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{
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"results": [
{
"id": "mp-1273363",
"created_at": "2022-09-04T14:40:43.232083Z",
"structure_string": "Cr2 O2\n1.0\n3.018664 -0.367697 -0.557992\n-1.827735 3.165823 1.116098\n-0.960348 1.663700 6.315900\nCr O\n2 2\ndirect\n0.000054 0.000137 0.899998 Cr\n0.999951 0.000100 0.399993 Cr\n0.487602 0.743742 0.150000 O\n0.512393 0.256122 0.650009 O\n",
"nsites": 4,
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"density": 4.436264453338223,
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"volume": 50.90281938356393,
"volume_molar": 7.663598585216961,
"formula_full": "Cr2 O2",
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"spacegroup": 66
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{
"id": "mp-1180278",
"created_at": "2022-09-04T14:40:43.348709Z",
"structure_string": "Na4 Cl4 O12\n1.0\n8.446760 0.000000 0.000000\n2.835720 7.995247 0.000000\n2.895296 2.002391 7.754081\nNa Cl O\n4 4 12\ndirect\n0.565239 0.956905 0.392930 Na\n0.893535 0.565840 0.458169 Na\n0.446766 0.439840 0.943259 Na\n0.961849 0.890313 0.069387 Na\n0.650691 0.124019 0.051810 Cl\n0.550617 0.642810 0.627499 Cl\n0.129713 0.549396 0.146023 Cl\n0.896245 0.895528 0.397766 Cl\n0.125896 0.757364 0.692647 O\n0.377147 0.853951 0.004699 O\n0.189409 0.130793 0.250965 O\n0.093918 0.883237 0.750012 O\n0.850372 0.508105 0.877525 O\n0.613264 0.455487 0.319648 O\n0.877931 0.248425 0.590301 O\n0.507442 0.371947 0.348149 O\n0.817012 0.617265 0.957595 O\n0.748899 0.191980 0.631030 O\n0.247999 0.094052 0.376523 O\n0.456057 0.822741 0.114063 O\n",
"nsites": 20,
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"volume": 523.6635832390654,
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"formula_full": "Na4 Cl4 O12",
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"updated_at": "2021-11-28T01:35:08.564000Z",
"spacegroup": 1
},
{
"id": "mp-1227900",
"created_at": "2022-09-04T14:40:43.358401Z",
"structure_string": "Ba1 Li1 Mg2 Al1 Si3 O10 F2\n1.0\n5.307475 0.000000 0.000000\n-2.645108 4.613770 0.000000\n-0.836582 -1.629474 10.131744\nBa Li Mg Al Si O F\n1 1 2 1 3 10 2\ndirect\n0.991104 0.991399 0.973505 Ba\n0.492289 0.498945 0.505758 Li\n0.168113 0.834958 0.502954 Mg\n0.839019 0.170564 0.502151 Mg\n0.258408 0.591651 0.767534 Al\n0.595715 0.259167 0.778551 Si\n0.741956 0.408174 0.229246 Si\n0.409024 0.745702 0.229362 Si\n0.487280 0.477643 0.844493 O\n0.535521 0.535922 0.164347 O\n0.942411 0.414344 0.846673 O\n0.424416 0.960985 0.847441 O\n0.053265 0.569868 0.162100 O\n0.569648 0.052450 0.160326 O\n0.194219 0.535759 0.599754 O\n0.541388 0.196661 0.619189 O\n0.799007 0.458732 0.385516 O\n0.464952 0.811908 0.385809 O\n0.873975 0.875834 0.603597 F\n0.118288 0.109336 0.391694 F\n",
"nsites": 20,
"nelements": 7,
"elements": [
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"Al",
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"O",
"F"
],
"chemical_system": "Al-Ba-F-Li-Mg-O-Si",
"density": 3.3606024027246675,
"density_atomic": 0.08061240716443921,
"volume": 248.1007664143127,
"volume_molar": 7.470488690054358,
"formula_full": "Ba1 Li1 Mg2 Al1 Si3 O10 F2",
"formula_reduced": "BaLiMg2AlSi3(O5F)2",
"formula_anonymous": "ABCD2E2F3G10",
"energy": -147.50339049000002,
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"updated_at": "2021-11-28T01:35:09.271000Z",
"spacegroup": 1
},
{
"id": "mp-1174855",
