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{
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"results": [
{
"id": "mp-684935",
"created_at": "2022-09-04T14:43:49.113488Z",
"structure_string": "Ba2 Ho2 Al3 Si5 N11 O3\n1.0\n3.168268 -5.487602 0.000000\n3.168268 5.487602 0.000000\n0.000000 0.000000 10.729854\nBa Ho Al Si N O\n2 2 3 5 11 3\ndirect\n0.333333 0.666667 0.128482 Ba\n0.666667 0.333333 0.651768 Ba\n0.333333 0.666667 0.628178 Ho\n0.666667 0.333333 0.350459 Ho\n0.160312 0.839688 0.434138 Al\n0.160312 0.320623 0.434138 Al\n0.679377 0.839688 0.434138 Al\n0.000000 0.000000 0.712535 Si\n0.000000 0.000000 0.215724 Si\n0.341673 0.170837 0.931032 Si\n0.829163 0.658327 0.931032 Si\n0.829163 0.170837 0.931032 Si\n0.146165 0.853835 0.265386 N\n0.146165 0.292329 0.265386 N\n0.000000 0.000000 0.536938 N\n0.000000 0.000000 0.018976 N\n0.283753 0.141876 0.780398 N\n0.488035 0.511965 0.487594 N\n0.707671 0.853835 0.265386 N\n0.488035 0.976070 0.487594 N\n0.858124 0.716247 0.780398 N\n0.023930 0.511965 0.487594 N\n0.858124 0.141876 0.780398 N\n0.939603 0.469801 0.974084 O\n0.530199 0.060397 0.974084 O\n0.530199 0.469801 0.974084 O\n",
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"density_atomic": 0.06968591760214457,
"volume": 373.10264246559706,
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"formula_full": "Ba2 Ho2 Al3 Si5 N11 O3",
"formula_reduced": "Ba2Ho2Al3Si5N11O3",
"formula_anonymous": "A2B2C3D3E5F11",
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"spacegroup": 156
},
{
"id": "mp-759828",
"created_at": "2022-09-04T14:43:35.863021Z",
"structure_string": "Li2 Mn2 V2 P4 H4 O20\n1.0\n5.244304 0.000000 0.000000\n-1.769565 7.135617 0.000000\n-1.639813 -2.809907 9.588546\nLi Mn V P H O\n2 2 2 4 4 20\ndirect\n0.353902 0.129233 0.278669 Li\n0.646098 0.870767 0.721331 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.748290 0.743450 0.249869 V\n0.251710 0.256550 0.750131 V\n0.617579 0.287582 0.062423 P\n0.887902 0.204569 0.436603 P\n0.112098 0.795431 0.563397 P\n0.382421 0.712418 0.937577 P\n0.150362 0.794938 0.141517 H\n0.328925 0.679033 0.346953 H\n0.671075 0.320967 0.653047 H\n0.849638 0.205062 0.858483 H\n0.801495 0.159145 0.088751 O\n0.359530 0.222936 0.111505 O\n0.436455 0.720047 0.095446 O\n0.776936 0.503583 0.149875 O\n0.154026 0.259946 0.393593 O\n0.032364 0.880611 0.163141 O\n0.707425 0.336077 0.408596 O\n0.481425 0.620634 0.344600 O\n0.289062 0.005100 0.654169 O\n0.065450 0.784540 0.404334 O\n0.934550 0.215460 0.595666 O\n0.710938 0.994900 0.345831 O\n0.518575 0.379366 0.655400 O\n0.292575 0.663923 0.591404 O\n0.967636 0.119389 0.836859 O\n0.845974 0.740054 0.606407 O\n0.223064 0.496417 0.850125 O\n0.563545 0.279953 0.904554 O\n0.640470 0.777064 0.888495 O\n0.198505 0.840855 0.911249 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
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"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.117098990619641,
"density_atomic": 0.09475601122105884,
"volume": 358.81628576239336,
"volume_molar": 6.355418176004461,
"formula_full": "Li2 Mn2 V2 P4 H4 O20",
"formula_reduced": "LiMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -253.72381202,
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"updated_at": "2021-11-28T01:36:14.787000Z",
"spacegroup": 2
},
{
"id": "mp-772411",
"created_at": "2022-09-04T14:47:07.806296Z",
