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{
"id": "mp-9167",
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"structure_string": "Sr4 C4 N8\n1.0\n4.001494 0.000000 0.000000\n0.000000 5.438244 0.000000\n0.000000 0.000000 12.566052\nSr C N\n4 4 8\ndirect\n0.250000 0.386132 0.630422 Sr\n0.750000 0.613868 0.369578 Sr\n0.750000 0.886132 0.869578 Sr\n0.250000 0.113868 0.130422 Sr\n0.750000 0.884289 0.623033 C\n0.250000 0.384289 0.876967 C\n0.750000 0.615711 0.123033 C\n0.250000 0.115711 0.376967 C\n0.250000 0.316682 0.423343 N\n0.250000 0.183318 0.923343 N\n0.750000 0.683318 0.576657 N\n0.750000 0.816682 0.076657 N\n0.250000 0.918025 0.327533 N\n0.750000 0.081975 0.672467 N\n0.750000 0.418025 0.172467 N\n0.250000 0.581975 0.827533 N\n",
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{
"id": "mp-1233033",
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"structure_string": "Ca1 P4 Br12 O4\n1.0\n5.862001 -0.341711 0.000315\n-0.391815 11.714923 0.026822\n-0.002267 0.025580 11.676384\nCa P Br O\n1 4 12 4\ndirect\n0.419451 0.014264 0.246396 Ca\n0.372112 0.329309 0.246711 P\n0.604126 0.686177 0.745751 P\n0.927988 0.184653 0.744398 P\n0.043804 0.748084 0.244398 P\n0.828317 0.668364 0.596740 Br\n0.910445 0.040538 0.247066 Br\n0.310025 0.827042 0.401822 Br\n0.701127 0.167508 0.894954 Br\n0.172591 0.360444 0.399022 Br\n0.826567 0.666488 0.895354 Br\n0.371119 0.528165 0.745172 Br\n0.698467 0.163746 0.595267 Br\n0.109737 0.029708 0.746737 Br\n0.173351 0.359883 0.093615 Br\n0.310092 0.831039 0.088062 Br\n0.655617 0.461755 0.245923 Br\n0.492547 0.793845 0.745787 O\n0.075461 0.293589 0.742290 O\n0.446032 0.210683 0.247500 O\n0.061444 0.622217 0.243434 O\n",
"nsites": 21,
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"formula_full": "Ca1 P4 Br12 O4",
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"spacegroup": 6
},
{
"id": "mp-19185",
"created_at": "2022-09-04T14:39:08.758622Z",
"structure_string": "Mn6 B4 O12\n1.0\n4.693329 0.000006 0.000001\n0.000007 5.755211 0.000000\n0.000001 0.000000 8.818009\nMn B O\n6 4 12\ndirect\n0.000001 0.000000 0.000025 Mn\n0.499998 0.999996 0.687830 Mn\n0.000000 0.500001 0.188079 Mn\n0.500001 0.500000 0.499982 Mn\n0.000000 0.500001 0.812129 Mn\n0.500000 0.000000 0.311904 Mn\n0.038319 0.243141 0.500023 B\n0.461686 0.743139 0.999984 B\n0.961681 0.756859 0.500022 B\n0.538314 0.256861 0.999984 B\n0.253202 0.318106 0.000022 O\n0.753209 0.181899 0.499981 O\n0.246790 0.818101 0.499980 O\n0.746799 0.681894 0.000022 O\n0.311534 0.787812 0.134559 O\n0.811530 0.712191 0.365455 O\n0.311632 0.787701 0.865445 O\n0.688368 0.212299 0.865446 O\n0.811635 0.712292 0.634557 O\n0.188366 0.287708 0.634557 O\n0.688466 0.212188 0.134559 O\n0.188470 0.287809 0.365455 O\n",
"nsites": 22,
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"elements": [
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"formula_full": "Mn6 B4 O12",
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"energy": -194.66110063,
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"spacegroup": 58
},
{
"id": "mp-703684",
"created_at": "2022-09-04T14:39:09.181628Z",
