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{
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"results": [
{
"id": "mp-1100504",
"created_at": "2022-09-04T14:48:21.516666Z",
"structure_string": "Li9 Mn7 O16\n1.0\n3.022572 0.042893 0.251109\n-0.398274 5.089006 -0.241236\n0.311093 -0.125577 19.590379\nLi Mn O\n9 7 16\ndirect\n0.876753 0.364883 0.132792 Li\n0.137027 0.618896 0.368891 Li\n0.375416 0.874468 0.624585 Li\n0.625191 0.124581 0.875294 Li\n0.362973 0.881104 0.131109 Li\n0.623247 0.135117 0.367208 Li\n0.874809 0.375419 0.624706 Li\n0.124584 0.625532 0.875415 Li\n0.250000 0.250000 0.250000 Li\n0.995875 0.000236 0.000884 Mn\n0.750000 0.750000 0.250000 Mn\n0.504125 0.499764 0.499116 Mn\n0.750000 0.750000 0.750000 Mn\n0.496546 0.501761 0.000706 Mn\n0.003454 0.998239 0.499294 Mn\n0.250000 0.250000 0.750000 Mn\n0.415126 0.195277 0.057647 O\n0.682748 0.461778 0.308767 O\n0.913417 0.694749 0.558082 O\n0.161840 0.945764 0.808235 O\n0.920888 0.690957 0.056120 O\n0.228042 0.911248 0.303654 O\n0.417722 0.194593 0.557813 O\n0.661507 0.445743 0.808263 O\n0.271958 0.588752 0.196346 O\n0.579112 0.809043 0.443880 O\n0.838493 0.054257 0.691737 O\n0.082278 0.305407 0.942187 O\n0.817252 0.038222 0.191233 O\n0.084874 0.304723 0.442353 O\n0.338160 0.554236 0.691765 O\n0.586583 0.805251 0.941918 O\n",
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"volume": 301.1918934986405,
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"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
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"energy": -227.76141885,
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"updated_at": "2021-11-28T01:38:53.264000Z",
"spacegroup": 2
},
{
"id": "mp-1217215",
"created_at": "2022-09-04T14:48:21.377427Z",
"structure_string": "Ti4 Mn1 S8\n1.0\n1.721414 -2.981577 0.000000\n1.721414 2.981577 0.000000\n0.000000 0.000000 23.682383\nTi Mn S\n4 1 8\ndirect\n0.000000 0.000000 0.626730 Ti\n0.000000 0.000000 0.373270 Ti\n0.000000 0.000000 0.124953 Ti\n0.000000 0.000000 0.875047 Ti\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666667 0.561475 S\n0.333333 0.666667 0.315331 S\n0.333333 0.666667 0.065243 S\n0.333333 0.666667 0.815134 S\n0.666667 0.333333 0.438525 S\n0.666667 0.333333 0.184866 S\n0.666667 0.333333 0.934757 S\n0.666667 0.333333 0.684669 S\n",
"nsites": 13,
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"elements": [
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"chemical_system": "Mn-S-Ti",
"density": 3.4353142279147786,
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"volume": 243.10100617492824,
"volume_molar": 11.261449831408054,
"formula_full": "Ti4 Mn1 S8",
"formula_reduced": "Ti4MnS8",
"formula_anonymous": "AB4C8",
"energy": -93.33623427,
"energy_per_atom": -7.179710328461539,
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"updated_at": "2021-11-28T01:39:41.773000Z",
"spacegroup": 164
},
{
"id": "mp-1198417",
"created_at": "2022-09-04T14:48:20.279844Z",
