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{
"id": "mp-1246046",
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"structure_string": "Mg12 Ga8 N16\n1.0\n5.327141 0.000000 0.000000\n0.000000 10.350954 0.000000\n0.000000 0.000000 8.290882\nMg Ga N\n12 8 16\ndirect\n0.664363 0.171194 0.390994 Mg\n0.835637 0.828806 0.390994 Mg\n0.664363 0.328806 0.109006 Mg\n0.835637 0.671194 0.109006 Mg\n0.335637 0.828806 0.609006 Mg\n0.164363 0.171194 0.609006 Mg\n0.335637 0.671194 0.890994 Mg\n0.164363 0.328806 0.890994 Mg\n0.750000 0.500000 0.446099 Mg\n0.750000 0.000000 0.053901 Mg\n0.250000 0.500000 0.553901 Mg\n0.250000 0.000000 0.946099 Mg\n0.750000 0.500000 0.791575 Ga\n0.750000 0.000000 0.708425 Ga\n0.250000 0.500000 0.208425 Ga\n0.250000 0.000000 0.291575 Ga\n0.710628 0.250000 0.750000 Ga\n0.789372 0.750000 0.750000 Ga\n0.289372 0.750000 0.250000 Ga\n0.210628 0.250000 0.250000 Ga\n0.970613 0.379851 0.653563 N\n0.529387 0.620149 0.653563 N\n0.970613 0.120149 0.846437 N\n0.529387 0.879851 0.846437 N\n0.029387 0.620149 0.346437 N\n0.470613 0.379851 0.346437 N\n0.029387 0.879851 0.153563 N\n0.470613 0.120149 0.153563 N\n0.537396 0.369109 0.883585 N\n0.962604 0.630891 0.883585 N\n0.537396 0.130891 0.616415 N\n0.962604 0.869109 0.616415 N\n0.462604 0.630891 0.116415 N\n0.037396 0.369109 0.116415 N\n0.462604 0.869109 0.383585 N\n0.037396 0.130891 0.383585 N\n",
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{
"id": "mp-1111833",
"created_at": "2022-09-04T14:39:15.790716Z",
"structure_string": "Cs2 Li1 Y1 Br6\n1.0\n0.000000 5.607722 5.607722\n5.607722 0.000000 5.607722\n5.607722 5.607722 0.000000\nCs Li Y Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Y\n0.749853 0.250147 0.250147 Br\n0.250147 0.250147 0.749853 Br\n0.250147 0.749853 0.749853 Br\n0.250147 0.749853 0.250147 Br\n0.749853 0.250147 0.749853 Br\n0.749853 0.749853 0.250147 Br\n",
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"formula_full": "Cs2 Li1 Y1 Br6",
"formula_reduced": "Cs2LiYBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "mp-625447",
"created_at": "2022-09-04T14:39:15.799911Z",
"structure_string": "Pr2 H6 O6\n1.0\n3.249131 -5.627660 0.000000\n3.249131 5.627660 0.000000\n0.000000 0.000000 3.795755\nPr H O\n2 6 6\ndirect\n0.333333 0.666667 0.250000 Pr\n0.666667 0.333333 0.750000 Pr\n0.862378 0.724692 0.250000 H\n0.862314 0.137622 0.250000 H\n0.275308 0.137686 0.250000 H\n0.137622 0.275308 0.750000 H\n0.137686 0.862378 0.750000 H\n0.724692 0.862314 0.750000 H\n0.917333 0.610137 0.250000 O\n0.692804 0.082667 0.250000 O\n0.389863 0.307196 0.250000 O\n0.082667 0.389863 0.750000 O\n0.307196 0.917333 0.750000 O\n0.610137 0.692804 0.750000 O\n",
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"elements": [
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"density": 4.591958645427395,
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"volume": 138.81079499355224,
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"formula_full": "Pr2 H6 O6",
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{
"id": "mp-1203697",
"created_at": "2022-09-04T14:39:15.802188Z",
"structure_string": "Cu4 As28 P4 S28 Cl4\n1.0\n13.713168 0.000000 0.000000\n0.000000 9.694321 0.000000\n0.000000 1.523660 13.980643\nCu As P S Cl\n4 28 4 28 4\ndirect\n0.669574 0.626521 0.289491 Cu\n0.169574 0.373479 0.210509 Cu\n0.330426 0.373479 0.710509 Cu\n0.830426 0.626521 0.789491 Cu\n0.438563 0.075816 0.173028 As\n0.938563 0.924184 0.326972 As\n0.561437 0.924184 0.826972 As\n0.061437 0.075816 0.673028 As\n0.387590 0.024406 0.345525 As\n0.887590 0.975594 0.154475 As\n0.612410 0.975594 0.654475 As\n0.112410 0.024406 0.845525 As\n0.537112 0.168712 