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{
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"results": [
{
"id": "mp-1174015",
"created_at": "2022-09-04T14:47:08.821289Z",
"structure_string": "Li6 Mn4 O10\n1.0\n2.860493 -0.000078 -0.295136\n1.377068 4.863507 -0.660272\n-0.086423 -0.488631 13.158286\nLi Mn O\n6 4 10\ndirect\n0.099991 0.499777 0.699880 Li\n0.599952 0.999945 0.200027 Li\n0.298129 0.517299 0.113801 Li\n0.901786 0.482706 0.286246 Li\n0.511297 0.463527 0.485841 Li\n0.688783 0.536477 0.914137 Li\n0.213464 0.958021 0.384548 Mn\n0.389990 0.025181 0.806382 Mn\n0.986336 0.042238 0.015351 Mn\n0.809777 0.974750 0.593609 Mn\n0.351348 0.260351 0.963317 O\n0.848659 0.739736 0.436712 O\n0.946025 0.248637 0.141297 O\n0.253892 0.751415 0.258747 O\n0.579946 0.193746 0.353105 O\n0.619927 0.806421 0.046955 O\n0.175124 0.191396 0.540934 O\n0.025172 0.808601 0.859128 O\n0.755756 0.244613 0.755964 O\n0.444646 0.755162 0.644020 O\n",
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"elements": [
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"formula_full": "Li6 Mn4 O10",
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"spacegroup": 12
},
{
"id": "mp-1018902",
"created_at": "2022-09-04T14:47:08.820891Z",
"structure_string": "Pr2 Sb2 Pt2\n1.0\n2.296504 -3.977662 0.000000\n2.296504 3.977662 0.000000\n0.000000 0.000000 8.184484\nPr Sb Pt\n2 2 2\ndirect\n0.000000 0.000000 0.749269 Pr\n0.000000 0.000000 0.249269 Pr\n0.666667 0.333333 0.987003 Sb\n0.333333 0.666667 0.487003 Sb\n0.666667 0.333333 0.537728 Pt\n0.333333 0.666667 0.037728 Pt\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pr",
"Sb",
"Pt"
],
"chemical_system": "Pr-Pt-Sb",
"density": 10.166995451897893,
"density_atomic": 0.040126831485217604,
"volume": 149.5258852473899,
"volume_molar": 15.007765470389826,
"formula_full": "Pr2 Sb2 Pt2",
"formula_reduced": "PrSbPt",
"formula_anonymous": "ABC",
"energy": -36.99010518,
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"energy_above_hull": null,
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"energy_uncorrected": -36.60610518,
"band_gap": 0.0,
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"total_magnetization": 1.22e-05,
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"updated_at": "2021-11-28T01:37:56.480000Z",
"spacegroup": 186
},
{
"id": "mp-862377",
"created_at": "2022-09-04T14:47:08.808929Z",
"structure_string": "Li1 Be2 Ir1\n1.0\n0.000000 2.750573 2.750573\n2.750573 0.000000 2.750573\n2.750573 2.750573 0.000000\nLi Be Ir\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Be\n0.250000 0.250000 0.250000 Be\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 4,
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"elements": [
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"Be",
"Ir"
],
"chemical_system": "Be-Ir-Li",
"density": 8.66511101426127,
"density_atomic": 0.09610820563117342,
"volume": 41.619755292804776,
"volume_molar": 6.266000619250634,
"formula_full": "Li1 Be2 Ir1",
"formula_reduced": "LiBe2Ir",
"formula_anonymous": "ABC2",
"energy": -19.7703008,
"energy_per_atom": -4.9425752,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:54.922000Z",
"spacegroup": 225
},
{
"id": "mp-1210399",
