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{
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"results": [
{
"id": "mp-1517354",
"created_at": "2022-09-04T14:46:30.400977Z",
"structure_string": "Sr8 Dy4 Nb4 O24\n1.0\n8.379340 0.000000 0.000000\n0.000000 8.379340 0.000000\n0.000000 0.000000 8.379340\nSr Dy Nb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 -0.000000 0.000000 Sr\n0.000000 -0.000000 0.500000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Dy\n0.750000 0.250000 0.250000 Dy\n0.250000 0.750000 0.250000 Dy\n0.250000 0.250000 0.750000 Dy\n0.250000 0.250000 0.250000 Nb\n0.250000 0.750000 0.750000 Nb\n0.750000 0.250000 0.750000 Nb\n0.750000 0.750000 0.250000 Nb\n0.217525 0.289565 0.486451 O\n0.217525 0.710435 0.513549 O\n0.782475 0.289565 0.513549 O\n0.782475 0.710435 0.486451 O\n0.289565 0.486451 0.217525 O\n0.710435 0.513549 0.217525 O\n0.289565 0.513549 0.782475 O\n0.710435 0.486451 0.782475 O\n0.486451 0.217525 0.289565 O\n0.513549 0.217525 0.710435 O\n0.513549 0.782475 0.289565 O\n0.486451 0.782475 0.710435 O\n0.282475 0.210435 0.013549 O\n0.282475 0.789565 0.986451 O\n0.717525 0.210435 0.986451 O\n0.717525 0.789565 0.013549 O\n0.210435 0.013549 0.282475 O\n0.789565 0.986451 0.282475 O\n0.210435 0.986451 0.717525 O\n0.789565 0.013549 0.717525 O\n0.013549 0.282475 0.210435 O\n0.986451 0.282475 0.789565 O\n0.986451 0.717525 0.210435 O\n0.013549 0.717525 0.789565 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Dy",
"Nb",
"O"
],
"chemical_system": "Dy-Nb-O-Sr",
"density": 5.94560133215346,
"density_atomic": 0.06798773190709115,
"volume": 588.3414386386963,
"volume_molar": 8.85768739605783,
"formula_full": "Sr8 Dy4 Nb4 O24",
"formula_reduced": "Sr2DyNbO6",
"formula_anonymous": "ABC2D6",
"energy": -329.30659412,
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"is_stable": null,
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"energy_uncorrected": -312.81859412,
"band_gap": 3.0931,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:37:29.309000Z",
"spacegroup": 201
},
{
"id": "mp-17912",
"created_at": "2022-09-04T14:46:20.182081Z",
"structure_string": "Rb12 Sb4 Se12\n1.0\n10.391944 0.000000 0.000000\n0.000000 10.391944 0.000000\n0.000000 0.000000 10.391944\nRb Sb Se\n12 4 12\ndirect\n0.316057 0.316057 0.316057 Rb\n0.183943 0.683943 0.816057 Rb\n0.816057 0.183943 0.683943 Rb\n0.683943 0.816057 0.183943 Rb\n0.577390 0.577390 0.577390 Rb\n0.922610 0.422610 0.077390 Rb\n0.077390 0.922610 0.422610 Rb\n0.422610 0.077390 0.922610 Rb\n0.810960 0.810960 0.810960 Rb\n0.689040 0.189040 0.310960 Rb\n0.310960 0.689040 0.189040 Rb\n0.189040 0.310960 0.689040 Rb\n0.025403 0.025403 0.025403 Sb\n0.474597 0.974597 0.525403 Sb\n0.525403 0.474597 0.974597 Sb\n0.974597 0.525403 0.474597 Sb\n0.213075 0.598538 0.495766 Se\n0.495766 0.213075 0.598538 Se\n0.598538 0.495766 0.213075 Se\n0.901462 0.504234 0.713075 Se\n0.995766 0.286925 0.401462 Se\n0.401462 0.995766 0.286925 Se\n0.004234 0.786925 0.098538 Se\n0.504234 0.713075 0.901462 Se\n0.098538 0.004234 0.786925 Se\n0.713075 0.901462 0.504234 Se\n0.786925 0.098538 0.004234 Se\n0.286925 0.401462 0.995766 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Sb",
"Se"
],
"chemical_system": "Rb-Sb-Se",
"density": 3.640193400819579,
"density_atomic": 0.024949832715307582,
