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{
"id": "mp-1222887",
"created_at": "2022-09-04T14:46:11.665276Z",
"structure_string": "Li4 Ti6 Ga6 O24\n1.0\n9.051072 5.142919 0.000000\n-9.051072 5.142919 0.000000\n0.000000 3.490639 4.876554\nLi Ti Ga O\n4 6 6 24\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.334902 0.665098 0.500000 Ti\n0.665098 0.334902 0.500000 Ti\n0.840006 0.676648 0.494463 Ti\n0.159994 0.323352 0.505537 Ti\n0.323352 0.159994 0.505537 Ti\n0.676648 0.840006 0.494463 Ti\n0.297083 0.964100 0.123101 Ga\n0.702917 0.035900 0.876899 Ga\n0.035900 0.702917 0.876899 Ga\n0.964100 0.297083 0.123101 Ga\n0.673699 0.326301 0.000000 Ga\n0.326301 0.673699 0.000000 Ga\n0.073692 0.895091 0.267065 O\n0.926308 0.104909 0.732935 O\n0.104909 0.926308 0.732935 O\n0.895091 0.073692 0.267065 O\n0.736471 0.245270 0.754106 O\n0.263529 0.754730 0.245894 O\n0.754730 0.263529 0.245894 O\n0.245270 0.736471 0.754106 O\n0.236272 0.236272 0.309285 O\n0.761285 0.761285 0.287437 O\n0.763728 0.763728 0.690715 O\n0.238716 0.238716 0.712563 O\n0.627382 0.423325 0.721247 O\n0.372618 0.576675 0.278753 O\n0.576675 0.372618 0.278753 O\n0.423325 0.627382 0.721247 O\n0.096469 0.424186 0.248644 O\n0.902909 0.578461 0.262878 O\n0.578461 0.902909 0.262878 O\n0.424186 0.096469 0.248644 O\n0.903531 0.575814 0.751356 O\n0.097091 0.421539 0.737122 O\n0.421539 0.097091 0.737122 O\n0.575814 0.903531 0.751356 O\n",
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"formula_full": "Li4 Ti6 Ga6 O24",
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{
"id": "mp-1176342",
"created_at": "2022-09-04T14:46:13.403503Z",
"structure_string": "Na6 V6 O16\n1.0\n5.623459 0.000429 -0.000135\n2.811718 4.870856 6.892221\n2.810987 -4.874685 6.894753\nNa V O\n6 6 16\ndirect\n0.500556 0.500388 0.499746 Na\n0.999723 0.999510 0.000385 Na\n0.831107 0.502156 0.835780 Na\n0.331146 0.001809 0.336303 Na\n0.168827 0.498184 0.163713 Na\n0.668877 0.997808 0.664250 Na\n0.249945 0.750005 0.749999 V\n0.749980 0.249984 0.249984 V\n0.612948 0.720201 0.053463 V\n0.113372 0.220077 0.553288 V\n0.386592 0.279938 0.946665 V\n0.886965 0.779803 0.446569 V\n0.991906 0.342104 0.674947 O\n0.490746 0.842509 0.174939 O\n0.009078 0.657464 0.325116 O\n0.507949 0.158010 0.824912 O\n0.409937 0.755250 0.921531 O\n0.910227 0.255312 0.421446 O\n0.660970 0.504691 0.172697 O\n0.161600 0.004252 0.672335 O\n0.086889 0.244991 0.078564 O\n0.587501 0.744172 0.578439 O\n0.912350 0.755900 0.921617 O\n0.413074 0.254931 0.421384 O\n0.338249 0.495779 0.827698 O\n0.838999 0.995350 0.327218 O\n0.589896 0.244681 0.078461 O\n0.089989 0.744746 0.578553 O\n",
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"elements": [
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"chemical_system": "Na-O-V",
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"volume": 377.79191680077145,
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"formula_full": "Na6 V6 O16",
"formula_reduced": "Na3V3O8",
"formula_anonymous": "A3B3C8",
"energy": -207.90137529,
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"updated_at": "2021-11-28T01:37:26.564000Z",
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},
{
"id": "mp-850965",
