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{
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{
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"structure_string": "Sr2 Zr1 Sn1 O6\n1.0\n0.000000 -4.152856 -4.152856\n4.152856 -0.000000 -4.152856\n4.152856 -4.152856 -0.000000\nSr Zr Sn O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Zr\n0.000000 -0.000000 0.000000 Sn\n0.751750 0.248250 0.248250 O\n0.248250 0.751750 0.751750 O\n0.751750 0.248250 0.751750 O\n0.248250 0.751750 0.248250 O\n0.751750 0.751750 0.248250 O\n0.248250 0.248250 0.751750 O\n",
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{
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"structure_string": "Hf4 Pb4 O12\n1.0\n5.809999 0.000000 0.000000\n0.000000 5.836689 0.000000\n0.000000 0.000000 8.278730\nHf Pb O\n4 4 12\ndirect\n0.000000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.498670 0.018267 0.750000 Pb\n0.998670 0.481733 0.250000 Pb\n0.001330 0.518267 0.750000 Pb\n0.501330 0.981733 0.250000 Pb\n0.059549 0.009178 0.250000 O\n0.712861 0.213155 0.029690 O\n0.712861 0.213155 0.470310 O\n0.212861 0.286845 0.970310 O\n0.212861 0.286845 0.529690 O\n0.559549 0.490822 0.750000 O\n0.440451 0.509178 0.250000 O\n0.787139 0.713155 0.029690 O\n0.787139 0.713155 0.470310 O\n0.287139 0.786845 0.529690 O\n0.287139 0.786845 0.970310 O\n0.940451 0.990822 0.750000 O\n",
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"formula_full": "Hf4 Pb4 O12",
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"spacegroup": 62
},
{
"id": "mp-754565",
"created_at": "2022-09-04T14:48:24.020728Z",
"structure_string": "Li1 Fe6 O7 F5\n1.0\n5.851595 0.000000 0.000000\n-0.921113 5.968032 0.000000\n-1.056528 -1.258662 5.873168\nLi Fe O F\n1 6 7 5\ndirect\n0.992742 0.982707 0.995543 Li\n0.298201 0.611916 0.135059 Fe\n0.850467 0.651254 0.372159 Fe\n0.602307 0.154578 0.349579 Fe\n0.400560 0.856131 0.654584 Fe\n0.147222 0.345492 0.609927 Fe\n0.674782 0.412704 0.872878 Fe\n0.928385 0.657805 0.069050 O\n0.571570 0.403119 0.176437 O\n0.592647 0.829927 0.410571 O\n0.188430 0.575399 0.416104 O\n0.820661 0.418667 0.594265 O\n0.404267 0.177466 0.590085 O\n0.413287 0.607187 0.833342 O\n0.319114 0.959494 0.114976 F\n0.941712 0.117543 0.316038 F\n0.055037 0.884867 0.671906 F\n0.682932 0.056268 0.888047 F\n0.115680 0.297480 0.929453 F\n",
"nsites": 19,
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"elements": [
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"volume": 205.10574595848132,
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"formula_full": "Li1 Fe6 O7 F5",
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{
"id": "mp-554041",
"created_at": "2022-09-04T14:47:26.556122Z",
"structure_string": "Na4 Al4 B4 O14\n1.0\n2.436285 -4.219770 0.000000\n2.436285 4.219770 0.000000\n0.000000 0.000000 15.594509\nNa Al B O\n4 4 4 14\ndirect\n0.000000 0.000000 0.250000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.750000 Na\n0.333333 0.666667 0.638803 Al\n0.666667 0.333333 0.138803 Al\n0.333333 0.666667 0.861197 Al\n0.666667 0.333333 0.361197 Al\n0.666667 0.333333 0.895881 B\n0.333333 0.666667 0.395881 B\n0.333333 0.666667 0.104119 B\n0.666667 0.333333 0.604119 B\n0.960701 0.605585 0.895930 O\n0.394415 0.039299 0.604070 O\n0.960701 0.355116 0.604070 O\n0.355116 0.394415 0.395930 O\n0.039299 0.644884 0.395930 O\n0.644884 0.039299 0.895930 O\n0.605585 0.644884 0.104070 O\n0.039299 0.394415 0.104070 O\n0.355116 0.960701 0.104070 O\n0.644884 0.605585 0.604070 O\n0.394415 0.355116 0.895930 O\n0.605585 0.960701 0.395930 O\n0.666667 0.333333 0.250000 O\n0.333333 0.666667 0.750000 O\n",
