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{
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"results": [
{
"id": "mp-567146",
"created_at": "2022-09-04T14:47:20.456145Z",
"structure_string": "Si6 P2 H54 C18 Br2 N4\n1.0\n9.205100 0.000000 0.000000\n4.444472 8.676585 0.000000\n1.912699 2.401826 12.294976\nSi P H C Br N\n6 2 54 18 2 4\ndirect\n0.211006 0.016888 0.766398 Si\n0.116599 0.552049 0.205410 Si\n0.230239 0.727022 0.333624 Si\n0.788994 0.983112 0.233602 Si\n0.883401 0.447951 0.794590 Si\n0.769761 0.272978 0.666376 Si\n0.098735 0.918863 0.062453 P\n0.901265 0.081137 0.937547 P\n0.255673 0.404706 0.056746 H\n0.626300 0.508534 0.912339 H\n0.850779 0.618576 0.607107 H\n0.961233 0.033545 0.589195 H\n0.368500 0.752943 0.725582 H\n0.842004 0.186814 0.291026 H\n0.785893 0.754956 0.373797 H\n0.149221 0.381424 0.392893 H\n0.147885 0.134552 0.569277 H\n0.152042 0.017438 0.294204 H\n0.655616 0.652611 0.673507 H\n0.642242 0.938660 0.406653 H\n0.344384 0.347389 0.326493 H\n0.373700 0.491466 0.087661 H\n0.443660 0.741806 0.190485 H\n0.495123 0.925691 0.806803 H\n0.556340 0.258194 0.809515 H\n0.319764 0.600863 0.519622 H\n0.374826 0.103823 0.854583 H\n0.717079 0.530870 0.534962 H\n0.282921 0.469130 0.465038 H\n0.752453 0.082260 0.580416 H\n0.221696 0.273865 0.285985 H\n0.377746 0.924631 0.931008 H\n0.157996 0.813186 0.708974 H\n0.847958 0.982562 0.705796 H\n0.835642 0.575881 0.265795 H\n0.928060 0.458338 0.165156 H\n0.504877 0.074309 0.193197 H\n0.235189 0.745495 0.841047 H\n0.200382 0.607157 0.007235 H\n0.503458 0.456309 0.745610 H\n0.842186 0.665525 0.126077 H\n0.214107 0.245044 0.626203 H\n0.625174 0.896177 0.145417 H\n0.799618 0.392843 0.992765 H\n0.071940 0.541662 0.834844 H\n0.157814 0.334475 0.873923 H\n0.778304 0.726135 0.714015 H\n0.680236 0.399137 0.480378 H\n0.116266 0.630543 0.512248 H\n0.038767 0.966455 0.410805 H\n0.764811 0.254505 0.158953 H\n0.474823 0.330920 0.678308 H\n0.631500 0.247057 0.274418 H\n0.852115 0.865448 0.430723 H\n0.883734 0.369457 0.487752 H\n0.164358 0.424119 0.734205 H\n0.496542 0.543691 0.254390 H\n0.744327 0.595294 0.943254 H\n0.525177 0.669080 0.321692 H\n0.622254 0.075369 0.068992 H\n0.247547 0.917740 0.419584 H\n0.357758 0.061340 0.593347 H\n0.622096 0.007769 0.151656 C\n0.158147 0.926989 0.366202 C\n0.762822 0.407050 0.530680 C\n0.248691 0.511333 0.077199 C\n0.910654 0.566360 0.189291 C\n0.756340 0.185923 0.239991 C\n0.556735 0.335704 0.730811 C\n0.767653 0.874188 0.374199 C\n0.232347 0.125812 0.625801 C\n0.089346 0.433640 0.810709 C\n0.377904 0.992231 0.848344 C\n0.237178 0.592950 0.469320 C\n0.782047 0.625895 0.685890 C\n0.443265 0.664296 0.269189 C\n0.217953 0.374105 0.314110 C\n0.243660 0.814077 0.760009 C\n0.751309 0.488667 0.922801 C\n0.841853 0.073011 0.633798 C\n0.133563 0.137872 0.082127 Br\n0.866437 0.862128 0.917873 Br\n0.007100 0.126812 0.823931 N\n0.902535 0.275993 0.754640 N\n0.992900 0.873188 0.176069 N\n0.097465 0.724007 0.245360 N\n",
"nsites": 86,
"nelements": 6,
"elements": [
"Si",
"P",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-P-Si",
"density": 1.2123074190449494,
"density_atomic": 0.08757767862168205,
"volume": 981.9853797621504,
"volume_molar": 6.876342071150844,
"formula_full": "Si6 P2 H54 C18 Br2 N4",
"formula_reduced": "Si3PH27C9BrN2",
"formula_anonymous": "ABC2D3E9F27",
"energy": -449.85738038,
"energy_per_atom": -5.230899771860465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -447.3453803800001,
