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{
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"results": [
{
"id": "mp-780843",
"created_at": "2022-09-04T14:39:09.592488Z",
"structure_string": "Li4 Fe2 Ni3 Sn1 P6 O24\n1.0\n8.466314 0.000000 0.000000\n3.926949 7.654887 0.000000\n3.938502 2.463434 7.244592\nLi Fe Ni Sn P O\n4 2 3 1 6 24\ndirect\n0.254927 0.647060 0.850508 Li\n0.701201 0.358794 0.158100 Li\n0.362595 0.152456 0.701074 Li\n0.151846 0.697006 0.362067 Li\n0.984989 0.999438 0.995999 Fe\n0.512457 0.501932 0.497013 Fe\n0.857458 0.853004 0.851543 Ni\n0.644061 0.647915 0.645665 Ni\n0.353760 0.349301 0.352300 Ni\n0.146965 0.148361 0.152617 Sn\n0.749753 0.045424 0.458666 P\n0.447352 0.749385 0.043582 P\n0.055728 0.458833 0.752416 P\n0.943752 0.557185 0.255603 P\n0.559770 0.252760 0.946506 P\n0.254128 0.946341 0.557783 P\n0.889300 0.503723 0.700080 O\n0.689650 0.892354 0.485420 O\n0.946499 0.737697 0.088400 O\n0.451242 0.694601 0.896289 O\n0.978762 0.394834 0.193817 O\n0.750685 0.572471 0.404024 O\n0.749264 0.099486 0.924360 O\n0.550326 0.415676 0.764559 O\n0.825886 0.011819 0.602763 O\n0.401797 0.752067 0.573888 O\n0.898561 0.082468 0.249224 O\n0.606294 0.815978 0.991966 O\n0.398888 0.180867 0.988466 O\n0.101497 0.923186 0.750540 O\n0.592668 0.241974 0.437940 O\n0.189072 0.981484 0.397837 O\n0.436257 0.590985 0.238193 O\n0.241758 0.901908 0.085504 O\n0.250257 0.433242 0.591924 O\n0.046465 0.598803 0.820384 O\n0.525274 0.311871 0.106172 O\n0.081006 0.252929 0.902995 O\n0.315922 0.104752 0.522559 O\n0.101930 0.516630 0.324258 O\n",
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"formula_full": "Li4 Fe2 Ni3 Sn1 P6 O24",
"formula_reduced": "Li4Fe2Ni3Sn(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
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"updated_at": "2021-11-28T01:34:36.629000Z",
"spacegroup": 1
},
{
"id": "mp-18769",
"created_at": "2022-09-04T14:39:09.594025Z",
"structure_string": "Ce4 V4 O12\n1.0\n5.436299 0.000000 0.000000\n0.000000 5.799305 0.000000\n0.000000 0.000000 7.837430\nCe V O\n4 4 12\ndirect\n0.520103 0.568632 0.250000 Ce\n0.020103 0.931368 0.750000 Ce\n0.479897 0.431368 0.750000 Ce\n0.979897 0.068632 0.250000 Ce\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.189254 0.193524 0.560389 O\n0.689254 0.306476 0.439611 O\n0.810746 0.806476 0.439611 O\n0.310746 0.693524 0.560389 O\n0.810746 0.806476 0.060389 O\n0.310746 0.693524 0.939611 O\n0.189254 0.193524 0.939611 O\n0.689254 0.306476 0.060389 O\n0.118599 0.454017 0.250000 O\n0.618599 0.045983 0.750000 O\n0.881401 0.545983 0.750000 O\n0.381401 0.954017 0.250000 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ce-O-V",
"density": 6.426214711827085,
"density_atomic": 0.08094257857474071,
"volume": 247.0887430591603,
"volume_molar": 7.440015954568683,
"formula_full": "Ce4 V4 O12",
"formula_reduced": "CeVO3",
"formula_anonymous": "ABC3",
"energy": -183.97490575,
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"spacegroup": 62
},
{
"id": "mp-1353912",
"created_at": "2022-09-04T14:39:09.602820Z",