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"formula_full": "Na4 Al4 B4 O14",
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"updated_at": "2021-11-28T01:38:11.107000Z",
"spacegroup": 163
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{
"id": "mp-1778",
"created_at": "2022-09-04T14:47:26.105300Z",
"structure_string": "Be1 O1\n1.0\n0.000000 1.912045 1.912045\n1.912045 0.000000 1.912045\n1.912045 1.912045 0.000000\nBe O\n1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.750000 0.750000 0.750000 O\n",
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"formula_full": "Be1 O1",
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"updated_at": "2021-11-28T01:38:10.209000Z",
"spacegroup": 216
},
{
"id": "mp-1520412",
"created_at": "2022-09-04T14:47:34.929094Z",
"structure_string": "K1 Ce1 Nb1 Sn1 O6\n1.0\n-0.000000 -4.250584 -4.250584\n4.250584 0.000000 -4.250584\n4.250584 -4.250584 0.000000\nK Ce Nb Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n-0.000000 -0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 Nb\n0.750000 0.750000 0.750000 Sn\n0.737033 0.262967 0.262967 O\n0.262967 0.737033 0.737033 O\n0.737033 0.262967 0.737033 O\n0.262967 0.737033 0.262967 O\n0.737033 0.737033 0.262967 O\n0.262967 0.262967 0.737033 O\n",
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"elements": [
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],
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"density": 5.263177545113604,
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"formula_full": "K1 Ce1 Nb1 Sn1 O6",
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{
"id": "mp-1518314",
"created_at": "2022-09-04T14:47:27.080529Z",
"structure_string": "Sr4 Ca4 Nd4 Sb4 O24\n1.0\n8.440330 0.000000 0.000000\n0.000000 8.437001 0.000000\n0.000000 0.000000 8.428671\nSr Ca Nd Sb O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.000000 Ca\n0.000000 -0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.750386 0.752240 0.750397 Nd\n0.249614 0.247760 0.750397 Nd\n0.249614 0.752240 0.249603 Nd\n0.750386 0.247760 0.249603 Nd\n0.250713 0.247538 0.249636 Sb\n0.749287 0.752462 0.249636 Sb\n0.749287 0.247538 0.750364 Sb\n0.250713 0.752462 0.750364 Sb\n0.020607 0.194137 0.291659 O\n0.979393 0.805863 0.291659 O\n0.979393 0.194137 0.708341 O\n0.020607 0.805863 0.708341 O\n0.294676 0.018855 0.196628 O\n0.294676 0.981145 0.803372 O\n0.705324 0.981145 0.196628 O\n0.705324 0.018855 0.803372 O\n0.201788 0.283515 0.019471 O\n0.798212 0.283515 0.980529 O\n0.201788 0.716485 0.980529 O\n0.798212 0.716485 0.019471 O\n0.481750 0.295198 0.216896 O\n0.518250 0.704802 0.216896 O\n0.518250 0.295198 0.783104 O\n0.481750 0.704802 0.783104 O\n0.214179 0.480161 0.292236 O\n0.214179 0.519839 0.707764 O\n0.785821 0.519839 0.292236 O\n0.785821 0.480161 0.707764 O\n0.294548 0.213966 0.481275 O\n0.705452 0.213966 0.518725 O\n0.294548 0.786034 0.518725 O\n0.705452 0.786034 0.481275 O\n",
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{
