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{
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"results": [
{
"id": "mp-1235732",
"created_at": "2022-09-04T14:44:24.708744Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.934895 -0.015006 -0.226777\n-0.014066 3.967042 0.251714\n-0.697144 0.776508 13.356527\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.524345 0.481943 0.787390 Ba\n0.652726 0.380939 0.169586 Sr\n0.240135 0.773167 0.303445 Li\n0.427545 0.590452 0.511524 Nd\n0.094965 0.973888 0.989984 Tl\n0.968493 0.043863 0.629484 Cu\n0.870537 0.153501 0.392282 Cu\n0.464541 0.050612 0.618271 O\n0.965187 0.547238 0.622151 O\n0.366459 0.160175 0.379776 O\n0.868822 0.656025 0.386623 O\n0.039865 0.948578 0.828521 O\n0.165123 0.792924 0.160295 O\n0.601256 0.294362 0.996712 O\n",
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"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
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},
{
"id": "mp-1210325",
"created_at": "2022-09-04T14:44:22.858170Z",
"structure_string": "Na8 Zr4 Ti2 Mn2 Si8 O32 F4\n1.0\n7.192017 0.000000 0.000000\n0.000000 5.663980 0.000000\n0.000000 4.145941 18.265541\nNa Zr Ti Mn Si O F\n8 4 2 2 8 32 4\ndirect\n0.653396 0.000000 0.750000 Na\n0.346604 0.000000 0.250000 Na\n0.886366 0.703165 0.929057 Na\n0.113634 0.296835 0.070943 Na\n0.886366 0.296835 0.570943 Na\n0.113634 0.703165 0.429057 Na\n0.889497 0.500000 0.750000 Na\n0.110503 0.500000 0.250000 Na\n0.378419 0.697347 0.924728 Zr\n0.621581 0.302653 0.075272 Zr\n0.378419 0.302653 0.575272 Zr\n0.621581 0.697347 0.424728 Zr\n0.392473 0.500000 0.750000 Ti\n0.607527 0.500000 0.250000 Ti\n0.152877 0.000000 0.750000 Mn\n0.847123 0.000000 0.250000 Mn\n0.658469 0.778934 0.604396 Si\n0.341531 0.221066 0.395604 Si\n0.658469 0.221066 0.895604 Si\n0.341531 0.778934 0.104396 Si\n0.886224 0.778343 0.105327 Si\n0.113776 0.221657 0.894673 Si\n0.886224 0.221657 0.394673 Si\n0.113776 0.778343 0.605327 Si\n0.593155 0.597713 0.550986 O\n0.406845 0.402287 0.449014 O\n0.593155 0.402287 0.949014 O\n0.406845 0.597713 0.050986 O\n0.173939 0.943433 0.932717 O\n0.826061 0.056567 0.067283 O\n0.173939 0.056567 0.567283 O\n0.826061 0.943433 0.432717 O\n0.595437 0.940818 0.922734 O\n0.404563 0.059182 0.077266 O\n0.595437 0.059182 0.577266 O\n0.404563 0.940818 0.422734 O\n0.824080 0.580417 0.058823 O\n0.175920 0.419583 0.941177 O\n0.824080 0.419583 0.441177 O\n0.175920 0.580417 0.558823 O\n0.372317 0.731433 0.814135 O\n0.627683 0.268567 0.185865 O\n0.372317 0.268567 0.685865 O\n0.627683 0.731433 0.314135 O\n0.885420 0.764491 0.610390 O\n0.114580 0.235509 0.389610 O\n0.885420 0.235509 0.889610 O\n0.114580 0.764491 0.110390 O\n0.584575 0.676395 0.688474 O\n0.415425 0.323605 0.311526 O\n0.584575 0.323605 0.811526 O\n0.415425 0.676395 0.188474 O\n0.810308 0.712900 0.190390 O\n0.189692 0.287100 0.809610 O\n0.810308 0.287100 0.309610 O\n0.189692 0.712900 0.690390 O\n0.920971 0.804045 0.807100 F\n0.079029 0.195955 0.192900 F\n0.920971 0.195955 0.692900 F\n0.079029 0.804045 0.307100 F\n",