"created_at": "2022-09-04T14:40:42.473162Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.909733 0.000000 0.000000\n-1.379987 7.634964 0.000000\n-1.325167 -0.749379 9.662605\nLi Mn Co O\n7 2 3 12\ndirect\n0.582175 0.415160 0.745705 Li\n0.739233 0.241074 0.245717 Li\n0.910773 0.072786 0.755856 Li\n0.089227 0.927214 0.244144 Li\n0.260767 0.758926 0.754283 Li\n0.417825 0.584840 0.254295 Li\n0.500000 0.000000 0.000000 Li\n0.831552 0.675968 0.995677 Mn\n0.168448 0.324032 0.004323 Mn\n0.000000 0.500000 0.500000 Co\n0.332667 0.166767 0.501792 Co\n0.667333 0.833233 0.498208 Co\n0.224606 0.546650 0.893421 O\n0.363863 0.377110 0.386626 O\n0.573835 0.228377 0.890565 O\n0.702462 0.041892 0.384392 O\n0.864670 0.855764 0.881963 O\n0.037519 0.710780 0.382516 O\n0.962481 0.289220 0.617484 O\n0.135330 0.144236 0.118037 O\n0.297538 0.958108 0.615608 O\n0.426165 0.771623 0.109435 O\n0.636137 0.622890 0.613374 O\n0.775394 0.453350 0.106579 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.078644339228732,
"density_atomic": 0.11180388177158684,
"volume": 214.66159868251742,
"volume_molar": 5.386343179303127,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.98121378,
"energy_per_atom": -6.582550574166667,
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"updated_at": "2021-11-28T01:35:10.524000Z",
"spacegroup": 2
},
{
"id": "mp-1201499",
"created_at": "2022-09-04T14:40:42.475050Z",
"structure_string": "Y6 Si24 Ru8\n1.0\n4.072081 -9.273458 0.000000\n4.072081 9.273458 0.000000\n0.000000 0.000000 8.145119\nY Si Ru\n6 24 8\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.003621 0.503621 0.250000 Y\n0.496379 0.996379 0.750000 Y\n0.996379 0.496379 0.750000 Y\n0.503621 0.003621 0.250000 Y\n0.295318 0.704682 0.000000 Si\n0.795318 0.204682 0.500000 Si\n0.704682 0.295318 0.000000 Si\n0.204682 0.795318 0.500000 Si\n0.833211 0.833211 0.333260 Si\n0.166789 0.166789 0.666740 Si\n0.666789 0.666789 0.833260 Si\n0.333211 0.333211 0.166740 Si\n0.623234 0.388957 0.228518 Si\n0.611043 0.376766 0.771482 Si\n0.111043 0.876766 0.728518 Si\n0.123234 0.888957 0.271482 Si\n0.376766 0.611043 0.771482 Si\n0.388957 0.623234 0.228518 Si\n0.888957 0.123234 0.271482 Si\n0.876766 0.111043 0.728518 Si\n0.846120 0.611901 0.007008 Si\n0.388099 0.153880 0.992992 Si\n0.888099 0.653880 0.507008 Si\n0.346120 0.111901 0.492992 Si\n0.153880 0.388099 0.992992 Si\n0.611901 0.846120 0.007008 Si\n0.111901 0.346120 0.492992 Si\n0.653880 0.888099 0.507008 Si\n0.169033 0.830967 0.000000 Ru\n0.669033 0.330967 0.500000 Ru\n0.830967 0.169033 0.000000 Ru\n0.330967 0.669033 0.500000 Ru\n0.627481 0.627481 0.127375 Ru\n0.372519 0.372519 0.872625 Ru\n0.872519 0.872519 0.627375 Ru\n0.127481 0.127481 0.372625 Ru\n",
"nsites": 38,
"nelements": 3,
"elements": [
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"Si",
"Ru"
],
"chemical_system": "Ru-Si-Y",
"density": 5.4420712646803855,
"density_atomic": 0.061772908447472304,
"volume": 615.1564003549023,
"volume_molar": 9.748837979874041,
"formula_full": "Y6 Si24 Ru8",
"formula_reduced": "Y3(Si3Ru)4",
"formula_anonymous": "A3B4C12",
"energy": -266.00511791,
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"updated_at": "2021-11-28T01:35:09.240000Z",
"spacegroup": 64
},
{
"id": "mp-1198724",
"created_at": "2022-09-04T14:40:42.475949Z",
"structure_string": "P42\n1.0\n7.857480 0.000000 0.000000\n-2.520449 11.882710 0.000000\n-3.753232 -3.721688 11.930256\nP\n42\ndirect\n0.275665 0.666404 0.848965 P\n0.724335 0.333596 0.151035 P\n0.032943 0.518703 0.728404 P\n0.967057 0.481297 0.271596 P\n0.023455 0.414041 0.847672 P\n0.976545 0.585959 0.152328 P\n0.779668 0.271809 0.725494 P\n0.220332 0.728191 0.274506 P\n0.739180 0.151702 0.826513 P\n0.260820 0.848298 0.173487 P\n0.483160 0.019708 0.702218 P\n0.516840 0.980292 0.297782 P\n0.513744 0.924086 0.828901 P\n0.486256 0.075914 0.171099 P\n0.276797 0.766685 0.727633 P\n0.723203 0.233315 0.272367 P\n0.448101 0.519634 0.668705 P\n0.551899 0.480366 0.331295 P\n0.148619 0.420528 0.607525 P\n0.851381 0.579472 0.392475 P\n0.193809 0.266959 