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{
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{
"id": "mp-19447",
"created_at": "2022-09-04T14:40:13.695637Z",
"structure_string": "Cs4 Na2 V2 O8\n1.0\n6.282975 0.000000 0.000000\n0.000000 6.191357 0.000000\n0.000000 0.459714 8.423109\nCs Na V O\n4 2 2 8\ndirect\n0.750000 0.201982 0.513699 Cs\n0.250000 0.798018 0.486301 Cs\n0.250000 0.351279 0.180990 Cs\n0.750000 0.648721 0.819010 Cs\n0.250000 0.872120 0.972626 Na\n0.750000 0.127880 0.027374 Na\n0.750000 0.704282 0.241663 V\n0.250000 0.295718 0.758337 V\n0.974922 0.841957 0.165509 O\n0.474922 0.158043 0.834491 O\n0.025078 0.158043 0.834491 O\n0.525078 0.841957 0.165509 O\n0.250000 0.562553 0.819317 O\n0.250000 0.298135 0.551362 O\n0.750000 0.437447 0.180683 O\n0.750000 0.701865 0.448638 O\n",
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{
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"structure_string": "Ac4 S6\n1.0\n6.902037 -3.808875 0.000000\n6.902037 3.808875 0.000000\n4.800117 0.000000 6.253360\nAc S\n4 6\ndirect\n0.356531 0.356531 0.356531 Ac\n0.143469 0.143469 0.143469 Ac\n0.856531 0.856531 0.856531 Ac\n0.643469 0.643469 0.643469 Ac\n0.039133 0.460867 0.750000 S\n0.460867 0.750000 0.039133 S\n0.750000 0.039133 0.460867 S\n0.250000 0.960867 0.539133 S\n0.539133 0.250000 0.960867 S\n0.960867 0.539133 0.250000 S\n",
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"formula_full": "Ac4 S6",
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"spacegroup": 167
},
{
"id": "mp-11433",
"created_at": "2022-09-04T14:40:13.858540Z",
"structure_string": "Er4 Ga4 Co4\n1.0\n4.080575 0.000000 0.000000\n0.000000 6.671980 0.000000\n0.000000 0.000000 7.628915\nEr Ga Co\n4 4 4\ndirect\n0.250000 0.526567 0.684425 Er\n0.250000 0.026567 0.815575 Er\n0.750000 0.973433 0.184425 Er\n0.750000 0.473433 0.315575 Er\n0.750000 0.347302 0.936337 Ga\n0.250000 0.152698 0.436337 Ga\n0.250000 0.652698 0.063663 Ga\n0.750000 0.847302 0.563663 Ga\n0.750000 0.228880 0.619338 Co\n0.250000 0.771120 0.380662 Co\n0.750000 0.728880 0.880662 Co\n0.250000 0.271120 0.119338 Co\n",
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"elements": [
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"Co"
],
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"density": 9.463188234178617,
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"formula_full": "Er4 Ga4 Co4",
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"spacegroup": 62
},
{
"id": "mp-887443",
"created_at": "2022-09-04T14:40:13.860384Z",
"structure_string": "Li12 Mn3 V5 P12 O48\n1.0\n8.652246 0.000000 0.000000\n0.004415 8.688005 0.000000\n0.054632 0.380699 12.396793\nLi Mn V P O\n12 3 5 12 48\ndirect\n0.919059 0.077057 0.302926 Li\n0.302352 0.084674 0.239954 Li\n0.217416 0.207773 0.825146 Li\n0.719094 0.291267 0.674071 Li\n0.805350 0.416137 0.261616 Li\n0.416413 0.425378 0.197844 Li\n0.580974 0.577217 0.801508 Li\n0.195990 0.585845 0.737649 Li\n0.281998 0.707709 0.326300 Li\n0.782859 0.791953 0.174660 Li\n0.695578 0.912752 0.760989 Li\n0.081041 0.922163 0.697943 Li\n0.965673 0.253023 0.103922 Mn\n0.034454 0.747146 0.896255 Mn\n0.534533 0.752809 0.603424 Mn\n0.469119 0.248620 0.392156 V\n0.539026 0.246787 0.889862 V\n0.039577 0.252302 0.609727 V\n0.961854 0.747071 0.390108 V\n0.460507 0.753151 0.110397 V\n0.752817 0.037122 0.507258 P\n0.617423 0.104757 0.147025 P\n0.896568 0.101717 