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{
"id": "mp-752523",
"created_at": "2022-09-04T14:42:46.106814Z",
"structure_string": "Li4 Fe2 Ni6 O16\n1.0\n-0.000684 2.985107 -4.881758\n-5.116902 -1.536388 2.414543\n-3.236011 8.141736 4.979224\nLi Fe Ni O\n4 2 6 16\ndirect\n0.499031 0.498047 0.001498 Li\n0.000979 0.501949 0.498508 Li\n0.001538 0.503088 0.996766 Li\n0.498468 0.496913 0.503236 Li\n0.250005 0.999983 0.749990 Fe\n0.749993 0.000007 0.249995 Fe\n0.249977 0.999987 0.250029 Ni\n0.749986 0.999981 0.750020 Ni\n0.497427 0.996456 0.000709 Ni\n0.002563 0.003548 0.499290 Ni\n0.999027 0.996450 0.000707 Ni\n0.500987 0.003556 0.499290 Ni\n0.143455 0.786871 0.101990 O\n0.647387 0.794742 0.602465 O\n0.356554 0.213156 0.398001 O\n0.852621 0.205276 0.897523 O\n0.645977 0.791922 0.106259 O\n0.148622 0.797218 0.604965 O\n0.854028 0.208088 0.393739 O\n0.351372 0.202773 0.895022 O\n0.387792 0.794627 0.375379 O\n0.888910 0.788201 0.876670 O\n0.906813 0.794592 0.375385 O\n0.399304 0.788178 0.876674 O\n0.593182 0.205406 0.124612 O\n0.100695 0.211798 0.623328 O\n0.112204 0.205380 0.124623 O\n0.611104 0.211807 0.623328 O\n",
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"spacegroup": 12
},
{
"id": "mp-780777",
"created_at": "2022-09-04T14:42:46.107646Z",
"structure_string": "Mn6 O8 F4\n1.0\n4.651790 -0.000786 -0.000004\n-0.000787 4.651808 -0.000012\n-0.000006 -0.000024 9.178307\nMn O F\n6 8 4\ndirect\n0.000004 0.000000 0.014994 Mn\n0.000001 0.000003 0.333332 Mn\n0.000002 0.000001 0.651683 Mn\n0.500005 0.500001 0.833307 Mn\n0.500004 0.499999 0.151677 Mn\n0.499996 0.500002 0.514966 Mn\n0.194629 0.805363 0.168363 O\n0.194586 0.805411 0.498265 O\n0.305330 0.305328 0.998281 O\n0.305317 0.305316 0.668347 O\n0.694669 0.694668 0.998281 O\n0.694684 0.694685 0.668347 O\n0.805366 0.194633 0.168362 O\n0.805410 0.194591 0.498265 O\n0.181725 0.818275 0.833387 F\n0.318283 0.318280 0.333379 F\n0.681716 0.681717 0.333377 F\n0.818276 0.181726 0.833388 F\n",
"nsites": 18,
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"elements": [
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],
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"volume": 198.61152663337643,
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"formula_full": "Mn6 O8 F4",
"formula_reduced": "Mn3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy": -140.20870232,
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},
{
"id": "mp-10231",
"created_at": "2022-09-04T14:42:46.109165Z",
"structure_string": "Li1 Mn1 Se2\n1.0\n1.996711 -3.458405 0.000000\n1.996711 3.458405 0.000000\n0.000000 0.000000 6.571191\nLi Mn Se\n1 1 2\ndirect\n0.000000 0.000000 0.177300 Li\n0.333333 0.666667 0.658354 Mn\n0.333333 0.666667 0.009405 Se\n0.666667 0.333333 0.506741 Se\n",
"nsites": 4,
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],
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"density": 4.02170074272541,
