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{
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{
"id": "mp-16085",
"created_at": "2022-09-04T14:39:08.199151Z",
"structure_string": "Nd6 Co58 Si8 B20\n1.0\n11.177082 0.000000 0.000000\n0.000000 11.177082 0.000000\n0.000000 0.000000 7.851189\nNd Co Si B\n6 58 8 20\ndirect\n0.250000 0.750000 0.000000 Nd\n0.250000 0.250000 0.000000 Nd\n0.750000 0.750000 0.000000 Nd\n0.750000 0.250000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.500000 0.500000 0.500000 Nd\n0.338218 0.675014 0.337214 Co\n0.274561 0.000000 0.525328 Co\n0.500000 0.774561 0.525328 Co\n0.500000 0.225439 0.525328 Co\n0.836351 0.500000 0.971549 Co\n0.000000 0.663649 0.971549 Co\n0.000000 0.336351 0.971549 Co\n0.163649 0.500000 0.971549 Co\n0.663649 0.000000 0.028451 Co\n0.336351 0.000000 0.028451 Co\n0.500000 0.836351 0.028451 Co\n0.500000 0.163649 0.028451 Co\n0.886225 0.386225 0.252453 Co\n0.886225 0.613775 0.252453 Co\n0.113775 0.386225 0.252453 Co\n0.113775 0.613775 0.252453 Co\n0.613775 0.886225 0.747547 Co\n0.386225 0.113775 0.747547 Co\n0.386225 0.886225 0.747547 Co\n0.613775 0.113775 0.747547 Co\n0.890534 0.390534 0.698229 Co\n0.890534 0.609466 0.698229 Co\n0.109466 0.390534 0.698229 Co\n0.109466 0.609466 0.698229 Co\n0.609466 0.890534 0.301771 Co\n0.390534 0.109466 0.301771 Co\n0.390534 0.890534 0.301771 Co\n0.609466 0.109466 0.301771 Co\n0.338218 0.324986 0.337214 Co\n0.824986 0.161782 0.337214 Co\n0.175014 0.838218 0.337214 Co\n0.661782 0.675014 0.337214 Co\n0.161782 0.824986 0.662786 Co\n0.838218 0.175014 0.662786 Co\n0.324986 0.338218 0.662786 Co\n0.610241 0.500000 0.888909 Co\n0.161782 0.175014 0.662786 Co\n0.675014 0.338218 0.662786 Co\n0.324986 0.661782 0.662786 Co\n0.838218 0.824986 0.662786 Co\n0.725439 0.000000 0.525328 Co\n0.000000 0.889759 0.888909 Co\n0.175014 0.161782 0.337214 Co\n0.824986 0.838218 0.337214 Co\n0.000000 0.110241 0.888909 Co\n0.389759 0.500000 0.888909 Co\n0.500000 0.000000 0.531222 Co\n0.000000 0.500000 0.468778 Co\n0.110241 0.000000 0.111091 Co\n0.225439 0.500000 0.474672 Co\n0.000000 0.274561 0.474672 Co\n0.000000 0.725439 0.474672 Co\n0.774561 0.500000 0.474672 Co\n0.500000 0.610241 0.111091 Co\n0.500000 0.389759 0.111091 Co\n0.889759 0.000000 0.111091 Co\n0.675014 0.661782 0.662786 Co\n0.661782 0.324986 0.337214 Co\n0.500000 0.681487 0.824215 Si\n0.318513 0.500000 0.175785 Si\n0.000000 0.181487 0.175785 Si\n0.000000 0.818513 0.175785 Si\n0.681487 0.500000 0.175785 Si\n0.181487 0.000000 0.824215 Si\n0.818513 0.000000 0.824215 Si\n0.500000 0.318513 0.824215 Si\n0.686179 0.186179 0.517668 B\n0.313821 0.813821 0.517668 B\n0.313821 0.186179 0.517668 B\n0.686179 0.813821 0.517668 B\n0.186179 0.686179 0.482332 B\n0.186179 0.313821 0.482332 B\n0.500000 0.255870 0.261928 B\n0.500000 0.744130 0.261928 B\n0.244130 0.000000 0.261928 B\n0.755870 0.000000 0.261928 B\n0.255870 0.500000 0.738072 B\n0.000000 0.244130 0.738072 B\n0.000000 0.755870 0.738072 B\n0.744130 0.500000 0.738072 B\n0.500000 0.000000 0.148547 B\n0.000000 0.500000 0.851453 B\n0.500000 0.000000 0.893116 B\n0.000000 0.500000 0.106884 B\n0.813821 0.686179 0.482332 B\n0.813821 0.313821 0.482332 B\n",