"structure_string": "Mn2 H24 N4 Cl8 O4\n1.0\n-2.838769 -5.591220 4.219303\n6.266775 0.001661 4.217705\n-3.485366 5.679297 5.185180\nMn H N Cl O\n2 24 4 8 4\ndirect\n0.499639 0.500324 0.500340 Mn\n0.001169 0.000948 0.999644 Mn\n0.426037 0.426158 0.168288 H\n0.926353 0.926257 0.667621 H\n0.074250 0.074042 0.667316 H\n0.574063 0.573898 0.167833 H\n0.926170 0.073993 0.331978 H\n0.425540 0.573646 0.832861 H\n0.573498 0.425946 0.832171 H\n0.074203 0.926235 0.331874 H\n0.086218 0.570491 0.321331 H\n0.587476 0.070024 0.821311 H\n0.429167 0.911862 0.321050 H\n0.928238 0.413211 0.821098 H\n0.070337 0.412393 0.178991 H\n0.571156 0.912476 0.678499 H\n0.587910 0.928200 0.179139 H\n0.086666 0.429281 0.678906 H\n0.570883 0.086289 0.321453 H\n0.070144 0.587493 0.821127 H\n0.911865 0.428731 0.321088 H\n0.413285 0.928031 0.821224 H\n0.413558 0.069962 0.178482 H\n0.912463 0.571242 0.678467 H\n0.928648 0.586850 0.178551 H\n0.429231 0.086729 0.679198 H\n0.500391 0.999089 0.250030 N\n0.999389 0.500350 0.749890 N\n0.999287 0.499587 0.249989 N\n0.500302 0.999329 0.750062 N\n0.241793 0.241194 0.022036 Cl\n0.740330 0.741250 0.521565 Cl\n0.739721 0.259833 0.478043 Cl\n0.241140 0.759595 0.978029 Cl\n0.760034 0.241011 0.977736 Cl\n0.258609 0.741036 0.477940 Cl\n0.259146 0.260250 0.522840 Cl\n0.760782 0.760256 0.022126 Cl\n0.000787 0.000843 0.262693 O\n0.500167 0.500842 0.763244 O\n0.499657 0.500619 0.237202 O\n0.000298 0.000206 0.736737 O\n",
"nsites": 42,
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"elements": [
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],
"chemical_system": "Cl-H-Mn-N-O",
"density": 1.8523185792470251,
"density_atomic": 0.08712919142929615,
"volume": 482.0428069056773,
"volume_molar": 6.911737227455926,
"formula_full": "Mn2 H24 N4 Cl8 O4",
"formula_reduced": "MnH12N2(Cl2O)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -211.64092182,
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"spacegroup": 121
},
{
"id": "mp-557626",
"created_at": "2022-09-04T14:39:07.799526Z",
"structure_string": "Gd8 Ti4 O20\n1.0\n3.770939 0.000000 0.000000\n0.000000 10.563077 0.000000\n0.000000 0.000000 11.417061\nGd Ti O\n8 4 20\ndirect\n0.750000 0.363214 0.443918 Gd\n0.250000 0.636786 0.556082 Gd\n0.750000 0.888075 0.722675 Gd\n0.750000 0.388075 0.777325 Gd\n0.250000 0.111925 0.277325 Gd\n0.250000 0.611925 0.222675 Gd\n0.750000 0.863214 0.056082 Gd\n0.250000 0.136786 0.943918 Gd\n0.250000 0.176912 0.620714 Ti\n0.750000 0.323088 0.120714 Ti\n0.750000 0.823088 0.379286 Ti\n0.250000 0.676912 0.879286 Ti\n0.750000 0.239381 0.270005 O\n0.250000 0.260619 0.770005 O\n0.250000 0.224119 0.459071 O\n0.750000 0.006483 0.895687 O\n0.750000 0.987906 0.344398 O\n0.250000 0.493517 0.395687 O\n0.750000 0.506483 0.604313 O\n0.750000 0.775881 0.540929 O\n0.250000 0.765165 0.382132 O\n0.750000 0.734835 0.882132 O\n0.750000 0.275881 0.959071 O\n0.750000 0.487906 0.155602 O\n0.250000 0.265165 0.117868 O\n0.250000 0.012094 0.655602 O\n0.750000 0.234835 0.617868 O\n0.250000 0.993517 0.104313 O\n0.750000 0.739381 0.229995 O\n0.250000 0.724119 0.040929 O\n0.250000 0.512094 0.844398 O\n0.250000 0.760619 0.729995 O\n",
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"volume": 454.77258283924255,
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"formula_full": "Gd8 Ti4 O20",
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"energy": -365.65820978,
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},
{
"id": "mp-25457",
"created_at": "2022-09-04T14:39:07.472204Z",
