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{
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"results": [
{
"id": "mp-43188",
"created_at": "2022-09-04T14:40:36.805555Z",
"structure_string": "Na8 Be1 Al4 Si7 Br2 O24\n1.0\n9.043344 0.000000 0.000000\n0.000000 9.043344 0.000000\n0.000000 0.000000 9.093718\nNa Be Al Si Br O\n8 1 4 7 2 24\ndirect\n0.194210 0.314922 0.058921 Na\n0.685078 0.194210 0.941079 Na\n0.314922 0.805790 0.941079 Na\n0.805790 0.685078 0.058921 Na\n0.709042 0.813816 0.554810 Na\n0.186184 0.709042 0.445190 Na\n0.813816 0.290958 0.445190 Na\n0.290958 0.186184 0.554810 Na\n0.000000 0.000000 0.500000 Be\n0.752167 0.499499 0.750143 Al\n0.500501 0.752167 0.249857 Al\n0.499499 0.247833 0.249857 Al\n0.247833 0.500501 0.750143 Al\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.758861 0.996695 0.254652 Si\n0.241139 0.003305 0.254652 Si\n0.500000 0.500000 0.500000 Si\n0.996695 0.241139 0.745348 Si\n0.003305 0.758861 0.745348 Si\n0.500000 0.000000 0.752612 Br\n0.000000 0.500000 0.247388 Br\n0.354147 0.456918 0.904299 O\n0.854251 0.340432 0.795043 O\n0.145749 0.659568 0.795043 O\n0.961526 0.855773 0.899021 O\n0.645853 0.543082 0.904299 O\n0.543082 0.354147 0.095701 O\n0.144227 0.961526 0.100979 O\n0.038474 0.144227 0.899021 O\n0.855773 0.038474 0.100979 O\n0.456918 0.645853 0.095701 O\n0.659568 0.854251 0.204957 O\n0.856744 0.960035 0.396450 O\n0.340841 0.856028 0.283772 O\n0.659159 0.143972 0.283772 O\n0.340432 0.145749 0.204957 O\n0.456637 0.352963 0.404767 O\n0.143256 0.039965 0.396450 O\n0.039965 0.856744 0.603550 O\n0.647037 0.456637 0.595233 O\n0.543363 0.647037 0.404767 O\n0.960035 0.143256 0.603550 O\n0.352963 0.543363 0.595233 O\n0.143972 0.340841 0.716228 O\n0.856028 0.659159 0.716228 O\n",
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"formula_full": "Na8 Be1 Al4 Si7 Br2 O24",
"formula_reduced": "Na8BeAl4Si7(BrO12)2",
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"spacegroup": 81
},
{
"id": "mp-707443",
"created_at": "2022-09-04T14:41:57.036268Z",
"structure_string": "Na7 Al1 H2 C4 O12 F4\n1.0\n6.543116 0.000000 0.000000\n3.220921 5.946009 0.000000\n1.139325 1.075688 8.778848\nNa Al H C O F\n7 1 2 4 12 4\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.339864 0.385125 0.641929 Na\n0.660136 0.614875 0.358071 Na\n0.657163 0.119477 0.355069 Na\n0.342837 0.880523 0.644931 Na\n0.500000 0.500000 0.000000 Al\n0.996839 0.227774 0.490495 H\n0.003161 0.772226 0.509505 H\n0.175760 0.111094 0.298519 C\n0.824240 0.888906 0.701481 C\n0.815271 0.387037 0.714742 C\n0.184729 0.612963 0.285258 C\n0.357549 0.992902 0.373757 O\n0.642451 0.007098 0.626243 O\n0.969197 0.228734 0.378718 O\n0.030803 0.771266 0.621282 O\n0.165139 0.131337 0.155873 O\n0.834861 0.868663 0.844127 O\n0.024399 0.256497 0.661858 O\n0.975601 0.743503 0.338142 O\n0.782926 0.392387 0.863981 O\n0.217074 0.607613 0.136019 O\n0.647023 0.505255 0.626479 O\n0.352977 0.494745 0.373521 O\n0.358902 0.393729 0.891750 F\n0.641098 0.606271 0.108250 F\n0.635127 0.213870 0.105618 F\n0.364873 0.786130 0.894382 F\n",
