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{
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{
"id": "mp-1221682",
"created_at": "2022-09-04T14:48:12.684625Z",
"structure_string": "Mn1 Co1 Se2\n1.0\n5.864747 -1.864214 0.000000\n5.864747 1.864214 0.000000\n5.272174 0.000000 3.174072\nMn Co Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.257785 0.257785 0.257784 Se\n0.742215 0.742215 0.742215 Se\n",
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"volume": 69.40516908122937,
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{
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"structure_string": "Ce1 Si2 Au2\n1.0\n-2.168250 2.168250 5.115512\n2.168250 -2.168250 5.115512\n2.168250 2.168250 -5.115512\nCe Si Au\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.613350 0.613350 0.000000 Si\n0.386650 0.386650 0.000000 Si\n0.250000 0.750000 0.500000 Au\n0.750000 0.250000 0.500000 Au\n",
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"elements": [
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],
"chemical_system": "Au-Ce-Si",
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},
{
"id": "mp-1184381",
"created_at": "2022-09-04T14:48:12.873061Z",
"structure_string": "Gd2 Ag1 Au1\n1.0\n0.000000 3.654772 3.654772\n3.654772 0.000000 3.654772\n3.654772 3.654772 0.000000\nGd Ag Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Au\n",
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"density": 10.53328163591218,
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"volume": 97.6361987437854,
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"updated_at": "2021-11-28T01:38:36.253000Z",
"spacegroup": 225
},
{
"id": "mp-1076418",
"created_at": "2022-09-04T14:48:12.896346Z",
"structure_string": "La28 Sm4 Mn8 Fe24 O80\n1.0\n0.001054 0.019537 11.116040\n11.833073 0.001338 0.000759\n-5.915378 15.839255 -5.530134\nLa Sm Mn Fe O\n28 4 8 24 80\ndirect\n0.303045 0.062925 0.113682 La\n0.301599 0.063238 0.608235 La\n0.300845 0.565744 0.609914 La\n0.803910 0.064440 0.612457 La\n0.805160 0.563829 0.112469 La\n0.800676 0.564806 0.609408 La\n0.191524 0.434884 0.388444 La\n0.188674 0.434432 0.891843 La\n0.190420 0.934009 0.385522 La\n0.188733 0.937919 0.889498 La\n0.691047 0.435010 0.387083 La\n0.691876 0.936290 0.389517 La\n0.689409 0.935221 0.888964 La\n0.051890 0.296740 0.110519 La\n0.050699 0.293952 0.609788 La\n0.050624 0.797279 0.610048 La\n0.555759 0.296517 0.112461 La\n0.551576 0.296465 0.611301 La\n0.549538 0.798107 0.111319 La\n0.553755 0.794869 0.610997 La\n0.442700 0.201759 0.387329 La\n0.443479 0.206659 0.890965 La\n0.442265 0.704412 0.388180 La\n0.438519 0.705143 0.889823 La\n0.942384 0.203658 0.387649 La\n0.937597 0.201851 0.887862 La\n0.941836 0.701491 0.386611 La\n0.939642 0.705282 0.892193 La\n0.300731 0.566804 0.109244 Sm\n0.802772 0.065689 0.108853 Sm\n0.688272 0.434650 0.892372 Sm\n0.054807 0.796006 0.112438 Sm\n0.107742 0.597197 0.750492 Mn\n0.609234 0.100098 0.750104 Mn\n0.609568 0.597892 0.752346 Mn\n0.357584 0.404539 0.248134 Mn\n0.359923 0.402001 0.750755 Mn\n0.357052 0.903463 0.750103 Mn\n0.856802 0.402271 0.751978 Mn\n0.858787 0.902403 0.246736 Mn\n0.004943 0.999568 0.002663 Fe\n0.003983 0.998059 0.497729 Fe\n0.004553 0.500785 0.001489 Fe\n0.004127 0.500017 0.499691 Fe\n0.505938 0.000598 0.001042 Fe\n0.504432 0.000091 0.499252 Fe\n0.505248 0.501497 0.000881 Fe\n0.504178 0.498682 0.498896 Fe\n0.256762 0.251010 0.003145 Fe\n0.254493 0.249335 0.499066 Fe\n0.253318 0.750737 0.000585 Fe\n0.254546 0.749218 0.498609 Fe\n0.755118 0.250409 0.000592 Fe\n0.754406 0.249818 0.499638 Fe\n0.756547 0.750474 0.002284 Fe\n0.753571 0.749690 0.498498 Fe\n0.107958 0.101669 0.248016 Fe\n0.111667 