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{
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{
"id": "mp-757130",
"created_at": "2022-09-04T14:39:59.289467Z",
"structure_string": "Li12 Cr2 Co2 P4 C4 O28\n1.0\n0.431569 4.981451 6.445955\n-0.431667 -4.982377 6.446582\n8.170211 -4.924792 0.000298\nLi Cr Co P C O\n12 2 2 4 4 28\ndirect\n0.571871 0.677939 0.109934 Li\n0.073136 0.176887 0.112007 Li\n0.928384 0.819468 0.894175 Li\n0.430634 0.321471 0.894085 Li\n0.278862 0.743651 0.271847 Li\n0.779240 0.239872 0.269636 Li\n0.506799 0.971201 0.271600 Li\n0.010124 0.470467 0.269633 Li\n0.987979 0.530245 0.729040 Li\n0.488293 0.031085 0.728030 Li\n0.218945 0.761766 0.728094 Li\n0.719751 0.262028 0.729124 Li\n0.058375 0.191522 0.664144 Cr\n0.558894 0.691278 0.664981 Cr\n0.939234 0.808832 0.334253 Co\n0.440827 0.311157 0.334041 Co\n0.693911 0.556085 0.408998 P\n0.194960 0.055067 0.410668 P\n0.803722 0.946437 0.584550 P\n0.303697 0.446233 0.584617 P\n0.741247 0.009769 0.040157 C\n0.240106 0.508706 0.039920 C\n0.761572 0.488423 0.965098 C\n0.260726 0.989231 0.965511 C\n0.877620 0.870073 0.066200 O\n0.380210 0.372909 0.065819 O\n0.372525 0.877300 0.103485 O\n0.873206 0.376496 0.102940 O\n0.714051 0.041218 0.161225 O\n0.208374 0.535255 0.161104 O\n0.671616 0.077617 0.420441 O\n0.172760 0.578252 0.420369 O\n0.542855 0.707304 0.417839 O\n0.043179 0.206703 0.418252 O\n0.952903 0.798923 0.567744 O\n0.451266 0.296895 0.568063 O\n0.822094 0.427788 0.576667 O\n0.322810 0.927267 0.578771 O\n0.785837 0.464101 0.840076 O\n0.285155 0.964776 0.840726 O\n0.132135 0.617348 0.898903 O\n0.632772 0.117579 0.899057 O\n0.626283 0.624070 0.945966 O\n0.125357 0.124757 0.946511 O\n0.607939 0.454269 0.309584 O\n0.109816 0.952176 0.312117 O\n0.795980 0.641761 0.309694 O\n0.297697 0.140380 0.312023 O\n0.893432 0.042747 0.687754 O\n0.394904 0.541268 0.688388 O\n0.708831 0.855183 0.688415 O\n0.207100 0.356769 0.687723 O\n",
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"formula_full": "Li12 Cr2 Co2 P4 C4 O28",
"formula_reduced": "Li6CrCoP2(CO7)2",
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"updated_at": "2021-11-28T01:34:44.884000Z",
"spacegroup": 6
},
{
"id": "mp-1181947",
"created_at": "2022-09-04T14:46:17.692203Z",
"structure_string": "Mg12 B8 H36 S4 O52 F4\n1.0\n9.010091 0.000000 0.000000\n0.000000 10.191390 0.000000\n0.000000 0.000000 13.241635\nMg B H S O F\n12 8 36 4 52 4\ndirect\n0.658264 0.940866 0.250000 Mg\n0.158264 0.559134 0.250000 Mg\n0.341736 0.059134 0.750000 Mg\n0.841736 0.440866 0.750000 Mg\n0.615057 0.122357 0.606393 Mg\n0.115057 0.377643 0.893607 Mg\n0.384943 0.877643 0.106393 Mg\n0.884943 0.622357 0.393607 Mg\n0.384943 0.877643 0.393607 Mg\n0.884943 0.622357 0.106393 Mg\n0.615057 0.122357 0.893607 Mg\n0.115057 0.377643 0.606393 Mg\n0.802610 0.362107 0.514797 B\n0.302610 0.137893 0.985203 B\n0.197390 0.637893 0.014797 B\n0.697390 0.862107 