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{
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{
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"structure_string": "Li6 Mn6 P8 O32\n1.0\n3.421725 9.298721 0.000000\n-3.421725 9.298721 0.000000\n0.000000 0.279453 10.489960\nLi Mn P O\n6 6 8 32\ndirect\n0.975941 0.168864 0.442287 Li\n0.462091 0.537909 0.250000 Li\n0.831136 0.024059 0.057713 Li\n0.168864 0.975941 0.942287 Li\n0.024059 0.831136 0.557713 Li\n0.537909 0.462091 0.750000 Li\n0.637934 0.675545 0.754735 Mn\n0.675545 0.637934 0.254735 Mn\n0.500000 0.000000 0.500000 Mn\n0.324455 0.362066 0.745265 Mn\n0.362066 0.324455 0.245265 Mn\n0.000000 0.500000 0.000000 Mn\n0.412052 0.748447 0.503465 P\n0.748447 0.412052 0.003465 P\n0.827540 0.780004 0.246926 P\n0.172460 0.219996 0.753074 P\n0.780004 0.827540 0.746926 P\n0.251553 0.587948 0.996535 P\n0.219996 0.172460 0.253074 P\n0.587948 0.251553 0.496535 P\n0.599445 0.569704 0.891939 O\n0.229782 0.281581 0.144867 O\n0.357323 0.950925 0.218324 O\n0.819003 0.214306 0.987628 O\n0.770218 0.718419 0.855133 O\n0.680557 0.804251 0.641078 O\n0.569704 0.599445 0.391939 O\n0.049075 0.642677 0.281676 O\n0.214306 0.819003 0.487628 O\n0.950925 0.357323 0.718324 O\n0.367327 0.476495 0.866719 O\n0.476495 0.367327 0.366719 O\n0.001513 0.299206 0.297801 O\n0.430296 0.400555 0.608061 O\n0.180997 0.785694 0.012372 O\n0.523505 0.632673 0.633281 O\n0.281581 0.229782 0.644867 O\n0.195749 0.319443 0.858922 O\n0.718419 0.770218 0.355133 O\n0.804251 0.680557 0.141078 O\n0.998487 0.700794 0.702199 O\n0.650611 0.051416 0.499205 O\n0.642677 0.049075 0.781676 O\n0.051416 0.650611 0.999205 O\n0.785694 0.180997 0.512372 O\n0.319443 0.195749 0.358922 O\n0.632673 0.523505 0.133281 O\n0.349389 0.948584 0.500795 O\n0.948584 0.349389 0.000795 O\n0.400555 0.430296 0.108061 O\n0.700794 0.998487 0.202199 O\n0.299206 0.001513 0.797801 O\n",
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"formula_full": "Li6 Mn6 P8 O32",
"formula_reduced": "Li3Mn3(PO4)4",
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"updated_at": "2021-11-28T01:37:28.742000Z",
"spacegroup": 15
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{
"id": "mp-1031108",
"created_at": "2022-09-04T14:46:13.983021Z",
"structure_string": "Na1 La1 Mg6 O8\n1.0\n9.014389 -0.000000 0.000000\n-0.000000 4.510077 -0.000000\n0.000000 -0.000000 4.510077\nNa La Mg O\n1 1 6 8\ndirect\n-0.000000 0.500000 0.500000 Na\n0.000000 0.000000 -0.000000 La\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.270267 -0.000000 0.500000 Mg\n0.729733 0.000000 0.500000 Mg\n0.270267 0.500000 -0.000000 Mg\n0.729733 0.500000 0.000000 Mg\n0.272806 -0.000000 0.000000 O\n0.727194 0.000000 -0.000000 O\n0.271071 0.500000 0.500000 O\n0.728929 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
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"elements": [
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"density": 3.945961301148296,
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"volume": 183.35983460608236,
"volume_molar": 6.90136708580092,
"formula_full": "Na1 La1 Mg6 O8",
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"energy": -101.47533516,
