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{
"id": "mp-752664",
"created_at": "2022-09-04T14:39:07.364799Z",
"structure_string": "Li2 Co2 P2 O8\n1.0\n5.135323 0.000958 -0.001702\n-2.570419 1.481483 7.909760\n2.568231 -4.446103 -0.000741\nLi Co P O\n2 2 2 8\ndirect\n0.162283 0.487448 0.162433 Li\n0.413432 0.239796 0.413324 Li\n0.018667 0.056143 0.018746 Co\n0.556741 0.670308 0.556804 Co\n0.874101 0.622473 0.874097 P\n0.701368 0.103913 0.701373 P\n0.145764 0.555732 0.572021 O\n0.003431 0.170860 0.737869 O\n0.429682 0.170619 0.003425 O\n0.637448 0.911532 0.637167 O\n0.837720 0.555753 0.145805 O\n0.571993 0.555550 0.837663 O\n0.737682 0.170621 0.429684 O\n0.938216 0.814840 0.938117 O\n",
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"volume": 180.5978708294577,
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"formula_full": "Li2 Co2 P2 O8",
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"updated_at": "2021-11-28T01:34:30.070000Z",
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{
"id": "mp-1221322",
"created_at": "2022-09-04T14:39:07.364807Z",
"structure_string": "Na8 P8 H20 N8 O22\n1.0\n8.269148 -0.021360 2.076324\n0.125364 8.549749 1.032127\n0.011801 -0.039302 10.306253\nNa P H N O\n8 8 20 8 22\ndirect\n0.165001 0.627549 0.056732 Na\n0.834999 0.372451 0.943268 Na\n0.952408 0.679786 0.411372 Na\n0.047592 0.320214 0.588628 Na\n0.470572 0.382340 0.893965 Na\n0.529428 0.617660 0.106035 Na\n0.903711 0.074448 0.397232 Na\n0.096289 0.925552 0.602768 Na\n0.276267 0.267530 0.237451 P\n0.723733 0.732470 0.762549 P\n0.635774 0.906212 0.260745 P\n0.364226 0.093788 0.739255 P\n0.282375 0.911633 0.248746 P\n0.717625 0.088367 0.751254 P\n0.618496 0.260135 0.270172 P\n0.381504 0.739865 0.729828 P\n0.001786 0.429298 0.265027 H\n0.998214 0.570702 0.734973 H\n0.852535 0.498388 0.212691 H\n0.147465 0.501612 0.787309 H\n0.671999 0.109919 0.093079 H\n0.328001 0.890081 0.906921 H\n0.378675 0.212624 0.426937 H\n0.621325 0.787376 0.573063 H\n0.875409 0.815084 0.043460 H\n0.124591 0.184916 0.956540 H\n0.003461 0.891147 0.917264 H\n0.996539 0.108853 0.082736 H\n0.324344 0.105778 0.067196 H\n0.675656 0.894222 0.932804 H\n0.753317 0.388912 0.473422 H\n0.246683 0.611088 0.526578 H\n0.401406 0.850427 0.429001 H\n0.598594 0.149573 0.570999 H\n0.710438 0.513128 0.577878 H\n0.289562 0.486872 0.422122 H\n0.435556 0.886256 0.327408 N\n0.564444 0.113744 0.672592 N\n0.298456 0.095878 0.170007 N\n0.701544 0.904122 0.829993 N\n0.414854 0.270192 0.331159 N\n0.585146 0.729808 0.668841 N\n0.668691 0.095608 0.193711 N\n0.331309 0.904392 0.806289 N\n0.989460 0.806997 0.989922 O\n0.010540 0.193003 0.010078 O\n0.956422 0.527585 0.227472 O\n0.043578 0.472415 0.772528 O\n0.112427 0.272990 0.336939 O\n0.887573 0.727010 0.663061 O\n0.720573 0.871052 0.374130 O\n0.279427 0.128948 0.625870 O\n0.689098 0.246073 0.392365 O\n0.310902 0.753927 0.607635 O\n0.127760 0.899184 0.360601 O\n0.872240 0.100816 0.639399 O\n0.801087 0.457086 0.524746 O\n0.198913 0.542914 0.475254 O\n0.671643 0.395640 0.162393 O\n0.328357 0.604360 0.837607 O\n0.684663 0.815995 0.138328 O\n0.315337 0.184005 0.861672 O\n0.319528 0.396369 0.121841 O\n0.680472 0.603631 0.878159 O\n0.306504 0.805292 0.137892 O\n0.693496 0.194708 0.862108 O\n",
"nsites": 66,
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"elements": [
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"H",
"N",
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],
"chemical_system": "H-N-Na-O-P",
"density": 2.0868945522762847,
"density_atomic": 0.090561530124567,
"volume": 728.7862728160321,
"volume_molar": 6.649778058869556,
"formula_full": "Na8 P8 H20 N8 O22",
"formula_reduced": "Na4P4H10N4O11",
"formula_anonymous": "A4B4C4D10E11",
"energy": -406.62082129,
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"updated_at": "2021-11-28T01:34:32.685000Z",
"spacegroup": 2
},
{
"id": "mp-758946",
"created_at": "2022-09-04T14:39:07.369057Z",
