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{
"id": "mp-554592",
"created_at": "2022-09-04T14:42:46.361110Z",
"structure_string": "Cs2 C2 S2 O6 F6\n1.0\n6.242603 0.000000 0.000000\n0.000000 5.584716 0.000000\n0.000000 2.563419 9.660919\nCs C S O F\n2 2 2 6 6\ndirect\n0.489623 0.050113 0.835060 Cs\n0.989623 0.949887 0.164940 Cs\n0.553166 0.349037 0.365601 C\n0.053166 0.650963 0.634399 C\n0.954366 0.592784 0.816453 S\n0.454366 0.407216 0.183547 S\n0.004019 0.823853 0.853549 O\n0.725731 0.548027 0.802749 O\n0.225731 0.451973 0.197251 O\n0.079497 0.377828 0.888734 O\n0.579497 0.622172 0.111266 O\n0.504019 0.176147 0.146451 O\n0.767641 0.300754 0.371965 F\n0.519989 0.549723 0.416118 F\n0.452768 0.152136 0.451295 F\n0.267641 0.699246 0.628035 F\n0.019989 0.450277 0.583882 F\n0.952768 0.847864 0.548705 F\n",
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{
"id": "mp-24052",
"created_at": "2022-09-04T14:39:35.389446Z",
"structure_string": "Ca4 Mg4 Ni4 H16\n1.0\n6.721441 0.000000 0.000000\n0.000000 6.721441 0.000000\n0.000000 0.000000 6.721441\nCa Mg Ni H\n4 4 4 16\ndirect\n0.673470 0.826530 0.173470 Ca\n0.826530 0.173470 0.673470 Ca\n0.173470 0.673470 0.826530 Ca\n0.326530 0.326530 0.326530 Ca\n0.337975 0.162025 0.837975 Mg\n0.162025 0.837975 0.337975 Mg\n0.837975 0.337975 0.162025 Mg\n0.662025 0.662025 0.662025 Mg\n0.952809 0.547191 0.452809 Ni\n0.547191 0.452809 0.952809 Ni\n0.452809 0.952809 0.547191 Ni\n0.047191 0.047191 0.047191 Ni\n0.449868 0.436032 0.737921 H\n0.949868 0.063968 0.262079 H\n0.550132 0.936032 0.762079 H\n0.063968 0.262079 0.949868 H\n0.762079 0.550132 0.936032 H\n0.262079 0.949868 0.063968 H\n0.436032 0.737921 0.449868 H\n0.737921 0.449868 0.436032 H\n0.936032 0.762079 0.550132 H\n0.563968 0.237921 0.050132 H\n0.237921 0.050132 0.563968 H\n0.050132 0.563968 0.237921 H\n0.910304 0.910304 0.910304 H\n0.589696 0.089696 0.410304 H\n0.410304 0.589696 0.089696 H\n0.089696 0.410304 0.589696 H\n",
"nsites": 28,
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"elements": [
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"Mg",
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],
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"density": 2.780323614511511,
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"volume": 303.65970962804926,
"volume_molar": 6.531005409003,
"formula_full": "Ca4 Mg4 Ni4 H16",
"formula_reduced": "CaMgNiH4",
"formula_anonymous": "ABCD4",
"energy": -105.98773225,
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},
{
"id": "mp-766456",
"created_at": "2022-09-04T14:47:14.776764Z",
