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{
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"results": [
{
"id": "mp-1186466",
"created_at": "2022-09-04T14:42:48.689991Z",
"structure_string": "Pr1 Nd1 Ir2\n1.0\n0.000000 3.562414 3.562414\n3.562414 0.000000 3.562414\n3.562414 3.562414 0.000000\nPr Nd Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Nd\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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"density": 12.296762230882148,
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"volume": 90.41972092371323,
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"formula_full": "Pr1 Nd1 Ir2",
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{
"id": "mp-567429",
"created_at": "2022-09-04T14:42:48.593639Z",
"structure_string": "Ba6 Fe6 Se14\n1.0\n5.510054 -9.543694 0.000000\n5.510054 9.543694 0.000000\n0.000000 0.000000 7.353359\nBa Fe Se\n6 6 14\ndirect\n0.371854 0.185927 0.504021 Ba\n0.628146 0.814073 0.004021 Ba\n0.185927 0.371854 0.004021 Ba\n0.185927 0.814073 0.004021 Ba\n0.814073 0.628146 0.504021 Ba\n0.814073 0.185927 0.504021 Ba\n0.254865 0.745135 0.488591 Fe\n0.745135 0.490269 0.988591 Fe\n0.254865 0.509731 0.488591 Fe\n0.490269 0.745135 0.488591 Fe\n0.509731 0.254865 0.988591 Fe\n0.745135 0.254865 0.988591 Fe\n0.725434 0.862717 0.576034 Se\n0.454843 0.545157 0.314675 Se\n0.137283 0.862717 0.576034 Se\n0.666667 0.333333 0.247536 Se\n0.333333 0.666667 0.747536 Se\n0.454843 0.909685 0.314675 Se\n0.862717 0.725434 0.076034 Se\n0.545157 0.090315 0.814675 Se\n0.137283 0.274566 0.576034 Se\n0.274566 0.137283 0.076034 Se\n0.909685 0.454843 0.814675 Se\n0.545157 0.454843 0.814675 Se\n0.090315 0.545157 0.314675 Se\n0.862717 0.137283 0.076034 Se\n",
"nsites": 26,
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"elements": [
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"Fe",
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],
"chemical_system": "Ba-Fe-Se",
"density": 4.8621452248034425,
"density_atomic": 0.03361903334135372,
"volume": 773.3714332594511,
"volume_molar": 17.912890887889844,
"formula_full": "Ba6 Fe6 Se14",
"formula_reduced": "Ba3Fe3Se7",
"formula_anonymous": "A3B3C7",
"energy": -145.54056646,
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"updated_at": "2021-11-28T01:35:49.300000Z",
"spacegroup": 186
},
{
"id": "mp-1246110",
"created_at": "2022-09-04T14:42:48.632625Z",
"structure_string": "Ca8 Cr2 N8\n1.0\n5.905025 0.009396 -0.018091\n2.209574 5.608902 -0.057945\n1.600602 2.339630 8.313455\nCa Cr N\n8 2 8\ndirect\n0.786262 0.568729 0.171364 Ca\n0.213738 0.431271 0.828636 Ca\n0.732922 0.217367 0.975277 Ca\n0.267078 0.782633 0.024723 Ca\n0.731758 0.483988 0.572254 Ca\n0.268242 0.516012 0.427746 Ca\n0.226771 0.959902 0.614317 Ca\n0.773229 0.040098 0.385683 Ca\n0.716087 0.847531 0.754287 Cr\n0.283913 0.152469 0.245713 Cr\n0.964617 0.710762 0.611638 N\n0.035383 0.289238 0.388362 N\n0.891624 0.823934 0.915773 N\n0.108376 0.176066 0.084227 N\n0.525776 0.638691 0.802835 N\n0.474224 0.361309 0.197165 N\n0.472642 0.841857 0.350453 N\n0.527358 0.158143 0.649547 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"Cr",
"N"
],
"chemical_system": "Ca-Cr-N",
"density": 3.2283363573515285,
"density_atomic": 0.06520712130320587,
