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{
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{
"id": "mp-1177881",
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"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.473235 0.000000 0.000000\n-2.101104 7.012659 0.000000\n-0.892479 -1.354118 14.244397\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.688427 0.259129 0.081532 Li\n0.648722 0.072716 0.251440 Li\n0.351278 0.927284 0.748560 Li\n0.311573 0.740871 0.918468 Li\n0.019427 0.586588 0.416127 Li\n0.980573 0.413412 0.583873 Li\n0.832883 0.334308 0.833460 Mn\n0.500000 0.500000 0.500000 Mn\n0.167117 0.665692 0.166540 Mn\n0.831394 0.833444 0.833485 V\n0.500000 0.000000 0.500000 V\n0.168606 0.166556 0.166515 V\n0.642794 0.508423 0.275526 P\n0.691376 0.824697 0.058139 P\n0.308624 0.175303 0.941861 P\n0.357206 0.491577 0.724474 P\n0.972348 0.842834 0.606888 P\n0.027652 0.157166 0.393112 P\n0.776369 0.055699 0.713612 H\n0.554360 0.286830 0.619588 H\n0.223631 0.944301 0.286388 H\n0.445640 0.713170 0.380412 H\n0.111124 0.387084 0.045873 H\n0.888876 0.612916 0.954127 H\n0.694860 0.886600 0.956561 O\n0.790888 0.009347 0.128811 O\n0.796055 0.971868 0.591344 O\n0.739859 0.046647 0.398313 O\n0.732844 0.058115 0.780134 O\n0.598615 0.273088 0.933921 O\n0.544539 0.324379 0.203922 O\n0.638701 0.444656 0.376541 O\n0.601626 0.285732 0.553166 O\n0.209112 0.990653 0.871189 O\n0.305140 0.113400 0.043439 O\n0.267156 0.941885 0.219866 O\n0.519782 0.354980 0.736727 O\n0.480218 0.645020 0.263273 O\n0.260141 0.953353 0.601687 O\n0.401385 0.726912 0.066079 O\n0.203945 0.028132 0.408656 O\n0.146084 0.312018 0.929798 O\n0.398374 0.714268 0.446834 O\n0.361299 0.555344 0.623459 O\n0.455461 0.675621 0.796078 O\n0.068602 0.390576 0.112902 O\n0.035044 0.214135 0.290478 O\n0.107310 0.339418 0.462504 O\n0.066983 0.393706 0.732934 O\n0.931398 0.609424 0.887098 O\n0.933017 0.606294 0.267066 O\n0.853916 0.687982 0.070202 O\n0.892690 0.660582 0.537496 O\n0.964956 0.785865 0.709522 O\n",
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"formula_full": "Li6 Mn3 V3 P6 H6 O30",
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"spacegroup": 2
},
{
"id": "mp-768831",
"created_at": "2022-09-04T14:48:18.080335Z",
"structure_string": "Li4 Fe4 S6 O24\n1.0\n4.343751 6.679840 0.000000\n-4.343751 6.679840 0.000000\n0.000000 3.942876 7.936309\nLi Fe S O\n4 4 6 24\ndirect\n0.668834 0.862785 0.055862 Li\n0.862785 0.668834 0.555862 Li\n0.137215 0.331166 0.444138 Li\n0.331166 0.137215 0.944138 Li\n0.367749 0.873339 0.485390 Fe\n0.873339 0.367749 0.985390 Fe\n0.126661 0.632251 0.014610 Fe\n0.632251 0.126661 0.514610 Fe\n0.750757 0.541249 0.323092 S\n0.541249 0.750757 0.823092 S\n0.060018 0.939982 0.250000 S\n0.939982 0.060018 0.750000 S\n0.458751 0.249243 0.176908 S\n0.249243 0.458751 0.676908 S\n0.873127 0.951593 0.383620 O\n0.951593 0.873127 0.883620 O\n0.874438 0.503962 0.428187 O\n0.612218 0.738048 0.312097 O\n0.867636 0.544188 0.141068 O\n0.503962 0.874438 0.928187 O\n0.212490 0.902083 0.323758 O\n0.654009 0.398066 0.382661 O\n0.738048 0.612218 0.812097 O\n0.544188 0.867636 0.641068 O\n0.902083 0.212490 0.823758 O\n0.601934 0.345991 0.117339 O\n0.398066 0.654009 0.882661 O\n0.097917 0.787510 0.176242 O\n0.455812 0.132364 0.358932 O\n0.261952 0.387782 0.187903 O\n0.345991 0.601934 0.617339 O\n0.787510 0.097917 0.676242 O\n0.496038 0.125562 0.071813 O\n0.132364 0.455812 0.858932 O\n0.387782 0.261952 0.687903 O\n0.125562 0.496038 0.571813 O\n0.048407 0.126873 0.116380 O\n0.126873 0.048407 0.616380 O\n",
