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{
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"structure_string": "Ba2 Sr3 Ca1 Mg2 Si4 O16\n1.0\n5.544910 0.000000 0.000000\n0.000000 7.046457 0.000000\n0.000000 0.000424 9.600479\nBa Sr Ca Mg Si O\n2 3 1 2 4 16\ndirect\n0.500000 0.500253 0.000378 Ba\n0.000000 0.500725 0.499612 Ba\n0.000000 0.837560 0.833250 Sr\n0.000000 0.161547 0.167429 Sr\n0.500000 0.162043 0.665907 Sr\n0.500000 0.831252 0.333464 Ca\n0.500000 0.999922 0.001324 Mg\n0.000000 0.999772 0.498726 Mg\n0.500000 0.272698 0.333318 Si\n0.000000 0.270515 0.833376 Si\n0.000000 0.729062 0.168203 Si\n0.500000 0.729187 0.665091 Si\n0.736973 0.177763 0.412153 O\n0.237551 0.176757 0.912745 O\n0.263027 0.177763 0.412153 O\n0.762449 0.176757 0.912745 O\n0.500000 0.177915 0.175388 O\n0.000000 0.176679 0.674842 O\n0.760722 0.822934 0.090223 O\n0.263694 0.822818 0.584591 O\n0.239278 0.822934 0.090223 O\n0.736306 0.822818 0.584591 O\n0.000000 0.822787 0.326262 O\n0.500000 0.822894 0.824042 O\n0.500000 0.504496 0.333350 O\n0.000000 0.499499 0.833357 O\n0.000000 0.500256 0.166845 O\n0.500000 0.500390 0.666412 O\n",
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"formula_full": "Ba2 Sr3 Ca1 Mg2 Si4 O16",
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{
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"structure_string": "Pr3 Mg3 In3\n1.0\n3.919096 -6.788074 0.000000\n3.919096 6.788074 0.000000\n0.000000 0.000000 4.743540\nPr Mg In\n3 3 3\ndirect\n0.578523 0.000000 0.000000 Pr\n0.000000 0.578523 0.000000 Pr\n0.421477 0.421477 0.000000 Pr\n0.244106 0.000000 0.500000 Mg\n0.000000 0.244106 0.500000 Mg\n0.755894 0.755894 0.500000 Mg\n0.333333 0.666667 0.500000 In\n0.666667 0.333333 0.500000 In\n0.000000 0.000000 0.000000 In\n",
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"volume": 252.38586755198656,
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"spacegroup": 189
},
{
"id": "mp-1224851",
"created_at": "2022-09-04T14:39:25.170752Z",
"structure_string": "Ga1 Cu1 Ge1 Se4\n1.0\n-2.791350 2.791350 5.469014\n2.791350 -2.791350 5.469014\n2.791350 2.791350 -5.469014\nGa Cu Ge Se\n1 1 1 4\ndirect\n0.500000 0.500000 0.000000 Ga\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Ge\n0.115132 0.118158 0.472855 Se\n0.645303 0.642277 0.527145 Se\n0.357723 0.884868 0.003026 Se\n0.881842 0.354697 0.996974 Se\n",
"nsites": 7,
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"density": 5.082918034851982,
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"formula_full": "Ga1 Cu1 Ge1 Se4",
"formula_reduced": "GaCuGeSe4",
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},
{
"id": "mp-1222749",
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"spacegroup": 191
},
{
"id": "mp-1211649",
"created_at": "2022-09-04T14:39:25.183394Z",
"structure_string": "K8 Hf2 O8\n1.0\n6.614610 0.000000 0.000000\n2.590449 6.096470 0.000000\n1.697942 2.612999 9.365477\nK Hf O\n8 2 8\ndirect\n0.777512 0.040637 0.382215 K\n0.222488 0.959363 0.617785 K\n0.742136 0.588284 0.166785 K\n0.257864 0.411716 0.833215 K\n0.242602 0.763760 0.025884 K\n0.757398 0.236240 0.974116 K\n0.273298 0.512700 0.441421 K\n0.726702 0.487300 0.558579 K\n0.276843 0.154289 0.246214 Hf\n0.723157 0.845711 0.753786 Hf\n0.039746 0.290836 0.377888 O\n0.960254 0.709164 0.622112 O\n0.541886 0.155017 0.647812 O\n0.458114 0.844983 0.352188 O\n0.462228 0.341562 0.190986 O\n0.537772 0.658438 0.809014 O\n0.132299 0.159475 0.086050 O\n0.867701 0.840525 0.913950 O\n",
