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"results": [
{
"id": "mp-686174",
"created_at": "2022-09-04T14:43:53.679989Z",
"structure_string": "Ti48 Ga10 S96\n1.0\n5.789961 0.000038 4.094360\n0.014770 42.478185 73.677974\n0.002570 0.000381 12.279443\nTi Ga S\n48 10 96\ndirect\n0.145453 0.000018 0.625826 Ti\n0.625739 0.038012 0.146185 Ti\n0.602675 0.000015 0.625837 Ti\n0.148322 0.081543 0.624532 Ti\n0.610560 0.120330 0.167452 Ti\n0.618878 0.040526 0.637961 Ti\n0.624114 0.081541 0.624527 Ti\n0.148460 0.168446 0.603073 Ti\n0.618916 0.209455 0.124356 Ti\n0.610536 0.129680 0.611393 Ti\n0.624047 0.168447 0.603050 Ti\n0.145683 0.249980 0.625973 Ti\n0.625299 0.288021 0.146572 Ti\n0.625709 0.212007 0.602250 Ti\n0.602612 0.249984 0.625957 Ti\n0.146889 0.331643 0.624398 Ti\n0.610822 0.370407 0.166749 Ti\n0.619049 0.290289 0.639210 Ti\n0.624586 0.331645 0.624401 Ti\n0.165303 0.416593 0.612031 Ti\n0.611739 0.453834 0.165259 Ti\n0.611401 0.379336 0.612584 Ti\n0.611527 0.416596 0.611987 Ti\n0.163913 0.500100 0.611818 Ti\n0.612502 0.537465 0.162689 Ti\n0.612034 0.462762 0.611379 Ti\n0.611265 0.500099 0.611841 Ti\n0.162380 0.583366 0.612457 Ti\n0.612645 0.620856 0.162211 Ti\n0.612540 0.545860 0.612299 Ti\n0.612327 0.583367 0.612422 Ti\n0.162994 0.666623 0.612734 Ti\n0.612391 0.704084 0.163102 Ti\n0.612404 0.629213 0.612314 Ti\n0.612085 0.666622 0.612719 Ti\n0.163820 0.749897 0.613060 Ti\n0.612512 0.712540 0.612249 Ti\n0.612115 0.787250 0.164379 Ti\n0.611304 0.749897 0.613051 Ti\n0.164522 0.833409 0.611394 Ti\n0.611646 0.870761 0.163785 Ti\n0.612014 0.796063 0.611608 Ti\n0.611778 0.833406 0.611399 Ti\n0.146750 0.918372 0.604041 Ti\n0.618999 0.959725 0.122649 Ti\n0.610973 0.879573 0.611600 Ti\n0.624707 0.918372 0.604047 Ti\n0.625362 0.961946 0.602950 Ti\n0.000857 0.083752 0.996636 Ga\n0.000847 0.166243 0.001706 Ga\n0.000064 0.334182 0.994852 Ga\n0.000863 0.417189 0.996010 Ga\n0.000115 0.499873 0.000648 Ga\n0.000052 0.583279 0.000282 Ga\n0.000053 0.666720 0.999634 Ga\n0.000125 0.750134 0.999071 Ga\n0.000855 0.832816 0.002240 Ga\n0.000061 0.915815 0.005053 Ga\n0.373815 0.000016 0.380659 S\n0.381270 0.041071 0.372294 S\n0.379219 0.082554 0.381951 S\n0.864662 0.000015 0.380669 S\n0.390124 0.999982 0.868460 S\n0.870436 0.039017 0.395491 S\n0.376608 0.122982 0.385507 S\n0.376622 0.042080 0.870904 S\n0.873220 0.999979 0.868445 S\n0.379175 0.167459 0.372534 S\n0.866246 0.082555 0.381939 S\n0.398001 0.083866 0.865043 S\n0.868319 0.044370 0.865462 S\n0.864475 0.122786 0.398806 S\n0.376557 0.127016 0.861346 S\n0.376645 0.207929 0.375800 S\n0.865499 0.083860 0.865088 S\n0.373847 0.249986 0.380885 S\n0.866250 0.167458 0.372532 S\n0.398064 0.166146 0.871385 S\n0.381204 0.291061 0.372421 S\n0.864445 0.127220 0.872222 S\n0.868233 0.205641 0.397922 S\n0.381290 0.208953 0.864967 S\n0.865406 0.166152 0.871350 S\n0.379818 0.332624 0.381538 S\n0.864534 0.249981 0.380916 S\n0.390141 0.250007 0.868235 S\n0.377043 0.372955 0.385219 S\n0.870417 0.211002 0.863596 S\n0.870817 0.289147 0.394313 S\n0.376665 0.292130 0.870542 S\n0.873338 0.250010 0.868201 S\n0.375055 0.416694 0.374940 S\n0.865628 0.332627 0.381493 S\n0.397394 0.333883 0.865099 S\n0.375323 0.458260 0.375099 S\n0.868273 0.294405 0.865320 S\n0.374416 0.374855 0.876469 S\n0.865433 0.373029 0.396402 