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{
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{
"id": "mp-850743",
"created_at": "2022-09-04T14:48:02.189033Z",
"structure_string": "Li8 Mn1 Fe7 B8 O24\n1.0\n-5.228893 0.000000 0.000000\n-0.034308 -9.055096 0.000000\n2.498892 4.331899 10.369865\nLi Mn Fe B O\n8 1 7 8 24\ndirect\n0.029904 0.041937 0.416575 Li\n0.293054 0.283060 0.915689 Li\n0.483658 0.506659 0.666800 Li\n0.269239 0.242957 0.166067 Li\n0.528140 0.540557 0.416483 Li\n0.794933 0.785242 0.916595 Li\n0.987608 0.008143 0.668742 Li\n0.768463 0.746005 0.166249 Li\n0.241003 0.566459 0.131882 Mn\n0.030585 0.357271 0.384931 Fe\n0.278640 0.932742 0.882288 Fe\n0.470776 0.150857 0.629961 Fe\n0.529427 0.855797 0.383480 Fe\n0.765708 0.432688 0.878721 Fe\n0.747355 0.070175 0.134384 Fe\n0.971342 0.655848 0.631933 Fe\n0.022169 0.686102 0.377831 B\n0.266344 0.603957 0.875041 B\n0.236455 0.895650 0.127541 B\n0.474445 0.814821 0.626386 B\n0.522324 0.185250 0.376898 B\n0.768629 0.103691 0.875577 B\n0.732054 0.391499 0.124994 B\n0.973480 0.316405 0.626449 B\n0.023817 0.104702 0.862145 O\n0.101683 0.714744 0.845560 O\n0.166913 0.493387 0.914660 O\n0.083642 0.172873 0.614351 O\n0.101595 0.428070 0.596200 O\n0.238185 0.843689 0.664220 O\n0.268720 0.660714 0.349054 O\n0.523963 0.606820 0.862902 O\n0.602484 0.213388 0.845432 O\n0.402305 0.081810 0.417344 O\n0.396161 0.315076 0.363528 O\n0.668516 0.993867 0.916215 O\n0.341352 0.013554 0.096387 O\n0.584293 0.671291 0.613775 O\n0.602824 0.927755 0.597460 O\n0.402967 0.795155 0.168410 O\n0.464203 0.370443 0.111255 O\n0.737249 0.345574 0.664715 O\n0.767710 0.159091 0.346816 O\n0.901312 0.580962 0.416107 O\n0.896875 0.816428 0.364825 O\n0.833918 0.511853 0.095211 O\n0.900833 0.291326 0.165899 O\n0.965946 0.876859 0.113630 O\n",
"nsites": 48,
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"Li",
"Mn",
"Fe",
"B",
"O"
],
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"density": 3.286809214246219,
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"volume": 490.99369628281744,
"volume_molar": 6.160069065182949,
"formula_full": "Li8 Mn1 Fe7 B8 O24",
"formula_reduced": "Li8MnFe7(BO3)8",
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"updated_at": "2021-11-28T01:38:22.398000Z",
"spacegroup": 1
},
{
"id": "mp-541684",
"created_at": "2022-09-04T14:48:05.047209Z",
"structure_string": "K24 Al8 P16\n1.0\n8.946469 0.000000 0.000000\n3.716988 11.355114 0.000000\n4.390703 3.381273 14.263353\nK Al P\n24 8 16\ndirect\n0.344417 0.915585 0.693353 K\n0.655583 0.084415 0.306647 K\n0.818688 0.398635 0.691659 K\n0.181312 0.601365 0.308341 K\n0.810641 0.763028 0.680611 K\n0.189359 0.236972 0.319389 K\n0.225910 0.745289 0.617940 K\n0.774090 0.254711 0.382060 K\n0.160231 0.419173 0.758002 K\n0.839769 0.580827 0.241998 K\n0.983933 0.107601 0.584194 K\n0.016067 0.892399 0.415806 K\n0.533095 0.081983 0.744886 K\n0.466905 0.918017 0.255114 K\n0.485944 0.573304 0.838336 K\n0.514056 0.426696 0.161664 K\n0.031719 0.096043 0.847933 K\n0.968281 0.903957 0.152067 K\n0.508860 0.374492 0.583925 K\n0.491140 0.625508 0.416075 K\n0.314900 0.084056 0.024242 K\n0.685100 0.915944 0.975758 K\n0.820639 0.619502 0.977205 K\n0.179361 0.380498 0.022795 K\n0.154349 0.387394 0.509732 Al\n0.845651 