0.104432 0.750749 Fe\n0.114018 0.603335 0.248480 Fe\n0.614899 0.101895 0.249341 Fe\n0.608928 0.603695 0.248188 Fe\n0.358903 0.894614 0.248653 Fe\n0.861517 0.395604 0.249247 Fe\n0.862051 0.895853 0.750822 Fe\n0.115281 0.115492 0.476703 O\n0.112569 0.121052 0.977550 O\n0.114331 0.615699 0.475243 O\n0.113646 0.621892 0.980966 O\n0.614415 0.116445 0.474863 O\n0.614131 0.121725 0.978144 O\n0.614469 0.616119 0.476771 O\n0.612329 0.620207 0.974679 O\n0.143654 0.391270 0.028549 O\n0.136342 0.382155 0.521606 O\n0.136665 0.884941 0.026742 O\n0.137433 0.882473 0.523099 O\n0.637856 0.386533 0.021004 O\n0.638353 0.383954 0.524894 O\n0.642960 0.891277 0.027895 O\n0.636446 0.882923 0.520760 O\n0.364444 0.109350 0.475954 O\n0.363782 0.106095 0.976391 O\n0.363614 0.608267 0.474302 O\n0.362585 0.607634 0.980019 O\n0.865435 0.110380 0.475153 O\n0.863456 0.105757 0.981875 O\n0.864757 0.610889 0.477464 O\n0.857855 0.600101 0.971330 O\n0.388676 0.391022 0.026741 O\n0.386498 0.389073 0.521629 O\n0.387983 0.887661 0.024086 O\n0.387595 0.888136 0.521887 O\n0.888397 0.387077 0.023408 O\n0.887487 0.388843 0.522667 O\n0.892709 0.888223 0.031319 O\n0.885932 0.889324 0.520642 O\n0.095514 0.117953 0.140158 O\n0.092398 0.114071 0.639583 O\n0.102465 0.618480 0.140066 O\n0.095874 0.617852 0.639466 O\n0.605378 0.115982 0.141049 O\n0.596774 0.116870 0.638097 O\n0.597100 0.617775 0.139596 O\n0.596910 0.615915 0.640356 O\n0.456126 0.381980 0.358932 O\n0.465707 0.384080 0.860761 O\n0.450462 0.884905 0.359537 O\n0.458462 0.882891 0.860827 O\n0.952082 0.384863 0.360095 O\n0.962188 0.381033 0.861388 O\n0.957180 0.881701 0.358339 O\n0.954044 0.886283 0.861879 O\n0.350642 0.268130 0.140603 O\n0.346572 0.271967 0.639017 O\n0.343071 0.771997 0.139463 O\n0.347456 0.772611 0.639218 O\n0.841708 0.272955 0.139257 O\n0.845984 0.272243 0.640162 O\n0.859762 0.767495 0.140234 O\n0.842036 0.775917 0.639290 O\n0.200045 0.222796 0.358787 O\n0.207509 0.225575 0.860755 O\n0.203603 0.725923 0.359117 O\n0.206575 0.728592 0.861349 O\n0.703313 0.225868 0.359483 O\n0.708922 0.229983 0.861705 O\n0.700725 0.724504 0.359139 O\n0.709219 0.730811 0.861982 O\n0.424154 0.064592 0.250412 O\n0.419720 0.072387 0.750030 O\n0.414635 0.572262 0.244346 O\n0.418160 0.571694 0.749835 O\n0.914439 0.071738 0.244526 O\n0.920956 0.066902 0.750451 O\n0.924113 0.565592 0.249752 O\n0.917567 0.571256 0.750681 O\n0.168817 0.430460 0.249697 O\n0.169640 0.427907 0.750739 O\n0.165296 0.928374 0.244906 O\n0.167915 0.931135 0.750128 O\n0.670728 0.434035 0.249807 O\n0.668283 0.428431 0.755995 O\n0.670569 0.929152 0.249696 O\n0.670560 0.931066 0.749782 O\n",
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"elements": [
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"O"
],
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"density": 6.013944153778994,
"density_atomic": 0.06907094146460181,
"volume": 2084.813047955899,
"volume_molar": 8.718776134079897,
"formula_full": "La28 Sm4 Mn8 Fe24 O80",
"formula_reduced": "La7SmMn2(Fe3O10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1228.3919439800002,
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"spacegroup": 1
},
{
"id": "mp-1218174",
"created_at": "2022-09-04T14:48:12.897749Z",
