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{
"id": "mp-707323",
"created_at": "2022-09-04T14:40:07.725624Z",
"structure_string": "La2 H32 C4 N22 O34\n1.0\n4.596440 5.578169 0.000000\n-4.596440 5.578169 0.000000\n0.000000 1.611763 20.837733\nLa H C N O\n2 32 4 22 34\ndirect\n0.638624 0.361376 0.750000 La\n0.361376 0.638624 0.250000 La\n0.467989 0.992119 0.782270 H\n0.007881 0.532011 0.717730 H\n0.532011 0.007881 0.217730 H\n0.992119 0.467989 0.282270 H\n0.281272 0.145999 0.777458 H\n0.854001 0.718728 0.722542 H\n0.718728 0.854001 0.222542 H\n0.145999 0.281272 0.277458 H\n0.104337 0.319790 0.413439 H\n0.680210 0.895663 0.086561 H\n0.895663 0.680210 0.586561 H\n0.319790 0.104337 0.913439 H\n0.959833 0.283343 0.480431 H\n0.716657 0.040167 0.019569 H\n0.040167 0.716657 0.519569 H\n0.283343 0.959833 0.980431 H\n0.531118 0.205498 0.497995 H\n0.794502 0.468882 0.002005 H\n0.468882 0.794502 0.502005 H\n0.205498 0.531118 0.997995 H\n0.437079 0.272739 0.423067 H\n0.727261 0.562921 0.076933 H\n0.562921 0.727261 0.576933 H\n0.272739 0.437079 0.923067 H\n0.332963 0.169563 0.587636 H\n0.830437 0.667037 0.912364 H\n0.667037 0.830437 0.412364 H\n0.169563 0.332963 0.087636 H\n0.087671 0.209050 0.581567 H\n0.790950 0.912329 0.918433 H\n0.912329 0.790950 0.418433 H\n0.209050 0.087671 0.081567 H\n0.242539 0.238641 0.497011 C\n0.761359 0.757461 0.002989 C\n0.757461 0.761359 0.502989 C\n0.238641 0.242539 0.997011 C\n0.091516 0.287994 0.461152 N\n0.712006 0.908484 0.038848 N\n0.908484 0.712006 0.538848 N\n0.287994 0.091516 0.961152 N\n0.415802 0.232976 0.470250 N\n0.767024 0.584198 0.029750 N\n0.584198 0.767024 0.529750 N\n0.232976 0.415802 0.970250 N\n0.218927 0.193569 0.559603 N\n0.806431 0.781073 0.940397 N\n0.781073 0.806431 0.440397 N\n0.193569 0.218927 0.059603 N\n0.981205 0.018795 0.750000 N\n0.018795 0.981205 0.250000 N\n0.339544 0.594888 0.660063 N\n0.405112 0.660456 0.839937 N\n0.660456 0.405112 0.339937 N\n0.594888 0.339544 0.160063 N\n0.721050 0.228833 0.604836 N\n0.771167 0.278950 0.895164 N\n0.278950 0.771167 0.395164 N\n0.228833 0.721050 0.104836 N\n0.814401 0.998535 0.737182 O\n0.001465 0.185599 0.762818 O\n0.185599 0.001465 0.262818 O\n0.998535 0.814401 0.237182 O\n0.115444 0.884556 0.750000 O\n0.884556 0.115444 0.250000 O\n0.514844 0.611043 0.658245 O\n0.388957 0.485156 0.841755 O\n0.485156 0.388957 0.341755 O\n0.611043 0.514844 0.158245 O\n0.287085 0.485554 0.705040 O\n0.514446 0.712915 0.794960 O\n0.712915 0.514446 0.294960 O\n0.485554 0.287085 0.205040 O\n0.231491 0.680102 0.619930 O\n0.319898 0.768509 0.880070 O\n0.768509 0.319898 0.380070 O\n0.680102 0.231491 0.119930 O\n0.844619 0.288775 0.634811 O\n0.711225 0.155381 0.865189 O\n0.155381 0.711225 0.365189 O\n0.288775 0.844619 0.134811 O\n0.568351 0.208469 0.635597 O\n0.791531 0.431649 0.864403 O\n0.431649 0.791531 0.364403 O\n0.208469 0.568351 0.135597 O\n0.750347 0.192045 0.546626 O\n0.807955 0.249653 0.953374 O\n0.249653 0.807955 0.453374 O\n0.192045 0.750347 0.046626 O\n0.419006 0.128811 0.780182 O\n0.871189 0.580994 0.719818 O\n0.580994 0.871189 0.219818 O\n0.128811 0.419006 0.280182 O\n",
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"elements": [
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"H",
"C",
"N",
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],
"chemical_system": "C-H-La-N-O",
"density": 1.8807237702643762,
"density_atomic": 0.08796990556243087,
"volume": 1068.5472423667622,
"volume_molar": 6.84568287472604,
"formula_full": "La2 H32 C4 N22 O34",
"formula_reduced": "LaH16C2N11O17",
"formula_anonymous": "AB2C11D16E17",
"energy": -593.44412416,
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"updated_at": "2021-11-28T01:34:55.595000Z",
