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{
"id": "mp-886355",
"created_at": "2022-09-04T14:47:26.389789Z",
"structure_string": "Li5 Mn3 Ni2 O10\n1.0\n5.045549 0.000000 0.000000\n-0.845899 5.075036 0.000000\n-1.764697 -2.670298 7.179740\nLi Mn Ni O\n5 3 2 10\ndirect\n0.348774 0.084481 0.424358 Li\n0.862196 0.751232 0.764637 Li\n0.500000 0.500000 0.500000 Li\n0.137804 0.248768 0.235363 Li\n0.651226 0.915519 0.575642 Li\n0.000000 0.500000 0.000000 Mn\n0.902127 0.109092 0.894249 Mn\n0.097873 0.890908 0.105751 Mn\n0.732463 0.320570 0.683591 Ni\n0.267537 0.679430 0.316409 Ni\n0.295081 0.368070 0.871891 O\n0.450171 0.827062 0.955839 O\n0.039215 0.204105 0.551492 O\n0.799426 0.023411 0.218282 O\n0.126861 0.559192 0.673399 O\n0.873139 0.440808 0.326601 O\n0.200574 0.976589 0.781718 O\n0.960785 0.795895 0.448508 O\n0.549829 0.172938 0.044161 O\n0.704919 0.631930 0.128109 O\n",
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{
"id": "mp-757175",
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"structure_string": "Li3 Mn1 V3 O8\n1.0\n10.389474 -0.045373 -0.031293\n8.698659 5.681721 -0.031396\n13.892578 4.102156 2.498683\nLi Mn V O\n3 1 3 8\ndirect\n0.999999 0.500021 0.499989 Li\n0.500029 0.999980 0.499998 Li\n0.499975 0.499955 0.500050 Li\n0.999944 0.999989 0.000028 Mn\n0.000005 0.500013 0.999990 V\n0.500032 0.000015 0.999975 V\n0.499967 0.499990 0.000033 V\n0.000437 0.000345 0.257517 O\n0.000166 0.525763 0.244153 O\n0.525550 0.000024 0.244409 O\n0.999569 0.999644 0.742500 O\n0.474578 0.474693 0.295162 O\n0.999849 0.474223 0.755841 O\n0.474429 0.999988 0.755595 O\n0.525473 0.525357 0.704763 O\n",
"nsites": 15,
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"elements": [
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"chemical_system": "Li-Mn-O-V",
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"density_atomic": 0.09920964198990537,
"volume": 151.1949816483186,
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"formula_full": "Li3 Mn1 V3 O8",
"formula_reduced": "Li3MnV3O8",
"formula_anonymous": "AB3C3D8",
"energy": -117.46791268,
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"updated_at": "2021-11-28T01:38:13.548000Z",
"spacegroup": 166
},
{
"id": "mp-14469",
"created_at": "2022-09-04T14:47:28.099267Z",
"structure_string": "K4 Hg4 P12 O36\n1.0\n5.727468 0.000000 0.000000\n0.000000 11.450180 0.000000\n0.000000 0.000000 12.732860\nK Hg P O\n4 4 12 36\ndirect\n0.405183 0.882101 0.578898 K\n0.905183 0.617899 0.421102 K\n0.594817 0.382101 0.921102 K\n0.094817 0.117899 0.078898 K\n0.404548 0.518411 0.637089 Hg\n0.904548 0.981589 0.362911 Hg\n0.595452 0.018411 0.862911 Hg\n0.095452 0.481589 0.137089 Hg\n0.104574 0.841044 0.852464 P\n0.604574 0.658956 0.147536 P\n0.895426 0.341044 0.647536 P\n0.395426 0.158956 0.352464 P\n0.923771 0.688362 0.685627 P\n0.423771 0.811638 0.314373 P\n0.076229 0.188362 0.814373 P\n0.576229 0.311638 0.185627 P\n0.117513 0.584670 0.871763 P\n0.617513 0.915330 0.128237 P\n0.882487 0.084670 0.628237 P\n0.382487 0.415330 0.371763 P\n0.973468 0.927405 0.918064 