"created_at": "2022-09-04T14:46:11.637877Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n6.108670 0.000000 0.000000\n-1.247375 7.795195 0.000000\n-2.807584 -3.650863 7.862272\nLi Mn B O\n4 6 6 18\ndirect\n0.784464 0.453994 0.619492 Li\n0.564833 0.875227 0.055248 Li\n0.435167 0.124773 0.944751 Li\n0.215536 0.546006 0.380508 Li\n0.358454 0.112225 0.267408 Mn\n0.946553 0.192523 0.412023 Mn\n0.281779 0.533050 0.059796 Mn\n0.718221 0.466950 0.940204 Mn\n0.053447 0.807477 0.587977 Mn\n0.641546 0.887775 0.732592 Mn\n0.063051 0.794643 0.924238 B\n0.289771 0.544320 0.730362 B\n0.601955 0.854456 0.389145 B\n0.398045 0.145544 0.610855 B\n0.710229 0.455680 0.269638 B\n0.936949 0.205357 0.075762 B\n0.254849 0.957197 0.005411 O\n0.900747 0.741557 0.757797 O\n0.329910 0.659209 0.647547 O\n0.627169 0.965927 0.299714 O\n0.091828 0.391282 0.657534 O\n0.423686 0.688483 0.317456 O\n0.449012 0.602534 0.903459 O\n0.766425 0.926296 0.557252 O\n0.968359 0.326624 0.998590 O\n0.031641 0.673376 0.001410 O\n0.233575 0.073704 0.442748 O\n0.550988 0.397466 0.096541 O\n0.576314 0.311517 0.682544 O\n0.908172 0.608718 0.342466 O\n0.372831 0.034073 0.700286 O\n0.670090 0.340791 0.352453 O\n0.099253 0.258443 0.242203 O\n0.745151 0.042803 0.994589 O\n",
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"elements": [
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],
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"density": 3.1501924058472914,
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"volume": 374.38782110567496,
"volume_molar": 6.631223992729628,
"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -275.16026333,
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"updated_at": "2021-11-28T01:37:23.760000Z",
"spacegroup": 2
},
{
"id": "mp-26511",
"created_at": "2022-09-04T14:46:10.620609Z",
"structure_string": "Li2 Ni8 P6 O24\n1.0\n-3.302135 3.302135 9.211105\n3.302135 -3.302135 9.211105\n3.302135 3.302135 -9.211105\nLi Ni P O\n2 8 6 24\ndirect\n0.750000 0.250000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.727766 0.727766 0.000000 Ni\n0.129828 0.625000 0.004828 Ni\n0.022234 0.522234 0.500000 Ni\n0.272234 0.272234 0.000000 Ni\n0.375000 0.379828 0.504828 Ni\n0.620172 0.125000 0.995172 Ni\n0.477766 0.977766 0.500000 Ni\n0.875000 0.870172 0.495172 Ni\n0.375000 0.977489 0.102489 P\n0.875000 0.272511 0.897511 P\n0.022511 0.125000 0.397511 P\n0.500000 0.500000 0.000000 P\n0.727489 0.625000 0.602489 P\n0.250000 0.750000 0.500000 P\n0.010680 0.757470 0.355046 O\n0.162214 0.836755 0.790391 O\n0.587786 0.878178 0.174541 O\n0.628178 0.837786 0.674541 O\n0.975972 0.190019 0.782961 O\n0.774028 0.056989 0.714047 O\n0.407058 0.193011 0.217039 O\n0.342942 0.059981 0.285953 O\n0.242530 0.597577 0.253210 O\n0.809981 0.592942 0.785953 O\n0.943011 0.657058 0.717039 O\n0.405633 0.652423 0.144954 O\n0.586755 0.412214 0.290391 O\n0.739320 0.594367 0.246790 O\n0.347577 0.492530 0.753210 O\n0.402423 0.655633 0.644954 O\n0.121822 0.296363 0.709609 O\n0.507470 0.260680 0.855046 O\n0.940019 0.225972 0.282961 O\n0.703637 0.413245 0.825459 O\n0.046363 0.371822 0.209609 O\n0.806989 0.024028 0.214047 O\n0.344367 0.989320 0.746790 O\n0.163245 0.953637 0.325459 O\n",
"nsites": 40,
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"elements": [
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],
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"formula_full": "Li2 Ni8 P6 O24",
"formula_reduced": "LiNi4(PO4)3",
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"energy": -288.21719713000005,
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},
{
"id": "mp-866804",
"created_at": "2022-09-04T14:46:11.027752Z",