"nsites": 30,
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"elements": [
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"H",
"C",
"O",
"F"
],
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"density": 2.4598764346889164,
"density_atomic": 0.08783620085594267,
"volume": 341.5448267076355,
"volume_molar": 6.856103407610627,
"formula_full": "Na7 Al1 H2 C4 O12 F4",
"formula_reduced": "Na7AlH2C4(O3F)4",
"formula_anonymous": "AB2C4D4E7F12",
"energy": -193.3478904,
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"updated_at": "2021-11-28T01:35:31.689000Z",
"spacegroup": 2
},
{
"id": "mp-1212364",
"created_at": "2022-09-04T14:41:57.917351Z",
"structure_string": "K4 Na4 Ti4 Si12 H8 O40\n1.0\n11.480988 0.000000 0.000000\n0.000000 6.465581 0.000000\n0.000000 3.269895 12.477597\nK Na Ti Si H O\n4 4 4 12 8 40\ndirect\n0.382280 0.683538 0.110264 K\n0.617720 0.316462 0.889736 K\n0.882280 0.316462 0.389736 K\n0.117720 0.683538 0.610264 K\n0.460450 0.786601 0.403084 Na\n0.539550 0.213399 0.596916 Na\n0.960450 0.213399 0.096916 Na\n0.039550 0.786601 0.903084 Na\n0.727551 0.885448 0.216001 Ti\n0.272449 0.114552 0.783999 Ti\n0.227551 0.114552 0.283999 Ti\n0.772449 0.885448 0.716001 Ti\n0.763484 0.800034 0.477400 Si\n0.236516 0.199966 0.522600 Si\n0.263484 0.199966 0.022600 Si\n0.736516 0.800034 0.977400 Si\n0.981557 0.847399 0.340871 Si\n0.018443 0.152601 0.659129 Si\n0.481557 0.152601 0.159129 Si\n0.518443 0.847399 0.840871 Si\n0.699339 0.417511 0.152281 Si\n0.300661 0.582489 0.847719 Si\n0.199339 0.582489 0.347719 Si\n0.800661 0.417511 0.652281 Si\n0.587928 0.446333 0.350948 H\n0.412072 0.553667 0.649052 H\n0.087928 0.553667 0.149052 H\n0.912072 0.446333 0.850948 H\n0.968565 0.672163 0.148883 H\n0.031435 0.327837 0.851117 H\n0.468565 0.327837 0.351117 H\n0.531435 0.672163 0.648883 H\n0.702876 0.574235 0.233222 O\n0.297124 0.425765 0.766778 O\n0.202876 0.425765 0.266778 O\n0.797124 0.574235 0.733222 O\n0.688120 0.856722 0.367990 O\n0.311880 0.143278 0.632010 O\n0.188120 0.143278 0.132010 O\n0.811880 0.856722 0.867990 O\n0.751405 0.540160 0.032420 O\n0.248595 0.459840 0.967580 O\n0.251405 0.459840 0.467580 O\n0.748595 0.540160 0.532420 O\n0.769274 0.934898 0.063253 O\n0.230726 0.065102 0.936747 O\n0.269274 0.065102 0.436747 O\n0.730726 0.934898 0.563253 O\n0.903934 0.849951 0.448029 O\n0.096066 0.150049 0.551971 O\n0.403934 0.150049 0.051971 O\n0.596066 0.849951 0.948029 O\n0.517173 0.401486 0.394227 O\n0.482827 0.598514 0.605773 O\n0.017173 0.598514 0.105773 O\n0.982827 0.401486 0.894227 O\n0.561773 0.370108 0.125849 O\n0.438227 0.629892 0.874151 O\n0.061773 0.629892 0.374151 O\n0.938227 0.370108 0.625849 O\n0.269043 0.804183 0.300943 O\n0.730957 0.195817 0.699057 O\n0.769043 0.195817 0.199057 O\n0.230957 0.804183 0.800943 O\n0.562326 0.940786 0.187743 O\n0.437674 0.059214 0.812257 O\n0.062326 0.059214 0.312257 O\n0.937674 0.940786 0.687743 O\n0.895654 0.823799 0.244805 O\n0.104346 0.176201 0.755195 O\n0.395654 0.176201 0.255195 O\n0.604346 0.823799 0.744805 O\n",
