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{
"id": "mp-1217043",
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{
"id": "mp-779333",
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"structure_string": "Li20 Fe4 O16\n1.0\n6.934794 0.000000 0.000000\n0.000000 7.069143 0.000000\n0.000000 0.000000 8.115677\nLi Fe O\n20 4 16\ndirect\n0.724928 0.500000 0.000000 Li\n0.275072 0.500000 0.000000 Li\n0.500000 0.759559 0.076592 Li\n0.746310 0.986453 0.152628 Li\n0.253690 0.986453 0.152628 Li\n0.000000 0.746438 0.252620 Li\n0.500000 0.246438 0.247380 Li\n0.753690 0.486453 0.347372 Li\n0.246310 0.486453 0.347372 Li\n0.000000 0.259559 0.423408 Li\n0.224928 0.000000 0.500000 Li\n0.775072 0.000000 0.500000 Li\n0.000000 0.740441 0.576592 Li\n0.753690 0.513547 0.652628 Li\n0.246310 0.513547 0.652628 Li\n0.500000 0.753562 0.752620 Li\n0.000000 0.253562 0.747380 Li\n0.746310 0.013547 0.847372 Li\n0.253690 0.013547 0.847372 Li\n0.500000 0.240441 0.923408 Li\n0.000000 0.241901 0.117076 Fe\n0.500000 0.741901 0.382924 Fe\n0.500000 0.258099 0.617076 Fe\n0.000000 0.758099 0.882924 Fe\n0.757771 0.220847 0.010599 O\n0.242229 0.220847 0.010599 O\n0.500000 0.529795 0.226101 O\n0.000000 0.469643 0.239029 O\n0.500000 0.969643 0.260971 O\n0.000000 0.029795 0.273899 O\n0.257771 0.720847 0.489401 O\n0.742229 0.720847 0.489401 O\n0.742229 0.279153 0.510599 O\n0.257771 0.279153 0.510599 O\n0.000000 0.970205 0.726101 O\n0.500000 0.030357 0.739029 O\n0.000000 0.530357 0.760971 O\n0.500000 0.470205 0.773899 O\n0.757771 0.779153 0.989401 O\n0.242229 0.779153 0.989401 O\n",
"nsites": 40,
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"elements": [
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"density": 2.5801578026146035,
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"volume": 397.8552431005758,
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"formula_full": "Li20 Fe4 O16",
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"spacegroup": 58
},
{
"id": "mp-775005",
"created_at": "2022-09-04T14:41:46.259488Z",
"structure_string": "Ti3 Fe2 Te1 P6 O24\n1.0\n7.439184 -4.408363 0.000000\n7.439184 4.408363 0.000000\n4.826847 0.000000 7.174725\nTi Fe Te P O\n3 2 1 6 24\ndirect\n0.855899 0.855899 0.855899 Ti\n0.644795 0.644795 0.644795 Ti\n0.357017 0.357017 0.357017 Ti\n0.996480 0.996480 0.996480 Fe\n0.500477 0.500477 0.500477 Fe\n0.145400 0.145400 0.145400 Te\n0.743095 0.462174 0.043115 P\n0.462174 0.043115 0.743095 P\n0.043115 0.743095 0.462174 P\n0.950744 0.252676 0.553923 P\n0.553923 0.950744 0.252676 P\n0.252676 0.553923 0.950744 P\n0.888799 0.671872 0.509213 O\n0.671872 0.509213 0.888799 O\n0.937484 0.092669 0.744460 O\n0.509213 0.888799 0.671872 O\n0.976895 0.185256 0.403188 O\n0.757847 0.410078 0.569453 O\n0.744460 0.937484 0.092669 O\n0.569453 0.757847 0.410078 O\n0.817463 0.612720 0.000776 O\n0.410078 0.569453 0.757847 O\n0.897949 0.264477 0.051821 O\n0.612720 0.000776 0.817463 O\n0.403188 0.976895 0.185256 O\n0.092669 0.744460 0.937484 O\n0.588725 0.445847 0.238091 O\n0.185256 0.403188 0.976895 O\n0.445847 0.238091 0.588725 O\n0.264477 0.051821 0.897949 O\n0.238091 0.588725 0.445847 O\n0.000776 0.817463 0.612720 O\n0.502415 0.113746 0.312962 O\n0.051821 0.897949 0.264477 O\n0.312962 0.502415 0.113746 O\n0.113746 0.312962 0.502415 O\n",
"nsites": 36,
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"volume_molar": 7.872022127974179,
"formula_full": "Ti3 Fe2 Te1 P6 O24",
"formula_reduced": "Ti3Fe2Te(PO4)6",
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"energy": -290.18232224,
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{
"id": "mp-867126",
"created_at": "2022-09-04T14:41:50.511525Z",
"structure_string": "Rb3\n1.0\n12.341583 -2.537458 0.000000\n12.341583 2.537458 0.000000\n11.819876 0.000000 4.363932\nRb\n3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.777799 0.777799 0.777799 Rb\n0.222201 0.222201 0.222201 Rb\n",