"created_at": "2022-09-04T14:47:08.808581Z",
"structure_string": "Na4 Ti4 Si4 H4 O18\n1.0\n5.431730 0.000000 0.000000\n-0.040769 7.097698 0.000000\n-1.581006 -0.778136 11.733191\nNa Ti Si H O\n4 4 4 4 18\ndirect\n0.206962 0.462668 0.289073 Na\n0.640359 0.023064 0.596109 Na\n0.275890 0.679780 0.003388 Na\n0.709527 0.235523 0.311705 Na\n0.283080 0.176013 0.050438 Ti\n0.236594 0.962593 0.302801 Ti\n0.679630 0.738578 0.296475 Ti\n0.628533 0.530514 0.549529 Ti\n0.783073 0.475486 0.071036 Si\n0.132876 0.231302 0.527711 Si\n0.115988 0.801481 0.542917 Si\n0.794672 0.906072 0.057490 Si\n0.188156 0.589358 0.791577 H\n0.705826 0.524895 0.757408 H\n0.702465 0.126476 0.802909 H\n0.231409 0.195576 0.844321 H\n0.401322 0.330464 0.573417 O\n0.384820 0.714860 0.585867 O\n0.591136 0.550422 0.397419 O\n0.371014 0.748680 0.213257 O\n0.034883 0.374887 0.040130 O\n0.545114 0.953260 0.385782 O\n0.880601 0.720895 0.597862 O\n0.517581 0.371888 0.026648 O\n0.524907 0.991221 0.014817 O\n0.805888 0.519797 0.210611 O\n0.112392 0.184830 0.388686 O\n0.053441 0.788466 0.399860 O\n0.028598 0.988375 0.002377 O\n0.318310 0.153992 0.202321 O\n0.860408 0.917359 0.200289 O\n0.772248 0.680455 0.011541 O\n0.884384 0.338187 0.557371 O\n0.135313 0.027485 0.588255 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
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"Ti",
"Si",
"H",
"O"
],
"chemical_system": "H-Na-O-Si-Ti",
"density": 2.52483584427323,
"density_atomic": 0.07516351577975662,
"volume": 452.3471214362359,
"volume_molar": 8.012053051970078,
"formula_full": "Na4 Ti4 Si4 H4 O18",
"formula_reduced": "Na2Ti2Si2H2O9",
"formula_anonymous": "A2B2C2D2E9",
"energy": -245.8724258,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:57.636000Z",
"spacegroup": 1
},
{
"id": "mp-759421",
"created_at": "2022-09-04T14:47:08.799289Z",
"structure_string": "Li3 V1 F7\n1.0\n4.931278 -3.067153 0.000000\n4.931278 3.067153 0.000000\n3.023572 0.000000 4.958119\nLi V F\n3 1 7\ndirect\n0.376542 0.376542 0.890272 Li\n0.890272 0.376542 0.376542 Li\n0.376542 0.890272 0.376542 Li\n0.001731 0.001731 0.001731 V\n0.220052 0.220052 0.781100 F\n0.781100 0.220052 0.220052 F\n0.770092 0.222580 0.770092 F\n0.247346 0.247346 0.247346 F\n0.222580 0.770092 0.770092 F\n0.770092 0.770092 0.222580 F\n0.220052 0.781100 0.220052 F\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.266930398102182,
"density_atomic": 0.07334167365253524,
"volume": 149.98294219618967,
"volume_molar": 8.211076268221797,
"formula_full": "Li3 V1 F7",
"formula_reduced": "Li3VF7",
"formula_anonymous": "AB3C7",
"energy": -62.30304321,
"energy_per_atom": -5.663913019090909,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:51.899000Z",
"spacegroup": 160
},
{
"id": "mp-1207435",
"created_at": "2022-09-04T14:47:08.790960Z",
"structure_string": "Zn1 Cu3 Cl2 O6\n1.0\n3.077519 -5.330420 0.000000\n3.077519 5.330420 0.000000\n0.000000 0.000000 5.240389\nZn Cu Cl O\n1 3 2 6\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.333333 0.666667 0.385351 Cl\n0.666667 0.333333 0.614649 Cl\n0.816042 0.183958 0.148644 O\n0.183958 0.816042 0.851356 O\n0.816042 0.632084 0.148644 O\n0.183958 0.367916 0.851356 O\n0.367916 0.183958 0.148644 O\n0.632084 0.816042 0.851356 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Zn",