"structure_string": "Cr8 O30\n1.0\n0.000000 -7.941671 0.000000\n-9.019276 0.000000 -0.102969\n-0.416764 0.000000 -9.308276\nCr O\n8 30\ndirect\n0.112261 0.564136 0.441124 Cr\n0.887739 0.564136 0.941124 Cr\n0.919758 0.880309 0.306754 Cr\n0.080242 0.880309 0.806754 Cr\n0.440560 0.557139 0.670241 Cr\n0.559440 0.557139 0.170241 Cr\n0.419054 0.212578 0.721293 Cr\n0.580946 0.212578 0.221293 Cr\n0.981442 0.540879 0.569314 O\n0.018558 0.540879 0.069314 O\n0.316792 0.569869 0.804259 O\n0.683208 0.569869 0.304259 O\n0.061313 0.728695 0.338037 O\n0.938687 0.728695 0.838037 O\n0.537985 0.379521 0.684844 O\n0.462015 0.379521 0.184844 O\n0.796617 0.904361 0.439133 O\n0.203383 0.904361 0.939133 O\n0.101894 0.423387 0.345124 O\n0.898106 0.423387 0.845124 O\n0.322372 0.575863 0.509443 O\n0.677628 0.575863 0.009442 O\n0.559069 0.040089 0.731051 O\n0.440931 0.040089 0.231051 O\n0.049725 0.060279 0.285712 O\n0.950275 0.060279 0.785712 O\n0.818397 0.869785 0.158925 O\n0.181603 0.869785 0.658925 O\n0.329869 0.218099 0.874291 O\n0.670131 0.218099 0.374291 O\n0.582803 0.681492 0.673710 O\n0.417197 0.681492 0.173710 O\n0.284730 0.194556 0.595203 O\n0.715271 0.194556 0.095203 O\n0.420087 0.956294 0.344259 O\n0.579913 0.956294 0.844259 O\n0.924587 0.130680 0.665675 O\n0.075413 0.130680 0.165675 O\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Cr",
"O"
],
"chemical_system": "Cr-O",
"density": 2.232556654287526,
"density_atomic": 0.05702336293407338,
"volume": 666.3935279287732,
"volume_molar": 10.56083059668438,
"formula_full": "Cr8 O30",
"formula_reduced": "Cr4O15",
"formula_anonymous": "A4B15",
"energy": -257.47018935,
"energy_per_atom": -6.775531298684211,
"energy_above_hull": null,
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"energy_uncorrected": -236.64818935,
"band_gap": 0.7085999999999999,
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"updated_at": "2021-11-28T01:38:55.966000Z",
"spacegroup": 7
},
{
"id": "mp-1218216",
"created_at": "2022-09-04T14:48:21.418156Z",
"structure_string": "Sr1 Nd3 Fe4 As4 O4\n1.0\n-2.907517 2.907517 9.441099\n2.907517 -2.907517 9.441099\n2.907517 2.907517 -9.441099\nSr Nd Fe As O\n1 3 4 4 4\ndirect\n0.434613 0.434613 0.000000 Sr\n0.942430 0.942430 0.000000 Nd\n0.558745 0.058745 0.500000 Nd\n0.058745 0.558745 0.500000 Nd\n0.499784 0.999428 0.000000 Fe\n0.999428 0.499784 0.000000 Fe\n0.499784 0.499784 0.500357 Fe\n0.999428 0.999428 0.499643 Fe\n0.663465 0.663465 0.000000 As\n0.164052 0.164052 0.000000 As\n0.335172 0.835172 0.500000 As\n0.835172 0.335172 0.500000 As\n0.246398 0.758193 0.000000 O\n0.758193 0.246398 0.000000 O\n0.246398 0.246398 0.488204 O\n0.758193 0.758193 0.511796 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
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"Nd",
"Fe",
"As",
"O"
],
"chemical_system": "As-Fe-Nd-O-Sr",
"density": 5.760105925611394,
"density_atomic": 0.050117905655219876,
"volume": 319.24717904355543,
"volume_molar": 12.015946558957582,
"formula_full": "Sr1 Nd3 Fe4 As4 O4",
"formula_reduced": "SrNd3Fe4(AsO)4",
"formula_anonymous": "AB3C4D4E4",
"energy": -113.13124502,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:03.029000Z",
"spacegroup": 107
},
{
"id": "mp-530036",
"created_at": "2022-09-04T14:48:21.418264Z",