0.485203 B\n0.197390 0.637893 0.485203 B\n0.697390 0.862107 0.014797 B\n0.802610 0.362107 0.985203 B\n0.302610 0.137893 0.514797 B\n0.630405 0.703590 0.359637 H\n0.130405 0.796410 0.140363 H\n0.369595 0.296410 0.859637 H\n0.869595 0.203590 0.640363 H\n0.369595 0.296410 0.640363 H\n0.869595 0.203590 0.859637 H\n0.630405 0.703590 0.140363 H\n0.130405 0.796410 0.359637 H\n0.620072 0.293226 0.441901 H\n0.120072 0.206774 0.058099 H\n0.379928 0.706774 0.941901 H\n0.879928 0.793226 0.558099 H\n0.379928 0.706774 0.558099 H\n0.879928 0.793226 0.941901 H\n0.620072 0.293226 0.058099 H\n0.120072 0.206774 0.441901 H\n0.834655 0.382245 0.139943 H\n0.334655 0.117755 0.360057 H\n0.165345 0.617755 0.639943 H\n0.665345 0.882245 0.860057 H\n0.165345 0.617755 0.860057 H\n0.665345 0.882245 0.639943 H\n0.834655 0.382245 0.360057 H\n0.334655 0.117755 0.139943 H\n0.937293 0.989756 0.307208 H\n0.437293 0.510244 0.192792 H\n0.062707 0.010244 0.807208 H\n0.562707 0.489756 0.692792 H\n0.062707 0.010244 0.692792 H\n0.562707 0.489756 0.807208 H\n0.937293 0.989756 0.192792 H\n0.437293 0.510244 0.307208 H\n0.325257 0.382220 0.750000 H\n0.825257 0.117780 0.750000 H\n0.674743 0.617780 0.250000 H\n0.174743 0.882220 0.250000 H\n0.014746 0.261542 0.250000 S\n0.514746 0.238458 0.250000 S\n0.985254 0.738458 0.750000 S\n0.485254 0.761542 0.750000 S\n0.970969 0.821235 0.658019 O\n0.470969 0.678765 0.841981 O\n0.029031 0.178765 0.158019 O\n0.529031 0.321235 0.341981 O\n0.029031 0.178765 0.341981 O\n0.529031 0.321235 0.158019 O\n0.970969 0.821235 0.841981 O\n0.470969 0.678765 0.658019 O\n0.863373 0.325269 0.250000 O\n0.363373 0.174731 0.250000 O\n0.136627 0.674731 0.750000 O\n0.636627 0.825269 0.750000 O\n0.628311 0.132589 0.250000 O\n0.128311 0.367411 0.250000 O\n0.371689 0.867411 0.750000 O\n0.871689 0.632589 0.750000 O\n0.620989 0.878788 0.398262 O\n0.120989 0.621212 0.101738 O\n0.379011 0.121212 0.898262 O\n0.879011 0.378788 0.601738 O\n0.379011 0.121212 0.601738 O\n0.879011 0.378788 0.898262 O\n0.620989 0.878788 0.101738 O\n0.120989 0.621212 0.398262 O\n0.821900 0.120727 0.658195 O\n0.321900 0.379273 0.841805 O\n0.178100 0.879273 0.158195 O\n0.678100 0.620727 0.341805 O\n0.178100 0.879273 0.341805 O\n0.678100 0.620727 0.158195 O\n0.821900 0.120727 0.841805 O\n0.321900 0.379273 0.658195 O\n0.675252 0.281724 0.508778 O\n0.175252 0.218276 0.991222 O\n0.324748 0.718276 0.008778 O\n0.824748 0.781724 0.491222 O\n0.324748 0.718276 0.491222 O\n0.824748 0.781724 0.008778 O\n0.675252 0.281724 0.991222 O\n0.175252 0.218276 0.508778 O\n0.117063 0.049250 0.750000 O\n0.617063 0.450750 0.750000 O\n0.882937 0.950750 0.250000 O\n0.382937 0.549250 0.250000 O\n0.145144 0.574587 0.571613 O\n0.645144 0.925413 0.928387 O\n0.854856 0.425413 0.071613 O\n0.354856 0.074587 0.428387 O\n0.854856 0.425413 0.428387 O\n0.354856 0.074587 0.071613 O\n0.145144 0.574587 0.928387 O\n0.645144 0.925413 0.571613 O\n0.049422 0.372514 0.750000 F\n0.549422 0.127486 0.750000 F\n0.950578 0.627486 0.250000 F\n0.450578 0.872514 0.250000 F\n",