"band_gap": 3.0314,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028941,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.941000Z",
"spacegroup": 2
},
{
"id": "mp-1235305",
"created_at": "2022-09-04T14:47:21.080520Z",
"structure_string": "Sr2 Li1 Pr2 Fe2 Ru2 O12\n1.0\n-0.091341 -5.939375 0.061514\n-5.515182 -0.095138 0.061520\n0.086322 0.085416 -7.934650\nSr Li Pr Fe Ru O\n2 1 2 2 2 12\ndirect\n0.563406 0.512056 0.753510 Sr\n0.945314 0.041516 0.251399 Sr\n0.728989 0.643834 0.136538 Li\n0.066441 0.984307 0.744330 Pr\n0.398955 0.464904 0.279747 Pr\n0.044728 0.512551 0.983311 Fe\n0.508838 0.993089 0.504904 Fe\n0.990026 0.502289 0.502886 Ru\n0.504996 0.011493 0.000990 Ru\n0.989331 0.413404 0.750400 O\n0.471835 0.072416 0.753779 O\n0.007126 0.577288 0.244390 O\n0.531948 0.889349 0.248799 O\n0.209934 0.204493 0.466209 O\n0.679913 0.314807 0.055757 O\n0.812523 0.812042 0.952774 O\n0.280190 0.708381 0.539777 O\n0.793892 0.799115 0.548008 O\n0.298027 0.721510 0.955914 O\n0.215005 0.212996 0.045715 O\n0.696674 0.298635 0.464198 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
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"Li",
"Pr",
"Fe",
"Ru",
"O"
],
"chemical_system": "Fe-Li-O-Pr-Ru-Sr",
"density": 6.199065204120832,
"density_atomic": 0.08083615885717561,
"volume": 259.7847336747358,
"volume_molar": 7.449810635658909,
"formula_full": "Sr2 Li1 Pr2 Fe2 Ru2 O12",
"formula_reduced": "Sr2LiPr2Fe2(RuO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -159.28442266,
"energy_per_atom": -7.584972507619047,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -146.52842266,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 13.1086753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.583000Z",
"spacegroup": 1
},
{
"id": "mp-1234222",
"created_at": "2022-09-04T14:47:21.201971Z",
"structure_string": "Ba6 Ca1 Nb2 Ir1 Cl2 O12\n1.0\n6.157351 -0.035157 -0.332918\n-3.099105 5.216952 0.358914\n-0.934714 0.597560 16.036812\nBa Ca Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.285228 0.698703 0.379423 Ba\n0.395144 0.614620 0.770725 Ba\n0.705499 0.313000 0.640983 Ba\n0.733317 0.274126 0.890535 Ba\n0.390435 0.571690 0.009987 Ba\n0.587366 0.386254 0.237635 Ba\n0.175203 0.737417 0.165426 Ca\n0.064860 0.940797 0.813431 Nb\n0.928199 0.083783 0.193487 Nb\n0.015537 0.969989 0.011925 Ir\n0.672327 0.326451 0.435136 Cl\n0.304312 0.700437 0.578558 Cl\n0.238685 0.198466 0.911938 O\n0.357504 0.142887 0.748729 O\n0.155081 0.373295 0.263781 O\n0.837111 0.640675 0.751929 O\n0.886099 0.133486 0.764345 O\n0.795889 0.774755 0.113651 O\n0.059375 0.858439 0.270553 O\n0.245744 0.149170 0.114077 O\n0.906261 0.332112 0.112597 O\n0.784890 0.780997 0.913060 O\n0.597685 0.925208 0.238762 O\n0.211582 0.739908 0.879149 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Ba",
"Ca",
"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Ca-Cl-Ir-Nb-O",
"density": 4.889749670302952,
"density_atomic": 0.046959270653580916,
"volume": 511.0811915510417,
"volume_molar": 12.8241786471204,
"formula_full": "Ba6 Ca1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6CaNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -174.37852257,
"energy_per_atom": -7.26577177375,
"energy_above_hull": null,
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"energy_uncorrected": -164.90652257,
"band_gap": 0.1696999999999997,
"is_gap_direct": true,