"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.777434 0.000000 0.000000\n0.014372 8.869193 0.000000\n0.008618 0.156218 10.230653\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.750579 0.084059 0.879450 Na\n0.744006 0.082257 0.378345 Na\n0.000579 0.256527 0.623457 Na\n0.499333 0.256029 0.623617 Na\n0.999864 0.255147 0.125948 Na\n0.498188 0.745141 0.874831 Na\n0.498276 0.744245 0.377130 Na\n0.000740 0.744693 0.376623 Na\n0.523193 0.273643 0.116058 Li\n0.020585 0.728776 0.884111 Li\n0.242382 0.909638 0.627049 Li\n0.254266 0.911811 0.124641 Li\n0.254450 0.359616 0.889732 Mn\n0.250922 0.362148 0.387226 Mn\n0.751289 0.641895 0.612794 Mn\n0.754100 0.643567 0.110137 Mn\n0.756893 0.413662 0.854260 P\n0.745442 0.408673 0.350300 P\n0.245655 0.597405 0.650384 P\n0.255783 0.592264 0.145981 P\n0.241070 0.044556 0.868151 C\n0.250997 0.052008 0.363951 C\n0.751053 0.941670 0.634096 C\n0.741343 0.947220 0.131117 C\n0.751240 0.086327 0.644809 O\n0.723496 0.092505 0.140175 O\n0.247294 0.085898 0.989069 O\n0.249605 0.089425 0.486879 O\n0.256041 0.145915 0.773990 O\n0.253308 0.155668 0.272217 O\n0.938843 0.316785 0.895352 O\n0.571459 0.326609 0.905335 O\n0.933340 0.316483 0.387796 O\n0.565248 0.316564 0.400230 O\n0.748478 0.425757 0.701869 O\n0.249448 0.437690 0.589622 O\n0.733238 0.423694 0.197433 O\n0.267420 0.429979 0.090023 O\n0.768080 0.576417 0.907896 O\n0.233005 0.577386 0.802564 O\n0.749416 0.569155 0.408413 O\n0.247768 0.575855 0.297936 O\n0.431787 0.692410 0.614623 O\n0.067751 0.693559 0.601994 O\n0.435779 0.691968 0.106571 O\n0.071646 0.682033 0.096393 O\n0.753044 0.854531 0.737922 O\n0.753570 0.862342 0.236687 O\n0.748595 0.880080 0.519225 O\n0.748631 0.882940 0.018455 O\n0.221411 0.903644 0.836997 O\n0.250071 0.911733 0.330133 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
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"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.838872465497548,
"density_atomic": 0.08455719862609062,
"volume": 614.9683391232298,
"volume_molar": 7.121972886814432,
"formula_full": "Na8 Li4 Mn4 P4 C4 O28",
"formula_reduced": "Na2LiMnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -375.44056416,
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"updated_at": "2021-11-28T01:37:55.501000Z",
"spacegroup": 1
},
{
"id": "mp-1203898",
"created_at": "2022-09-04T14:43:19.163940Z",
"structure_string": "Cu4 H16 C8 S8 N8 O8\n1.0\n15.485471 0.000000 0.000000\n0.000000 5.476859 0.000000\n0.000000 0.000000 8.898040\nCu H C S N O\n4 16 8 8 8 8\ndirect\n0.678183 0.250000 0.893752 Cu\n0.178183 0.250000 0.606248 Cu\n0.321817 0.750000 0.106248 Cu\n0.821817 0.750000 0.393752 Cu\n0.531999 0.105462 0.731578 H\n0.031999 0.394538 0.768422 H\n0.468001 0.605462 0.268422 H\n0.968001 0.894538 0.231578 H\n0.468001 0.894538 0.268422 H\n0.968001 0.605462 0.231578 H\n0.531999 0.394538 0.731578 H\n0.031999 0.105462 0.768422 H\n0.849513 0.108306 0.953126 H\n0.349513 0.391694 0.546874 H\n0.150487 0.608306 0.046874 H\n0.650487 0.891694 0.453126 H\n0.150487 0.891694 0.046874 H\n0.650487 0.608306 0.453126 H\n0.849513 0.391694 0.953126 H\n0.349513 0.108306 0.546874 H\n0.767714 0.250000 0.586678 C\n0.267714 0.250000 0.913322 C\n0.232286 0.750000 0.413322 C\n0.732286 0.750000 0.086678 C\n0.594769 0.250000 0.203941 C\n0.094769 0.250000 0.296059 C\n0.405231 0.750000 0.796059 C\n0.905231 0.750000 0.703941 C\n0.816620 0.250000 0.424309 S\n0.316620 0.250000 0.075691 S\n0.183380 0.750000 0.575691 S\n0.683380 0.750000 0.924309 S\n0.543883 0.250000 0.364639 S\n0.043883 0.250000 