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{
"id": "mp-729389",
"created_at": "2022-09-04T14:46:57.630543Z",
"structure_string": "Mg4 Mn2 H48 Cl12 O24\n1.0\n4.973896 -8.615041 0.000000\n4.973896 8.615041 0.000000\n0.000000 0.000000 11.595780\nMg Mn H Cl O\n4 2 48 12 24\ndirect\n0.333333 0.666667 0.998560 Mg\n0.666667 0.333333 0.498560 Mg\n0.000000 0.000000 0.601646 Mg\n0.000000 0.000000 0.101646 Mg\n0.333333 0.666667 0.502579 Mn\n0.666667 0.333333 0.002579 Mn\n0.465243 0.503755 0.908421 H\n0.496245 0.961489 0.908421 H\n0.038511 0.534757 0.908421 H\n0.503755 0.465243 0.408421 H\n0.961489 0.496245 0.408421 H\n0.534757 0.038511 0.408421 H\n0.475474 0.618242 0.812882 H\n0.381758 0.857232 0.812882 H\n0.142768 0.524526 0.812882 H\n0.618242 0.475474 0.312882 H\n0.857232 0.381758 0.312882 H\n0.524526 0.142768 0.312882 H\n0.538163 0.916614 0.113434 H\n0.083386 0.621548 0.113434 H\n0.378452 0.461837 0.113434 H\n0.916614 0.538163 0.613434 H\n0.621548 0.083386 0.613434 H\n0.461837 0.378452 0.613434 H\n0.532635 0.783675 0.186980 H\n0.216325 0.748960 0.186980 H\n0.251040 0.467365 0.186980 H\n0.783675 0.532635 0.686980 H\n0.748960 0.216325 0.686980 H\n0.467365 0.251040 0.686980 H\n0.887635 0.180458 0.519116 H\n0.819542 0.707177 0.519116 H\n0.292823 0.112365 0.519116 H\n0.180458 0.887635 0.019116 H\n0.707177 0.819542 0.019116 H\n0.112365 0.292823 0.019116 H\n0.042740 0.223996 0.452109 H\n0.776004 0.818744 0.452109 H\n0.181256 0.957260 0.452109 H\n0.223996 0.042740 0.952109 H\n0.818744 0.776004 0.952109 H\n0.957260 0.181256 0.952109 H\n0.705786 0.834337 0.692418 H\n0.165663 0.871449 0.692418 H\n0.128551 0.294214 0.692418 H\n0.834337 0.705786 0.192418 H\n0.871449 0.165663 0.192418 H\n0.294214 0.128551 0.192418 H\n0.792903 0.986431 0.770828 H\n0.013569 0.806473 0.770828 H\n0.193527 0.207097 0.770828 H\n0.986431 0.792903 0.270828 H\n0.806473 0.013569 0.270828 H\n0.207097 0.193527 0.270828 H\n0.505281 0.611276 0.635257 Cl\n0.388724 0.894005 0.635257 Cl\n0.105995 0.494719 0.635257 Cl\n0.611276 0.505281 0.135257 Cl\n0.894005 0.388724 0.135257 Cl\n0.494719 0.105995 0.135257 Cl\n0.255737 0.426412 0.375178 Cl\n0.573588 0.829325 0.375178 Cl\n0.170675 0.744263 0.375178 Cl\n0.426412 0.255737 0.875178 Cl\n0.829325 0.573588 0.875178 Cl\n0.744263 0.170675 0.875178 Cl\n0.464292 0.601500 0.897734 O\n0.398500 0.862792 0.897734 O\n0.137208 0.535708 0.897734 O\n0.601500 0.464292 0.397734 O\n0.862792 0.398500 0.397734 O\n0.535708 0.137208 0.397734 O\n0.526089 0.811594 0.105781 O\n0.188406 0.714495 0.105781 O\n0.285505 0.473911 0.105781 O\n0.811594 0.526089 0.605781 O\n0.714495 0.188406 0.605781 O\n0.473911 0.285505 0.605781 O\n0.953611 0.138892 0.492541 O\n0.861108 0.814718 0.492541 O\n0.185282 0.046389 0.492541 O\n0.138892 0.953611 0.992541 O\n0.814718 0.861108 0.992541 O\n0.046389 0.185282 0.992541 O\n0.806339 0.928872 0.707696 O\n0.071128 0.877467 0.707696 O\n0.122533 0.193661 0.707696 O\n0.928872 0.806339 0.207696 O\n0.877467 0.071128 0.207696 O\n0.193661 0.122533 0.207696 O\n",