"structure_string": "Li8 Fe4 P4 C4 O28\n1.0\n5.092034 -0.000030 0.143230\n0.314691 6.401654 8.547636\n0.314769 -6.401523 8.547535\nLi Fe P C O\n8 4 4 4 28\ndirect\n0.785143 0.400238 0.387664 Li\n0.785145 0.900238 0.887664 Li\n0.214858 0.599763 0.612335 Li\n0.214856 0.099763 0.112335 Li\n0.214851 0.362335 0.849765 Li\n0.214849 0.862336 0.349765 Li\n0.785151 0.637666 0.150234 Li\n0.785153 0.137664 0.650234 Li\n0.786071 0.051643 0.301524 Fe\n0.213931 0.948357 0.698476 Fe\n0.786257 0.551741 0.801414 Fe\n0.213707 0.448264 0.198604 Fe\n0.727364 0.337154 0.087115 P\n0.727389 0.837145 0.587125 P\n0.272634 0.662845 0.912884 P\n0.272612 0.162854 0.412874 P\n0.742878 0.404896 0.654899 C\n0.742899 0.904894 0.154895 C\n0.257125 0.595104 0.345101 C\n0.257103 0.095105 0.845105 C\n0.973860 0.434917 0.684920 O\n0.973859 0.934912 0.184915 O\n0.026141 0.565082 0.315079 O\n0.026142 0.065087 0.815084 O\n0.457883 0.541976 0.291978 O\n0.457903 0.041979 0.791982 O\n0.542119 0.458022 0.708023 O\n0.542099 0.958020 0.208018 O\n0.169072 0.579019 0.829011 O\n0.169076 0.079023 0.329011 O\n0.830930 0.420980 0.170989 O\n0.830926 0.920977 0.670989 O\n0.420620 0.347324 0.097341 O\n0.420627 0.847307 0.597330 O\n0.579380 0.652676 0.902659 O\n0.579374 0.152693 0.402669 O\n0.713886 0.832033 0.082034 O\n0.713894 0.332034 0.582033 O\n0.286115 0.167965 0.917966 O\n0.286106 0.667965 0.417967 O\n0.171984 0.805986 0.863024 O\n0.171990 0.305987 0.363023 O\n0.171887 0.613040 0.055982 O\n0.171891 0.113050 0.555976 O\n0.828114 0.386960 0.944018 O\n0.828109 0.886950 0.444023 O\n0.828017 0.194013 0.136975 O\n0.828011 0.694012 0.636976 O\n",
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},
{
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"structure_string": "Na16 H112 C8 O80\n1.0\n-0.000000 0.000000 7.065866\n14.638410 0.000000 -0.000000\n0.000000 19.429259 0.000000\nNa H C O\n16 112 8 80\ndirect\n0.448015 0.011414 0.228496 Na\n0.551985 0.511414 0.271504 Na\n0.051985 0.988586 0.728496 Na\n0.948015 0.488586 0.771504 Na\n0.551985 0.988586 0.771504 Na\n0.448015 0.488586 0.728496 Na\n0.948015 0.011414 0.271504 Na\n0.051985 0.511414 0.228496 Na\n0.147594 0.948007 0.055321 Na\n0.852406 0.448007 0.444679 Na\n0.352406 0.051993 0.555321 Na\n0.647594 0.551993 0.944679 Na\n0.852406 0.051993 0.944679 Na\n0.147594 0.551993 0.555321 Na\n0.647594 0.948007 0.444679 Na\n0.352406 0.448007 0.055321 Na\n0.509404 0.038151 0.077333 H\n0.490596 0.538151 0.422667 H\n0.990596 0.961849 0.577333 H\n0.009404 0.461849 0.922667 H\n0.490596 0.961849 0.922667 H\n0.509404 0.461849 0.577333 H\n0.009404 0.038151 0.422667 H\n0.990596 0.538151 0.077333 H\n0.509477 0.932065 0.097136 H\n0.490523 0.432065 0.402864 H\n0.990523 0.067935 0.597136 H\n0.009477 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"structure_string": "In40 O60\n1.0\n11.483386 -0.049829 -0.627868\n-0.066072 11.701189 -0.206708\n-0.629939 -0.184232 11.073846\nIn O\n40 60\ndirect\n0.453403 0.922392 0.773193 In\n0.757523 0.757784 0.258609 In\n0.048196 0.613511 0.395554 In\n0.859319 0.263368 0.994008 In\n0.852619 0.619556 0.878079 In\n0.523881 0.790947 0.507036 In\n0.827968 0.434832 0.260139 In\n0.432703 0.215433 0.837441 In\n0.447942 0.407534 0.577835 In\n0.986110 0.861495 0.481860 In\n0.178207 0.022361 0.605663 In\n0.636177 0.601476 0.041416 In\n0.163465 0.247422 0.932911 In\n0.112816 0.153798 0.205858 In\n0.301486 0.611898 0.270497 In\n0.471537 0.109892 0.534495 In\n0.642540 0.986410 0.002162 In\n0.794686 0.599930 0.554261 In\n0.271444 0.683797 0.607967 In\n0.548787 0.654560 0.767568 In\n0.310593 0.703021 0.977721 In\n0.073799 0.782187 0.788148 In\n0.594925 0.278932 0.132051 In\n0.244553 0.885059 0.315109 In\n0.574334 0.544774 0.323869 In\n0.509400 0.866633 0.229044 In\n0.088196 0.469210 0.084341 In\n0.956978 0.805945 0.118363 In\n0.345349 0.303504 0.270933 In\n0.952534 0.116028 0.571430 In\n0.290401 0.984008 