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{
"id": "mp-760837",
"created_at": "2022-09-04T14:46:55.026842Z",
"structure_string": "Rb3 Nb20 O34\n1.0\n6.082524 0.000000 0.000000\n0.000000 10.534261 0.000000\n0.000000 3.493853 13.107872\nRb Nb O\n3 20 34\ndirect\n0.000000 0.128967 0.560712 Rb\n0.500000 0.357304 0.430785 Rb\n0.500000 0.662247 0.558347 Rb\n0.772197 0.046303 0.088033 Nb\n0.500000 0.054862 0.330230 Nb\n0.227803 0.046303 0.088033 Nb\n0.000000 0.240386 0.269748 Nb\n0.000000 0.180602 0.912312 Nb\n0.500000 0.317804 0.088800 Nb\n0.500000 0.255161 0.729239 Nb\n0.728441 0.546829 0.089191 Nb\n0.000000 0.560118 0.329126 Nb\n0.000000 0.439999 0.671353 Nb\n0.271559 0.546829 0.089191 Nb\n0.000000 0.819254 0.088748 Nb\n0.728476 0.452772 0.911415 Nb\n0.271524 0.452772 0.911415 Nb\n0.500000 0.746306 0.270738 Nb\n0.000000 0.757416 0.727882 Nb\n0.500000 0.681635 0.911743 Nb\n0.500000 0.946504 0.673799 Nb\n0.773121 0.952677 0.912797 Nb\n0.226879 0.952677 0.912797 Nb\n0.000000 0.111185 0.184410 O\n0.500000 0.104958 0.183918 O\n0.751552 0.134229 0.370207 O\n0.000000 0.374501 0.366778 O\n0.753650 0.355562 0.183919 O\n0.747158 0.145344 0.813924 O\n0.248448 0.134229 0.370207 O\n0.500000 0.131472 0.622802 O\n0.745083 0.371030 0.624481 O\n0.246350 0.355562 0.183919 O\n0.000000 0.607027 0.183178 O\n0.000000 0.392696 0.817818 O\n0.252842 0.145344 0.813924 O\n0.749487 0.250780 0.000153 O\n0.254917 0.371030 0.624481 O\n0.500000 0.392026 0.815894 O\n0.250513 0.250780 0.000153 O\n0.000000 0.499631 0.000323 O\n0.500000 0.607341 0.184623 O\n0.739229 0.624318 0.372054 O\n0.000000 0.624868 0.632816 O\n0.742936 0.852657 0.184970 O\n0.753727 0.645042 0.816352 O\n0.260771 0.624318 0.372054 O\n0.500000 0.870106 0.370057 O\n0.753812 0.873017 0.631698 O\n0.257064 0.852657 0.184970 O\n0.000000 0.891174 0.815724 O\n0.750040 0.748719 0.000742 O\n0.246273 0.645042 0.816352 O\n0.246188 0.873017 0.631698 O\n0.500000 0.894024 0.820196 O\n0.249960 0.748719 0.000742 O\n0.500000 0.000342 0.000301 O\n",
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"elements": [
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"spacegroup": 6
},
{
"id": "mp-755112",
"created_at": "2022-09-04T14:46:55.188660Z",
"structure_string": "Li5 Mn3 P4 O16\n1.0\n4.778429 -0.036251 0.000035\n-0.079355 10.546948 0.000054\n0.000045 0.000030 6.009612\nLi Mn P O\n5 3 4 16\ndirect\n0.998355 0.011293 0.007713 Li\n0.998395 0.011305 0.492283 Li\n0.492329 0.493552 0.492472 Li\n0.492388 0.493548 0.007518 Li\n0.983546 0.279054 0.249993 Li\n0.016526 0.721253 0.750179 Mn\n0.501215 0.223491 0.749962 Mn\n0.510188 0.782374 0.250036 Mn\n0.078533 0.589456 0.250023 P\n0.427656 0.096493 0.249978 P\n0.589432 0.908990 0.750000 P\n0.908648 0.403499 0.749986 P\n0.193324 0.454069 0.249927 O\n0.216474 0.662126 0.046248 O\n0.216434 0.662046 0.453854 O\n0.228462 0.399904 0.749962 O\n0.269396 0.904251 0.749975 O\n0.299232 0.164624 0.039820 O\n0.299224 0.164648 0.460112 O\n0.290581 0.960706 0.250002 O\n0.717462 0.045327 0.749951 O\n0.722496 0.838090 0.545866 O\n0.722453 0.838149 0.954191 O\n0.746890 0.095672 0.249981 O\n0.757299 0.596586 0.249983 O\n0.766621 0.330102 0.549128 O\n0.766648 0.330075 0.950836 O\n0.789789 0.539317 0.750018 O\n",