0.849031 P\n0.397102 0.396254 0.648433 P\n0.115903 0.396079 0.354975 P\n0.251060 0.461687 0.993081 P\n0.749076 0.538752 0.006436 P\n0.882719 0.603799 0.644399 P\n0.603903 0.604122 0.347912 P\n0.103320 0.898501 0.151080 P\n0.382061 0.895454 0.856217 P\n0.249250 0.960945 0.493300 P\n0.132900 0.045742 0.565687 O\n0.115752 0.078694 0.148078 O\n0.319251 0.068258 0.403688 O\n0.401058 0.070390 0.833163 O\n0.633792 0.107243 0.428965 O\n0.788551 0.143293 0.179028 O\n0.589152 0.148304 0.028108 O\n0.016919 0.141312 0.757119 O\n0.732359 0.157548 0.812919 O\n0.831013 0.170012 0.567458 O\n0.952471 0.170954 0.951570 O\n0.500705 0.195431 0.217756 O\n0.997019 0.303851 0.289773 O\n0.450865 0.328159 0.544103 O\n0.330911 0.329590 0.932324 O\n0.233956 0.340352 0.686968 O\n0.092917 0.355926 0.475245 O\n0.285785 0.357285 0.319867 O\n0.517948 0.356078 0.739580 O\n0.131850 0.393688 0.073864 O\n0.818914 0.432057 0.097097 O\n0.615402 0.424551 0.350723 O\n0.902074 0.428751 0.667546 O\n0.633972 0.453929 0.934156 O\n0.366500 0.546677 0.064846 O\n0.096989 0.571208 0.332006 O\n0.385096 0.576402 0.646550 O\n0.181096 0.567842 0.902332 O\n0.869359 0.606093 0.925933 O\n0.482421 0.641632 0.256613 O\n0.711679 0.642980 0.678799 O\n0.905743 0.643732 0.524414 O\n0.767306 0.659249 0.310534 O\n0.669968 0.671422 0.066661 O\n0.546541 0.672835 0.450566 O\n0.001205 0.695740 0.710344 O\n0.500278 0.803058 0.789926 O\n0.047535 0.829048 0.048374 O\n0.171037 0.827583 0.434001 O\n0.266810 0.842698 0.188206 O\n0.982823 0.859429 0.242881 O\n0.405678 0.855661 0.976164 O\n0.211045 0.856492 0.822389 O\n0.368669 0.894482 0.574572 O\n0.597540 0.929705 0.168537 O\n0.681964 0.930524 0.598022 O\n0.884141 0.921620 0.851462 O\n0.868969 0.952460 0.435480 O\n",
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"elements": [
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],
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"volume": 931.876308098327,
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"formula_full": "Li12 Mn3 V5 P12 O48",
"formula_reduced": "Li12Mn3V5(PO4)12",
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"energy": -611.54043711,
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"spacegroup": 1
},
{
"id": "mp-1176919",
"created_at": "2022-09-04T14:40:13.862724Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n9.849502 0.000000 0.000000\n-4.918436 8.539149 0.000000\n-0.004715 -0.059891 13.945861\nLi V P O\n12 6 16 58\ndirect\n0.677887 0.904970 0.560870 Li\n0.227061 0.319570 0.560448 Li\n0.338075 0.669842 0.885417 Li\n0.085065 0.311634 0.060567 Li\n0.223726 0.907643 0.060525 Li\n0.904115 0.226467 0.440072 Li\n0.092180 0.772447 0.560248 Li\n0.907353 0.687413 0.941062 Li\n0.667124 0.331696 0.115235 Li\n0.770725 0.676117 0.438634 Li\n0.322181 0.093262 0.439820 Li\n0.313359 0.225845 0.939238 Li\n0.999482 0.429893 0.251286 V\n0.999615 0.564538 0.750820 V\n0.571983 0.000877 0.752393 V\n0.436362 0.998943 0.248287 V\n0.569767 0.572401 0.247180 V\n0.437523 0.436185 0.750329 V\n0.683516 0.771576 0.841252 P\n0.682048 0.914449 0.341911 P\n0.235274 0.320729 0.341296 P\n0.332885 0.665963 0.126872 P\n0.333092 0.665407 0.627311 P\n0.090241 0.319383 0.843692 P\n0.912768 0.231667 0.659632 P\n0.230767 0.910500 0.842759 P\n0.770851 0.085769 0.156253 P\n0.087536 0.768179 0.341498 P\n0.908873 0.677948 0.158527 P\n0.665802 0.332936 0.372761 P\n0.668699 0.335489 0.872575 P\n0.769116 0.681716 