"structure_string": "Li5 Fe3 Sb2 P6 O24\n1.0\n8.820993 0.000000 0.000000\n-0.057679 8.917850 0.000000\n-4.302795 -4.477656 6.425901\nLi Fe Sb P O\n5 3 2 6 24\ndirect\n0.772206 0.122097 0.540389 Li\n0.313745 0.837462 0.497525 Li\n0.320523 0.162642 0.996232 Li\n0.312243 0.681242 0.146558 Li\n0.532792 0.814237 0.366118 Li\n0.535915 0.163541 0.686054 Fe\n0.967246 0.333522 0.319694 Fe\n0.050609 0.652895 0.689135 Fe\n0.012106 0.991277 0.029619 Sb\n0.553968 0.489191 0.024817 Sb\n0.745673 0.753227 0.792279 P\n0.737371 0.051974 0.183950 P\n0.734711 0.455221 0.489904 P\n0.232177 0.549145 0.486014 P\n0.215736 0.970218 0.777467 P\n0.255271 0.246312 0.210697 P\n0.091195 0.331287 0.186328 O\n0.060801 0.501281 0.400980 O\n0.749029 0.929145 0.796533 O\n0.023011 0.090958 0.583077 O\n0.563894 0.789032 0.605098 O\n0.753078 0.598916 0.994240 O\n0.721144 0.081241 0.987896 O\n0.740265 0.244540 0.160007 O\n0.408300 0.399238 0.597997 O\n0.732849 0.410323 0.332853 O\n0.218810 0.729597 0.291815 O\n0.368147 0.036886 0.751795 O\n0.568185 0.019479 0.184797 O\n0.737492 0.264688 0.651712 O\n0.254745 0.607594 0.631274 O\n0.558599 0.607914 0.357116 O\n0.251766 0.766073 0.855795 O\n0.221301 0.976049 0.956709 O\n0.271121 0.363810 0.022106 O\n0.437929 0.195407 0.412653 O\n0.920081 0.909016 0.375758 O\n0.233097 0.062360 0.219758 O\n0.909291 0.489394 0.604695 O\n0.913578 0.698574 0.802551 O\n",
"nsites": 40,
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"elements": [
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"Fe",
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"O"
],
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"density": 3.3362229130943275,
"density_atomic": 0.07913130361401798,
"volume": 505.48895535842115,
"volume_molar": 7.61031410448442,
"formula_full": "Li5 Fe3 Sb2 P6 O24",
"formula_reduced": "Li5Fe3Sb2(PO4)6",
"formula_anonymous": "A2B3C5D6E24",
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"updated_at": "2021-11-28T01:34:36.671000Z",
"spacegroup": 1
},
{
"id": "mp-861880",
"created_at": "2022-09-04T14:39:09.605618Z",
"structure_string": "Ac1 Cd1 Rh2\n1.0\n0.000000 3.479444 3.479444\n3.479444 0.000000 3.479444\n3.479444 3.479444 0.000000\nAc Cd Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
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"elements": [
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"Cd",
"Rh"
],
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"density_atomic": 0.047478877447433745,
"volume": 84.24799016001592,
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"formula_full": "Ac1 Cd1 Rh2",
"formula_reduced": "AcCdRh2",
"formula_anonymous": "ABC2",
"energy": -21.18678114,
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"updated_at": "2021-11-28T01:34:38.996000Z",
"spacegroup": 225
},
{
"id": "mp-561582",
"created_at": "2022-09-04T14:39:09.611248Z",
"structure_string": "W4 S4 Br16\n1.0\n6.481749 0.000000 0.000000\n0.000000 10.459845 0.000000\n0.000000 4.813397 12.778106\nW S Br\n4 4 16\ndirect\n0.932595 0.762137 0.042179 W\n0.067405 0.237863 0.957821 W\n0.432595 0.237863 0.457821 W\n0.567405 0.762137 0.542179 W\n0.263531 0.386393 0.978349 S\n0.236469 0.386393 0.478349 S\n0.763531 0.613607 0.521651 S\n0.736469 0.613607 0.021651 S\n0.721344 0.803395 0.693060 Br\n0.809876 0.200592 0.098369 Br\n0.238782 0.024024 0.071394 Br\n0.778656 0.803395 0.193060 Br\n0.198208 0.624132 0.163926 Br\n0.698208 0.375868 0.336074 Br\n0.761218 0.975976 0.928606 Br\n0.261218 0.024024 0.571394 Br\n0.690124 0.200592 0.598369 Br\n0.221344 0.196605 0.806940 Br\n0.301792 0.624132 0.663926 Br\n0.278656 0.196605 0.306940 Br\n0.190124 0.799408 0.901631 Br\n0.309876 0.799408 0.401631 Br\n0.801792 0.375868 0.836074 Br\n0.738782 0.975976 0.428606 Br\n",
