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{
"id": "mp-1245671",
"created_at": "2022-09-04T14:47:23.180597Z",
"structure_string": "Sr12 Ru8 N16\n1.0\n6.258098 0.000000 0.000000\n0.000000 10.442052 0.000000\n0.000000 0.000000 9.163888\nSr Ru N\n12 8 16\ndirect\n0.625563 0.154591 0.422772 Sr\n0.874437 0.845409 0.422772 Sr\n0.625563 0.345409 0.077228 Sr\n0.874437 0.654591 0.077228 Sr\n0.374437 0.845409 0.577228 Sr\n0.125563 0.154591 0.577228 Sr\n0.374437 0.654591 0.922772 Sr\n0.125563 0.345409 0.922772 Sr\n0.750000 0.500000 0.405432 Sr\n0.750000 0.000000 0.094568 Sr\n0.250000 0.500000 0.594568 Sr\n0.250000 0.000000 0.905432 Sr\n0.750000 0.500000 0.744015 Ru\n0.750000 0.000000 0.755985 Ru\n0.250000 0.500000 0.255985 Ru\n0.250000 0.000000 0.244015 Ru\n0.693926 0.250000 0.750000 Ru\n0.806074 0.750000 0.750000 Ru\n0.306074 0.750000 0.250000 Ru\n0.193926 0.250000 0.250000 Ru\n0.906014 0.356618 0.647474 N\n0.593986 0.643382 0.647474 N\n0.906014 0.143382 0.852526 N\n0.593986 0.856618 0.852526 N\n0.093986 0.643382 0.352526 N\n0.406014 0.356618 0.352526 N\n0.093986 0.856618 0.147474 N\n0.406014 0.143382 0.147474 N\n0.481466 0.401317 0.810628 N\n0.018534 0.598683 0.810628 N\n0.481466 0.098683 0.689372 N\n0.018534 0.901317 0.689372 N\n0.518534 0.598683 0.189372 N\n0.981466 0.401317 0.189372 N\n0.518534 0.901317 0.310628 N\n0.981466 0.098683 0.310628 N\n",
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"elements": [
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"formula_full": "Sr12 Ru8 N16",
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"updated_at": "2021-11-28T01:38:03.818000Z",
"spacegroup": 52
},
{
"id": "mp-1037884",
"created_at": "2022-09-04T14:47:23.181854Z",
"structure_string": "Mg30 Mn1 C1 O32\n1.0\n8.524203 0.000000 0.000000\n0.000000 8.524203 0.000000\n0.000000 0.000000 8.519149\nMg Mn C O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249265 0.000000 0.252721 Mg\n0.249265 0.000000 0.747279 Mg\n0.750735 0.000000 0.252721 Mg\n0.750735 0.000000 0.747279 Mg\n0.249770 0.500000 0.250362 Mg\n0.249770 0.500000 0.749638 Mg\n0.750230 0.500000 0.250362 Mg\n0.750230 0.500000 0.749638 Mg\n0.000000 0.249265 0.252721 Mg\n0.000000 0.249265 0.747279 Mg\n0.500000 0.249770 0.250362 Mg\n0.500000 0.249770 0.749638 Mg\n0.000000 0.750735 0.252721 Mg\n0.000000 0.750735 0.747279 Mg\n0.500000 0.750230 0.250362 Mg\n0.500000 0.750230 0.749638 Mg\n0.250970 0.250970 0.000000 Mg\n0.247980 0.247980 0.500000 Mg\n0.749030 0.250970 0.000000 Mg\n0.752020 0.247980 0.500000 Mg\n0.250970 0.749030 0.000000 Mg\n0.247980 0.752020 0.500000 Mg\n0.749030 0.749030 0.000000 Mg\n0.752020 0.752020 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 C\n0.000000 0.255911 0.000000 O\n0.000000 0.252230 0.500000 O\n0.500000 0.250769 0.000000 O\n0.500000 0.249553 0.500000 O\n0.000000 0.744089 0.000000 O\n0.000000 0.747770 0.500000 O\n0.500000 0.749231 0.000000 O\n0.500000 0.750447 0.500000 O\n0.249390 0.249390 0.250049 O\n0.249390 0.249390 0.749951 O\n0.750610 0.249390 0.250049 O\n0.750610 0.249390 0.749951 O\n0.249390 0.750610 0.250049 O\n0.249390 0.750610 0.749951 O\n0.750610 0.750610 0.250049 O\n0.750610 0.750610 0.749951 O\n0.000000 0.000000 0.252665 O\n0.000000 0.000000 0.747335 O\n0.500000 0.000000 0.251406 O\n0.500000 0.000000 0.748594 O\n0.000000 0.500000 0.251406 O\n0.000000 0.500000 0.748594 O\n0.500000 0.500000 0.250315 O\n0.500000 0.500000 0.749685 O\n0.255911 0.000000 0.000000 O\n0.252230 0.000000 0.500000 O\n0.744089 0.000000 0.000000 O\n0.747770 0.000000 0.500000 O\n0.250769 0.500000 0.000000 O\n0.249553 0.500000 0.500000 O\n0.749231 0.500000 0.000000 O\n0.750447 0.500000 0.500000 O\n",