"volume": 1122.2520134502158,
"volume_molar": 24.136998547109332,
"formula_full": "Rb12 Sb4 Se12",
"formula_reduced": "Rb3SbSe3",
"formula_anonymous": "AB3C3",
"energy": -102.5838947,
"energy_per_atom": -3.663710525,
"energy_above_hull": null,
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"band_gap": 2.3028,
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"updated_at": "2021-11-28T01:37:25.402000Z",
"spacegroup": 198
},
{
"id": "mp-1213057",
"created_at": "2022-09-04T14:46:27.461288Z",
"structure_string": "Dy4 Be4 Si2 O14\n1.0\n7.344271 0.000000 0.000000\n0.000000 7.344271 0.000000\n0.000000 0.000000 4.792255\nDy Be Si O\n4 4 2 14\ndirect\n0.158670 0.341330 0.510404 Dy\n0.841330 0.658670 0.510404 Dy\n0.658670 0.158670 0.489596 Dy\n0.341330 0.841330 0.489596 Dy\n0.636030 0.863970 0.959006 Be\n0.363970 0.136030 0.959006 Be\n0.136030 0.636030 0.040994 Be\n0.863970 0.363970 0.040994 Be\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.184189 O\n0.500000 0.000000 0.815811 O\n0.640487 0.859513 0.291264 O\n0.359513 0.140487 0.291264 O\n0.140487 0.640487 0.708736 O\n0.859513 0.359513 0.708736 O\n0.080909 0.836622 0.199698 O\n0.919091 0.163378 0.199698 O\n0.163378 0.080909 0.800302 O\n0.419091 0.336622 0.800302 O\n0.836622 0.919091 0.800302 O\n0.580909 0.663378 0.800302 O\n0.336622 0.580909 0.199698 O\n0.663378 0.419091 0.199698 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Dy",
"Be",
"Si",
"O"
],
"chemical_system": "Be-Dy-O-Si",
"density": 6.207031018716502,
"density_atomic": 0.09284829542213248,
"volume": 258.48616704145826,
"volume_molar": 6.486000343485561,
"formula_full": "Dy4 Be4 Si2 O14",
"formula_reduced": "Dy2Be2SiO7",
"formula_anonymous": "AB2C2D7",
"energy": -199.56881662,
"energy_per_atom": -8.315367359166666,
"energy_above_hull": null,
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"band_gap": 5.089600000000001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.954000Z",
"spacegroup": 113
},
{
"id": "mp-556390",
"created_at": "2022-09-04T14:46:30.406838Z",
"structure_string": "Rb40 Si24 O68\n1.0\n13.016335 0.000000 0.000000\n0.000000 13.806482 0.000000\n0.000000 0.000000 14.000633\nRb Si O\n40 24 68\ndirect\n0.470130 0.783413 0.859415 Rb\n0.710099 0.711640 0.060901 Rb\n0.149904 0.965093 0.460811 Rb\n0.063909 0.989619 0.774932 Rb\n0.563909 0.510381 0.225068 Rb\n0.850096 0.465093 0.039189 Rb\n0.201887 0.624940 0.707762 Rb\n0.289901 0.288360 0.939099 Rb\n0.563909 0.989619 0.725068 Rb\n0.529870 0.216587 0.140585 Rb\n0.970130 0.716587 0.140585 Rb\n0.470130 0.716587 0.359415 Rb\n0.029870 0.216587 0.359415 Rb\n0.789901 0.288360 0.560901 Rb\n0.298113 0.124940 0.707762 Rb\n0.529870 0.283413 0.640585 Rb\n0.710099 0.788360 0.560901 Rb\n0.649904 0.965093 0.039189 Rb\n0.936091 0.489619 0.725068 Rb\n0.649904 0.534907 0.539189 Rb\n0.063909 0.510381 0.274932 Rb\n0.798113 0.375060 0.292238 Rb\n0.798113 0.124940 0.792238 Rb\n0.298113 0.375060 0.207762 Rb\n0.289901 0.211640 0.439099 Rb\n0.970130 0.783413 0.640585 Rb\n0.789901 0.211640 0.060901 Rb\n0.149904 0.534907 0.960811 Rb\n0.201887 0.875060 0.207762 Rb\n0.210099 0.788360 0.939099 Rb\n0.701887 0.624940 0.792238 Rb\n0.436091 0.489619 0.774932 Rb\n0.701887 0.875060 0.292238 Rb\n0.436091 0.010381 0.274932 Rb\n0.350096 0.465093 0.460811 Rb\n0.210099 0.711640 0.439099 Rb\n0.350096 0.034907 0.960811 