"volume": 276.04346949011904,
"volume_molar": 9.235403495268123,
"formula_full": "Ca8 Cr2 N8",
"formula_reduced": "Ca4CrN4",
"formula_anonymous": "AB4C4",
"energy": -120.39391771,
"energy_per_atom": -6.688550983888889,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:50.296000Z",
"spacegroup": 2
},
{
"id": "mp-1187860",
"created_at": "2022-09-04T14:42:48.637469Z",
"structure_string": "Y2 Mg4\n1.0\n0.000000 4.272595 4.272595\n4.272595 0.000000 4.272595\n4.272595 4.272595 0.000000\nY Mg\n2 4\ndirect\n0.250000 0.250000 0.250000 Y\n0.000000 0.000000 0.000000 Y\n0.625000 0.125000 0.625000 Mg\n0.625000 0.625000 0.625000 Mg\n0.125000 0.625000 0.625000 Mg\n0.625000 0.625000 0.125000 Mg\n",
"nsites": 6,
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"elements": [
"Y",
"Mg"
],
"chemical_system": "Mg-Y",
"density": 2.927700664494002,
"density_atomic": 0.03846325825893085,
"volume": 155.99302481367008,
"volume_molar": 15.6568658834349,
"formula_full": "Y2 Mg4",
"formula_reduced": "YMg2",
"formula_anonymous": "AB2",
"energy": -19.86661181,
"energy_per_atom": -3.311101968333333,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:12.021000Z",
"spacegroup": 227
},
{
"id": "mp-1008635",
"created_at": "2022-09-04T14:42:48.660577Z",
"structure_string": "W1 C1\n1.0\n0.000000 2.354692 2.354692\n2.354692 0.000000 2.354692\n2.354692 2.354692 0.000000\nW C\n1 1\ndirect\n0.000000 0.000000 0.000000 W\n0.250000 0.250000 0.250000 C\n",
"nsites": 2,
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"elements": [
"W",
"C"
],
"chemical_system": "C-W",
"density": 12.454947608219916,
"density_atomic": 0.07659451580315613,
"volume": 26.111530036169885,
"volume_molar": 7.8623654668391465,
"formula_full": "W1 C1",
"formula_reduced": "WC",
"formula_anonymous": "AB",
"energy": -21.08443661,
"energy_per_atom": -10.542218305,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -21.08443661,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0001859,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.073000Z",
"spacegroup": 216
},
{
"id": "mp-1236709",
"created_at": "2022-09-04T14:42:48.677093Z",
"structure_string": "Li1 In4 Hg2 O8\n1.0\n-0.005443 4.860749 4.859744\n4.860749 -0.005443 4.859744\n4.855307 4.855307 0.000000\nLi In Hg O\n1 4 2 8\ndirect\n0.373609 0.373609 0.376391 Li\n0.507501 0.507501 0.977432 In\n0.507953 0.975984 0.508032 In\n0.975984 0.507953 0.508032 In\n0.507501 0.507501 0.507567 In\n0.124857 0.124857 0.125143 Hg\n0.875383 0.875383 0.874617 Hg\n0.268070 0.268070 0.268684 O\n0.692981 0.268564 0.269227 O\n0.733409 0.733409 0.299178 O\n0.733047 0.299661 0.733647 O\n0.268564 0.692981 0.269227 O\n0.268070 0.268070 0.695173 O\n0.299661 0.733047 0.733647 O\n0.733409 0.733409 0.734006 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"In",
"Hg",
"O"
],
"chemical_system": "Hg-In-Li-O",
"density": 7.1976754781433465,
"density_atomic": 0.06531936216818542,
"volume": 229.64094415646224,
"volume_molar": 9.219533933130101,
"formula_full": "Li1 In4 Hg2 O8",
"formula_reduced": "LiIn4(HgO4)2",
"formula_anonymous": "AB2C4D8",
"energy": -73.97776639,
"energy_per_atom": -4.931851092666666,
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"updated_at": "2021-11-28T01:35:51.188000Z",
"spacegroup": 216
},
{
"id": "mp-1216244",