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"structure_string": "Na4 P2 H6 O10\n1.0\n5.684897 0.000000 0.000000\n-1.168555 5.648046 0.000000\n-2.562517 -2.556782 7.192836\nNa P H O\n4 2 6 10\ndirect\n0.483613 0.334061 0.785627 Na\n0.516387 0.665939 0.214373 Na\n0.263696 0.722558 0.563475 Na\n0.736304 0.277442 0.436525 Na\n0.128623 0.086847 0.293381 P\n0.871377 0.913153 0.706619 P\n0.250174 0.139430 0.060212 H\n0.749826 0.860570 0.939788 H\n0.198080 0.713912 0.882573 H\n0.801920 0.286088 0.117427 H\n0.057937 0.425939 0.844717 H\n0.942063 0.574061 0.155283 H\n0.192830 0.287341 0.479206 O\n0.807170 0.712659 0.520794 O\n0.835053 0.011997 0.166290 O\n0.164947 0.988003 0.833710 O\n0.219986 0.857699 0.310089 O\n0.780014 0.142301 0.689911 O\n0.297948 0.230678 0.196779 O\n0.702052 0.769322 0.803221 O\n0.230119 0.557847 0.902694 O\n0.769881 0.442153 0.097306 O\n",
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"formula_full": "Na4 P2 H6 O10",
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{
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"updated_at": "2021-11-28T01:38:32.928000Z",
"spacegroup": 15
},
{
"id": "mp-676512",
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"structure_string": "Na3 Al1 F6\n1.0\n4.886560 -2.797257 0.000000\n4.886560 2.797257 0.000000\n3.285302 0.000000 4.572736\nNa Al F\n3 1 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.251219 0.251219 0.251219 Na\n0.748781 0.748781 0.748781 Na\n0.500000 0.500000 0.500000 Al\n0.815585 0.285592 0.626595 F\n0.714408 0.373405 0.184415 F\n0.373405 0.184415 0.714408 F\n0.626595 0.815585 0.285592 F\n0.285592 0.626595 0.815585 F\n0.184415 0.714408 0.373405 F\n",
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{
"id": "mp-761104",
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"structure_string": "Li2 V4 O2 F10\n1.0\n5.298604 0.006945 -0.035338\n0.036289 3.593279 4.237088\n-0.036862 -6.164999 4.270133\nLi V O F\n2 4 2 10\ndirect\n0.474978 0.223138 0.135859 Li\n0.975002 0.723112 0.635835 Li\n0.503637 0.816061 0.828138 V\n0.505396 0.812753 0.357660 V\n0.003650 0.316104 0.328181 V\n0.005408 0.312800 0.857648 V\n0.115454 0.312500 0.093693 O\n0.615468 0.812504 0.593702 O\n0.907879 0.338411 0.592563 F\n0.407944 0.838515 0.092548 F\n0.167098 0.993586 0.769661 F\n0.667048 0.493655 0.269616 F\n0.305558 0.515577 0.790880 F\n0.805690 0.015599 0.290835 F\n0.324084 0.129128 0.384185 F\n0.824005 0.629097 0.884247 F\n0.671464 0.136949 0.912397 F\n0.171457 0.636951 0.412504 F\n",
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{
"id": "mp-768763",
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"structure_string": "Li8 Al2 Cr6 O16\n1.0\n4.381435 2.529623 0.000907\n1.461220 0.843636 4.856801\n5.859217 -10.148464 0.000000\nLi Al Cr O\n8 2 6 16\ndirect\n0.500008 0.000001 0.124997 Li\n0.500004 0.999998 0.624996 Li\n0.500003 0.999995 0.374994 Li\n0.500004 0.000007 0.874994 Li\n0.000001 0.000004 0.001302 Li\n0.000004 0.999995 0.501306 Li\n0.999998 0.999998 0.248682 Li\n0.000004 0.999999 0.748685 Li\n0.999978 0.500000 0.124998 Al\n0.000007 0.499998 0.625006 Al\n0.999940 0.500002 0.875017 Cr\n0.500052 0.500028 0.501144 Cr\n0.500033 0.499996 0.248861 Cr\n0.000072 0.499946 0.375005 Cr\n0.499859 0.500046 0.001161 Cr\n0.499994 0.499968 0.748840 Cr\n0.245824 0.720076 0.125014 O\n0.245838 0.720059 0.624994 O\n0.754156 0.279957 0.125006 O\n0.754177 0.279938 0.624996 O\n0.260069 0.728407 0.374993 O\n0.260076 0.728425 0.874989 O\n0.739926 0.271581 0.374992 O\n0.739924 0.271614 0.874995 O\n0.234312 0.278879 0.004779 O\n0.234316 0.278879 0.504773 O\n0.234313 0.278873 0.245233 O\n0.234319 0.278878 0.745232 O\n0.765701 0.721114 0.004777 O\n0.765698 0.721117 0.504772 O\n0.765692 0.721110 0.245236 O\n0.765703 0.721111 0.745232 O\n",
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"formula_full": "Li8 Al2 Cr6 O16",
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}
]
}