"spacegroup": 15
},
{
"id": "mp-531717",
"created_at": "2022-09-04T14:40:07.727699Z",
"structure_string": "La15 Mn15 O48\n1.0\n7.866896 0.000000 0.000000\n-3.776664 8.716829 0.000000\n-3.898184 -1.884953 14.089713\nLa Mn O\n15 15 48\ndirect\n0.056313 0.712275 0.942969 La\n0.182861 0.066309 0.818919 La\n0.303351 0.436237 0.683634 La\n0.576634 0.700062 0.940603 La\n0.701327 0.060977 0.818633 La\n0.438988 0.822703 0.557473 La\n0.803801 0.430176 0.680866 La\n0.941697 0.815995 0.559733 La\n0.687252 0.554521 0.314766 La\n0.816292 0.935810 0.182149 La\n0.061587 0.184524 0.437780 La\n0.191014 0.563292 0.312870 La\n0.946326 0.291541 0.061021 La\n0.305436 0.945058 0.188322 La\n0.422506 0.296132 0.063887 La\n0.126851 0.381694 0.875110 Mn\n0.249286 0.749914 0.750480 Mn\n0.625617 0.376009 0.874627 Mn\n0.375696 0.124901 0.625774 Mn\n0.500906 0.498494 0.499466 Mn\n0.744392 0.746818 0.746910 Mn\n0.872584 0.125312 0.623144 Mn\n0.624710 0.879776 0.372783 Mn\n0.749938 0.248463 0.251264 Mn\n0.995488 0.496576 0.499227 Mn\n0.128439 0.876357 0.375572 Mn\n0.873499 0.619173 0.125595 Mn\n0.258110 0.251368 0.255113 Mn\n0.373686 0.625039 0.124855 Mn\n0.501052 0.000009 0.999956 Mn\n0.248133 0.580577 0.828995 O\n0.381852 0.362043 0.899361 O\n0.260861 0.014495 0.977879 O\n0.620079 0.203140 0.953418 O\n0.460355 0.224977 0.761208 O\n0.418973 0.897660 0.867622 O\n0.469306 0.335273 0.585507 O\n0.826525 0.847232 0.870879 O\n0.634709 0.118231 0.651383 O\n0.785656 0.530812 0.988756 O\n0.489168 0.757079 0.720467 O\n0.634602 0.545687 0.792661 O\n0.857256 0.952920 0.704172 O\n0.006010 0.741649 0.774398 O\n0.727166 0.967980 0.511043 O\n0.867697 0.388939 0.847708 O\n0.667592 0.649698 0.615021 O\n0.025807 0.189109 0.919148 O\n0.747462 0.074095 0.318670 O\n0.086062 0.603582 0.634554 O\n0.881704 0.865965 0.394340 O\n0.037202 0.273865 0.743400 O\n0.751648 0.522354 0.481785 O\n0.924867 0.306911 0.556895 O\n0.104915 0.700828 0.450478 O\n0.264408 0.505191 0.522058 O\n0.955569 0.718813 0.257422 O\n0.117613 0.131149 0.605083 O\n0.914860 0.399535 0.365156 O\n0.265790 0.920361 0.675758 O\n0.978045 0.813476 0.084303 O\n0.322554 0.362924 0.381887 O\n0.128582 0.610673 0.147804 O\n0.264005 0.005786 0.498879 O\n0.993324 0.258348 0.227395 O\n0.139514 0.044513 0.297512 O\n0.358131 0.454475 0.205086 O\n0.507969 0.249263 0.262906 O\n0.213026 0.473709 0.009468 O\n0.354123 0.862923 0.348225 O\n0.164775 0.149911 0.129992 O\n0.522546 0.672823 0.421111 O\n0.582915 0.099933 0.131507 O\n0.537379 0.773289 0.239929 O\n0.384066 0.797322 0.046210 O\n0.739352 0.985226 0.020854 O\n0.618154 0.634963 0.102363 O\n0.759556 0.417275 0.168340 O\n",
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"elements": [
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"volume": 966.1934346972023,
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"formula_full": "La15 Mn15 O48",
"formula_reduced": "La5Mn5O16",
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"energy": -695.64549727,
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"spacegroup": 1
},
{
"id": "mp-1516728",
"created_at": "2022-09-04T14:40:07.756648Z",
"structure_string": "Sr2 Sm1 Nb1 O6\n1.0\n-0.000000 -4.276520 -4.276520\n4.276520 -0.000000 -4.276520\n4.276520 -4.276520 0.000000\nSr Sm Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sm\n-0.000000 -0.000000 0.000000 Nb\n0.765256 0.234744 0.234744 O\n0.234744 0.765256 0.765256 O\n0.765256 0.234744 0.765256 O\n0.234744 0.765256 0.234744 O\n0.765256 0.765256 0.234744 O\n0.234744 0.234744 0.765256 O\n",
"nsites": 10,
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"formula_full": "Sr2 Sm1 Nb1 O6",
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{
