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{
"id": "mp-1208022",
"created_at": "2022-09-04T14:42:18.028083Z",
"structure_string": "Tl1 S2 N1 O8\n1.0\n8.709598 -2.530792 0.000000\n8.709598 2.530792 0.000000\n7.974213 0.000000 4.321334\nTl S N O\n1 2 1 8\ndirect\n0.000000 0.000000 0.000000 Tl\n0.259513 0.259513 0.259513 S\n0.740487 0.740487 0.740487 S\n0.500000 0.500000 0.500000 N\n0.729481 0.437135 0.994394 O\n0.437135 0.994394 0.729481 O\n0.270519 0.005606 0.562865 O\n0.994394 0.729481 0.437135 O\n0.562865 0.270519 0.005606 O\n0.005606 0.562865 0.270519 O\n0.202766 0.202766 0.202766 O\n0.797234 0.797234 0.797234 O\n",
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{
"id": "mp-1197243",
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"structure_string": "U8 Ti4 S20\n1.0\n7.137116 0.000000 0.000000\n0.000000 7.684478 0.000000\n0.000000 0.000000 11.148449\nU Ti S\n8 4 20\ndirect\n0.531007 0.497803 0.320281 U\n0.968993 0.002197 0.820281 U\n0.468993 0.997803 0.679719 U\n0.031007 0.502197 0.179719 U\n0.468993 0.502197 0.679719 U\n0.031007 0.997803 0.179719 U\n0.531007 0.002197 0.320281 U\n0.968993 0.497803 0.820281 U\n0.079181 0.750000 0.495086 Ti\n0.420819 0.750000 0.995086 Ti\n0.920819 0.250000 0.504914 Ti\n0.579181 0.250000 0.004914 Ti\n0.835467 0.964053 0.585750 S\n0.664533 0.535947 0.085750 S\n0.164533 0.464053 0.414250 S\n0.335467 0.035947 0.914250 S\n0.164533 0.035947 0.414250 S\n0.335467 0.464053 0.914250 S\n0.835467 0.535947 0.585750 S\n0.664533 0.964053 0.085750 S\n0.838758 0.750000 0.318267 S\n0.661242 0.750000 0.818267 S\n0.161242 0.250000 0.681733 S\n0.338758 0.250000 0.181733 S\n0.452261 0.750000 0.496162 S\n0.047739 0.750000 0.996162 S\n0.547739 0.250000 0.503838 S\n0.952261 0.250000 0.003838 S\n0.182721 0.750000 0.706842 S\n0.317279 0.750000 0.206842 S\n0.817279 0.250000 0.293158 S\n0.682721 0.250000 0.793158 S\n",
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"elements": [
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"formula_full": "U8 Ti4 S20",
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"updated_at": "2021-11-28T01:35:46.819000Z",
"spacegroup": 62
},
{
"id": "mp-704962",
"created_at": "2022-09-04T14:42:17.782620Z",
"structure_string": "Li6 Mn6 P8 O32\n1.0\n11.574999 0.000000 0.000000\n0.000000 6.142362 0.000000\n0.000000 1.478569 8.279984\nLi Mn P O\n6 6 8 32\ndirect\n0.197428 0.135893 0.352353 Li\n0.397479 0.870880 0.943591 Li\n0.697428 0.864107 0.647647 Li\n0.897479 0.129120 0.056409 Li\n0.105198 0.369251 0.952199 Li\n0.605198 0.630749 0.047801 Li\n0.810311 0.364458 0.658282 Mn\n0.411928 0.412978 0.721757 Mn\n0.911928 0.587022 0.278243 Mn\n0.084285 0.923641 0.719235 Mn\n0.310311 0.635542 0.341718 Mn\n0.584285 0.076359 0.280765 Mn\n0.871118 0.625930 0.911413 P\n0.629172 0.135558 0.916928 P\n0.084602 0.448491 0.601774 P\n0.584602 0.551509 0.398226 P\n0.129172 0.864442 0.083072 P\n0.371118 0.374070 0.088587 P\n0.916309 0.067225 0.405878 P\n0.416309 0.932775 0.594122 P\n0.115626 0.624283 0.703636 O\n0.735340 0.132831 0.800550 O\n0.275286 0.392703 0.219693 O\n0.536792 0.992563 0.514662 O\n0.067107 0.080767 0.087501 O\n0.458404 