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"updated_at": "2021-11-28T01:38:02.104000Z",
"spacegroup": 1
},
{
"id": "mp-1223658",
"created_at": "2022-09-04T14:46:20.371398Z",
"structure_string": "K1 Al3 Fe2 Si2 H2 O12\n1.0\n-2.654370 4.666967 0.466376\n-0.000295 0.051354 -10.528229\n-5.320052 -0.011263 0.978483\nK Al Fe Si H O\n1 3 2 2 2 12\ndirect\n0.989034 0.000108 0.004691 K\n0.343267 0.500487 0.826549 Al\n0.325557 0.230909 0.418571 Al\n0.657721 0.768453 0.594969 Al\n0.662285 0.499162 0.173476 Fe\n0.003018 0.500536 0.500008 Fe\n0.652637 0.229206 0.748499 Si\n0.329759 0.770321 0.248352 Si\n0.048686 0.310116 0.055409 H\n0.025994 0.691343 0.907940 H\n0.040187 0.403956 0.097096 O\n0.025880 0.597493 0.876210 O\n0.421611 0.171152 0.644394 O\n0.573161 0.181354 0.050864 O\n0.562816 0.815359 0.356342 O\n0.411899 0.830478 0.957792 O\n0.329648 0.403051 0.498194 O\n0.633033 0.391945 0.803638 O\n0.642617 0.596511 0.567597 O\n0.336190 0.607909 0.165813 O\n0.976487 0.181911 0.497667 O\n0.008511 0.818241 0.505930 O\n",
"nsites": 22,
"nelements": 6,
"elements": [
"K",
"Al",
"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Al-Fe-H-K-O-Si",
"density": 3.0577113099553506,
"density_atomic": 0.08406240005646452,
"volume": 261.71034832722654,
"volume_molar": 7.163893436250858,
"formula_full": "K1 Al3 Fe2 Si2 H2 O12",
"formula_reduced": "KAl3Fe2Si2(HO6)2",
"formula_anonymous": "AB2C2D2E3F12",
"energy": -166.34059504,
"energy_per_atom": -7.560936138181819,
"energy_above_hull": null,
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"energy_uncorrected": -153.58459504,
"band_gap": 3.5502,
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"is_magnetic": true,
"total_magnetization": 9.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.957000Z",
"spacegroup": 1
},
{
"id": "mp-1236170",
"created_at": "2022-09-04T14:46:20.424596Z",
"structure_string": "Ba1 Li1 Al3 P2 H2 O14\n1.0\n5.488195 3.360782 -3.561949\n-5.488197 3.360791 3.561955\n0.274865 0.000007 7.532718\nBa Li Al P H O\n1 1 3 2 2 14\ndirect\n0.007154 0.992843 0.006554 Ba\n0.787949 0.212053 0.410548 Li\n0.003143 0.996858 0.507660 Al\n0.473900 0.982997 0.511349 Al\n0.017003 0.526100 0.511350 Al\n0.272178 0.727822 0.877744 P\n0.721958 0.278042 0.105930 P\n0.312511 0.687488 0.331278 H\n0.692114 0.307885 0.666946 H\n0.335812 0.664188 0.108407 O\n0.661466 0.338533 0.877127 O\n0.132365 0.867636 0.775295 O\n0.864860 0.135141 0.230336 O\n0.119708 0.510362 0.785240 O\n0.489638 0.880291 0.785239 O\n0.507625 0.122994 0.209733 O\n0.877005 0.492375 0.209732 O\n0.303601 0.696398 0.455879 O\n0.698580 0.301420 0.539999 O\n0.795583 0.967414 0.612841 O\n0.032587 0.204418 0.612841 O\n0.976562 0.792720 0.403093 O\n0.207280 0.023438 0.403092 O\n",
"nsites": 23,
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"elements": [
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"Li",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-Ba-H-Li-O-P",
"density": 2.995648500457424,
"density_atomic": 0.08085564515188308,
"volume": 284.4575657864792,
"volume_molar": 7.448015223535383,
"formula_full": "Ba1 Li1 Al3 P2 H2 O14",
"formula_reduced": "BaLiAl3P2(HO7)2",
"formula_anonymous": "ABC2D2E3F14",
"energy": -157.51891942,
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"updated_at": "2021-11-28T01:37:28.193000Z",
"spacegroup": 8
},
{
"id": "mp-1197502",
"created_at": "2022-09-04T14:47:26.092737Z",
