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{
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"structure_string": "K8 Al4 Sn4 P12 O48\n1.0\n9.942695 0.000000 0.000000\n0.000000 9.942695 0.000000\n0.000000 0.000000 9.942695\nK Al Sn P O\n8 4 4 12 48\ndirect\n0.455645 0.455645 0.455645 K\n0.544355 0.955645 0.044355 K\n0.955645 0.044355 0.544355 K\n0.044355 0.544355 0.955645 K\n0.184076 0.815924 0.315924 K\n0.684076 0.684076 0.684076 K\n0.315924 0.184076 0.815924 K\n0.815924 0.315924 0.184076 K\n0.395175 0.604825 0.104825 Al\n0.895175 0.895175 0.895175 Al\n0.104825 0.395175 0.604825 Al\n0.604825 0.104825 0.395175 Al\n0.336922 0.836922 0.663078 Sn\n0.836922 0.663078 0.336922 Sn\n0.663078 0.336922 0.836922 Sn\n0.163078 0.163078 0.163078 Sn\n0.368200 0.519066 0.794988 P\n0.205012 0.868200 0.980934 P\n0.019066 0.705012 0.631800 P\n0.868200 0.980934 0.205012 P\n0.705012 0.631800 0.019066 P\n0.519066 0.794988 0.368200 P\n0.631800 0.019066 0.705012 P\n0.794988 0.368200 0.519066 P\n0.980934 0.205012 0.868200 P\n0.131800 0.480934 0.294988 P\n0.294988 0.131800 0.480934 P\n0.480934 0.294988 0.131800 P\n0.257097 0.455561 0.709352 O\n0.290648 0.757097 0.044439 O\n0.955561 0.790648 0.742903 O\n0.757097 0.044439 0.290648 O\n0.790648 0.742903 0.955561 O\n0.455561 0.709352 0.257097 O\n0.742903 0.955561 0.790648 O\n0.709352 0.257097 0.455561 O\n0.044439 0.290648 0.757097 O\n0.242903 0.544439 0.209352 O\n0.209352 0.242903 0.544439 O\n0.544439 0.209352 0.242903 O\n0.404715 0.664629 0.750884 O\n0.249116 0.904715 0.835371 O\n0.164629 0.749116 0.595285 O\n0.904715 0.835371 0.249116 O\n0.749116 0.595285 0.164629 O\n0.664629 0.750884 0.404715 O\n0.595285 0.164629 0.749116 O\n0.750884 0.404715 0.664629 O\n0.835371 0.249116 0.904715 O\n0.095285 0.335371 0.250884 O\n0.250884 0.095285 0.335371 O\n0.335371 0.250884 0.095285 O\n0.498386 0.436322 0.761927 O\n0.238073 0.998386 0.063678 O\n0.936322 0.738073 0.501614 O\n0.998386 0.063678 0.238073 O\n0.738073 0.501614 0.936322 O\n0.436322 0.761927 0.498386 O\n0.501614 0.936322 0.738073 O\n0.761927 0.498386 0.436322 O\n0.063678 0.238073 0.998386 O\n0.001614 0.563678 0.261927 O\n0.261927 0.001614 0.563678 O\n0.563678 0.261927 0.001614 O\n0.332552 0.514626 0.945039 O\n0.054961 0.832552 0.985374 O\n0.014626 0.554961 0.667448 O\n0.832552 0.985374 0.054961 O\n0.554961 0.667448 0.014626 O\n0.514626 0.945039 0.332552 O\n0.667448 0.014626 0.554961 O\n0.945039 0.332552 0.514626 O\n0.985374 0.054961 0.832552 O\n0.167448 0.485374 0.445039 O\n0.445039 0.167448 0.485374 O\n0.485374 0.445039 0.167448 O\n",
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"formula_full": "K8 Al4 Sn4 P12 O48",
"formula_reduced": "K2AlSn(PO4)3",
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"spacegroup": 198
},
{
"id": "mp-753481",