"nsites": 24,
"nelements": 3,
"elements": [
"W",
"S",
"Br"
],
"chemical_system": "Br-S-W",
"density": 4.105836488860012,
"density_atomic": 0.02770303156963471,
"volume": 866.3311789423941,
"volume_molar": 21.738201268199354,
"formula_full": "W4 S4 Br16",
"formula_reduced": "WSBr4",
"formula_anonymous": "ABC4",
"energy": -117.15529231,
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"updated_at": "2021-11-28T01:34:40.018000Z",
"spacegroup": 14
},
{
"id": "mp-1183983",
"created_at": "2022-09-04T14:39:09.631542Z",
"structure_string": "Ga1 Ni1 O3\n1.0\n3.671321 0.000000 0.000000\n0.000000 3.671321 0.000000\n0.000000 0.000000 3.671321\nGa Ni O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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],
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"density": 5.919929658044955,
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"volume": 49.484259465906604,
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"formula_full": "Ga1 Ni1 O3",
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"updated_at": "2021-11-28T01:34:29.916000Z",
"spacegroup": 221
},
{
"id": "mp-972112",
"created_at": "2022-09-04T14:39:09.636608Z",
"structure_string": "Sr4 Mg2 U2 O12\n1.0\n5.876014 0.000000 0.000000\n0.000000 5.851471 0.000000\n0.000000 5.806781 8.260353\nSr Mg U O\n4 2 2 12\ndirect\n0.031674 0.261377 0.747793 Sr\n0.531674 0.738623 0.752207 Sr\n0.468326 0.261377 0.247793 Sr\n0.968326 0.738623 0.252207 Sr\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.720972 0.259045 0.456089 O\n0.784943 0.679657 0.540166 O\n0.279028 0.740955 0.543911 O\n0.980997 0.832399 0.746952 O\n0.480997 0.167601 0.753048 O\n0.779028 0.259045 0.956089 O\n0.284943 0.320343 0.959834 O\n0.715057 0.679657 0.040166 O\n0.220972 0.740955 0.043911 O\n0.519003 0.832399 0.246952 O\n0.019003 0.167601 0.253048 O\n0.215057 0.320343 0.459834 O\n",
"nsites": 20,
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],
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"volume": 284.0184060809738,
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"formula_full": "Sr4 Mg2 U2 O12",
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},
{
"id": "mp-1104232",
"created_at": "2022-09-04T14:39:09.639694Z",
"structure_string": "K3 Ca1 P2 O8\n1.0\n2.882278 5.053505 0.000000\n-2.882278 5.053505 0.000000\n0.000000 0.493243 7.523369\nK Ca P O\n3 1 2 8\ndirect\n0.000000 0.000000 0.000000 K\n0.332098 0.332098 0.700181 K\n0.667902 0.667902 0.299819 K\n0.000000 0.000000 0.500000 Ca\n0.341465 0.341465 0.249899 P\n0.658535 0.658535 0.750101 P\n0.361887 0.361887 0.043479 O\n0.638113 0.638113 0.956521 O\n0.188720 0.188720 0.294899 O\n0.811280 0.811280 0.705102 O\n0.183897 0.624409 0.327671 O\n0.624409 0.183897 0.327671 O\n0.816103 0.375591 0.672329 O\n0.375591 0.816103 0.672329 O\n",
"nsites": 14,
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"elements": [
"K",
"Ca",
"P",
"O"
],
"chemical_system": "Ca-K-O-P",
"density": 2.6314946563736252,
"density_atomic": 0.06387885311339975,
"volume": 219.16486157236983,
"volume_molar": 9.427440328819472,
"formula_full": "K3 Ca1 P2 O8",
"formula_reduced": "K3Ca(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -94.20367352,
