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{
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"results": [
{
"id": "mp-753724",
"created_at": "2022-09-04T14:39:37.349151Z",
"structure_string": "Li3 Ni5 O1 F11\n1.0\n5.103266 -0.025348 0.044230\n-2.520434 1.511710 4.639976\n2.626669 -7.418278 4.655127\nLi Ni O F\n3 5 1 11\ndirect\n0.019500 0.533038 0.500516 Li\n0.503676 0.265197 0.258584 Li\n0.528006 0.793253 0.767420 Li\n0.308844 0.747767 0.149085 Ni\n0.982785 0.991827 0.996697 Ni\n0.313333 0.276364 0.647710 Ni\n0.810013 0.014388 0.407154 Ni\n0.778270 0.510487 0.903497 Ni\n0.602673 0.755691 0.957168 O\n0.087547 0.842356 0.348834 F\n0.203970 0.399388 0.299165 F\n0.215757 0.916753 0.789437 F\n0.387151 0.147925 0.043448 F\n0.409583 0.657831 0.539012 F\n0.081453 0.350090 0.851830 F\n0.903855 0.589250 0.104704 F\n0.585475 0.241704 0.452232 F\n0.710410 0.003984 0.206795 F\n0.704372 0.492243 0.698947 F\n0.913090 0.094866 0.602642 F\n",
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"elements": [
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"volume": 211.61536826086405,
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"formula_full": "Li3 Ni5 O1 F11",
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"energy": -108.79510754,
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"updated_at": "2021-11-28T01:34:23.991000Z",
"spacegroup": 1
},
{
"id": "mp-1175484",
"created_at": "2022-09-04T14:45:57.733000Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n6.018412 0.015332 -2.496353\n-2.024727 6.146966 0.361789\n-0.275650 -0.216163 7.832276\nLi Mn Co O\n9 2 5 16\ndirect\n0.870843 0.059700 0.313664 Li\n0.869707 0.563480 0.812945 Li\n0.130290 0.936522 0.687054 Li\n0.129155 0.440299 0.186334 Li\n0.378156 0.812690 0.063958 Li\n0.384255 0.320833 0.573585 Li\n0.621843 0.687311 0.436041 Li\n0.615744 0.179167 0.926414 Li\n0.500001 0.750001 0.749999 Li\n0.000029 0.999172 0.995075 Mn\n0.999974 0.500825 0.504937 Mn\n0.259581 0.872534 0.383295 Co\n0.250417 0.374043 0.875201 Co\n0.500001 0.250001 0.249999 Co\n0.740418 0.627464 0.116707 Co\n0.749582 0.125955 0.624800 Co\n0.715021 0.907010 0.040468 O\n0.702707 0.399137 0.533862 O\n0.945079 0.767075 0.411910 O\n0.956654 0.273446 0.911361 O\n0.174709 0.626968 0.762920 O\n0.190034 0.136611 0.259483 O\n0.445315 0.517182 0.162944 O\n0.450481 0.035298 0.639085 O\n0.043346 0.226553 0.588638 O\n0.054922 0.732924 0.088089 O\n0.297294 0.100864 0.966137 O\n0.284978 0.592991 0.459531 O\n0.554685 0.982820 0.337054 O\n0.549520 0.464704 0.860915 O\n0.825292 0.873034 0.737081 O\n0.809967 0.363391 0.240516 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.2103962857743955,
"density_atomic": 0.11222372434701251,
"volume": 285.14469811259534,
"volume_molar": 5.366192215630487,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.07883841,
"energy_per_atom": -6.5337137003125,
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"band_gap": 0.8507000000000002,
"is_gap_direct": false,
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"updated_at": "2021-11-28T01:37:14.515000Z",
"spacegroup": 2
},
{
"id": "mp-505783",
"created_at": "2022-09-04T14:45:14.521340Z",