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],
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"spacegroup": 15
},
{
"id": "mp-1097250",
"created_at": "2022-09-04T14:48:18.090521Z",
"structure_string": "Hf1 Mg1 Hg2\n1.0\n-5.791838 5.956809 8.422881\n5.791838 -5.956809 8.422881\n5.791838 5.956809 -8.422881\nHf Mg Hg\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Mg\n0.000000 0.250392 0.250392 Hg\n0.000000 0.749608 0.749608 Hg\n",
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],
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"volume": 1162.3869814333289,
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"formula_full": "Hf1 Mg1 Hg2",
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"formula_anonymous": "ABC2",
"energy": -5.35087006,
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"updated_at": "2021-11-28T01:39:01.941000Z",
"spacegroup": 71
},
{
"id": "mp-779478",
"created_at": "2022-09-04T14:48:18.097342Z",
"structure_string": "Na36 Cu8 O28\n1.0\n9.535699 0.000000 0.000000\n0.000000 9.926355 0.000000\n0.000000 0.000000 10.219985\nNa Cu O\n36 8 28\ndirect\n0.013390 0.743439 0.130734 Na\n0.020541 0.162467 0.884869 Na\n0.070502 0.667499 0.856713 Na\n0.072054 0.045547 0.153036 Na\n0.089072 0.514130 0.590541 Na\n0.154317 0.553975 0.297876 Na\n0.164022 0.107848 0.482485 Na\n0.213752 0.773862 0.556213 Na\n0.223728 0.288954 0.227004 Na\n0.276272 0.288954 0.727004 Na\n0.286248 0.773862 0.056213 Na\n0.335978 0.107848 0.982485 Na\n0.345683 0.553975 0.797876 Na\n0.410928 0.514130 0.090541 Na\n0.427946 0.045547 0.653036 Na\n0.429498 0.667499 0.356713 Na\n0.479459 0.162467 0.384869 Na\n0.486611 0.743439 0.630734 Na\n0.513390 0.256561 0.130734 Na\n0.520541 0.837533 0.884869 Na\n0.570502 0.332501 0.856713 Na\n0.572054 0.954453 0.153036 Na\n0.589072 0.485870 0.590541 Na\n0.654317 0.446025 0.297876 Na\n0.664022 0.892152 0.482485 Na\n0.713752 0.226138 0.556213 Na\n0.723728 0.711046 0.227004 Na\n0.776272 0.711046 0.727004 Na\n0.786248 0.226138 0.056213 Na\n0.835978 0.892152 0.982485 Na\n0.845683 0.446025 0.797876 Na\n0.910928 0.485870 0.090541 Na\n0.927946 0.954453 0.653036 Na\n0.929498 0.332501 0.356713 Na\n0.979459 0.837533 0.384869 Na\n0.986610 0.256561 0.630734 Na\n0.155361 0.395881 0.973895 Cu\n0.189529 0.932991 0.805982 Cu\n0.310471 0.932991 0.305982 Cu\n0.344639 0.395881 0.473895 Cu\n0.655361 0.604119 0.973895 Cu\n0.689529 0.067009 0.805982 Cu\n0.810471 0.067009 0.305982 Cu\n0.844639 0.604119 0.473895 Cu\n0.032757 0.276476 0.086005 O\n0.082835 0.922621 0.964041 O\n0.094794 0.426047 0.797309 O\n0.154700 0.336878 0.444362 O\n0.153984 0.086918 0.707440 O\n0.162960 0.566615 0.061786 O\n0.197418 0.782877 0.297572 O\n0.302582 0.782877 0.797572 O\n0.337040 0.566615 0.561786 O\n0.346016 0.086918 0.207440 O\n0.345300 0.336878 0.944362 O\n0.405206 0.426047 0.297309 O\n0.417165 0.922621 0.464041 O\n0.467243 0.276476 0.586005 O\n0.532757 0.723524 0.086005 O\n0.582835 0.077379 0.964041 O\n0.594794 0.573953 0.797309 O\n0.654700 0.663122 0.444362 O\n0.653984 0.913082 0.707440 O\n0.662960 0.433385 0.061786 O\n0.697418 0.217123 0.297572 O\n0.802582 0.217123 0.797572 O\n0.837040 0.433385 0.561786 O\n0.846016 0.913082 0.207440 O\n0.845300 0.663122 0.944362 O\n0.905206 0.573953 0.297309 O\n0.917165 0.077379 0.464041 O\n0.967243 0.723524 0.586005 O\n",