"nsites": 64,
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"elements": [
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"Mn",
"C",
"O"
],
"chemical_system": "C-Mg-Mn-O",
"density": 3.5089685068850134,
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"volume": 619.0187180166765,
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"formula_full": "Mg30 Mn1 C1 O32",
"formula_reduced": "Mg30MnCO32",
"formula_anonymous": "ABC30D32",
"energy": -407.41716596,
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"updated_at": "2021-11-28T01:38:05.857000Z",
"spacegroup": 123
},
{
"id": "mp-1079778",
"created_at": "2022-09-04T14:47:23.294090Z",
"structure_string": "Sr2 Zn1 W1 O6\n1.0\n-2.831170 2.831170 4.080835\n2.831170 -2.831170 4.080835\n2.831170 2.831170 -4.080835\nSr Zn W O\n2 1 1 6\ndirect\n0.250000 0.750000 0.500000 Sr\n0.750000 0.250000 0.500000 Sr\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 W\n0.805300 0.715190 0.520489 O\n0.194700 0.284810 0.479511 O\n0.715190 0.194700 0.909890 O\n0.284810 0.805300 0.090110 O\n0.239376 0.239376 0.000000 O\n0.760624 0.760624 0.000000 O\n",
"nsites": 10,
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"elements": [
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"Zn",
"W",
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],
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"density": 6.605667768111903,
"density_atomic": 0.07642915848765812,
"volume": 130.84011649316815,
"volume_molar": 7.879375985766563,
"formula_full": "Sr2 Zn1 W1 O6",
"formula_reduced": "Sr2ZnWO6",
"formula_anonymous": "ABC2D6",
"energy": -74.09314738,
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"total_magnetization": 1.19e-05,
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"updated_at": "2021-11-28T01:38:02.448000Z",
"spacegroup": 87
},
{
"id": "mp-778249",
"created_at": "2022-09-04T14:47:23.176465Z",
"structure_string": "Li4 Ti1 Ni3 Sn2 P6 O24\n1.0\n9.206275 0.330034 0.362364\n4.930976 7.690659 0.301445\n5.029669 2.794085 7.271756\nLi Ti Ni Sn P O\n4 1 3 2 6 24\ndirect\n0.790074 0.136302 0.395856 Li\n0.289357 0.909594 0.634296 Li\n0.647386 0.288512 0.904120 Li\n0.894582 0.650134 0.297292 Li\n0.854511 0.840352 0.856209 Ti\n0.159257 0.150389 0.155006 Ni\n0.331542 0.347800 0.322500 Ni\n0.644994 0.652264 0.656958 Ni\n0.046182 0.014820 0.008403 Sn\n0.445898 0.501878 0.475359 Sn\n0.032737 0.747522 0.456834 P\n0.463380 0.033385 0.750072 P\n0.240029 0.542321 0.959040 P\n0.539365 0.957849 0.242595 P\n0.951153 0.241237 0.539015 P\n0.749058 0.453655 0.037172 P\n0.155282 0.188415 0.515021 O\n0.181314 0.549425 0.151430 O\n0.104359 0.900931 0.260774 O\n0.535383 0.156631 0.186428 O\n0.997084 0.796667 0.611061 O\n0.191902 0.544929 0.466661 O\n0.266807 0.121252 0.890783 