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"elements": [
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],
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"density_atomic": 0.09540118694461952,
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"formula_full": "Mg12 B8 H36 S4 O52 F4",
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"energy": -713.39144323,
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"updated_at": "2021-11-28T01:37:23.300000Z",
"spacegroup": 62
},
{
"id": "mp-1234357",
"created_at": "2022-09-04T14:40:29.662865Z",
"structure_string": "K2 Mg1 Fe4 P6 O16 F12\n1.0\n7.202170 0.048066 -2.627119\n-0.605173 7.580094 -1.545743\n0.032664 -0.013489 10.903552\nK Mg Fe P O F\n2 1 4 6 16 12\ndirect\n0.827474 0.078375 0.812617 K\n0.233445 0.929337 0.179021 K\n0.383382 0.922290 0.558578 Mg\n0.653956 0.314233 0.324259 Fe\n0.329885 0.652091 0.679053 Fe\n0.499181 0.509076 0.008178 Fe\n0.982837 0.006449 0.494416 Fe\n0.664416 0.729594 0.509429 P\n0.356924 0.255527 0.484059 P\n0.305866 0.108779 0.811044 P\n0.693544 0.913266 0.177868 P\n0.066281 0.590489 0.854295 P\n0.925842 0.412769 0.162463 P\n0.701504 0.557660 0.436183 O\n0.297283 0.413687 0.556887 O\n0.815497 0.877188 0.562544 O\n0.228727 0.085594 0.447989 O\n0.587434 0.074895 0.207671 O\n0.413050 0.963846 0.754635 O\n0.437813 0.268935 0.893295 O\n0.553948 0.751886 0.119636 O\n0.872425 0.893537 0.286626 O\n0.123808 0.139913 0.709369 O\n0.884448 0.350000 0.270618 O\n0.098722 0.638547 0.738751 O\n0.778407 0.471595 0.051648 O\n0.219277 0.545596 0.969797 O\n0.423659 0.272558 0.371308 O\n0.562298 0.729414 0.608154 O\n0.822638 0.223116 0.468477 F\n0.164552 0.776148 0.520336 F\n0.505083 0.414043 0.166706 F\n0.500992 0.605524 0.856360 F\n0.757058 0.945223 0.057285 F\n0.246771 0.029003 0.918771 F\n0.901398 0.444928 0.805635 F\n0.093833 0.554451 0.223777 F\n0.538366 0.187755 0.596341 F\n0.493448 0.812901 0.396711 F\n0.023736 0.260765 0.094063 F\n0.968294 0.747351 0.917646 F\n",
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{
"id": "mp-1177623",
"created_at": "2022-09-04T14:46:17.779483Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.078336 0.000000 0.000000\n0.000000 10.475899 0.000000\n0.000000 0.010524 14.296581\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.749599 0.001462 0.667397 Li\n0.248338 0.000907 0.999501 Li\n0.751662 0.000907 0.999501 Li\n0.249191 0.000942 0.333452 Li\n0.750809 0.000942 0.333452 Li\n0.250401 0.001462 0.667397 Li\n0.249753 0.498846 0.500511 Li\n0.750247 0.498846 0.500511 Li\n0.249258 0.498439 0.167488 Li\n0.750742 0.498439 0.167488 Li\n0.250436 0.498842 0.832767 Li\n0.749564 0.498842 0.832767 Li\n0.500000 0.781840 0.160562 Mn\n0.500000 0.781034 0.826338 Mn\n0.000000 0.719063 0.659958 Mn\n0.500000 0.279532 0.006763 