"created_at": "2022-09-04T14:42:48.673151Z",
"structure_string": "Zn2 Fe3 Cu10 Sn5 Se20\n1.0\n-2.880216 5.705014 14.438127\n2.880216 -5.705014 14.438127\n2.880216 5.705014 -14.438127\nZn Fe Cu Sn Se\n2 3 10 5 20\ndirect\n0.700002 0.700002 0.000000 Zn\n0.299998 0.299998 0.000000 Zn\n0.900109 0.900109 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.099891 0.099891 0.000000 Fe\n0.449477 0.198985 0.248719 Cu\n0.249782 0.000000 0.249782 Cu\n0.850323 0.598658 0.249134 Cu\n0.049734 0.801015 0.250493 Cu\n0.650476 0.401342 0.251665 Cu\n0.349524 0.601189 0.750866 Cu\n0.149677 0.398811 0.748335 Cu\n0.750218 0.000000 0.750218 Cu\n0.950266 0.200759 0.751281 Cu\n0.550523 0.799241 0.749507 Cu\n0.599667 0.099667 0.500000 Sn\n0.400333 0.900333 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.199782 0.699782 0.500000 Sn\n0.800218 0.300218 0.500000 Sn\n0.413396 0.778041 0.098746 Se\n0.013888 0.378533 0.099620 Se\n0.611799 0.986124 0.102568 Se\n0.211930 0.586170 0.102434 Se\n0.813161 0.177615 0.098084 Se\n0.516264 0.413830 0.625760 Se\n0.116444 0.013876 0.625675 Se\n0.721087 0.621467 0.635355 Se\n0.320706 0.221959 0.635355 Se\n0.920468 0.822385 0.635546 Se\n0.278913 0.914268 0.900380 Se\n0.883556 0.509231 0.897432 Se\n0.483736 0.109496 0.897566 Se\n0.079532 0.715077 0.901916 Se\n0.679294 0.314650 0.901254 Se\n0.388201 0.490769 0.374325 Se\n0.986113 0.085732 0.364645 Se\n0.586604 0.685350 0.364645 Se\n0.186839 0.284923 0.364454 Se\n0.788070 0.890504 0.374240 Se\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Fe",
"Cu",
"Sn",
"Se"
],
"chemical_system": "Cu-Fe-Se-Sn-Zn",
"density": 5.435964861648719,
"density_atomic": 0.042150950197469575,
"volume": 948.9703034595243,
"volume_molar": 14.287081861232926,
"formula_full": "Zn2 Fe3 Cu10 Sn5 Se20",
"formula_reduced": "Zn2Fe3Cu10(SnSe4)5",
"formula_anonymous": "A2B3C5D10E20",
"energy": -180.53562418,
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"spacegroup": 23
},
{
"id": "mp-778268",
"created_at": "2022-09-04T14:42:48.898990Z",
"structure_string": "Ti3 Cr1 Sb2 P6 O24\n1.0\n7.722968 -4.323596 0.000000\n7.722968 4.323596 0.000000\n5.302463 0.000000 7.086720\nTi Cr Sb P O\n3 1 2 6 24\ndirect\n0.147600 0.147600 0.147600 Ti\n0.351569 0.351569 0.351569 Ti\n0.647477 0.647477 0.647477 Ti\n0.853366 0.853366 0.853366 Cr\n0.999178 0.999178 0.999178 Sb\n0.497909 0.497909 0.497909 Sb\n0.461396 0.749969 0.040789 P\n0.749969 0.040789 0.461396 P\n0.958922 0.541199 0.249883 P\n0.249883 0.958922 0.541199 P\n0.541199 0.249883 0.958922 P\n0.040789 0.461396 0.749969 P\n0.504129 0.302856 0.117507 O\n0.117507 0.504129 0.302856 O\n0.266925 0.916760 0.062541 O\n0.302856 0.117507 0.504129 O\n0.615034 0.799572 0.011711 O\n0.435711 0.580618 0.232924 O\n0.916760 0.062541 0.266925 O\n0.580618 0.232924 0.435711 O\n0.994764 0.382992 0.197458 O\n0.232924 0.435711 0.580618 O\n0.940161 0.733264 0.082828 O\n0.197458 0.994764 0.382992 O\n0.799572 0.011711 0.615034 O\n0.062541 0.266925 0.916760 O\n0.768709 0.562001 0.418190 O\n0.011711 0.615034 0.799572 O\n0.418190 0.768709 0.562001 O\n0.082828 0.940161 0.733264 O\n0.562001 0.418190 0.768709 O\n0.382992 0.197458 0.994764 O\n0.697547 0.882979 0.493559 O\n0.733264 0.082828 0.940161 O\n0.882979 0.493559 0.697547 O\n0.493559 0.697547 0.882979 O\n",
"nsites": 36,