0.656746 P\n0.320221 0.086062 0.658866 P\n0.320449 0.230596 0.157142 P\n0.755941 0.756610 0.566027 O\n0.667109 0.750338 0.339818 O\n0.766976 0.000660 0.069108 O\n0.657701 0.914722 0.835870 O\n0.515743 0.626139 0.826464 O\n0.479867 0.670324 0.170092 O\n0.385635 0.477339 0.322630 O\n0.241891 0.244845 0.068531 O\n0.255034 0.335271 0.840275 O\n0.484875 0.812828 0.665787 O\n0.521802 0.902543 0.325456 O\n0.331207 0.513730 0.669102 O\n0.328488 0.668686 0.019338 O\n0.325217 0.659459 0.520703 O\n0.184749 0.516051 0.165217 O\n0.372384 0.886371 0.826384 O\n0.331557 0.818586 0.166252 O\n0.087192 0.337387 0.341616 O\n0.001504 0.212231 0.751063 O\n0.001619 0.242789 0.569399 O\n0.006208 0.248693 0.933956 O\n0.112452 0.486142 0.825036 O\n0.183090 0.666627 0.670241 O\n0.918286 0.256722 0.163239 O\n0.093469 0.616533 0.321079 O\n0.250965 0.914030 0.341323 O\n0.792613 0.007094 0.253225 O\n0.757826 0.000627 0.433428 O\n0.242666 0.996589 0.568643 O\n0.749283 0.082232 0.659918 O\n0.899906 0.379531 0.675436 O\n0.080778 0.748505 0.843630 O\n0.813957 0.326031 0.334132 O\n0.887846 0.513019 0.173568 O\n0.999439 0.756952 0.069774 O\n0.997703 0.754354 0.431438 O\n0.999120 0.787618 0.249637 O\n0.917718 0.667165 0.658769 O\n0.668377 0.191730 0.829596 O\n0.626731 0.110592 0.173678 O\n0.819968 0.487604 0.833882 O\n0.666183 0.341770 0.979963 O\n0.661502 0.327913 0.479544 O\n0.671262 0.484948 0.332988 O\n0.476189 0.090050 0.678971 O\n0.513893 0.183059 0.329474 O\n0.743812 0.659348 0.162603 O\n0.786397 0.793013 0.746003 O\n0.766932 0.761333 0.926157 O\n0.621174 0.522199 0.674794 O\n0.518182 0.338401 0.833172 O\n0.486059 0.372417 0.173979 O\n0.332821 0.080711 0.156415 O\n0.245603 0.003992 0.931684 O\n0.211607 0.999047 0.750844 O\n0.338211 0.250088 0.658691 O\n0.244981 0.242164 0.431175 O\n0.212773 0.211665 0.249257 O\n",
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{
"id": "mp-774398",
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"structure_string": "Mn12 O14 F10\n1.0\n4.571702 0.000000 0.000000\n-0.038016 5.639856 0.000000\n-0.083073 -0.032076 15.330515\nMn O F\n12 14 10\ndirect\n0.977473 0.840058 0.409641 Mn\n0.989669 0.154714 0.243523 Mn\n0.982487 0.839749 0.080577 Mn\n0.980103 0.834295 0.743113 Mn\n0.997204 0.150060 0.574715 Mn\n0.969173 0.139760 0.912523 Mn\n0.502406 0.653442 0.585602 Mn\n0.501641 0.658067 0.921898 Mn\n0.500042 0.651356 0.254566 Mn\n0.494703 0.366480 0.094107 Mn\n0.497729 0.365207 0.425953 Mn\n0.511112 0.361521 0.753135 Mn\n0.780845 0.886734 0.300220 O\n0.782042 0.891469 0.633504 O\n0.777961 0.884337 0.970885 O\n0.767909 0.115014 0.135743 O\n0.766824 0.113741 0.467174 O\n0.769324 0.107426 0.802212 O\n0.721448 0.603147 0.147425 O\n0.718279 0.608647 0.477827 O\n0.718670 0.600608 0.816934 O\n0.273359 0.617419 0.030294 O\n0.275707 0.383947 0.197203 O\n0.272314 0.613833 0.361980 O\n0.278736 0.381894 0.528996 O\n0.280495 0.617567 0.694376 O\n0.740613 0.381221 0.319381 F\n0.763871 0.390613 0.642143 F\n0.728995 0.380695 0.985185 F\n0.246363 0.381359 0.869354 F\n0.234026 0.883136 0.184314 F\n0.228609 0.879313 0.515686 F\n0.245870 0.128216 0.356622 F\n0.241081 0.129766 0.022981 F\n0.230809 0.877370 0.851759 F\n0.252105 0.127819 0.688449 F\n",
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{