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"elements": [
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"Na",
"Ti",
"Si",
"H",
"O"
],
"chemical_system": "H-K-Na-O-Si-Ti",
"density": 2.554532194461822,
"density_atomic": 0.07773466330379517,
"volume": 926.2277205551982,
"volume_molar": 7.7470468180518735,
"formula_full": "K4 Na4 Ti4 Si12 H8 O40",
"formula_reduced": "KNaTiSi3(HO5)2",
"formula_anonymous": "ABCD2E3F10",
"energy": -533.7548748,
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"updated_at": "2021-11-28T01:35:29.294000Z",
"spacegroup": 14
},
{
"id": "mp-766411",
"created_at": "2022-09-04T14:40:37.064840Z",
"structure_string": "H32 Pd2 C8 S8 N16 Cl4\n1.0\n5.686014 8.569181 0.000000\n-5.686014 8.569181 0.000000\n0.000000 0.367144 8.960510\nH Pd C S N Cl\n32 2 8 8 16 4\ndirect\n0.938607 0.670591 0.634883 H\n0.670591 0.938607 0.134883 H\n0.613696 0.868649 0.829941 H\n0.793242 0.658270 0.731166 H\n0.868649 0.613696 0.329941 H\n0.658270 0.793242 0.231166 H\n0.976471 0.351966 0.679652 H\n0.351966 0.976471 0.179652 H\n0.600657 0.591817 0.550831 H\n0.518809 0.668945 0.720453 H\n0.591817 0.600657 0.050831 H\n0.668945 0.518809 0.220453 H\n0.296894 0.844032 0.724814 H\n0.211564 0.913495 0.555083 H\n0.844032 0.296894 0.224814 H\n0.913495 0.211564 0.055083 H\n0.086505 0.788436 0.944917 H\n0.155968 0.703106 0.775186 H\n0.788436 0.086505 0.444917 H\n0.703106 0.155968 0.275186 H\n0.331055 0.481191 0.779547 H\n0.408183 0.399343 0.949169 H\n0.481191 0.331055 0.279547 H\n0.399343 0.408183 0.449169 H\n0.648034 0.023529 0.820348 H\n0.023529 0.648034 0.320348 H\n0.341730 0.206758 0.768834 H\n0.131351 0.386304 0.670059 H\n0.206758 0.341730 0.268834 H\n0.386304 0.131351 0.170059 H\n0.329409 0.061393 0.865117 H\n0.061393 0.329409 0.365117 H\n0.823086 0.176914 0.750000 Pd\n0.176914 0.823086 0.250000 Pd\n0.797790 0.857472 0.717452 C\n0.857472 0.797790 0.217452 C\n0.405039 0.754096 0.533613 C\n0.754096 0.405039 0.033613 C\n0.245904 0.594961 0.966387 C\n0.594961 0.245904 0.466387 C\n0.142528 0.202210 0.782548 C\n0.202210 0.142528 0.282548 C\n0.904322 0.945908 0.655819 S\n0.945908 0.904322 0.155819 S\n0.746042 0.410428 0.840337 S\n0.410428 0.746042 0.340337 S\n0.589572 0.253958 0.659663 S\n0.253958 0.589572 0.159663 S\n0.054093 0.095678 0.844181 S\n0.095678 0.054092 0.344181 S\n0.677747 0.920401 0.793406 N\n0.920401 0.677747 0.293406 N\n0.842479 0.720311 0.687102 N\n0.720311 0.842479 0.187102 N\n0.517296 0.665629 0.606546 N\n0.665629 0.517296 0.106546 N\n0.295698 0.843119 0.610717 N\n0.843119 0.295698 0.110717 N\n0.156881 0.704302 0.889283 N\n0.704302 0.156881 0.389283 N\n0.334371 0.482704 0.893454 N\n0.482704 0.334371 0.393454 N\n0.279689 0.157521 0.812898 N\n0.157521 0.279689 0.312898 N\n0.079599 0.322253 0.706594 N\n0.322253 0.079599 0.206594 N\n0.449189 0.815895 0.942073 Cl\n0.815895 0.449189 0.442073 Cl\n0.184105 0.550811 0.557927 Cl\n0.550811 0.184105 0.057927 Cl\n",