"Cu",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-O-Zn",
"density": 4.084903637604962,
"density_atomic": 0.06979519925133636,
"volume": 171.9315959939786,
"volume_molar": 8.628302268059926,
"formula_full": "Zn1 Cu3 Cl2 O6",
"formula_reduced": "ZnCu3(ClO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -55.94266074,
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"updated_at": "2021-11-28T01:37:52.911000Z",
"spacegroup": 164
},
{
"id": "mp-1189858",
"created_at": "2022-09-04T14:47:08.788949Z",
"structure_string": "Ba4 Hf3 S10\n1.0\n-2.501018 2.501018 17.888755\n2.501018 -2.501018 17.888755\n2.501018 2.501018 -17.888755\nBa Hf S\n4 3 10\ndirect\n0.431470 0.431470 0.000000 Ba\n0.568530 0.568530 0.000000 Ba\n0.299663 0.299663 0.000000 Ba\n0.700337 0.700337 0.000000 Ba\n0.000000 0.000000 0.000000 Hf\n0.857496 0.857496 0.000000 Hf\n0.142504 0.142504 0.000000 Hf\n0.929513 0.929513 0.000000 S\n0.070487 0.070487 0.000000 S\n0.787806 0.787806 0.000000 S\n0.212194 0.212194 0.000000 S\n0.500000 0.000000 0.500000 S\n0.000000 0.500000 0.500000 S\n0.360732 0.860732 0.500000 S\n0.139268 0.639268 0.500000 S\n0.639268 0.139268 0.500000 S\n0.860732 0.360732 0.500000 S\n",
"nsites": 17,
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"elements": [
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"Hf",
"S"
],
"chemical_system": "Ba-Hf-S",
"density": 5.2141552362310675,
"density_atomic": 0.03798176821542899,
"volume": 447.5831642059846,
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"formula_full": "Ba4 Hf3 S10",
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"energy": -115.40971762,
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"updated_at": "2021-11-28T01:37:54.844000Z",
"spacegroup": 139
},
{
"id": "mp-759895",
"created_at": "2022-09-04T14:47:08.786954Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.216436 0.000000 0.000000\n0.072892 9.140426 0.000000\n0.197895 0.204116 10.175280\nLi Fe B O\n4 8 8 24\ndirect\n0.152245 0.173184 0.651110 Li\n0.332195 0.329927 0.400340 Li\n0.332011 0.315717 0.925140 Li\n0.660857 0.675169 0.654905 Li\n0.160778 0.837340 0.629530 Fe\n0.176083 0.503110 0.137831 Fe\n0.314094 0.989410 0.881704 Fe\n0.334843 0.671921 0.371255 Fe\n0.662861 0.342031 0.628118 Fe\n0.670298 0.003245 0.125931 Fe\n0.843626 0.150902 0.372688 Fe\n0.829092 0.499813 0.888832 Fe\n0.161243 0.505053 0.623865 B\n0.165791 0.836580 0.131909 B\n0.344126 0.001192 0.384311 B\n0.325351 0.656892 0.864462 B\n0.665014 0.000118 0.631857 B\n0.668730 0.327912 0.123421 B\n0.827258 0.494948 0.382378 B\n0.827409 0.175478 0.878163 B\n0.095680 0.498931 0.355806 O\n0.088880 0.171204 0.857367 O\n0.199053 0.782803 0.822201 O\n0.236181 0.868417 0.432604 O\n0.215864 0.130302 0.402613 O\n0.191492 0.536160 0.915627 O\n0.285232 0.372519 0.613509 O\n0.323644 0.946209 0.081202 O\n0.289529 0.635378 0.586028 O\n0.281865 0.709611 0.183816 O\n0.407668 0.334697 0.118126 O\n0.399449 0.000938 0.662845 O\n0.583696 0.994536 0.324539 O\n0.585959 0.647416 0.849895 O\n0.691368 0.307087 0.844757 O\n0.714774 0.361351 0.415575 O\n0.684672 0.620238 0.381147 O\n0.683609 0.060455 0.926730 O\n0.814670 0.448996 0.079894 O\n0.796862 0.868950 0.632858 O\n0.787564 0.129503 0.599960 O\n0.796475 0.201310 0.164101 O\n0.908216 0.848758 0.127791 O\n0.910660 0.513872 0.671751 O\n",
