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{
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"results": [
{
"id": "mp-1227956",
"created_at": "2022-09-04T14:46:32.804983Z",
"structure_string": "Ba2 Sr2 La8 Be4 O20\n1.0\n7.441663 0.000000 0.000000\n0.000000 6.784668 0.000000\n0.000000 0.102070 9.874413\nBa Sr La Be O\n2 2 8 4 20\ndirect\n0.979203 0.582483 0.676339 Ba\n0.479203 0.417517 0.323661 Ba\n0.482610 0.082643 0.824860 Sr\n0.982610 0.917357 0.175140 Sr\n0.747279 0.091012 0.523090 La\n0.745109 0.405555 0.021104 La\n0.247279 0.908988 0.476910 La\n0.245109 0.594445 0.978896 La\n0.533647 0.931231 0.169379 La\n0.033647 0.068769 0.830621 La\n0.022648 0.427261 0.324270 La\n0.522648 0.572739 0.675730 La\n0.752254 0.696310 0.398099 Be\n0.746952 0.811335 0.902640 Be\n0.252254 0.303690 0.601901 Be\n0.246952 0.188665 0.097360 Be\n0.754164 0.158173 0.276458 O\n0.730812 0.340610 0.783492 O\n0.254164 0.841827 0.723542 O\n0.230812 0.659390 0.216508 O\n0.759435 0.640806 0.229027 O\n0.744582 0.874708 0.733681 O\n0.259435 0.359194 0.770973 O\n0.244582 0.125292 0.266319 O\n0.060353 0.312091 0.064727 O\n0.440070 0.190160 0.567256 O\n0.560353 0.687909 0.935273 O\n0.940070 0.809840 0.432744 O\n0.938050 0.701429 0.937049 O\n0.563165 0.816913 0.428239 O\n0.438050 0.298571 0.062951 O\n0.063165 0.183087 0.571761 O\n0.747111 0.016788 0.992171 O\n0.752556 0.483825 0.485845 O\n0.247111 0.983212 0.007829 O\n0.252556 0.516175 0.514155 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 6.385587366535824,
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"volume": 498.5513394580525,
"volume_molar": 8.339850950841484,
"formula_full": "Ba2 Sr2 La8 Be4 O20",
"formula_reduced": "BaSrLa4Be2O10",
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"updated_at": "2021-11-28T01:37:34.929000Z",
"spacegroup": 4
},
{
"id": "mp-753858",
"created_at": "2022-09-04T14:46:33.814150Z",
"structure_string": "Ti4 O4 F8\n1.0\n8.935900 0.000000 0.000000\n0.000000 5.227318 0.000000\n0.000000 0.197941 5.700585\nTi O F\n4 4 8\ndirect\n0.467580 0.118980 0.019873 Ti\n0.190034 0.455915 0.293098 Ti\n0.690034 0.544085 0.706902 Ti\n0.967580 0.881020 0.980127 Ti\n0.133179 0.700433 0.079410 O\n0.368828 0.314909 0.227681 O\n0.868828 0.685091 0.772319 O\n0.633179 0.299567 0.920590 O\n0.054532 0.196855 0.271374 F\n0.494792 0.828239 0.192351 F\n0.830852 0.870559 0.209755 F\n0.190651 0.607245 0.568084 F\n0.690651 0.392755 0.431916 F\n0.330852 0.129441 0.790245 F\n0.994792 0.171761 0.807649 F\n0.554532 0.803145 0.728626 F\n",
"nsites": 16,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-O-Ti",
"density": 2.540912938714304,
"density_atomic": 0.0600873894389044,
"volume": 266.278834035026,
"volume_molar": 10.022303874797535,
"formula_full": "Ti4 O4 F8",
"formula_reduced": "TiOF2",
"formula_anonymous": "ABC2",
"energy": -123.70478682,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.453000Z",
"spacegroup": 4
},
{
"id": "mp-1218880",
"created_at": "2022-09-04T14:46:33.718637Z",