"created_at": "2022-09-04T14:43:11.672931Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n-0.000001 5.559958 0.000000\n0.000014 -0.000001 7.930272\n5.789551 -0.000001 0.000011\nLi Ni P O\n4 4 4 16\ndirect\n0.000005 0.999995 0.000000 Li\n0.499995 0.500005 0.500000 Li\n0.499995 0.999995 0.000000 Li\n0.000005 0.500005 0.500000 Li\n0.250000 0.750000 0.750000 Ni\n0.250000 0.750000 0.250000 Ni\n0.750000 0.250000 0.250000 Ni\n0.750000 0.250000 0.750000 Ni\n0.250000 0.120300 0.500000 P\n0.750000 0.620324 0.000001 P\n0.250000 0.379699 0.999999 P\n0.750000 0.879677 0.499999 P\n0.249999 0.011619 0.276998 O\n0.749999 0.511633 0.776981 O\n0.250001 0.488381 0.777000 O\n0.750000 0.988366 0.276983 O\n0.250000 0.011620 0.723002 O\n0.750000 0.511633 0.223016 O\n0.250001 0.488382 0.223003 O\n0.750001 0.988366 0.723020 O\n0.020853 0.239404 0.499999 O\n0.520842 0.739396 0.000000 O\n0.479147 0.239404 0.499999 O\n0.979157 0.739397 0.999998 O\n0.020853 0.260594 0.000001 O\n0.520843 0.760604 0.500002 O\n0.479147 0.260595 0.000002 O\n0.979158 0.760605 0.499999 O\n",
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"formula_full": "Li4 Ni4 P4 O16",
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"spacegroup": 74
},
{
"id": "mp-1008728",
"created_at": "2022-09-04T14:43:12.610249Z",
"structure_string": "Ni1\n1.0\n-1.395106 1.395106 1.395106\n1.395106 -1.395106 1.395106\n1.395106 1.395106 -1.395106\nNi\n1\ndirect\n0.000000 0.000000 0.000000 Ni\n",
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"updated_at": "2021-11-28T01:36:02.370000Z",
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{
"id": "mp-776497",
"created_at": "2022-09-04T14:43:11.679456Z",
"structure_string": "Li2 La3 Ti2 Nb2 O13\n1.0\n2.005694 16.979260 0.000000\n-2.005694 16.979260 0.000000\n0.000000 0.464365 3.986071\nLi La Ti Nb O\n2 3 2 2 13\ndirect\n0.754626 0.754626 0.743538 Li\n0.254367 0.254367 0.248145 Li\n0.503949 0.503949 0.488416 La\n0.384748 0.384748 0.630536 La\n0.623894 0.623894 0.376411 La\n0.946015 0.946015 0.057315 Ti\n0.062338 0.062338 0.938889 Ti\n0.825136 0.825136 0.180574 Nb\n0.183779 0.183779 0.816718 Nb\n0.004182 0.004182 0.003744 O\n0.946842 0.946842 0.556959 O\n0.445976 0.445976 0.057414 O\n0.887857 0.887857 0.112316 O\n0.833481 0.833481 0.671169 O\n0.334147 0.334147 0.173524 O\n0.768540 0.768540 0.230913 O\n0.240323 0.240323 0.757598 O\n0.674935 0.674935 0.827088 O\n0.174919 0.174919 0.324947 O\n0.120695 0.120695 0.875918 O\n0.562191 0.562191 0.940268 O\n0.061588 0.061588 0.439729 O\n",
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],
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"formula_full": "Li2 La3 Ti2 Nb2 O13",
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{
"id": "mp-694049",
"created_at": "2022-09-04T14:43:12.674279Z",