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"elements": [
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],
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"density": 3.234395422909285,
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"volume": 485.1619012098915,
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"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -347.11798961,
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"updated_at": "2021-11-28T01:37:52.690000Z",
"spacegroup": 1
},
{
"id": "mp-1246766",
"created_at": "2022-09-04T14:47:08.785011Z",
"structure_string": "Ca16 Rh16 N32\n1.0\n5.059159 0.000000 0.000000\n0.000000 10.133381 0.000000\n0.000000 0.000000 17.222851\nCa Rh N\n16 16 32\ndirect\n0.742676 0.992465 0.437711 Ca\n0.242676 0.507535 0.562289 Ca\n0.257324 0.492465 0.062289 Ca\n0.757324 0.007535 0.937711 Ca\n0.257324 0.007535 0.562289 Ca\n0.757324 0.492465 0.437711 Ca\n0.742676 0.507535 0.937711 Ca\n0.242676 0.992465 0.062289 Ca\n0.748409 0.245785 0.312170 Ca\n0.248409 0.254215 0.687830 Ca\n0.251591 0.745785 0.187830 Ca\n0.751591 0.754215 0.812170 Ca\n0.251591 0.754215 0.687830 Ca\n0.751591 0.745785 0.312170 Ca\n0.748409 0.254215 0.812170 Ca\n0.248409 0.245785 0.187830 Ca\n0.690629 0.024095 0.188699 Rh\n0.190629 0.475905 0.811301 Rh\n0.309371 0.524095 0.311301 Rh\n0.809371 0.975905 0.688699 Rh\n0.309371 0.975905 0.811301 Rh\n0.809371 0.524095 0.188699 Rh\n0.690629 0.475905 0.688699 Rh\n0.190629 0.024095 0.311301 Rh\n0.808412 0.278736 0.065247 Rh\n0.308412 0.221264 0.934753 Rh\n0.191588 0.778736 0.434753 Rh\n0.691588 0.721264 0.565247 Rh\n0.191588 0.721264 0.934753 Rh\n0.691588 0.778736 0.065247 Rh\n0.808412 0.221264 0.565247 Rh\n0.308412 0.278736 0.434753 Rh\n0.691416 0.489613 0.296249 N\n0.191416 0.010387 0.703751 N\n0.308584 0.989613 0.203751 N\n0.808584 0.510387 0.796249 N\n0.308584 0.510387 0.703751 N\n0.808584 0.989613 0.296249 N\n0.691416 0.010387 0.796249 N\n0.191416 0.489613 0.203751 N\n0.679842 0.248818 0.454940 N\n0.179842 0.251182 0.545060 N\n0.320158 0.748818 0.045060 N\n0.820158 0.751182 0.954940 N\n0.320158 0.751182 0.545060 N\n0.820158 0.748818 0.454940 N\n0.679842 0.251182 0.954940 N\n0.179842 0.248818 0.045060 N\n0.751031 0.467633 0.078307 N\n0.251031 0.032367 0.921693 N\n0.248969 0.967633 0.421693 N\n0.748969 0.532367 0.578307 N\n0.248969 0.532367 0.921693 N\n0.748969 0.967633 0.078307 N\n0.751031 0.032367 0.578307 N\n0.251031 0.467633 0.421693 N\n0.723595 0.216296 0.170315 N\n0.223595 0.283704 0.829685 N\n0.276405 0.716296 0.329685 N\n0.776405 0.783704 0.670315 N\n0.276405 0.783704 0.829685 N\n0.776405 0.716296 0.170315 N\n0.723595 0.283704 0.670315 N\n0.223595 0.216296 0.329685 N\n",
"nsites": 64,
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],
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"volume": 882.9533219884827,
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"formula_full": "Ca16 Rh16 N32",
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"spacegroup": 61
},
{
"id": "mp-1272606",