0.612606 0.490268 Al\n0.405817 0.140825 0.508719 Al\n0.594183 0.859175 0.491281 Al\n0.151252 0.777660 0.926378 Al\n0.848748 0.222340 0.073622 Al\n0.640235 0.266597 0.945569 Al\n0.359765 0.733403 0.054431 Al\n0.218071 0.218212 0.641149 P\n0.781929 0.781788 0.358851 P\n0.331036 0.985424 0.462137 P\n0.668964 0.014576 0.537863 P\n0.595356 0.664037 0.603923 P\n0.404644 0.335963 0.396077 P\n0.094615 0.587575 0.540291 P\n0.905385 0.412425 0.459709 P\n0.998187 0.823467 0.819298 P\n0.001813 0.176533 0.180702 P\n0.485634 0.293656 0.843934 P\n0.514366 0.706344 0.156066 P\n0.841805 0.366218 0.929300 P\n0.158195 0.633782 0.070700 P\n0.360753 0.871041 0.909518 P\n0.639247 0.128959 0.090482 P\n",
"nsites": 48,
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"elements": [
"K",
"Al",
"P"
],
"chemical_system": "Al-K-P",
"density": 1.890659935842653,
"density_atomic": 0.033126568193113715,
"volume": 1448.9880062486563,
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"formula_full": "K24 Al8 P16",
"formula_reduced": "K3AlP2",
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"energy": -166.27867869,
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"updated_at": "2021-11-28T01:38:28.304000Z",
"spacegroup": 2
},
{
"id": "mp-1237301",
"created_at": "2022-09-04T14:48:09.665368Z",
"structure_string": "Nd4 P8 H12 O24\n1.0\n9.942048 0.000000 0.000000\n0.000000 8.281222 0.000000\n0.000000 3.182233 8.022930\nNd P H O\n4 8 12 24\ndirect\n0.036057 0.744371 0.519132 Nd\n0.536057 0.255629 0.980868 Nd\n0.963943 0.255629 0.480868 Nd\n0.463943 0.744371 0.019132 Nd\n0.881936 0.444779 0.809562 P\n0.381936 0.555221 0.690438 P\n0.118064 0.555221 0.190438 P\n0.618064 0.444779 0.309562 P\n0.653396 0.904907 0.387359 P\n0.153396 0.095093 0.112641 P\n0.346604 0.095093 0.612641 P\n0.846604 0.904907 0.887359 P\n0.634981 0.869019 0.561222 H\n0.134981 0.130981 0.938778 H\n0.365019 0.130981 0.438778 H\n0.865019 0.869019 0.061222 H\n0.964898 0.348532 0.944538 H\n0.464898 0.651468 0.555462 H\n0.035102 0.651468 0.055462 H\n0.535102 0.348532 0.444538 H\n0.333824 0.466857 0.435423 H\n0.833824 0.533143 0.064577 H\n0.666176 0.533143 0.564577 H\n0.166176 0.466857 0.935423 H\n0.739435 0.373770 0.857143 O\n0.239435 0.626230 0.642857 O\n0.260565 0.626230 0.142857 O\n0.760565 0.373770 0.357143 O\n0.574263 0.064652 0.284576 O\n0.074263 0.935348 0.215424 O\n0.425737 0.935348 0.715424 O\n0.925737 0.064652 0.784576 O\n0.135333 0.031036 0.472980 O\n0.635333 0.968964 0.027020 O\n0.864667 0.968964 0.527020 O\n0.364667 0.031036 0.972980 O\n0.903779 0.639547 0.776130 O\n0.403779 0.360453 0.723870 O\n0.096221 0.360453 0.223870 O\n0.596221 0.639547 0.276130 O\n0.817110 0.924570 0.378502 O\n0.317110 0.075430 0.121498 O\n0.182890 0.075430 0.621498 O\n0.682890 0.924570 0.878502 O\n0.939458 0.426334 0.649081 O\n0.439458 0.573666 0.850919 O\n0.060542 0.573666 0.350919 O\n0.560542 0.426334 0.149081 O\n",
"nsites": 48,
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"elements": [
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"P",
"H",
"O"
],
"chemical_system": "H-Nd-O-P",
"density": 3.069051651786794,
"density_atomic": 0.07266712056148897,
"volume": 660.5463327721055,
"volume_molar": 8.287297905115459,
"formula_full": "Nd4 P8 H12 O24",
