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{
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"results": [
{
"id": "mp-1227726",
"created_at": "2022-09-04T14:47:05.849978Z",
"structure_string": "Ca8 Mn4 Al4 O22\n1.0\n14.809349 3.802543 0.000000\n-14.809349 3.802543 0.000000\n0.000000 3.736664 3.837021\nCa Mn Al O\n8 4 4 22\ndirect\n0.949375 0.563924 0.491858 Ca\n0.050625 0.436076 0.508142 Ca\n0.436076 0.050625 0.508142 Ca\n0.563924 0.949375 0.491858 Ca\n0.713389 0.855036 0.447171 Ca\n0.286611 0.144964 0.552829 Ca\n0.144964 0.286611 0.552829 Ca\n0.855036 0.713389 0.447171 Ca\n0.384918 0.135599 0.992472 Mn\n0.615082 0.864401 0.007528 Mn\n0.864401 0.615082 0.007528 Mn\n0.135599 0.384918 0.992472 Mn\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.320410 0.320410 0.013353 Al\n0.679590 0.679590 0.986647 Al\n0.144339 0.248700 0.040322 O\n0.855661 0.751300 0.959678 O\n0.751300 0.855661 0.959678 O\n0.248700 0.144339 0.040322 O\n0.506425 0.136367 0.932684 O\n0.493575 0.863633 0.067316 O\n0.863633 0.493575 0.067316 O\n0.136367 0.506425 0.932684 O\n0.757049 0.242951 0.000000 O\n0.243465 0.756535 0.500000 O\n0.756535 0.243465 0.500000 O\n0.242951 0.757049 0.000000 O\n0.609181 0.390819 0.000000 O\n0.387771 0.612229 0.500000 O\n0.612229 0.387771 0.500000 O\n0.390819 0.609181 0.000000 O\n0.130018 0.869982 0.000000 O\n0.871331 0.128669 0.500000 O\n0.128669 0.871331 0.500000 O\n0.869982 0.130018 0.000000 O\n0.652415 0.652415 0.670327 O\n0.347585 0.347585 0.329673 O\n",
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"elements": [
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"Al",
"O"
],
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"volume": 432.1497573917944,
"volume_molar": 6.8485964958243075,
"formula_full": "Ca8 Mn4 Al4 O22",
"formula_reduced": "Ca4Mn2Al2O11",
"formula_anonymous": "A2B2C4D11",
"energy": -286.6777203,
"energy_per_atom": -7.544150534210526,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:50.491000Z",
"spacegroup": 12
},
{
"id": "mp-625281",
"created_at": "2022-09-04T14:47:05.850678Z",
"structure_string": "U1 H2 O4\n1.0\n0.000000 3.021407 5.370447\n2.862993 0.000000 5.370447\n2.862993 3.021407 0.000000\nU H O\n1 2 4\ndirect\n0.003128 0.996872 0.996872 U\n0.393762 0.086335 0.606238 H\n0.913665 0.606238 0.086335 H\n0.199549 0.192430 0.800451 O\n0.807570 0.800451 0.192430 O\n0.999187 0.000813 0.502656 O\n0.497344 0.502656 0.000813 O\n",
"nsites": 7,
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"elements": [
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"H",
"O"
],
"chemical_system": "H-O-U",
"density": 5.433920588874349,
"density_atomic": 0.07534042958062674,
"volume": 92.91160189774124,
"volume_molar": 7.9932392123611535,
"formula_full": "U1 H2 O4",
"formula_reduced": "U(HO2)2",
"formula_anonymous": "AB2C4",
"energy": -55.33425171,
"energy_per_atom": -7.904893101428571,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 1.5349000000000002,
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"updated_at": "2021-11-28T01:37:51.925000Z",
"spacegroup": 42
},
{
"id": "mp-1210219",
"created_at": "2022-09-04T14:47:06.425049Z",