"structure_string": "Tb22 S32\n1.0\n8.311638 0.000000 0.000000\n0.000000 8.369311 0.000000\n0.000000 0.000000 16.802894\nTb S\n22 32\ndirect\n0.256590 0.361046 0.879579 Tb\n0.500146 0.750301 0.818967 Tb\n0.732861 0.124118 0.877803 Tb\n0.019286 0.756121 0.938524 Tb\n0.732861 0.875882 0.122197 Tb\n0.628970 0.500000 0.000000 Tb\n0.019286 0.243879 0.061476 Tb\n0.256590 0.638954 0.120421 Tb\n0.500146 0.249699 0.181033 Tb\n0.267139 0.375882 0.377803 Tb\n0.879379 0.495850 0.250013 Tb\n0.120621 0.995850 0.249987 Tb\n0.499854 0.749699 0.318967 Tb\n0.743410 0.138954 0.379579 Tb\n0.980714 0.743879 0.438524 Tb\n0.743410 0.861046 0.620421 Tb\n0.371030 0.000000 0.500000 Tb\n0.980714 0.256121 0.561476 Tb\n0.267139 0.624118 0.622197 Tb\n0.499854 0.250301 0.681033 Tb\n0.879379 0.504150 0.749987 Tb\n0.120621 0.004150 0.750013 Tb\n0.180013 0.683793 0.783195 S\n0.420182 0.073308 0.830900 S\n0.937263 0.438055 0.909987 S\n0.575784 0.426067 0.841602 S\n0.056559 0.076862 0.907523 S\n0.818201 0.826462 0.783026 S\n0.695964 0.183977 0.037680 S\n0.695964 0.816023 0.962320 S\n0.937263 0.561945 0.090013 S\n0.333167 0.671001 0.960605 S\n0.420182 0.926692 0.169100 S\n0.056559 0.923138 0.092477 S\n0.575784 0.573933 0.158398 S\n0.333167 0.328999 0.039395 S\n0.181799 0.673538 0.283026 S\n0.180013 0.316207 0.216805 S\n0.424216 0.073933 0.341602 S\n0.818201 0.173538 0.216974 S\n0.943441 0.423138 0.407523 S\n0.579818 0.426692 0.330900 S\n0.062737 0.061945 0.409987 S\n0.819987 0.816207 0.283195 S\n0.666833 0.171001 0.539395 S\n0.666833 0.828999 0.460605 S\n0.943441 0.576862 0.592477 S\n0.304036 0.683977 0.462320 S\n0.424216 0.926067 0.658398 S\n0.062737 0.938055 0.590013 S\n0.579818 0.573308 0.669100 S\n0.304036 0.316023 0.537680 S\n0.181799 0.326462 0.716974 S\n0.819987 0.183793 0.716805 S\n",
"nsites": 54,
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"elements": [
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],
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"density": 6.424824607911062,
"density_atomic": 0.046199081983334916,
"volume": 1168.8543945414121,
"volume_molar": 13.035195725690667,
"formula_full": "Tb22 S32",
"formula_reduced": "Tb11S16",
"formula_anonymous": "A11B16",
"energy": -360.86853888,
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"updated_at": "2021-11-28T01:39:44.660000Z",
"spacegroup": 18
},
{
"id": "mp-1096386",
"created_at": "2022-09-04T14:48:24.941998Z",
"structure_string": "Zr1 Nb1 Re2\n1.0\n-4.651696 5.890963 8.093942\n4.651696 -5.890963 8.093942\n4.651696 5.890963 -8.093942\nZr Nb Re\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 Nb\n0.000000 0.254590 0.254590 Re\n0.000000 0.745410 0.745410 Re\n",
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"formula_full": "Zr1 Nb1 Re2",
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{
"id": "mp-1223631",
"created_at": "2022-09-04T14:48:21.293767Z",
"structure_string": "K2 Mg6 Al2 Si6 O22 F2\n1.0\n4.662290 2.698246 0.000000\n-4.662290 2.698246 0.000000\n0.000000 1.880391 20.605030\nK Mg Al Si O F\n2 6 2 6 22 2\ndirect\n0.084493 0.910154 0.263054 K\n0.910154 0.084493 0.763054 K\n0.335745 0.168993 0.497971 Mg\n0.827013 0.658682 0.999800 Mg\n0.658682 0.827013 0.499800 Mg\n0.168993 0.335745 0.997971 Mg\n0.000397 0.500773 0.499601 Mg\n0.500773 0.000397 0.999601 Mg\n0.725565 0.211556 0.366015 Al\n0.211556 0.725565 0.866015 Al\n0.788940 0.279114 0.133777 Si\n0.279114 0.788940 0.633777 Si\n0.389991 0.548858 0.363232 Si\n0.456777 0.612329 0.133803 Si\n0.612329 0.456777 0.633803 