"formula_reduced": "NdP2(HO2)3",
"formula_anonymous": "AB2C3D6",
"energy": -294.57214108,
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"updated_at": "2021-11-28T01:38:30.058000Z",
"spacegroup": 14
},
{
"id": "mp-1087242",
"created_at": "2022-09-04T14:48:09.057951Z",
"structure_string": "Ce16 Se32\n1.0\n12.019971 -12.019971 0.000000\n12.019969 12.019969 0.000242\n-12.019795 0.000176 17.338130\nCe Se\n16 32\ndirect\n0.519147 0.325913 0.356074 Ce\n0.836928 0.030161 0.356075 Ce\n0.413072 0.719839 0.143925 Ce\n0.730853 0.424087 0.143926 Ce\n0.836927 0.325913 0.356074 Ce\n0.519146 0.030161 0.356075 Ce\n0.730854 0.719839 0.143925 Ce\n0.413073 0.424087 0.143926 Ce\n0.969838 0.163067 0.643921 Ce\n0.674082 0.480856 0.643921 Ce\n0.575918 0.269144 0.856079 Ce\n0.280162 0.586933 0.856079 Ce\n0.674082 0.163067 0.643921 Ce\n0.969839 0.480856 0.643921 Ce\n0.280161 0.269144 0.856079 Ce\n0.575918 0.586933 0.856079 Ce\n0.552515 0.447513 0.500017 Se\n0.947487 0.052488 0.499986 Se\n0.302513 0.697512 0.000014 Se\n0.697485 0.302487 -0.000017 Se\n0.947502 0.447513 0.500017 Se\n0.552499 0.052488 0.499986 Se\n0.697501 0.697512 0.000014 Se\n0.302498 0.302487 -0.000017 Se\n0.576682 0.433059 0.153363 Se\n0.576682 0.720281 0.153364 Se\n0.673318 0.029719 0.346636 Se\n0.673318 0.316941 0.346637 Se\n0.279707 0.423318 0.846636 Se\n0.566928 0.423318 0.846636 Se\n0.683072 0.326682 0.653364 Se\n0.970293 0.326682 0.653364 Se\n0.799126 0.584874 0.169765 Se\n0.370639 0.584874 0.169765 Se\n0.879361 0.165126 0.330235 Se\n0.450874 0.165126 0.330235 Se\n0.415122 0.629351 0.830245 Se\n0.415111 0.200847 0.830222 Se\n0.834889 0.549153 0.669778 Se\n0.834878 0.120649 0.669755 Se\n0.407175 0.375000 0.250000 Se\n0.842827 0.875000 0.250000 Se\n0.407173 0.875000 0.250000 Se\n0.842825 0.375000 0.250000 Se\n0.125006 0.157177 0.750010 Se\n0.624996 0.592823 0.749990 Se\n0.625004 0.157177 0.750010 Se\n0.124994 0.592823 0.749990 Se\n",
"nsites": 48,
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"elements": [
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],
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"volume": 5010.0498698806405,
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"formula_full": "Ce16 Se32",
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"spacegroup": 141
},
{
"id": "mp-1246635",
"created_at": "2022-09-04T14:45:54.464630Z",
"structure_string": "Li24 Mn8 N16\n1.0\n8.222945 0.000000 0.000000\n5.481963 7.752667 0.000000\n-5.481963 3.876333 6.714006\nLi Mn N\n24 8 16\ndirect\n0.218679 0.041100 0.980214 Li\n0.781321 0.759779 0.519786 Li\n0.781321 0.458900 0.761535 Li\n0.218679 0.740221 0.738465 Li\n0.258250 0.761535 0.279565 Li\n0.741750 0.738465 0.021315 Li\n0.258250 0.980214 0.478685 Li\n0.741750 0.519786 0.220435 Li\n0.699120 0.021315 0.740221 Li\n0.699120 0.279565 0.458900 Li\n0.300880 0.220435 0.759779 Li\n0.300880 0.478685 0.041100 Li\n0.781321 0.958900 0.019786 Li\n0.218679 0.240221 0.480214 Li\n0.218679 0.541100 0.238465 Li\n0.781321 0.259779 0.261535 Li\n0.741750 0.238465 0.720435 Li\n0.258250 0.261535 0.978685 Li\n0.741750 0.019786 0.521315 Li\n0.258250 0.480214 0.779565 Li\n0.300880 0.978685 0.259779 Li\n0.300880 0.720435 0.541100 Li\n0.699120 0.779565 0.240221 Li\n0.699120 0.521315 0.958900 Li\n0.226709 0.000000 