0.951323 0.134350 O\n0.230241 0.864590 0.931564 O\n0.316311 0.982640 0.255990 O\n0.433689 0.189679 0.166329 O\n0.023350 0.267360 0.833670 O\n0.726650 0.060321 0.744010 O\n0.732640 0.566311 0.755990 O\n0.939679 0.683689 0.666330 O\n0.017360 0.273350 0.333670 O\n0.810321 0.976650 0.244010 O\n0.135410 0.066974 0.365650 O\n0.048677 0.183026 0.568436 O\n0.701323 0.769759 0.634350 O\n0.614590 0.480241 0.431564 O\n0.752733 0.376503 0.244119 O\n0.132384 0.508614 0.755881 O\n0.617616 0.873497 0.876230 O\n0.997267 0.741386 0.123770 O\n0.126503 0.002733 0.744119 O\n0.258614 0.382384 0.255881 O\n0.623497 0.867616 0.376230 O\n0.491386 0.247267 0.623770 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Sr",
"Al",
"Cl",
"O"
],
"chemical_system": "Al-Cl-O-Sr",
"density": 3.44519787858654,
"density_atomic": 0.06186907122830672,
"volume": 969.7898935413214,
"volume_molar": 9.733685410885421,
"formula_full": "Sr12 Al14 Cl2 O32",
"formula_reduced": "Sr6Al7ClO16",
"formula_anonymous": "AB6C7D16",
"energy": -439.96325648,
"energy_per_atom": -7.332720941333333,
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"energy_uncorrected": -416.75125648,
"band_gap": 4.0463,
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"updated_at": "2021-11-28T01:37:47.019000Z",
"spacegroup": 122
},
{
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"structure_string": "K12 Li12 Te4 O24\n1.0\n6.073841 0.000000 0.000000\n0.000000 9.833974 0.000000\n0.000000 0.000000 11.857585\nK Li Te O\n12 12 4 24\ndirect\n0.750000 0.707463 0.006454 K\n0.750000 0.792537 0.506454 K\n0.750000 0.040899 0.962176 K\n0.750000 0.459101 0.462176 K\n0.250000 0.871947 0.472105 K\n0.250000 0.207463 0.493546 K\n0.250000 0.628053 0.972105 K\n0.750000 0.371947 0.027895 K\n0.750000 0.128053 0.527895 K\n0.250000 0.540899 0.537824 K\n0.250000 0.959101 0.037824 K\n0.250000 0.292537 0.993546 K\n0.250000 0.090669 0.251123 Li\n0.506177 0.835629 0.256626 Li\n0.250000 0.409331 0.751123 Li\n0.493823 0.164371 0.743374 Li\n0.993823 0.664371 0.756626 Li\n0.506177 0.664371 0.756626 Li\n0.493823 0.335629 0.243374 Li\n0.006177 0.335629 0.243374 Li\n0.750000 0.909331 0.748877 Li\n0.993823 0.835629 0.256626 Li\n0.750000 0.590669 0.248877 Li\n0.006177 0.164371 0.743374 Li\n0.250000 0.913103 0.755610 Te\n0.750000 0.086897 0.244390 Te\n0.250000 0.586897 0.255610 Te\n0.750000 0.413103 0.744390 Te\n0.512028 0.161148 0.147073 O\n0.987972 0.161148 0.147073 O\n0.486397 0.514558 0.157893 O\n0.250000 0.737918 0.676079 O\n0.250000 0.090632 0.835516 O\n0.250000 0.762082 0.176079 O\n0.986397 0.014558 0.342107 O\n0.750000 0.590632 0.664484 O\n0.513603 0.485442 0.842107 O\n0.986397 0.485442 0.842107 O\n0.750000 0.237918 0.823921 O\n0.486397 0.985442 0.657893 O\n0.987972 0.338852 0.647073 O\n0.513603 0.014558 0.342107 O\n0.012028 0.661148 0.352927 O\n0.250000 0.409368 0.335516 O\n0.487972 0.661148 0.352927 O\n0.750000 0.262082 0.323921 O\n0.487972 0.838852 0.852927 O\n0.750000 0.909368 0.164484 O\n0.012028 0.838852 0.852927 O\n0.013603 0.514558 0.157893 O\n0.013603 0.985442 0.657893 O\n0.512028 0.338852 0.647073 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"K",
"Li",
"Te",
"O"
],
"chemical_system": "K-Li-O-Te",
"density": 3.3922359015472963,
"density_atomic": 0.07342004097292773,
"volume": 708.2534865265742,
"volume_molar": 8.202311903122679,
"formula_full": "K12 Li12 Te4 O24",
"formula_reduced": "K3Li3TeO6",
"formula_anonymous": "AB3C3D6",
"energy": -269.3178356,
"energy_per_atom": -5.179189146153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.8298356,
"band_gap": 2.5626,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.678000Z",
"spacegroup": 62
},
{
"id": "mp-1522202",
"created_at": "2022-09-04T14:46:59.341408Z",
"structure_string": "Ba1 Ca1 Y1 Nb1 O6\n1.0\n0.000000 -4.236542 -4.236542\n4.236542 -0.000000 -4.236542\n4.236542 -4.236542 -0.000000\nBa Ca Y Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Nb\n0.762631 0.237369 0.237369 O\n0.237369 0.762631 0.762631 O\n0.762631 0.237369 0.762631 O\n0.237369 0.762631 0.237369 O\n0.762631 0.762631 0.237369 O\n0.237369 0.237369 0.762631 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Y",
"Nb",
"O"
],
"chemical_system": "Ba-Ca-Nb-O-Y",
"density": 4.970496934347071,
"density_atomic": 0.06575601041675917,
"volume": 152.07735287801628,
"volume_molar": 9.158312254396051,
"formula_full": "Ba1 Ca1 Y1 Nb1 O6",
"formula_reduced": "BaCaYNbO6",
"formula_anonymous": "ABCDE6",
"energy": -83.65303099,
"energy_per_atom": -8.365303099,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.53103099,
"band_gap": 2.8545,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.376000Z",
"spacegroup": 216
}
]
}