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{
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{
"id": "mp-27944",
"created_at": "2022-09-04T14:45:20.657409Z",
"structure_string": "Tl6 Ag6 Se12\n1.0\n5.243119 -9.081348 0.000000\n5.243119 9.081348 0.000000\n0.000000 0.000000 7.430704\nTl Ag Se\n6 6 12\ndirect\n0.000000 0.000000 0.250000 Tl\n0.000000 0.000000 0.750000 Tl\n0.333333 0.666667 0.250000 Tl\n0.333333 0.666667 0.750000 Tl\n0.666667 0.333333 0.750000 Tl\n0.666667 0.333333 0.250000 Tl\n0.290536 0.290536 0.750000 Ag\n0.000000 0.290536 0.250000 Ag\n0.709464 0.709464 0.250000 Ag\n0.000000 0.709464 0.750000 Ag\n0.709464 0.000000 0.750000 Ag\n0.290536 0.000000 0.250000 Ag\n0.405942 0.202971 0.500000 Se\n0.797029 0.594058 0.500000 Se\n0.797029 0.202971 0.500000 Se\n0.594058 0.797029 0.500000 Se\n0.202971 0.405942 0.500000 Se\n0.202971 0.797029 0.500000 Se\n0.405942 0.202971 0.000000 Se\n0.797029 0.594058 0.000000 Se\n0.202971 0.797029 0.000000 Se\n0.594058 0.797029 0.000000 Se\n0.202971 0.405942 0.000000 Se\n0.797029 0.202971 0.000000 Se\n",
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{
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"structure_string": "K8 Mn4 O16\n1.0\n6.113423 -0.002621 -0.290505\n-0.003410 8.143297 0.001487\n-5.007517 0.004036 10.593766\nK Mn O\n8 4 16\ndirect\n0.198233 0.719431 0.911093 K\n0.479651 0.491457 0.717320 K\n0.198122 0.780720 0.411093 K\n0.520438 0.991431 0.782676 K\n0.479626 0.008661 0.217356 K\n0.801834 0.219231 0.588953 K\n0.520442 0.508632 0.282686 K\n0.801898 0.280740 0.088922 K\n0.146703 0.250987 0.928286 Mn\n0.146674 0.248898 0.428328 Mn\n0.853256 0.750809 0.571758 Mn\n0.853330 0.749224 0.071625 Mn\n0.241639 0.065005 0.914573 O\n0.256265 0.391961 0.866230 O\n0.251833 0.207997 0.585240 O\n0.162951 0.754177 0.648338 O\n0.241612 0.435052 0.414614 O\n0.256244 0.108140 0.366305 O\n0.836934 0.254283 0.851684 O\n0.748187 0.708233 0.914768 O\n0.251913 0.291928 0.085166 O\n0.163111 0.745903 0.148267 O\n0.743626 0.891530 0.633739 O\n0.758292 0.564594 0.585395 O\n0.836914 0.245629 0.351739 O\n0.748105 0.791780 0.414823 O\n0.743793 0.608307 0.133700 O\n0.758373 0.935259 0.085326 O\n",
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"volume": 515.5476603632758,
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"formula_full": "K8 Mn4 O16",
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"formula_anonymous": "AB2C4",
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"spacegroup": 14
},
{
"id": "mp-754275",
"created_at": "2022-09-04T14:45:20.665797Z",