0.503957 0.476695 O\n0.579886 0.767842 0.271992 O\n0.235340 0.867169 0.199450 O\n0.936276 0.842939 0.853461 O\n0.676718 0.561915 0.525131 O\n0.422786 0.724154 0.728890 O\n0.058611 0.654352 0.142738 O\n0.922786 0.275846 0.271110 O\n0.036792 0.007437 0.485338 O\n0.775286 0.607297 0.780307 O\n0.436276 0.157061 0.146539 O\n0.823619 0.106345 0.531681 O\n0.183663 0.860714 0.912754 O\n0.958404 0.496043 0.523305 O\n0.811087 0.638104 0.077475 O\n0.558611 0.345648 0.857262 O\n0.567107 0.919233 0.912499 O\n0.323619 0.893655 0.468319 O\n0.311087 0.361896 0.922525 O\n0.873303 0.882417 0.316412 O\n0.683663 0.139286 0.087246 O\n0.937665 0.410393 0.917791 O\n0.373303 0.117583 0.683588 O\n0.176718 0.438085 0.474869 O\n0.615626 0.375717 0.296364 O\n0.437665 0.589607 0.082209 O\n0.079886 0.232158 0.728008 O\n",
"nsites": 52,
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"elements": [
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"density": 3.190385609180302,
"density_atomic": 0.08833188042975897,
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"formula_full": "Li6 Mn6 P8 O32",
"formula_reduced": "Li3Mn3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -397.57142727,
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"spacegroup": 4
},
{
"id": "mp-1027802",
"created_at": "2022-09-04T14:42:17.951480Z",
"structure_string": "Mo3 W1 Se6 S2\n1.0\n1.643128 -2.845981 0.000000\n1.643128 2.845981 0.000000\n0.000000 0.000000 37.346255\nMo W Se S\n3 1 6 2\ndirect\n0.333333 0.666667 0.093910 Mo\n0.333333 0.666667 0.469654 Mo\n0.666667 0.333333 0.281789 Mo\n0.666667 0.333333 0.657536 W\n0.333333 0.666667 0.326970 Se\n0.666667 0.333333 0.048745 Se\n0.666667 0.333333 0.424500 Se\n0.666667 0.333333 0.139098 Se\n0.666667 0.333333 0.514835 Se\n0.333333 0.666667 0.236639 Se\n0.333333 0.666667 0.698817 S\n0.333333 0.666667 0.616252 S\n",
"nsites": 12,
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"elements": [
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"W",
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"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 4.799505392098812,
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"volume": 349.28541125212604,
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"formula_full": "Mo3 W1 Se6 S2",
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"energy": -86.95989008999999,
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"spacegroup": 156
},
{
"id": "mp-1075742",
"created_at": "2022-09-04T14:42:18.003711Z",
"structure_string": "Mg10 Si18\n1.0\n5.984403 0.030131 1.302228\n-3.229983 6.575298 1.300341\n-0.083834 0.739529 13.102090\nMg Si\n10 18\ndirect\n0.427047 0.028827 0.710959 Mg\n0.169254 0.950203 0.439589 Mg\n0.932069 0.463911 0.533218 Mg\n0.307861 0.422655 0.309918 Mg\n0.100613 0.167034 0.615886 Mg\n0.642800 0.672988 0.422929 Mg\n0.499076 0.996530 0.042201 Mg\n0.611449 0.751509 0.836201 Mg\n0.000595 0.283769 0.061997 Mg\n0.111697 0.731990 0.972608 Mg\n0.779295 0.802522 0.125733 Si\n0.423064 0.262182 0.878073 Si\n0.847359 0.137969 0.321141 Si\n0.974797 0.744547 0.671502 Si\n0.111227 0.700421 0.312504 Si\n0.810034 0.213054 0.800253 Si\n0.806797 0.464371 0.243498 Si\n0.080427 0.551376 0.812698 Si\n0.500423 0.246383 0.173837 Si\n0.721836 0.009478 0.522297 Si\n0.976558 0.039400 0.925697 Si\n0.078257 0.000910 0.212525 Si\n0.553413 0.927144 0.250030 Si\n0.563463 0.476678 0.688775 Si\n0.659582 0.443136 0.980125 Si\n0.414958 0.585142 0.074054 Si\n0.345375 0.661022 0.610232 Si\n0.550971 0.265037 0.451306 Si\n",