"density_atomic": 0.04407525606065963,
"volume": 90.75386866714747,
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"formula_full": "Li1 Mn1 Se2",
"formula_reduced": "LiMnSe2",
"formula_anonymous": "ABC2",
"energy": -21.28598498,
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"spacegroup": 156
},
{
"id": "mp-757434",
"created_at": "2022-09-04T14:42:46.110327Z",
"structure_string": "Li1 Si6 Bi9 O26\n1.0\n4.854048 -8.407459 0.000000\n4.854048 8.407459 0.000000\n0.000000 0.000000 7.082451\nLi Si Bi O\n1 6 9 26\ndirect\n0.333333 0.666667 0.518879 Li\n0.030299 0.622523 0.252386 Si\n0.592224 0.969701 0.252386 Si\n0.377477 0.407776 0.252386 Si\n0.623763 0.601912 0.748323 Si\n0.398088 0.021851 0.748323 Si\n0.978149 0.376237 0.748323 Si\n0.988243 0.760262 0.733306 Bi\n0.333333 0.666667 0.977381 Bi\n0.239738 0.227981 0.733306 Bi\n0.224502 0.981476 0.236663 Bi\n0.772019 0.011757 0.733306 Bi\n0.756974 0.775498 0.236663 Bi\n0.666667 0.333333 0.001690 Bi\n0.666667 0.333333 0.489007 Bi\n0.018524 0.243026 0.236663 Bi\n0.065899 0.754370 0.421798 O\n0.098287 0.744098 0.066815 O\n0.127757 0.526986 0.265219 O\n0.324008 0.830593 0.741726 O\n0.169407 0.493414 0.741726 O\n0.399229 0.872243 0.265219 O\n0.000000 0.000000 0.187858 O\n0.000000 0.000000 0.691823 O\n0.255902 0.354189 0.066815 O\n0.245630 0.311528 0.421798 O\n0.506586 0.675992 0.741726 O\n0.473014 0.600771 0.265219 O\n0.645811 0.901713 0.066815 O\n0.688472 0.934101 0.421798 O\n0.329081 0.081484 0.926658 O\n0.353456 0.100450 0.566069 O\n0.527851 0.404664 0.759509 O\n0.502930 0.338995 0.244370 O\n0.752403 0.670919 0.926658 O\n0.746994 0.646544 0.566069 O\n0.595336 0.123187 0.759509 O\n0.836065 0.497070 0.244370 O\n0.661005 0.163935 0.244370 O\n0.876813 0.472149 0.759509 O\n0.899550 0.253006 0.566069 O\n0.918516 0.247597 0.926658 O\n",
"nsites": 42,
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"elements": [
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"Si",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O-Si",
"density": 7.101681519631339,
"density_atomic": 0.07265523160025047,
"volume": 578.0726187906778,
"volume_molar": 8.288653999664959,
"formula_full": "Li1 Si6 Bi9 O26",
"formula_reduced": "LiSi6Bi9O26",
"formula_anonymous": "AB6C9D26",
"energy": -297.84162626,
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"updated_at": "2021-11-28T01:35:51.670000Z",
"spacegroup": 143
},
{
"id": "mp-1232200",
"created_at": "2022-09-04T14:42:46.116676Z",
"structure_string": "Pr6 Mg6 Se18\n1.0\n7.100363 0.000000 0.000000\n-3.550182 6.149095 0.000000\n0.000000 0.000000 19.636250\nPr Mg Se\n6 6 18\ndirect\n0.000000 0.000000 0.351520 Pr\n0.000000 0.000000 0.648480 Pr\n0.666667 0.333333 0.684853 Pr\n0.666667 0.333333 0.981813 Pr\n0.333333 0.666667 0.018187 Pr\n0.333333 0.666667 0.315147 Pr\n0.000000 0.000000 0.160639 Mg\n0.000000 0.000000 0.839361 Mg\n0.666667 0.333333 0.493972 Mg\n0.666667 0.333333 0.172694 Mg\n0.333333 