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"updated_at": "2021-11-28T01:34:32.155000Z",
"spacegroup": 12
},
{
"id": "mp-1195724",
"created_at": "2022-09-04T14:39:09.643850Z",
"structure_string": "Ca2 Mn6 Zn2 Si10 O30\n1.0\n6.797265 0.000000 0.000000\n-0.490450 7.797981 0.000000\n-0.414029 -3.176479 11.419251\nCa Mn Zn Si O\n2 6 2 10 30\ndirect\n0.632297 0.045665 0.695554 Ca\n0.367703 0.954335 0.304446 Ca\n0.965775 0.883101 0.854350 Mn\n0.034225 0.116899 0.145650 Mn\n0.873784 0.682794 0.556229 Mn\n0.126216 0.317206 0.443771 Mn\n0.812730 0.490866 0.270867 Mn\n0.187270 0.509134 0.729133 Mn\n0.807563 0.314828 0.980265 Zn\n0.192437 0.685172 0.019735 Zn\n0.759236 0.741346 0.088459 Si\n0.240764 0.258654 0.911541 Si\n0.848257 0.925742 0.345844 Si\n0.151743 0.074258 0.654156 Si\n0.639131 0.268404 0.471985 Si\n0.360869 0.731596 0.528015 Si\n0.708435 0.459884 0.742477 Si\n0.291565 0.540116 0.257523 Si\n0.501390 0.776321 0.877553 Si\n0.498610 0.223679 0.122447 Si\n0.050039 0.163837 0.960764 O\n0.949961 0.836163 0.039236 O\n0.960596 0.954622 0.678495 O\n0.039404 0.045378 0.321505 O\n0.191055 0.600054 0.563180 O\n0.808945 0.399946 0.436820 O\n0.107077 0.401303 0.266945 O\n0.892923 0.598697 0.733055 O\n0.345359 0.074921 0.148035 O\n0.654641 0.925079 0.851965 O\n0.263285 0.796331 0.875594 O\n0.736715 0.203669 0.124406 O\n0.811579 0.546911 0.098958 O\n0.188421 0.453089 0.901042 O\n0.889027 0.751345 0.389386 O\n0.110973 0.248655 0.610614 O\n0.420409 0.255227 0.414112 O\n0.579591 0.744773 0.585888 O\n0.744964 0.325959 0.822749 O\n0.255036 0.674041 0.177251 O\n0.705132 0.860049 0.221304 O\n0.294868 0.139951 0.778696 O\n0.700639 0.054878 0.435188 O\n0.299361 0.945122 0.564812 O\n0.634587 0.313795 0.616456 O\n0.365413 0.686205 0.383544 O\n0.513812 0.577111 0.779818 O\n0.486188 0.422889 0.220182 O\n0.559841 0.739254 0.005751 O\n0.440159 0.260746 0.994249 O\n",
"nsites": 50,
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"elements": [
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"O"
],
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"density": 3.5704175707709123,
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"volume": 605.2767520342921,
"volume_molar": 7.290123599012248,
"formula_full": "Ca2 Mn6 Zn2 Si10 O30",
"formula_reduced": "CaMn3Zn(SiO3)5",
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"spacegroup": 2
},
{
"id": "mp-1180816",
"created_at": "2022-09-04T14:39:09.645282Z",
"structure_string": "K4 I4 O12\n1.0\n4.529756 6.412588 0.000000\n-4.529756 6.412588 0.000000\n0.000000 6.405844 6.430920\nK I O\n4 4 12\ndirect\n0.997207 0.002793 0.500000 K\n0.497253 0.502747 0.000000 K\n0.003598 0.996402 0.000000 K\n0.506561 0.493439 0.500000 K\n0.487165 0.977311 0.036850 I\n0.970903 0.490607 0.504579 I\n0.509393 0.029097 0.495421 I\n0.022689 0.512835 0.963150 I\n0.195049 0.736213 0.789374 O\n0.736850 0.195338 0.277901 O\n0.690560 0.774750 0.050283 O\n0.263787 0.804951 0.210626 O\n0.455811 0.037801 0.219453 O\n0.763562 0.689940 0.508820 O\n0.225250 0.309440 0.949717 O\n0.804662 0.263150 0.722099 O\n0.013300 0.474354 0.291131 O\n0.525646 0.986700 0.708869 O\n0.310060 0.236438 0.491180 O\n0.962199 0.544189 0.780547 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"K",
"I",
"O"
],
"chemical_system": "I-K-O",
"density": 3.8046401009166004,
"density_atomic": 0.05353265042858988,
"volume": 373.60376965977224,