"structure_string": "Na2 Ca8 Ta2 Ti8 Si10 O50\n1.0\n5.515851 0.000000 0.000000\n-1.450486 5.327396 0.000000\n-0.933211 -1.191793 32.812295\nNa Ca Ta Ti Si O\n2 8 2 8 10 50\ndirect\n0.672203 0.331839 0.254677 Na\n0.270465 0.931272 0.455538 Na\n0.073696 0.729103 0.048290 Ca\n0.871205 0.528400 0.649521 Ca\n0.531656 0.875182 0.146022 Ca\n0.472760 0.129403 0.849441 Ca\n0.131967 0.472486 0.346084 Ca\n0.729542 0.070303 0.549069 Ca\n0.329323 0.672412 0.749456 Ca\n0.929968 0.273357 0.948940 Ca\n0.105695 0.107535 0.199855 Ta\n0.700535 0.703215 0.401674 Ta\n0.505918 0.500290 0.997520 Ti\n0.300989 0.304673 0.096914 Ti\n0.896309 0.898010 0.299766 Ti\n0.493399 0.496404 0.501526 Ti\n0.299967 0.295151 0.599909 Ti\n0.097985 0.103204 0.699054 Ti\n0.904979 0.899443 0.798463 Ti\n0.700140 0.705686 0.897998 Ti\n0.881510 0.521501 0.147480 Si\n0.481696 0.118582 0.348947 Si\n0.080165 0.716456 0.551451 Si\n0.720642 0.080693 0.048901 Si\n0.679430 0.318489 0.750424 Si\n0.321429 0.684817 0.250971 Si\n0.280665 0.919593 0.949617 Si\n0.918666 0.282051 0.452474 Si\n0.517228 0.878018 0.650794 Si\n0.118995 0.479947 0.850009 Si\n0.713505 0.838088 0.018192 O\n0.141391 0.570165 0.121495 O\n0.307288 0.444039 0.219073 O\n0.330176 0.467390 0.049160 O\n0.641139 0.514990 0.116510 O\n0.842035 0.260290 0.172886 O\n0.748219 0.164721 0.325168 O\n0.902954 0.039928 0.420769 O\n0.927127 0.064659 0.249449 O\n0.767355 0.337899 0.022331 O\n0.960375 0.087149 0.080669 O\n0.241779 0.112828 0.317858 O\n0.438479 0.856837 0.374591 O\n0.280155 0.137313 0.148873 O\n0.344194 0.759941 0.527028 O\n0.462256 0.035152 0.075444 O\n0.508361 0.633977 0.620249 O\n0.524501 0.662910 0.451197 O\n0.358308 0.931361 0.221699 O\n0.561111 0.698201 0.282108 O\n0.837506 0.709193 0.520588 O\n0.032055 0.458765 0.578475 O\n0.876727 0.733238 0.350098 O\n0.887401 0.763651 0.178508 O\n0.936817 0.364312 0.723806 O\n0.067780 0.641810 0.277815 O\n0.111062 0.236959 0.819258 O\n0.127731 0.265664 0.651195 O\n0.954324 0.528769 0.423283 O\n0.160129 0.296281 0.483261 O\n0.436176 0.309930 0.719614 O\n0.634845 0.061155 0.777208 O\n0.464254 0.325254 0.551523 O\n0.485113 0.361283 0.379980 O\n0.537882 0.966002 0.922927 O\n0.666545 0.240806 0.479764 O\n0.729422 0.867281 0.850319 O\n0.562771 0.135820 0.624385 O\n0.758985 0.885059 0.682146 O\n0.037636 0.911669 0.918784 O\n0.235920 0.662127 0.976324 O\n0.066917 0.928914 0.750755 O\n0.084592 0.958091 0.582829 O\n0.259950 0.833698 0.677671 O\n0.165243 0.737016 0.823338 O\n0.360098 0.486552 0.881406 O\n0.667834 0.529766 0.949833 O\n0.685938 0.559907 0.781679 O\n0.861388 0.435298 0.876752 O\n0.287117 0.160372 0.980947 O\n",
"nsites": 80,
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"elements": [
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"formula_full": "Na2 Ca8 Ta2 Ti8 Si10 O50",
"formula_reduced": "NaCa4TaTi4(SiO5)5",
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"energy": -680.00972586,
