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{
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{
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"structure_string": "Cs4 W12 Br28\n1.0\n5.271534 -9.130564 0.000000\n5.271534 9.130564 0.000000\n0.000000 0.000000 15.980542\nCs W Br\n4 12 28\ndirect\n0.000000 0.000000 0.499517 Cs\n0.000000 0.000000 0.999517 Cs\n0.666667 0.333333 0.738847 Cs\n0.333333 0.666667 0.238847 Cs\n0.478231 0.665033 0.682290 W\n0.334967 0.813199 0.682290 W\n0.186801 0.521769 0.682290 W\n0.665033 0.478231 0.182290 W\n0.521769 0.186801 0.182290 W\n0.813199 0.334967 0.182290 W\n0.521285 0.334022 0.317739 W\n0.665978 0.187263 0.317739 W\n0.812737 0.478715 0.317739 W\n0.334022 0.521285 0.817739 W\n0.478715 0.812737 0.817739 W\n0.187263 0.665978 0.817739 W\n0.333333 0.666667 0.546827 Br\n0.666667 0.333333 0.046827 Br\n0.666667 0.333333 0.453219 Br\n0.333333 0.666667 0.953219 Br\n0.627812 0.954879 0.679782 Br\n0.045121 0.672933 0.679782 Br\n0.327067 0.372188 0.679782 Br\n0.954879 0.627812 0.179782 Br\n0.372188 0.327067 0.179782 Br\n0.672933 0.045121 0.179782 Br\n0.373208 0.043804 0.320066 Br\n0.956196 0.329404 0.320066 Br\n0.670596 0.626792 0.320066 Br\n0.043804 0.373208 0.820066 Br\n0.626792 0.670596 0.820066 Br\n0.329404 0.956196 0.820066 Br\n0.681914 0.655318 0.591863 Br\n0.344682 0.026596 0.591863 Br\n0.973404 0.318086 0.591863 Br\n0.655318 0.681914 0.091863 Br\n0.318086 0.973404 0.091863 Br\n0.026596 0.344682 0.091863 Br\n0.318423 0.344058 0.407699 Br\n0.655942 0.974365 0.407699 Br\n0.025635 0.681577 0.407699 Br\n0.344058 0.318423 0.907699 Br\n0.681577 0.025635 0.907699 Br\n0.974365 0.655942 0.907699 Br\n",
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"formula_full": "Cs4 W12 Br28",
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{
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"structure_string": "Ba1 Ca1 W4 O8\n1.0\n2.934530 -5.082754 0.000000\n2.934530 5.082754 0.000000\n0.000000 0.000000 7.519639\nBa Ca W O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.726436 W\n0.666667 0.333333 0.726436 W\n0.333333 0.666667 0.273564 W\n0.666667 0.333333 0.273564 W\n0.303223 0.303223 0.705357 O\n0.696777 0.000000 0.705357 O\n0.000000 0.696777 0.705357 O\n0.696777 0.696777 0.294643 O\n0.000000 0.303223 0.294643 O\n0.303223 0.000000 0.294643 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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"formula_full": "Ba1 Ca1 W4 O8",
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{
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"structure_string": "Rb4 V4 O4 F12\n1.0\n0.000000 -0.000001 3.951729\n6.916276 0.000111 0.000000\n0.000243 15.179115 -0.000002\nRb V O F\n4 4 4 12\ndirect\n0.999998 0.690057 0.834297 Rb\n0.000000 0.309981 0.165674 Rb\n0.000006 0.190091 0.665700 Rb\n0.000003 0.810021 0.334306 Rb\n0.500000 0.657795 0.586132 V\n0.499999 0.342313 0.413854 V\n0.500002 0.157698 0.913887 V\n0.499998 0.842093 0.086143 V\n0.500004 0.891077 0.605595 O\n0.499999 0.109033 0.394389 O\n0.500003 0.390993 0.894419 O\n0.500002 0.608813 0.105610 O\n0.499999 0.651436 0.455027 F\n0.500000 0.348697 0.544957 F\n0.500000 0.151309 0.044980 F\n0.499997 0.848564 0.955057 F\n0.499997 0.542042 0.701327 F\n0.500001 0.458101 0.298668 F\n0.500001 0.041999 0.798682 F\n0.499996 0.957930 0.201300 F\n0.999999 0.614356 0.584994 F\n0.000000 0.385757 0.414991 F\n0.999999 0.114286 0.915006 F\n0.999997 0.885559 0.085007 F\n",