"nsites": 18,
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"elements": [
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"volume": 377.6700848040161,
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"formula_full": "K8 Hf2 O8",
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"energy": -111.94831939,
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},
{
"id": "mp-775780",
"created_at": "2022-09-04T14:39:25.183601Z",
"structure_string": "Ti3 Cr2 Co1 P6 O24\n1.0\n7.490815 -4.319208 0.000000\n7.490815 4.319208 0.000000\n5.000358 0.000000 7.054381\nTi Cr Co P O\n3 2 1 6 24\ndirect\n0.144339 0.144339 0.144339 Ti\n0.354871 0.354871 0.354871 Ti\n0.645954 0.645954 0.645954 Ti\n0.997145 0.997145 0.997145 Cr\n0.499452 0.499452 0.499452 Cr\n0.855118 0.855118 0.855118 Co\n0.457897 0.751592 0.043316 P\n0.751592 0.043316 0.457897 P\n0.957275 0.543467 0.250261 P\n0.250261 0.957275 0.543467 P\n0.543467 0.250261 0.957275 P\n0.043316 0.457897 0.751592 P\n0.493734 0.312878 0.120163 O\n0.120163 0.493734 0.312878 O\n0.260729 0.914985 0.058018 O\n0.312878 0.120163 0.493734 O\n0.612743 0.806598 0.012825 O\n0.434282 0.583788 0.235003 O\n0.914985 0.058018 0.260729 O\n0.583788 0.235003 0.434282 O\n0.000235 0.377648 0.194210 O\n0.235003 0.434282 0.583788 O\n0.946856 0.734351 0.089089 O\n0.194210 0.000235 0.377648 O\n0.806598 0.012825 0.612743 O\n0.058018 0.260729 0.914985 O\n0.766235 0.554663 0.418177 O\n0.012825 0.612743 0.806598 O\n0.418177 0.766235 0.554663 O\n0.089089 0.946856 0.734351 O\n0.554663 0.418177 0.766235 O\n0.377648 0.194210 0.000235 O\n0.694773 0.877583 0.499749 O\n0.734351 0.089089 0.946856 O\n0.877583 0.499749 0.694773 O\n0.499749 0.694773 0.877583 O\n",
"nsites": 36,
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"elements": [
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],
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"formula_full": "Ti3 Cr2 Co1 P6 O24",
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"energy": -299.31633103,
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"spacegroup": 146
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{
"id": "mp-772925",
"created_at": "2022-09-04T14:39:25.190957Z",
"structure_string": "Li8 Ti10 O24\n1.0\n5.288158 0.000000 0.000000\n1.832920 9.354051 0.000000\n2.057781 2.535116 9.379717\nLi Ti O\n8 10 24\ndirect\n0.132125 0.408060 0.404374 Li\n0.338455 0.576808 0.110930 Li\n0.273272 0.907074 0.022621 Li\n0.310334 0.769983 0.555790 Li\n0.689666 0.230017 0.444210 Li\n0.726728 0.092926 0.977379 Li\n0.661545 0.423192 0.889070 Li\n0.867875 0.591940 0.595626 Li\n0.273124 0.099414 0.275403 Ti\n0.176821 0.099182 0.674995 Ti\n0.188259 0.259028 0.932125 Ti\n0.137048 0.594236 0.850612 Ti\n0.433059 0.412336 0.646008 Ti\n0.566941 0.587664 0.353992 Ti\n0.862952 0.405764 0.149388 Ti\n0.811741 0.740972 0.067875 Ti\n0.823179 0.900818 0.325005 Ti\n0.726876 0.900586 0.724597 Ti\n0.046681 0.263045 0.303118 O\n0.235921 0.422775 0.010869 O\n0.343400 0.102405 0.087990 O\n0.104177 0.101743 0.861548 O\n0.058584 0.425700 0.778540 O\n0.120165 0.930420 0.377743 O\n0.322454 0.261832 0.567568 O\n0.262461 0.566973 0.485938 O\n0.584650 0.068924 0.342798 O\n0.161116 0.727342 0.951914 O\n0.542761 0.425260 0.270943 O\n0.474011 0.728834 0.186139 O\n0.525989 0.271166 0.813861 O\n0.457239 0.574740 0.729057 O\n0.838884 0.272658 0.048086 O\n0.415350 0.931076 0.657202 O\n0.737539 0.433027 0.514062 O\n0.677546 0.738168 0.432432 O\n0.879835 0.069580 0.622257 O\n0.941416 0.574300 0.221460 O\n0.895823 0.898257 0.138452 O\n0.656600 0.897595 0.912010 O\n0.764079 0.577225 0.989131 O\n0.953319 0.736955 0.696882 O\n",