"nsites": 60,
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"elements": [
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"Zr",
"Ti",
"Mn",
"Si",
"O",
"F"
],
"chemical_system": "F-Mn-Na-O-Si-Ti-Zr",
"density": 3.4973254268182474,
"density_atomic": 0.0806392154867706,
"volume": 744.054857649792,
"volume_molar": 7.468005143214683,
"formula_full": "Na8 Zr4 Ti2 Mn2 Si8 O32 F4",
"formula_reduced": "Na4Zr2TiMnSi4(O8F)2",
"formula_anonymous": "ABC2D2E4F4G16",
"energy": -479.59672292,
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"updated_at": "2021-11-28T01:36:41.340000Z",
"spacegroup": 13
},
{
"id": "mp-1212071",
"created_at": "2022-09-04T14:44:22.873431Z",
"structure_string": "K8 U4 C8 Se4 S4 N4 O32\n1.0\n0.000000 -7.304822 0.000000\n-11.773836 0.000000 0.757036\n-0.001988 0.000000 -14.534947\nK U C Se S N O\n8 4 8 4 4 4 32\ndirect\n0.848824 0.544297 0.645571 K\n0.151176 0.455703 0.354429 K\n0.348824 0.455703 0.854429 K\n0.651176 0.544297 0.145571 K\n0.568421 0.836684 0.862009 K\n0.431579 0.163316 0.137991 K\n0.068421 0.163316 0.637991 K\n0.931579 0.836684 0.362009 K\n0.852863 0.250705 0.959629 U\n0.147137 0.749295 0.040371 U\n0.352863 0.749295 0.540371 U\n0.647137 0.250705 0.459629 U\n0.953048 0.852183 0.643292 C\n0.046952 0.147817 0.356708 C\n0.453048 0.147817 0.856708 C\n0.546952 0.852183 0.143292 C\n0.912177 0.974217 0.979252 C\n0.087823 0.025783 0.020748 C\n0.412177 0.025783 0.520748 C\n0.587823 0.974217 0.479252 C\n0.826528 0.553844 0.900337 Se\n0.173472 0.446156 0.099663 Se\n0.326528 0.446156 0.599663 Se\n0.673472 0.553844 0.400337 Se\n0.828180 0.945044 0.699508 S\n0.171820 0.054956 0.300492 S\n0.328180 0.054956 0.800492 S\n0.671820 0.945044 0.199508 S\n0.546682 0.215621 0.899337 N\n0.453318 0.784379 0.100663 N\n0.046682 0.784379 0.600663 N\n0.953318 0.215621 0.399337 N\n0.446948 0.761248 0.655608 O\n0.553052 0.238752 0.344392 O\n0.946948 0.238752 0.844392 O\n0.053052 0.761248 0.155608 O\n0.655525 0.618762 0.851000 O\n0.344475 0.381238 0.149000 O\n0.155525 0.381238 0.649000 O\n0.844475 0.618762 0.351000 O\n0.241552 0.739676 0.924356 O\n0.758448 0.260324 0.075644 O\n0.741552 0.260324 0.575644 O\n0.258448 0.739676 0.424356 O\n0.734293 0.435062 0.943421 O\n0.265707 0.564938 0.056579 O\n0.234293 0.564938 0.556579 O\n0.765707 0.435062 0.443421 O\n0.897985 0.867225 0.975914 O\n0.102015 0.132775 0.024086 O\n0.397985 0.132775 0.524086 O\n0.602015 0.867225 0.475914 O\n0.896266 0.630436 0.997294 O\n0.103734 0.369564 0.002706 O\n0.396266 0.369564 0.502706 O\n0.603734 0.630436 0.497294 O\n0.294645 0.956643 0.548932 O\n0.705355 0.043357 0.451068 O\n0.794645 0.043357 0.951068 O\n0.205355 0.956643 0.048932 O\n0.995789 0.523674 0.827989 O\n0.004211 0.476326 0.172011 O\n0.495789 0.476326 0.672011 O\n0.504211 0.523674 0.327989 O\n",