O\n0.473468 0.572595 0.081936 O\n0.026532 0.427405 0.581936 O\n0.526532 0.072595 0.418064 O\n0.344709 0.871399 0.811086 O\n0.844709 0.628601 0.188914 O\n0.655291 0.371399 0.688914 O\n0.155291 0.128601 0.311086 O\n0.694730 0.683788 0.629045 O\n0.194730 0.816212 0.370955 O\n0.305270 0.183788 0.870955 O\n0.805270 0.316212 0.129045 O\n0.143735 0.678650 0.620003 O\n0.643735 0.821350 0.379997 O\n0.856265 0.178650 0.879997 O\n0.356265 0.321350 0.120003 O\n0.937583 0.809089 0.752219 O\n0.437583 0.690911 0.247781 O\n0.062417 0.309089 0.747781 O\n0.562417 0.190911 0.252219 O\n0.382446 0.282311 0.415168 O\n0.882446 0.217689 0.584832 O\n0.617554 0.782311 0.084832 O\n0.117554 0.717689 0.915168 O\n0.578920 0.407605 0.279084 O\n0.078920 0.092395 0.720916 O\n0.421080 0.907605 0.220916 O\n0.921080 0.592395 0.779084 O\n0.484599 0.493519 0.454661 O\n0.984599 0.006481 0.545339 O\n0.515401 0.993519 0.045339 O\n0.015401 0.506481 0.954661 O\n0.151592 0.447229 0.323123 O\n0.651592 0.052771 0.676877 O\n0.848408 0.947229 0.176877 O\n0.348408 0.552771 0.823123 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Hg-K-O-P",
"density": 3.791106561567348,
"density_atomic": 0.06706363317784857,
"volume": 835.0278287412717,
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"formula_full": "K4 Hg4 P12 O36",
"formula_reduced": "KHg(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -382.47120939,
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"updated_at": "2021-11-28T01:38:15.295000Z",
"spacegroup": 19
},
{
"id": "mp-1223063",
"created_at": "2022-09-04T14:47:18.813036Z",
"structure_string": "La2 Ti3 Zn1 O10\n1.0\n-1.920798 1.920798 13.759595\n1.920798 -1.920798 13.759595\n1.920798 1.920798 -13.759595\nLa Ti Zn O\n2 3 1 10\ndirect\n0.579612 0.579612 0.000000 La\n0.420388 0.420388 0.000000 La\n0.844446 0.844446 0.000000 Ti\n0.155554 0.155554 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.250000 0.750000 0.500000 Zn\n0.499881 0.999881 0.500000 O\n0.000119 0.500119 0.500000 O\n0.359413 0.859413 0.500000 O\n0.861212 0.361212 0.500000 O\n0.638788 0.138788 0.500000 O\n0.140587 0.640587 0.500000 O\n0.778905 0.778905 0.000000 O\n0.221095 0.221095 0.000000 O\n0.928938 0.928938 0.000000 O\n0.071062 0.071062 0.000000 O\n",
"nsites": 16,
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"elements": [
"La",
"Ti",
"Zn",
"O"
],
"chemical_system": "La-O-Ti-Zn",
"density": 5.2893232355551065,
"density_atomic": 0.07879360129970832,
"volume": 203.06217428926212,
"volume_molar": 7.6429312287599345,
"formula_full": "La2 Ti3 Zn1 O10",
"formula_reduced": "La2Ti3ZnO10",
"formula_anonymous": "AB2C3D10",
"energy": -139.2360451,
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"updated_at": "2021-11-28T01:38:06.565000Z",
"spacegroup": 119
},
{
"id": "mp-753685",
"created_at": "2022-09-04T14:47:26.430302Z",
"structure_string": "Li4 Mn2 O4 F2\n1.0\n1.495004 -2.589423 0.000000\n1.495004 2.589423 0.000000\n0.000000 0.000000 14.415835\nLi Mn O F\n4 2 4 2\ndirect\n0.333333 0.666667 0.839154 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.666667 0.333333 0.160846 Li\n0.333333 0.666667 0.331180 Mn\n0.666667 0.333333 0.668820 Mn\n0.333333 0.666667 0.590654 O\n0.000000 0.000000 0.745744 O\n0.000000 0.000000 0.254256 O\n0.666667 0.333333 0.409346 O\n0.333333 0.666667 0.080774 F\n0.666667 0.333333 0.919226 F\n",