Rb\n0.936091 0.010381 0.225068 Rb\n0.850096 0.034907 0.539189 Rb\n0.029870 0.283413 0.859415 Rb\n0.917720 0.909720 0.986990 Si\n0.444730 0.783209 0.113815 Si\n0.555270 0.216791 0.886185 Si\n0.055270 0.216791 0.613815 Si\n0.582280 0.409720 0.986990 Si\n0.717759 0.130930 0.316533 Si\n0.444730 0.716791 0.613815 Si\n0.282241 0.869070 0.683467 Si\n0.082280 0.090280 0.013010 Si\n0.217759 0.369070 0.683467 Si\n0.917720 0.590280 0.486990 Si\n0.055270 0.283209 0.113815 Si\n0.417720 0.909720 0.513010 Si\n0.217759 0.130930 0.183467 Si\n0.944730 0.783209 0.386185 Si\n0.282241 0.630930 0.183467 Si\n0.417720 0.590280 0.013010 Si\n0.082280 0.409720 0.513010 Si\n0.782241 0.630930 0.316533 Si\n0.582280 0.090280 0.486990 Si\n0.717759 0.369070 0.816533 Si\n0.782241 0.869070 0.816533 Si\n0.944730 0.716791 0.886185 Si\n0.555270 0.283209 0.386185 Si\n0.354401 0.887310 0.417723 O\n0.039864 0.674439 0.825169 O\n0.358388 0.730464 0.188147 O\n0.145599 0.387310 0.417723 O\n0.346580 0.943713 0.605893 O\n0.386583 0.641987 0.543822 O\n0.539864 0.674439 0.674831 O\n0.858388 0.769536 0.811853 O\n0.171720 0.657768 0.138397 O\n0.283829 0.578868 0.286908 O\n0.511665 0.184500 0.450160 O\n0.783829 0.921132 0.713092 O\n0.511665 0.315500 0.950160 O\n0.641612 0.230464 0.311853 O\n0.716171 0.421132 0.713092 O\n0.153420 0.056287 0.105893 O\n0.346580 0.556287 0.105893 O\n0.846580 0.943713 0.894107 O\n0.460136 0.325561 0.325169 O\n0.011665 0.315500 0.549840 O\n0.854401 0.612690 0.582277 O\n0.216171 0.078868 0.286908 O\n0.783829 0.578868 0.213092 O\n0.153420 0.443713 0.605893 O\n0.145599 0.112690 0.917723 O\n0.846580 0.556287 0.394107 O\n0.988335 0.684500 0.450160 O\n0.328280 0.157768 0.138397 O\n0.113417 0.141987 0.543822 O\n0.988335 0.815500 0.950160 O\n0.011665 0.184500 0.049840 O\n0.671720 0.842232 0.861603 O\n0.716171 0.078868 0.213092 O\n0.000000 0.000000 0.000000 O\n0.539864 0.825561 0.174831 O\n0.500000 0.000000 0.500000 O\n0.854401 0.887310 0.082277 O\n0.653420 0.056287 0.394107 O\n0.671720 0.657768 0.361603 O\n0.613417 0.358013 0.456178 O\n0.460136 0.174439 0.825169 O\n0.828280 0.342232 0.861603 O\n0.328280 0.342232 0.638397 O\n0.960136 0.325561 0.174831 O\n0.488335 0.684500 0.049840 O\n0.488335 0.815500 0.549840 O\n0.613417 0.141987 0.956178 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.960136 0.174439 0.674831 O\n0.653420 0.443713 0.894107 O\n0.113417 0.358013 0.043822 O\n0.354401 0.612690 0.917723 O\n0.645599 0.112690 0.582277 O\n0.386583 0.858013 0.043822 O\n0.886583 0.858013 0.456178 O\n0.828280 0.157768 0.361603 O\n0.641612 0.269536 0.811853 O\n0.216171 0.421132 0.786908 O\n0.358388 0.769536 0.688147 O\n0.645599 0.387310 0.082277 O\n0.283829 0.921132 0.786908 O\n0.141612 0.230464 0.188147 O\n0.171720 0.842232 0.638397 O\n0.858388 0.730464 0.311853 O\n0.039864 0.825561 0.325169 O\n0.141612 0.269536 0.688147 O\n0.886583 0.641987 0.956178 O\n",
"nsites": 132,
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"elements": [
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"Si",
"O"
],
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"density": 3.419165057138179,
"density_atomic": 0.05246316789709079,
"volume": 2516.0508846687417,
"volume_molar": 11.478797414240674,
"formula_full": "Rb40 Si24 O68",
"formula_reduced": "Rb10Si6O17",
"formula_anonymous": "A6B10C17",