"nsites": 92,
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"elements": [
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"B"
],
"chemical_system": "B-Co-Nd-Si",
"density": 7.998543781300522,
"density_atomic": 0.09379841957560316,
"volume": 980.8267603682427,
"volume_molar": 6.420300882730812,
"formula_full": "Nd6 Co58 Si8 B20",
"formula_reduced": "Nd3Co29(Si2B5)2",
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"energy": -653.90423347,
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"updated_at": "2021-11-28T01:34:42.574000Z",
"spacegroup": 129
},
{
"id": "mp-1182382",
"created_at": "2022-09-04T14:39:07.286344Z",
"structure_string": "Ca2 O20\n1.0\n5.608848 0.000000 0.000000\n0.000000 5.608848 0.000000\n0.000000 0.000000 8.405030\nCa O\n2 20\ndirect\n0.000000 0.000000 0.250000 Ca\n0.000000 0.000000 0.750000 Ca\n0.500000 0.500000 0.323102 O\n0.500000 0.500000 0.823102 O\n0.500000 0.500000 0.676898 O\n0.500000 0.500000 0.176898 O\n0.113188 0.338247 0.423927 O\n0.886812 0.661753 0.423927 O\n0.661753 0.113188 0.423927 O\n0.338247 0.886812 0.423927 O\n0.886812 0.338247 0.923927 O\n0.113188 0.661753 0.923927 O\n0.338247 0.113188 0.923927 O\n0.661753 0.886812 0.923927 O\n0.886812 0.661753 0.576073 O\n0.113188 0.338247 0.576073 O\n0.338247 0.886812 0.576073 O\n0.661753 0.113188 0.576073 O\n0.113188 0.661753 0.076073 O\n0.886812 0.338247 0.076073 O\n0.661753 0.886812 0.076073 O\n0.338247 0.113188 0.076073 O\n",
"nsites": 22,
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"elements": [
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"chemical_system": "Ca-O",
"density": 2.5129207775745135,
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"formula_full": "Ca2 O20",
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"energy": -115.10530552,
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"updated_at": "2021-11-28T01:34:36.571000Z",
"spacegroup": 124
},
{
"id": "mp-1233210",
"created_at": "2022-09-04T14:39:06.644807Z",
"structure_string": "Mg1 Fe7 Ni6 O16\n1.0\n4.304294 -4.229357 -0.041737\n-4.262157 -0.012483 -4.288749\n8.649600 4.228013 -4.377757\nMg Fe Ni O\n1 7 6 16\ndirect\n0.066111 0.461616 0.341536 Mg\n0.325631 0.711585 0.081775 Fe\n0.023554 0.934922 0.835134 Fe\n0.579598 0.964485 0.330888 Fe\n0.206253 0.151683 0.076336 Fe\n0.657289 0.417895 0.158537 Fe\n0.539887 0.943234 0.827611 Fe\n0.024241 0.438393 0.839706 Fe\n0.067326 0.966098 0.338903 Ni\n0.308062 0.691105 0.573948 Ni\n0.795443 0.692201 0.571226 Ni\n0.308085 0.207339 0.575041 Ni\n0.800632 0.202042 0.583145 Ni\n0.537196 0.439408 0.829014 Ni\n0.445459 0.599616 0.217406 O\n0.191583 0.833507 0.458668 O\n0.683960 0.850417 0.464199 O\n0.161192 0.324592 0.472558 O\n0.977487 0.607449 0.214175 O\n0.445767 0.085020 0.216918 O\n0.682728 0.319952 0.465370 O\n0.939387 0.100113 0.234819 O\n0.174918 0.822070 0.939915 O\n0.429589 0.578879 0.702013 O\n0.653507 0.804819 0.932025 O\n0.164017 0.301755 0.937902 O\n0.923109 0.579500 0.711761 O\n0.411764 0.063721 0.711366 O\n0.912827 0.056921 0.709167 O\n0.625898 0.297581 0.961438 O\n",
