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{
"id": "mp-1215285",
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"structure_string": "Zr2 Cr2 Cu2 Se8\n1.0\n-3.766614 3.844552 5.372022\n3.766614 -3.844552 5.372022\n3.766614 3.844552 -5.372022\nZr Cr Cu Se\n2 2 2 8\ndirect\n0.000000 0.500000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.626409 0.876409 0.750000 Cu\n0.373591 0.123591 0.250000 Cu\n0.241385 0.740536 0.500849 Se\n0.739688 0.740536 0.999151 Se\n0.748658 0.729083 0.480424 Se\n0.748658 0.268234 0.019576 Se\n0.758615 0.259464 0.499151 Se\n0.260312 0.259464 0.000849 Se\n0.251342 0.270917 0.519576 Se\n0.251342 0.731766 0.980424 Se\n",
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{
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"structure_string": "Ta4 Co4 B8\n1.0\n5.946259 0.000000 0.000000\n0.000000 3.160613 0.000000\n0.000000 0.000000 8.179401\nTa Co B\n4 4 8\ndirect\n0.138621 0.250000 0.868830 Ta\n0.638621 0.250000 0.631170 Ta\n0.861379 0.750000 0.131170 Ta\n0.361379 0.750000 0.368830 Ta\n0.991343 0.250000 0.386145 Co\n0.491343 0.250000 0.113855 Co\n0.008657 0.750000 0.613855 Co\n0.508657 0.750000 0.886145 Co\n0.232992 0.250000 0.577177 B\n0.732992 0.250000 0.922823 B\n0.767008 0.750000 0.422823 B\n0.267008 0.750000 0.077177 B\n0.163645 0.250000 0.171349 B\n0.663645 0.250000 0.328651 B\n0.836355 0.750000 0.828651 B\n0.336355 0.750000 0.671349 B\n",
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"density": 11.299240298156478,
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"formula_full": "Ta4 Co4 B8",
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{
"id": "mp-768935",
"created_at": "2022-09-04T14:39:48.565915Z",
"structure_string": "Li10 Mn4 P4 C4 O28\n1.0\n8.198073 0.000000 0.000000\n-1.900035 7.992775 0.000000\n-2.801314 -3.547496 8.463636\nLi Mn P C O\n10 4 4 4 28\ndirect\n0.551910 0.796267 0.092010 Li\n0.776692 0.258910 0.255655 Li\n0.004894 0.015827 0.252649 Li\n0.251016 0.733036 0.252890 Li\n0.489609 0.513121 0.258460 Li\n0.995106 0.984173 0.747351 Li\n0.223308 0.741090 0.744345 Li\n0.510391 0.486879 0.741540 Li\n0.748984 0.266964 0.747110 Li\n0.448090 0.203733 0.907990 Li\n0.444324 0.194010 0.339376 Mn\n0.935094 0.687844 0.342098 Mn\n0.555676 0.805990 0.660624 Mn\n0.064906 0.312156 0.657902 Mn\n0.690009 0.942783 0.416763 P\n0.199200 0.448067 0.416329 P\n0.800800 0.551933 0.583671 P\n0.309991 0.057217 0.583237 P\n0.253742 0.007751 0.039675 C\n0.747522 0.494606 0.044306 C\n0.746258 0.992249 0.960325 C\n0.252478 0.505394 0.955694 C\n0.883700 0.636607 0.088799 O\n0.396762 0.143646 0.075544 O\n0.850827 0.097342 0.101593 O\n0.223500 0.981585 0.161907 O\n0.354687 0.606432 0.103948 O\n0.703213 0.447435 0.151748 O\n0.780609 0.851049 0.310831 O\n0.308379 0.363320 0.327059 O\n0.112884 0.550088 0.324331 O\n0.600194 0.042603 0.316960 O\n0.173676 0.928093 0.415566 O\n0.054098 0.299306 0.429247 O\n0.541429 0.796578 0.429094 O\n0.670502 0.417697 0.410676 O\n0.826324 0.071907 0.584434 O\n0.945902 0.700694 0.570753 O\n0.458571 0.203422 0.570906 O\n0.329498 0.582303 0.589324 O\n0.887116 0.449912 0.675669 O\n0.219391 0.148951 0.689169 O\n0.399806 0.957397 0.683040 O\n0.691621 0.636680 0.672941 O\n0.776500 0.018415 0.838093 O\n0.149173 0.902658 0.898407 O\n0.296787 0.552565 0.848252 O\n0.645313 0.393568 0.896052 O\n0.603238 0.856354 0.924456 O\n0.116300 0.363393 0.911201 O\n",
"nsites": 50,
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"formula_full": "Li10 Mn4 P4 C4 O28",