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"volume": 967.36995600882,
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"formula_full": "Na36 Cu8 O28",
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{
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{
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{
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"structure_string": "Cr22 Mo1 C6\n1.0\n0.000000 5.304730 5.304730\n5.304730 0.000000 5.304730\n5.304730 5.304730 0.000000\nCr Mo C\n22 1 6\ndirect\n0.750000 0.750000 0.750000 Cr\n0.250000 0.250000 0.250000 Cr\n0.618190 0.618190 0.145430 Cr\n0.618190 0.145430 0.618190 Cr\n0.145430 0.618190 0.618190 Cr\n0.618190 0.618190 0.618190 Cr\n0.381810 0.381810 0.854570 Cr\n0.381810 0.854570 0.381810 Cr\n0.854570 0.381810 0.381810 Cr\n0.381810 0.381810 0.381810 Cr\n0.000000 0.000000 0.345033 Cr\n0.654967 0.000000 0.345033 Cr\n0.000000 0.654967 0.345033 Cr\n0.654967 0.345033 0.000000 Cr\n0.000000 0.345033 0.000000 Cr\n0.000000 0.345033 0.654967 Cr\n0.345033 0.654967 0.000000 Cr\n0.345033 0.000000 0.654967 Cr\n0.345033 0.000000 0.000000 Cr\n0.000000 0.000000 0.654967 Cr\n0.000000 0.654967 0.000000 Cr\n0.654967 0.000000 0.000000 Cr\n0.000000 0.000000 0.000000 Mo\n0.724522 0.724522 0.275478 C\n0.275478 0.724522 0.275478 C\n0.724522 0.275478 0.275478 C\n0.275478 0.275478 0.724522 C\n0.724522 0.275478 0.724522 C\n0.275478 0.724522 0.724522 C\n",
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{
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{
"id": "mp-1227520",
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{
"id": "mp-1245134",
"created_at": "2022-09-04T14:48:18.138268Z",
"structure_string": "Ti30 O60\n1.0\n10.362781 -0.158463 0.100199\n-0.165744 10.623139 -0.366843\n0.105755 -0.361947 10.319711\nTi O\n30 60\ndirect\n0.232172 0.169748 0.300394 Ti\n0.784052 0.063174 0.491366 Ti\n0.490237 0.735394 0.580750 Ti\n0.807236 0.761912 0.227311 Ti\n0.325256 0.473286 0.144836 Ti\n0.508170 0.247369 0.243655 Ti\n0.033714 0.565400 0.309910 Ti\n0.587899 0.577561 0.994933 Ti\n0.748973 0.460549 0.718047 Ti\n0.541026 0.254892 0.508003 Ti\n0.403023 0.039538 0.996144 Ti\n0.007466 0.341017 0.553811 Ti\n0.091888 0.442025 0.806883 Ti\n0.065317 0.888219 0.684554 Ti\n0.119198 0.204994 0.004721 Ti\n0.324540 0.686862 0.891657 Ti\n0.835019 0.311202 0.313711 Ti\n0.228763 0.164969 0.599909 Ti\n0.548216 0.176224 0.762298 Ti\n0.580700 0.526614 0.324576 Ti\n0.900828 0.067079 0.156740 Ti\n0.789935 0.730765 0.527356 Ti\n0.854032 0.061251 0.818976 Ti\n0.280012 0.878232 0.426101 Ti\n0.012971 0.777952 0.939811 Ti\n0.658277 0.277664 0.004929 Ti\n0.212371 0.873517 0.124314 Ti\n0.202530 0.634062 0.611941 Ti\n0.875496 0.537526 0.050979 Ti\n0.686896 0.780217 0.846949 Ti\n0.978246 0.923212 0.842608 O\n0.217838 0.798538 0.276652 O\n0.803954 0.915964 0.156700 O\n0.649984 0.208084 0.356083 O\n0.409518 0.752793 0.755780 O\n0.404064 0.206580 0.640836 O\n0.792646 0.210378 0.137591 O\n0.243657 0.553712 0.789413 O\n0.704113 0.623564 0.153288 O\n0.535059 0.139064 0.097016 O\n0.487357 0.037450 0.835616 O\n0.148183 