"structure_string": "Na4 Cr4 P8 S24\n1.0\n5.965764 0.000000 0.000000\n0.000000 7.241921 0.000000\n0.000000 6.674372 21.408060\nNa Cr P S\n4 4 8 24\ndirect\n0.922358 0.675718 0.280893 Na\n0.077642 0.324282 0.719107 Na\n0.422358 0.324282 0.219107 Na\n0.577642 0.675718 0.780893 Na\n0.248403 0.939391 0.040457 Cr\n0.751597 0.060609 0.959543 Cr\n0.748403 0.060609 0.459543 Cr\n0.251597 0.939391 0.540457 Cr\n0.754542 0.962933 0.129009 P\n0.245458 0.037067 0.870991 P\n0.254542 0.037067 0.370991 P\n0.745458 0.962933 0.629009 P\n0.741938 0.679962 0.109848 P\n0.258062 0.320038 0.890152 P\n0.241938 0.320038 0.390152 P\n0.758062 0.679962 0.609848 P\n0.878318 0.469343 0.177987 S\n0.121682 0.530657 0.822013 S\n0.378318 0.530657 0.322013 S\n0.621682 0.469343 0.677987 S\n0.588821 0.976562 0.372413 S\n0.411179 0.023438 0.627587 S\n0.088821 0.023438 0.127587 S\n0.911179 0.976562 0.872413 S\n0.922308 0.759104 0.023208 S\n0.077692 0.240896 0.976792 S\n0.422308 0.240896 0.476792 S\n0.577692 0.759104 0.523208 S\n0.599181 0.949054 0.208039 S\n0.400819 0.050946 0.791961 S\n0.099181 0.050946 0.291961 S\n0.900819 0.949054 0.708039 S\n0.577452 0.131840 0.048792 S\n0.422548 0.868160 0.951208 S\n0.077452 0.868160 0.451208 S\n0.922548 0.131840 0.548792 S\n0.411208 0.629930 0.096651 S\n0.588792 0.370070 0.903349 S\n0.911208 0.370070 0.403349 S\n0.088792 0.629930 0.596651 S\n",
"nsites": 40,
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"elements": [
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"P",
"S"
],
"chemical_system": "Cr-Na-P-S",
"density": 2.365018297779227,
"density_atomic": 0.043247681108443584,
"volume": 924.9050810308182,
"volume_molar": 13.924771469016983,
"formula_full": "Na4 Cr4 P8 S24",
"formula_reduced": "NaCr(PS3)2",
"formula_anonymous": "ABC2D6",
"energy": -220.47319926,
"energy_per_atom": -5.5118299815,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:56.821000Z",
"spacegroup": 14
},
{
"id": "mp-768446",
"created_at": "2022-09-04T14:47:06.425740Z",
"structure_string": "Li2 Mn6 P6 O24\n1.0\n6.079645 6.159390 0.000000\n-6.079645 6.159390 0.000000\n0.000000 3.093224 5.975084\nLi Mn P O\n2 6 6 24\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.385127 0.067244 0.352205 Mn\n0.740905 0.259095 0.750000 Mn\n0.067244 0.385127 0.852205 Mn\n0.932756 0.614873 0.147795 Mn\n0.259095 0.740905 0.250000 Mn\n0.614873 0.932756 0.647795 Mn\n0.134554 0.350693 0.367058 P\n0.287557 0.712443 0.750000 P\n0.350693 0.134554 0.867058 P\n0.649307 0.865446 0.132942 P\n0.712443 0.287557 0.250000 P\n0.865446 0.649307 0.632942 P\n0.192201 0.181436 0.369953 O\n0.165994 0.733911 0.964661 O\n0.044467 0.409607 0.188021 O\n0.463464 0.726510 0.764698 O\n0.720697 0.520680 0.696471 O\n0.002715 0.330673 0.597181 O\n0.669327 0.997285 0.902819 O\n0.479320 0.279303 0.803529 O\n0.273490 0.536536 0.735302 O\n0.590393 0.955533 0.311979 O\n0.266089 0.834006 0.535339 O\n0.181436 0.192201 0.869953 O\n0.818564 0.807799 0.130047 O\n0.733911 0.165994 0.464661 O\n0.409607 0.044467 0.688021 O\n0.726510 0.463464 0.264698 O\n0.520680 0.720697 0.196471 O\n0.330673 0.002715 0.097181 O\n0.997285 0.669327 0.402819 O\n0.279303 0.479320 0.303529 O\n0.536536 0.273490 0.235302 O\n0.955533 0.590393 0.811979 O\n0.834006 0.266089 0.035339 O\n0.807799 0.818564 0.630047 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.3891508492122657,