Mn\n0.500000 0.781530 0.492244 Fe\n0.000000 0.719498 0.992528 Fe\n0.000000 0.718562 0.326003 Fe\n0.500000 0.280301 0.341951 Fe\n0.500000 0.276446 0.673211 Co\n0.000000 0.222817 0.839346 Co\n0.000000 0.219996 0.506742 Co\n0.000000 0.219497 0.173543 Co\n0.000000 0.909971 0.806143 P\n0.000000 0.907519 0.138122 P\n0.000000 0.907931 0.471953 P\n0.500000 0.592393 0.307328 P\n0.500000 0.590988 0.637360 P\n0.500000 0.592641 0.973018 P\n0.000000 0.404309 0.361143 P\n0.000000 0.404891 0.028895 P\n0.000000 0.402717 0.693950 P\n0.500000 0.094697 0.859544 P\n0.500000 0.096164 0.194972 P\n0.500000 0.096446 0.527192 P\n0.500000 0.959908 0.238356 O\n0.500000 0.959175 0.569103 O\n0.500000 0.958332 0.902743 O\n0.000000 0.906159 0.579397 O\n0.000000 0.903957 0.913615 O\n0.000000 0.902525 0.245756 O\n0.202220 0.837762 0.092587 O\n0.797780 0.837762 0.092587 O\n0.203032 0.836269 0.427938 O\n0.796968 0.836269 0.427938 O\n0.202104 0.840024 0.760508 O\n0.797896 0.840024 0.760508 O\n0.702038 0.661698 0.592173 O\n0.297962 0.661698 0.592173 O\n0.703433 0.663333 0.263156 O\n0.296567 0.663333 0.263156 O\n0.703556 0.663822 0.929564 O\n0.296444 0.663822 0.929564 O\n0.500000 0.594882 0.414724 O\n0.500000 0.592943 0.080481 O\n0.500000 0.595758 0.744980 O\n0.000000 0.541573 0.402648 O\n0.000000 0.543241 0.068289 O\n0.000000 0.539527 0.736924 O\n0.500000 0.455731 0.265227 O\n0.500000 0.456819 0.929392 O\n0.500000 0.452735 0.598017 O\n0.000000 0.402388 0.253605 O\n0.000000 0.399275 0.921173 O\n0.000000 0.402605 0.586355 O\n0.201197 0.335080 0.075147 O\n0.201628 0.332670 0.406137 O\n0.203756 0.331666 0.737872 O\n0.796244 0.331666 0.737872 O\n0.798803 0.335080 0.075147 O\n0.798372 0.332670 0.406137 O\n0.704794 0.164700 0.902976 O\n0.295206 0.164700 0.902976 O\n0.704421 0.167579 0.238086 O\n0.703784 0.168175 0.571187 O\n0.295579 0.167579 0.238086 O\n0.296216 0.168175 0.571187 O\n0.500000 0.096539 0.751768 O\n0.500000 0.097134 0.419695 O\n0.500000 0.094608 0.087358 O\n0.000000 0.047851 0.766053 O\n0.000000 0.046027 0.098399 O\n0.000000 0.045095 0.430239 O\n",
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"elements": [
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"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
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"spacegroup": 6
},
{
"id": "mp-1233101",
"created_at": "2022-09-04T14:46:17.816780Z",
"structure_string": "Ba6 Ca1 Nb2 Ir1 Cl2 O12\n1.0\n6.202629 -0.123756 -0.422468\n-3.210255 5.298821 0.402252\n-1.016752 0.523930 15.744539\nBa Ca Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.269618 0.721911 0.366339 Ba\n0.425460 0.588959 0.769190 Ba\n0.730382 0.278089 0.633661 Ba\n0.761973 0.253248 0.880882 Ba\n0.238027 0.746752 0.119118 Ba\n0.574540 0.411041 0.230810 Ba\n0.500000 0.500000 0.000000 Ca\n0.102388 0.911171 0.810584 Nb\n0.897612 0.088829 0.189416 Nb\n0.000000 0.000000 0.000000 Ir\n0.671907 0.328213 0.428007 Cl\n0.328093 0.671787 0.571993 Cl\n0.268879 0.190421 0.905587 O\n0.388784 0.117166 0.743520 O\n0.121447 0.388264 0.253545 O\n0.878553 0.611736 0.746455 O\n0.905913 0.084389 0.759414 O\n0.731121 0.809579 0.094413 O\n0.094087 0.915611 0.240586 O\n0.182646 0.258718 0.090043 O\n0.738348 0.266412 0.116296 O\n0.817354 0.741282 0.909957 O\n0.611216 0.882834 0.256480 O\n0.261652 0.733588 0.883704 O\n",