0.302242 As\n0.037112 0.831288 0.197758 As\n0.462888 0.831288 0.697758 As\n0.962888 0.168712 0.802242 As\n0.611057 0.598162 0.009604 As\n0.111057 0.401838 0.490396 As\n0.388943 0.401838 0.990396 As\n0.888943 0.598162 0.509604 As\n0.669695 0.384852 0.925394 As\n0.169695 0.615148 0.574606 As\n0.330305 0.615148 0.074606 As\n0.830305 0.384852 0.425394 As\n0.748944 0.360207 0.164628 As\n0.248944 0.639793 0.335372 As\n0.251056 0.639793 0.835372 As\n0.751056 0.360207 0.664628 As\n0.857995 0.533779 0.056957 As\n0.357995 0.466221 0.443043 As\n0.142005 0.466221 0.943043 As\n0.642005 0.533779 0.556957 As\n0.584222 0.823104 0.290623 P\n0.084222 0.176896 0.209377 P\n0.415778 0.176896 0.709377 P\n0.915778 0.823104 0.790623 P\n0.524869 0.880761 0.154890 S\n0.024869 0.119239 0.345110 S\n0.475131 0.119239 0.845110 S\n0.975131 0.880761 0.654890 S\n0.461978 0.815927 0.382281 S\n0.961978 0.184073 0.117719 S\n0.538022 0.184073 0.617719 S\n0.038022 0.815927 0.882281 S\n0.654755 0.003879 0.324701 S\n0.154755 0.996121 0.175299 S\n0.345245 0.996121 0.675299 S\n0.845245 0.003879 0.824701 S\n0.612837 0.495820 0.165046 S\n0.112837 0.504180 0.334954 S\n0.387163 0.504180 0.834954 S\n0.887163 0.495820 0.665046 S\n0.753044 0.709779 0.019550 S\n0.253044 0.290221 0.480450 S\n0.246956 0.290221 0.980450 S\n0.746956 0.709779 0.519550 S\n0.832370 0.442192 0.913500 S\n0.332370 0.557808 0.586500 S\n0.167630 0.557808 0.086500 S\n0.667630 0.442192 0.413500 S\n0.691819 0.228083 0.054328 S\n0.191819 0.771917 0.445672 S\n0.308181 0.771917 0.945672 S\n0.808181 0.228083 0.554328 S\n0.840733 0.648412 0.264182 Cl\n0.340733 0.351588 0.235818 Cl\n0.159267 0.351588 0.735818 Cl\n0.659267 0.648412 0.764182 Cl\n",
"nsites": 68,
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"elements": [
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],
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"volume": 1858.5846185397834,
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"formula_full": "Cu4 As28 P4 S28 Cl4",
"formula_reduced": "CuAs7PS7Cl",
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"energy": -321.90712629,
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{
"id": "mp-560717",
"created_at": "2022-09-04T14:39:09.496019Z",
"structure_string": "Ag12 C6 O18\n1.0\n4.690893 -8.124864 0.000000\n4.690893 8.124864 0.000000\n0.000000 0.000000 6.542503\nAg C O\n12 6 18\ndirect\n0.025048 0.677680 0.498336 Ag\n0.974952 0.652632 0.998336 Ag\n0.322320 0.347368 0.498336 Ag\n0.308823 0.972800 0.278403 Ag\n0.027200 0.336023 0.278403 Ag\n0.663977 0.691177 0.278403 Ag\n0.691177 0.663977 0.778403 Ag\n0.652632 0.974952 0.498336 Ag\n0.972800 0.308823 0.778403 Ag\n0.336023 0.027200 0.778403 Ag\n0.347368 0.322320 0.998336 Ag\n0.677680 0.025048 0.998336 Ag\n0.000000 0.000000 0.883747 C\n0.333333 0.666667 0.719974 C\n0.666667 0.333333 0.219974 C\n0.000000 0.000000 0.383747 C\n0.666667 0.333333 0.713571 C\n0.333333 0.666667 0.213571 C\n0.920049 0.840251 0.383578 O\n0.423994 0.826189 0.214104 O\n0.402195 0.576006 0.214104 O\n0.730370 0.237679 0.222181 O\n0.576006 0.402195 0.714104 O\n0.840251 0.920049 0.883578 O\n0.762321 0.492691 0.222181 O\n0.920202 0.079951 0.383578 O\n0.079798 0.159749 0.883578 O\n0.597805 0.173811 0.714104 O\n0.173811 0.597805 0.214104 O\n0.826189 0.423994 0.714104 O\n0.079951 0.920202 0.883578 O\n0.507309 0.269630 0.222181 O\n0.269630 0.507309 0.722181 O\n0.159749 0.079798 0.383578 O\n0.237679 0.730370 0.722181 O\n0.492691 0.762321 0.722181 O\n",
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"formula_full": "Ag12 C6 O18",
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{