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"elements": [
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"F"
],
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"density": 3.5651949266928034,
"density_atomic": 0.1075142653433175,
"volume": 111.61309582204065,
"volume_molar": 5.601248114164139,
"formula_full": "Li4 Mn2 O4 F2",
"formula_reduced": "Li2MnO2F",
"formula_anonymous": "ABC2D2",
"energy": -78.66190664999999,
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"spacegroup": 164
},
{
"id": "mp-1111324",
"created_at": "2022-09-04T14:47:27.325583Z",
"structure_string": "Na2 Mn1 Ag1 F6\n1.0\n6.042354 0.000000 0.000000\n3.021177 5.232832 0.000000\n3.021177 1.744277 4.933561\nNa Mn Ag F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Ag\n0.228752 0.771248 0.228752 F\n0.771248 0.771248 0.228752 F\n0.771248 0.228752 0.771248 F\n0.771248 0.228752 0.228752 F\n0.228752 0.771248 0.771248 F\n0.228752 0.228752 0.771248 F\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.435952456694674,
"density_atomic": 0.06410568427629448,
"volume": 155.99240711479123,
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"formula_full": "Na2 Mn1 Ag1 F6",
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"formula_anonymous": "ABC2D6",
"energy": -50.49167018,
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"updated_at": "2021-11-28T01:38:07.856000Z",
"spacegroup": 225
},
{
"id": "mp-1211788",
"created_at": "2022-09-04T14:47:26.686255Z",
"structure_string": "La16 C4 I24 N4\n1.0\n14.323904 0.000000 0.000000\n0.000000 14.323904 0.000000\n0.000000 0.000000 9.810949\nLa C I N\n16 4 24 4\ndirect\n0.590096 0.409904 0.000000 La\n0.409904 0.590096 0.000000 La\n0.909904 0.909904 0.500000 La\n0.090096 0.090096 0.500000 La\n0.152304 0.152304 0.000000 La\n0.847696 0.847696 0.000000 La\n0.652304 0.347696 0.500000 La\n0.347696 0.652304 0.500000 La\n0.411392 0.411392 0.305137 La\n0.588608 0.588608 0.694863 La\n0.588608 0.588608 0.305137 La\n0.911392 0.088608 0.805137 La\n0.911392 0.088608 0.194863 La\n0.411392 0.411392 0.694863 La\n0.088608 0.911392 0.194863 La\n0.088608 0.911392 0.805137 La\n0.035146 0.035146 0.000000 C\n0.964854 0.964854 0.000000 C\n0.535146 0.464854 0.500000 C\n0.464854 0.535146 0.500000 C\n0.780490 0.219510 0.000000 I\n0.219510 0.780490 0.000000 I\n0.719510 0.719510 0.500000 I\n0.280490 0.280490 0.500000 I\n0.327126 0.327126 0.000000 I\n0.672874 0.672874 0.000000 I\n0.827126 0.172874 0.500000 I\n0.172874 0.827126 0.500000 I\n0.262973 0.050336 0.249636 I\n0.737027 0.949664 0.750364 I\n0.737027 0.949664 0.249636 I\n0.550336 0.237027 0.749636 I\n0.762973 0.449664 0.250364 I\n0.262973 0.050336 0.750364 I\n0.449664 0.762973 0.250364 I\n0.237027 0.550336 0.749636 I\n0.449664 0.762973 0.749636 I\n0.237027 0.550336 0.250364 I\n0.550336 0.237027 0.250364 I\n0.762973 0.449664 0.749636 I\n0.050336 0.262973 0.750364 I\n0.949664 0.737027 0.249636 I\n0.949664 0.737027 0.750364 I\n0.050336 0.262973 0.249636 I\n0.000000 0.000000 0.349580 N\n0.000000 0.000000 0.650420 N\n0.500000 0.500000 0.849580 N\n0.500000 0.500000 0.150420 N\n",