"structure_string": "Sr4 Al6 Fe2 O16\n1.0\n9.001220 0.000000 0.000000\n0.000000 5.303454 0.000000\n0.000000 0.587431 8.543347\nSr Al Fe O\n4 6 2 16\ndirect\n0.996588 0.250717 0.514052 Sr\n0.496588 0.749283 0.485948 Sr\n0.986131 0.200562 0.970488 Sr\n0.486131 0.799438 0.029512 Sr\n0.837911 0.726195 0.205008 Al\n0.337911 0.273805 0.794992 Al\n0.671468 0.219869 0.290538 Al\n0.171468 0.780131 0.709462 Al\n0.162694 0.801096 0.324244 Al\n0.662694 0.198904 0.675756 Al\n0.826006 0.710602 0.807156 Fe\n0.326006 0.289398 0.192844 Fe\n0.314058 0.613847 0.267798 O\n0.814058 0.386153 0.732202 O\n0.649676 0.905556 0.789614 O\n0.149676 0.094444 0.210386 O\n0.487243 0.346369 0.663770 O\n0.987243 0.653631 0.336230 O\n0.890525 0.639119 0.015968 O\n0.390525 0.360881 0.984032 O\n0.295110 0.945450 0.826507 O\n0.795110 0.054550 0.173493 O\n0.173474 0.443879 0.734624 O\n0.673474 0.556121 0.265376 O\n0.217255 0.881454 0.513997 O\n0.717255 0.118546 0.486003 O\n0.990760 0.906633 0.734138 O\n0.490760 0.093367 0.265862 O\n",
"nsites": 28,
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"elements": [
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"Al",
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],
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"density": 3.583175120411334,
"density_atomic": 0.0686546254794788,
"volume": 407.83850766718314,
"volume_molar": 8.771646073286128,
"formula_full": "Sr4 Al6 Fe2 O16",
"formula_reduced": "Sr2Al3FeO8",
"formula_anonymous": "AB2C3D8",
"energy": -212.64835204,
"energy_per_atom": -7.594584001428571,
"energy_above_hull": null,
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"energy_uncorrected": -197.14435204,
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"updated_at": "2021-11-28T01:37:36.816000Z",
"spacegroup": 4
},
{
"id": "mp-676950",
"created_at": "2022-09-04T14:46:33.949781Z",
"structure_string": "Be4 Ga8 O16\n1.0\n5.883766 0.000000 0.000000\n0.000000 5.141587 0.000000\n0.000000 0.191442 10.667782\nBe Ga O\n4 8 16\ndirect\n0.769704 0.829503 0.661716 Be\n0.741240 0.827256 0.172586 Be\n0.269704 0.170497 0.338284 Be\n0.241240 0.172744 0.827414 Be\n0.276615 0.682901 0.688448 Ga\n0.494387 0.675604 0.421526 Ga\n0.776615 0.317099 0.311552 Ga\n0.963428 0.834489 0.922349 Ga\n0.994387 0.324396 0.578474 Ga\n0.232919 0.669966 0.176217 Ga\n0.463428 0.165511 0.077651 Ga\n0.732919 0.330034 0.823783 Ga\n0.249564 0.314221 0.696730 O\n0.489871 0.302600 0.407506 O\n0.530438 0.751431 0.588913 O\n0.749564 0.685779 0.303270 O\n0.748049 0.150395 0.171227 O\n0.775163 0.152125 0.670135 O\n0.983483 0.203549 0.908758 O\n0.962181 0.731201 0.089111 O\n0.030438 0.248569 0.411087 O\n0.989871 0.697400 0.592494 O\n0.248049 0.849605 0.828773 O\n0.275163 0.847875 0.329865 O\n0.261519 0.306727 0.192105 O\n0.462181 0.268799 0.910889 O\n0.483483 0.796451 0.091242 O\n0.761519 0.693273 0.807895 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Ga",
"O"
],
"chemical_system": "Be-Ga-O",
"density": 4.372712564888935,
"density_atomic": 0.08676235229275786,
"volume": 322.7206185641556,
"volume_molar": 6.94096068267005,
"formula_full": "Be4 Ga8 O16",
"formula_reduced": "Be(GaO2)2",
"formula_anonymous": "AB2C4",
"energy": -185.36854663,
"energy_per_atom": -6.620305236785714,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.391000Z",
"spacegroup": 4
},
{
"id": "mp-1192172",
"created_at": "2022-09-04T14:46:34.474532Z",