"structure_string": "Li4 Mn3 Co5 O16\n1.0\n2.861737 4.922853 0.000000\n-2.861737 4.922853 0.000000\n0.000000 0.029630 9.230998\nLi Mn Co O\n4 3 5 16\ndirect\n0.669667 0.669667 0.897742 Li\n0.006178 0.006178 0.999220 Li\n0.008727 0.008727 0.495203 Li\n0.332320 0.332320 0.394627 Li\n0.830288 0.830288 0.213287 Mn\n0.663069 0.173436 0.713564 Mn\n0.173436 0.663069 0.713564 Mn\n0.831220 0.338749 0.209575 Co\n0.665412 0.665412 0.481046 Co\n0.338749 0.831220 0.209575 Co\n0.173558 0.173558 0.714175 Co\n0.334515 0.334515 0.983702 Co\n0.834281 0.333964 0.599980 O\n0.520963 0.520963 0.336385 O\n0.666373 0.666373 0.106549 O\n0.000892 0.000892 0.307440 O\n0.003505 0.003505 0.810763 O\n0.333964 0.834281 0.599980 O\n0.956321 0.518593 0.339647 O\n0.518593 0.956321 0.339647 O\n0.167386 0.167386 0.105625 O\n0.838044 0.838044 0.599218 O\n0.479131 0.045007 0.842703 O\n0.045007 0.479131 0.842703 O\n0.337520 0.337520 0.606080 O\n0.669084 0.171673 0.101276 O\n0.482413 0.482413 0.842514 O\n0.171673 0.669084 0.101276 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
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"formula_full": "Li4 Mn3 Co5 O16",
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"formula_anonymous": "A3B4C5D16",
"energy": -197.06687525,
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"spacegroup": 8
},
{
"id": "mp-1651230",
"created_at": "2022-09-04T14:45:20.669515Z",
"structure_string": "Li14 Co10 O24\n1.0\n0.012010 -0.013773 6.481199\n9.940163 -0.010875 -1.247509\n-0.748249 6.403132 0.764657\nLi Co O\n14 10 24\ndirect\n0.835148 0.253950 0.168831 Li\n0.832697 0.745910 0.165300 Li\n0.070624 0.127939 0.409724 Li\n0.072043 0.624808 0.414416 Li\n0.593386 0.375059 0.925633 Li\n0.591171 0.869942 0.923192 Li\n0.751470 0.126424 0.748514 Li\n0.752494 0.618136 0.758598 Li\n0.421410 0.128986 0.085192 Li\n0.424998 0.621519 0.080163 Li\n0.241116 0.379051 0.254071 Li\n0.248140 0.873798 0.246641 Li\n0.916787 0.375548 0.573192 Li\n0.918679 0.876333 0.582928 Li\n0.335569 0.002074 0.667054 Co\n0.330978 0.501934 0.667646 Co\n0.672966 0.998111 0.329665 Co\n0.667688 0.499270 0.332393 Co\n0.160965 0.749119 0.841279 Co\n0.998062 0.502829 0.003086 Co\n0.996292 0.000817 0.004820 Co\n0.508319 0.253766 0.483448 Co\n0.519001 0.748658 0.488681 Co\n0.150594 0.252634 0.839645 Co\n0.440614 0.183861 0.776384 O\n0.429390 0.681208 0.783137 O\n0.220977 0.327899 0.554848 O\n0.221884 0.812207 0.566953 O\n0.946893 0.446760 0.279163 O\n0.941437 0.945287 0.279985 O\n0.728408 0.049510 0.050451 O\n0.719491 0.555480 0.056764 O\n0.120714 0.169322 0.107124 O\n0.123241 0.682838 0.097114 O\n0.774351 0.173946 0.449722 O\n0.773100 0.678392 0.462331 O\n0.893979 0.321614 0.876026 O\n0.905234 0.819539 0.878441 O\n0.540563 0.319094 0.223447 O\n0.547480 0.825584 0.223556 O\n0.605702 0.442029 0.615411 O\n0.622408 0.937409 0.604786 O\n0.279907 0.444078 0.936638 O\n0.264877 0.930042 0.953477 O\n0.399954 0.058147 0.376739 O\n0.385415 0.559352 0.396695 O\n0.044744 0.061146 0.728997 O\n0.058637 0.568638 0.727698 O\n",
"nsites": 48,
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],
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"volume": 412.65141966560486,
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"formula_full": "Li14 Co10 O24",
"formula_reduced": "Li7Co5O12",
"formula_anonymous": "A5B7C12",