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{
"id": "mp-685977",
"created_at": "2022-09-04T14:46:08.189134Z",
"structure_string": "Gd5 Ag1 Se8\n1.0\n-4.379378 4.379378 4.427722\n4.379378 -4.379378 4.427722\n4.379378 4.379378 -4.427722\nGd Ag Se\n5 1 8\ndirect\n0.367239 0.988720 0.116095 Gd\n0.011280 0.127375 0.378519 Gd\n0.872625 0.251144 0.883905 Gd\n0.500000 0.500000 0.000000 Gd\n0.748856 0.632761 0.621481 Gd\n0.250000 0.750000 0.500000 Ag\n0.618303 0.869095 0.889009 Se\n0.130905 0.019914 0.749208 Se\n0.270706 0.381697 0.250792 Se\n0.490428 0.247985 0.608379 Se\n0.117950 0.509572 0.757557 Se\n0.752015 0.360394 0.242443 Se\n0.980086 0.729294 0.110991 Se\n0.639606 0.882050 0.391621 Se\n",
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"density": 7.45900664967894,
"density_atomic": 0.041215714624340205,
"volume": 339.6762649295958,
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"formula_full": "Gd5 Ag1 Se8",
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"energy": -128.35382106,
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{
"id": "mp-540672",
"created_at": "2022-09-04T14:46:08.190609Z",
"structure_string": "Ti14 Br32\n1.0\n7.279963 0.000000 0.000000\n0.000000 10.666844 0.000000\n0.000000 0.000000 15.473740\nTi Br\n14 32\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.540037 0.764012 Ti\n0.500000 0.459963 0.235988 Ti\n0.000000 0.040037 0.735988 Ti\n0.000000 0.959963 0.264012 Ti\n0.697536 0.743055 0.860853 Ti\n0.697536 0.256945 0.139147 Ti\n0.802464 0.243055 0.639147 Ti\n0.802464 0.756945 0.360853 Ti\n0.302464 0.256945 0.139147 Ti\n0.302464 0.743055 0.860853 Ti\n0.197536 0.756945 0.360853 Ti\n0.197536 0.243055 0.639147 Ti\n0.000000 0.757908 0.980644 Br\n0.000000 0.242092 0.019356 Br\n0.500000 0.257908 0.519356 Br\n0.500000 0.742092 0.480644 Br\n0.500000 0.756299 0.992541 Br\n0.500000 0.243701 0.007459 Br\n0.000000 0.256299 0.507459 Br\n0.000000 0.743701 0.492541 Br\n0.000000 0.772952 0.752438 Br\n0.000000 0.227048 0.247562 Br\n0.500000 0.272952 0.747562 Br\n0.500000 0.727048 0.252438 Br\n0.500000 0.769950 0.726833 Br\n0.500000 0.230050 0.273167 Br\n0.000000 0.269950 0.773167 Br\n0.000000 0.730050 0.226833 Br\n0.752906 0.003374 0.871224 Br\n0.752906 0.996626 0.128776 Br\n0.747094 0.503374 0.628776 Br\n0.747094 0.496626 0.371224 Br\n0.247094 0.996626 0.128776 Br\n0.247094 0.003374 0.871224 Br\n0.252906 0.496626 0.371224 Br\n0.252906 0.503374 0.628776 Br\n0.749580 0.511800 0.874031 Br\n0.749580 0.488200 0.125969 Br\n0.750420 0.011800 0.625969 Br\n0.750420 0.988200 0.374031 Br\n0.250420 0.488200 0.125969 Br\n0.250420 0.511800 0.874031 Br\n0.249580 0.988200 0.374031 Br\n0.249580 0.011800 0.625969 Br\n",
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{