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{
"id": "mp-1111727",
"created_at": "2022-09-04T14:46:14.229983Z",
"structure_string": "Rb2 La1 Ag1 Cl6\n1.0\n0.000000 5.514615 5.514615\n5.514615 0.000000 5.514615\n5.514615 5.514615 0.000000\nRb La Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Ag\n0.749185 0.250815 0.250815 Cl\n0.250815 0.250815 0.749185 Cl\n0.250815 0.749185 0.749185 Cl\n0.250815 0.749185 0.250815 Cl\n0.749185 0.250815 0.749185 Cl\n0.749185 0.749185 0.250815 Cl\n",
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"density": 3.121105861747568,
"density_atomic": 0.02981428584585238,
"volume": 335.4096774849011,
"volume_molar": 20.198842900802774,
"formula_full": "Rb2 La1 Ag1 Cl6",
"formula_reduced": "Rb2LaAgCl6",
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"energy": -42.70957345,
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},
{
"id": "mp-1095974",
"created_at": "2022-09-04T14:47:12.384782Z",
"structure_string": "Ca2 Zn1 Cd1\n1.0\n-6.479656 6.791448 9.161412\n6.479656 -6.791448 9.161412\n6.479656 6.791448 -9.161412\nCa Zn Cd\n2 1 1\ndirect\n0.246514 0.000000 0.246514 Ca\n0.753486 0.000000 0.753486 Ca\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Cd\n",
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"formula_full": "Ca2 Zn1 Cd1",
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{
"id": "mp-720111",
"created_at": "2022-09-04T14:47:12.498630Z",
"structure_string": "Na8 Al6 Si6 Cl2 O32\n1.0\n9.130873 0.000000 0.000000\n0.000000 9.195875 0.000000\n0.000000 0.011106 9.203270\nNa Al Si Cl O\n8 6 6 2 32\ndirect\n0.789632 0.783084 0.217813 Na\n0.789632 0.216916 0.782187 Na\n0.712875 0.711563 0.713216 Na\n0.712875 0.288437 0.286784 Na\n0.283707 0.283039 0.716980 Na\n0.283707 0.716961 0.283020 Na\n0.211236 0.788158 0.783679 Na\n0.211236 0.211842 0.216321 Na\n0.000542 0.500361 0.749595 Al\n0.750700 0.000000 0.500000 Al\n0.500903 0.750304 0.000546 Al\n0.500903 0.249696 0.999454 Al\n0.249787 0.000000 0.500000 Al\n0.000542 0.499639 0.250405 Al\n0.999777 0.250926 0.501242 Si\n0.999777 0.749074 0.498758 Si\n0.751337 0.500000 0.000000 Si\n0.500548 0.000734 0.249646 Si\n0.500548 0.999266 0.750354 Si\n0.250660 0.500000 0.000000 Si\n0.984966 0.000000 0.000000 Cl\n0.484863 0.500000 0.500000 Cl\n0.954450 0.351458 0.361254 O\n0.954450 0.648542 0.638746 O\n0.853859 0.155088 0.544408 O\n0.853859 0.844912 0.455592 O\n0.849019 0.455083 0.857983 O\n0.849019 0.544917 0.142017 O\n0.655624 0.644903 0.957124 O\n0.655624 0.355097 0.042876 O\n0.644103 0.955366 0.652894 O\n0.644103 0.044634 0.347106 O\n0.576636 0.499139 0.630808 O\n0.576636 0.500861 0.369192 O\n0.547422 0.141244 0.848411 O\n0.547422 0.858756 0.151589 O\n0.456959 0.856864 0.848371 O\n0.456959 0.143136 0.151629 O\n0.393686 0.369685 0.498872 O\n0.393686 0.630315 0.501128 O\n0.356962 0.042228 0.653735 O\n0.356962 0.957772 0.346265 O\n0.348653 0.357363 0.955122 O\n0.348653 0.642637 0.044878 O\n0.153800 0.543571 0.856533 O\n0.153800 0.456429 0.143467 O\n0.143169 0.153714 0.460380 O\n0.143169 0.846286 0.539620 O\n0.076664 0.867359 0.041515 O\n0.076664 0.132641 0.958485 O\n0.042449 0.346637 0.645286 O\n0.042449 0.653363 0.354714 O\n0.000169 0.931149 0.825854 O\n0.000169 0.068851 0.174146 O\n",