0.666291 P\n0.806191 0.733041 0.333709 P\n0.892784 0.175608 0.600423 P\n0.107216 0.824392 0.399577 P\n0.889565 0.005952 0.636102 P\n0.110435 0.994048 0.363898 P\n0.585824 0.918929 0.572147 P\n0.414176 0.081071 0.427853 P\n0.667082 0.778237 0.640371 P\n0.332918 0.221763 0.359629 P\n0.385680 0.664562 0.603129 P\n0.614320 0.335438 0.396871 P\n0.524416 0.608575 0.849816 P\n0.475584 0.391425 0.150184 P\n0.235968 0.320337 0.847554 P\n0.764032 0.679663 0.152446 P\n0.944064 0.048820 0.820582 P\n0.055936 0.951180 0.179418 P\n0.770479 0.872510 0.823859 P\n0.229521 0.127490 0.176141 P\n0.515559 0.455159 0.919113 P\n0.484441 0.544841 0.080887 P\n",
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{
"id": "mp-1074588",
"created_at": "2022-09-04T14:40:42.477809Z",
"structure_string": "Mg16 Si12\n1.0\n6.448872 0.000000 0.000000\n-1.708914 6.888428 0.000000\n-0.449577 -0.603099 12.497797\nMg Si\n16 12\ndirect\n0.669350 0.902328 0.916642 Mg\n0.604928 0.390066 0.898631 Mg\n0.110911 0.845502 0.417102 Mg\n0.095946 0.562452 0.209534 Mg\n0.121172 0.893633 0.849062 Mg\n0.056269 0.314814 0.933912 Mg\n0.584901 0.869270 0.422103 Mg\n0.377610 0.285935 0.367507 Mg\n0.404901 0.851470 0.663632 Mg\n0.334019 0.275331 0.685171 Mg\n0.853993 0.872047 0.186877 Mg\n0.827792 0.226895 0.313439 Mg\n0.978599 0.509276 0.690208 Mg\n0.900632 0.907161 0.638342 Mg\n0.540136 0.480574 0.140832 Mg\n0.411165 0.956320 0.207365 Mg\n0.680281 0.200756 0.550300 Si\n0.273086 0.545133 0.519310 Si\n0.344096 0.112505 0.015856 Si\n0.902267 0.657915 0.011694 Si\n0.341462 0.602925 0.833610 Si\n0.716445 0.163879 0.748370 Si\n0.754774 0.583308 0.338869 Si\n0.157462 0.207519 0.166741 Si\n0.661889 0.555311 0.530699 Si\n0.042525 0.192965 0.500614 Si\n0.287860 0.708935 0.020515 Si\n0.746481 0.182615 0.087192 Si\n",
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"formula_full": "Mg16 Si12",
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{
"id": "mp-1206140",
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"structure_string": "Sm2 Si3 Pt3\n1.0\n2.791017 0.000000 0.000000\n0.000000 2.791017 0.000000\n0.000000 0.000000 21.061205\nSm Si Pt\n2 3 3\ndirect\n0.500000 0.500000 0.754415 Sm\n0.500000 0.500000 0.245585 Sm\n0.500000 0.500000 0.388009 Si\n0.500000 0.500000 0.611991 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.112735 Pt\n0.500000 0.500000 0.887265 Pt\n0.500000 0.500000 0.500000 Pt\n",
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{
"id": "mp-1214109",
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"structure_string": "Ca4 Yb2 Ru2 O12\n1.0\n5.832376 0.000000 0.000000\n0.000000 5.546159 0.000000\n0.000000 5.538586 7.977990\nCa Yb Ru O\n4 2 2 12\ndirect\n0.439376 0.238340 0.744931 Ca\n0.560624 0.761660 0.255069 Ca\n0.939376 0.761660 0.755069 Ca\n0.060624 0.238340 0.244931 Ca\n0.000000 0.500000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.049823 0.340624 0.771611 O\n0.950177 0.659376 0.228389 O\n0.549823 0.659376 0.728389 O\n0.450177 0.340624 0.271611 O\n0.720902 0.897575 0.931597 O\n0.279098 0.102425 0.068403 O\n0.220902 0.102425 0.568403 O\n0.779098 0.897575 0.431597 O\n0.179575 0.766022 0.948038 O\n0.820425 0.233978 0.051962 O\n0.679575 0.233978 0.551962 O\n0.320425 0.766022 0.448038 O\n",
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{
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"structure_string": "Tb1 Cu4 Ag1\n1.0\n0.000000 3.575111 3.575111\n3.575111 0.000000 3.575111\n3.575111 3.575111 0.000000\nTb Cu Ag\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Tb\n0.623744 0.623744 0.128768 Cu\n0.623744 0.128768 0.623744 Cu\n0.128768 0.623744 0.623744 Cu\n0.623744 0.623744 0.623744 Cu\n0.250000 0.250000 0.250000 Ag\n",
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