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],
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"formula_full": "Ba6 Ca1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6CaNb2Ir(ClO6)2",
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{
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"structure_string": "As16 H4 C2 S20 N40 Cl4\n1.0\n8.665983 8.549291 0.000000\n-8.665983 8.549291 0.000000\n0.000000 1.428713 11.747733\nAs H C S N Cl\n16 4 2 20 40 4\ndirect\n0.374203 0.370645 0.669715 As\n0.629355 0.625797 0.830285 As\n0.625797 0.629355 0.330285 As\n0.370645 0.374203 0.169715 As\n0.181177 0.295598 0.506157 As\n0.704402 0.818823 0.993843 As\n0.818823 0.704402 0.493843 As\n0.295598 0.181177 0.006157 As\n0.352804 0.681039 0.579355 As\n0.318961 0.647196 0.920645 As\n0.647196 0.318961 0.420645 As\n0.681039 0.352804 0.079355 As\n0.153094 0.644386 0.403254 As\n0.355614 0.846906 0.096746 As\n0.846906 0.355614 0.596746 As\n0.644386 0.153094 0.903254 As\n0.078580 0.998024 0.190675 H\n0.001976 0.921420 0.309325 H\n0.921420 0.001976 0.809325 H\n0.998024 0.078580 0.690675 H\n0.004536 0.995464 0.250000 C\n0.995464 0.004536 0.750000 C\n0.359227 0.137321 0.595920 S\n0.862679 0.640773 0.904080 S\n0.640773 0.862679 0.404080 S\n0.137321 0.359227 0.095920 S\n0.129591 0.320854 0.761451 S\n0.679146 0.870409 0.738549 S\n0.870409 0.679146 0.238549 S\n0.320854 0.129591 0.261451 S\n0.234415 0.874370 0.459010 S\n0.125630 0.765585 0.040990 S\n0.765585 0.125630 0.540990 S\n0.874370 0.234415 0.959010 S\n0.114156 0.602473 0.665776 S\n0.397527 0.885844 0.834224 S\n0.885844 0.397527 0.334224 S\n0.602473 0.114156 0.165776 S\n0.348499 0.490309 0.432782 S\n0.509691 0.651501 0.067218 S\n0.651501 0.509691 0.567218 S\n0.490309 0.348499 0.932782 S\n0.425987 0.225057 0.650498 N\n0.774943 0.574013 0.849502 N\n0.574013 0.774943 0.349502 N\n0.225057 0.425987 0.150498 N\n0.245316 0.157860 0.550980 N\n0.842140 0.754684 0.949020 N\n0.754684 0.842140 0.449020 N\n0.157860 0.245316 0.050980 N\n0.253003 0.332741 0.780701 N\n0.667259 0.746997 0.719299 N\n0.746997 0.667259 0.219299 N\n0.332741 0.253003 0.280701 N\n0.086946 0.303717 0.644630 N\n0.696283 0.913054 0.855370 N\n0.913054 0.696283 0.355370 N\n0.303717 0.086946 0.144630 N\n0.313134 0.830204 0.546606 N\n0.169796 0.686866 0.953394 N\n0.686866 0.169796 0.453394 N\n0.830204 0.313134 0.046606 N\n0.159258 0.801304 0.396296 N\n0.198696 0.840742 0.103704 N\n0.840742 0.198696 0.603704 N\n0.801304 0.159258 0.896296 N\n0.233668 0.630970 