"nsites": 70,
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"S",
"N",
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],
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"volume_molar": 7.512125378053766,
"formula_full": "H32 Pd2 C8 S8 N16 Cl4",
"formula_reduced": "H16PdC4S4(N4Cl)2",
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"energy": -399.83235693,
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"spacegroup": 15
},
{
"id": "mp-759846",
"created_at": "2022-09-04T14:44:24.803474Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.085004 0.000000 0.000000\n0.000000 10.472672 0.000000\n0.000000 0.000000 14.293199\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.748785 0.248970 0.000685 Li\n0.751013 0.251156 0.333050 Li\n0.749404 0.249516 0.666488 Li\n0.251215 0.248970 0.000685 Li\n0.248987 0.251156 0.333050 Li\n0.250596 0.249516 0.666488 Li\n0.750596 0.750484 0.166488 Li\n0.751215 0.751030 0.500685 Li\n0.748987 0.748844 0.833050 Li\n0.249404 0.750484 0.166488 Li\n0.248785 0.751030 0.500685 Li\n0.251013 0.748844 0.833050 Li\n0.500000 0.468368 0.493840 Mn\n0.000000 0.531632 0.993840 Mn\n0.500000 0.969316 0.340291 Mn\n0.000000 0.030684 0.840291 Mn\n0.500000 0.469906 0.825180 Fe\n0.000000 0.530094 0.325180 Fe\n0.500000 0.968079 0.674182 Fe\n0.000000 0.031921 0.174182 Fe\n0.500000 0.470566 0.158888 Co\n0.000000 0.529434 0.658888 Co\n0.500000 0.971560 0.006984 Co\n0.000000 0.028440 0.506984 Co\n0.000000 0.343490 0.140814 P\n0.000000 0.343782 0.471903 P\n0.000000 0.345607 0.805217 P\n0.500000 0.654393 0.305217 P\n0.500000 0.656510 0.640814 P\n0.500000 0.656218 0.971903 P\n0.000000 0.846109 0.028169 P\n0.000000 0.844297 0.361680 P\n0.000000 0.842803 0.692528 P\n0.500000 0.157197 0.192528 P\n0.500000 0.153891 0.528169 P\n0.500000 0.155703 0.861680 P\n0.500000 0.294633 0.233553 O\n0.500000 0.291161 0.570589 O\n0.500000 0.294522 0.901046 O\n0.000000 0.346431 0.247946 O\n0.000000 0.350990 0.579602 O\n0.000000 0.346430 0.912537 O\n0.795398 0.413826 0.096827 O\n0.797999 0.413625 0.426246 O\n0.797779 0.417687 0.761222 O\n0.204602 0.413826 0.096827 O\n0.202001 0.413625 0.426246 O\n0.202221 0.417687 0.761222 O\n0.297779 0.582313 0.261222 O\n0.295398 0.586174 0.596827 O\n0.297999 0.586375 0.926246 O\n0.702221 0.582313 0.261222 O\n0.704602 0.586174 0.596827 O\n0.702001 0.586375 0.926246 O\n0.500000 0.649010 0.079602 O\n0.500000 0.653570 0.412537 O\n0.500000 0.653569 0.747946 O\n0.000000 0.708839 0.070589 O\n0.000000 0.705478 0.401046 