"formula_reduced": "Li5Mn2P2(CO7)2",
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{
"id": "mp-1028406",
"created_at": "2022-09-04T14:39:48.746698Z",
"structure_string": "Ba1 Mg14 Co1\n1.0\n6.481165 0.000000 -0.000000\n-3.240582 5.612853 0.000000\n0.000000 0.000000 10.434491\nBa Mg Co\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Ba\n0.151078 0.825539 0.125000 Mg\n0.179806 0.839903 0.625000 Mg\n0.674461 0.348922 0.125000 Mg\n0.660097 0.320194 0.625000 Mg\n0.674461 0.825539 0.125000 Mg\n0.660097 0.839903 0.625000 Mg\n0.327565 0.172435 0.341916 Mg\n0.327565 0.172435 0.908084 Mg\n0.327565 0.655131 0.341916 Mg\n0.327565 0.655131 0.908084 Mg\n0.844869 0.172435 0.341916 Mg\n0.844869 0.172435 0.908084 Mg\n0.833333 0.666667 0.387738 Mg\n0.833333 0.666667 0.862262 Mg\n0.166667 0.333333 0.125000 Co\n",
"nsites": 16,
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"elements": [
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"volume": 379.58410231378446,
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"formula_full": "Ba1 Mg14 Co1",
"formula_reduced": "BaMg14Co",
"formula_anonymous": "ABC14",
"energy": -28.7671229,
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{
"id": "mp-505622",
"created_at": "2022-09-04T14:39:48.598326Z",
"structure_string": "Mn4 N1\n1.0\n3.755362 0.000000 0.000000\n0.000000 3.755362 0.000000\n0.000000 0.000000 3.755362\nMn N\n4 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 N\n",
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"formula_full": "Mn4 N1",
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{
"id": "mp-891774",
"created_at": "2022-09-04T14:39:48.630666Z",
"structure_string": "Na2 Cr12 O22\n1.0\n2.912074 -5.043860 0.000000\n2.912074 5.043860 0.000000\n0.000000 0.000000 12.999732\nNa Cr O\n2 12 22\ndirect\n0.333333 0.666667 0.253843 Na\n0.666667 0.333333 0.753843 Na\n0.000109 0.500054 0.000430 Cr\n0.333333 0.666667 0.750309 Cr\n0.000000 0.000000 0.145816 Cr\n0.000000 0.000000 0.354943 Cr\n0.000000 0.000000 0.645816 Cr\n0.000000 0.000000 0.854943 Cr\n0.499946 0.999891 0.000430 Cr\n0.499946 0.500054 0.000430 Cr\n0.500054 0.499946 0.500430 Cr\n0.666667 0.333333 0.250309 Cr\n0.500054 0.000109 0.500430 Cr\n0.999891 0.499946 0.500430 Cr\n0.154311 0.845689 0.750302 O\n0.175505 0.824495 0.422377 O\n0.175802 0.824198 0.078539 O\n0.333333 0.666667 0.913101 O\n0.333333 0.666667 0.587716 O\n0.154311 0.308622 0.750302 O\n0.175505 0.351010 0.422377 O\n0.175802 0.351604 0.078539 O\n0.308622 0.154311 0.250302 O\n0.648396 0.824198 0.078539 O\n0.648990 0.824495 0.422377 O\n0.351010 0.175505 0.922377 O\n0.351604 0.175802 0.578539 O\n0.691378 0.845689 0.750302 O\n0.845689 0.691378 0.250302 O\n0.666667 0.333333 0.087716 O\n0.824198 0.648396 0.578539 O\n0.666667 0.333333 0.413101 O\n0.824495 0.648990 0.922377 O\n0.824198 0.175802 0.578539 O\n0.824495 0.175505 0.922377 O\n0.845689 0.154311 0.250302 O\n",
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"formula_full": "Na2 Cr12 O22",
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{