O\n0.504951 0.192531 0.546118 O\n0.202304 0.387687 0.984096 O\n0.547298 0.475328 0.202774 O\n0.111666 0.743459 0.853903 O\n0.383846 0.968700 0.219036 O\n0.622913 0.963493 0.810771 O\n0.888572 0.250919 0.117354 O\n0.449058 0.523113 0.828174 O\n0.816275 0.602265 0.990025 O\n0.532635 0.823204 0.445103 O\n0.742693 0.860145 0.104545 O\n0.823028 0.447200 0.528560 O\n0.953560 0.207795 0.392677 O\n0.446510 0.876478 0.749872 O\n0.856846 0.105669 0.743607 O\n0.750870 0.460888 0.868561 O\n0.855337 0.761861 0.464940 O\n",
"nsites": 40,
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"elements": [
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"Sn",
"P",
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],
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"density": 3.61265667109428,
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"volume": 486.74523134676025,
"volume_molar": 7.328120743572385,
"formula_full": "Li4 Ti1 Ni3 Sn2 P6 O24",
"formula_reduced": "Li4TiNi3Sn2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -290.97902104,
"energy_per_atom": -7.274475526000001,
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"spacegroup": 1
},
{
"id": "mp-684639",
"created_at": "2022-09-04T14:47:23.184151Z",
"structure_string": "U5 O15\n1.0\n4.203468 0.000000 0.000000\n0.000000 4.196452 0.000000\n0.000000 1.822142 19.660245\nU O\n5 15\ndirect\n0.000000 0.420574 0.665440 U\n0.000000 0.262345 0.877651 U\n0.000000 0.292452 0.095591 U\n0.000000 0.710885 0.239788 U\n0.000000 0.609365 0.453678 U\n0.000000 0.229540 0.000178 O\n0.000000 0.321728 0.772504 O\n0.000000 0.512203 0.558927 O\n0.000000 0.664021 0.342317 O\n0.247952 0.719643 0.118567 O\n0.500000 0.619098 0.453784 O\n0.500000 0.251998 0.881509 O\n0.500000 0.730202 0.248257 O\n0.500000 0.421237 0.666299 O\n0.752048 0.719643 0.118567 O\n0.000000 0.111079 0.450755 O\n0.000000 0.919737 0.664782 O\n0.000000 0.776120 0.846432 O\n0.000000 0.741947 0.921212 O\n0.000000 0.226183 0.207763 O\n",
"nsites": 20,
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"elements": [
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"density": 6.847741677592425,
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"volume": 346.7998740489031,
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"formula_full": "U5 O15",
"formula_reduced": "UO3",
"formula_anonymous": "AB3",
"energy": -187.28733002,
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},
{
"id": "mp-1209787",
"created_at": "2022-09-04T14:47:23.242235Z",
"structure_string": "Pr12 Rh4 Br12\n1.0\n-6.085392 6.085392 6.085392\n6.085392 -6.085392 6.085392\n6.085392 6.085392 -6.085392\nPr Rh Br\n12 4 12\ndirect\n0.468625 0.484313 0.234313 Pr\n0.750000 0.234313 0.265687 Pr\n0.750000 0.015687 0.484313 Pr\n0.234313 0.468625 0.484313 Pr\n0.265687 0.750000 0.234313 Pr\n0.031375 0.265687 0.015687 Pr\n0.015687 0.031375 0.265687 Pr\n0.484313 0.750000 0.015687 Pr\n0.484313 0.234313 0.468625 Pr\n0.015687 0.484313 0.750000 Pr\n0.265687 0.015687 0.031375 Pr\n0.234313 0.265687 0.750000 Pr\n0.250000 0.250000 0.250000 Rh\n0.500000 0.000000 0.250000 Rh\n0.000000 0.250000 0.500000 Rh\n0.250000 0.500000 0.000000 Rh\n0.250000 0.755807 0.744193 Br\n0.511613 0.505807 0.755807 Br\n0.988387 0.744193 0.994193 Br\n0.744193 0.250000 0.755807 Br\n0.994193 0.988387 0.744193 Br\n0.250000 0.994193 0.505807 Br\n0.755807 0.511613 0.505807 Br\n0.505807 0.250000 0.994193 Br\n0.755807 0.744193 0.250000 Br\n0.744193 0.994193 0.988387 Br\n0.994193 0.505807 0.250000 Br\n0.505807 0.755807 0.511613 Br\n",