"structure_string": "K2 Mo10 O26\n1.0\n3.408034 -4.583038 0.000000\n3.408034 4.583038 0.000000\n0.000000 0.000000 16.949064\nK Mo O\n2 10 26\ndirect\n0.139379 0.860621 0.750000 K\n0.860621 0.139379 0.250000 K\n0.000000 0.000000 0.000000 Mo\n0.000000 0.000000 0.500000 Mo\n0.227895 0.772105 0.137494 Mo\n0.772105 0.227895 0.637494 Mo\n0.772105 0.227895 0.862506 Mo\n0.227895 0.772105 0.362506 Mo\n0.381816 0.618184 0.927876 Mo\n0.618184 0.381816 0.427876 Mo\n0.618184 0.381816 0.072124 Mo\n0.381816 0.618184 0.572124 Mo\n0.184823 0.815177 0.250000 O\n0.815177 0.184823 0.750000 O\n0.507879 0.908959 0.869746 O\n0.492121 0.091041 0.369746 O\n0.908959 0.507879 0.130254 O\n0.091041 0.492121 0.630254 O\n0.492121 0.091041 0.130254 O\n0.507879 0.908959 0.630254 O\n0.091041 0.492121 0.869746 O\n0.908959 0.507879 0.369746 O\n0.692293 0.692293 0.000000 O\n0.307707 0.307707 0.500000 O\n0.307707 0.307707 0.000000 O\n0.692293 0.692293 0.500000 O\n0.223616 0.776384 0.009955 O\n0.776384 0.223616 0.509955 O\n0.776384 0.223616 0.990045 O\n0.223616 0.776384 0.490045 O\n0.572707 0.427293 0.861653 O\n0.427293 0.572707 0.361653 O\n0.427293 0.572707 0.138347 O\n0.572707 0.427293 0.638347 O\n0.008307 0.991693 0.110795 O\n0.991693 0.008307 0.610795 O\n0.991693 0.008307 0.889205 O\n0.008307 0.991693 0.389205 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
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"Mo",
"O"
],
"chemical_system": "K-Mo-O",
"density": 4.558849369783828,
"density_atomic": 0.07177124903824382,
"volume": 529.4599231476581,
"volume_molar": 8.390742589405209,
"formula_full": "K2 Mo10 O26",
"formula_reduced": "KMo5O13",
"formula_anonymous": "AB5C13",
"energy": -314.87013320999995,
"energy_per_atom": -8.286056137105263,
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"updated_at": "2021-11-28T01:36:52.070000Z",
"spacegroup": 63
},
{
"id": "mp-1046770",
"created_at": "2022-09-04T14:41:02.565148Z",
"structure_string": "Sr4 Cr4 Ga2 O14\n1.0\n-2.647042 2.680655 12.372690\n2.647042 -2.680655 12.372690\n2.647042 2.680655 -12.372690\nSr Cr Ga O\n4 4 2 14\ndirect\n0.335805 0.840661 0.488144 Sr\n0.664195 0.152339 0.504856 Sr\n0.852517 0.340661 0.504856 Sr\n0.147483 0.652339 0.488144 Sr\n0.571028 0.569411 0.991839 Cr\n0.922428 0.920811 0.991839 Cr\n0.077572 0.069411 0.998383 Cr\n0.428972 0.420811 0.998383 Cr\n0.680102 0.794554 0.974656 Ga\n0.319898 0.294554 0.114452 Ga\n0.175795 0.169371 0.498965 O\n0.648219 0.154823 0.303042 O\n0.170407 0.669371 0.993576 O\n0.147674 0.160987 0.952706 O\n0.327084 0.323941 0.492845 O\n0.331096 0.823941 0.996857 O\n0.351781 0.654823 0.506605 O\n0.829593 0.823170 0.498965 O\n0.824205 0.323170 0.993576 O\n0.708281 0.660987 0.013313 O\n0.852326 0.805032 0.013313 O\n0.291719 0.305032 0.952706 O\n0.672916 0.165761 0.996857 O\n0.668904 0.665761 0.492845 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Cr",
"Ga",
"O"
],
"chemical_system": "Cr-Ga-O-Sr",
"density": 4.359211849401688,
"density_atomic": 0.06834163466961722,
"volume": 351.176850188363,
"volume_molar": 8.811818431198976,
"formula_full": "Sr4 Cr4 Ga2 O14",
"formula_reduced": "Sr2Cr2GaO7",
"formula_anonymous": "AB2C2D7",
"energy": -176.29469116,
"energy_per_atom": -7.345612131666667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:10.488000Z",
"spacegroup": 46
},
{