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"elements": [
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],
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"density": 5.397521485546576,
"density_atomic": 0.09528696974445242,
"volume": 314.83843048484175,
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"formula_full": "Mg1 Fe7 Ni6 O16",
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"spacegroup": 1
},
{
"id": "mp-764581",
"created_at": "2022-09-04T14:39:08.064228Z",
"structure_string": "Li6 V3 Fe3 P6 O24 F6\n1.0\n5.224733 0.000000 0.000000\n-2.378356 7.019857 0.000000\n-0.638746 -1.373719 14.941114\nLi V Fe P O F\n6 3 3 6 24 6\ndirect\n0.935707 0.016538 0.204782 Li\n0.731073 0.649220 0.461548 Li\n0.396879 0.315738 0.128195 Li\n0.603121 0.684262 0.871805 Li\n0.268927 0.350780 0.538452 Li\n0.064293 0.983462 0.795218 Li\n0.000000 0.500000 0.000000 V\n0.666503 0.666755 0.666688 V\n0.333497 0.333245 0.333312 V\n0.000000 0.000000 0.000000 Fe\n0.666867 0.166807 0.666651 Fe\n0.333133 0.833193 0.333349 Fe\n0.891040 0.451728 0.213733 P\n0.775753 0.214894 0.453212 P\n0.557191 0.117399 0.880035 P\n0.442809 0.882601 0.119965 P\n0.224247 0.785106 0.546788 P\n0.108960 0.548272 0.786267 P\n0.987600 0.347722 0.737342 O\n0.861312 0.210803 0.553268 O\n0.761570 0.001782 0.887958 O\n0.654040 0.014237 0.403994 O\n0.805487 0.457597 0.113857 O\n0.952248 0.670266 0.583963 O\n0.907589 0.665672 0.778535 O\n0.618539 0.336670 0.250344 O\n0.677220 0.318264 0.928802 O\n0.574401 0.332197 0.445178 O\n0.472207 0.123192 0.780354 O\n0.714043 0.996358 0.081546 O\n0.285957 0.003642 0.918454 O\n0.527793 0.876808 0.219646 O\n0.425599 0.667803 0.554822 O\n0.322780 0.681736 0.071198 O\n0.381461 0.663330 0.749656 O\n0.092411 0.334328 0.221465 O\n0.047752 0.329734 0.416037 O\n0.194513 0.542403 0.886143 O\n0.345960 0.985763 0.596006 O\n0.238430 0.998218 0.112042 O\n0.138688 0.789197 0.446732 O\n0.012400 0.652278 0.262658 O\n0.846292 0.714070 0.975794 F\n0.820709 0.955180 0.690732 F\n0.512830 0.378275 0.642478 F\n0.487170 0.621725 0.357522 F\n0.179291 0.044820 0.309268 F\n0.153708 0.285930 0.024206 F\n",
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],
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"density": 3.169074092449063,
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"volume": 547.9934231789989,
"volume_molar": 6.875194854037871,
"formula_full": "Li6 V3 Fe3 P6 O24 F6",
"formula_reduced": "Li2VFeP2(O4F)2",
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"energy": -356.13751223,
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"updated_at": "2021-11-28T01:34:44.331000Z",
"spacegroup": 2
},
{
"id": "mp-1080128",
"created_at": "2022-09-04T14:39:08.072084Z",