"density_atomic": 0.08491680810688527,
"volume": 447.49680124774807,
"volume_molar": 7.091812438851796,
"formula_full": "Li2 Mn6 P6 O24",
"formula_reduced": "LiMn3(PO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -305.04347812,
"energy_per_atom": -8.027459950526316,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:56.981000Z",
"spacegroup": 15
},
{
"id": "mp-1217491",
"created_at": "2022-09-04T14:47:06.427632Z",
"structure_string": "Ti4 Fe2 B4 Ru2 Rh8\n1.0\n3.064917 0.000000 0.000000\n0.000000 9.077779 0.000000\n0.000000 0.000174 9.119321\nTi Fe B Ru Rh\n4 2 4 2 8\ndirect\n0.000000 0.672082 0.181254 Ti\n0.000000 0.327918 0.818746 Ti\n0.000000 0.182642 0.322176 Ti\n0.000000 0.817358 0.677824 Ti\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.125270 0.626200 B\n0.000000 0.874730 0.373800 B\n0.000000 0.623434 0.873351 B\n0.000000 0.376566 0.126649 B\n0.500000 0.573213 0.711644 Ru\n0.500000 0.426787 0.288356 Ru\n0.500000 0.073016 0.785941 Rh\n0.500000 0.926984 0.214059 Rh\n0.500000 0.284528 0.573346 Rh\n0.500000 0.715472 0.426654 Rh\n0.500000 0.214615 0.072650 Rh\n0.500000 0.785385 0.927350 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ti",
"Fe",
"B",
"Ru",
"Rh"
],
"chemical_system": "B-Fe-Rh-Ru-Ti",
"density": 8.977897380577032,
"density_atomic": 0.07882594190836513,
"volume": 253.72357774360535,
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"formula_full": "Ti4 Fe2 B4 Ru2 Rh8",
"formula_reduced": "Ti2FeB2RuRh4",
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"energy": -163.7971537,
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"updated_at": "2021-11-28T01:37:55.063000Z",
"spacegroup": 10
},
{
"id": "mp-754160",
"created_at": "2022-09-04T14:47:06.526736Z",
"structure_string": "Sc4 Cr4 O16\n1.0\n2.846598 4.287588 0.003134\n-8.535488 4.284732 -0.005472\n0.005045 0.001533 6.632418\nSc Cr O\n4 4 16\ndirect\n0.001985 0.000195 0.998913 Sc\n0.497750 0.502030 0.999436 Sc\n0.002738 0.998669 0.499908 Sc\n0.500744 0.499944 0.501505 Sc\n0.035869 0.678657 0.249938 Cr\n0.468928 0.823120 0.749895 Cr\n0.538669 0.179451 0.249715 Cr\n0.961882 0.320355 0.750373 Cr\n0.660442 0.391864 0.751942 O\n0.163048 0.896226 0.750797 O\n0.582240 0.365973 0.248667 O\n0.076021 0.866514 0.247584 O\n0.840120 0.107705 0.250732 O\n0.337554 0.605273 0.253425 O\n0.916068 0.133297 0.748317 O\n0.428078 0.634117 0.749129 O\n0.358437 0.119346 0.048407 O\n0.858980 0.624575 0.045593 O\n0.358911 0.117892 0.450482 O\n0.866116 0.618826 0.455176 O\n0.143024 0.379853 0.549398 O\n0.632328 0.875513 0.539712 O\n0.140346 0.381953 0.951292 O\n0.629721 0.878651 0.959664 O\n",
"nsites": 24,
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"elements": [
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"formula_full": "Sc4 Cr4 O16",
"formula_reduced": "ScCrO4",
"formula_anonymous": "ABC4",
"energy": -206.01373446,
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{
"id": "mp-973450",
"created_at": "2022-09-04T14:47:06.792392Z",
"structure_string": "Hg3 C1\n1.0\n4.282168 0.000000 0.000000\n0.000000 4.282168 0.000000\n0.000000 0.000000 4.282168\nHg C\n3 1\ndirect\n0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 C\n",
"nsites": 4,
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"elements": [