"energy": -298.22042474,
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{
"id": "mp-1022622",
"created_at": "2022-09-04T14:45:20.672488Z",
"structure_string": "Ba1 Mg6 Zn1\n1.0\n3.054925 -7.163102 0.000000\n3.054925 7.163102 0.000000\n0.000000 0.000000 5.021025\nBa Mg Zn\n1 6 1\ndirect\n0.292766 0.707234 0.500000 Ba\n0.323414 0.197660 0.500000 Mg\n0.802340 0.676586 0.500000 Mg\n0.174348 0.318860 0.000000 Mg\n0.681140 0.825652 0.000000 Mg\n0.702847 0.297153 0.000000 Mg\n0.125142 0.874858 0.000000 Mg\n0.898012 0.101988 0.500000 Zn\n",
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"density": 2.633965321301342,
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"volume": 219.74756296431755,
"volume_molar": 16.541884447976038,
"formula_full": "Ba1 Mg6 Zn1",
"formula_reduced": "BaMg6Zn",
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"energy": -12.46880533,
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"spacegroup": 38
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{
"id": "mp-1228910",
"created_at": "2022-09-04T14:45:22.283733Z",
"structure_string": "Al2 Fe1 Ni1\n1.0\n2.895519 0.000000 0.000000\n0.000000 2.895519 0.000000\n0.000000 0.000000 5.647685\nAl Fe Ni\n2 1 1\ndirect\n0.000000 0.000000 0.739822 Al\n0.000000 0.000000 0.260178 Al\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Ni\n",
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{
"id": "mp-1215850",
"created_at": "2022-09-04T14:45:20.672748Z",
"structure_string": "Zr4 W8 Cl4 O40\n1.0\n-5.880323 5.928875 6.243974\n5.880323 -5.928875 6.243974\n5.880324 5.928875 -6.243974\nZr W Cl O\n4 8 4 40\ndirect\n0.242128 0.742128 0.500000 Zr\n0.742128 0.242128 0.500000 Zr\n0.494785 0.494785 0.000000 Zr\n0.994785 0.994785 0.000000 Zr\n0.174560 0.521172 0.682289 W\n0.674560 0.992271 0.653388 W\n0.296891 0.433793 0.200679 W\n0.733114 0.933793 0.136902 W\n0.838883 0.492271 0.317711 W\n0.338883 0.021172 0.346612 W\n0.233114 0.096212 0.799321 W\n0.796891 0.596212 0.863098 W\n0.042580 0.409788 0.940719 Cl\n0.969069 0.909788 0.367208 Cl\n0.469069 0.101861 0.059281 Cl\n0.542580 0.601861 0.632792 Cl\n0.063311 0.563311 0.500000 O\n0.563311 0.063311 0.500000 O\n0.316832 0.316832 0.000000 O\n0.816832 0.816832 0.000000 O\n0.210172 0.392366 0.494304 O\n0.710172 0.215867 0.817806 O\n0.465324 0.452547 0.348703 O\n0.603844 0.952547 0.987222 O\n0.898061 0.715867 0.505696 O\n0.398061 0.892366 0.182194 O\n0.103844 0.116621 0.651297 O\n0.965324 0.616621 0.012778 O\n0.483340 0.883009 0.624640 O\n0.983340 0.358700 0.600331 O\n0.617911 0.739149 0.101795 O\n0.137354 0.239149 0.121238 O\n0.258370 0.858700 0.375360 O\n0.758370 0.383009 0.399669 O\n0.637354 0.516116 0.898205 O\n0.117911 0.016116 0.878762 O\n0.237831 0.919844 0.676454 O\n0.737831 0.061377 0.317987 O\n0.309949 0.476203 0.809241 O\n0.166962 0.976203 0.166254 O\n0.243390 0.561377 0.323546 O\n0.743390 0.419844 0.682013 O\n0.666962 0.500708 0.190759 O\n0.809949 0.000708 0.833746 O\n0.344681 0.654040 0.658983 O\n0.844681 0.185699 0.690641 O\n0.384237 0.577331 0.139128 O\n0.938204 0.077331 0.193095 O\n0.995057 0.685699 0.341017 O\n0.495057 0.154040 0.309359 O\n0.438204 0.245109 0.860872 O\n0.884237 0.745109 0.806905 O\n0.184560 0.686059 0.829858 O\n0.684560 0.854701 0.498500 O\n0.856201 0.354701 0.170142 O\n0.356201 0.186059 0.501500 O\n",