"structure_string": "La6 Ga2 Fe2 S14\n1.0\n5.985044 0.000000 0.000000\n0.000000 10.201267 0.000000\n0.000000 5.066417 8.930579\nLa Ga Fe S\n6 2 2 14\ndirect\n0.219313 0.233873 0.624585 La\n0.219714 0.627824 0.140965 La\n0.220180 0.138936 0.232408 La\n0.719313 0.766127 0.375415 La\n0.719714 0.372176 0.859035 La\n0.720180 0.861064 0.767592 La\n0.137723 0.667013 0.666919 Ga\n0.637723 0.332987 0.333081 Ga\n0.499439 0.000019 0.000087 Fe\n0.999439 0.999981 0.999913 Fe\n0.257721 0.229579 0.911292 S\n0.257171 0.913684 0.857558 S\n0.257663 0.855993 0.232676 S\n0.757721 0.770421 0.088708 S\n0.757171 0.086316 0.142442 S\n0.757663 0.144007 0.767324 S\n0.490067 0.096846 0.482128 S\n0.489999 0.483540 0.419585 S\n0.490796 0.419247 0.097840 S\n0.990067 0.903154 0.517872 S\n0.989999 0.516460 0.580415 S\n0.990796 0.580753 0.902160 S\n0.512845 0.666322 0.667077 S\n0.012845 0.333678 0.332923 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"La",
"Ga",
"Fe",
"S"
],
"chemical_system": "Fe-Ga-La-S",
"density": 4.670095920138691,
"density_atomic": 0.04401595843911971,
"volume": 545.2567852906212,
"volume_molar": 13.681721297355079,
"formula_full": "La6 Ga2 Fe2 S14",
"formula_reduced": "La3GaFeS7",
"formula_anonymous": "ABC3D7",
"energy": -155.24502632,
"energy_per_atom": -6.468542763333333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:35.448000Z",
"spacegroup": 4
},
{
"id": "mp-1193268",
"created_at": "2022-09-04T14:46:34.820839Z",
"structure_string": "Cu6 H4 C4 O16\n1.0\n5.906950 0.000000 0.000000\n0.000000 5.082784 0.000000\n0.000000 0.379894 10.520419\nCu H C O\n6 4 4 16\ndirect\n0.499967 0.997704 0.749751 Cu\n0.999967 0.002296 0.250249 Cu\n0.001966 0.253916 0.665641 Cu\n0.501966 0.746084 0.334359 Cu\n0.998659 0.748427 0.833994 Cu\n0.498659 0.251573 0.166006 Cu\n0.697286 0.176779 0.380280 H\n0.197286 0.823221 0.619720 H\n0.297618 0.815825 0.123543 H\n0.797618 0.184175 0.876457 H\n0.198210 0.331382 0.431756 C\n0.698210 0.668618 0.568244 C\n0.802545 0.669528 0.068833 C\n0.302545 0.330472 0.931167 C\n0.098481 0.107459 0.417189 O\n0.598481 0.892541 0.582811 O\n0.904532 0.892868 0.083187 O\n0.404532 0.107132 0.916813 O\n0.686005 0.068227 0.304697 O\n0.186005 0.931773 0.695303 O\n0.313342 0.924587 0.198693 O\n0.813342 0.075413 0.801307 O\n0.292601 0.450948 0.334793 O\n0.792601 0.549052 0.665207 O\n0.709904 0.547945 0.165767 O\n0.209904 0.452055 0.834233 O\n0.201859 0.431146 0.542632 O\n0.701859 0.568854 0.457368 O\n0.797023 0.571749 0.957338 O\n0.297023 0.428251 0.042662 O\n",
"nsites": 30,
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"elements": [
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"H",
"C",
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],
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"density": 3.6239750270094433,
"density_atomic": 0.09497805439089652,
"volume": 315.8624399330236,
"volume_molar": 6.340560246912377,
"formula_full": "Cu6 H4 C4 O16",
"formula_reduced": "Cu3H2(CO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -194.27816751,
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"spacegroup": 4
},
{
"id": "mp-1042302",
"created_at": "2022-09-04T14:46:37.724449Z",
