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{
"id": "mp-647818",
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"structure_string": "Cs2 Ni4 F12\n1.0\n0.000000 5.150657 5.150657\n5.150657 0.000000 5.150657\n5.150657 5.150657 0.000000\nCs Ni F\n2 4 12\ndirect\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Cs\n0.125000 0.625000 0.625000 Ni\n0.625000 0.625000 0.125000 Ni\n0.625000 0.125000 0.625000 Ni\n0.625000 0.625000 0.625000 Ni\n0.944009 0.555991 0.555991 F\n0.305991 0.305991 0.694009 F\n0.694009 0.694009 0.305991 F\n0.555991 0.944009 0.944009 F\n0.305991 0.694009 0.694009 F\n0.944009 0.944009 0.555991 F\n0.555991 0.944009 0.555991 F\n0.694009 0.305991 0.694009 F\n0.305991 0.694009 0.305991 F\n0.944009 0.555991 0.944009 F\n0.694009 0.305991 0.305991 F\n0.555991 0.555991 0.944009 F\n",
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{
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"structure_string": "Al4 O6\n1.0\n1.599820 5.131705 0.000000\n-1.599820 5.131705 0.000000\n0.000000 2.126782 6.950086\nAl O\n4 6\ndirect\n0.906626 0.906626 0.906443 Al\n0.249918 0.249918 0.656664 Al\n0.093374 0.093374 0.093557 Al\n0.750082 0.750082 0.343336 Al\n0.089837 0.089837 0.843736 O\n0.654852 0.654852 0.146904 O\n0.345148 0.345148 0.853096 O\n0.817594 0.817594 0.568826 O\n0.182406 0.182406 0.431174 O\n0.910163 0.910163 0.156264 O\n",
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"spacegroup": 12
},
{
"id": "mp-570158",
"created_at": "2022-09-04T14:48:29.690886Z",
"structure_string": "K2 Rb6 Cd2 Cl12\n1.0\n6.298503 -6.368784 0.000000\n6.298503 6.368784 0.000000\n-0.141347 0.000000 8.956147\nK Rb Cd Cl\n2 6 2 12\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.372312 0.127688 0.750000 Rb\n0.127688 0.750000 0.372312 Rb\n0.750000 0.372312 0.127688 Rb\n0.627688 0.872312 0.250000 Rb\n0.250000 0.627688 0.872312 Rb\n0.872312 0.250000 0.627688 Rb\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.950020 0.075970 0.288944 Cl\n0.075970 0.288944 0.950020 Cl\n0.288944 0.950020 0.075970 Cl\n0.575970 0.450020 0.788944 Cl\n0.788944 0.575970 0.450020 Cl\n0.450020 0.788944 0.575970 Cl\n0.211056 0.424030 0.549980 Cl\n0.424030 0.549980 0.211056 Cl\n0.549980 0.211056 0.424030 Cl\n0.924030 0.711056 0.049980 Cl\n0.049980 0.924030 0.711056 Cl\n0.711056 0.049980 0.924030 Cl\n",
"nsites": 22,
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"Cd",
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"chemical_system": "Cd-Cl-K-Rb",
"density": 2.868582062419173,
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"volume": 718.5302709535733,
"volume_molar": 19.668592872742536,
"formula_full": "K2 Rb6 Cd2 Cl12",
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"formula_anonymous": "ABC3D6",
"energy": -77.7381765,
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"spacegroup": 167
},
{
"id": "mp-758187",
"created_at": "2022-09-04T14:48:29.701116Z",
"structure_string": "Li8 Ni6 Sn4 O20\n1.0\n6.652362 0.000000 0.000000\n-0.100340 8.001774 0.000000\n-3.257386 -0.736057 7.336504\nLi Ni Sn O\n8 6 4 20\ndirect\n0.120773 0.692936 0.812838 Li\n0.811418 0.604733 0.395556 Li\n0.249954 0.758158 0.478636 Li\n0.750046 0.241842 0.521364 Li\n0.188582 0.395267 0.604444 Li\n0.879227 0.307064 0.187162 Li\n0.330504 0.096085 0.411724 Li\n0.669496 0.903915 0.588276 Li\n0.946637 0.657931 0.098015 Ni\n0.053363 0.342069 0.901985 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.453907 0.152252 0.098056 Ni\n0.546093 0.847748 0.901944 Ni\n0.345993 0.457882 0.297121 Sn\n0.654007 0.542118 