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"density": 12.97989622939407,
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"energy": -4.04793722,
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"spacegroup": 221
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{
"id": "mp-1186351",
"created_at": "2022-09-04T14:47:06.800736Z",
"structure_string": "Nd1 Sm1 In2\n1.0\n0.000000 3.923568 3.923568\n3.923568 0.000000 3.923568\n3.923568 3.923568 0.000000\nNd Sm In\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
"nsites": 4,
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"density": 7.206162451452639,
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"volume": 120.8018394063222,
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"formula_full": "Nd1 Sm1 In2",
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"formula_anonymous": "ABC2",
"energy": -16.86567519,
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"updated_at": "2021-11-28T01:37:58.603000Z",
"spacegroup": 225
},
{
"id": "mp-1219806",
"created_at": "2022-09-04T14:47:05.875984Z",
"structure_string": "Pu4 Mn4 Al4\n1.0\n-2.635719 -4.683938 0.000000\n-5.374397 0.059439 0.000000\n0.000000 0.000000 -8.571424\nPu Mn Al\n4 4 4\ndirect\n0.334103 0.334081 0.549539 Pu\n0.667531 0.667901 0.418564 Pu\n0.667531 0.667901 0.081436 Pu\n0.334103 0.334081 0.950461 Pu\n0.836579 0.837028 0.750000 Mn\n0.167002 0.661092 0.250000 Mn\n0.661688 0.166913 0.250000 Mn\n0.165484 0.164050 0.250000 Mn\n0.996233 0.996317 0.493680 Al\n0.996233 0.996317 0.006320 Al\n0.830490 0.343464 0.750000 Al\n0.343023 0.830856 0.750000 Al\n",
"nsites": 12,
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"density": 9.970828808768363,
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"volume": 217.11422852305736,
"volume_molar": 10.895770376372154,
"formula_full": "Pu4 Mn4 Al4",
"formula_reduced": "PuMnAl",
"formula_anonymous": "ABC",
"energy": -109.87016615,
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{
"id": "mp-1182810",
"created_at": "2022-09-04T14:47:05.884729Z",
"structure_string": "Cd4 Se8 O36\n1.0\n8.211145 0.000000 -1.404424\n0.000000 5.422919 0.000000\n1.424567 0.000000 20.255500\nCd Se O\n4 8 36\ndirect\n0.255648 0.769967 0.010912 Cd\n0.755648 0.730033 0.510912 Cd\n0.744352 0.230033 0.989088 Cd\n0.244352 0.269967 0.489088 Cd\n0.493642 0.204544 0.119634 Se\n0.993642 0.295456 0.619634 Se\n0.506358 0.795456 0.880366 Se\n0.006358 0.704544 0.380366 Se\n0.902771 0.711213 0.886497 Se\n0.402771 0.788787 0.386497 Se\n0.097229 0.288787 0.113503 Se\n0.597229 0.211213 0.613503 Se\n0.352867 0.434410 0.958480 O\n0.852867 0.065590 0.458480 O\n0.647133 0.565590 0.041520 O\n0.147133 0.934410 0.541520 O\n0.383743 0.938011 0.926329 O\n0.883743 0.561989 0.426329 O\n0.616257 0.061989 0.073671 O\n0.116257 0.438011 0.573671 O\n0.486333 0.448874 0.927038 O\n0.986333 0.051126 0.427038 O\n0.513667 0.551126 0.072962 O\n0.013667 0.948874 0.572962 O\n0.336445 0.247160 0.788220 O\n0.836445 0.252840 0.288220 O\n0.663555 0.752840 0.211780 O\n0.163555 0.747160 0.711780 O\n0.877004 0.424140 0.913024 O\n0.377004 0.075860 0.413024 O\n0.122996 0.575860 0.086976 O\n0.622996 0.924140 0.586976 O\n0.702585 0.877294 0.920135 O\n0.202585 