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{
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{
"id": "mp-774608",
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"structure_string": "V3 Fe2 Sb1 P6 O24\n1.0\n7.460359 -4.358389 0.000000\n7.460359 4.358389 0.000000\n4.914161 0.000000 7.106584\nV Fe Sb P O\n3 2 1 6 24\ndirect\n0.357035 0.357035 0.357035 V\n0.142918 0.142918 0.142918 V\n0.641218 0.641218 0.641218 V\n0.004997 0.004997 0.004997 Fe\n0.499498 0.499498 0.499498 Fe\n0.857337 0.857337 0.857337 Sb\n0.746813 0.043881 0.454980 P\n0.043881 0.454980 0.746813 P\n0.454980 0.746813 0.043881 P\n0.539391 0.252017 0.956537 P\n0.956537 0.539391 0.252017 P\n0.252017 0.956537 0.539391 P\n0.885659 0.499842 0.686546 O\n0.499842 0.686546 0.885659 O\n0.686546 0.885659 0.499842 O\n0.909302 0.058664 0.262945 O\n0.812230 0.009960 0.614269 O\n0.590049 0.238625 0.443092 O\n0.058664 0.262945 0.909302 O\n0.238625 0.443092 0.590049 O\n0.389027 0.183591 0.994150 O\n0.443092 0.590049 0.238625 O\n0.742022 0.084287 0.941854 O\n0.994150 0.389027 0.183591 O\n0.009960 0.614269 0.812230 O\n0.262945 0.909302 0.058664 O\n0.562630 0.405800 0.759149 O\n0.614269 0.812230 0.009960 O\n0.759149 0.562630 0.405800 O\n0.941854 0.742022 0.084287 O\n0.405800 0.759149 0.562630 O\n0.183591 0.994150 0.389027 O\n0.084287 0.941854 0.742022 O\n0.308093 0.112187 0.509410 O\n0.509410 0.308093 0.112187 O\n0.112187 0.509410 0.308093 O\n",
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"formula_full": "V3 Fe2 Sb1 P6 O24",
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},
{
"id": "mp-1197634",
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"structure_string": "Al8 P16 H128 C16 N24 O64\n1.0\n8.611108 0.000000 0.000000\n0.000000 16.817645 0.000000\n0.000000 0.000000 17.476026\nAl P H C N O\n8 16 128 16 24 64\ndirect\n0.016010 0.845396 0.236286 Al\n0.483990 0.154604 0.736286 Al\n0.516010 0.654604 0.763714 Al\n0.983990 0.345396 0.263714 Al\n0.003003 0.596402 0.253102 Al\n0.496997 0.403598 0.753102 Al\n0.503003 0.903598 0.746898 Al\n0.996997 0.096402 0.246898 Al\n0.832145 0.713411 0.144921 P\n0.667855 0.286589 0.644921 P\n0.332145 0.786589 0.855079 P\n0.167855 0.213411 0.355079 P\n0.806412 0.963001 0.330074 P\n0.693588 0.036999 0.830074 P\n0.306412 0.536999 0.669926 P\n0.193588 0.463001 0.169926 P\n0.166439 0.974138 0.134363 P\n0.333561 0.025862 0.634363 P\n0.666439 0.525862 0.865637 P\n0.833561 0.474138 0.365637 P\n0.202439 0.724999 0.340756 P\n0.297561 0.275001 0.840756 P\n0.702439 0.775001 0.659244 P\n0.797561 0.224999 0.159244 P\n0.147730 0.600157 0.441703 H\n0.352270 0.399843 0.941703 H\n0.647730 0.899843 0.558297 H\n0.852270 0.100157 0.058297 H\n0.211416 0.544673 0.515336 H\n0.288584 0.455327 0.015336 H\n0.711416 0.955327 0.484664 H\n0.788584 0.044673 0.984664 H\n0.063652 0.507935 0.455125 H\n0.436348 0.492065 0.955125 H\n0.563652 0.992065 0.544875 H\n0.936348 0.007935 0.044875 H\n0.117603 0.079651 0.446582 H\n0.382397 0.920349 0.946582 H\n0.617603 0.420349 0.553418 H\n0.882397 0.579651 0.053418 H\n0.141910 0.011269 0.517552 H\n0.358090 0.988731 0.017552 H\n0.641910 0.488731 0.482448 H\n0.858090 0.511269 0.982448 H\n0.015352 0.992536 0.444381 H\n0.484648 0.007464 0.944381 H\n0.515352 0.507464 0.555619 H\n0.984648 0.492536 0.055619 H\n0.857332 0.833514 0.431161 H\n0.642668 0.166486 0.931161 H\n0.357332 0.666486 0.568839 H\n0.142668 0.333514 0.068839 H\n0.968451 0.750426 0.445747 H\n0.531549 0.249574 0.945747 H\n0.468451 0.749574 0.554253 H\n0.031549 0.250426 0.054253 H\n0.812013 0.774444 0.505605 H\n0.687987 0.225556 0.005605 H\n0.312013 0.725556 0.494395 H\n0.187987 0.274444 0.994395 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C\n0.753866 0.478343 0.087426 C\n0.746790 0.726291 0.401301 C\n0.753210 0.273709 0.901301 C\n0.246790 0.773709 0.598699 C\n0.253210 0.226291 0.098699 C\n0.848984 0.832434 