Si\n0.548858 0.389991 0.863232 Si\n0.559419 0.391942 0.335756 O\n0.612863 0.435504 0.163232 O\n0.435504 0.612863 0.663232 O\n0.391942 0.559419 0.835756 O\n0.567494 0.879511 0.333391 O\n0.112799 0.432299 0.162123 O\n0.432299 0.112799 0.662123 O\n0.879511 0.567494 0.833391 O\n0.079927 0.398213 0.333560 O\n0.613461 0.935554 0.162357 O\n0.935554 0.613461 0.662357 O\n0.398213 0.079927 0.833560 O\n0.688786 0.182079 0.451894 O\n0.811389 0.307212 0.055133 O\n0.307212 0.811389 0.555133 O\n0.182079 0.688786 0.951894 O\n0.357258 0.523485 0.444357 O\n0.483843 0.641264 0.055111 O\n0.641264 0.483843 0.555111 O\n0.523485 0.357258 0.944357 O\n0.148110 0.980598 0.044897 O\n0.980598 0.148110 0.544897 O\n0.015642 0.841965 0.450937 F\n0.841965 0.015642 0.950937 F\n",
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"formula_full": "K2 Mg6 Al2 Si6 O22 F2",
"formula_reduced": "KMg3AlSi3O11F",
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"updated_at": "2021-11-28T01:38:46.970000Z",
"spacegroup": 9
},
{
"id": "mp-1238817",
"created_at": "2022-09-04T14:48:21.752305Z",
"structure_string": "Li2 Cr4 S8\n1.0\n-3.429955 -5.938706 0.000262\n-5.114093 2.951547 0.037625\n0.021380 -0.012073 -6.134490\nLi Cr S\n2 4 8\ndirect\n0.000037 0.999991 0.999987 Li\n0.499987 0.999994 0.999989 Li\n0.250004 0.499974 0.500021 Cr\n0.749949 0.499961 0.500008 Cr\n0.999958 0.000155 0.499998 Cr\n0.499848 0.000040 0.500095 Cr\n0.000186 0.330456 0.284871 S\n0.499902 0.330919 0.284696 S\n0.249853 0.832672 0.280142 S\n0.750224 0.833032 0.279956 S\n0.249816 0.167314 0.719815 S\n0.750204 0.166924 0.720009 S\n0.499876 0.669063 0.715294 S\n0.000157 0.669505 0.715117 S\n",
"nsites": 14,
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"elements": [
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"density": 3.197875993120393,
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"volume": 248.40841478502807,
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"formula_full": "Li2 Cr4 S8",
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{
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"created_at": "2022-09-04T14:48:20.716106Z",
"structure_string": "Zr18 Co4 P8\n1.0\n12.117535 0.000000 0.000000\n0.000000 12.117535 0.000000\n0.000000 0.000000 3.680946\nZr Co P\n18 4 8\ndirect\n0.180899 0.104595 0.500000 Zr\n0.819101 0.895405 0.500000 Zr\n0.104595 0.819101 0.500000 Zr\n0.680899 0.395405 0.500000 Zr\n0.895405 0.180899 0.500000 Zr\n0.319101 0.604595 0.500000 Zr\n0.604595 0.680899 0.500000 Zr\n0.395405 0.319101 0.500000 Zr\n0.621671 0.121671 0.500000 Zr\n0.378329 0.878329 0.500000 Zr\n0.121671 0.378329 0.500000 Zr\n0.878329 0.621671 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Zr\n0.095832 0.595832 0.000000 Zr\n0.904168 0.404168 0.000000 Zr\n0.595832 0.904168 0.000000 Zr\n0.404168 0.095832 0.000000 Zr\n0.749576 0.249576 0.000000 Co\n0.250424 0.750424 0.000000 Co\n0.249576 0.250424 0.000000 Co\n0.750424 0.749576 0.000000 Co\n0.057246 0.224841 0.000000 P\n0.942754 0.775159 0.000000 P\n0.224841 0.942754 0.000000 P\n0.557246 0.275159 0.000000 P\n0.775159 0.057246 0.000000 P\n0.442754 0.724841 0.000000 P\n0.724841 0.557246 0.000000 P\n0.275159 0.442754 0.000000 P\n",
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