0.622706 0.420135 O\n0.297415 0.122706 0.079865 O\n0.797415 0.377294 0.579865 O\n0.031231 0.860721 0.940273 O\n0.531231 0.639279 0.440273 O\n0.968769 0.139279 0.059727 O\n0.468769 0.360721 0.559727 O\n0.894018 0.719190 0.711783 O\n0.394018 0.780810 0.211783 O\n0.105982 0.280810 0.288217 O\n0.605982 0.219190 0.788217 O\n0.035658 0.794048 0.742362 O\n0.535658 0.705952 0.242362 O\n0.964342 0.205952 0.257638 O\n0.464342 0.294048 0.757638 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
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"Se",
"O"
],
"chemical_system": "Cd-O-Se",
"density": 3.0149355579766346,
"density_atomic": 0.05258579142222122,
"volume": 912.794097070803,
"volume_molar": 11.45203028636975,
"formula_full": "Cd4 Se8 O36",
"formula_reduced": "CdSe2O9",
"formula_anonymous": "AB2C9",
"energy": -226.67324632,
"energy_per_atom": -4.722359298333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.67324632,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.9992721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.191000Z",
"spacegroup": 14
},
{
"id": "mp-1187628",
"created_at": "2022-09-04T14:47:05.977227Z",
"structure_string": "Tm1 Zr1 Co2\n1.0\n0.000000 3.233140 3.233140\n3.233140 0.000000 3.233140\n3.233140 3.233140 0.000000\nTm Zr Co\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Zr\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tm",
"Zr",
"Co"
],
"chemical_system": "Co-Tm-Zr",
"density": 9.286790156698379,
"density_atomic": 0.05917747950958435,
"volume": 67.59328097696628,
"volume_molar": 10.176406311838031,
"formula_full": "Tm1 Zr1 Co2",
"formula_reduced": "TmZrCo2",
"formula_anonymous": "ABC2",
"energy": -28.28493966,
"energy_per_atom": -7.071234915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.28493966,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0976998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.482000Z",
"spacegroup": 225
},
{
"id": "mp-780636",
"created_at": "2022-09-04T14:47:05.978731Z",
"structure_string": "Mn6 O10 F2\n1.0\n4.557733 0.000000 0.000000\n0.199939 5.445163 0.000000\n0.185153 0.480830 7.517187\nMn O F\n6 10 2\ndirect\n0.494908 0.162016 0.832469 Mn\n0.500000 0.500000 0.500000 Mn\n0.505092 0.837984 0.167531 Mn\n0.000000 0.000000 0.500000 Mn\n0.979513 0.330318 0.151244 Mn\n0.020487 0.669682 0.848756 Mn\n0.798955 0.043577 0.263215 O\n0.805527 0.374998 0.932673 O\n0.693212 0.868271 0.935958 O\n0.687141 0.196984 0.600796 O\n0.705144 0.545583 0.269193 O\n0.312859 0.803016 0.399204 O\n0.306788 0.131729 0.064042 O\n0.294856 0.454417 0.730807 O\n0.194473 0.625002 0.067327 O\n0.201045 0.956423 0.736785 O\n0.816876 0.693384 0.620026 F\n0.183124 0.306616 0.379974 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.696285252604797,
"density_atomic": 0.09648446352143536,
"volume": 186.5585332917465,
"volume_molar": 6.2415652636780194,
"formula_full": "Mn6 O10 F2",
"formula_reduced": "Mn3O5F",
"formula_anonymous": "AB3C5",
"energy": -143.13946462,
"energy_per_atom": -7.95219247888889,
"energy_above_hull": null,
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"total_magnetization": 20.0004648,
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"updated_at": "2021-11-28T01:37:55.327000Z",
"spacegroup": 2
}
]
}