0.666667 0.827306 Mg\n0.333333 0.666667 0.506028 Mg\n0.991070 0.366676 0.580820 Se\n0.008930 0.633324 0.419180 Se\n0.633324 0.624394 0.580820 Se\n0.366676 0.375605 0.419180 Se\n0.375605 0.008930 0.580820 Se\n0.624394 0.991070 0.419180 Se\n0.657737 0.700009 0.914153 Se\n0.675597 0.966657 0.752513 Se\n0.299991 0.957727 0.914153 Se\n0.033343 0.708939 0.752513 Se\n0.042272 0.342263 0.914153 Se\n0.291061 0.324403 0.752513 Se\n0.324403 0.033343 0.247487 Se\n0.342263 0.299991 0.085847 Se\n0.966657 0.291061 0.247487 Se\n0.700009 0.042272 0.085847 Se\n0.708939 0.675597 0.247487 Se\n0.957727 0.657737 0.085847 Se\n",
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],
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"volume": 857.3345140211349,
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"formula_full": "Pr6 Mg6 Se18",
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"energy": -145.34725661000002,
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},
{
"id": "mp-1186752",
"created_at": "2022-09-04T14:42:46.141580Z",
"structure_string": "Pr2 Ir6\n1.0\n3.022639 -5.235365 0.000000\n3.022639 5.235365 0.000000\n0.000000 0.000000 4.670051\nPr Ir\n2 6\ndirect\n0.333333 0.666667 0.750000 Pr\n0.666667 0.333333 0.250000 Pr\n0.149072 0.298144 0.250000 Ir\n0.701856 0.850928 0.250000 Ir\n0.149072 0.850928 0.250000 Ir\n0.850928 0.701856 0.750000 Ir\n0.298144 0.149072 0.750000 Ir\n0.850928 0.149072 0.750000 Ir\n",
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"volume": 147.80355023079457,
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"formula_full": "Pr2 Ir6",
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},
{
"id": "mp-1177633",
"created_at": "2022-09-04T14:42:46.105769Z",
"structure_string": "Li6 Mn6 Co2 O16\n1.0\n2.884733 -5.160611 0.000000\n2.884733 5.160611 0.000000\n0.000000 0.000000 9.535944\nLi Mn Co O\n6 6 2 16\ndirect\n0.348533 0.175571 0.943059 Li\n0.824429 0.651467 0.943059 Li\n0.825508 0.174492 0.943967 Li\n0.174492 0.825508 0.443967 Li\n0.175571 0.348533 0.443059 Li\n0.651467 0.824429 0.443059 Li\n0.334787 0.167123 0.213519 Mn\n0.832877 0.665213 0.213519 Mn\n0.832251 0.167749 0.215428 Mn\n0.167749 0.832251 0.715428 Mn\n0.167123 0.334787 0.713519 Mn\n0.665213 0.832877 0.713519 Mn\n0.664651 0.335349 0.496780 Co\n0.335349 0.664651 0.996780 Co\n0.312090 0.161500 0.603428 O\n0.516605 0.483395 0.333201 O\n0.650961 0.349039 0.095130 O\n0.511669 0.032519 0.334989 O\n0.838500 0.687910 0.603428 O\n0.967481 0.488331 0.334989 O\n0.842960 0.157040 0.598684 O\n0.157040 0.842960 0.098684 O\n0.032519 0.511669 0.834989 O\n0.349039 0.650961 0.595130 O\n0.161500 0.312090 0.103428 O\n0.016200 0.983800 0.327936 O\n0.983800 0.016200 0.827936 O\n0.488331 0.967481 0.834989 O\n0.483395 0.516605 0.833201 O\n0.687910 0.838500 0.103428 O\n",
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"formula_full": "Li6 Mn6 Co2 O16",
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{