"structure_string": "Li4 Fe8 P8 O32\n1.0\n5.188699 0.000000 0.000000\n0.000000 10.341407 0.000000\n0.000000 0.000000 13.738418\nLi Fe P O\n4 8 8 32\ndirect\n0.541833 0.212849 0.998243 Li\n0.541833 0.287151 0.498243 Li\n0.458167 0.712849 0.998243 Li\n0.458167 0.787151 0.498243 Li\n0.918762 0.034375 0.497904 Fe\n0.545680 0.215019 0.250795 Fe\n0.545680 0.284981 0.750795 Fe\n0.918762 0.465625 0.997904 Fe\n0.081238 0.534375 0.497904 Fe\n0.454320 0.715019 0.250795 Fe\n0.454320 0.784981 0.750795 Fe\n0.081238 0.965625 0.997904 Fe\n0.435736 0.036289 0.623909 P\n0.046474 0.217565 0.872065 P\n0.046474 0.282435 0.372065 P\n0.435736 0.463711 0.123909 P\n0.564264 0.536289 0.623909 P\n0.953526 0.717565 0.872065 P\n0.953526 0.782435 0.372065 P\n0.564264 0.963711 0.123909 P\n0.145912 0.010157 0.602045 O\n0.486227 0.027568 0.218857 O\n0.415675 0.027381 0.034696 O\n0.998654 0.070633 0.891475 O\n0.496329 0.182994 0.622395 O\n0.925695 0.241583 0.276527 O\n0.906683 0.212391 0.460665 O\n0.339028 0.247587 0.876434 O\n0.339028 0.252413 0.376434 O\n0.906683 0.287609 0.960665 O\n0.925695 0.258417 0.776527 O\n0.496329 0.317006 0.122395 O\n0.998654 0.429367 0.391475 O\n0.415675 0.472619 0.534696 O\n0.486227 0.472432 0.718857 O\n0.145912 0.489843 0.102045 O\n0.854088 0.510157 0.602045 O\n0.513773 0.527568 0.218857 O\n0.584325 0.527381 0.034696 O\n0.001346 0.570633 0.891475 O\n0.503671 0.682994 0.622395 O\n0.074305 0.741583 0.276527 O\n0.093317 0.712391 0.460665 O\n0.660972 0.747587 0.876434 O\n0.660972 0.752413 0.376434 O\n0.093317 0.787609 0.960665 O\n0.074305 0.758417 0.776527 O\n0.503671 0.817006 0.122395 O\n0.001346 0.929367 0.391475 O\n0.584325 0.972619 0.534696 O\n0.513773 0.972432 0.718857 O\n0.854088 0.989843 0.102045 O\n",
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"elements": [
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"O"
],
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"formula_full": "Li4 Fe8 P8 O32",
"formula_reduced": "LiFe2(PO4)2",
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"energy": -400.87858182,
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"updated_at": "2021-11-28T01:38:00.590000Z",
"spacegroup": 29
},
{
"id": "mp-1232355",
"created_at": "2022-09-04T14:42:29.000433Z",
"structure_string": "Ga8 As8\n1.0\n5.522139 7.345024 0.000000\n-5.522139 7.345024 0.000000\n0.000000 3.717966 8.519594\nGa As\n8 8\ndirect\n0.136696 0.136696 0.218540 Ga\n0.475100 0.475100 0.136058 Ga\n0.138480 0.467537 0.479239 Ga\n0.426097 0.707960 0.426702 Ga\n0.467537 0.138480 0.479239 Ga\n0.707960 0.426097 0.426702 Ga\n0.425833 0.425833 0.720069 Ga\n0.715877 0.715877 0.683813 Ga\n0.294857 0.294857 0.305473 As\n0.619094 0.619094 0.202163 As\n0.200412 0.608291 0.626393 As\n0.533024 0.866874 0.516275 As\n0.608291 0.200412 0.626393 As\n0.866874 0.533024 0.516275 As\n0.534201 0.534201 0.860788 As\n0.849669 0.849669 0.775884 As\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "As-Ga",
"density": 2.7803012896995716,
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"volume": 691.1136140894546,
"volume_molar": 26.01239665749384,
"formula_full": "Ga8 As8",
"formula_reduced": "GaAs",
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"energy": -57.09168663,