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"structure_string": "Ba8 P8 H8 O32\n1.0\n11.590218 7.160527 0.000000\n-11.590218 7.160527 0.000000\n0.000000 0.203327 4.728282\nBa P H O\n8 8 8 32\ndirect\n0.323222 0.563218 0.892716 Ba\n0.076939 0.819442 0.067252 Ba\n0.819442 0.076939 0.067252 Ba\n0.563218 0.323222 0.892716 Ba\n0.659367 0.659367 0.395273 Ba\n0.149998 0.149998 0.611850 Ba\n0.430206 0.945263 0.541569 Ba\n0.945263 0.430206 0.541569 Ba\n0.169334 0.671566 0.498736 P\n0.671566 0.169334 0.498736 P\n0.562702 0.813204 0.986261 P\n0.316358 0.071951 0.028363 P\n0.071951 0.316358 0.028363 P\n0.813204 0.562702 0.986261 P\n0.419119 0.419119 0.474290 P\n0.918432 0.918432 0.513945 P\n0.339839 0.339839 0.091333 H\n0.841593 0.841593 0.918459 H\n0.629934 0.885105 0.550908 H\n0.385179 0.141938 0.449857 H\n0.141938 0.385179 0.449857 H\n0.885105 0.629934 0.550908 H\n0.337588 0.739674 0.237067 H\n0.739674 0.337588 0.237067 H\n0.626472 0.911153 0.751591 O\n0.411161 0.142303 0.242641 O\n0.142303 0.411161 0.242641 O\n0.911153 0.626472 0.751591 O\n0.081668 0.634567 0.275663 O\n0.142359 0.582189 0.730386 O\n0.582189 0.142359 0.730386 O\n0.634567 0.081668 0.275663 O\n0.632603 0.848131 0.250760 O\n0.353807 0.141116 0.747293 O\n0.141116 0.353807 0.747293 O\n0.848131 0.632603 0.250760 O\n0.286526 0.678081 0.367963 O\n0.196858 0.787923 0.593871 O\n0.787923 0.196858 0.593871 O\n0.678081 0.286526 0.367963 O\n0.324139 0.324139 0.302237 O\n0.823371 0.823371 0.713049 O\n0.419795 0.529736 0.396400 O\n0.028663 0.918369 0.581379 O\n0.918369 0.028663 0.581379 O\n0.529736 0.419795 0.396400 O\n0.556173 0.704881 0.878916 O\n0.204493 0.061883 0.129837 O\n0.061883 0.204493 0.129837 O\n0.704881 0.556173 0.878916 O\n0.386239 0.386239 0.787753 O\n0.884583 0.884583 0.210880 O\n0.447391 0.808692 0.026245 O\n0.316475 0.959573 0.014792 O\n0.959573 0.316475 0.014792 O\n0.808692 0.447391 0.026245 O\n",
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{
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"structure_string": "Fe2 Cu2 H8 S4 O26\n1.0\n7.228224 0.000000 0.000000\n0.000000 7.430050 0.000000\n0.000000 2.754980 9.697107\nFe Cu H S O\n2 2 8 4 26\ndirect\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.250000 0.396216 0.347965 Cu\n0.750000 0.603784 0.652035 Cu\n0.250000 0.749975 0.050487 H\n0.750000 0.250025 0.949513 H\n0.443804 0.574527 0.733744 H\n0.943804 0.425473 0.266256 H\n0.556196 0.425473 0.266256 H\n0.056196 0.574527 0.733744 H\n0.250000 0.074129 0.446869 H\n0.750000 0.925871 0.553131 H\n0.250000 0.360621 0.014188 S\n0.750000 0.639379 0.985812 S\n0.250000 0.118424 0.711049 S\n0.750000 0.881576 0.288951 S\n0.250000 0.484704 0.108210 O\n0.750000 0.515296 0.891790 O\n0.418722 0.239733 0.042734 O\n0.918722 0.760267 0.957266 O\n0.581278 0.760267 0.957266 O\n0.081278 0.239733 0.042734 O\n0.250000 0.480494 0.871233 O\n0.750000 0.519506 0.128767 O\n0.419658 0.103460 0.797764 O\n0.919658 0.896540 0.202236 O\n0.580342 0.896540 0.202236 O\n0.080342 0.103460 0.797764 O\n0.250000 0.304744 0.607519 O\n0.750000 0.695256 0.392481 O\n0.250000 0.977763 0.632393 O\n0.750000 0.022237 0.367607 O\n0.250000 0.885343 0.042790 O\n0.750000 0.114657 0.957210 O\n0.250000 0.629350 0.356396 O\n0.750000 0.370650 0.643604 O\n0.497078 0.625893 0.639928 O\n0.997078 0.374107 0.360072 O\n0.502922 0.374107 0.360072 O\n0.002922 0.625893 0.639928 O\n0.250000 0.150592 0.347938 O\n0.750000 0.849408 0.652062 O\n",
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{
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{
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{
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{
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}