"structure_string": "Ti1 Mn1 H12 O6 F6\n1.0\n-4.965979 2.867125 3.271177\n-0.000038 -5.733463 3.270418\n4.966008 2.867166 3.271219\nTi Mn H O F\n1 1 12 6 6\ndirect\n0.500036 0.499968 0.499963 Ti\n0.000041 0.999864 0.999499 Mn\n0.690154 0.662376 0.976990 H\n0.309996 0.337836 0.022992 H\n0.785641 0.236402 0.262884 H\n0.763583 0.737071 0.214291 H\n0.262960 0.785686 0.236469 H\n0.022888 0.309948 0.337763 H\n0.337777 0.022939 0.310041 H\n0.662225 0.976986 0.690283 H\n0.976969 0.690227 0.662379 H\n0.737080 0.214343 0.763754 H\n0.236364 0.262928 0.785723 H\n0.214318 0.763728 0.737057 H\n0.746362 0.785661 0.079360 O\n0.920661 0.253570 0.214441 O\n0.214490 0.920593 0.253655 O\n0.785572 0.079351 0.746581 O\n0.079349 0.746464 0.785634 O\n0.253608 0.214477 0.920666 O\n0.374006 0.548220 0.239106 F\n0.548174 0.238818 0.373613 F\n0.760904 0.625998 0.451839 F\n0.239024 0.373873 0.548157 F\n0.451799 0.760888 0.625935 F\n0.626016 0.451786 0.760924 F\n",
"nsites": 26,
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],
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"formula_full": "Ti1 Mn1 H12 O6 F6",
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"spacegroup": 148
},
{
"id": "mp-1093630",
"created_at": "2022-09-04T14:46:11.670413Z",
"structure_string": "Li1 Ge2 Rh1\n1.0\n-4.602085 4.900153 6.710032\n4.602085 -4.900153 6.710032\n4.602085 4.900153 -6.710032\nLi Ge Rh\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.733392 0.000000 0.733392 Ge\n0.266608 0.000000 0.266608 Ge\n0.500000 0.000000 0.500000 Rh\n",
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{
"id": "mp-4298",
"created_at": "2022-09-04T14:46:13.478377Z",
"structure_string": "Tm1 Mn6 Sn6\n1.0\n2.721436 -4.713665 0.000000\n2.721436 4.713665 0.000000\n0.000000 0.000000 8.985179\nTm Mn Sn\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.500000 0.752009 Mn\n0.500000 0.000000 0.247991 Mn\n0.500000 0.500000 0.247991 Mn\n0.000000 0.500000 0.247991 Mn\n0.500000 0.000000 0.752009 Mn\n0.500000 0.500000 0.752009 Mn\n0.666667 0.333333 0.500000 Sn\n0.000000 0.000000 0.332308 Sn\n0.000000 0.000000 0.667692 Sn\n0.333333 0.666667 0.000000 Sn\n0.666667 0.333333 0.000000 Sn\n0.333333 0.666667 0.500000 Sn\n",
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"formula_full": "Tm1 Mn6 Sn6",
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"energy": -85.25469031,
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{
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"structure_string": "Eu1 Au1 O3\n1.0\n4.109532 0.000000 0.000000\n0.000000 4.109532 0.000000\n0.000000 0.000000 4.109532\nEu Au O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Au\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-1032679",
"created_at": "2022-09-04T14:46:11.034302Z",
"structure_string": "Ba1 Mg6 Mn1 O8\n1.0\n8.891513 0.000000 0.000000\n0.000000 4.672865 0.000000\n0.000000 0.000000 4.672865\nBa Mg Mn O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.268580 0.000000 0.500000 Mg\n0.731420 0.000000 0.500000 Mg\n0.268580 0.500000 0.000000 Mg\n0.731420 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.260116 0.000000 0.000000 O\n0.739884 0.000000 0.000000 O\n0.283038 0.500000 0.500000 O\n0.716962 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Ba1 Mg6 Mn1 O8",
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{
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{
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"formula_full": "Mn3 Co4 P6 H4 O24",
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{
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"density": 10.077796918135284,
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]
}