O\n0.000000 0.705367 0.733553 O\n0.500000 0.790981 0.262852 O\n0.500000 0.793412 0.598602 O\n0.500000 0.794794 0.933218 O\n0.000000 0.848801 0.254130 O\n0.000000 0.847615 0.584970 O\n0.000000 0.846370 0.920720 O\n0.795898 0.916571 0.071714 O\n0.798496 0.914393 0.407202 O\n0.797045 0.913605 0.736847 O\n0.204102 0.916571 0.071714 O\n0.201504 0.914393 0.407202 O\n0.202955 0.913605 0.736847 O\n0.297045 0.086395 0.236847 O\n0.295898 0.083429 0.571714 O\n0.298496 0.085607 0.907202 O\n0.702955 0.086395 0.236847 O\n0.704102 0.083429 0.571714 O\n0.701504 0.085607 0.907202 O\n0.500000 0.152385 0.084970 O\n0.500000 0.153630 0.420720 O\n0.500000 0.151199 0.754130 O\n0.000000 0.206588 0.098602 O\n0.000000 0.205206 0.433218 O\n0.000000 0.209019 0.762852 O\n",
"nsites": 84,
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"elements": [
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],
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"density": 3.4671223568509872,
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"volume": 910.8519872197145,
"volume_molar": 6.530093903051002,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
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"spacegroup": 31
},
{
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"structure_string": "Ga12 P12 H24 C8 N4 O52\n1.0\n18.071603 0.000000 0.000000\n0.000000 8.950397 0.000000\n0.000000 5.802569 8.854783\nGa P H C N O\n12 12 24 8 4 52\ndirect\n0.789646 0.240709 0.173541 Ga\n0.710354 0.240709 0.673541 Ga\n0.210354 0.759291 0.826459 Ga\n0.289646 0.759291 0.326459 Ga\n0.606338 0.021009 0.340082 Ga\n0.893662 0.021009 0.840082 Ga\n0.393662 0.978991 0.659918 Ga\n0.106338 0.978991 0.159918 Ga\n0.830875 0.686067 0.307676 Ga\n0.669125 0.686067 0.807676 Ga\n0.169125 0.313933 0.692324 Ga\n0.330875 0.313933 0.192324 Ga\n0.927019 0.031077 0.126674 P\n0.572981 0.031077 0.626674 P\n0.072981 0.968923 0.873326 P\n0.427019 0.968923 0.373326 P\n0.710956 0.676980 0.521886 P\n0.789044 0.676980 0.021886 P\n0.289044 0.323020 0.478114 P\n0.210956 0.323020 0.978114 P\n0.653169 0.268980 0.996908 P\n0.846831 0.268980 0.496908 P\n0.346831 0.731020 0.003092 P\n0.153169 0.731020 0.503092 P\n0.721009 0.168992 0.394154 H\n0.778991 0.168992 0.894154 H\n0.278991 0.831008 0.605846 H\n0.221009 0.831008 0.105846 H\n0.966940 0.521089 0.105900 H\n0.533060 0.521089 0.605900 H\n0.033060 0.478911 0.894100 H\n0.466940 0.478911 0.394100 H\n0.065683 0.529546 0.113283 H\n0.434317 0.529546 0.613283 H\n0.934317 0.470454 0.886717 H\n0.565683 0.470454 0.386717 H\n0.010946 0.535586 0.250940 H\n0.489054 0.535586 0.750940 H\n0.989054 0.464414 0.749060 H\n0.510946 0.464414 0.249060 H\n0.010330 0.214537 0.227902 H\n0.489670 0.214537 0.727902 H\n0.989670 0.785463 0.772098 H\n0.510330 0.785463 0.272098 H\n0.916268 0.230317 0.347378 H\n0.583732 0.230317 0.847378 H\n0.083732 0.769683 0.652622 H\n0.416268 