"id": "mp-8713",
"created_at": "2022-09-04T14:43:39.767865Z",
"structure_string": "K4 Mn2 S4\n1.0\n-3.151957 3.466816 6.360421\n3.151957 -3.466816 6.360421\n3.151957 3.466816 -6.360421\nK Mn S\n4 2 4\ndirect\n0.193861 0.352844 0.841017 K\n0.488173 0.147156 0.341017 K\n0.806139 0.647156 0.158983 K\n0.511827 0.852844 0.658983 K\n0.000000 0.250000 0.250000 Mn\n0.000000 0.750000 0.750000 Mn\n0.705067 0.397822 0.307244 S\n0.909422 0.102178 0.807244 S\n0.294933 0.602178 0.692756 S\n0.090578 0.897822 0.192756 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Mn",
"S"
],
"chemical_system": "K-Mn-S",
"density": 2.35652156231426,
"density_atomic": 0.03597021797072607,
"volume": 278.00776765207206,
"volume_molar": 16.74201909174153,
"formula_full": "K4 Mn2 S4",
"formula_reduced": "K2MnS2",
"formula_anonymous": "AB2C2",
"energy": -51.05214140999999,
"energy_per_atom": -5.105214140999999,
"energy_above_hull": null,
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"band_gap": 0.9719999999999998,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.012000Z",
"spacegroup": 72
},
{
"id": "mp-1176088",
"created_at": "2022-09-04T14:46:59.384385Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.947507 0.000000 0.000000\n1.142807 9.688756 0.000000\n0.436563 0.732098 10.114491\nLi Mn Co O\n9 2 5 16\ndirect\n0.877089 0.249814 0.813125 Li\n0.111865 0.755263 0.680818 Li\n0.366702 0.248922 0.556396 Li\n0.618045 0.757790 0.440864 Li\n0.881502 0.248750 0.310911 Li\n0.129191 0.751007 0.190717 Li\n0.375695 0.252104 0.064397 Li\n0.636805 0.742734 0.939384 Li\n0.016174 0.990876 0.501490 Li\n0.993801 0.002501 0.002685 Mn\n0.495239 0.998840 0.741705 Mn\n0.249535 0.500415 0.874692 Co\n0.751453 0.496908 0.623090 Co\n0.248870 0.498341 0.375112 Co\n0.507402 0.001564 0.261868 Co\n0.749186 0.504334 0.127038 Co\n0.405988 0.115361 0.901861 O\n0.681681 0.613850 0.785385 O\n0.961320 0.109442 0.665781 O\n0.185874 0.610187 0.528786 O\n0.439840 0.114840 0.388154 O\n0.656187 0.613481 0.284625 O\n0.916912 0.115731 0.156521 O\n0.187879 0.619435 0.033765 O\n0.322167 0.383110 0.714015 O\n0.564243 0.881046 0.607287 O\n0.841623 0.380925 0.464980 O\n0.090038 0.884713 0.335380 O\n0.305905 0.389946 0.220291 O\n0.581225 0.888951 0.101447 O\n0.823597 0.385533 0.968067 O\n0.026967 0.893289 0.839364 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.156438686912832,
"density_atomic": 0.11078554079133969,
"volume": 288.8463582108677,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.95939498,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:48.947000Z",
"spacegroup": 1
},
{
"id": "mp-756727",
"created_at": "2022-09-04T14:41:02.242208Z",
"structure_string": "Li4 Nb1 Co3 O8\n1.0\n5.210228 -2.990564 0.000000\n5.210228 2.990564 0.000000\n3.493706 0.000000 4.887122\nLi Nb Co O\n4 1 3 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.734187 0.734187 0.734187 O\n0.764101 0.240244 0.240244 O\n0.240244 0.240244 0.764101 O\n0.265813 0.265813 0.265813 O\n0.240244 0.764101 0.240244 O\n0.235899 0.759756 0.759756 O\n0.759756 0.759756 0.235899 O\n0.759756 0.235899 0.759756 O\n",
"nsites": 16,
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"elements": [
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"Nb",
"Co",
"O"
],