0.702879 Sn\n0.829362 0.949521 0.301688 Sn\n0.170638 0.050479 0.698312 Sn\n0.784549 0.454182 0.965702 O\n0.932624 0.455020 0.679411 O\n0.067376 0.544980 0.320589 O\n0.395914 0.610198 0.777610 O\n0.541397 0.661771 0.467927 O\n0.215451 0.545818 0.034298 O\n0.913718 0.131354 0.777484 O\n0.674485 0.726760 0.137722 O\n0.325515 0.273240 0.862278 O\n0.039262 0.161959 0.455527 O\n0.458603 0.338229 0.532073 O\n0.170570 0.235814 0.129374 O\n0.829430 0.764186 0.870626 O\n0.604086 0.389802 0.222390 O\n0.267991 0.935145 0.940452 O\n0.960738 0.838041 0.544473 O\n0.086282 0.868646 0.222516 O\n0.424365 0.946031 0.657152 O\n0.575635 0.053969 0.342848 O\n0.732009 0.064855 0.059548 O\n",
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"elements": [
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"O"
],
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"density_atomic": 0.09730435602019777,
"volume": 390.5272235922534,
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"formula_full": "Li8 Ni6 Sn4 O20",
"formula_reduced": "Li4Ni3(SnO5)2",
"formula_anonymous": "A2B3C4D10",
"energy": -231.39920025,
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"updated_at": "2021-11-28T01:39:39.747000Z",
"spacegroup": 2
},
{
"id": "mp-1013552",
"created_at": "2022-09-04T14:48:29.708992Z",
"structure_string": "Sr3 P2\n1.0\n5.670000 0.000000 0.000000\n0.000000 5.670000 0.000000\n0.000000 0.000000 5.670000\nSr P\n3 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.500000 P\n",
"nsites": 5,
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"volume": 182.28426299999998,
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"formula_full": "Sr3 P2",
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"formula_anonymous": "A2B3",
"energy": -19.08717289,
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"updated_at": "2021-11-28T01:39:44.523000Z",
"spacegroup": 221
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{
"id": "mp-752502",
"created_at": "2022-09-04T14:48:29.710259Z",
"structure_string": "Li14 Cr6 Si4 O24\n1.0\n4.280425 2.471294 0.000126\n-2.853833 3.294946 -9.683010\n-4.280285 7.413641 -0.000133\nLi Cr Si O\n14 6 4 24\ndirect\n0.374991 0.250001 0.208331 Li\n0.875003 0.249999 0.708331 Li\n0.243345 0.494422 0.586117 Li\n0.743357 0.494286 0.086243 Li\n0.006654 0.005576 0.330549 Li\n0.506642 0.005717 0.830535 Li\n0.998073 0.005658 0.666613 Li\n0.498173 0.005520 0.166759 Li\n0.251933 0.494391 0.249890 Li\n0.751939 0.494424 0.750011 Li\n0.251912 0.494347 0.922279 Li\n0.751810 0.494483 0.422287 Li\n0.498040 0.005583 0.494436 Li\n0.998051 0.005617 0.994282 Li\n0.125006 0.749990 0.955895 Cr\n0.625002 0.750005 0.460704 Cr\n0.624999 0.750014 0.125661 Cr\n0.124997 0.750002 0.289075 Cr\n0.625003 0.749999 0.794014 Cr\n0.125001 0.750004 0.624637 Cr\n0.874999 0.249987 0.375024 Si\n0.375008 0.249998 0.875015 Si\n0.375038 0.249986 0.541680 Si\n0.874980 0.250014 0.041665 Si\n0.309952 0.869323 0.397946 O\n0.813086 0.870142 0.899452 O\n0.436926 0.629870 0.019576 O\n0.940041 0.630677 0.517269 O\n0.231729 0.146911 0.759857 O\n0.731664 0.146819 0.259963 O\n0.018275 0.353088 0.156751 O\n0.518339 0.353178 0.656767 O\n0.079177 0.353195 0.469782 O\n0.579122 0.353082 0.969871 O\n0.170846 0.146926 0.446821 O\n0.670848 0.146891 0.946850 O\n0.170836 0.146796 0.073006 O\n0.670890 0.146911 0.572979 O\n0.579169 0.353098 0.343737 O\n0.079168 0.353064 0.843744 O\n0.938208 0.632367 0.181955 O\n0.438274 0.632348 0.685772 O\n0.311783 0.867633 0.064303 O\n0.811735 0.867657 0.568091 O\n0.440547 0.632739 0.350975 O\n0.937372 0.631938 0.849417 O\n0.312612 0.868062 0.731364 O\n0.809448 0.867259 0.233723 O\n",