"structure_string": "Fe2 O3 F1\n1.0\n3.203316 -3.452757 0.000000\n3.203316 3.452757 0.000000\n0.000000 0.000000 3.014676\nFe O F\n2 3 1\ndirect\n0.982004 0.017996 0.000000 Fe\n0.519439 0.480561 0.500000 Fe\n0.807582 0.192418 0.500000 O\n0.307722 0.307101 0.000000 O\n0.692899 0.692278 0.000000 O\n0.190353 0.809647 0.500000 F\n",
"nsites": 6,
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"elements": [
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],
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"density": 4.449432820241429,
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"volume": 66.68627154944942,
"volume_molar": 6.693235233839462,
"formula_full": "Fe2 O3 F1",
"formula_reduced": "Fe2O3F",
"formula_anonymous": "AB2C3",
"energy": -43.65326476,
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"spacegroup": 38
},
{
"id": "mp-1223365",
"created_at": "2022-09-04T14:39:07.370826Z",
"structure_string": "La4 Cu2 Rh2 O12\n1.0\n5.847341 0.000000 0.000000\n0.000000 5.614475 0.000000\n0.000000 5.584060 7.806693\nLa Cu Rh O\n4 2 2 12\ndirect\n0.938095 0.763498 0.750339 La\n0.438095 0.236502 0.749661 La\n0.061905 0.236502 0.249661 La\n0.561905 0.763498 0.250339 La\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.790499 0.859738 0.449541 O\n0.290499 0.140262 0.050459 O\n0.195026 0.752594 0.951371 O\n0.695026 0.247406 0.548629 O\n0.209501 0.140262 0.550459 O\n0.709501 0.859738 0.949541 O\n0.804974 0.247406 0.048629 O\n0.304974 0.752594 0.451371 O\n0.528668 0.652038 0.752178 O\n0.028668 0.347962 0.747822 O\n0.471332 0.347962 0.247822 O\n0.971332 0.652038 0.252178 O\n",
"nsites": 20,
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"elements": [
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"density": 7.000777905453097,
"density_atomic": 0.07803605766211248,
"volume": 256.2917784314245,
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"formula_full": "La4 Cu2 Rh2 O12",
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"spacegroup": 14
},
{
"id": "mp-756652",
"created_at": "2022-09-04T14:39:07.381075Z",
"structure_string": "Co4 P4 O16\n1.0\n5.737084 0.000000 0.000000\n1.158417 6.325419 0.000000\n1.763449 2.310940 8.790196\nCo P O\n4 4 16\ndirect\n0.328197 0.898685 0.805262 Co\n0.789931 0.174133 0.562041 Co\n0.210069 0.825867 0.437959 Co\n0.671803 0.101315 0.194738 Co\n0.816416 0.875816 0.894411 P\n0.668350 0.722931 0.513358 P\n0.331650 0.277069 0.486642 P\n0.183584 0.124184 0.105589 P\n0.629453 0.755828 0.862190 O\n0.070705 0.738230 0.879969 O\n0.249621 0.074548 0.951487 O\n0.842961 0.090812 0.762023 O\n0.858443 0.851230 0.539901 O\n0.417245 0.768063 0.610567 O\n0.761270 0.483759 0.543647 O\n0.393509 0.177013 0.651767 O\n0.606491 0.822987 0.348233 O\n0.238730 0.516241 0.456353 O\n0.582755 0.231937 0.389433 O\n0.141557 0.148770 0.460099 O\n0.157039 0.909188 0.237977 O\n0.750379 0.925452 0.048513 O\n0.929295 0.261770 0.120031 O\n0.370547 0.244172 0.137810 O\n",
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"formula_full": "Co4 P4 O16",
"formula_reduced": "CoPO4",
"formula_anonymous": "ABC4",
"energy": -177.37858552,
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{
"id": "mp-757754",
"created_at": "2022-09-04T14:39:07.382302Z",
"structure_string": "Li6 Fe6 P6 O24\n1.0\n5.259382 0.000840 0.000006\n-2.628955 4.556540 0.000011\n0.000037 0.000074 26.513082\nLi Fe P O\n6 6 6 24\ndirect\n0.000002 0.999999 0.083356 Li\n0.000003 0.000001 0.583328 Li\n0.000000 0.000000 0.249953 Li\n0.000000 0.000001 0.750019 Li\n0.000000 0.999998 0.416628 Li\n0.999998 0.999999 0.916710 Li\n0.999989 0.499998 0.833306 Fe\n0.500027 0.499998 0.666696 Fe\n0.500005 0.999994 0.500026 Fe\n0.000022 0.499998 0.333335 Fe\n0.500003 0.500007 0.166650 Fe\n0.499993 0.000010 0.999974 Fe\n0.999998 0.499994 0.083331 P\n0.000002 0.500002 0.583253 P\n0.500000 0.499998 0.416602 P\n0.500002 0.500011 0.916751 P\n0.499998 0.000002 0.249991 