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"elements": [
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"formula_full": "Li5 Mn3 P4 O16",
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"energy": -211.06903184,
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{
"id": "mp-759247",
"created_at": "2022-09-04T14:46:55.262372Z",
"structure_string": "Fe12 O12 F12\n1.0\n3.095875 0.000000 0.000000\n0.000000 9.498173 0.000000\n0.000000 0.134087 14.282076\nFe O F\n12 12 12\ndirect\n0.000000 0.986134 0.995935 Fe\n0.000000 0.990930 0.336037 Fe\n0.000000 0.991432 0.660354 Fe\n0.500000 0.710222 0.163458 Fe\n0.500000 0.770509 0.499332 Fe\n0.500000 0.775290 0.828962 Fe\n0.000000 0.495285 0.324667 Fe\n0.000000 0.489890 0.000090 Fe\n0.000000 0.484154 0.666909 Fe\n0.500000 0.273169 0.165692 Fe\n0.500000 0.252353 0.520979 Fe\n0.500000 0.275033 0.833696 Fe\n0.500000 0.901365 0.599403 O\n0.500000 0.901176 0.940370 O\n0.000000 0.856500 0.767874 O\n0.000000 0.849146 0.428261 O\n0.000000 0.654106 0.237524 O\n0.500000 0.595049 0.059731 O\n0.500000 0.397775 0.274012 O\n0.500000 0.401655 0.934627 O\n0.500000 0.415390 0.599262 O\n0.000000 0.340040 0.102313 O\n0.000000 0.347272 0.766708 O\n0.000000 0.151429 0.565960 O\n0.500000 0.909130 0.265071 F\n0.000000 0.848346 0.107980 F\n0.000000 0.656345 0.561556 F\n0.000000 0.656507 0.891396 F\n0.500000 0.595090 0.405006 F\n0.500000 0.604138 0.729362 F\n0.000000 0.344083 0.436019 F\n0.000000 0.142943 0.235113 F\n0.000000 0.149581 0.901195 F\n0.500000 0.090107 0.069730 F\n0.500000 0.099222 0.392004 F\n0.500000 0.099203 0.733410 F\n",
"nsites": 36,
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"elements": [
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"O",
"F"
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"chemical_system": "F-Fe-O",
"density": 4.310285506443321,
"density_atomic": 0.08572108674612038,
"volume": 419.9666775879893,
"volume_molar": 7.025273463734469,
"formula_full": "Fe12 O12 F12",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -257.06169967,
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"spacegroup": 6
},
{
"id": "mp-706869",
"created_at": "2022-09-04T14:46:55.402340Z",
"structure_string": "La12 Th6 Ta6 Cl18 O36\n1.0\n16.449855 0.000000 0.000000\n0.000000 9.447423 0.000000\n0.000000 4.723679 8.182818\nLa Th Ta Cl O\n12 6 6 18 36\ndirect\n0.500000 0.592583 0.086558 La\n0.833271 0.317881 0.593787 La\n0.166729 0.317881 0.593787 La\n0.000000 0.916459 0.677378 La\n0.834248 0.087897 0.317935 La\n0.500000 0.091797 0.314266 La\n0.165752 0.087897 0.317935 La\n0.667628 0.681047 0.406301 La\n0.332372 0.681047 0.406301 La\n0.000000 