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{
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"results": [
{
"id": "mp-1209878",
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"structure_string": "Rb4 Be4 Ni2 O12 F16\n1.0\n-5.825117 0.000000 1.398970\n-0.102799 0.000000 -8.439421\n0.000000 -11.663765 0.000000\nRb Be Ni O F\n4 4 2 12 16\ndirect\n0.846821 0.611928 0.144804 Rb\n0.153179 0.388072 0.855196 Rb\n0.153179 0.888072 0.644804 Rb\n0.846821 0.111928 0.355196 Rb\n0.741674 0.612211 0.845325 Be\n0.258326 0.387789 0.154675 Be\n0.258326 0.887789 0.345325 Be\n0.741674 0.112211 0.654675 Be\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.336685 0.858814 0.896111 O\n0.663315 0.141186 0.103889 O\n0.663315 0.641186 0.396111 O\n0.336685 0.358814 0.603889 O\n0.410796 0.617291 0.615705 O\n0.589204 0.382709 0.384295 O\n0.589204 0.882709 0.115705 O\n0.410796 0.117291 0.884295 O\n0.780826 0.999260 0.931288 O\n0.219174 0.000740 0.068712 O\n0.219174 0.500740 0.431288 O\n0.780826 0.499260 0.568712 O\n0.514032 0.648352 0.800278 F\n0.485968 0.351648 0.199722 F\n0.485968 0.851648 0.300278 F\n0.514032 0.148352 0.699722 F\n0.717361 0.965879 0.576550 F\n0.282639 0.034121 0.423450 F\n0.282639 0.534121 0.076550 F\n0.717361 0.465879 0.923450 F\n0.870856 0.766707 0.920111 F\n0.129144 0.233293 0.079889 F\n0.129144 0.733293 0.420111 F\n0.870856 0.266707 0.579889 F\n0.898088 0.594568 0.739804 F\n0.101912 0.405432 0.260196 F\n0.101912 0.905432 0.239804 F\n0.898088 0.094568 0.760196 F\n",
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"formula_full": "Rb4 Be4 Ni2 O12 F16",
"formula_reduced": "Rb2Be2Ni(O3F4)2",
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"spacegroup": 14
},
{
"id": "mp-1209568",
"created_at": "2022-09-04T14:40:43.224814Z",
"structure_string": "Pr8 Ru2\n1.0\n-5.596974 -5.596974 0.000000\n-5.596974 0.000000 -5.596974\n0.000000 -5.596974 -5.596974\nPr Ru\n8 2\ndirect\n0.613230 0.613230 0.613230 Pr\n0.160309 0.613230 0.613230 Pr\n0.613230 0.160309 0.613230 Pr\n0.589691 0.136770 0.136770 Pr\n0.136770 0.136770 0.136770 Pr\n0.613230 0.613230 0.160309 Pr\n0.136770 0.589691 0.136770 Pr\n0.136770 0.136770 0.589691 Pr\n0.000000 0.000000 0.000000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 10,
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"elements": [
"Pr",
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],
"chemical_system": "Pr-Ru",
"density": 6.295283603209967,
"density_atomic": 0.02851741370156103,
"volume": 350.6629354488975,
"volume_molar": 21.117415565880542,
"formula_full": "Pr8 Ru2",
"formula_reduced": "Pr4Ru",
"formula_anonymous": "AB4",
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"spacegroup": 227
},
{
"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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"elements": [
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],
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"density": 4.436264453338223,
"density_atomic": 0.07858110903168489,
"volume": 50.90281938356393,
"volume_molar": 7.663598585216961,
"formula_full": "Cr2 O2",
"formula_reduced": "CrO",
"formula_anonymous": "AB",
"energy": -36.684413,
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"updated_at": "2021-11-28T01:35:07.988000Z",
"spacegroup": 66
},
{
"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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"elements": [
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],
"chemical_system": "Cl-Na-O",
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"density_atomic": 0.03819245912861102,
"volume": 523.6635832390654,
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"formula_full": "Na4 Cl4 O12",
"formula_reduced": "NaClO3",
"formula_anonymous": "ABC3",
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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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"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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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.078644339228732,
"density_atomic": 0.11180388177158684,
"volume": 214.66159868251742,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.98121378,
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"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",
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],
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"volume": 615.1564003549023,
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"formula_full": "Y6 Si24 Ru8",
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},
{
"id": "mp-1198724",
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"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",
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"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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{
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{
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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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"spacegroup": 216
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]
}