0.689379 N\n0.369030 0.766332 0.810621 N\n0.766332 0.369030 0.310621 N\n0.630970 0.233668 0.189379 N\n0.068727 0.618569 0.547570 N\n0.381431 0.931273 0.952430 N\n0.931273 0.381431 0.452430 N\n0.618569 0.068727 0.047570 N\n0.294478 0.395965 0.537426 N\n0.604035 0.705522 0.962574 N\n0.705522 0.604035 0.462574 N\n0.395965 0.294478 0.037426 N\n0.298361 0.616515 0.450484 N\n0.383485 0.701639 0.049516 N\n0.701639 0.383485 0.549516 N\n0.616515 0.298361 0.950484 N\n0.007646 0.112400 0.330511 Cl\n0.887600 0.992354 0.169489 Cl\n0.992354 0.887600 0.669489 Cl\n0.112400 0.007646 0.830511 Cl\n",
"nsites": 86,
"nelements": 6,
"elements": [
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],
"chemical_system": "As-C-Cl-H-N-S",
"density": 2.4517739822597373,
"density_atomic": 0.049404493999707796,
"volume": 1740.7323309597837,
"volume_molar": 12.189459444793863,
"formula_full": "As16 H4 C2 S20 N40 Cl4",
"formula_reduced": "As8H2CS10(N10Cl)2",
"formula_anonymous": "AB2C2D8E10F20",
"energy": -513.08320094,
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"energy_uncorrected": -495.4712009400001,
"band_gap": 1.3071,
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"total_magnetization": 5.5e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.853000Z",
"spacegroup": 15
},
{
"id": "mp-1197397",
"created_at": "2022-09-04T14:46:21.799459Z",
"structure_string": "Co2 H28 C4 N20 Cl4 O12\n1.0\n7.935601 0.000000 0.000000\n0.000000 13.272622 0.000000\n-3.964981 0.000000 7.085011\nCo H C N Cl O\n2 28 4 20 4 12\ndirect\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.395210 0.816124 0.537705 H\n0.395210 0.683876 0.037705 H\n0.604790 0.183876 0.462295 H\n0.604790 0.316124 0.962295 H\n0.215982 0.867911 0.349437 H\n0.215982 0.632089 0.849437 H\n0.784018 0.132089 0.650563 H\n0.784018 0.367911 0.150563 H\n0.242671 0.056329 0.906277 H\n0.242671 0.443671 0.406277 H\n0.757329 0.943671 0.093723 H\n0.757329 0.556329 0.593723 H\n0.136176 0.845614 0.601968 H\n0.136176 0.654386 0.101968 H\n0.863824 0.154386 0.398032 H\n0.863824 0.345614 0.898032 H\n0.081892 0.953330 0.805464 H\n0.081892 0.546670 0.305464 H\n0.918108 0.046670 0.194536 H\n0.918108 0.453330 0.694536 H\n0.078626 0.209822 0.986036 H\n0.078626 0.290178 0.486036 H\n0.921374 0.790178 0.013964 H\n0.921374 0.709822 0.513964 H\n0.103145 0.287256 0.851220 H\n0.103145 0.212744 0.351220 H\n0.896855 0.712744 0.148780 H\n0.896855 0.787256 0.648780 H\n0.276100 0.981896 0.708954 C\n0.276100 0.518104 0.208954 C\n0.723900 0.018104 0.291046 C\n0.723900 0.481896 0.791046 C\n0.317219 0.881827 0.487120 N\n0.317219 0.618173 0.987120 N\n0.682781 0.118173 0.512880 N\n0.682781 0.381827 0.012880 N\n0.221644 0.902440 0.591302 N\n0.221644 0.597560 0.091302 N\n0.778356 0.097560 0.408698 N\n0.778356 0.402440 0.908698 N\n0.197162 0.995311 0.818812 N\n0.197162 0.504689 0.318812 N\n0.802838 0.004689 0.181188 N\n0.802838 0.495311 0.681188 