"created_at": "2022-09-04T14:47:08.780224Z",
"structure_string": "Li8 Cr4 O8\n1.0\n3.684311 2.974482 0.000005\n1.838939 -4.457709 4.882895\n1.838937 -4.457726 -4.882909\nLi Cr O\n8 4 8\ndirect\n0.749231 0.966192 0.533130 Li\n0.000787 0.716872 0.283808 Li\n0.500813 0.216883 0.783799 Li\n0.249206 0.466205 0.033118 Li\n0.000787 0.283806 0.716873 Li\n0.249207 0.033114 0.466205 Li\n0.749232 0.533130 0.966197 Li\n0.500814 0.783795 0.216887 Li\n0.259806 0.754697 0.754676 Cr\n0.490194 0.495338 0.495307 Cr\n0.990236 0.995352 0.995358 Cr\n0.759728 0.254639 0.254637 Cr\n0.624937 0.229307 0.520674 O\n0.875011 0.981365 0.268643 O\n0.375009 0.481366 0.768644 O\n0.125019 0.729314 0.020677 O\n0.125022 0.020681 0.729315 O\n0.375011 0.768637 0.481370 O\n0.875016 0.268640 0.981370 O\n0.624934 0.520666 0.229311 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.0406468597946943,
"density_atomic": 0.09354200734526529,
"volume": 213.8076845644292,
"volume_molar": 6.437899860083359,
"formula_full": "Li8 Cr4 O8",
"formula_reduced": "Li2CrO2",
"formula_anonymous": "AB2C2",
"energy": -135.0807695,
"energy_per_atom": -6.754038475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.5887695,
"band_gap": 1.1213,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.872000Z",
"spacegroup": 12
},
{
"id": "mp-1183234",
"created_at": "2022-09-04T14:47:08.778279Z",
"structure_string": "Ac1 Se3\n1.0\n-2.175476 2.175476 5.434144\n2.175476 -2.175476 5.434144\n2.175476 2.175476 -5.434144\nAc Se\n1 3\ndirect\n0.000000 0.000000 0.000000 Ac\n0.750000 0.250000 0.500000 Se\n0.250000 0.750000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ac",
"Se"
],
"chemical_system": "Ac-Se",
"density": 7.487813502825031,
"density_atomic": 0.03888304467898945,
"volume": 102.87260251925206,
"volume_molar": 15.487832317961663,
"formula_full": "Ac1 Se3",
"formula_reduced": "AcSe3",
"formula_anonymous": "AB3",
"energy": -20.21366468,
"energy_per_atom": -5.05341617,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.79766468,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.534000Z",
"spacegroup": 139
},
{
"id": "mp-1519259",
"created_at": "2022-09-04T14:47:08.774786Z",
"structure_string": "Ca1 Eu1 Nb1 Zn1 O6\n1.0\n-0.000000 -4.004788 -4.004788\n4.004788 -0.000000 -4.004788\n4.004788 -4.004788 -0.000000\nCa Eu Nb Zn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Eu\n-0.000000 -0.000000 -0.000000 Nb\n0.500000 0.500000 0.500000 Zn\n0.752087 0.247913 0.247913 O\n0.247913 0.752087 0.752087 O\n0.752087 0.247913 0.752087 O\n0.247913 0.752087 0.247913 O\n0.752087 0.752087 0.247913 O\n0.247913 0.247913 0.752087 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Eu",
"Nb",
"Zn",
"O"
],
"chemical_system": "Ca-Eu-Nb-O-Zn",
"density": 5.76978627108875,
"density_atomic": 0.07784512341672026,
"volume": 128.4601984181852,
"volume_molar": 7.736053969318406,
"formula_full": "Ca1 Eu1 Nb1 Zn1 O6",
"formula_reduced": "CaEuNbZnO6",
"formula_anonymous": "ABCDE6",
"energy": -81.10702715,
"energy_per_atom": -8.110702714999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.98502715,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.0528268,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.649000Z",
"spacegroup": 216
}
]
}