"energy": -862.7092188,
"energy_per_atom": -6.5356759,
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"updated_at": "2021-11-28T01:37:37.688000Z",
"spacegroup": 61
},
{
"id": "mp-1110879",
"created_at": "2022-09-04T14:46:31.428711Z",
"structure_string": "K3 Sc1 Cl6\n1.0\n0.000000 5.462453 5.462453\n5.462453 0.000000 5.462453\n5.462453 5.462453 0.000000\nK Sc Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sc\n0.771830 0.228170 0.228170 Cl\n0.228170 0.228170 0.771830 Cl\n0.228170 0.771830 0.771830 Cl\n0.228170 0.771830 0.228170 Cl\n0.771830 0.228170 0.771830 Cl\n0.771830 0.771830 0.228170 Cl\n",
"nsites": 10,
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"elements": [
"K",
"Sc",
"Cl"
],
"chemical_system": "Cl-K-Sc",
"density": 1.9100780282720655,
"density_atomic": 0.030676574650194494,
"volume": 325.98163628208727,
"volume_molar": 19.631072988658524,
"formula_full": "K3 Sc1 Cl6",
"formula_reduced": "K3ScCl6",
"formula_anonymous": "AB3C6",
"energy": -44.45920112,
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"updated_at": "2021-11-28T01:37:40.663000Z",
"spacegroup": 225
},
{
"id": "mp-1234187",
"created_at": "2022-09-04T14:46:30.256326Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.433422 0.089649 -0.765937\n-1.454547 6.155131 -2.268597\n0.952193 1.260601 11.581072\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.210766 0.794007 0.046001 Sr\n0.768562 0.199474 0.958003 Sr\n0.814427 0.534488 0.256527 Mg\n0.080055 0.460652 0.739711 Zn\n0.074786 0.680080 0.487098 Zn\n0.671100 0.905965 0.634546 Sn\n0.237478 0.135025 0.354501 Sn\n0.329231 0.399998 0.180977 P\n0.666118 0.589922 0.800630 P\n0.719922 0.994479 0.220541 P\n0.222932 0.016348 0.772867 P\n0.860766 0.551863 0.892817 O\n0.546296 0.436992 0.104948 O\n0.706122 0.826702 0.803129 O\n0.022513 0.136776 0.726941 O\n0.399396 0.533010 0.833531 O\n0.177072 0.787959 0.691276 O\n0.819505 0.227024 0.286428 O\n0.205746 0.035818 0.905264 O\n0.238032 0.162561 0.168245 O\n0.684709 0.952978 0.083855 O\n0.099280 0.487643 0.141949 O\n0.439556 0.495812 0.312121 O\n0.729274 0.467451 0.676567 O\n0.470800 0.913381 0.264600 O\n0.916520 0.862018 0.253268 O\n0.484275 0.124536 0.753656 O\n",
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"elements": [
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"Zn",
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],
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"volume": 410.05916590156835,
"volume_molar": 9.146051914768284,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -185.83029032,
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"updated_at": "2021-11-28T01:37:33.896000Z",
"spacegroup": 1
},
{
"id": "mp-1516455",
"created_at": "2022-09-04T14:46:30.229425Z",
"structure_string": "Na1 Ca1 Tb1 Se1 O6\n1.0\n-0.000000 -4.007903 -4.007903\n4.007903 -0.000000 -4.007903\n4.007903 -4.007903 0.000000\nNa Ca Tb Se O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Tb\n-0.000000 -0.000000 -0.000000 Se\n0.774005 0.225995 0.225995 O\n0.225995 0.774005 0.774005 O\n0.774005 0.225995 0.774005 O\n0.225995 0.774005 0.225995 O\n0.774005 0.774005 0.225995 O\n0.225995 0.225995 0.774005 O\n",
"nsites": 10,
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"elements": [
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"Tb",
"Se",
"O"
],