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"elements": [
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],
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"volume": 901.416843787186,
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"formula_full": "Pr12 Rh4 Br12",
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"energy": -151.38270763,
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},
{
"id": "mp-1215152",
"created_at": "2022-09-04T14:47:23.272447Z",
"structure_string": "Ca8 Cr8 W16 O32\n1.0\n-6.436629 0.000000 0.000000\n0.000000 0.000000 -9.755738\n0.000000 -17.395281 0.000000\nCa Cr W O\n8 8 16 32\ndirect\n0.795559 0.750000 0.316489 Ca\n0.204441 0.250000 0.683511 Ca\n0.204441 0.750000 0.816489 Ca\n0.795559 0.250000 0.183511 Ca\n0.610570 0.750000 0.538674 Ca\n0.389430 0.250000 0.461326 Ca\n0.389430 0.750000 0.038674 Ca\n0.610570 0.250000 0.961326 Ca\n0.611763 0.931320 0.863124 Cr\n0.388237 0.068680 0.136876 Cr\n0.388237 0.431320 0.136876 Cr\n0.388237 0.568680 0.363124 Cr\n0.611763 0.568680 0.863124 Cr\n0.611763 0.431320 0.636876 Cr\n0.611763 0.068680 0.636876 Cr\n0.388237 0.931320 0.363124 Cr\n0.139463 0.750000 0.488009 W\n0.860537 0.250000 0.511991 W\n0.860537 0.750000 0.988009 W\n0.139463 0.250000 0.011991 W\n0.946139 0.922362 0.139291 W\n0.053861 0.077638 0.860709 W\n0.053861 0.422362 0.860709 W\n0.053861 0.577638 0.639291 W\n0.946139 0.577638 0.139291 W\n0.946139 0.422362 0.360709 W\n0.946139 0.077638 0.360709 W\n0.053861 0.922362 0.639291 W\n0.778614 0.750000 0.736333 W\n0.221386 0.250000 0.263667 W\n0.221386 0.750000 0.236333 W\n0.778614 0.250000 0.763667 W\n0.901389 0.888177 0.824146 O\n0.098611 0.111823 0.175854 O\n0.098611 0.388177 0.175854 O\n0.098611 0.611823 0.324146 O\n0.901389 0.611823 0.824146 O\n0.901389 0.388177 0.675854 O\n0.901389 0.111823 0.675854 O\n0.098611 0.888177 0.324146 O\n0.312274 0.960578 0.859267 O\n0.687726 0.039422 0.140733 O\n0.687726 0.460578 0.140733 O\n0.687726 0.539422 0.359267 O\n0.312274 0.539422 0.859267 O\n0.312274 0.460578 0.640733 O\n0.312274 0.039422 0.640733 O\n0.687726 0.960578 0.359267 O\n0.678084 0.905622 0.974054 O\n0.321916 0.094378 0.025946 O\n0.321916 0.405622 0.025946 O\n0.321916 0.594378 0.474054 O\n0.678084 0.594378 0.974054 O\n0.678084 0.405622 0.525946 O\n0.678084 0.094378 0.525946 O\n0.321916 0.905622 0.474054 O\n0.724628 0.878982 0.637785 O\n0.275372 0.121018 0.362215 O\n0.275372 0.378982 0.362215 O\n0.275372 0.621018 0.137785 O\n0.724628 0.621018 0.637785 O\n0.724628 0.378982 0.862215 O\n0.724628 0.121018 0.862215 O\n0.275372 0.878982 0.137785 O\n",
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"formula_full": "Ca8 Cr8 W16 O32",
"formula_reduced": "CaCr(WO2)2",
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"spacegroup": 57
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{
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