"structure_string": "Cu2 H72 S16 I4 N18 O24\n1.0\n-6.631618 6.631618 8.381002\n6.631618 -6.631618 8.381002\n6.631618 6.631618 -8.381002\nCu H S I N O\n2 72 16 4 18 24\ndirect\n0.750000 0.250000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.219982 0.778197 0.569497 H\n0.541300 0.471803 0.941785 H\n0.208700 0.650485 0.430503 H\n0.530018 0.599515 0.058215 H\n0.349515 0.780018 0.558215 H\n0.528197 0.469982 0.069497 H\n0.221803 0.791300 0.441785 H\n0.400485 0.458700 0.930503 H\n0.925721 0.515773 0.497277 H\n0.731505 0.734227 0.909949 H\n0.018495 0.428444 0.502723 H\n0.824279 0.821556 0.090051 H\n0.571556 0.074279 0.590051 H\n0.265773 0.175721 0.997277 H\n0.484227 0.981505 0.409949 H\n0.178444 0.268495 0.002723 H\n0.000553 0.497547 0.410775 H\n0.663228 0.752453 0.003006 H\n0.086772 0.589777 0.589225 H\n0.749447 0.660223 0.996994 H\n0.410223 0.999447 0.496994 H\n0.247547 0.250553 0.910775 H\n0.502453 0.913228 0.503006 H\n0.339777 0.336772 0.089225 H\n0.822357 0.577696 0.752722 H\n0.925026 0.672304 0.744661 H\n0.824974 0.069635 0.247278 H\n0.927643 0.180365 0.255339 H\n0.930365 0.177643 0.755339 H\n0.327696 0.072357 0.252722 H\n0.422304 0.175026 0.244661 H\n0.819635 0.074974 0.747278 H\n0.967061 0.690620 0.902428 H\n0.961807 0.559380 0.776440 H\n0.788193 0.064633 0.097572 H\n0.782939 0.185367 0.223560 H\n0.935367 0.032939 0.723560 H\n0.440620 0.217061 0.402428 H\n0.309380 0.211807 0.276440 H\n0.814633 0.038193 0.597572 H\n0.013475 0.055033 0.482788 H\n0.177755 0.194967 0.458442 H\n0.572245 0.530686 0.517212 H\n0.736525 0.719314 0.541558 H\n0.469314 0.986525 0.041558 H\n0.805033 0.263475 0.982788 H\n0.944967 0.427755 0.958442 H\n0.280686 0.822245 0.017212 H\n0.958340 0.892974 0.386724 H\n0.243749 0.357026 0.565365 H\n0.506251 0.571616 0.613276 H\n0.791660 0.678384 0.434635 H\n0.428384 0.041660 0.934635 H\n0.642974 0.208340 0.886724 H\n0.107026 0.493749 0.065365 H\n0.321616 0.756251 0.113276 H\n0.116995 0.976921 0.487226 H\n0.260305 0.273079 0.640074 H\n0.489695 0.629769 0.512774 H\n0.633005 0.620231 0.359926 H\n0.370231 0.883005 0.859926 H\n0.726921 0.366995 0.987226 H\n0.023079 0.510305 0.140074 H\n0.379769 0.739695 0.012774 H\n0.036774 0.973926 0.564818 H\n0.340892 0.276074 0.562848 H\n0.409108 0.471956 0.435182 H\n0.713226 0.778044 0.437152 H\n0.528044 0.963226 0.937152 H\n0.723926 0.286774 0.064818 H\n0.026074 0.590892 0.062848 H\n0.221956 0.659108 0.935182 H\n0.955282 0.249451 0.551647 S\n0.052196 0.000549 0.205830 S\n0.697804 0.403635 0.448353 S\n0.794718 0.846365 0.794170 S\n0.596365 0.044718 0.294170 S\n0.999451 0.205282 0.051647 S\n0.750549 0.302196 0.705830 S\n0.153635 0.947804 0.948353 S\n0.093449 0.370562 0.766612 S\n0.146050 0.879438 0.222886 S\n0.603950 0.326837 0.233388 S\n0.656551 0.923163 0.777114 S\n0.673163 0.906551 0.277114 S\n0.120562 0.343449 0.266612 S\n0.629438 0.396050 0.722886 S\n0.076837 0.853950 0.733388 S\n0.379257 0.125000 0.754257 I\n0.370743 0.625000 0.245743 I\n0.375000 0.620743 0.745743 I\n0.875000 0.629257 0.254257 I\n0.250000 0.750000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.007662 0.507662 0.500000 N\n0.742338 0.742338 0.000000 N\n0.492338 0.992338 0.500000 N\n0.257662 0.257662 0.000000 N\n0.917997 0.625000 0.792997 N\n0.832003 0.125000 0.207003 N\n0.875000 0.082003 0.707003 N\n0.375000 0.167997 0.292997 N\n0.032130 0.976300 0.480929 N\n0.254629 0.273700 0.555830 N\n0.495371 0.551201 0.519071 N\n0.717870 0.698799 0.444170 N\n0.448799 0.967870 0.944170 N\n0.726300 0.282130 0.980929 N\n0.023700 