"nsites": 48,
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"formula_full": "La16 C4 I24 N4",
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"energy": -267.15860503000005,
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{
"id": "mp-1198842",
"created_at": "2022-09-04T14:47:27.722036Z",
"structure_string": "Cs8 Cu8 P8 S24\n1.0\n13.220733 0.000000 0.000000\n0.000000 9.716953 0.000000\n0.000000 2.948224 10.287412\nCs Cu P S\n8 8 8 24\ndirect\n0.684116 0.888527 0.117829 Cs\n0.184116 0.111473 0.382171 Cs\n0.315884 0.111473 0.882171 Cs\n0.815884 0.888527 0.617829 Cs\n0.650684 0.363043 0.672885 Cs\n0.150684 0.636957 0.827115 Cs\n0.349316 0.636957 0.327115 Cs\n0.849316 0.363043 0.172885 Cs\n0.902401 0.481070 0.544221 Cu\n0.402401 0.518930 0.955779 Cu\n0.097599 0.518930 0.455779 Cu\n0.597599 0.481070 0.044221 Cu\n0.955546 0.952419 0.903760 Cu\n0.455546 0.047581 0.596240 Cu\n0.044454 0.047581 0.096240 Cu\n0.544454 0.952419 0.403760 Cu\n0.036401 0.219140 0.667040 P\n0.536401 0.780860 0.832960 P\n0.963599 0.780860 0.332960 P\n0.463599 0.219140 0.167040 P\n0.041470 0.716681 0.166404 P\n0.541470 0.283319 0.333596 P\n0.958530 0.283319 0.833596 P\n0.458530 0.716681 0.666404 P\n0.071948 0.008036 0.741337 S\n0.571948 0.991964 0.758663 S\n0.928052 0.991964 0.258663 S\n0.428052 0.008036 0.241337 S\n0.935808 0.723912 0.024578 S\n0.435808 0.276088 0.475422 S\n0.064192 0.276088 0.975422 S\n0.564192 0.723912 0.524578 S\n0.846189 0.134956 0.891042 S\n0.346189 0.865044 0.608958 S\n0.153811 0.865044 0.108958 S\n0.653811 0.134956 0.391042 S\n0.930247 0.258177 0.523027 S\n0.430247 0.741823 0.976973 S\n0.069753 0.741823 0.476973 S\n0.569753 0.258177 0.023027 S\n0.907328 0.486528 0.754826 S\n0.407328 0.513472 0.745174 S\n0.092672 0.513472 0.245174 S\n0.592672 0.486528 0.254826 S\n0.164555 0.339622 0.616318 S\n0.664555 0.660378 0.883682 S\n0.835445 0.660378 0.383682 S\n0.335445 0.339622 0.116318 S\n",
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},
{
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{
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"formula_full": "Er1 B1 Pt1 Rh2",
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{
"id": "mp-6192",
"created_at": "2022-09-04T14:47:24.400760Z",
"structure_string": "Ba2 Dy1 Sb1 O6\n1.0\n0.000000 4.261799 4.261799\n4.261799 0.000000 4.261799\n4.261799 4.261799 0.000000\nBa Dy Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Sb\n0.736865 0.736865 0.263135 O\n0.736865 0.263135 0.736865 O\n0.263135 0.736865 0.263135 O\n0.736865 0.263135 0.263135 O\n0.263135 0.263135 0.736865 O\n0.263135 0.736865 0.736865 O\n",
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"formula_full": "Ba2 Dy1 Sb1 O6",
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{
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}