0.249783 0.454485 O\n0.639615 0.580810 0.820969 O\n0.220381 0.037931 0.437328 O\n0.611293 0.661770 0.443404 O\n0.255996 0.111486 0.950105 O\n0.908367 0.381617 0.733509 O\n0.050437 0.922156 0.078082 O\n0.762797 0.895633 0.433614 O\n0.732558 0.948743 0.868472 O\n0.506675 0.399490 0.413155 O\n0.407626 0.181111 0.381860 O\n0.930188 0.801972 0.600354 O\n0.178559 0.723895 0.006530 O\n0.632115 0.112713 0.585242 O\n0.997644 0.552296 0.916910 O\n0.445694 0.860666 0.481301 O\n0.122411 0.279220 0.693454 O\n0.322746 0.302564 0.203277 O\n0.578353 0.747316 0.988164 O\n0.927287 0.433262 0.160295 O\n0.960428 0.142962 0.951984 O\n0.158383 0.359422 0.950372 O\n0.081289 0.499758 0.625448 O\n0.120022 0.751805 0.775967 O\n0.881192 0.678379 0.363276 O\n0.735582 0.438059 0.967389 O\n0.085274 0.176853 0.181513 O\n0.515347 0.291393 0.901071 O\n0.890330 0.093003 0.327855 O\n0.739115 0.441987 0.332230 O\n0.171484 0.034739 0.686784 O\n0.947900 0.697017 0.131607 O\n0.619583 0.350985 0.651596 O\n0.987317 0.415464 0.388251 O\n0.722355 0.188030 0.849588 O\n0.885360 0.053067 0.640328 O\n0.361791 0.871212 0.001961 O\n0.839269 0.727652 0.907206 O\n0.427613 0.575038 0.247329 O\n0.195269 0.811421 0.561331 O\n0.793649 0.567263 0.600188 O\n0.132379 0.615266 0.437100 O\n0.404204 0.555415 0.988626 O\n0.565657 0.387221 0.147810 O\n0.656774 0.780235 0.663299 O\n0.853934 0.261208 0.496951 O\n0.294446 0.030351 0.186449 O\n0.365729 0.606050 0.551381 O\n0.172429 0.525342 0.188918 O\n",
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"elements": [
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"density": 3.507542945745311,
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"volume": 1134.3007031129769,
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"formula_full": "Ti30 O60",
"formula_reduced": "TiO2",
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},
{
"id": "mp-1219016",
"created_at": "2022-09-04T14:48:18.153193Z",
"structure_string": "Sn2 Pb1 Se3\n1.0\n2.158998 -3.739494 0.000000\n2.158998 3.739494 0.000000\n0.000000 0.000000 10.589726\nSn Pb Se\n2 1 3\ndirect\n0.333333 0.666667 0.664740 Sn\n0.666667 0.333333 0.335260 Sn\n0.000000 0.000000 0.000000 Pb\n0.333333 0.666667 0.172990 Se\n0.666667 0.333333 0.827010 Se\n0.000000 0.000000 0.500000 Se\n",
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"volume": 170.99357790839744,
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"formula_full": "Sn2 Pb1 Se3",
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{
"id": "mp-1213286",
"created_at": "2022-09-04T14:48:18.154737Z",
"structure_string": "Dy12 Co4 Sn2\n1.0\n-4.675533 4.840325 4.990635\n4.675533 -4.840325 4.990635\n4.675533 4.840325 -4.990635\nDy Co Sn\n12 4 2\ndirect\n0.443593 0.233851 0.209742 Dy\n0.556407 0.766149 0.790258 Dy\n0.024108 0.233851 0.790258 Dy\n0.975892 0.766149 0.209742 Dy\n0.185396 0.285694 0.471090 Dy\n0.814604 0.714306 0.528910 Dy\n0.185396 0.714306 0.899702 Dy\n0.814604 0.285694 0.100298 Dy\n0.322111 0.632761 0.310650 Dy\n0.677889 0.367239 0.689350 Dy\n0.322111 0.011461 0.689350 Dy\n0.677889 0.988539 0.310650 Dy\n0.352840 0.000000 0.352840 Co\n0.647160 0.000000 0.647160 Co\n0.112152 0.612152 0.500000 Co\n0.887848 0.387848 0.500000 Co\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n",
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]
}