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"formula_full": "Na8 Al6 Si6 Cl2 O32",
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{
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"structure_string": "Ba1 Mg2 Ge2\n1.0\n-2.350260 2.350260 5.736378\n2.350260 -2.350260 5.736378\n2.350260 2.350260 -5.736378\nBa Mg Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.750000 0.500000 Mg\n0.750000 0.250000 0.500000 Mg\n0.616216 0.616216 0.000000 Ge\n0.383784 0.383784 0.000000 Ge\n",
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"formula_full": "Ba1 Mg2 Ge2",
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"updated_at": "2021-11-28T01:38:01.178000Z",
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{
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"structure_string": "Fe4 Te3 S1\n1.0\n3.604555 0.000000 0.000000\n0.000000 3.621229 6.367114\n0.000000 -3.621229 6.367114\nFe Te S\n4 3 1\ndirect\n0.750000 0.116077 0.874370 Fe\n0.750000 0.624370 0.366077 Fe\n0.250000 0.370738 0.620738 Fe\n0.250000 0.870896 0.120896 Fe\n0.750000 0.226843 0.476843 Te\n0.250000 0.264942 0.014978 Te\n0.250000 0.764978 0.514942 Te\n0.750000 0.761156 0.011156 S\n",
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"formula_full": "Fe4 Te3 S1",
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{
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"structure_string": "Mg8 Si6\n1.0\n5.790090 0.000000 0.000000\n-1.285563 6.940821 0.000000\n-1.205435 -3.626060 6.450777\nMg Si\n8 6\ndirect\n0.449542 0.059118 0.148299 Mg\n0.550458 0.940882 0.851701 Mg\n0.112708 0.805064 0.557925 Mg\n0.746913 0.512386 0.984570 Mg\n0.253087 0.487614 0.015430 Mg\n0.887292 0.194936 0.442075 Mg\n0.849744 0.351172 0.718282 Mg\n0.150256 0.648828 0.281718 Mg\n0.048720 0.904392 0.858676 Si\n0.592547 0.736824 0.553453 Si\n0.343655 0.396403 0.711711 Si\n0.656345 0.603597 0.288289 Si\n0.407453 0.263176 0.446547 Si\n0.951280 0.095608 0.141324 Si\n",
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{
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"structure_string": "Ge4 Pb8 S16\n1.0\n9.407180 0.000000 0.000000\n0.000000 8.183824 0.000000\n0.000000 4.476208 9.971890\nGe Pb S\n4 8 16\ndirect\n0.808543 0.283668 0.006754 Ge\n0.308543 0.716332 0.493246 Ge\n0.191457 0.716332 0.993246 Ge\n0.691457 0.283668 0.506754 Ge\n0.545971 0.592567 0.151935 Pb\n0.324450 0.033429 0.662507 Pb\n0.824450 0.966571 0.837493 Pb\n0.675550 0.966571 0.337493 Pb\n0.454029 0.407433 0.848065 Pb\n0.954029 0.592567 0.651935 Pb\n0.045971 0.407433 0.348065 Pb\n0.175550 0.033429 0.162507 Pb\n0.204330 0.447666 0.593949 S\n0.087324 0.782180 0.795326 S\n0.025337 0.751807 0.128660 S\n0.866438 0.084015 0.555745 S\n0.704330 0.552334 0.906051 S\n0.795670 0.552334 0.406051 S\n0.587324 0.217820 0.704674 S\n0.295670 0.447666 0.093949 S\n0.525337 0.248193 0.371340 S\n0.974663 0.248193 0.871340 S\n0.412676 0.782180 0.295326 S\n0.366438 0.915985 0.944255 S\n0.633562 0.084015 0.055745 S\n0.912676 0.217820 0.204674 S\n0.474663 0.751807 0.628660 S\n0.133562 0.915985 0.444255 S\n",
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}