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},
{
"id": "mp-979425",
"created_at": "2022-09-04T14:41:50.516687Z",
"structure_string": "Y1 Ho1 Ag2\n1.0\n0.000000 3.642032 3.642032\n3.642032 0.000000 3.642032\n3.642032 3.642032 0.000000\nY Ho Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Ho\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
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"formula_full": "Y1 Ho1 Ag2",
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{
"id": "mp-1224892",
"created_at": "2022-09-04T14:41:50.522627Z",
"structure_string": "Ga1 Fe3\n1.0\n1.536334 -2.055486 0.000000\n1.536334 2.055486 0.000000\n0.000000 0.000000 7.895061\nGa Fe\n1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.745664 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.254336 Fe\n",
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"volume": 49.86383198262542,
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{
"id": "mp-1233867",
"created_at": "2022-09-04T14:41:50.527960Z",
"structure_string": "Mg1 V6 O5 F19\n1.0\n5.480139 -0.039218 -0.005235\n-0.035759 5.394956 -0.004634\n-2.702257 0.002091 15.192315\nMg V O F\n1 6 5 19\ndirect\n0.321769 0.762259 0.151975 Mg\n0.030238 0.969825 0.987214 V\n0.143572 0.473667 0.342361 V\n0.263722 0.035851 0.664356 V\n0.530269 0.470206 0.990714 V\n0.676287 0.006817 0.345045 V\n0.768258 0.486721 0.664927 V\n0.020893 0.217932 0.645620 O\n0.524056 0.298018 0.646981 O\n0.730714 0.247562 0.994626 O\n0.268328 0.764328 0.008430 O\n0.896961 0.266463 0.323341 O\n0.238017 0.268637 0.969805 F\n0.127520 0.741581 0.689285 F\n0.097360 0.040984 0.113794 F\n0.248562 0.455231 0.458919 F\n0.388037 0.087489 0.777172 F\n0.124331 0.575073 0.218092 F\n0.299290 0.938389 0.558040 F\n0.480217 0.562422 0.880117 F\n0.397862 0.230777 0.321754 F\n0.442619 0.733133 0.349947 F\n0.629955 0.774138 0.689194 F\n0.514585 0.476757 0.112436 F\n0.715076 0.053892 0.458523 F\n0.897367 0.434883 0.777022 F\n0.600430 0.936537 0.220611 F\n0.804384 0.577824 0.557785 F\n0.890803 0.969216 0.874205 F\n0.771115 0.732678 0.017448 F\n0.943115 0.773206 0.355446 F\n",
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{
"id": "mp-1044042",
"created_at": "2022-09-04T14:41:45.728102Z",
"structure_string": "Ca4 Sn12 O28\n1.0\n5.369973 0.000000 0.000000\n0.000000 10.348789 0.000000\n0.000000 0.000000 10.807664\nCa Sn O\n4 12 28\ndirect\n0.332499 0.118877 0.250000 Ca\n0.832499 0.381123 0.750000 Ca\n0.667501 0.881123 0.750000 Ca\n0.167501 0.618877 0.250000 Ca\n0.618161 0.643765 0.009548 Sn\n0.118161 0.856235 0.990452 Sn\n0.381839 0.356235 0.509548 Sn\n0.881839 0.143765 0.490452 Sn\n0.670325 0.840377 0.250000 Sn\n0.170325 0.659623 0.750000 Sn\n0.329675 0.159623 0.750000 Sn\n0.829675 0.340377 0.250000 Sn\n0.118161 0.856235 0.509548 Sn\n0.618161 0.643765 0.490452 Sn\n0.881839 0.143765 0.009548 Sn\n0.381839 0.356235 0.990452 Sn\n0.104423 0.251725 0.882799 O\n0.604423 0.248275 0.117201 O\n0.895577 0.748275 0.382799 O\n0.395577 0.751725 0.617201 O\n0.895577 0.748275 0.117201 O\n0.395577 0.751725 0.882799 O\n0.104423 0.251725 0.617201 O\n0.604423 0.248275 0.382799 O\n0.590006 0.225813 0.877112 O\n0.090006 0.274187 0.122888 O\n0.409994 0.774187 0.377112 O\n0.909994 0.725813 0.622888 O\n0.409994 0.774187 0.122888 O\n0.909994 0.725813 0.877112 O\n0.590006 0.225813 0.622888 O\n0.090006 0.274187 0.377112 O\n0.772287 0.524832 0.250000 O\n0.272287 0.975168 0.750000 O\n0.227713 0.475168 0.750000 O\n0.727713 0.024832 0.250000 O\n0.804335 0.972783 0.567321 O\n0.304335 0.527217 0.432679 O\n0.195665 0.027217 0.067321 O\n0.695665 0.472783 0.932679 O\n0.195665 0.027217 0.432679 O\n0.695665 0.472783 0.567321 O\n0.804335 0.972783 0.932679 O\n0.304335 0.527217 0.067321 O\n",
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{
"id": "mp-1235972",
"created_at": "2022-09-04T14:41:50.516774Z",