0.404473 0.911641 La\n0.333348 0.405695 0.911573 La\n0.666652 0.405695 0.911573 La\n0.832655 0.585820 0.087503 Th\n0.167345 0.585820 0.087503 Th\n0.500000 0.327016 0.588215 Th\n0.665876 0.912400 0.673947 Th\n0.334124 0.912400 0.673947 Th\n0.000000 0.675991 0.415133 Th\n0.000000 0.334192 0.334990 Ta\n0.666589 0.332154 0.334163 Ta\n0.333411 0.332154 0.334163 Ta\n0.833299 0.666157 0.667951 Ta\n0.500000 0.666405 0.667240 Ta\n0.166701 0.666157 0.667951 Ta\n0.000000 0.759892 0.050347 Cl\n0.667462 0.762835 0.043345 Cl\n0.332538 0.762835 0.043345 Cl\n0.000000 0.191112 0.759898 Cl\n0.665291 0.187973 0.760117 Cl\n0.334709 0.187973 0.760117 Cl\n0.831842 0.948345 0.811510 Cl\n0.500000 0.956915 0.806336 Cl\n0.168158 0.948345 0.811510 Cl\n0.000000 0.044538 0.193237 Cl\n0.667155 0.048869 0.192306 Cl\n0.332845 0.048869 0.192306 Cl\n0.834505 0.805891 0.236927 Cl\n0.500000 0.807505 0.242381 Cl\n0.165495 0.805891 0.236927 Cl\n0.500000 0.239876 0.947686 Cl\n0.833608 0.241146 0.950345 Cl\n0.166392 0.241146 0.950345 Cl\n0.077771 0.484491 0.361750 O\n0.745434 0.480149 0.357043 O\n0.413101 0.472112 0.371506 O\n0.922229 0.484491 0.361750 O\n0.586899 0.472112 0.371506 O\n0.254566 0.480149 0.357043 O\n0.920801 0.369909 0.157262 O\n0.589648 0.363153 0.159628 O\n0.079199 0.369909 0.157262 O\n0.747872 0.368634 0.156721 O\n0.410352 0.363153 0.159628 O\n0.252128 0.368634 0.156721 O\n0.921110 0.160296 0.476795 O\n0.257676 0.152066 0.480956 O\n0.078890 0.160296 0.476795 O\n0.587719 0.155263 0.485219 O\n0.742324 0.152066 0.480956 O\n0.412281 0.155263 0.485219 O\n0.753293 0.843101 0.528034 O\n0.420690 0.843997 0.525748 O\n0.087991 0.837421 0.519563 O\n0.912009 0.837421 0.519563 O\n0.579310 0.843997 0.525748 O\n0.246707 0.843101 0.528034 O\n0.909225 0.632245 0.848121 O\n0.420601 0.641244 0.838002 O\n0.754472 0.640613 0.844937 O\n0.579399 0.641244 0.838002 O\n0.090775 0.632245 0.848121 O\n0.245528 0.640613 0.844937 O\n0.577106 0.518273 0.635288 O\n0.914413 0.525302 0.631792 O\n0.756423 0.523246 0.636270 O\n0.422894 0.518273 0.635288 O\n0.243577 0.523246 0.636270 O\n0.085587 0.525302 0.631792 O\n",
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"volume": 1271.6814225395985,
"volume_molar": 9.818262215910899,
"formula_full": "La12 Th6 Ta6 Cl18 O36",
"formula_reduced": "La2ThTa(ClO2)3",
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},
{
"id": "mp-1100708",
"created_at": "2022-09-04T14:46:56.257019Z",
"structure_string": "Mg10 Si12\n1.0\n4.031728 0.000000 0.000000\n0.000000 6.583145 0.000000\n0.000000 1.363693 15.112809\nMg Si\n10 12\ndirect\n0.500000 0.994927 0.037111 Mg\n0.500000 0.173548 0.469207 Mg\n0.000000 0.103051 0.329427 Mg\n0.000000 0.844685 0.533703 Mg\n0.000000 0.701037 0.961375 Mg\n0.000000 0.295990 0.123323 Mg\n0.000000 0.520873 0.387339 Mg\n0.000000 0.322798 0.616320 Mg\n0.000000 0.230130 0.885723 Mg\n0.000000 0.763180 0.206149 Mg\n0.500000 0.392628 0.989623 Si\n0.500000 0.566874 0.840449 Si\n0.500000 0.004227 0.646385 Si\n0.500000 0.565426 0.511255 Si\n0.500000 0.059854 0.210696 Si\n0.500000 0.265018 0.751207 Si\n0.500000 0.622262 0.665903 Si\n0.500000 0.409596 0.263195 Si\n0.500000 0.603138 0.109964 Si\n0.000000 0.793479 0.747572 Si\n0.500000 0.942096 0.853191 Si\n0.500000 0.825453 0.364382 Si\n",