0.135361 S\n0.456117 0.750000 0.635361 S\n0.956117 0.750000 0.864639 S\n0.729170 0.250000 0.701100 N\n0.229170 0.250000 0.798900 N\n0.270830 0.750000 0.298900 N\n0.770830 0.750000 0.201100 N\n0.631615 0.250000 0.088271 N\n0.131615 0.250000 0.411729 N\n0.368385 0.750000 0.911729 N\n0.868385 0.750000 0.588271 N\n0.545765 0.250000 0.793048 O\n0.045765 0.250000 0.706952 O\n0.454235 0.750000 0.206952 O\n0.954235 0.750000 0.293048 O\n0.818854 0.250000 0.994460 O\n0.318854 0.250000 0.505540 O\n0.181146 0.750000 0.005540 O\n0.681146 0.750000 0.494460 O\n",
"nsites": 52,
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"elements": [
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"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O-S",
"density": 1.8988565966547202,
"density_atomic": 0.06890536068595904,
"volume": 754.6582658059597,
"volume_molar": 8.739727504578816,
"formula_full": "Cu4 H16 C8 S8 N8 O8",
"formula_reduced": "CuH4C2S2(NO)2",
"formula_anonymous": "AB2C2D2E2F4",
"energy": -309.87151467,
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"updated_at": "2021-11-28T01:36:13.055000Z",
"spacegroup": 62
},
{
"id": "mp-1198593",
"created_at": "2022-09-04T14:43:10.263560Z",
"structure_string": "Pu2 U2 P8 H8 C4 O32\n1.0\n20.338540 0.000000 0.000000\n0.000000 5.622130 0.000000\n0.000000 1.247962 7.104558\nPu U P H C O\n2 2 8 8 4 32\ndirect\n0.250000 0.683967 0.847135 Pu\n0.750000 0.316033 0.152865 Pu\n0.500000 0.500000 0.500000 U\n0.000000 0.500000 0.500000 U\n0.378362 0.904825 0.180873 P\n0.878362 0.095175 0.819127 P\n0.621638 0.095175 0.819127 P\n0.121638 0.904825 0.180873 P\n0.364877 0.196655 0.784404 P\n0.864877 0.803345 0.215596 P\n0.635123 0.803345 0.215596 P\n0.135123 0.196655 0.784404 P\n0.451492 0.950793 0.913924 H\n0.951492 0.049207 0.086076 H\n0.548508 0.049207 0.086076 H\n0.048508 0.950793 0.913924 H\n0.447743 0.220025 0.017032 H\n0.947743 0.779975 0.982968 H\n0.552257 0.779975 0.982968 H\n0.052257 0.220025 0.017032 H\n0.418819 0.073326 0.974358 C\n0.918819 0.926674 0.025642 C\n0.581181 0.926674 0.025642 C\n0.081181 0.073326 0.974358 C\n0.318569 0.994521 0.747006 O\n0.818569 0.005479 0.252994 O\n0.681431 0.005479 0.252994 O\n0.181431 0.994521 0.747006 O\n0.489280 0.688719 0.677508 O\n0.989280 0.311281 0.322492 O\n0.510720 0.311281 0.322492 O\n0.010720 0.688719 0.677508 O\n0.431472 0.743163 0.288483 O\n0.931472 0.256837 0.711517 O\n0.568528 0.256837 0.711517 O\n0.068528 0.743163 0.288483 O\n0.250000 0.685097 0.597040 O\n0.750000 0.314903 0.402960 O\n0.250000 0.465836 0.133999 O\n0.750000 0.534164 0.866001 O\n0.321339 0.764069 0.104842 O\n0.821339 0.235931 0.895158 O\n0.678661 0.235931 0.895158 O\n0.178661 0.764069 0.104842 O\n0.345748 0.074358 0.297754 O\n0.845748 0.925642 0.702246 O\n0.654252 0.925642 0.702246 O\n0.154252 0.074358 0.297754 O\n0.408365 0.290622 0.614837 O\n0.908365 0.709378 0.385163 O\n0.591635 0.709378 0.385163 O\n0.091635 0.290622 0.614837 O\n0.325023 0.404838 0.847974 O\n0.825023 0.595162 0.152026 O\n0.674977 0.595162 0.152026 O\n0.174977 0.404838 0.847974 O\n",
"nsites": 56,
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"elements": [
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],
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"density": 3.638275045379229,
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"volume": 812.3771915050474,
"volume_molar": 8.736160352601557,
"formula_full": "Pu2 U2 P8 H8 C4 O32",
"formula_reduced": "PuUP4H4(CO8)2",