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"updated_at": "2021-11-28T01:35:54.102000Z",
"spacegroup": 8
},
{
"id": "mp-1233950",
"created_at": "2022-09-04T14:46:28.521574Z",
"structure_string": "K2 Mg1 Fe4 P6 O16 F12\n1.0\n7.037372 0.009173 -2.516258\n-0.629947 7.772979 -1.470931\n0.161768 0.082088 10.794673\nK Mg Fe P O F\n2 1 4 6 16 12\ndirect\n0.782166 0.091996 0.773494 K\n0.229898 0.948309 0.219521 K\n0.633603 0.218898 0.081158 Mg\n0.676022 0.325108 0.364311 Fe\n0.336205 0.673943 0.658396 Fe\n0.480706 0.523197 0.986503 Fe\n0.005642 0.997739 0.508215 Fe\n0.656396 0.730171 0.502291 P\n0.335034 0.278046 0.496429 P\n0.303007 0.058753 0.818902 P\n0.705605 0.915651 0.188628 P\n0.048072 0.595404 0.827918 P\n0.969569 0.393475 0.152679 P\n0.729225 0.572000 0.441617 O\n0.258823 0.444702 0.544488 O\n0.801841 0.885205 0.554729 O\n0.198531 0.118559 0.460900 O\n0.594434 0.075747 0.209420 O\n0.412777 0.908865 0.782380 O\n0.441267 0.212330 0.903431 O\n0.580738 0.758356 0.111535 O\n0.879681 0.899393 0.303880 O\n0.133812 0.100121 0.708436 O\n0.910887 0.319967 0.253256 O\n0.106338 0.657120 0.723111 O\n0.809111 0.382705 0.022297 O\n0.189661 0.545564 0.946417 O\n0.418482 0.278643 0.386120 O\n0.561238 0.711060 0.604725 O\n0.847771 0.192561 0.493934 F\n0.165093 0.797055 0.523370 F\n0.525390 0.414358 0.152850 F\n0.485271 0.571465 0.813131 F\n0.794262 0.980589 0.076984 F\n0.208936 0.005290 0.923583 F\n0.888102 0.446352 0.759833 F\n0.069178 0.577538 0.207568 F\n0.506262 0.246332 0.623811 F\n0.491432 0.785741 0.381236 F\n0.134860 0.293768 0.121775 F\n0.926814 0.734589 0.880489 F\n",
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"elements": [
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],
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"formula_full": "K2 Mg1 Fe4 P6 O16 F12",
"formula_reduced": "K2MgFe4P6(O4F3)4",
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{
"id": "mp-24182",
"created_at": "2022-09-04T14:44:04.823257Z",
"structure_string": "Rb4 Zn2 H24 Se4 O28\n1.0\n12.808541 0.000000 0.000000\n0.000000 6.456038 0.000000\n0.000000 2.393363 9.106209\nRb Zn H Se O\n4 2 24 4 28\ndirect\n0.346348 0.656203 0.133579 Rb\n0.846348 0.343797 0.366421 Rb\n0.653652 0.343797 0.866421 Rb\n0.153652 0.656203 0.633579 Rb\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.638349 0.676378 0.528354 H\n0.138349 0.323622 0.971646 H\n0.361651 0.323622 0.471646 H\n0.861651 0.676378 0.028354 H\n0.557771 0.665824 0.402550 H\n0.057771 0.334176 0.097450 H\n0.404190 0.071438 0.230105 H\n0.904190 0.928562 0.269895 H\n0.595810 0.928562 0.769895 H\n0.095810 0.071438 0.730105 H\n0.372600 0.902801 0.741451 H\n0.872600 0.097199 0.758549 H\n0.627400 0.097199 0.258549 H\n0.127400 0.902801 0.241451 H\n0.409326 0.682025 0.706667 H\n0.909326 0.317975 0.793333 H\n0.590674 0.317975 0.293333 H\n0.090674 0.682025 0.206667 H\n0.816593 0.998866 0.147420 H\n0.316593 0.001134 0.352580 H\n0.942229 