S\n0.865814 0.333880 0.865112 S\n0.374917 0.500019 0.375383 S\n0.874773 0.416696 0.374927 S\n0.400188 0.416751 0.865965 S\n0.375290 0.541753 0.374171 S\n0.866592 0.455488 0.400465 S\n0.866175 0.378021 0.865679 S\n0.375414 0.458351 0.874470 S\n0.866861 0.416751 0.865995 S\n0.375255 0.583331 0.375372 S\n0.874151 0.500019 0.375352 S\n0.399706 0.499948 0.867069 S\n0.375436 0.624985 0.374657 S\n0.866313 0.461299 0.865882 S\n0.867006 0.538864 0.399790 S\n0.375418 0.541736 0.874147 S\n0.866792 0.499947 0.867084 S\n0.375241 0.666667 0.375464 S\n0.874078 0.583331 0.375369 S\n0.399441 0.583327 0.866859 S\n0.866923 0.544363 0.866888 S\n0.375537 0.708244 0.374993 S\n0.866889 0.622280 0.399423 S\n0.375539 0.625035 0.874255 S\n0.866917 0.583329 0.866864 S\n0.374937 0.749962 0.375677 S\n0.873858 0.666667 0.375464 S\n0.399458 0.666681 0.866651 S\n0.375318 0.708230 0.875300 S\n0.866979 0.627738 0.866578 S\n0.866891 0.705609 0.399431 S\n0.375376 0.791650 0.374721 S\n0.867076 0.666677 0.866688 S\n0.374879 0.833306 0.375216 S\n0.874216 0.749961 0.375664 S\n0.399628 0.750017 0.866679 S\n0.866926 0.711118 0.866341 S\n0.866426 0.788705 0.401327 S\n0.375192 0.791714 0.874498 S\n0.374304 0.875164 0.374728 S\n0.866813 0.750018 0.866688 S\n0.379847 0.917381 0.372966 S\n0.875053 0.833304 0.375219 S\n0.400054 0.833258 0.867026 S\n0.377044 0.877043 0.860694 S\n0.866597 0.794486 0.866478 S\n0.866161 0.872010 0.401769 S\n0.376743 0.957883 0.375960 S\n0.866798 0.833256 0.867056 S\n0.865640 0.917380 0.372973 S\n0.397305 0.916141 0.871520 S\n0.865552 0.876975 0.872589 S\n0.868231 0.955598 0.398184 S\n0.381189 0.958925 0.865240 S\n0.865947 0.916144 0.871513 S\n0.870781 0.960843 0.864181 S\n",
"nsites": 154,
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"elements": [
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"Ga",
"S"
],
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"density": 3.339842020776565,
"density_atomic": 0.051002106851828065,
"volume": 3019.4831058137,
"volume_molar": 11.80763135431953,
"formula_full": "Ti48 Ga10 S96",
"formula_reduced": "Ti24Ga5S48",
"formula_anonymous": "A5B24C48",
"energy": -1045.74726725,
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"updated_at": "2021-11-28T01:36:10.552000Z",
"spacegroup": 31
},
{
"id": "mp-16053",
"created_at": "2022-09-04T14:43:53.683720Z",
"structure_string": "Cu2 Si2 O6\n1.0\n2.860253 0.000000 0.000000\n0.000000 4.918236 0.000000\n0.000000 0.000000 8.958139\nCu Si O\n2 2 6\ndirect\n0.000000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.877859 0.750000 Si\n0.500000 0.122141 0.250000 Si\n0.500000 0.695657 0.597254 O\n0.500000 0.304343 0.402746 O\n0.500000 0.695657 0.902746 O\n0.500000 0.304343 0.097254 O\n0.000000 0.945232 0.250000 O\n0.000000 0.054768 0.750000 O\n",
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"volume": 126.01771806237532,
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"formula_full": "Cu2 Si2 O6",
"formula_reduced": "CuSiO3",
"formula_anonymous": "ABC3",
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},
{
"id": "mp-1186713",
"created_at": "2022-09-04T14:43:53.686225Z",