0.769683 0.152622 H\n0.044009 0.195692 0.419294 C\n0.455991 0.195692 0.919294 C\n0.955991 0.804308 0.580706 C\n0.544009 0.804308 0.080706 C\n0.015023 0.480331 0.181078 C\n0.484977 0.480331 0.681078 C\n0.984977 0.519669 0.818922 C\n0.515023 0.519669 0.318922 C\n0.019119 0.282244 0.281901 N\n0.480881 0.282244 0.781901 N\n0.980881 0.717756 0.718099 N\n0.519119 0.717756 0.218099 N\n0.713346 0.146192 0.313787 O\n0.786654 0.146192 0.813787 O\n0.286654 0.853808 0.686213 O\n0.213346 0.853808 0.186213 O\n0.873564 0.122057 0.178704 O\n0.626436 0.122057 0.678704 O\n0.126436 0.877943 0.821296 O\n0.373564 0.877943 0.321296 O\n0.736974 0.230431 0.020406 O\n0.763026 0.230431 0.520406 O\n0.263026 0.769569 0.979594 O\n0.236974 0.769569 0.479594 O\n0.804839 0.486075 0.062147 O\n0.695161 0.486075 0.562147 O\n0.195161 0.513925 0.937853 O\n0.304839 0.513925 0.437853 O\n0.862863 0.245336 0.360208 O\n0.637137 0.245336 0.860208 O\n0.137137 0.754664 0.639792 O\n0.362863 0.754664 0.139792 O\n0.911871 0.826738 0.214850 O\n0.588129 0.826738 0.714850 O\n0.088129 0.173262 0.785150 O\n0.411871 0.173262 0.285150 O\n0.779198 0.756445 0.415958 O\n0.720802 0.756445 0.915958 O\n0.220802 0.243555 0.584042 O\n0.279198 0.243555 0.084042 O\n0.867218 0.460308 0.447969 O\n0.632782 0.460308 0.947969 O\n0.132782 0.539692 0.552031 O\n0.367218 0.539692 0.052031 O\n0.772689 0.678522 0.165517 O\n0.727311 0.678522 0.665517 O\n0.227311 0.321478 0.834483 O\n0.272689 0.321478 0.334483 O\n0.605079 0.137424 0.129836 O\n0.894921 0.137424 0.629836 O\n0.394921 0.862576 0.870164 O\n0.105079 0.862576 0.370164 O\n0.583561 0.114408 0.455000 O\n0.916439 0.114408 0.955000 O\n0.416439 0.885592 0.545000 O\n0.083561 0.885592 0.045000 O\n0.005855 0.065817 0.157661 O\n0.494145 0.065817 0.657661 O\n0.994145 0.934183 0.842339 O\n0.505855 0.934183 0.342339 O\n0.641707 0.788344 0.439411 O\n0.858293 0.788344 0.939411 O\n0.358293 0.211656 0.560589 O\n0.141707 0.211656 0.060589 O\n",
"nsites": 112,
"nelements": 6,
"elements": [
"Ga",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Ga-H-N-O-P",
"density": 2.569957693414686,
"density_atomic": 0.07819898634968991,
"volume": 1432.2436290818252,
"volume_molar": 7.701047086557127,
"formula_full": "Ga12 P12 H24 C8 N4 O52",
"formula_reduced": "Ga3P3H6C2NO13",
"formula_anonymous": "AB2C3D3E6F13",
"energy": -734.60088563,
"energy_per_atom": -6.558936478839286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -697.43288563,
"band_gap": 0.5648999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.065126,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.684000Z",
"spacegroup": 14
},
{
"id": "mp-1221479",
"created_at": "2022-09-04T14:44:29.402205Z",