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"P",
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],
"chemical_system": "Cr-O-P-Sb-Ti",
"density": 3.5400720053954218,
"density_atomic": 0.07606728041421311,
"volume": 473.2652436628118,
"volume_molar": 7.916860872647641,
"formula_full": "Ti3 Cr1 Sb2 P6 O24",
"formula_reduced": "Ti3CrSb2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -288.86389328,
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"spacegroup": 146
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{
"id": "mp-1235270",
"created_at": "2022-09-04T14:42:48.913900Z",
"structure_string": "Li1 Fe8 O16\n1.0\n-0.000064 2.957009 -0.000223\n0.317784 -0.000770 10.443278\n10.360086 -0.000259 -0.286087\nLi Fe O\n1 8 16\ndirect\n0.225970 0.974492 0.503353 Li\n0.990217 0.136983 0.331926 Fe\n0.002508 0.641659 0.146774 Fe\n0.497766 0.615715 0.835783 Fe\n0.509691 0.143084 0.666650 Fe\n0.990816 0.811833 0.674680 Fe\n0.002370 0.307031 0.860229 Fe\n0.497576 0.333191 0.171240 Fe\n0.509944 0.806029 0.339936 Fe\n0.996119 0.329626 0.292925 O\n0.998990 0.319947 0.050169 O\n0.007210 0.687313 0.339358 O\n0.004708 0.933759 0.337962 O\n0.493654 0.807834 0.794125 O\n0.495839 0.815157 0.544752 O\n0.503880 0.186399 0.859871 O\n0.501018 0.426846 0.844061 O\n0.996205 0.619209 0.714057 O\n0.999186 0.628884 0.956812 O\n0.007043 0.261811 0.667494 O\n0.004797 0.015463 0.668593 O\n0.493192 0.141228 0.212393 O\n0.495414 0.133843 0.461841 O\n0.503989 0.762335 0.146939 O\n0.501063 0.521828 0.163080 O\n",
"nsites": 25,
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"elements": [
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"Fe",
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"density": 3.6804507953113177,
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"volume": 320.19726942997045,
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"formula_full": "Li1 Fe8 O16",
"formula_reduced": "Li(FeO2)8",
"formula_anonymous": "AB8C16",
"energy": -181.61797331,
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"spacegroup": 3
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{
"id": "mp-28539",
"created_at": "2022-09-04T14:42:48.927593Z",
"structure_string": "Rb6 Mo30 Se34\n1.0\n4.857310 -8.413108 0.000000\n4.857310 8.413108 0.000000\n0.000000 0.000000 21.192149\nRb Mo Se\n6 30 34\ndirect\n0.000000 0.000000 0.362076 Rb\n0.000000 0.000000 0.862076 Rb\n0.000000 0.000000 0.637924 Rb\n0.000000 0.000000 0.137924 Rb\n0.333333 0.666667 0.750000 Rb\n0.666667 0.333333 0.250000 Rb\n0.481669 0.833781 0.250000 Mo\n0.647888 0.481669 0.750000 Mo\n0.833781 0.352112 0.750000 Mo\n0.166219 0.647888 0.250000 Mo\n0.352112 0.518331 0.250000 Mo\n0.518331 0.166219 0.750000 Mo\n0.683820 0.183064 0.856778 Mo\n0.500756 0.683820 0.356778 Mo\n0.183064 0.499244 0.356778 Mo\n0.816936 0.500756 0.856778 Mo\n0.499244 0.316180 0.856778 Mo\n0.316180 0.816936 0.356778 Mo\n0.316180 0.816936 0.143222 Mo\n0.499244 0.316180 0.643222 Mo\n0.816936 0.500756 0.643222 Mo\n0.183064 0.499244 0.143222 Mo\n0.500756 0.683820 0.143222 Mo\n0.683820 0.183064 0.643222 Mo\n0.520219 0.164775 0.965103 Mo\n0.355444 0.520219 0.465103 Mo\n0.164775 0.644556 0.465103 Mo\n0.835225 0.355444 0.965103 Mo\n0.644556 0.479781 0.965103 Mo\n0.479781 0.835225 0.465103 Mo\n0.479781 