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"spacegroup": 45
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{
"id": "mp-1101666",
"created_at": "2022-09-04T14:45:20.673347Z",
"structure_string": "Na4 Fe20 O32\n1.0\n8.621922 0.000000 0.000000\n0.000000 8.621922 0.000000\n0.000000 0.000000 8.621922\nNa Fe O\n4 20 32\ndirect\n0.125000 0.875000 0.375000 Na\n0.375000 0.125000 0.875000 Na\n0.625000 0.625000 0.625000 Na\n0.875000 0.375000 0.125000 Na\n0.996758 0.996758 0.996758 Fe\n0.003242 0.496758 0.503242 Fe\n0.127888 0.122112 0.625000 Fe\n0.122112 0.625000 0.127888 Fe\n0.125000 0.372112 0.877888 Fe\n0.253242 0.253242 0.253242 Fe\n0.246758 0.746758 0.753242 Fe\n0.377888 0.375000 0.627888 Fe\n0.375000 0.627888 0.377888 Fe\n0.372112 0.877888 0.125000 Fe\n0.503242 0.003242 0.496758 Fe\n0.496758 0.503242 0.003242 Fe\n0.625000 0.127888 0.122112 Fe\n0.627888 0.377888 0.375000 Fe\n0.622112 0.875000 0.872112 Fe\n0.753242 0.246758 0.746758 Fe\n0.746758 0.753242 0.246758 Fe\n0.877888 0.125000 0.372112 Fe\n0.872112 0.622112 0.875000 Fe\n0.875000 0.872112 0.622112 Fe\n0.140728 0.384590 0.110935 O\n0.136417 0.363583 0.636417 O\n0.139065 0.865410 0.109272 O\n0.115410 0.889065 0.640728 O\n0.110935 0.140728 0.384590 O\n0.109272 0.139065 0.865410 O\n0.134590 0.609272 0.360935 O\n0.113583 0.613583 0.886417 O\n0.384590 0.110935 0.140728 O\n0.386417 0.386417 0.386417 O\n0.360935 0.134590 0.609272 O\n0.365410 0.390728 0.860935 O\n0.363583 0.636417 0.136417 O\n0.390728 0.860935 0.365410 O\n0.359272 0.615410 0.610935 O\n0.389065 0.859272 0.884590 O\n0.636417 0.136417 0.363583 O\n0.609272 0.360935 0.134590 O\n0.610935 0.359272 0.615410 O\n0.615410 0.610935 0.359272 O\n0.640728 0.115410 0.889065 O\n0.639065 0.634590 0.890728 O\n0.613583 0.886417 0.113583 O\n0.634590 0.890728 0.639065 O\n0.865410 0.109272 0.139065 O\n0.886417 0.113583 0.613583 O\n0.860935 0.365410 0.390728 O\n0.889065 0.640728 0.115410 O\n0.890728 0.639065 0.634590 O\n0.884590 0.389065 0.859272 O\n0.859272 0.884590 0.389065 O\n0.863583 0.863583 0.863583 O\n",
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{
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{