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"volume": 1250.1003929677415,
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"formula_full": "K8 U4 C8 Se4 S4 N4 O32",
"formula_reduced": "K2UC2SeSNO8",
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},
{
"id": "mp-1204771",
"created_at": "2022-09-04T14:43:09.519986Z",
"structure_string": "H26 Ru2 C10 S2 N4 Cl6 O6\n1.0\n8.011983 0.000000 0.000000\n-0.614911 10.067461 0.000000\n-3.678960 -0.770732 9.735813\nH Ru C S N Cl O\n26 2 10 2 4 6 6\ndirect\n0.179333 0.871543 0.619642 H\n0.820667 0.128457 0.380358 H\n0.179702 0.771568 0.759074 H\n0.820298 0.228432 0.240926 H\n0.062339 0.705119 0.584641 H\n0.937661 0.294881 0.415359 H\n0.879065 0.065564 0.767930 H\n0.120935 0.934436 0.232070 H\n0.068755 0.982344 0.868248 H\n0.931245 0.017656 0.131752 H\n0.079733 0.071160 0.723667 H\n0.920267 0.928840 0.276333 H\n0.704649 0.451685 0.833480 H\n0.295351 0.548315 0.166520 H\n0.643894 0.260521 0.895036 H\n0.356106 0.739479 0.104964 H\n0.460530 0.241554 0.954464 H\n0.539470 0.758446 0.045536 H\n0.430416 0.190091 0.780194 H\n0.569584 0.809909 0.219806 H\n0.182070 0.376231 0.692828 H\n0.817930 0.623769 0.307172 H\n0.216322 0.382034 0.872386 H\n0.783678 0.617966 0.127614 H\n0.251592 0.530890 0.794592 H\n0.748408 0.469110 0.205408 H\n0.709229 0.729847 0.711975 Ru\n0.290771 0.270153 0.288025 Ru\n0.569994 0.485421 0.810108 C\n0.430006 0.514579 0.189892 C\n0.104131 0.795778 0.654440 C\n0.895869 0.204222 0.345560 C\n0.993799 0.013008 0.765929 C\n0.006201 0.986992 0.234071 C\n0.499118 0.264618 0.866466 C\n0.500882 0.735382 0.133534 C\n0.263779 0.423598 0.794926 C\n0.736221 0.576402 0.205074 C\n0.903661 0.869371 0.648009 S\n0.096339 0.130629 0.351991 S\n0.534720 0.758274 0.559896 N\n0.465280 0.241726 0.440104 N\n0.450639 0.397520 0.826647 N\n0.549361 0.602480 0.173353 N\n0.790683 0.540385 0.604159 Cl\n0.209317 0.459615 0.395841 Cl\n0.628109 0.909242 0.835658 Cl\n0.371891 0.090758 0.164342 Cl\n0.947510 0.701046 0.914713 Cl\n0.052490 0.298954 0.085287 Cl\n0.818139 0.913735 0.508872 O\n0.181861 0.086265 0.491128 O\n0.533105 0.601218 0.772347 O\n0.466895 0.398782 0.227653 O\n0.423915 0.782869 0.459038 O\n0.576085 0.217131 0.540962 O\n",
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{
"id": "mp-560581",
"created_at": "2022-09-04T14:43:45.342487Z",