"structure_string": "Sr2 Mn2 Sb2 F2\n1.0\n4.451885 0.000000 0.000000\n0.000000 4.451885 0.000000\n0.000000 0.000000 9.603600\nSr Mn Sb F\n2 2 2 2\ndirect\n0.000000 0.500000 0.867053 Sr\n0.500000 0.000000 0.132947 Sr\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.312461 Sb\n0.500000 0.000000 0.687539 Sb\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 8,
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"elements": [
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"Sb",
"F"
],
"chemical_system": "F-Mn-Sb-Sr",
"density": 4.943436323488302,
"density_atomic": 0.04203083806474368,
"volume": 190.33643791915162,
"volume_molar": 14.327910261326657,
"formula_full": "Sr2 Mn2 Sb2 F2",
"formula_reduced": "SrMnSbF",
"formula_anonymous": "ABCD",
"energy": -48.52090411,
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},
{
"id": "mp-1200481",
"created_at": "2022-09-04T14:39:06.863318Z",
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"id": "mp-1099868",
"created_at": "2022-09-04T14:39:10.081485Z",
"structure_string": "K8 Na24 V16 Mo16 O80\n1.0\n0.001950 0.064099 11.331494\n11.662943 -0.019787 0.002075\n-5.858246 14.690835 -5.579500\nK Na V Mo O\n8 24 16 16 80\ndirect\n0.306827 0.070658 0.117611 K\n0.307002 0.570828 0.117322 K\n0.805897 0.071522 0.117343 K\n0.805736 0.570833 0.116965 K\n0.185430 0.925205 0.877255 K\n0.055311 0.796486 0.117611 K\n0.557463 0.296770 0.116548 K\n0.557255 0.795993 0.117003 K\n0.305105 0.070940 0.608852 Na\n0.305750 0.570576 0.608918 Na\n0.805663 0.071017 0.609028 Na\n0.805280 0.571039 0.609175 Na\n0.198628 0.432500 0.394536 Na\n0.196232 0.427788 0.888658 Na\n0.199631 0.931971 0.395476 Na\n0.700574 0.433795 0.396691 Na\n0.695876 0.427818 0.888189 Na\n0.700013 0.933359 0.396852 Na\n0.696827 0.928546 0.888474 Na\n0.055086 0.290641 0.106410 Na\n0.054763 0.288261 0.607570 Na\n0.054534 0.786925 0.606254 Na\n0.555649 0.288197 0.609065 Na\n0.555192 0.787834 0.608861 Na\n0.449962 0.213839 0.397015 Na\n0.446785 0.209648 0.888878 Na\n0.450726 0.713361 0.396717 Na\n0.445628 0.710072 0.888721 Na\n0.950018 0.213286 0.396833 Na\n0.947568 0.210233 0.889559 Na\n0.949698 0.713579 0.396872 Na\n0.946010 0.710207 0.889248 Na\n0.111293 0.094853 0.257111 V\n0.100173 0.086904 0.743939 V\n0.109108 0.585835 0.254583 V\n0.099918 0.578811 0.746049 V\n0.612011 0.090955 0.257482 V\n0.603569 0.086871 0.747657 V\n0.610094 0.589085 0.257455 V\n0.600884 0.584115 0.746929 V\n0.355979 0.414800 0.255450 V\n0.351225 0.411916 0.746877 V\n0.361069 0.917360 0.257620 V\n0.354788 0.913081 0.743841 V\n0.863379 0.416476 0.257483 V\n0.850805 0.411679 0.747831 V\n0.861676 0.916803 0.257062 V\n0.849768 0.913193 0.747746 V\n0.999787 0.998597 0.996588 Mo\n0.006891 0.000224 0.500228 Mo\n0.000030 0.496024 0.994353 Mo\n0.007630 0.499981 0.501352 Mo\n0.499268 0.996057 0.993224 Mo\n0.507304 0.000249 0.501170 Mo\n0.499682 0.495800 0.992967 Mo\n0.506231 0.499427 0.500390 Mo\n0.250628 0.248524 0.995206 Mo\n0.257423 0.251130 0.501133 Mo\n0.249901 0.746422 0.994754 Mo\n0.257497 0.749857 0.499515 Mo\n0.751467 0.247869 0.994550 Mo\n0.757000 0.251075 0.500842 Mo\n0.749119 0.746642 0.992584 Mo\n0.757047 0.751074 0.501135 Mo\n0.124130 