"nsites": 28,
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"elements": [
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],
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"formula_full": "Mg10 Si18",
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},
{
"id": "mp-1220774",
"created_at": "2022-09-04T14:42:18.006126Z",
"structure_string": "Na10 Sr2 Ta2 P8\n1.0\n8.095221 4.672336 0.000000\n-8.095221 4.672336 0.000000\n0.000000 0.023864 7.374128\nNa Sr Ta P\n10 2 2 8\ndirect\n0.533894 0.471419 0.612346 Na\n0.936972 0.470302 0.612384 Na\n0.471419 0.533894 0.112346 Na\n0.470302 0.936972 0.112384 Na\n0.139254 0.853249 0.782553 Na\n0.711430 0.850120 0.786322 Na\n0.146367 0.289317 0.778787 Na\n0.853249 0.139254 0.282553 Na\n0.289317 0.146367 0.278787 Na\n0.850120 0.711430 0.286322 Na\n0.532736 0.063494 0.608773 Sr\n0.063494 0.532736 0.108773 Sr\n0.332989 0.662706 0.500068 Ta\n0.662706 0.332989 0.000068 Ta\n0.808167 0.194307 0.896569 P\n0.384120 0.191093 0.894073 P\n0.809956 0.615059 0.899559 P\n0.194307 0.808167 0.396569 P\n0.615059 0.809956 0.399559 P\n0.191093 0.384120 0.394073 P\n0.333576 0.669473 0.825666 P\n0.669473 0.333576 0.325666 P\n",
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"formula_full": "Na10 Sr2 Ta2 P8",
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"spacegroup": 9
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{
"id": "mp-30201",
"created_at": "2022-09-04T14:42:18.012458Z",
"structure_string": "Ba16 Co14 O42\n1.0\n0.000000 8.814649 10.073265\n5.828127 0.000000 10.073265\n5.828127 8.814649 0.000000\nBa Co O\n16 14 42\ndirect\n0.298042 0.032217 0.469251 Ba\n0.032217 0.298042 0.200490 Ba\n0.049510 0.780749 0.217783 Ba\n0.780749 0.049510 0.951958 Ba\n0.783215 0.550676 0.961900 Ba\n0.550676 0.783215 0.704210 Ba\n0.545790 0.288100 0.699324 Ba\n0.288100 0.545790 0.466785 Ba\n0.603883 0.076205 0.388490 Ba\n0.076205 0.603883 0.931423 Ba\n0.318577 0.861510 0.173795 Ba\n0.861510 0.318577 0.646117 Ba\n0.582745 0.582745 0.417255 Ba\n0.832745 0.832745 0.667255 Ba\n0.071120 0.071120 0.928880 Ba\n0.321120 0.321120 0.178880 Ba\n0.819289 0.679719 0.319334 Co\n0.679719 0.819289 0.181658 Co\n0.068342 0.930666 0.570281 Co\n0.930666 0.068342 0.430711 Co\n0.959579 0.541260 0.457830 Co\n0.541260 0.959579 0.041331 Co\n0.208669 0.792170 0.708740 Co\n0.792170 0.208669 0.290421 Co\n0.099933 0.400920 0.601364 Co\n0.400920 0.099933 0.897783 Co\n0.352217 0.648636 0.849080 Co\n0.648636 0.352217 0.150067 Co\n0.249239 0.249239 0.750761 Co\n0.499239 0.499239 0.000761 Co\n0.064602 0.006974 0.710424 O\n0.006974 0.064602 0.217999 O\n0.032001 0.539576 0.243026 O\n0.539576 0.032001 0.185398 O\n0.278578 0.793507 0.491885 O\n0.793507 0.278578 0.436030 O\n0.813970 0.758115 