"structure_string": "Li4 Be4 H32 C4 N4 O4 F16\n1.0\n4.920411 0.000000 0.000000\n0.000000 10.132170 0.000000\n0.000000 2.313224 12.466353\nLi Be H C N O F\n4 4 32 4 4 4 16\ndirect\n0.315140 0.853098 0.495860 Li\n0.684860 0.146902 0.504140 Li\n0.815140 0.646902 0.504140 Li\n0.184860 0.353098 0.495860 Li\n0.192631 0.126919 0.368138 Be\n0.692631 0.373081 0.631862 Be\n0.807369 0.873081 0.631862 Be\n0.307369 0.626919 0.368138 Be\n0.756246 0.923820 0.099875 H\n0.935590 0.051767 0.151585 H\n0.243754 0.076180 0.900125 H\n0.385252 0.168334 0.717386 H\n0.572264 0.043761 0.159713 H\n0.956016 0.838841 0.276211 H\n0.778260 0.954703 0.328838 H\n0.900241 0.249485 0.986338 H\n0.427736 0.956239 0.840287 H\n0.885252 0.331666 0.282614 H\n0.456016 0.661159 0.723789 H\n0.278260 0.545297 0.671162 H\n0.736659 0.257578 0.876766 H\n0.256246 0.576180 0.900125 H\n0.543984 0.338841 0.276211 H\n0.564410 0.551767 0.151585 H\n0.263341 0.742422 0.123234 H\n0.927736 0.543761 0.159713 H\n0.114748 0.668334 0.717386 H\n0.599759 0.749485 0.986338 H\n0.743754 0.423820 0.099875 H\n0.435590 0.448233 0.848415 H\n0.236659 0.242422 0.123234 H\n0.043984 0.161159 0.723789 H\n0.221740 0.045297 0.671162 H\n0.721740 0.454703 0.328838 H\n0.064410 0.948233 0.848415 H\n0.400241 0.250515 0.013662 H\n0.763341 0.757578 0.876766 H\n0.099759 0.750515 0.013662 H\n0.614748 0.831666 0.282614 H\n0.072264 0.456239 0.840287 H\n0.759324 0.984961 0.162619 C\n0.240676 0.015039 0.837381 C\n0.740676 0.484961 0.162619 C\n0.259324 0.515039 0.837381 C\n0.721265 0.396156 0.269766 N\n0.278735 0.603844 0.730234 N\n0.778735 0.896156 0.269766 N\n0.221265 0.103844 0.730234 N\n0.714730 0.250222 0.954827 O\n0.285270 0.749778 0.045173 O\n0.785270 0.750222 0.954827 O\n0.214730 0.249778 0.045173 O\n0.693822 0.015482 0.629547 F\n0.743351 0.769974 0.737871 F\n0.256649 0.230026 0.262129 F\n0.683211 0.813002 0.535337 F\n0.756649 0.269974 0.737871 F\n0.624506 0.617941 0.381682 F\n0.183211 0.686998 0.464663 F\n0.875494 0.117941 0.381682 F\n0.306178 0.984518 0.370453 F\n0.375494 0.382059 0.618318 F\n0.124506 0.882059 0.618318 F\n0.243351 0.730026 0.262129 F\n0.316789 0.186998 0.464663 F\n0.806178 0.515482 0.629547 F\n0.816789 0.313002 0.535337 F\n0.193822 0.484518 0.370453 F\n",
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"formula_full": "Li4 Be4 H32 C4 N4 O4 F16",
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"spacegroup": 14
},
{
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{
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{
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{
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"elements": [
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],
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"formula_full": "Na4 Cu4 P4 H32 C8 S4 O32",
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"updated_at": "2021-11-28T01:36:08.142000Z",
"spacegroup": 14
},
{
"id": "mp-1203926",
"created_at": "2022-09-04T14:43:15.720117Z",