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"density": 5.119207999382628,
"density_atomic": 0.07766375739306042,
"volume": 128.7601879650178,
"volume_molar": 7.754119762093951,
"formula_full": "Na1 Ca1 Tb1 Se1 O6",
"formula_reduced": "NaCaTbSeO6",
"formula_anonymous": "ABCDE6",
"energy": -65.0059768,
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"updated_at": "2021-11-28T01:37:37.916000Z",
"spacegroup": 216
},
{
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{
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"density_atomic": 0.0822065337343234,
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"formula_full": "Ca2 Ni2 P4 O14",
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{
"id": "mp-15797",
"created_at": "2022-09-04T14:46:35.488371Z",
"structure_string": "Li1 Er1 Se2\n1.0\n6.598934 -2.018256 0.000000\n6.598934 2.018256 0.000000\n5.981659 0.000000 3.440792\nLi Er Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Er\n0.249576 0.249576 0.249576 Se\n0.750424 0.750424 0.750424 Se\n",
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"formula_full": "Li1 Er1 Se2",
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{
"id": "mp-1222140",
"created_at": "2022-09-04T14:46:29.645793Z",
"structure_string": "Mg12 Mn4 O16\n1.0\n-4.327114 -0.000019 4.327263\n4.327075 -8.660695 0.000000\n4.327119 0.000022 4.327268\nMg Mn O\n12 4 16\ndirect\n0.249993 0.500001 0.749987 Mg\n0.000012 0.999994 0.500001 Mg\n0.749984 0.500003 0.250002 Mg\n0.499996 0.000002 0.000004 Mg\n0.124983 0.749994 0.875005 Mg\n0.874997 0.250001 0.625014 Mg\n0.625004 0.750004 0.374996 Mg\n0.375003 0.250001 0.124987 Mg\n0.125007 0.750000 0.374988 Mg\n0.875000 0.250003 0.124990 Mg\n0.625002 0.749990 0.875008 Mg\n0.374992 0.249997 0.625008 Mg\n0.500012 0.999989 0.500037 Mn\n0.250062 0.500025 0.249979 Mn\n0.750029 0.500010 0.749995 Mn\n0.999928 0.999992 0.000022 Mn\n0.499981 0.500004 0.499984 O\n0.250014 0.999998 0.250009 O\n0.000008 0.499993 0.000012 O\n0.749993 0.000004 0.749987 O\n0.499990 0.500003 0.000013 O\n0.250014 0.999998 0.749985 O\n0.000016 0.499995 0.499986 O\n0.749990 0.000004 0.250008 O\n0.879443 0.758938 0.620557 O\n0.629437 0.258926 0.370563 O\n0.379432 0.758924 0.120568 O\n0.129439 0.258938 0.870555 O\n0.370565 0.741073 0.629431 O\n0.120553 0.241072 0.379440 O\n0.870562 0.741064 0.129436 O\n0.620560 0.241060 0.879441 O\n",
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{
"id": "mp-752834",
"created_at": "2022-09-04T14:46:27.834992Z",
"structure_string": "Li2 Cr2 C4 O12\n1.0\n-2.043845 0.000289 4.589463\n4.386741 -0.000115 4.925314\n-0.000486 7.832433 0.000241\nLi Cr C O\n2 2 4 12\ndirect\n0.736158 0.617049 0.052383 Li\n0.764263 0.882777 0.552379 Li\n0.505957 0.490201 0.503917 Cr\n0.994003 0.009896 0.003881 Cr\n0.737896 0.136320 0.265083 C\n0.761869 0.363669 0.765125 C\n0.216785 0.646056 0.244789 C\n0.283344 0.853958 0.744814 C\n0.610072 0.103601 0.131544 O\n0.889798 0.396357 0.631565 O\n0.612231 0.180033 0.414150 O\n0.887522 0.319983 0.914162 O\n0.493489 0.387352 0.743027 O\n0.006343 0.112672 0.243007 O\n0.099159 0.622083 0.386752 O\n0.400917 0.878077 0.886771 O\n0.069847 0.704059 0.104343 O\n0.430191 0.796007 0.604339 O\n0.005393 0.898004 0.752885 O\n0.494764 0.601847 0.252802 O\n",
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]
}