"id": "mp-571437",
"created_at": "2022-09-04T14:40:07.678617Z",
"structure_string": "La40 C40 Cl26\n1.0\n6.949685 0.000443 0.000000\n-1.924386 7.581365 0.000000\n0.000000 0.000000 43.179397\nLa C Cl\n40 40 26\ndirect\n0.392950 0.857089 0.771681 La\n0.362668 0.835696 0.171848 La\n0.891571 0.705609 0.929961 La\n0.873436 0.915941 0.422626 La\n0.118416 0.224189 0.480019 La\n0.885341 0.783527 0.822846 La\n0.373436 0.915941 0.077374 La\n0.107050 0.142911 0.271681 La\n0.123717 0.154844 0.972656 La\n0.637332 0.164304 0.828152 La\n0.137332 0.164304 0.671848 La\n0.124101 0.238190 0.780039 La\n0.623717 0.154844 0.527344 La\n0.114659 0.216473 0.177154 La\n0.376283 0.845156 0.472656 La\n0.391571 0.705609 0.570039 La\n0.607050 0.142911 0.228319 La\n0.381584 0.775811 0.980019 La\n0.608429 0.294391 0.429961 La\n0.881584 0.775811 0.519981 La\n0.892950 0.857089 0.728319 La\n0.385341 0.783527 0.677154 La\n0.600595 0.291502 0.130233 La\n0.399405 0.708498 0.869767 La\n0.626564 0.084059 0.922626 La\n0.127894 0.089989 0.878970 La\n0.899405 0.708498 0.630233 La\n0.872106 0.910011 0.121030 La\n0.875899 0.761810 0.219961 La\n0.614659 0.216473 0.322846 La\n0.372106 0.910011 0.378970 La\n0.100595 0.291502 0.369767 La\n0.624101 0.238190 0.719961 La\n0.126564 0.084059 0.577374 La\n0.876283 0.845156 0.027344 La\n0.627894 0.089989 0.621030 La\n0.618416 0.224189 0.019981 La\n0.108429 0.294391 0.070039 La\n0.862668 0.835696 0.328152 La\n0.375899 0.761810 0.280039 La\n0.719687 0.020368 0.984903 C\n0.712787 0.019744 0.285536 C\n0.217153 0.141377 0.113240 C\n0.761572 0.912429 0.263651 C\n0.219687 0.020368 0.515097 C\n0.269009 0.043041 0.436151 C\n0.267413 0.966819 0.316230 C\n0.217765 0.146374 0.414034 C\n0.780313 0.979632 0.484903 C\n0.238428 0.087571 0.736349 C\n0.235528 0.967783 0.635018 C\n0.782847 0.858623 0.886760 C\n0.738428 0.087571 0.763651 C\n0.282847 0.858623 0.613240 C\n0.720308 0.094029 0.465805 C\n0.287213 0.980256 0.714464 C\n0.261572 0.912429 0.236349 C\n0.289675 0.915827 0.834332 C\n0.717153 0.141377 0.386760 C\n0.735528 0.967783 0.864982 C\n0.769009 0.043041 0.063849 C\n0.282235 0.853626 0.914034 C\n0.779692 0.905971 0.965805 C\n0.232587 0.033181 0.816230 C\n0.220308 0.094029 0.034195 C\n0.782235 0.853626 0.585966 C\n0.280313 0.979632 0.015097 C\n0.732587 0.033181 0.683770 C\n0.710325 0.084173 0.165668 C\n0.279692 0.905971 0.534195 C\n0.212787 0.019744 0.214464 C\n0.210325 0.084173 0.334332 C\n0.264472 0.032217 0.135018 C\n0.730991 0.956959 0.563849 C\n0.764472 0.032217 0.364982 C\n0.787213 0.980256 0.785536 C\n0.717765 0.146374 0.085966 C\n0.789675 0.915827 0.665668 C\n0.230991 0.956959 0.936151 C\n0.767413 0.966819 0.183770 C\n-0.000084 0.476705 0.308289 Cl\n0.976318 0.642311 0.079479 Cl\n1.000084 0.523295 0.691711 Cl\n0.476318 0.642311 0.420521 Cl\n0.477298 0.585305 0.038097 Cl\n0.995973 0.590194 0.769147 Cl\n0.500084 0.523295 0.808289 Cl\n0.023682 0.357689 0.920521 Cl\n0.476368 0.578038 0.342629 Cl\n0.022702 0.414695 0.538097 Cl\n0.000000 0.500000 0.000000 Cl\n0.473843 0.642150 0.117383 Cl\n0.023632 0.421962 0.842629 Cl\n0.526157 0.357850 0.882617 Cl\n0.523682 0.357689 0.579479 Cl\n0.495973 0.590194 0.730853 Cl\n0.522702 0.414695 0.961903 Cl\n0.976368 0.578038 0.157371 Cl\n0.004027 0.409806 0.230853 Cl\n0.499916 0.476705 0.191711 Cl\n0.504027 0.409806 0.269147 Cl\n0.523632 0.421962 0.657371 Cl\n0.026157 0.357850 0.617383 Cl\n0.500000 0.500000 0.500000 Cl\n0.973843 0.642150 0.382617 Cl\n0.977298 0.585305 0.461903 Cl\n",
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"formula_full": "La40 C40 Cl26",
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{
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