"structure_string": "H26 Ru2 C12 S2 N8 O16 F18\n1.0\n14.076307 4.823498 0.000000\n-14.076307 4.823498 0.000000\n0.000000 1.688395 6.966253\nH Ru C S N O F\n26 2 12 2 8 16 18\ndirect\n0.025077 0.251234 0.642133 H\n0.251234 0.025077 0.142133 H\n0.382978 0.699411 0.358600 H\n0.699411 0.382978 0.858600 H\n0.323338 0.703665 0.560320 H\n0.703665 0.323338 0.060320 H\n0.261863 0.552226 0.542896 H\n0.552226 0.261863 0.042896 H\n0.277721 0.471894 0.816985 H\n0.471894 0.277721 0.316985 H\n0.377181 0.576570 0.973913 H\n0.576570 0.377181 0.473913 H\n0.421946 0.522652 0.849143 H\n0.522652 0.421946 0.349143 H\n0.803287 0.920733 0.695825 H\n0.920733 0.803287 0.195825 H\n0.672775 0.788237 0.891699 H\n0.788237 0.672775 0.391699 H\n0.734403 0.942695 0.842834 H\n0.942695 0.734403 0.342834 H\n0.656021 0.012248 0.463043 H\n0.012248 0.656021 0.963043 H\n0.674967 0.957711 0.288573 H\n0.957711 0.674967 0.788573 H\n0.791699 0.045116 0.435016 H\n0.045116 0.791699 0.935016 H\n0.534610 0.759898 0.626628 Ru\n0.759898 0.534610 0.126628 Ru\n0.449702 0.912950 0.018924 C\n0.912950 0.449702 0.518924 C\n0.977392 0.353646 0.035439 C\n0.353646 0.977392 0.535439 C\n0.101305 0.177056 0.269452 C\n0.177056 0.101305 0.769452 C\n0.467673 0.828146 0.960465 C\n0.828146 0.467673 0.460465 C\n0.940800 0.255056 0.899241 C\n0.255056 0.940800 0.399241 C\n0.124345 0.269005 0.403646 C\n0.269005 0.124345 0.903646 C\n0.589294 0.697208 0.444108 S\n0.697208 0.589294 0.944108 S\n0.354221 0.667352 0.506689 N\n0.667352 0.354221 0.006689 N\n0.384040 0.557487 0.842011 N\n0.557487 0.384040 0.342011 N\n0.705949 0.863861 0.782397 N\n0.863861 0.705949 0.282397 N\n0.681769 0.968041 0.428197 N\n0.968041 0.681769 0.928197 N\n0.556011 0.575441 0.506745 O\n0.575441 0.556011 0.006745 O\n0.674719 0.781424 0.245647 O\n0.781424 0.674719 0.745647 O\n0.493601 0.844406 0.778457 O\n0.844406 0.493601 0.278457 O\n0.452065 0.753458 0.089656 O\n0.753458 0.452065 0.589656 O\n0.812793 0.119444 0.938171 O\n0.119444 0.812793 0.438171 O\n0.053491 0.329145 0.761923 O\n0.329145 0.053491 0.261923 O\n0.244121 0.405287 0.372562 O\n0.405287 0.244121 0.872562 O\n0.003449 0.183669 0.537503 O\n0.183669 0.003449 0.037503 O\n0.481089 0.946162 0.194300 F\n0.946162 0.481089 0.694300 F\n0.539616 0.043394 0.891249 F\n0.043394 0.539616 0.391249 F\n0.303924 0.823597 0.032560 F\n0.823597 0.303924 0.532560 F\n0.099535 0.502885 0.952296 F\n0.502885 0.099535 0.452296 F\n0.859733 0.315733 0.094257 F\n0.315733 0.859733 0.594257 F\n0.007629 0.333325 0.197062 F\n0.333325 0.007629 0.697062 F\n0.038847 0.165074 0.125586 F\n0.165074 0.038847 0.625586 F\n0.233806 0.245448 0.186842 F\n0.245448 0.233806 0.686842 F\n0.007815 0.034633 0.363338 F\n0.034633 0.007815 0.863338 F\n",
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"elements": [
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"formula_full": "H26 Ru2 C12 S2 N8 O16 F18",