"structure_string": "Sr4 La4 V4 O16\n1.0\n-3.903530 3.903714 0.001576\n-3.927724 -3.927909 0.001894\n-0.005585 -0.000499 12.780644\nSr La V O\n4 4 4 16\ndirect\n0.000143 0.500359 0.146211 Sr\n0.500016 0.499977 0.646106 Sr\n0.999854 0.999830 0.353902 Sr\n0.499967 0.000096 0.853758 Sr\n0.500054 0.999677 0.142074 La\n0.000295 0.000348 0.641923 La\n0.499977 0.500124 0.358138 La\n0.999722 0.499285 0.857910 La\n0.499998 0.500358 0.999119 V\n0.499981 0.999845 0.500818 V\n0.999911 0.499878 0.499189 V\n0.000088 0.000248 0.000923 V\n0.499998 0.000020 0.323629 O\n0.999993 0.999912 0.823529 O\n0.500002 0.499988 0.176512 O\n0.000005 0.500039 0.676351 O\n0.999990 0.499968 0.335092 O\n0.499934 0.499981 0.834990 O\n0.000019 0.000102 0.164948 O\n0.500070 0.000010 0.664909 O\n0.249704 0.750002 0.999861 O\n0.750065 0.750088 0.500077 O\n0.749855 0.249880 0.000110 O\n0.250123 0.250020 0.499935 O\n0.250191 0.249975 0.000079 O\n0.749841 0.249939 0.499978 O\n0.750295 0.750012 0.999903 O\n0.249911 0.750039 0.500028 O\n",
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"formula_full": "Sr4 La4 V4 O16",
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"spacegroup": 63
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{
"id": "mp-1212638",
"created_at": "2022-09-04T14:48:12.905593Z",
"structure_string": "Gd2 Cu1 Ge4 O12\n1.0\n-5.003354 0.000000 0.000000\n1.597746 7.182467 0.000000\n-0.457558 -3.304792 -7.405262\nGd Cu Ge O\n2 1 4 12\ndirect\n0.959777 0.770571 0.547286 Gd\n0.040223 0.229429 0.452714 Gd\n0.000000 0.000000 0.000000 Cu\n0.424715 0.619621 0.796051 Ge\n0.575285 0.380379 0.203949 Ge\n0.540886 0.168652 0.781344 Ge\n0.459114 0.831348 0.218656 Ge\n0.747673 0.777638 0.807205 O\n0.252327 0.222362 0.192795 O\n0.733519 0.293163 0.992063 O\n0.266481 0.706837 0.007937 O\n0.780754 0.424997 0.390085 O\n0.219246 0.575003 0.609915 O\n0.752754 0.003891 0.202181 O\n0.247246 0.996109 0.797819 O\n0.425567 0.350445 0.721817 O\n0.574433 0.649555 0.278183 O\n0.768129 0.064409 0.613256 O\n0.231871 0.935591 0.386744 O\n",
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{
"id": "mp-1213163",
"created_at": "2022-09-04T14:48:12.666617Z",
"structure_string": "Dy4 Mo6 O24\n1.0\n5.753059 3.846989 0.000000\n-5.753059 3.846989 0.000000\n0.000000 3.795474 10.775624\nDy Mo O\n4 6 24\ndirect\n0.544072 0.788326 0.908814 Dy\n0.455928 0.211674 0.091186 Dy\n0.211674 0.455928 0.591186 Dy\n0.788326 0.544072 0.408814 Dy\n0.745606 0.961840 0.550858 Mo\n0.254394 0.038160 0.449142 Mo\n0.038160 0.254394 0.949142 Mo\n0.961840 0.745606 0.050858 Mo\n0.631276 0.368724 0.750000 Mo\n0.368724 0.631276 0.250000 Mo\n0.576024 0.158180 0.892338 O\n0.423976 0.841820 0.107662 O\n0.841820 0.423976 0.607662 O\n0.158180 0.576024 0.392338 O\n0.376082 0.293499 0.717424 O\n0.623918 0.706501 0.282576 O\n0.706501 0.623918 0.782576 O\n0.293499 0.376082 0.217424 O\n0.583603 0.683508 0.537918 O\n0.416397 0.316492 0.462082 O\n0.316492 0.416397 0.962082 O\n0.683508 0.583603 0.037918 O\n0.897754 0.975064 0.923265 O\n0.102246 0.024936 0.076735 O\n0.024936 0.102246 0.576735 O\n0.975064 0.897754 0.423265 O\n0.594688 0.949910 0.701009 O\n0.405312 0.050090 0.298991 O\n0.050090 0.405312 0.798991 O\n0.949910 0.594688 0.201009 O\n0.267878 0.831676 0.558839 O\n0.732122 0.168324 0.441161 O\n0.168324 0.732122 0.941161 O\n0.831676 0.267878 0.058839 O\n",
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{
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"structure_string": "Te2 Mo2 W2 S6\n1.0\n1.637576 -2.836364 0.000000\n1.637576 2.836364 0.000000\n0.000000 0.000000 37.201057\nTe Mo W S\n2 2 2 6\ndirect\n0.333333 0.666667 0.709653 Te\n0.333333 0.666667 0.605485 Te\n0.333333 0.666667 0.093918 Mo\n0.666667 0.333333 0.281803 Mo\n0.333333 0.666667 0.469599 W\n0.666667 0.333333 0.657603 W\n0.333333 0.666667 0.323150 S\n0.666667 0.333333 0.052568 S\n0.666667 0.333333 0.428103 S\n0.666667 0.333333 0.135296 S\n0.666667 0.333333 0.511115 S\n0.333333 0.666667 0.240453 S\n",
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{
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{
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{
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}