"formula_anonymous": "ABC2D4E4F16",
"energy": -423.09245233,
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"updated_at": "2021-11-28T01:36:04.972000Z",
"spacegroup": 11
},
{
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"updated_at": "2021-11-28T01:38:01.489000Z",
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},
{
"id": "mp-1201870",
"created_at": "2022-09-04T14:45:57.712565Z",
"structure_string": "Be2 H96 C40 I12 N16 O8\n1.0\n-9.189447 -6.088693 3.836609\n9.189447 -6.088693 -3.836609\n9.531663 6.088693 15.997010\nBe H C I N O\n2 96 40 12 16 8\ndirect\n0.756010 0.006010 0.750000 Be\n0.243990 0.993990 0.250000 Be\n0.726878 0.771642 0.692629 H\n0.579013 0.034249 0.807371 H\n0.273122 0.228358 0.307371 H\n0.420987 0.965751 0.192629 H\n0.648552 0.669269 0.750142 H\n0.419128 0.898410 0.749858 H\n0.351448 0.330731 0.249858 H\n0.580872 0.101590 0.250142 H\n0.629481 0.597156 0.662725 H\n0.434431 0.966756 0.837275 H\n0.370519 0.402844 0.337275 H\n0.565569 0.033244 0.162725 H\n0.302243 0.591101 0.643810 H\n0.447290 0.658433 0.856190 H\n0.697757 0.408899 0.356190 H\n0.552710 0.341567 0.143810 H\n0.362915 0.493466 0.608304 H\n0.385161 0.754610 0.891696 H\n0.637085 0.506534 0.391696 H\n0.614839 0.245390 0.108304 H\n0.402954 0.535100 0.703803 H\n0.331297 0.699151 0.796197 H\n0.597046 0.464900 0.296197 H\n0.668703 0.300849 0.203803 H\n0.356256 0.618486 0.528048 H\n0.590438 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0.306792 H\n0.231876 0.499867 0.193208 H\n0.057272 0.992168 0.830914 H\n0.661255 0.226359 0.669086 H\n0.942728 0.007832 0.169086 H\n0.338745 0.773641 0.330914 H\n0.073916 0.873666 0.778385 H\n0.595282 0.295531 0.721615 H\n0.926084 0.126334 0.221615 H\n0.404718 0.704469 0.278385 H\n0.221975 0.024370 0.828645 H\n0.695725 0.393330 0.671355 H\n0.778025 0.975630 0.171355 H\n0.304275 0.606670 0.328645 H\n0.208940 0.280405 0.715647 H\n0.064758 0.493293 0.784353 H\n0.791060 0.719595 0.284353 H\n0.935242 0.506707 0.215647 H\n0.147942 0.252451 0.618590 H\n0.133861 0.529352 0.881410 H\n0.852058 0.747549 0.381410 H\n0.866139 0.470648 0.118590 H\n0.109477 0.351316 0.670598 H\n0.180717 0.438879 0.829402 H\n0.890523 0.648684 0.329402 H\n0.819283 0.561121 0.170598 H\n0.783669 0.055436 0.617135 H\n0.938301 0.166535 0.882865 H\n0.216331 0.944564 0.382865 H\n0.061699 0.833465 0.117135 H\n0.864164 0.232021 0.637425 H\n0.094596 0.226738 0.862575 H\n0.135836 0.767979 0.362575 H\n0.905404 0.773262 0.137425 H\n0.881351 0.150930 0.564693 H\n0.086237 0.316658 0.935307 H\n0.118649 0.849070 0.435307 H\n0.913763 0.683342 0.064693 H\n0.637481 0.683096 0.693895 C\n0.489201 0.943587 0.806105 C\n0.362519 0.316904 0.306105 C\n0.510799 0.056413 0.193895 C\n0.387846 0.571351 0.652912 C\n0.418440 0.734934 0.847088 C\n0.612154 0.428649 0.347088 C\n0.581560 0.265066 0.152912 C\n0.319437 0.688874 0.530716 C\n0.658158 0.788721 0.969284 C\n0.680563 0.311126 0.469284 C\n0.341842 0.211279 0.030716 C\n0.394670 0.913828 0.585791 C\n0.828037 0.808879 0.914209 C\n0.605330 0.086172 0.414209 C\n0.171963 0.191121 0.085791 C\n0.187484 0.052850 0.695011 C\n0.857839 0.492473 0.804989 C\n0.812516 0.947150 0.304989 C\n0.142161 0.507527 0.195011 C\n0.112566 0.979229 0.797147 C\n0.682082 0.315419 0.702853 C\n0.887434 0.020771 0.202853 C\n0.317918 0.684581 0.297147 C\n0.123303 0.264101 0.668033 C\n0.096069 0.455270 0.831967 C\n0.876697 0.735899 0.331967 C\n0.903931 0.544730 0.168033 C\n0.873701 0.146853 