"formula_reduced": "H13RuC6SN4O8F9",
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},
{
"id": "mp-572601",
"created_at": "2022-09-04T14:43:14.901478Z",
"structure_string": "Sb4 P4 C12 S12 N12 Cl12 O4\n1.0\n-7.256627 7.256627 7.256627\n7.256627 -7.256627 7.256627\n7.256627 7.256627 -7.256627\nSb P C S N Cl O\n4 4 12 12 12 12 4\ndirect\n0.214170 0.000000 0.000000 Sb\n0.000000 0.000000 0.214170 Sb\n0.785830 0.785830 0.785830 Sb\n0.000000 0.214170 0.000000 Sb\n0.653565 0.000000 0.000000 P\n0.000000 0.653565 0.000000 P\n0.346435 0.346435 0.346435 P\n0.000000 0.000000 0.653565 P\n0.489994 0.000000 0.781542 C\n0.510006 0.510006 0.291548 C\n0.510006 0.291548 0.510006 C\n0.781542 0.489994 0.000000 C\n0.000000 0.489994 0.781542 C\n0.000000 0.781542 0.489994 C\n0.781542 0.000000 0.489994 C\n0.489994 0.781542 0.000000 C\n0.218458 0.708452 0.218458 C\n0.291548 0.510006 0.510006 C\n0.708452 0.218458 0.218458 C\n0.218458 0.218458 0.708452 C\n0.000000 0.400814 0.661107 S\n0.260293 0.599186 0.599186 S\n0.599186 0.260293 0.599186 S\n0.338893 0.338893 0.739707 S\n0.661107 0.400814 0.000000 S\n0.400814 0.000000 0.661107 S\n0.739707 0.338893 0.338893 S\n0.661107 0.000000 0.400814 S\n0.400814 0.661107 0.000000 S\n0.000000 0.661107 0.400814 S\n0.599186 0.599186 0.260293 S\n0.338893 0.739707 0.338893 S\n0.559820 0.874981 0.000000 N\n0.559820 0.000000 0.874981 N\n0.440180 0.440180 0.315160 N\n0.315160 0.440180 0.440180 N\n0.874981 0.559820 0.000000 N\n0.000000 0.559820 0.874981 N\n0.684840 0.125019 0.125019 N\n0.440180 0.315160 0.440180 N\n0.125019 0.684840 0.125019 N\n0.874981 0.000000 0.559820 N\n0.125019 0.125019 0.684840 N\n0.000000 0.874981 0.559820 N\n0.827915 0.198603 0.827915 Cl\n0.000000 0.172085 0.370687 Cl\n0.198603 0.827915 0.827915 Cl\n0.172085 0.000000 0.370687 Cl\n0.629313 0.801397 0.629313 Cl\n0.370687 0.000000 0.172085 Cl\n0.629313 0.629313 0.801397 Cl\n0.801397 0.629313 0.629313 Cl\n0.370687 0.172085 0.000000 Cl\n0.000000 0.370687 0.172085 Cl\n0.172085 0.370687 0.000000 Cl\n0.827915 0.827915 0.198603 Cl\n0.000000 0.000000 0.771977 O\n0.000000 0.771977 0.000000 O\n0.228023 0.228023 0.228023 O\n0.771977 0.000000 0.000000 O\n",
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"elements": [
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],
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"density": 1.9526264177048713,
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"volume": 1528.4963022043783,
"volume_molar": 15.34136647169044,
"formula_full": "Sb4 P4 C12 S12 N12 Cl12 O4",
"formula_reduced": "SbPC3S3N3Cl3O",
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"energy": -378.66018766,
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"updated_at": "2021-11-28T01:36:12.296000Z",
"spacegroup": 217
}
]
}