0.116893 0.483237 O\n0.118152 0.122073 0.986982 O\n0.124619 0.617149 0.484445 O\n0.118286 0.613467 0.979763 O\n0.624314 0.116990 0.484116 O\n0.617826 0.113378 0.977495 O\n0.624233 0.616884 0.484083 O\n0.617230 0.613936 0.977711 O\n0.130640 0.377566 0.007195 O\n0.141206 0.384302 0.519351 O\n0.128773 0.876325 0.007373 O\n0.140612 0.883562 0.516917 O\n0.629929 0.375961 0.002727 O\n0.640236 0.383640 0.517958 O\n0.628074 0.875278 0.001579 O\n0.640941 0.884088 0.518980 O\n0.374325 0.117057 0.483979 O\n0.370074 0.117040 0.981471 O\n0.373412 0.615499 0.482070 O\n0.368412 0.613769 0.979578 O\n0.873525 0.116647 0.483022 O\n0.869571 0.116831 0.981075 O\n0.874687 0.617369 0.484592 O\n0.866999 0.613072 0.977954 O\n0.378856 0.376975 0.002319 O\n0.391260 0.385136 0.519443 O\n0.380779 0.876094 0.004973 O\n0.390507 0.884357 0.517795 O\n0.884439 0.377218 0.008249 O\n0.891183 0.385111 0.519404 O\n0.879198 0.878475 0.004883 O\n0.891038 0.885161 0.518895 O\n0.072501 0.097207 0.145192 O\n0.077717 0.111227 0.641696 O\n0.072574 0.587060 0.143313 O\n0.081224 0.605380 0.644313 O\n0.574502 0.084114 0.143597 O\n0.582560 0.106168 0.643452 O\n0.572513 0.582831 0.143614 O\n0.580872 0.604448 0.643120 O\n0.437789 0.388445 0.356770 O\n0.435146 0.393364 0.850417 O\n0.442858 0.888603 0.357492 O\n0.429971 0.896309 0.849434 O\n0.945015 0.388609 0.357986 O\n0.934861 0.392862 0.851357 O\n0.944361 0.887663 0.356556 O\n0.931161 0.896612 0.852678 O\n0.326791 0.308201 0.142844 O\n0.332467 0.287698 0.643222 O\n0.324024 0.809047 0.144304 O\n0.336899 0.786604 0.641662 O\n0.827037 0.309345 0.143582 O\n0.830487 0.288131 0.643402 O\n0.822133 0.809675 0.142801 O\n0.831069 0.788607 0.644099 O\n0.194780 0.220480 0.358558 O\n0.182573 0.203818 0.851560 O\n0.195794 0.712820 0.355703 O\n0.186170 0.694916 0.851745 O\n0.694336 0.219804 0.357680 O\n0.688978 0.207870 0.851731 O\n0.692715 0.718427 0.357678 O\n0.685507 0.706798 0.850324 O\n0.457124 0.055230 0.267596 O\n0.439557 0.054099 0.747093 O\n0.453901 0.553731 0.266959 O\n0.436678 0.551422 0.747660 O\n0.956968 0.054969 0.266697 O\n0.938624 0.049736 0.747459 O\n0.954433 0.557450 0.267306 O\n0.935714 0.550340 0.747492 O\n0.192574 0.446975 0.255785 O\n0.185583 0.440522 0.745830 O\n0.205742 0.964860 0.265769 O\n0.188864 0.949399 0.733465 O\n0.707300 0.461289 0.267039 O\n0.686529 0.445643 0.747787 O\n0.706962 0.962158 0.267529 O\n0.685835 0.946321 0.747422 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"V",
"Mo",
"O"
],
"chemical_system": "K-Mo-Na-O-V",
"density": 3.8384812850784993,
"density_atomic": 0.07405972205527125,
"volume": 1944.376727373239,
"volume_molar": 8.131465515770687,
"formula_full": "K8 Na24 V16 Mo16 O80",
"formula_reduced": "KNa3V2(MoO5)2",
"formula_anonymous": "AB2C2D3E10",
"energy": -1054.42897369,
"energy_per_atom": -7.322423428402778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -921.03697369,
"band_gap": 0.5920000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9470977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.822000Z",
"spacegroup": 1
}
]
}