"id": "mp-1214694",
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"structure_string": "Cr8 As8 O48\n1.0\n8.905710 0.000000 0.000000\n0.000000 10.030818 0.000000\n0.000000 0.000000 10.244060\nCr As O\n8 8 48\ndirect\n0.329947 0.165085 0.152294 Cr\n0.670053 0.834915 0.847706 Cr\n0.170053 0.834915 0.652294 Cr\n0.670053 0.665085 0.347706 Cr\n0.829947 0.165085 0.347706 Cr\n0.329947 0.334915 0.652294 Cr\n0.829947 0.334915 0.847706 Cr\n0.170053 0.665085 0.152294 Cr\n0.031572 0.360336 0.154262 As\n0.968428 0.639664 0.845738 As\n0.468428 0.639664 0.654262 As\n0.968428 0.860336 0.345738 As\n0.531572 0.360336 0.345738 As\n0.031572 0.139664 0.654262 As\n0.531572 0.139664 0.845738 As\n0.468428 0.860336 0.154262 As\n0.487909 0.031934 0.155060 O\n0.512091 0.968066 0.844940 O\n0.012091 0.968066 0.655060 O\n0.512091 0.531934 0.344940 O\n0.987909 0.031934 0.344940 O\n0.487909 0.468066 0.655060 O\n0.987909 0.468066 0.844940 O\n0.012091 0.531934 0.155060 O\n0.217551 0.328012 0.117215 O\n0.782449 0.671988 0.882785 O\n0.282449 0.671988 0.617215 O\n0.782449 0.828012 0.382785 O\n0.717551 0.328012 0.382785 O\n0.217551 0.171988 0.617215 O\n0.717551 0.171988 0.882785 O\n0.282449 0.828012 0.117215 O\n0.407799 0.294027 0.458383 O\n0.592201 0.705973 0.541617 O\n0.092201 0.705973 0.958383 O\n0.592201 0.794027 0.041617 O\n0.907799 0.294027 0.041617 O\n0.407799 0.205973 0.958383 O\n0.907799 0.205973 0.541617 O\n0.092201 0.794027 0.458383 O\n0.212564 0.076338 0.057199 O\n0.787436 0.923662 0.942801 O\n0.287436 0.923662 0.557199 O\n0.787436 0.576338 0.442801 O\n0.712564 0.076338 0.442801 O\n0.212564 0.423662 0.557199 O\n0.712564 0.423662 0.942801 O\n0.287436 0.576338 0.057199 O\n0.266241 0.136862 0.295054 O\n0.733759 0.863138 0.704946 O\n0.233759 0.863138 0.795054 O\n0.733759 0.636862 0.204946 O\n0.766241 0.136862 0.204946 O\n0.266241 0.363138 0.795054 O\n0.766241 0.363138 0.704946 O\n0.233759 0.636862 0.295054 O\n0.989980 0.292365 0.304968 O\n0.010020 0.707635 0.695032 O\n0.510020 0.707635 0.804968 O\n0.010020 0.792365 0.195032 O\n0.489980 0.292365 0.195032 O\n0.989980 0.207635 0.804968 O\n0.489980 0.207635 0.695032 O\n0.510020 0.792365 0.304968 O\n",
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},
{
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"structure_string": "Pr6 Os2 I6\n1.0\n4.375387 0.000000 0.000000\n0.000000 9.436493 0.000000\n0.000000 0.685389 12.724346\nPr Os I\n6 2 6\ndirect\n0.750000 0.691510 0.118909 Pr\n0.250000 0.883639 0.331458 Pr\n0.250000 0.308490 0.881091 Pr\n0.250000 0.905694 0.890419 Pr\n0.750000 0.116361 0.668542 Pr\n0.750000 0.094306 0.109581 Pr\n0.250000 0.889528 0.120204 Os\n0.750000 0.110472 0.879796 Os\n0.250000 0.394981 0.131675 I\n0.750000 0.130249 0.381684 I\n0.750000 0.605019 0.868325 I\n0.250000 0.364839 0.623996 I\n0.750000 0.635161 0.376004 I\n0.250000 0.869751 0.618316 I\n",
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