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"structure_string": "Al4 P8 H16 O32 F4\n1.0\n0.000000 -4.844464 0.000000\n-8.528359 0.000000 1.424739\n0.010447 0.000000 -16.061288\nAl P H O F\n4 8 16 32 4\ndirect\n0.216147 0.136226 0.799249 Al\n0.716475 0.862972 0.699950 Al\n0.783525 0.862972 0.199950 Al\n0.283853 0.136226 0.299249 Al\n0.710618 0.362480 0.861614 P\n0.209743 0.635904 0.637290 P\n0.290257 0.635904 0.137290 P\n0.789382 0.362480 0.361614 P\n0.463845 0.134675 0.616226 P\n0.962759 0.864684 0.883359 P\n0.537241 0.864684 0.383359 P\n0.036155 0.134675 0.116226 P\n0.875951 0.207646 0.579951 H\n0.374599 0.791519 0.920338 H\n0.125401 0.791519 0.420338 H\n0.624049 0.207646 0.079951 H\n0.713752 0.554438 0.787015 H\n0.212102 0.444506 0.712119 H\n0.287898 0.444506 0.212119 H\n0.786248 0.554438 0.287015 H\n0.266284 0.110189 0.490903 H\n0.765139 0.890356 0.008701 H\n0.734861 0.890356 0.508701 H\n0.233716 0.110189 0.990903 H\n0.578937 0.479783 0.986562 H\n0.921063 0.479783 0.486562 H\n0.414165 0.526242 0.517047 H\n0.085835 0.526242 0.017047 H\n0.212345 0.133015 0.551705 O\n0.711122 0.866473 0.947872 O\n0.788878 0.866473 0.447872 O\n0.287655 0.133015 0.051705 O\n0.583043 0.480081 0.806174 O\n0.082587 0.519683 0.693165 O\n0.417413 0.519683 0.193165 O\n0.916957 0.480081 0.306174 O\n0.755262 0.458245 0.954633 O\n0.230339 0.534513 0.544461 O\n0.269661 0.534513 0.044461 O\n0.744738 0.458245 0.454633 O\n0.584280 0.968309 0.609885 O\n0.083506 0.030894 0.889343 O\n0.416494 0.030894 0.389343 O\n0.915720 0.968309 0.109885 O\n0.682846 0.246770 0.585421 O\n0.180934 0.753084 0.915317 O\n0.319066 0.753084 0.415317 O\n0.817154 0.246770 0.085421 O\n0.499068 0.234707 0.866460 O\n0.998294 0.763449 0.632303 O\n0.501706 0.763449 0.132303 O\n0.000932 0.234707 0.366460 O\n0.346859 0.208712 0.700844 O\n0.846947 0.790015 0.798635 O\n0.653053 0.790015 0.298635 O\n0.153141 0.208712 0.200844 O\n0.994773 0.311346 0.829306 O\n0.496096 0.687451 0.667111 O\n0.003904 0.687451 0.167111 O\n0.505227 0.311346 0.329306 O\n0.432750 0.958799 0.767456 F\n0.933438 0.038833 0.731587 F\n0.566562 0.038833 0.231587 F\n0.067250 0.958799 0.267456 F\n",
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{
"id": "mp-778864",
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"structure_string": "Li4 Mn6 P6 O24\n1.0\n6.307201 6.039051 0.000000\n-6.307201 6.039051 0.000000\n0.000000 3.055390 5.939282\nLi Mn P O\n4 6 6 24\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.990030 0.009970 0.750000 Li\n0.009970 0.990030 0.250000 Li\n0.062782 0.380122 0.362362 Mn\n0.380122 0.062782 0.862362 Mn\n0.273696 0.726304 0.750000 Mn\n0.726304 0.273696 0.250000 Mn\n0.619878 0.937218 0.137638 Mn\n0.937218 0.619878 0.637638 Mn\n0.123178 0.337944 0.874696 P\n0.337944 0.123178 0.374696 P\n0.707470 0.292530 0.750000 P\n0.292530 0.707470 0.250000 P\n0.662056 0.876822 0.625304 P\n0.876822 0.662056 0.125304 P\n0.158110 0.159551 0.903114 O\n0.159551 0.158110 0.403114 O\n0.396037 0.043971 0.190124 O\n0.043971 0.396037 0.690124 O\n0.005724 0.674248 0.895203 O\n0.674248 0.005724 0.395203 O\n0.462172 0.278449 0.309957 O\n0.278449 0.462172 0.809957 O\n0.534295 0.275308 0.733056 O\n0.275308 0.534295 0.233056 O\n0.733326 0.174753 0.962355 O\n0.174753 0.733326 0.462355 O\n0.266674 0.825247 0.037645 O\n0.825247 0.266674 0.537645 O\n0.724692 0.465705 0.766944 O\n0.465705 0.724692 0.266944 O\n0.537828 0.721551 0.690043 O\n0.721551 0.537828 0.190043 O\n0.325752 0.994276 0.604797 O\n0.994276 0.325752 0.104797 O\n0.956029 0.603963 0.309876 O\n0.603963 0.956029 0.809876 O\n0.841890 0.840449 0.096886 O\n0.840449 0.841890 0.596886 O\n",
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{
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