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"structure_string": "Mn12 O7 F17\n1.0\n5.252621 0.000000 0.000000\n0.015246 5.557474 0.000000\n0.090596 1.780803 14.977663\nMn O F\n12 7 17\ndirect\n0.893638 0.045255 0.005470 Mn\n0.017202 0.386542 0.824849 Mn\n0.000565 0.885959 0.668009 Mn\n0.025055 0.426021 0.492132 Mn\n0.973890 0.899742 0.330053 Mn\n0.956525 0.503444 0.167612 Mn\n0.504439 0.034347 0.835916 Mn\n0.569637 0.497239 0.996228 Mn\n0.523451 0.584981 0.338071 Mn\n0.505797 0.085976 0.491930 Mn\n0.519586 0.548274 0.675883 Mn\n0.475206 0.063089 0.168969 Mn\n0.762600 0.279077 0.079635 O\n0.701076 0.819942 0.254398 O\n0.723514 0.274172 0.913841 O\n0.831686 0.600629 0.740621 O\n0.825940 0.648941 0.410174 O\n0.341555 0.381181 0.428232 O\n0.335425 0.343978 0.763033 O\n0.841264 0.103343 0.756526 F\n0.859212 0.789525 0.927508 F\n0.838100 0.143458 0.421258 F\n0.671788 0.837035 0.587010 F\n0.606790 0.774298 0.076303 F\n0.646977 0.332824 0.250371 F\n0.713653 0.347327 0.573579 F\n0.279232 0.371234 0.087844 F\n0.375005 0.695747 0.910104 F\n0.208464 0.613548 0.594690 F\n0.212005 0.635747 0.260945 F\n0.177194 0.124020 0.571527 F\n0.206778 0.183288 0.923087 F\n0.132967 0.139789 0.242741 F\n0.302528 0.882738 0.401131 F\n0.096855 0.861647 0.095791 F\n0.344400 0.855645 0.734523 F\n",
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{
"id": "mp-769463",
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"structure_string": "Li11 Ti8 Fe5 O32\n1.0\n8.355692 0.000000 0.000000\n-0.004311 8.421895 0.000000\n-0.009615 -0.020744 8.438868\nLi Ti Fe O\n11 8 5 32\ndirect\n0.997613 0.506962 0.494698 Li\n0.883813 0.372908 0.875322 Li\n0.757960 0.751354 0.749636 Li\n0.750073 0.249400 0.252693 Li\n0.625190 0.875017 0.124346 Li\n0.498825 0.002720 0.500556 Li\n0.494490 0.499206 0.000385 Li\n0.366401 0.624030 0.620530 Li\n0.248521 0.742992 0.252330 Li\n0.124740 0.129371 0.377504 Li\n0.999174 0.002825 0.998354 Li\n0.865861 0.132190 0.618498 Ti\n0.878971 0.879382 0.364712 Ti\n0.865741 0.619213 0.122804 Ti\n0.639157 0.128500 0.885020 Ti\n0.629422 0.388527 0.636290 Ti\n0.619812 0.634666 0.377277 Ti\n0.383114 0.865878 0.872346 Ti\n0.373832 0.115606 0.137434 Ti\n0.376803 0.376228 0.373267 Fe\n0.252918 0.245840 0.751637 Fe\n0.123907 0.871993 0.626284 Fe\n0.123267 0.627355 0.874832 Fe\n0.127942 0.372608 0.126663 Fe\n0.905169 0.388063 0.127978 O\n0.896752 0.886836 0.614954 O\n0.901376 0.621944 0.892720 O\n0.874110 0.103303 0.392037 O\n0.888418 0.854568 0.145918 O\n0.860792 0.356329 0.620712 O\n0.861242 0.634391 0.360531 O\n0.856375 0.125206 0.859007 O\n0.645488 0.620048 0.137536 O\n0.639829 0.134776 0.637546 O\n0.640883 0.854782 0.376316 O\n0.621397 0.359400 0.855363 O\n0.626770 0.607482 0.609068 O\n0.605203 0.127072 0.105155 O\n0.605293 0.384596 0.390037 O\n0.602593 0.891794 0.872030 O\n0.391944 0.600580 0.374451 O\n0.380855 0.116315 0.882460 O\n0.383277 0.370928 0.615964 O\n0.362899 0.897182 0.105974 O\n0.374309 0.148520 0.357083 O\n0.349758 0.643571 0.874284 O\n0.355179 0.363033 0.129813 O\n0.346952 0.877465 0.640730 O\n0.146856 0.377898 0.351526 O\n0.132335 0.867743 0.854959 O\n0.137971 0.153056 0.122521 O\n0.122737 0.648590 0.644227 O\n0.130587 0.384896 0.888626 O\n0.113313 0.871383 0.406011 O\n0.119690 0.602347 0.109053 O\n0.112101 0.111149 0.632010 O\n",
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]
}