0.665824 0.902550 H\n0.442229 0.334176 0.597450 H\n0.683407 0.998866 0.647420 H\n0.183407 0.001134 0.852580 H\n0.140163 0.266968 0.403577 Se\n0.640163 0.733032 0.096423 Se\n0.359837 0.266968 0.903577 Se\n0.859837 0.733032 0.596423 Se\n0.612388 0.167560 0.338625 O\n0.887612 0.167560 0.838625 O\n0.109762 0.972980 0.828780 O\n0.609762 0.027020 0.671220 O\n0.890238 0.027020 0.171220 O\n0.390238 0.972980 0.328780 O\n0.935858 0.706888 0.997212 O\n0.112388 0.832440 0.161375 O\n0.064142 0.293112 0.002788 O\n0.564142 0.706888 0.497212 O\n0.318224 0.033531 0.874142 O\n0.818224 0.966469 0.625858 O\n0.681776 0.966469 0.125858 O\n0.181776 0.033531 0.374142 O\n0.435422 0.400109 0.763826 O\n0.935422 0.599891 0.736174 O\n0.564578 0.599891 0.236174 O\n0.064578 0.400109 0.263826 O\n0.430428 0.224773 0.057498 O\n0.930428 0.775227 0.442502 O\n0.569572 0.775227 0.942502 O\n0.069572 0.224773 0.557498 O\n0.435858 0.293112 0.502788 O\n0.756842 0.577024 0.585764 O\n0.743158 0.577024 0.085764 O\n0.243158 0.422976 0.414236 O\n0.387612 0.832440 0.661375 O\n0.256842 0.422976 0.914236 O\n",
"nsites": 62,
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],
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"formula_full": "Rb4 Zn2 H24 Se4 O28",
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{
"id": "mp-560176",
"created_at": "2022-09-04T14:44:03.366812Z",
"structure_string": "K4 Na2 Al6 F24\n1.0\n7.085746 0.000000 0.000000\n0.000000 7.047901 0.000000\n0.000000 0.029734 9.810262\nK Na Al F\n4 2 6 24\ndirect\n0.250000 0.535432 0.358341 K\n0.250000 0.985610 0.105404 K\n0.750000 0.464568 0.641659 K\n0.750000 0.014390 0.894596 K\n0.750000 0.790960 0.240815 Na\n0.250000 0.209040 0.759185 Na\n0.000000 0.500000 0.000000 Al\n0.250000 0.692161 0.718836 Al\n0.750000 0.307839 0.281164 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.438071 0.787781 0.605438 F\n0.040138 0.866244 0.349093 F\n0.456529 0.262044 0.949161 F\n0.959862 0.133756 0.650907 F\n0.938071 0.212219 0.394562 F\n0.250000 0.526148 0.058137 F\n0.439646 0.581775 0.825733 F\n0.250000 0.079397 0.501723 F\n0.956529 0.737956 0.050839 F\n0.250000 0.480201 0.621044 F\n0.043471 0.262044 0.949161 F\n0.560354 0.418225 0.174267 F\n0.939646 0.418225 0.174267 F\n0.750000 0.473852 0.941863 F\n0.061929 0.787781 0.605438 F\n0.250000 0.895875 0.821765 F\n0.750000 0.104125 0.178235 F\n0.459862 0.866244 0.349093 F\n0.750000 0.519799 0.378956 F\n0.540138 0.133756 0.650907 F\n0.561929 0.212219 0.394562 F\n0.060354 0.581775 0.825733 F\n0.750000 0.920603 0.498277 F\n0.543471 0.737956 0.050839 F\n",
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"formula_full": "K4 Na2 Al6 F24",
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},
{
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"formula_full": "Mn12 P8 O60",
"formula_reduced": "Mn3P2O15",
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"updated_at": "2021-11-28T01:36:37.948000Z",