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"formula_full": "Li14 Cr6 Si4 O24",
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{
"id": "mp-766883",
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"structure_string": "Li8 Ti8 Mn8 V2 O36\n1.0\n2.911150 0.000000 0.000000\n0.000000 9.139612 0.000000\n0.000000 0.000000 26.536028\nLi Ti Mn V O\n8 8 8 2 36\ndirect\n0.000000 0.191065 0.985919 Li\n0.000000 0.201485 0.178781 Li\n0.000000 0.298515 0.678781 Li\n0.000000 0.308935 0.485919 Li\n0.000000 0.691065 0.514081 Li\n0.000000 0.701485 0.321219 Li\n0.000000 0.798515 0.821219 Li\n0.000000 0.808935 0.014081 Li\n0.000000 0.989966 0.102009 Ti\n0.500000 0.151806 0.807999 Ti\n0.500000 0.348194 0.307999 Ti\n0.000000 0.510034 0.602009 Ti\n0.000000 0.489966 0.397991 Ti\n0.500000 0.651806 0.692001 Ti\n0.500000 0.848194 0.192001 Ti\n0.000000 0.010034 0.897991 Ti\n0.000000 0.004157 0.308888 Mn\n0.500000 0.155842 0.586420 Mn\n0.500000 0.344158 0.086420 Mn\n0.000000 0.495843 0.808888 Mn\n0.000000 0.504157 0.191112 Mn\n0.500000 0.655842 0.913580 Mn\n0.500000 0.844158 0.413580 Mn\n0.000000 0.995843 0.691112 Mn\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.000000 0.980597 0.426102 O\n0.000000 0.019403 0.573898 O\n0.500000 0.062387 0.941925 O\n0.500000 0.043682 0.154790 O\n0.500000 0.125403 0.668275 O\n0.000000 0.103982 0.764063 O\n0.500000 0.146758 0.497913 O\n0.500000 0.138194 0.293644 O\n0.000000 0.186882 0.858769 O\n0.000000 0.200747 0.085734 O\n0.000000 0.299253 0.585734 O\n0.000000 0.313118 0.358769 O\n0.500000 0.361806 0.793644 O\n0.500000 0.353242 0.997913 O\n0.000000 0.396018 0.264063 O\n0.500000 0.374597 0.168275 O\n0.500000 0.456318 0.654790 O\n0.500000 0.437613 0.441925 O\n0.000000 0.480597 0.073898 O\n0.000000 0.519403 0.926102 O\n0.500000 0.562387 0.558075 O\n0.500000 0.543682 0.345210 O\n0.500000 0.625403 0.831725 O\n0.000000 0.603982 0.735937 O\n0.500000 0.646758 0.002087 O\n0.500000 0.638194 0.206356 O\n0.000000 0.686882 0.641231 O\n0.000000 0.700747 0.414266 O\n0.000000 0.799253 0.914266 O\n0.000000 0.813118 0.141231 O\n0.500000 0.861806 0.706356 O\n0.500000 0.853242 0.502087 O\n0.000000 0.896018 0.235937 O\n0.500000 0.874597 0.331725 O\n0.500000 0.956318 0.845210 O\n0.500000 0.937613 0.058075 O\n",
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"formula_full": "Li8 Ti8 Mn8 V2 O36",
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{
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"structure_string": "Ge14 Ir6\n1.0\n-4.398879 4.398879 4.398879\n4.398879 -4.398879 4.398879\n4.398879 4.398879 -4.398879\nGe Ir\n14 6\ndirect\n0.750000 0.250000 0.500000 Ge\n0.500000 0.250000 0.750000 Ge\n0.500000 0.750000 0.250000 Ge\n0.250000 0.500000 0.750000 Ge\n0.750000 0.500000 0.250000 Ge\n0.250000 0.750000 0.500000 Ge\n0.334635 0.334635 0.334635 Ge\n0.000000 0.000000 0.334635 Ge\n0.334635 0.000000 0.000000 Ge\n0.000000 0.334635 0.000000 Ge\n0.665365 0.000000 0.000000 Ge\n0.000000 0.665365 0.000000 Ge\n0.000000 0.000000 0.665365 Ge\n0.665365 0.665365 0.665365 Ge\n0.339748 0.339748 0.000000 Ir\n0.000000 0.339748 0.339748 Ir\n0.000000 0.660252 0.660252 Ir\n0.660252 0.000000 0.660252 Ir\n0.339748 0.000000 0.339748 Ir\n0.660252 0.660252 0.000000 Ir\n",
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{
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{
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{
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}