"volume_molar": 11.249472446788829,
"formula_full": "K4 I4 O12",
"formula_reduced": "KIO3",
"formula_anonymous": "ABC3",
"energy": -97.12141356,
"energy_per_atom": -4.856070678,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -88.87741356,
"band_gap": 2.8130000000000006,
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"total_magnetization": 0.0008417,
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"updated_at": "2021-11-28T01:34:36.705000Z",
"spacegroup": 5
},
{
"id": "mp-1175304",
"created_at": "2022-09-04T14:39:09.660727Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.865085 0.000000 0.000000\n1.432543 14.675290 -1.601937\n0.000000 -0.208212 5.301831\nLi Mn Co O\n7 4 1 12\ndirect\n0.420769 0.158464 0.234553 Li\n0.250135 0.499730 0.751947 Li\n0.076852 0.846294 0.270384 Li\n0.922437 0.155126 0.730853 Li\n0.749188 0.501623 0.252706 Li\n0.579797 0.840405 0.765455 Li\n0.500068 0.999863 0.500020 Li\n0.000388 0.999225 0.998968 Mn\n0.834151 0.331698 0.495890 Mn\n0.666371 0.667258 0.003695 Mn\n0.333294 0.333410 0.995952 Mn\n0.165835 0.668332 0.504639 Co\n0.462717 0.074568 0.884129 O\n0.294258 0.411483 0.396481 O\n0.129243 0.741514 0.892013 O\n0.962700 0.074601 0.329471 O\n0.794016 0.411969 0.892801 O\n0.629915 0.740168 0.386956 O\n0.372269 0.255463 0.604302 O\n0.205084 0.589832 0.110719 O\n0.038215 0.923568 0.666713 O\n0.870947 0.258107 0.103319 O\n0.703213 0.593574 0.613161 O\n0.538137 0.923725 0.114876 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.8846685549220057,
"density_atomic": 0.10812519835217024,
"volume": 221.964910730897,
"volume_molar": 5.569599734176235,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -164.71180887,
"energy_per_atom": -6.86299203625,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -148.15780887,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:39.665000Z",
"spacegroup": 8
},
{
"id": "mp-1221062",
"created_at": "2022-09-04T14:39:06.897513Z",
"structure_string": "Na1 Nd3 Ti3 Mn1 O12\n1.0\n5.499195 0.000000 0.000000\n0.012090 5.656948 0.000000\n0.032851 0.017159 7.885426\nNa Nd Ti Mn O\n1 3 3 1 12\ndirect\n0.497258 0.481868 0.249795 Na\n0.017041 0.949638 0.241615 Nd\n0.512514 0.550893 0.762916 Nd\n0.988599 0.051298 0.754506 Nd\n0.498357 0.021090 0.503802 Ti\n0.009893 0.511686 0.491451 Ti\n0.503607 0.004210 0.016336 Ti\n0.004033 0.495806 0.006750 Mn\n0.587411 0.023113 0.253804 O\n0.916462 0.518494 0.266886 O\n0.413663 0.971889 0.738663 O\n0.093895 0.472249 0.734175 O\n0.784599 0.804147 0.952892 O\n0.707510 0.272940 0.555983 O\n0.203987 0.197230 0.459679 O\n0.311249 0.720506 0.039027 O\n0.204607 0.177011 0.030355 O\n0.270076 0.723721 0.453331 O\n0.776420 0.780696 0.549060 O\n0.698819 0.271513 0.938975 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Nd",
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-Na-Nd-O-Ti",
"density": 5.728489056433703,
"density_atomic": 0.0815311425869986,
"volume": 245.30503762606793,
"volume_molar": 7.386307328606387,
"formula_full": "Na1 Nd3 Ti3 Mn1 O12",
"formula_reduced": "NaNd3Ti3MnO12",
"formula_anonymous": "ABC3D3E12",
"energy": -175.88603215,
"energy_per_atom": -8.7943016075,
"energy_above_hull": null,
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"energy_uncorrected": -165.97403215,
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"updated_at": "2021-11-28T01:34:38.519000Z",
"spacegroup": 1
}
]
}