0.835225 0.034897 Mo\n0.644556 0.479781 0.534897 Mo\n0.835225 0.355444 0.534897 Mo\n0.164775 0.644556 0.034897 Mo\n0.355444 0.520219 0.034897 Mo\n0.520219 0.164775 0.534897 Mo\n0.631200 0.624645 0.857721 Se\n0.706449 0.043763 0.542926 Se\n0.956237 0.662686 0.542926 Se\n0.662686 0.706449 0.042926 Se\n0.662686 0.706449 0.457074 Se\n0.956237 0.662686 0.957074 Se\n0.333333 0.666667 0.939296 Se\n0.666667 0.333333 0.439296 Se\n0.666667 0.333333 0.060704 Se\n0.333333 0.666667 0.560704 Se\n0.294791 0.959723 0.250000 Se\n0.335068 0.294791 0.750000 Se\n0.959723 0.664932 0.750000 Se\n0.040277 0.335068 0.250000 Se\n0.664932 0.705209 0.250000 Se\n0.705209 0.040277 0.750000 Se\n0.624645 0.993445 0.357721 Se\n0.293551 0.956237 0.042926 Se\n0.993445 0.368800 0.857721 Se\n0.706449 0.043763 0.957074 Se\n0.368800 0.375355 0.357721 Se\n0.375355 0.006555 0.857721 Se\n0.375355 0.006555 0.642279 Se\n0.368800 0.375355 0.142279 Se\n0.006555 0.631200 0.142279 Se\n0.993445 0.368800 0.642279 Se\n0.631200 0.624645 0.642279 Se\n0.624645 0.993445 0.142279 Se\n0.337314 0.293551 0.542926 Se\n0.043763 0.337314 0.042926 Se\n0.337314 0.293551 0.957074 Se\n0.043763 0.337314 0.457074 Se\n0.293551 0.956237 0.457074 Se\n0.006555 0.631200 0.357721 Se\n",
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],
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"updated_at": "2021-11-28T01:35:50.688000Z",
"spacegroup": 176
},
{
"id": "mp-1186712",
"created_at": "2022-09-04T14:42:48.670323Z",
"structure_string": "Pr2 Zn1 In1\n1.0\n0.000000 4.030898 4.030898\n4.030898 0.000000 4.030898\n4.030898 4.030898 0.000000\nPr Zn In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 In\n",
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"chemical_system": "In-Pr-Zn",
"density": 5.857272277595887,
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"updated_at": "2021-11-28T01:35:49.619000Z",
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{
"id": "mp-766404",
"created_at": "2022-09-04T14:42:48.673442Z",
"structure_string": "Ba8 Cu8 O19\n1.0\n5.754930 0.000000 0.000000\n-0.009518 9.404863 0.000000\n-0.094950 -0.218594 9.907689\nBa Cu O\n8 8 19\ndirect\n0.984130 0.749715 0.008897 Ba\n0.992647 0.254808 0.003242 Ba\n0.502452 0.501311 0.835225 Ba\n0.990490 0.987474 0.672880 Ba\n0.478919 0.756088 0.506581 Ba\n0.494171 0.250966 0.512073 Ba\n0.000318 0.516861 0.329966 Ba\n0.495462 0.999157 0.162516 Ba\n0.496562 0.135042 0.824360 Cu\n0.490908 0.860403 0.824290 Cu\n0.002689 0.633243 0.658727 Cu\n0.017805 0.363772 0.666629 Cu\n0.989490 0.872240 0.325391 Cu\n0.014118 0.146644 0.303549 Cu\n0.516166 0.365015 0.171134 Cu\n0.503711 0.637402 0.163009 Cu\n0.481271 0.766316 0.984898 O\n0.489598 0.234446 0.985638 O\n0.692253 0.999846 0.903807 O\n0.225203 0.750809 0.759736 O\n0.791224 0.255844 0.741304 O\n0.251739 0.252620 0.747504 O\n0.764395 0.726895 0.745237 O\n0.482988 0.996762 0.674773 O\n0.234757 0.496093 0.590042 O\n0.793234 0.485280 0.595956 O\n0.971238 0.775704 0.485987 O\n0.182271 0.018747 0.410758 O\n0.725166 0.757860 0.260451 O\n0.281882 0.269885 0.264169 O\n0.266671 0.735164 0.248353 O\n0.751701 0.262558 0.272777 O\n0.989150 0.991390 0.163049 O\n0.291506 0.494456 0.102478 O\n0.738212 0.502014 0.095346 O\n",
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}
]
}