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"structure_string": "Ca4 Ag8 O16\n1.0\n3.326091 0.000000 0.000000\n0.000000 9.615121 0.000000\n0.000000 0.000000 11.267075\nCa Ag O\n4 8 16\ndirect\n0.250000 0.241390 0.342286 Ca\n0.750000 0.758610 0.657714 Ca\n0.250000 0.741390 0.157714 Ca\n0.750000 0.258610 0.842286 Ca\n0.750000 0.416701 0.106212 Ag\n0.250000 0.083299 0.606212 Ag\n0.750000 0.916701 0.393788 Ag\n0.250000 0.583299 0.893788 Ag\n0.250000 0.562469 0.388288 Ag\n0.750000 0.437531 0.611712 Ag\n0.250000 0.062469 0.111712 Ag\n0.750000 0.937531 0.888288 Ag\n0.750000 0.894093 0.069768 O\n0.250000 0.105907 0.930232 O\n0.750000 0.394093 0.430232 O\n0.250000 0.605907 0.569768 O\n0.750000 0.020520 0.721917 O\n0.250000 0.979480 0.278083 O\n0.750000 0.520520 0.778083 O\n0.250000 0.479480 0.221917 O\n0.750000 0.616694 0.034140 O\n0.250000 0.383306 0.965860 O\n0.750000 0.116694 0.465860 O\n0.250000 0.883306 0.534140 O\n0.250000 0.781323 0.819659 O\n0.750000 0.218677 0.180341 O\n0.750000 0.718677 0.319659 O\n0.250000 0.281323 0.680341 O\n",
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{
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"structure_string": "Ca2 Ni4 S10\n1.0\n3.927118 0.000000 0.000000\n0.000000 6.837949 0.000000\n0.000000 0.000000 13.114599\nCa Ni S\n2 4 10\ndirect\n0.500000 0.620611 0.000000 Ca\n0.000000 0.379389 0.500000 Ca\n0.000000 0.055066 0.851235 Ni\n0.500000 0.944934 0.648765 Ni\n0.500000 0.944934 0.351235 Ni\n0.000000 0.055066 0.148765 Ni\n0.500000 0.092807 0.500000 S\n0.000000 0.907193 0.000000 S\n0.500000 0.904484 0.814950 S\n0.000000 0.095516 0.685050 S\n0.500000 0.904484 0.185050 S\n0.000000 0.095516 0.314950 S\n0.000000 0.358587 0.079879 S\n0.500000 0.641413 0.420121 S\n0.500000 0.641413 0.579879 S\n0.000000 0.358587 0.920121 S\n",
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"volume": 352.1720003354059,
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{
"id": "mp-1219288",
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"structure_string": "Sm4 Fe27 Co7 C2\n1.0\n4.318847 2.495153 4.140459\n-4.318847 2.495153 4.140459\n0.000000 -9.929085 8.249904\nSm Fe Co C\n4 27 7 2\ndirect\n0.661857 0.661857 0.324380 Sm\n0.661497 0.661497 0.824004 Sm\n0.339022 0.339022 0.176334 Sm\n0.338973 0.338973 0.676010 Sm\n0.341992 0.341992 0.425065 Fe\n0.342376 0.342376 0.925851 Fe\n0.340446 0.849254 0.171115 Fe\n0.340833 0.849644 0.670607 Fe\n0.849254 0.340446 0.171115 Fe\n0.849644 0.340833 0.670607 Fe\n0.657352 0.657352 0.074360 Fe\n0.659021 0.659021 0.573469 Fe\n0.660557 0.148758 0.330338 Fe\n0.659395 0.150336 0.829170 Fe\n0.148758 0.660557 0.330338 Fe\n0.150336 0.659395 0.829170 Fe\n0.286075 0.714469 0.999882 Fe\n0.287008 0.712755 0.499958 Fe\n0.712071 0.999761 0.143561 Fe\n0.712279 0.000241 0.643135 Fe\n0.999182 0.288441 0.356735 Fe\n0.000126 0.288151 0.856325 Fe\n0.288441 0.999182 0.356735 Fe\n0.288151 0.000126 0.856325 Fe\n0.999761 0.712071 0.143561 Fe\n0.000241 0.712279 0.643135 Fe\n0.714469 0.286075 0.999882 Fe\n0.712755 0.287008 0.499958 Fe\n0.904703 0.904703 0.952433 Fe\n0.095043 0.095043 0.047357 Fe\n0.092446 0.092446 0.546327 Fe\n0.000053 0.000053 0.250327 Co\n0.000203 0.000203 0.749759 Co\n0.000062 0.500334 0.999914 Co\n0.000186 0.499878 0.500094 Co\n0.499878 0.000186 0.500094 Co\n0.500334 0.000062 0.999914 Co\n0.905025 0.905025 0.452593 Co\n0.500075 0.500075 0.999983 C\n0.500119 0.500119 0.500082 C\n",
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{
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"elements": [
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"chemical_system": "As-Br-Hg-In",
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"formula_full": "In2 Hg8 As5 Br7",
"formula_reduced": "In2Hg8As5Br7",
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{
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"spacegroup": 225
}
]
}