"structure_string": "Na6 Mn4 Cu2 H20 S8 O34\n1.0\n-7.657902 0.000000 1.452647\n0.021722 0.000000 -7.879864\n0.000000 -14.567968 0.000000\nNa Mn Cu H S O\n6 4 2 20 8 34\ndirect\n0.150327 0.783937 0.751808 Na\n0.849673 0.216063 0.251808 Na\n0.467081 0.192588 0.401582 Na\n0.532919 0.807412 0.901582 Na\n0.513641 0.802643 0.592228 Na\n0.486359 0.197357 0.092228 Na\n0.763942 0.343401 0.613923 Mn\n0.236058 0.656599 0.113923 Mn\n0.235305 0.656882 0.385287 Mn\n0.764695 0.343118 0.885287 Mn\n0.305494 0.279042 0.749742 Cu\n0.694506 0.720958 0.249742 Cu\n0.692191 0.561909 0.474440 H\n0.307809 0.438091 0.974440 H\n0.308173 0.438102 0.525550 H\n0.691827 0.561898 0.025550 H\n0.864292 0.129711 0.481481 H\n0.135708 0.870289 0.981481 H\n0.135656 0.871285 0.518086 H\n0.864344 0.128715 0.018086 H\n0.045671 0.198161 0.535257 H\n0.954329 0.801839 0.035257 H\n0.954097 0.802456 0.464314 H\n0.045903 0.197544 0.964314 H\n0.807824 0.444664 0.429512 H\n0.192176 0.555336 0.929512 H\n0.191371 0.554595 0.570301 H\n0.808629 0.445405 0.070301 H\n0.883262 0.011401 0.747508 H\n0.116738 0.988599 0.247508 H\n0.811292 0.825712 0.707222 H\n0.188708 0.174288 0.207222 H\n0.051760 0.384743 0.749692 S\n0.948240 0.615257 0.249692 S\n0.512493 0.526306 0.749353 S\n0.487507 0.473694 0.249353 S\n0.349356 0.132457 0.620514 S\n0.650644 0.867543 0.120514 S\n0.650498 0.867080 0.380062 S\n0.349502 0.132920 0.880062 S\n0.035389 0.496799 0.665386 O\n0.964611 0.503201 0.165386 O\n0.964410 0.504566 0.334443 O\n0.035590 0.495434 0.834443 O\n0.917515 0.188316 0.537885 O\n0.082485 0.811684 0.037885 O\n0.081853 0.808738 0.462894 O\n0.918147 0.191262 0.962894 O\n0.634724 0.542182 0.665420 O\n0.365276 0.457818 0.165420 O\n0.372871 0.466102 0.334960 O\n0.627129 0.533898 0.834960 O\n0.545282 0.131413 0.606834 O\n0.454718 0.868587 0.106834 O\n0.454728 0.867607 0.394478 O\n0.545273 0.132393 0.894478 O\n0.441601 0.692544 0.749514 O\n0.558399 0.307456 0.249514 O\n0.874331 0.253052 0.749512 O\n0.125669 0.746948 0.249512 O\n0.890656 0.888507 0.752724 O\n0.109344 0.111493 0.252724 O\n0.288424 0.215581 0.534512 O\n0.711576 0.784419 0.034512 O\n0.712281 0.784888 0.466326 O\n0.287719 0.215112 0.966326 O\n0.714248 0.440921 0.476021 O\n0.285752 0.559079 0.976021 O\n0.285770 0.559025 0.524152 O\n0.714230 0.440975 0.024152 O\n0.263748 0.942342 0.618218 O\n0.736252 0.057658 0.118218 O\n0.735426 0.057148 0.381758 O\n0.264574 0.942852 0.881758 O\n",
"nsites": 74,
"nelements": 6,
"elements": [
"Na",
"Mn",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mn-Na-O-S",
"density": 2.4672097042995764,
"density_atomic": 0.08422312925120021,
"volume": 878.6185060791419,
"volume_molar": 7.1502220512831185,
"formula_full": "Na6 Mn4 Cu2 H20 S8 O34",
"formula_reduced": "Na3Mn2CuH10S4O17",
"formula_anonymous": "AB2C3D4E10F17",
"energy": -442.30303407,
"energy_per_atom": -5.977068027972973,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -412.27303407,
"band_gap": 3.9056,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9987753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.058000Z",
"spacegroup": 4
}
]
}