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"density": 4.6389543578559245,
"density_atomic": 0.10505747940846072,
"volume": 152.29758119164862,
"volume_molar": 5.732234195897727,
"formula_full": "Li4 Nb1 Co3 O8",
"formula_reduced": "Li4NbCo3O8",
"formula_anonymous": "AB3C4D8",
"energy": -111.16806911,
"energy_per_atom": -6.948004319375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:09.041000Z",
"spacegroup": 166
},
{
"id": "mp-1247656",
"created_at": "2022-09-04T14:40:19.130682Z",
"structure_string": "Ca4 Mn3 Al1 O11\n1.0\n0.000000 0.000000 3.782836\n7.646341 0.000000 0.000000\n0.000000 7.646341 0.000000\nCa Mn Al O\n4 3 1 11\ndirect\n0.500000 0.266569 0.266569 Ca\n0.500000 0.266569 0.733431 Ca\n0.500000 0.733431 0.266569 Ca\n0.500000 0.733431 0.733431 Ca\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.238003 0.000000 O\n0.000000 0.250460 0.500000 O\n0.000000 0.761997 0.000000 O\n0.000000 0.749540 0.500000 O\n0.000000 0.000000 0.238003 O\n0.000000 0.000000 0.761997 O\n0.000000 0.500000 0.250460 O\n0.000000 0.500000 0.749540 O\n",
"nsites": 19,
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"elements": [
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"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.9649828226300436,
"density_atomic": 0.08590704157680873,
"volume": 221.16929708273412,
"volume_molar": 7.010066520118328,
"formula_full": "Ca4 Mn3 Al1 O11",
"formula_reduced": "Ca4Mn3AlO11",
"formula_anonymous": "AB3C4D11",
"energy": -143.02904665,
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"spacegroup": 123
},
{
"id": "mp-1174714",
"created_at": "2022-09-04T14:40:03.486564Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.945061 0.000000 0.000000\n1.080478 7.686889 0.000000\n1.365575 1.642477 11.054964\nLi Mn Co O\n8 2 4 14\ndirect\n0.764900 0.359854 0.078487 Li\n0.936512 0.785729 0.344854 Li\n0.068903 0.216030 0.641650 Li\n0.222357 0.640021 0.932225 Li\n0.370046 0.060526 0.214346 Li\n0.498053 0.500606 0.498539 Li\n0.641063 0.930017 0.785744 Li\n0.551262 0.721042 0.147705 Li\n0.002759 0.991518 0.007243 Mn\n0.280640 0.856253 0.571911 Mn\n0.140302 0.440975 0.278727 Co\n0.446104 0.285189 0.855167 Co\n0.708496 0.146039 0.424430 Co\n0.863637 0.569973 0.714306 Co\n0.433938 0.156999 0.029461 O\n0.516814 0.592899 0.319318 O\n0.641148 0.038542 0.599018 O\n0.823972 0.458729 0.885130 O\n0.960228 0.901298 0.167731 O\n0.118615 0.321162 0.447393 O\n0.219296 0.745200 0.744173 O\n0.181051 0.518840 0.123112 O\n0.308931 0.966866 0.401128 O\n0.492896 0.402151 0.683097 O\n0.574870 0.842427 0.968500 O\n0.775013 0.257900 0.258352 O\n0.912149 0.678355 0.546650 O\n0.046046 0.114861 0.831604 O\n",
"nsites": 28,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.147784063618609,
"density_atomic": 0.1118808595441489,
"volume": 250.26622171195442,
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"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
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"spacegroup": 1
},
{
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"formula_full": "Li5 Co3 O8",
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{
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"created_at": "2022-09-04T14:43:09.198414Z",