0.943295 C\n0.651016 0.167566 0.443295 C\n0.348984 0.667566 0.056705 C\n0.151016 0.332434 0.556705 C\n0.168172 0.541445 0.458892 N\n0.331828 0.458555 0.958892 N\n0.668172 0.958555 0.541108 N\n0.831828 0.041445 0.041108 N\n0.122483 0.017602 0.458479 N\n0.377517 0.982398 0.958479 N\n0.622483 0.482398 0.541521 N\n0.877517 0.517602 0.041521 N\n0.855173 0.773636 0.449490 N\n0.644827 0.226364 0.949490 N\n0.355173 0.726364 0.550510 N\n0.144827 0.273636 0.050510 N\n0.994358 0.804996 0.980771 N\n0.505642 0.195004 0.480771 N\n0.494358 0.695004 0.019229 N\n0.005642 0.304996 0.519229 N\n0.495725 0.856573 0.233909 N\n0.004275 0.143427 0.733909 N\n0.995725 0.643427 0.766091 N\n0.504275 0.356573 0.266091 N\n0.526815 0.603195 0.266874 N\n0.973185 0.396805 0.766874 N\n0.026815 0.896805 0.733126 N\n0.473185 0.103195 0.233126 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"nsites": 256,
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"formula_full": "Al8 P16 H128 C16 N24 O64",
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"energy": -1544.32624196,
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"updated_at": "2021-11-28T01:37:01.161000Z",
"spacegroup": 19
},
{
"id": "mp-694982",
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"structure_string": "Sr4 La4 Mg2 Ti6 O24\n1.0\n5.618704 0.000000 0.000000\n0.000000 5.603983 0.000000\n0.000000 0.021719 15.770340\nSr La Mg Ti O\n4 4 2 6 24\ndirect\n0.000955 0.996892 0.122543 Sr\n0.499045 0.496892 0.122543 Sr\n0.500955 0.503108 0.877457 Sr\n0.999045 0.003108 0.877457 Sr\n0.014888 0.982436 0.617359 La\n0.485112 0.482436 0.617359 La\n0.514888 0.517564 0.382641 La\n0.985112 0.017564 0.382641 La\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Ti\n0.509725 0.988044 0.749399 Ti\n0.500000 0.000000 0.000000 Ti\n0.490275 0.011956 0.250601 Ti\n0.990275 0.488044 0.749399 Ti\n0.009725 0.511956 0.250601 Ti\n0.052423 0.502175 0.875442 O\n0.081494 0.486021 0.368150 O\n0.243043 0.236452 0.232032 O\n0.239275 0.248266 0.729733 O\n0.246151 0.245987 0.012562 O\n0.231973 0.231897 0.523714 O\n0.256957 0.736452 0.232032 O\n0.253849 0.745987 0.012562 O\n0.260725 0.748266 0.729733 O\n0.268027 0.731897 0.523714 O\n0.447577 0.002175 0.875442 O\n0.418506 0.986021 0.368150 O\n0.581494 0.013979 0.631850 O\n0.552423 0.997825 0.124558 O\n0.739275 0.251734 0.270267 O\n0.743043 0.263548 0.767968 O\n0.746151 0.254013 0.987438 O\n0.731973 0.268103 0.476286 O\n0.753849 0.754013 0.987438 O\n0.768027 0.768103 0.476286 O\n0.756957 0.763548 0.767968 O\n0.760725 0.751734 0.270267 O\n0.947577 0.497825 0.124558 O\n0.918506 0.513979 0.631850 O\n",
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"formula_full": "Sr4 La4 Mg2 Ti6 O24",
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},
{
"id": "mp-1217129",
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"structure_string": "Ti3 Nb1 O8\n1.0\n2.986066 0.000000 0.000000\n0.000000 4.728123 0.000000\n0.000000 0.099377 9.458340\nTi Nb O\n3 1 8\ndirect\n0.500000 0.496888 0.240600 Ti\n0.500000 0.503112 0.759400 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Nb\n0.500000 0.788339 0.394067 O\n0.500000 0.807533 0.904103 O\n0.500000 0.192467 0.095897 O\n0.500000 0.211661 0.605933 O\n0.000000 0.691116 0.149508 O\n0.000000 0.698768 0.655558 O\n0.000000 0.301232 0.344442 O\n0.000000 0.308884 0.850492 O\n",
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],
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"density": 4.532591854492285,
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"volume": 133.53745349178166,
"volume_molar": 6.701511180495522,
"formula_full": "Ti3 Nb1 O8",
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"formula_anonymous": "AB3C8",
"energy": -113.25358334,
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"spacegroup": 10
},
{
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