"spacegroup": 14
},
{
"id": "mp-1147535",
"created_at": "2022-09-04T14:39:59.478821Z",
"structure_string": "Ca2 Cu1 S2 Cl2\n1.0\n5.599773 0.000000 0.000000\n0.000000 5.599773 0.000000\n0.000000 0.000000 5.309586\nCa Cu S Cl\n2 1 2 2\ndirect\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.500000 S\n0.500000 0.000000 0.000000 Cl\n0.000000 0.500000 0.000000 Cl\n",
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],
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"density": 2.7799934527255696,
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"formula_full": "Ca2 Cu1 S2 Cl2",
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{
"id": "mp-850951",
"created_at": "2022-09-04T14:43:51.607558Z",
"structure_string": "Li6 Mn2 V2 P8 O28\n1.0\n-2.721435 6.705571 -0.019667\n-5.068647 -0.094321 8.382103\n5.024323 -0.100901 8.377700\nLi Mn V P O\n6 2 2 8 28\ndirect\n0.337858 0.167222 0.684283 Li\n0.338965 0.666897 0.184583 Li\n0.904763 0.492127 0.669620 Li\n0.904062 0.991280 0.169854 Li\n0.657033 0.440602 0.916503 Li\n0.656628 0.940931 0.415737 Li\n0.729995 0.225443 0.758257 Mn\n0.730137 0.725566 0.258229 Mn\n0.276197 0.006915 0.497540 V\n0.275214 0.506866 0.997962 V\n0.475535 0.659266 0.526609 P\n0.474535 0.159444 0.026385 P\n0.919557 0.819389 0.962251 P\n0.919358 0.319336 0.462479 P\n0.088358 0.709432 0.587949 P\n0.087827 0.208484 0.088199 P\n0.521971 0.775813 0.902655 P\n0.521772 0.275674 0.403318 P\n0.121891 0.070298 0.264674 O\n0.120915 0.570976 0.763827 O\n0.117358 0.203590 0.490613 O\n0.117846 0.703475 0.990919 O\n0.495570 0.669075 0.370712 O\n0.494314 0.170150 0.870106 O\n0.479901 0.818576 0.521935 O\n0.478668 0.318320 0.022728 O\n0.415655 0.936258 0.734548 O\n0.414983 0.436102 0.235477 O\n0.094331 0.870893 0.568845 O\n0.092573 0.370775 0.067518 O\n0.256454 0.643465 0.526724 O\n0.255741 0.142845 0.026738 O\n0.757961 0.732737 0.927477 O\n0.757617 0.232520 0.428308 O\n0.925998 0.817760 0.122055 O\n0.926062 0.318251 0.622109 O\n0.631026 0.510208 0.684953 O\n0.630261 0.010367 0.184496 O\n0.490268 0.793269 0.043823 O\n0.490057 0.292680 0.544735 O\n0.475152 0.626905 0.906990 O\n0.475296 0.126738 0.407273 O\n0.889012 0.221885 0.980792 O\n0.889524 0.724333 0.479012 O\n0.861730 0.489117 0.315077 O\n0.863031 0.989132 0.815121 O\n",
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"formula_full": "Li6 Mn2 V2 P8 O28",
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},
{
"id": "mp-774590",
"created_at": "2022-09-04T14:41:28.095981Z",