"structure_string": "Cs6 Li4 Fe2 Mo8 O32\n1.0\n-6.259638 6.259638 6.273947\n6.259638 -6.259638 6.273947\n6.259638 6.259638 -6.273947\nCs Li Fe Mo O\n6 4 2 8 32\ndirect\n0.375000 0.760557 0.885557 Cs\n0.875000 0.489443 0.114443 Cs\n0.239443 0.125000 0.614443 Cs\n0.510557 0.625000 0.385557 Cs\n0.000000 0.000000 0.000000 Cs\n0.750000 0.250000 0.500000 Cs\n0.375000 0.249179 0.374179 Li\n0.875000 0.000821 0.625821 Li\n0.750821 0.125000 0.125821 Li\n0.999179 0.625000 0.874179 Li\n0.500000 0.500000 0.000000 Fe\n0.250000 0.750000 0.500000 Fe\n0.125841 0.377898 0.446588 Mo\n0.931310 0.679253 0.553412 Mo\n0.622102 0.068690 0.747943 Mo\n0.818690 0.872102 0.247943 Mo\n0.320747 0.874159 0.252057 Mo\n0.624159 0.570747 0.752057 Mo\n0.429253 0.181310 0.053412 Mo\n0.127898 0.375841 0.946588 Mo\n0.376511 0.247411 0.190519 O\n0.056892 0.185992 0.809481 O\n0.752589 0.943108 0.129101 O\n0.693108 0.002589 0.629101 O\n0.814008 0.623489 0.870899 O\n0.373489 0.064008 0.370899 O\n0.935992 0.306892 0.309481 O\n0.997411 0.626511 0.690519 O\n0.196521 0.259582 0.378493 O\n0.881089 0.818028 0.621507 O\n0.740418 0.118911 0.936939 O\n0.868911 0.990418 0.436939 O\n0.181972 0.803479 0.063061 O\n0.553479 0.431972 0.563061 O\n0.568028 0.131089 0.121507 O\n0.009582 0.446521 0.878493 O\n0.766773 0.518350 0.392561 O\n0.125789 0.374212 0.607439 O\n0.481650 0.874211 0.248423 O\n0.624211 0.731650 0.748423 O\n0.625788 0.233227 0.751577 O\n0.983227 0.875788 0.251577 O\n0.124212 0.375789 0.107439 O\n0.268350 0.016773 0.892561 O\n0.252034 0.579030 0.504753 O\n0.074277 0.747281 0.495247 O\n0.420970 0.925723 0.673004 O\n0.675723 0.670970 0.173004 O\n0.252719 0.747966 0.326996 O\n0.497966 0.502719 0.826996 O\n0.497281 0.324277 0.995247 O\n0.329030 0.502034 0.004753 O\n",
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"formula_full": "Cs6 Li4 Fe2 Mo8 O32",
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"updated_at": "2021-11-28T01:36:03.525000Z",
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{
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"structure_string": "Li8 Ni6 Bi2 O16\n1.0\n-5.239775 1.609237 -2.581236\n1.742568 -2.657338 -5.196612\n-3.475074 -7.360941 2.599175\nLi Ni Bi O\n8 6 2 16\ndirect\n0.999956 0.001866 0.499998 Li\n0.499883 0.498095 0.999989 Li\n0.252623 0.247663 0.249790 Li\n0.749917 0.750363 0.749276 Li\n0.250132 0.750457 0.250713 Li\n0.747854 0.248271 0.750216 Li\n0.999953 0.502628 0.500103 Li\n0.499961 0.998832 0.000009 Li\n0.500108 0.998528 0.500055 Ni\n0.249657 0.749888 0.750079 Ni\n0.750268 0.749955 0.249924 Ni\n0.999946 0.501730 0.999894 Ni\n0.750966 0.250376 0.250355 Ni\n0.249581 0.249568 0.749640 Ni\n0.999949 0.003209 0.000001 Bi\n0.499941 0.497459 0.499978 Bi\n0.029593 0.518002 0.755660 O\n0.529930 0.982216 0.256492 O\n0.970315 0.518024 0.244340 O\n0.469962 0.982103 0.743528 O\n0.254976 0.750223 0.512510 O\n0.755470 0.252597 0.000497 O\n0.256140 0.247114 0.499919 O\n0.754370 0.750816 0.012975 O\n0.001177 0.001020 0.751429 O\n0.502096 0.498732 0.251353 O\n0.998711 0.000917 0.248559 O\n0.497864 0.498715 0.748633 O\n0.744982 0.750143 0.487496 O\n0.244336 0.252595 0.999476 O\n0.743895 0.247123 0.500101 O\n0.245487 0.750771 0.987010 O\n",
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}