N\n0.410773 0.043056 0.699805 N\n0.410773 0.456944 0.199805 N\n0.589227 0.956944 0.300195 N\n0.589227 0.543056 0.800195 N\n0.474537 0.127225 0.807318 N\n0.474537 0.372775 0.307318 N\n0.525463 0.872775 0.192682 N\n0.525463 0.627225 0.692682 N\n0.210628 0.095604 0.240547 Cl\n0.210628 0.404396 0.740547 Cl\n0.789372 0.904396 0.759453 Cl\n0.789372 0.595604 0.259453 Cl\n0.591312 0.179743 0.783157 O\n0.591312 0.320257 0.283157 O\n0.408688 0.820257 0.216843 O\n0.408688 0.679743 0.716843 O\n0.422333 0.151415 0.925492 O\n0.422333 0.348585 0.425492 O\n0.577667 0.848585 0.074508 O\n0.577667 0.651415 0.574508 O\n0.006038 0.252076 0.873562 O\n0.006038 0.247924 0.373562 O\n0.993962 0.747924 0.126438 O\n0.993962 0.752076 0.626438 O\n",
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"elements": [
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],
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"density_atomic": 0.09380391439595787,
"volume": 746.2375152546555,
"volume_molar": 6.41992479608026,
"formula_full": "Co2 H28 C4 N20 Cl4 O12",
"formula_reduced": "CoH14C2N10(ClO3)2",
"formula_anonymous": "AB2C2D6E10F14",
"energy": -422.00595202,
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"updated_at": "2021-11-28T01:37:24.113000Z",
"spacegroup": 14
},
{
"id": "mp-1202358",
"created_at": "2022-09-04T14:46:24.051337Z",
"structure_string": "Sr2 Fe2 B2 P4 H4 O20\n1.0\n6.535212 -0.028531 -1.385605\n-2.076866 5.993032 -2.279619\n0.013239 -0.008462 9.392874\nSr Fe B P H O\n2 2 2 4 4 20\ndirect\n0.654741 0.888509 0.265631 Sr\n0.345259 0.111491 0.734369 Sr\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.971045 0.725501 0.753409 B\n0.028955 0.274499 0.246591 B\n0.642867 0.374940 0.167149 P\n0.357133 0.625060 0.832851 P\n0.791824 0.035306 0.676216 P\n0.208176 0.964694 0.323784 P\n0.794565 0.748343 0.916990 H\n0.205435 0.251657 0.083010 H\n0.843686 0.392739 0.588669 H\n0.156314 0.607261 0.411331 H\n0.581032 0.522011 0.307702 O\n0.418968 0.477989 0.692298 O\n0.781753 0.540357 0.114192 O\n0.218247 0.459643 0.885808 O\n0.440414 0.204859 0.036748 O\n0.559586 0.795141 0.963252 O\n0.799140 0.260803 0.235216 O\n0.200860 0.739197 0.764784 O\n0.868947 0.131211 0.564116 O\n0.131053 0.868789 0.435884 O\n0.572005 0.839072 0.590781 O\n0.427995 0.160928 0.409219 O\n0.762854 0.217374 0.816621 O\n0.237146 0.782626 0.183379 O\n0.966400 0.941898 0.747581 O\n0.033600 0.058102 0.252419 O\n0.923894 0.707140 0.895828 O\n0.076106 0.292860 0.104172 O\n0.819268 0.539207 0.604502 O\n0.180732 0.460793 0.395498 O\n",
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"elements": [
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],
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"formula_full": "Sr2 Fe2 B2 P4 H4 O20",
"formula_reduced": "SrFeBP2(HO5)2",
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"updated_at": "2021-11-28T01:37:31.712000Z",
"spacegroup": 2
}
]
}