P\n0.499999 0.000000 0.750076 P\n0.182715 0.778339 0.050699 O\n0.182813 0.778166 0.550612 O\n0.221962 0.817402 0.282678 O\n0.221757 0.817203 0.782709 O\n0.182998 0.405052 0.116032 O\n0.182954 0.404913 0.615962 O\n0.222079 0.405123 0.383930 O\n0.221710 0.404549 0.884065 O\n0.595445 0.778290 0.449271 O\n0.595210 0.778224 0.949380 O\n0.594988 0.816935 0.217318 O\n0.595111 0.817165 0.717355 O\n0.405007 0.183068 0.217317 O\n0.404882 0.182834 0.717355 O\n0.404551 0.221706 0.449271 O\n0.404790 0.221787 0.949378 O\n0.816996 0.594946 0.116030 O\n0.817042 0.595085 0.615962 O\n0.777921 0.594876 0.383930 O\n0.778292 0.595456 0.884064 O\n0.817283 0.221651 0.050699 O\n0.817185 0.221833 0.550613 O\n0.778038 0.182595 0.282678 O\n0.778239 0.182794 0.782709 O\n",
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"formula_full": "Li6 Fe6 P6 O24",
"formula_reduced": "LiFePO4",
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"spacegroup": 180
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{
"id": "mp-1222529",
"created_at": "2022-09-04T14:39:07.387933Z",
"structure_string": "Li16 Ge4 S16\n1.0\n6.191282 0.000000 0.000000\n0.000000 7.813320 0.000000\n0.000000 0.000000 14.167900\nLi Ge S\n16 4 16\ndirect\n0.190167 0.249755 0.573574 Li\n0.309833 0.750245 0.073574 Li\n0.809833 0.749755 0.926426 Li\n0.690167 0.250245 0.426426 Li\n0.808642 0.249846 0.928038 Li\n0.691358 0.750154 0.428038 Li\n0.191358 0.749846 0.571962 Li\n0.308642 0.250154 0.071962 Li\n0.371390 0.001225 0.837589 Li\n0.128610 0.998775 0.337589 Li\n0.628610 0.501225 0.662411 Li\n0.871390 0.498775 0.162411 Li\n0.023080 0.764606 0.748184 Li\n0.476920 0.235394 0.248184 Li\n0.976920 0.264606 0.751816 Li\n0.523080 0.735394 0.251816 Li\n0.649000 0.999047 0.660872 Ge\n0.851000 0.000953 0.160872 Ge\n0.351000 0.499047 0.839128 Ge\n0.149000 0.500953 0.339128 Ge\n0.769832 0.000554 0.811733 S\n0.730168 0.999446 0.311733 S\n0.230168 0.500554 0.688267 S\n0.269832 0.499446 0.188267 S\n0.289104 0.999457 0.664228 S\n0.210896 0.000543 0.164228 S\n0.710896 0.499457 0.835772 S\n0.789104 0.500543 0.335772 S\n0.783098 0.763908 0.593632 S\n0.716902 0.236092 0.093632 S\n0.216902 0.263908 0.906368 S\n0.283098 0.736092 0.406368 S\n0.219976 0.735936 0.906392 S\n0.280024 0.264064 0.406392 S\n0.780024 0.235936 0.593608 S\n0.719976 0.764064 0.093608 S\n",
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"volume": 685.3646177566206,
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"formula_full": "Li16 Ge4 S16",
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"spacegroup": 19
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{
"id": "mp-1047405",
"created_at": "2022-09-04T14:39:07.389209Z",
"structure_string": "Mg2 Te1 W1 O6\n1.0\n-5.608035 0.000000 0.000000\n1.672152 5.404686 0.000000\n-0.025714 -2.416739 -5.417464\nMg Te W O\n2 1 1 6\ndirect\n0.582502 0.102498 0.250786 Mg\n0.034402 0.742699 0.345152 Mg\n0.348525 0.396199 0.803587 Te\n0.043539 0.029088 0.007746 W\n0.403137 0.285738 0.078761 O\n0.803045 0.862672 0.177538 O\n0.913739 0.815955 0.686222 O\n0.927382 0.333600 0.193926 O\n0.236573 0.821447 0.065754 O\n0.380916 0.080282 0.528502 O\n",
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{
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"structure_string": "Mo2 F10\n1.0\n3.182230 4.534201 0.000000\n-3.182230 4.534201 0.000000\n0.000000 3.456300 7.205018\nMo F\n2 10\ndirect\n0.000000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.073391 0.926609 0.750000 F\n0.926609 0.073391 0.250000 F\n0.202817 0.261856 0.882253 F\n0.738144 0.797183 0.617747 F\n0.713324 0.295139 0.553774 F\n0.704861 0.286676 0.946226 F\n0.286676 0.704861 0.446226 F\n0.295139 0.713324 0.053774 F\n0.261856 0.202817 0.382253 F\n0.797183 0.738144 0.117747 F\n",
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{
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{
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}