0.504629 0.055830 N\n0.301201 0.745371 0.019071 N\n0.094200 0.501986 0.811864 O\n0.059879 0.748014 0.092214 O\n0.690121 0.282335 0.188136 O\n0.655800 0.967665 0.907786 O\n0.717665 0.905800 0.407786 O\n0.251986 0.344200 0.311864 O\n0.498014 0.309879 0.592214 O\n0.032335 0.940121 0.688136 O\n0.219068 0.365282 0.790977 O\n0.175696 0.884718 0.353787 O\n0.574304 0.428091 0.209023 O\n0.530932 0.821909 0.646213 O\n0.571909 0.780932 0.146213 O\n0.115282 0.469068 0.290977 O\n0.634718 0.425696 0.853787 O\n0.178091 0.824304 0.709023 O\n0.059413 0.324606 0.842177 O\n0.267571 0.925394 0.234807 O\n0.482429 0.217236 0.157823 O\n0.690587 0.032764 0.765193 O\n0.782764 0.940587 0.265193 O\n0.074606 0.309413 0.342177 O\n0.675394 0.517571 0.734807 O\n0.967236 0.732429 0.657823 O\n",
"nsites": 136,
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"elements": [
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"H",
"S",
"I",
"N",
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"formula_full": "Na1 Ca3 Mg1 Fe1 Si4 O14",
"formula_reduced": "NaCa3MgFe(Si2O7)2",
"formula_anonymous": "ABCD3E4F14",
"energy": -183.28289653,
"energy_per_atom": -7.636787355416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.40889653,
"band_gap": 3.132000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.001316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.487000Z",
"spacegroup": 1
},
{
"id": "mp-1177412",
"created_at": "2022-09-04T14:47:59.539417Z",
"structure_string": "Li4 Mn3 Fe2 Sn1 P6 O24\n1.0\n8.591331 0.000000 0.000000\n3.894466 7.740066 0.000000\n3.909790 2.473226 7.371349\nLi Mn Fe Sn P O\n4 3 2 1 6 24\ndirect\n0.255218 0.646241 0.848413 Li\n0.706336 0.354124 0.151686 Li\n0.361114 0.148297 0.706923 Li\n0.147447 0.702838 0.361078 Li\n0.848628 0.850745 0.847028 Mn\n0.652405 0.650552 0.647867 Mn\n0.345739 0.342759 0.345539 Mn\n0.983538 0.996292 0.996214 Fe\n0.510127 0.500736 0.498063 Fe\n0.148249 0.148439 0.153403 Sn\n0.753784 0.055557 0.444904 P\n0.434219 0.749827 0.052401 P\n0.069326 0.450572 0.756882 P\n0.940635 0.559151 0.256387 P\n0.560010 0.252592 0.944066 P\n0.253125 0.943720 0.561855 P\n0.901228 0.499960 0.707608 O\n0.695370 0.902133 0.471217 O\n0.940700 0.739192 0.095180 O\n0.434646 0.695267 0.907886 O\n0.990865 0.395760 0.190490 O\n0.749171 0.568222 0.398028 O\n0.746445 0.101749 0.923277 O\n0.548936 0.409395 0.763234 O\n0.832581 0.016059 0.587202 O\n0.393237 0.749603 0.577169 O\n0.900725 0.091002 0.240565 O\n0.592441 0.817863 0.991987 O\n0.398771 0.179330 0.997641 O\n0.101560 0.925134 0.749164 O\n0.601329 0.247371 0.425684 O\n0.189833 0.991731 0.398181 O\n0.425970 0.597653 0.242716 O\n0.235015 0.902004 0.094656 O\n0.256114 0.425638 0.598524 O\n0.059053 0.587800 0.827381 O\n0.531735 0.318931 0.094003 O\n0.092552 0.246821 0.902580 O\n0.324798 0.091089 0.532378 O\n0.087028 0.524853 0.333540 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P-Sn",
"density": 3.363268469978409,
"density_atomic": 0.0816033339195102,
"volume": 490.1760513786627,
"volume_molar": 7.379772946458247,
"formula_full": "Li4 Mn3 Fe2 Sn1 P6 O24",
"formula_reduced": "Li4Mn3Fe2Sn(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -305.63409883,
"energy_per_atom": -7.6408524707500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.63009883,
"band_gap": 2.0245999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.0182459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.037000Z",
"spacegroup": 1
}
]
}