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"structure_string": "U2 Al6\n1.0\n3.088750 -5.349872 0.000000\n3.088750 5.349872 0.000000\n0.000000 0.000000 4.645488\nU Al\n2 6\ndirect\n0.333333 0.666667 0.750000 U\n0.666667 0.333333 0.250000 U\n0.152605 0.305210 0.250000 Al\n0.694790 0.847395 0.250000 Al\n0.152605 0.847395 0.250000 Al\n0.847395 0.694790 0.750000 Al\n0.305210 0.152605 0.750000 Al\n0.847395 0.152605 0.750000 Al\n",
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{
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"elements": [
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],
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},
{
"id": "mp-684090",
"created_at": "2022-09-04T14:40:13.696474Z",
"structure_string": "Li4 Sb4 P8 O28\n1.0\n9.135950 0.000000 0.000000\n0.000000 7.230900 0.000000\n0.000000 3.516138 8.490464\nLi Sb P O\n4 4 8 28\ndirect\n0.047110 0.711319 0.176316 Li\n0.452890 0.711319 0.676316 Li\n0.952890 0.288681 0.823684 Li\n0.547110 0.288681 0.323684 Li\n0.910811 0.251666 0.385833 Sb\n0.089189 0.748334 0.614167 Sb\n0.410811 0.748334 0.114167 Sb\n0.589189 0.251666 0.885833 Sb\n0.755682 0.931057 0.749442 P\n0.724808 0.531991 0.530228 P\n0.775192 0.531991 0.030228 P\n0.255682 0.068943 0.750558 P\n0.224808 0.468009 0.969772 P\n0.275192 0.468009 0.469772 P\n0.244318 0.068943 0.250558 P\n0.744318 0.931057 0.249442 P\n0.373530 0.471524 0.896579 O\n0.626470 0.528476 0.103421 O\n0.245490 0.888223 0.195302 O\n0.820111 0.747853 0.902765 O\n0.389236 0.121208 0.298474 O\n0.110764 0.121208 0.798474 O\n0.745490 0.111777 0.304698 O\n0.281158 0.616807 0.556432 O\n0.095719 0.510588 0.851677 O\n0.254510 0.888223 0.695302 O\n0.595719 0.489412 0.648323 O\n0.126470 0.471524 0.396579 O\n0.889236 0.878792 0.201526 O\n0.118893 0.025726 0.372051 O\n0.881107 0.974274 0.627949 O\n0.873530 0.528476 0.603421 O\n0.320111 0.252147 0.597235 O\n0.754510 0.111777 0.804698 O\n0.610764 0.878792 0.701526 O\n0.904281 0.489412 0.148323 O\n0.718842 0.383193 0.443568 O\n0.781158 0.383193 0.943568 O\n0.179889 0.252147 0.097235 O\n0.618893 0.974274 0.127949 O\n0.404281 0.510588 0.351677 O\n0.218842 0.616807 0.056432 O\n0.381107 0.025726 0.872051 O\n0.679889 0.747853 0.402765 O\n",
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{
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"spacegroup": 139
},
{
"id": "mp-1078274",
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"structure_string": "Ca4 Sn2 Ge4\n1.0\n7.455225 0.000000 0.000000\n0.000000 7.455225 0.000000\n0.000000 0.000000 4.485731\nCa Sn Ge\n4 2 4\ndirect\n0.677299 0.177299 0.500000 Ca\n0.322701 0.822701 0.500000 Ca\n0.177299 0.322701 0.500000 Ca\n0.822701 0.677299 0.500000 Ca\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.119373 0.619373 0.000000 Ge\n0.880627 0.380627 0.000000 Ge\n0.619373 0.880627 0.000000 Ge\n0.380627 0.119373 0.000000 Ge\n",
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},
{
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"structure_string": "Cs3 Ho1 Cl6\n1.0\n0.000000 5.950527 5.950527\n5.950527 0.000000 5.950527\n5.950527 5.950527 0.000000\nCs Ho Cl\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Ho\n0.778985 0.221015 0.221015 Cl\n0.221015 0.778985 0.778985 Cl\n0.221015 0.778985 0.221015 Cl\n0.778985 0.221015 0.778985 Cl\n0.221015 0.221015 0.778985 Cl\n0.778985 0.778985 0.221015 Cl\n",
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],
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"formula_full": "Cs3 Ho1 Cl6",
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}
]
}