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},
{
"id": "mp-761176",
"created_at": "2022-09-04T14:46:56.380562Z",
"structure_string": "Mn4 Fe4 Co4 P12 O48\n1.0\n5.952467 0.000000 0.000000\n0.000000 9.885128 0.000000\n0.000000 0.017662 14.608884\nMn Fe Co P O\n4 4 4 12 48\ndirect\n0.000000 0.216125 0.812935 Mn\n0.000000 0.216793 0.481729 Mn\n0.500000 0.284321 0.647885 Mn\n0.000000 0.715232 0.021096 Mn\n0.000000 0.225461 0.154731 Fe\n0.500000 0.275477 0.987271 Fe\n0.500000 0.275540 0.321735 Fe\n0.000000 0.728935 0.344476 Fe\n0.000000 0.721148 0.683623 Co\n0.500000 0.778141 0.517401 Co\n0.500000 0.782568 0.849675 Co\n0.500000 0.772000 0.176715 Co\n0.500000 0.098258 0.804236 P\n0.500000 0.097328 0.473439 P\n0.500000 0.096787 0.139469 P\n0.000000 0.401461 0.972519 P\n0.000000 0.400685 0.307328 P\n0.000000 0.400730 0.639125 P\n0.500000 0.602392 0.362330 P\n0.500000 0.597114 0.027056 P\n0.500000 0.598516 0.693895 P\n0.000000 0.902440 0.858157 P\n0.000000 0.901803 0.528260 P\n0.000000 0.899870 0.194073 P\n0.000000 0.053506 0.882669 O\n0.000000 0.053705 0.551244 O\n0.000000 0.051482 0.213236 O\n0.500000 0.121683 0.576626 O\n0.500000 0.118901 0.908007 O\n0.500000 0.120267 0.242596 O\n0.298614 0.172713 0.756622 O\n0.701386 0.172713 0.756622 O\n0.300128 0.172145 0.423826 O\n0.699872 0.172145 0.423826 O\n0.298595 0.169854 0.090514 O\n0.701405 0.169854 0.090514 O\n0.796045 0.329907 0.925984 O\n0.203955 0.329907 0.925984 O\n0.798841 0.326455 0.258850 O\n0.201159 0.326455 0.258850 O\n0.798493 0.327873 0.591014 O\n0.201507 0.327873 0.591014 O\n0.000000 0.379146 0.743157 O\n0.000000 0.381550 0.076918 O\n0.000000 0.378022 0.411352 O\n0.500000 0.447418 0.051893 O\n0.500000 0.450141 0.380818 O\n0.500000 0.446946 0.717909 O\n0.000000 0.554636 0.950983 O\n0.000000 0.551229 0.286543 O\n0.000000 0.552705 0.616842 O\n0.500000 0.618843 0.924071 O\n0.500000 0.614717 0.589528 O\n0.500000 0.625232 0.257549 O\n0.299271 0.671522 0.076919 O\n0.700729 0.671522 0.076919 O\n0.296789 0.673847 0.409741 O\n0.703211 0.673847 0.409741 O\n0.296817 0.671849 0.741742 O\n0.703183 0.671849 0.741742 O\n0.796103 0.828575 0.576007 O\n0.203897 0.828575 0.576007 O\n0.795731 0.829170 0.905194 O\n0.204269 0.829170 0.905194 O\n0.799454 0.828312 0.243884 O\n0.200546 0.828312 0.243884 O\n0.000000 0.885592 0.753581 O\n0.000000 0.883691 0.424922 O\n0.000000 0.877780 0.089999 O\n0.500000 0.947362 0.778832 O\n0.500000 0.947459 0.450003 O\n0.500000 0.943709 0.119371 O\n",
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},
{
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{
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}