0.619386 C\n0.027467 0.254315 0.880614 C\n0.126299 0.853147 0.380614 C\n0.972533 0.745685 0.119386 C\n0.519260 0.805440 0.644798 C\n0.660642 0.874463 0.855202 C\n0.480740 0.194560 0.355202 C\n0.339358 0.125537 0.144798 C\n0.990460 0.066464 0.713130 C\n0.853333 0.277330 0.786870 C\n0.009540 0.933536 0.286870 C\n0.146667 0.722670 0.213130 C\n0.656445 0.782080 0.474525 I\n0.807556 0.181921 0.025475 I\n0.343555 0.217920 0.525475 I\n0.192444 0.818079 0.974525 I\n0.855344 0.710359 0.559093 I\n0.651265 0.296251 0.940907 I\n0.144656 0.289641 0.440907 I\n0.348735 0.703749 0.059093 I\n0.050399 0.629883 0.645791 I\n0.484093 0.404608 0.854209 I\n0.949601 0.370117 0.354209 I\n0.515907 0.595392 0.145791 I\n0.514289 0.691509 0.661276 N\n0.530234 0.853014 0.838724 N\n0.485711 0.308491 0.338724 N\n0.469766 0.146986 0.161276 N\n0.410749 0.798116 0.592572 N\n0.705544 0.818177 0.907428 N\n0.589251 0.201884 0.407428 N\n0.294456 0.181823 0.092572 N\n0.097333 0.043126 0.735939 N\n0.807187 0.361394 0.764061 N\n0.902667 0.956874 0.264061 N\n0.192813 0.638606 0.235939 N\n0.996356 0.151904 0.667616 N\n0.984287 0.328740 0.832384 N\n0.003644 0.848096 0.332384 N\n0.015713 0.671260 0.167616 N\n0.621907 0.919369 0.677086 O\n0.742283 0.944821 0.822914 O\n0.378093 0.080631 0.322914 O\n0.257717 0.055179 0.177086 O\n0.888578 0.007002 0.735486 O\n0.771516 0.153092 0.764514 O\n0.111422 0.992998 0.264514 O\n0.228484 0.846908 0.235486 O\n",
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"elements": [
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],
"chemical_system": "Be-C-H-I-N-O",
"density": 1.8349038783584835,
"density_atomic": 0.07783707604547282,
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"volume_molar": 7.736853779658724,
"formula_full": "Be2 H96 C40 I12 N16 O8",
"formula_reduced": "BeH48C20I6(N2O)4",
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"energy": -946.32412577,
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"updated_at": "2021-11-28T01:37:10.200000Z",
"spacegroup": 15
},
{
"id": "mp-768938",
"created_at": "2022-09-04T14:42:15.619794Z",
"structure_string": "Na5 Li1 Fe2 P2 C2 O14\n1.0\n0.062097 5.218053 0.006979\n0.032907 0.008631 6.637672\n8.957899 0.064305 0.045230\nNa Li Fe P C O\n5 1 2 2 2 14\ndirect\n0.762713 0.237196 0.082960 Na\n0.250792 0.499591 0.260729 Na\n0.749016 0.502898 0.737585 Na\n0.748356 0.996611 0.737328 Na\n0.235404 0.757738 0.918867 Na\n0.228712 0.023854 0.285274 Li\n0.218321 0.248899 0.645343 Fe\n0.783608 0.754819 0.349724 Fe\n0.708899 0.246599 0.411789 P\n0.300476 0.754918 0.580361 P\n0.720361 0.751402 0.058627 C\n0.272258 0.241072 0.946624 C\n0.282449 0.229234 0.091020 O\n0.946176 0.744637 0.118360 O\n0.518062 0.763901 0.145685 O\n0.821895 0.069062 0.317997 O\n0.769691 0.441009 0.319085 O\n0.175963 0.768084 0.425129 O\n0.410915 0.223557 0.428960 O\n0.598021 0.752476 0.561010 O\n0.830132 0.252410 0.567750 O\n0.215808 0.562077 0.669581 O\n0.220377 0.936623 0.681041 O\n0.481335 0.248212 0.864577 O\n0.051780 0.246268 0.879774 O\n0.698478 0.746849 0.914820 O\n",
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"elements": [
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],
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"formula_full": "Na5 Li1 Fe2 P2 C2 O14",
"formula_reduced": "Na5LiFe2P2(CO7)2",
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"updated_at": "2021-11-28T01:35:42.351000Z",
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}
]
}