"structure_string": "Zn2 W4 O14\n1.0\n7.109367 0.000000 0.000000\n0.000000 6.300876 0.000000\n0.000000 2.307299 7.895437\nZn W O\n2 4 14\ndirect\n0.161287 0.113751 0.347024 Zn\n0.661287 0.886249 0.652976 Zn\n0.146693 0.899575 0.786882 W\n0.646693 0.100425 0.213118 W\n0.679812 0.353380 0.778184 W\n0.179812 0.646620 0.221816 W\n0.363378 0.594086 0.366849 O\n0.863378 0.405914 0.633151 O\n0.748688 0.037261 0.425241 O\n0.248688 0.962739 0.574759 O\n0.030643 0.401564 0.272928 O\n0.530643 0.598436 0.727072 O\n0.411910 0.202156 0.227887 O\n0.911910 0.797844 0.772113 O\n0.054729 0.891033 0.242410 O\n0.554729 0.108967 0.757590 O\n0.259957 0.704091 0.988975 O\n0.759957 0.295909 0.011025 O\n0.117846 0.147082 0.838391 O\n0.617846 0.852918 0.161609 O\n",
"nsites": 20,
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"elements": [
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"W",
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],
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"density": 5.11841063847267,
"density_atomic": 0.05654861288191477,
"volume": 353.677994573698,
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"formula_full": "Zn2 W4 O14",
"formula_reduced": "ZnW2O7",
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"energy": -161.46514748,
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"updated_at": "2021-11-28T01:37:43.182000Z",
"spacegroup": 4
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{
"id": "mp-766086",
"created_at": "2022-09-04T14:46:36.006028Z",
"structure_string": "Li4 La8 Ti8 Cr4 O36\n1.0\n5.554516 0.000000 0.000000\n0.000000 5.475945 0.000000\n0.000000 0.007709 23.413971\nLi La Ti Cr O\n4 8 8 4 36\ndirect\n0.418949 0.750151 0.499715 Li\n0.437656 0.758869 0.167737 Li\n0.937656 0.241131 0.832263 Li\n0.918949 0.249849 0.500285 Li\n0.532896 0.758538 0.832487 La\n0.032896 0.241462 0.167513 La\n0.970688 0.255721 0.666561 La\n0.971651 0.256569 0.997687 La\n0.973260 0.255864 0.336047 La\n0.473260 0.744136 0.663953 La\n0.470688 0.744279 0.333439 La\n0.471651 0.743431 0.002313 La\n0.984798 0.753574 0.423676 Ti\n0.984134 0.753460 0.576312 Ti\n0.008859 0.749818 0.910912 Ti\n0.995942 0.750409 0.247210 Ti\n0.484134 0.246540 0.423688 Ti\n0.508859 0.250182 0.089088 Ti\n0.495942 0.249591 0.752790 Ti\n0.484798 0.246426 0.576324 Ti\n0.005165 0.749126 0.750025 Cr\n0.000121 0.749615 0.084488 Cr\n0.500121 0.250385 0.915512 Cr\n0.505165 0.250874 0.249975 Cr\n0.009403 0.645784 0.500015 O\n0.995184 0.658050 0.833415 O\n0.991659 0.682398 0.168435 O\n0.305812 0.961566 0.430921 O\n0.306712 0.957566 0.569967 O\n0.299439 0.960709 0.757181 O\n0.293278 0.954700 0.906654 O\n0.293205 0.968556 0.098914 O\n0.287259 0.963405 0.235777 O\n0.806712 0.042434 0.430033 O\n0.805812 0.038434 0.569079 O\n0.787259 0.036595 0.764223 O\n0.793205 0.031444 0.901086 O\n0.793278 0.045300 0.093346 O\n0.799439 0.039291 0.242819 O\n0.509403 0.354216 0.499985 O\n0.491659 0.317602 0.831565 O\n0.495184 0.341950 0.166585 O\n0.525422 0.180205 0.664483 O\n0.513809 0.178674 0.335672 O\n0.514042 0.180094 0.000196 O\n0.238369 0.467477 0.598259 O\n0.218372 0.467348 0.263160 O\n0.228060 0.479214 0.932158 O\n0.221519 0.461280 0.071294 O\n0.234598 0.471576 0.733209 O\n0.239739 0.473720 0.402366 O\n0.739739 0.526280 0.597634 O\n0.734598 0.528424 0.266791 O\n0.721519 0.538720 0.928706 O\n0.718372 0.532652 0.736840 O\n0.728060 0.520786 0.067842 O\n0.738369 0.532523 0.401741 O\n0.013809 0.821326 0.664328 O\n0.014042 0.819906 0.999804 O\n0.025422 0.819795 0.335517 O\n",