"structure_string": "Li3 Ni3 S6 O24\n1.0\n8.363287 0.000000 0.000000\n-4.153963 7.264293 0.000000\n-4.153276 -2.432129 7.602931\nLi Ni S O\n3 3 6 24\ndirect\n0.295153 0.649787 0.935454 Li\n0.061059 0.246786 0.631884 Li\n0.812390 0.566815 0.629093 Li\n0.683045 0.843514 0.537237 Ni\n0.712869 0.354061 0.070041 Ni\n0.302458 0.148649 0.456107 Ni\n0.502198 0.538653 0.748387 S\n0.779986 0.239824 0.745368 S\n0.204549 0.963023 0.743474 S\n0.803268 0.048076 0.253600 S\n0.204342 0.752516 0.251724 S\n0.493386 0.447850 0.251558 S\n0.377817 0.485198 0.090634 O\n0.604939 0.892684 0.094160 O\n0.658205 0.657346 0.695310 O\n0.187434 0.712442 0.082830 O\n0.317333 0.343061 0.605576 O\n0.386733 0.620489 0.758448 O\n0.987526 0.364216 0.751444 O\n0.695291 0.034349 0.695221 O\n0.121170 0.763412 0.752228 O\n0.974138 0.010814 0.292825 O\n0.774010 0.043082 0.407174 O\n0.357739 0.715028 0.389557 O\n0.628094 0.285185 0.607144 O\n0.250370 0.971744 0.599856 O\n0.034384 0.003491 0.697480 O\n0.871769 0.242010 0.233471 O\n0.286923 0.960807 0.299251 O\n0.992932 0.628841 0.235953 O\n0.604577 0.362239 0.235096 O\n0.671122 0.631256 0.404452 O\n0.810623 0.297964 0.915416 O\n0.330434 0.316164 0.295124 O\n0.402236 0.103961 0.912073 O\n0.618696 0.508361 0.914553 O\n",
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],
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"formula_full": "Li3 Ni3 S6 O24",
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},
{
"id": "mp-772558",
"created_at": "2022-09-04T14:47:20.258481Z",
"structure_string": "Na4 Li8 Mn4 P4 C4 O28\n1.0\n6.719402 0.000000 0.000000\n-0.028004 8.665707 0.000000\n-0.006314 -0.255821 10.127062\nNa Li Mn P C O\n4 8 4 4 4 28\ndirect\n0.239552 0.915062 0.376959 Na\n0.998243 0.751630 0.628610 Na\n0.501855 0.748861 0.125105 Na\n0.500383 0.249498 0.374431 Na\n0.254081 0.921493 0.871767 Li\n0.471154 0.726783 0.617293 Li\n0.027616 0.724653 0.111062 Li\n0.524105 0.264760 0.883245 Li\n0.974449 0.264882 0.883067 Li\n0.971770 0.274063 0.389012 Li\n0.743411 0.088084 0.630846 Li\n0.773810 0.090312 0.125256 Li\n0.753389 0.646163 0.886589 Mn\n0.745254 0.639051 0.389891 Mn\n0.243631 0.353455 0.615664 Mn\n0.250539 0.351043 0.106237 Mn\n0.256505 0.592865 0.851631 P\n0.237286 0.583346 0.353717 P\n0.742704 0.405830 0.649304 P\n0.760384 0.406720 0.140972 P\n0.749299 0.962260 0.866751 C\n0.761212 0.956633 0.364218 C\n0.259493 0.050838 0.643824 C\n0.240408 0.041753 0.128248 C\n0.282493 0.903732 0.662649 O\n0.216977 0.895898 0.149137 O\n0.747747 0.920358 0.988431 O\n0.756503 0.920660 0.488487 O\n0.753647 0.859013 0.771057 O\n0.743397 0.848723 0.273239 O\n0.072248 0.690074 0.896197 O\n0.439367 0.686538 0.901826 O\n0.058692 0.681114 0.404519 O\n0.427444 0.672799 0.401003 O\n0.263293 0.580733 0.697200 O\n0.729067 0.573392 0.597388 O\n0.233063 0.574012 0.199224 O\n0.771631 0.574393 0.090116 O\n0.250299 0.424857 0.902732 O\n0.755057 0.418227 0.803818 O\n0.230953 0.416487 0.405519 O\n0.768804 0.417710 0.295293 O\n0.561422 0.304869 0.607757 O\n0.925918 0.315937 0.594324 O\n0.568995 0.318876 0.095648 O\n0.933556 0.303782 0.087046 O\n0.240230 0.144074 0.745573 O\n0.253884 0.139226 0.228243 O\n0.254026 0.106051 0.526196 O\n0.251280 0.092330 0.009003 O\n0.746828 0.107685 0.836037 O\n0.782643 0.098410 0.328643 O\n",
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]
}