0.726709 Mn\n0.773291 0.726709 0.773291 Mn\n0.773291 0.500000 0.500000 Mn\n0.226709 0.773291 0.000000 Mn\n0.773291 0.000000 0.273291 Mn\n0.226709 0.273291 0.226709 Mn\n0.226709 0.500000 0.500000 Mn\n0.773291 0.226709 0.000000 Mn\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.965805 0.750000 N\n0.500000 0.534195 0.250000 N\n0.000000 0.250000 0.715805 N\n0.000000 0.750000 0.784195 N\n0.568390 0.715805 0.534195 N\n0.431610 0.784195 0.965805 N\n0.500000 0.034195 0.250000 N\n0.500000 0.465805 0.750000 N\n0.000000 0.750000 0.284195 N\n0.000000 0.250000 0.215805 N\n0.431610 0.284195 0.465805 N\n0.568390 0.215805 0.034195 N\n",
"nsites": 48,
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"elements": [
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"Mn",
"N"
],
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"density": 3.220840831432618,
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"volume": 428.01623316625694,
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"formula_full": "Li24 Mn8 N16",
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"energy": -278.67370667,
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"updated_at": "2021-11-28T01:37:09.597000Z",
"spacegroup": 206
},
{
"id": "mp-1200752",
"created_at": "2022-09-04T14:45:53.446660Z",
"structure_string": "K4 Cd6 S6 O32\n1.0\n0.000000 8.293310 0.000000\n0.000000 0.000000 9.682611\n9.522332 -4.146655 0.000000\nK Cd S O\n4 6 6 32\ndirect\n0.736402 0.554165 0.383488 K\n0.352914 0.554165 0.616512 K\n0.263598 0.054165 0.616512 K\n0.647086 0.054165 0.383488 K\n0.115983 0.491361 0.176537 Cd\n0.939446 0.491361 0.823463 Cd\n0.884017 0.991361 0.823463 Cd\n0.060554 0.991361 0.176537 Cd\n0.315262 0.776426 0.000000 Cd\n0.684738 0.276426 0.000000 Cd\n0.026987 0.771936 0.641945 S\n0.385042 0.771936 0.358055 S\n0.973013 0.271936 0.358055 S\n0.614958 0.271936 0.641945 S\n0.688659 0.619605 0.000000 S\n0.311341 0.119605 0.000000 S\n0.211504 0.767182 0.750329 O\n0.461175 0.767182 0.249671 O\n0.788496 0.267182 0.249671 O\n0.538825 0.267182 0.750329 O\n0.950027 0.912535 0.639613 O\n0.310413 0.912535 0.360387 O\n0.049973 0.412535 0.360387 O\n0.689587 0.412535 0.639613 O\n0.029009 0.743228 0.502694 O\n0.526315 0.743228 0.497306 O\n0.970991 0.243228 0.497306 O\n0.473685 0.243228 0.502694 O\n0.914623 0.667399 0.672832 O\n0.241791 0.667399 0.327168 O\n0.085377 0.167399 0.327168 O\n0.758209 0.167399 0.672832 O\n0.587908 0.746262 0.000000 O\n0.412092 0.246262 0.000000 O\n0.579971 0.496858 0.000000 O\n0.420029 0.996858 0.000000 O\n0.855130 0.621116 0.129340 O\n0.725790 0.621116 0.870660 O\n0.144870 0.121116 0.870660 O\n0.274210 0.121116 0.129340 O\n0.878821 0.905191 0.277246 O\n0.601575 0.905191 0.722754 O\n0.121179 0.405191 0.722754 O\n0.398425 0.405191 0.277246 O\n0.176754 0.577069 0.000000 O\n0.823246 0.077069 0.000000 O\n0.937993 0.360953 0.000000 O\n0.062007 0.860953 0.000000 O\n",
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],
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"formula_full": "K4 Cd6 S6 O32",
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},
{
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{
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{
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}