"structure_string": "Li1 Ho2 Cu1 Si4 O12\n1.0\n5.187938 -0.011039 0.397383\n1.461522 6.277955 3.037561\n-0.032270 0.051521 7.766832\nLi Ho Cu Si O\n1 2 1 4 12\ndirect\n0.485861 0.197754 0.589317 Li\n0.017568 0.785559 0.424802 Ho\n0.980625 0.220726 0.561801 Ho\n0.995410 0.999127 0.999782 Cu\n0.574396 0.599732 0.214947 Si\n0.420480 0.404966 0.787110 Si\n0.444744 0.182836 0.220624 Si\n0.558857 0.807155 0.781175 Si\n0.295101 0.760398 0.209265 O\n0.687492 0.239603 0.772611 O\n0.313588 0.334616 0.003866 O\n0.686118 0.661421 0.998165 O\n0.200569 0.429679 0.631616 O\n0.806129 0.565828 0.363689 O\n0.298902 0.992083 0.771393 O\n0.714314 0.019557 0.211943 O\n0.532205 0.344224 0.306596 O\n0.466278 0.649947 0.703109 O\n0.215984 0.086294 0.365969 O\n0.777602 0.922198 0.632220 O\n",
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{
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"elements": [
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],
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"density": 3.461661101958123,
"density_atomic": 0.06870858415751778,
"volume": 1309.8799968526582,
"volume_molar": 8.764757466394517,
"formula_full": "Ca19 Mg1 As14 O56",
"formula_reduced": "Ca19Mg(AsO4)14",
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"updated_at": "2021-11-28T01:35:29.337000Z",
"spacegroup": 146
},
{
"id": "mp-1210031",
"created_at": "2022-09-04T14:41:50.532890Z",
"structure_string": "Na4 Sr4 Ga4 F24\n1.0\n5.446894 0.000000 0.000000\n0.000000 9.377026 0.000000\n0.000000 0.000000 10.482643\nNa Sr Ga F\n4 4 4 24\ndirect\n0.043833 0.646373 0.082971 Na\n0.456167 0.353627 0.582971 Na\n0.956167 0.146373 0.417029 Na\n0.543833 0.853627 0.917029 Na\n0.505539 0.314482 0.177497 Sr\n0.994461 0.685518 0.677497 Sr\n0.494461 0.814482 0.322503 Sr\n0.005539 0.185518 0.822503 Sr\n0.036828 0.000890 0.126338 Ga\n0.463172 0.999110 0.626338 Ga\n0.963172 0.500890 0.373662 Ga\n0.536828 0.499110 0.873662 Ga\n0.213527 0.141032 0.586578 F\n0.286473 0.858968 0.086578 F\n0.786473 0.641032 0.913422 F\n0.713527 0.358968 0.413422 F\n0.208474 0.620759 0.296931 F\n0.291526 0.379241 0.796931 F\n0.791526 0.120759 0.203069 F\n0.708474 0.879241 0.703069 F\n0.216764 0.157655 0.048906 F\n0.283236 0.842345 0.548906 F\n0.783236 0.657655 0.451094 F\n0.716764 0.342345 0.951094 F\n0.155449 0.339818 0.318048 F\n0.344551 0.660182 0.818048 F\n0.844551 0.839818 0.181952 F\n0.655449 0.160182 0.681952 F\n0.362595 0.504283 0.032120 F\n0.137405 0.495717 0.532120 F\n0.637405 0.004283 0.467880 F\n0.862595 0.995717 0.967880 F\n0.217676 0.021675 0.282844 F\n0.282324 0.978325 0.782844 F\n0.782324 0.521675 0.217156 F\n0.717676 0.478325 0.717156 F\n",
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},
{
"id": "mp-1033816",
"created_at": "2022-09-04T14:41:46.243386Z",
"structure_string": "Mg14 Nb1 Bi1 O16\n1.0\n8.779059 0.000000 0.000000\n0.000000 8.831295 0.000000\n0.000000 0.000000 4.452763\nMg Nb Bi O\n14 1 1 16\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.240329 0.500000 Mg\n0.000000 0.759671 0.500000 Mg\n0.500000 0.248277 0.500000 Mg\n0.500000 0.751723 0.500000 Mg\n0.256195 0.000000 0.500000 Mg\n0.263997 0.500000 0.500000 Mg\n0.743805 0.000000 0.500000 Mg\n0.736003 0.500000 0.500000 Mg\n0.260172 0.244936 0.000000 Mg\n0.260172 0.755064 -0.000000 Mg\n0.739828 0.244936 0.000000 Mg\n0.739828 0.755064 -0.000000 Mg\n0.000000 0.000000 -0.000000 Nb\n0.000000 0.500000 -0.000000 Bi\n0.263106 0.000000 -0.000000 O\n0.274457 0.500000 0.000000 O\n0.736894 0.000000 -0.000000 O\n0.725543 0.500000 -0.000000 O\n0.248844 0.250119 0.500000 O\n0.248844 0.749881 0.500000 O\n0.751156 0.250119 0.500000 O\n0.751156 0.749881 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.242555 -0.000000 O\n0.000000 0.757445 -0.000000 O\n0.500000 0.246487 0.000000 O\n0.500000 0.753513 -0.000000 O\n",
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}
]
}