"structure_string": "Pr6 Dy2\n1.0\n3.686200 -6.384685 0.000000\n3.686200 6.384685 0.000000\n0.000000 0.000000 6.032070\nPr Dy\n6 2\ndirect\n0.167487 0.334973 0.250000 Pr\n0.665027 0.832513 0.250000 Pr\n0.167487 0.832513 0.250000 Pr\n0.832513 0.665027 0.750000 Pr\n0.334973 0.167487 0.750000 Pr\n0.832513 0.167487 0.750000 Pr\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n",
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{
"id": "mp-1186324",
"created_at": "2022-09-04T14:43:53.686750Z",
"structure_string": "Nd1 Ta1 O3\n1.0\n4.053073 0.000000 0.000000\n0.000000 4.053073 0.000000\n0.000000 0.000000 4.053073\nNd Ta O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Ta\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Nd1 Ta1 O3",
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"updated_at": "2021-11-28T01:36:20.527000Z",
"spacegroup": 221
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{
"id": "mp-1222187",
"created_at": "2022-09-04T14:43:53.688331Z",
"structure_string": "Mg4 Cu6 Ge2\n1.0\n2.519309 -4.363572 0.000000\n2.519309 4.363572 0.000000\n0.000000 0.000000 7.969095\nMg Cu Ge\n4 6 2\ndirect\n0.333333 0.666667 0.437339 Mg\n0.666667 0.333333 0.562661 Mg\n0.666667 0.333333 0.937339 Mg\n0.333333 0.666667 0.062661 Mg\n0.828872 0.171128 0.250000 Cu\n0.828872 0.657745 0.250000 Cu\n0.342255 0.171128 0.250000 Cu\n0.171128 0.828872 0.750000 Cu\n0.171128 0.342255 0.750000 Cu\n0.657745 0.828872 0.750000 Cu\n0.000000 0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n",
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"formula_full": "Mg4 Cu6 Ge2",
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{
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"structure_string": "Li4 Sn4 P8 O28\n1.0\n5.268847 0.000000 0.000000\n0.221804 8.484570 0.000000\n0.602707 3.568589 13.569133\nLi Sn P O\n4 4 8 28\ndirect\n0.250918 0.717431 0.830743 Li\n0.198220 0.654586 0.335607 Li\n0.801780 0.345414 0.664393 Li\n0.749082 0.282569 0.169257 Li\n0.775469 0.907628 0.354670 Sn\n0.754706 0.390299 0.879562 Sn\n0.245294 0.609701 0.120438 Sn\n0.224531 0.092372 0.645330 Sn\n0.712020 0.010492 0.789850 P\n0.743444 0.724422 0.956245 P\n0.274090 0.787006 0.514292 P\n0.288020 0.493881 0.686008 P\n0.711980 0.506119 0.313992 P\n0.725910 0.212994 0.485708 P\n0.256556 0.275578 0.043755 P\n0.287980 0.989508 0.210150 P\n0.981757 0.959807 0.755784 O\n0.677413 0.918657 0.903177 O\n0.499043 0.951081 0.732244 O\n0.196402 0.899037 0.579112 O\n0.030402 0.700497 0.947640 O\n0.554715 0.798734 0.476870 O\n0.592776 0.636137 0.893653 O\n0.109365 0.808435 0.423188 O\n0.318021 0.810747 0.220030 O\n0.128239 0.567955 0.755102 O\n0.230320 0.602095 0.571658 O\n0.572170 0.497186 0.695563 O\n0.819465 0.676915 0.317524 O\n0.640608 0.698065 0.061779 O\n0.359392 0.301935 0.938221 O\n0.180535 0.323085 0.682476 O\n0.427830 0.502814 0.304437 O\n0.769680 0.397905 0.428342 O\n0.871761 0.432045 0.244898 O\n0.681979 0.189253 0.779970 O\n0.890635 0.191565 0.576812 O\n0.407224 0.363863 0.106347 O\n0.445285 0.201266 0.523130 O\n0.969598 0.299503 0.052360 O\n0.803598 0.100963 0.420888 O\n0.500957 0.048919 0.267756 O\n0.322587 0.081343 0.096823 O\n0.018243 0.040193 0.244216 O\n",
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"formula_full": "Li4 Sn4 P8 O28",
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{
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{
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}