0.456493 O\n0.758115 0.813970 0.971422 O\n0.508651 0.564216 0.157695 O\n0.564216 0.508651 0.769438 O\n0.480562 0.092305 0.685784 O\n0.092305 0.480562 0.741349 O\n0.728233 0.344227 0.939177 O\n0.344227 0.728233 0.988363 O\n0.261637 0.310823 0.905773 O\n0.310823 0.261637 0.521767 O\n0.540040 0.815219 0.187165 O\n0.550053 0.097272 0.899579 O\n0.815219 0.540040 0.457576 O\n0.062835 0.792424 0.709960 O\n0.093094 0.261988 0.738732 O\n0.261988 0.093094 0.906186 O\n0.343814 0.511268 0.988012 O\n0.511268 0.343814 0.156906 O\n0.824462 0.601668 0.179498 O\n0.601668 0.824462 0.394373 O\n0.855627 0.070502 0.648332 O\n0.070502 0.855627 0.425538 O\n0.796903 0.350421 0.152728 O\n0.350421 0.796903 0.699947 O\n0.072420 0.072420 0.427580 O\n0.822420 0.822420 0.177580 O\n0.101973 0.326127 0.456515 O\n0.326127 0.101973 0.115385 O\n0.134615 0.793485 0.923873 O\n0.793485 0.134615 0.148027 O\n0.879842 0.548914 0.670275 O\n0.548914 0.879842 0.900969 O\n0.349031 0.579725 0.701086 O\n0.579725 0.349031 0.370158 O\n0.097272 0.550053 0.453097 O\n0.792424 0.062835 0.434781 O\n",
"nsites": 72,
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"elements": [
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"Co",
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],
"chemical_system": "Ba-Co-O",
"density": 5.927118709307829,
"density_atomic": 0.06956618884571204,
"volume": 1034.9855467817247,
"volume_molar": 8.656706454562656,
"formula_full": "Ba16 Co14 O42",
"formula_reduced": "Ba8(CoO3)7",
"formula_anonymous": "A7B8C21",
"energy": -488.83400883,
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"spacegroup": 43
},
{
"id": "mp-542550",
"created_at": "2022-09-04T14:42:17.576410Z",
"structure_string": "Cs8 Si8 Se20\n1.0\n8.452941 8.412336 0.000000\n-8.452941 8.412336 0.000000\n0.000000 2.106834 9.684335\nCs Si Se\n8 8 20\ndirect\n0.712590 0.976897 0.370334 Cs\n0.023103 0.287410 0.129666 Cs\n0.287410 0.023103 0.629666 Cs\n0.976897 0.712590 0.870334 Cs\n0.549263 0.709076 0.877626 Cs\n0.290924 0.450737 0.622374 Cs\n0.450737 0.290924 0.122374 Cs\n0.709076 0.549263 0.377626 Cs\n0.358131 0.768031 0.383854 Si\n0.231969 0.641869 0.116146 Si\n0.641869 0.231969 0.616146 Si\n0.768031 0.358131 0.883854 Si\n0.766274 0.040377 0.886077 Si\n0.959623 0.233726 0.613923 Si\n0.233726 0.959623 0.113923 Si\n0.040377 0.766274 0.386077 Si\n0.745902 0.876345 0.022872 Se\n0.123655 0.254098 0.477128 Se\n0.254098 0.123655 0.977128 Se\n0.876345 0.745902 0.522872 Se\n0.489567 0.747368 0.520050 Se\n0.252632 0.510433 0.979950 Se\n0.510433 0.252632 0.479950 Se\n0.747368 0.489567 0.020050 Se\n0.620351 0.055643 0.751896 Se\n0.944357 0.379649 0.748104 Se\n0.379649 0.944357 0.248104 Se\n0.055643 0.620351 0.251896 Se\n0.746470 0.182899 0.025765 Se\n0.817101 0.253530 0.474235 Se\n0.253530 0.817101 0.974235 Se\n0.182899 0.746470 0.525765 Se\n0.943236 0.056764 0.750000 Se\n0.056764 0.943236 0.250000 Se\n0.377766 0.622234 0.250000 Se\n0.622234 0.377766 0.750000 Se\n",
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"elements": [
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],
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