"nsites": 60,
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"elements": [
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"La",
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"Cr",
"O"
],
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"density": 5.3766334126926925,
"density_atomic": 0.08425018723398056,
"volume": 712.1645894194553,
"volume_molar": 7.147925669619277,
"formula_full": "Li4 La8 Ti8 Cr4 O36",
"formula_reduced": "LiLa2Ti2CrO9",
"formula_anonymous": "ABC2D2E9",
"energy": -529.5906625,
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"spacegroup": 4
},
{
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},
{
"id": "mp-1223715",
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"structure_string": "K6 Nd6 Br20\n1.0\n13.608678 0.000000 0.000000\n0.000000 8.344117 0.000000\n0.000000 0.526230 9.153205\nK Nd Br\n6 6 20\ndirect\n0.831993 0.300424 0.749429 K\n0.331993 0.699576 0.250571 K\n0.822121 0.294527 0.245862 K\n0.322121 0.705473 0.754138 K\n0.172944 0.208591 0.757131 K\n0.672944 0.791409 0.242869 K\n0.003957 0.689211 0.997424 Nd\n0.503957 0.310789 0.002576 Nd\n0.005374 0.836280 0.485841 Nd\n0.505374 0.163720 0.514159 Nd\n0.172661 0.195453 0.261280 Nd\n0.672661 0.804547 0.738720 Nd\n0.088136 0.582692 0.294901 Br\n0.588136 0.417308 0.705099 Br\n0.901063 0.915223 0.772162 Br\n0.401063 0.084777 0.227838 Br\n0.903044 0.907931 0.200170 Br\n0.403044 0.092069 0.799830 Br\n0.085188 0.587274 0.713526 Br\n0.585188 0.412726 0.286474 Br\n0.172008 0.927260 0.033263 Br\n0.672008 0.072740 0.966737 Br\n0.811348 0.629108 0.521044 Br\n0.311348 0.370892 0.478956 Br\n0.507844 0.800943 0.516937 Br\n0.007844 0.199057 0.483063 Br\n0.515843 0.689010 0.970045 Br\n0.015843 0.310990 0.029955 Br\n0.289032 0.417607 0.023559 Br\n0.789032 0.582393 0.976441 Br\n0.717444 0.067834 0.505918 Br\n0.217444 0.932166 0.494082 Br\n",
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},
{
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"structure_string": "Li2 P2 W2 C2 O14\n1.0\n6.535484 0.000000 0.000000\n0.000000 5.167073 0.000000\n0.000000 0.695562 8.893352\nLi P W C O\n2 2 2 2 14\ndirect\n0.992953 0.260746 0.212325 Li\n0.492953 0.739254 0.787675 Li\n0.249544 0.714368 0.427073 P\n0.749544 0.285632 0.572927 P\n0.744855 0.792568 0.328509 W\n0.244855 0.207432 0.671491 W\n0.756456 0.717653 0.050252 C\n0.256456 0.282347 0.949748 C\n0.558319 0.184612 0.660774 O\n0.759263 0.951154 0.111909 O\n0.276659 0.474912 0.841212 O\n0.776659 0.525088 0.158788 O\n0.434746 0.775386 0.324667 O\n0.767749 0.159494 0.422253 O\n0.934746 0.224614 0.675333 O\n0.267749 0.840506 0.577747 O\n0.058319 0.815388 0.339226 O\n0.233510 0.413819 0.462481 O\n0.729145 0.691833 0.916277 O\n0.229145 0.308167 0.083723 O\n0.733510 0.586181 0.537519 O\n0.259263 0.048846 0.888091 O\n",
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{
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]
}