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{
"id": "mp-774648",
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"structure_string": "Li6 V8 Fe2 O24\n1.0\n-0.762836 -5.561965 5.322297\n5.455122 1.352142 5.324433\n-2.303348 8.318550 5.502823\nLi V Fe O\n6 8 2 24\ndirect\n0.272493 0.102545 0.374717 Li\n0.769479 0.105530 0.875347 Li\n0.882942 0.245752 0.124236 Li\n0.380545 0.240925 0.625954 Li\n0.605572 0.769356 0.374514 Li\n0.105267 0.769283 0.874968 Li\n0.477714 0.198790 0.089320 V\n0.957997 0.604103 0.159731 V\n0.543096 0.390985 0.341160 V\n0.514388 0.814212 0.904633 V\n0.985630 0.201477 0.590476 V\n0.462363 0.612025 0.660287 V\n0.030984 0.390176 0.845670 V\n0.018204 0.798008 0.408544 V\n0.712737 0.913845 0.630442 Fe\n0.205651 0.917344 0.119582 Fe\n0.925092 0.021018 0.704215 O\n0.421321 0.013761 0.205424 O\n0.024377 0.778126 0.045697 O\n0.531654 0.784764 0.544421 O\n0.176561 0.103036 0.546127 O\n0.674951 0.100457 0.052374 O\n0.100515 0.368997 0.203879 O\n0.597641 0.377943 0.697520 O\n0.486272 0.216177 0.463652 O\n0.986666 0.197505 0.973871 O\n0.579153 0.987126 0.776862 O\n0.070829 0.976799 0.285696 O\n0.780408 0.363471 0.423310 O\n0.289614 0.347047 0.924267 O\n0.963908 0.642545 0.326840 O\n0.478223 0.635346 0.825162 O\n0.533682 0.352101 0.178759 O\n0.049473 0.343139 0.677405 O\n0.729045 0.627295 0.073016 O\n0.219528 0.645467 0.571020 O\n0.403194 0.628934 0.297700 O\n0.914504 0.640511 0.795242 O\n0.314907 0.879471 0.956164 O\n0.823422 0.894610 0.451795 O\n",
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"formula_full": "Li6 V8 Fe2 O24",
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{
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"structure_string": "Zr2 Ga3 Ni1\n1.0\n2.083879 4.929782 0.000000\n-2.083879 4.929782 0.000000\n0.000000 4.343691 4.941991\nZr Ga Ni\n2 3 1\ndirect\n0.461272 0.461272 0.281387 Zr\n0.544177 0.544177 0.701137 Zr\n0.145816 0.145816 0.325427 Ga\n0.177365 0.177365 0.862965 Ga\n0.839253 0.839253 0.104901 Ga\n0.832118 0.832118 0.724183 Ni\n",
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{
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"structure_string": "Li2 Mn4 F10\n1.0\n2.607044 6.211725 0.000000\n-2.607044 6.211725 0.000000\n0.000000 0.322771 5.480972\nLi Mn F\n2 4 10\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.665622 0.132271 0.051500 Mn\n0.132271 0.665622 0.551500 Mn\n0.867729 0.334378 0.448500 Mn\n0.334378 0.867729 0.948500 Mn\n0.516263 0.294561 0.410549 F\n0.294561 0.516263 0.910549 F\n0.856403 0.716541 0.319109 F\n0.716541 0.856403 0.819109 F\n0.283459 0.143597 0.180891 F\n0.143597 0.283459 0.680891 F\n0.705439 0.483737 0.089451 F\n0.483737 0.705439 0.589451 F\n0.053449 0.946551 0.250000 F\n0.946551 0.053449 0.750000 F\n",
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