0.006299 In\n0.665359 0.286611 0.467192 In\n0.159675 0.460156 0.749079 In\n0.901281 0.351817 0.716217 In\n0.742792 0.873861 0.745747 In\n0.810503 0.113231 0.253710 In\n0.085110 0.327585 0.438592 In\n0.391517 0.445994 0.003279 In\n0.719175 0.980372 0.489233 In\n0.956933 0.981494 0.965575 In\n0.013016 0.155206 0.014204 O\n0.732458 0.165370 0.079347 O\n0.653364 0.461278 0.163640 O\n0.290489 0.358079 0.846529 O\n0.785973 0.998448 0.890707 O\n0.603785 0.823904 0.857230 O\n0.654499 0.834023 0.388684 O\n0.633009 0.461163 0.505598 O\n0.195923 0.642105 0.777162 O\n0.948103 0.765819 0.304504 O\n0.683142 0.561170 0.868035 O\n0.462778 0.608090 0.944965 O\n0.523066 0.337406 0.960816 O\n0.277856 0.122992 0.887849 O\n0.717931 0.940106 0.182196 O\n0.203247 0.003192 0.167213 O\n0.792211 0.280216 0.823162 O\n0.190788 0.306959 0.118951 O\n0.250416 0.425771 0.502960 O\n0.035056 0.632634 0.943081 O\n0.884164 0.528403 0.709906 O\n0.058826 0.661006 0.076070 O\n0.528993 0.066047 0.866339 O\n0.759752 0.593957 0.357638 O\n0.138738 0.844145 0.631410 O\n0.595493 0.949045 0.618912 O\n0.414744 0.467629 0.222935 O\n0.123485 0.966593 0.416895 O\n0.827133 0.242929 0.565220 O\n0.908915 0.416021 0.098088 O\n0.415796 0.550006 0.676414 O\n0.580508 0.697635 0.191816 O\n0.957945 0.691425 0.537100 O\n0.424172 0.776838 0.655522 O\n0.671237 0.710872 0.631309 O\n0.803763 0.690042 0.077477 O\n0.438760 0.207151 0.159019 O\n0.063982 0.321466 0.634870 O\n0.728922 0.281288 0.295133 O\n0.955769 0.454267 0.408990 O\n0.873199 0.019655 0.403802 O\n0.212163 0.719176 0.412124 O\n0.109679 0.928778 0.902199 O\n0.318741 0.769813 0.173535 O\n0.183210 0.518738 0.559251 O\n0.472760 0.957269 0.076514 O\n0.355477 0.032707 0.638760 O\n0.450849 0.641985 0.408448 O\n0.893776 0.780684 0.813331 O\n0.323077 0.848422 0.879917 O\n0.253112 0.548376 0.044604 O\n0.970570 0.214205 0.289878 O\n0.464698 0.287860 0.433449 O\n0.142022 0.518320 0.270593 O\n0.051938 0.387716 0.886237 O\n0.614056 0.113760 0.432385 O\n0.422243 0.916761 0.385999 O\n0.214700 0.225265 0.364580 O\n0.867376 0.945606 0.619027 O\n0.483194 0.251654 0.667703 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"In",
"O"
],
"chemical_system": "In-O",
"density": 6.217980686979476,
"density_atomic": 0.06743685567716853,
"volume": 1482.8686627786542,
"volume_molar": 8.930043815846028,
"formula_full": "In40 O60",
"formula_reduced": "In2O3",
"formula_anonymous": "A2B3",
"energy": -565.41087496,
"energy_per_atom": -5.6541087496,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -537.51087496,
"band_gap": 0.6920999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.701000Z",
"spacegroup": 1
},
{
"id": "mp-1097501",
"created_at": "2022-09-04T14:39:13.697313Z",
"structure_string": "Na1 Cd2 Ag1\n1.0\n-5.851366 6.356006 8.977754\n5.851366 -6.356006 8.977754\n5.851366 6.356006 -8.977754\nNa Cd Ag\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.261983 0.261983 Cd\n0.000000 0.738017 0.738017 Cd\n0.000000 0.500000 0.500000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Cd",
"Ag"
],
"chemical_system": "Ag-Cd-Na",
"density": 0.4422208861550998,
"density_atomic": 0.0029949580008671126,
"volume": 1335.5779943631608,
"volume_molar": 201.07596695033604,
"formula_full": "Na1 Cd2 Ag1",
"formula_reduced": "NaCd2Ag",
"formula_anonymous": "ABC2",
"energy": -3.3574504,
"energy_per_atom": -0.8393626,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.3574504,
"band_gap": 0.6533000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.156000Z",
"spacegroup": 71
}
]
}