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{
"id": "mp-1227215",
"created_at": "2022-09-04T14:39:25.192389Z",
"structure_string": "Cd2 Pt18 O24\n1.0\n5.735619 0.000000 0.000000\n0.000000 5.753097 0.000000\n0.000000 0.000000 17.159288\nCd Pt O\n2 18 24\ndirect\n0.500000 0.500000 0.332306 Cd\n0.500000 0.500000 0.667694 Cd\n0.500000 0.000000 0.418576 Pt\n0.500000 0.000000 0.754083 Pt\n0.500000 0.000000 0.082739 Pt\n0.752366 0.500000 0.162260 Pt\n0.757564 0.500000 0.500000 Pt\n0.752366 0.500000 0.837740 Pt\n0.000000 0.756975 0.331474 Pt\n0.000000 0.756975 0.668526 Pt\n0.000000 0.753565 0.000000 Pt\n0.500000 0.000000 0.245917 Pt\n0.500000 0.000000 0.581424 Pt\n0.500000 0.000000 0.917261 Pt\n0.247634 0.500000 0.162260 Pt\n0.242436 0.500000 0.500000 Pt\n0.247634 0.500000 0.837740 Pt\n0.000000 0.243025 0.331474 Pt\n0.000000 0.243025 0.668526 Pt\n0.000000 0.246435 0.000000 Pt\n0.741894 0.741485 0.413201 O\n0.739960 0.739632 0.749416 O\n0.750248 0.752655 0.081755 O\n0.260040 0.260368 0.250584 O\n0.258106 0.258515 0.586799 O\n0.249752 0.247345 0.918245 O\n0.260040 0.739632 0.250584 O\n0.258106 0.741485 0.586799 O\n0.249752 0.752655 0.918245 O\n0.741894 0.258515 0.413201 O\n0.739960 0.260368 0.749416 O\n0.750248 0.247345 0.081755 O\n0.258106 0.258515 0.413201 O\n0.260040 0.260368 0.749416 O\n0.249752 0.247345 0.081755 O\n0.739960 0.739632 0.250584 O\n0.741894 0.741485 0.586799 O\n0.750248 0.752655 0.918245 O\n0.739960 0.260368 0.250584 O\n0.741894 0.258515 0.586799 O\n0.750248 0.247345 0.918245 O\n0.258106 0.741485 0.413201 O\n0.260040 0.739632 0.749416 O\n0.249752 0.752655 0.081755 O\n",
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{
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"structure_string": "Ca4 La6 Si6 O26\n1.0\n4.873970 -8.441963 0.000000\n4.873970 8.441963 0.000000\n0.000000 0.000000 7.136032\nCa La Si O\n4 6 6 26\ndirect\n0.333333 0.666667 0.003389 Ca\n0.666667 0.333333 0.996611 Ca\n0.666667 0.333333 0.503389 Ca\n0.333333 0.666667 0.496611 Ca\n0.759920 0.748255 0.750000 La\n0.240080 0.251745 0.250000 La\n0.988335 0.240080 0.750000 La\n0.011665 0.759920 0.250000 La\n0.251745 0.011665 0.750000 La\n0.748255 0.988335 0.250000 La\n0.597671 0.969680 0.750000 Si\n0.402329 0.030320 0.250000 Si\n0.372009 0.402329 0.750000 Si\n0.627991 0.597671 0.250000 Si\n0.030320 0.627991 0.750000 Si\n0.969680 0.372009 0.250000 Si\n0.403092 0.871016 0.750000 O\n0.596908 0.128984 0.250000 O\n0.467924 0.596908 0.750000 O\n0.532076 0.403092 0.250000 O\n0.128984 0.532076 0.750000 O\n0.871016 0.467924 0.250000 O\n0.660711 0.910613 0.931716 O\n0.339289 0.089387 0.068284 O\n0.249902 0.339289 0.931716 O\n0.339289 0.089387 0.431716 O\n0.750098 0.660711 0.068284 O\n0.660711 0.910613 0.568284 O\n0.089387 0.750098 0.931716 O\n0.750098 0.660711 0.431716 O\n0.910613 0.249902 0.068284 O\n0.249902 0.339289 0.568284 O\n0.910613 0.249902 0.431716 O\n0.089387 0.750098 0.568284 O\n0.838252 0.512157 0.750000 O\n0.161748 0.487843 0.250000 O\n0.673904 0.161748 0.750000 O\n0.326096 0.838252 0.250000 O\n0.487843 0.326096 0.750000 O\n0.512157 0.673904 0.250000 O\n0.000000 0.000000 0.750000 O\n0.000000 0.000000 0.250000 O\n",
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{
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{
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}