"nsites": 90,
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"elements": [
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"Mn",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-Mg-Mn-O",
"density": 1.7793993493755091,
"density_atomic": 0.09056460508680064,
"volume": 993.7657202142105,
"volume_molar": 6.649552277325281,
"formula_full": "Mg4 Mn2 H48 Cl12 O24",
"formula_reduced": "Mg2MnH24(ClO2)6",
"formula_anonymous": "AB2C6D12E24",
"energy": -459.58323552,
"energy_per_atom": -5.106480394666667,
"energy_above_hull": null,
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"band_gap": 4.1512,
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"updated_at": "2021-11-28T01:37:47.151000Z",
"spacegroup": 159
},
{
"id": "mp-1198584",
"created_at": "2022-09-04T14:46:57.632503Z",
"structure_string": "Ni3 P2 H16 O16\n1.0\n6.584481 5.007713 0.000000\n-6.584481 5.007713 0.000000\n0.000000 1.196408 4.495597\nNi P H O\n3 2 16 16\ndirect\n0.000000 0.000000 0.500000 Ni\n0.388768 0.611232 0.500000 Ni\n0.611232 0.388768 0.500000 Ni\n0.686854 0.686854 0.886106 P\n0.313146 0.313146 0.113894 P\n0.039503 0.204262 0.862620 H\n0.204262 0.039503 0.862620 H\n0.960497 0.795738 0.137380 H\n0.795738 0.960497 0.137380 H\n0.055088 0.315103 0.542664 H\n0.315103 0.055088 0.542664 H\n0.944912 0.684897 0.457336 H\n0.684897 0.944912 0.457336 H\n0.176158 0.564902 0.979846 H\n0.564902 0.176158 0.979846 H\n0.823842 0.435098 0.020154 H\n0.435098 0.823842 0.020154 H\n0.174212 0.737904 0.770457 H\n0.737904 0.174212 0.770457 H\n0.825788 0.262096 0.229543 H\n0.262096 0.825788 0.229543 H\n0.844290 0.844290 0.887035 O\n0.155710 0.155710 0.112965 O\n0.602955 0.602955 0.216796 O\n0.397045 0.397045 0.783204 O\n0.759225 0.560217 0.729541 O\n0.560217 0.759225 0.729541 O\n0.240775 0.439783 0.270459 O\n0.439783 0.240775 0.270459 O\n0.978337 0.211860 0.692289 O\n0.211860 0.978337 0.692289 O\n0.021663 0.788140 0.307711 O\n0.788140 0.021663 0.307711 O\n0.170711 0.617640 0.774780 O\n0.617640 0.170711 0.774780 O\n0.829289 0.382360 0.225220 O\n0.382360 0.829289 0.225220 O\n",
"nsites": 37,
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"elements": [
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],
"chemical_system": "H-Ni-O-P",
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"density_atomic": 0.12480252614482287,
"volume": 296.4683579967332,
"volume_molar": 4.8253356290335105,
"formula_full": "Ni3 P2 H16 O16",
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"formula_anonymous": "A2B3C16D16",
"energy": -219.66199849,
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"updated_at": "2021-11-28T01:37:46.278000Z",
"spacegroup": 12
},
{
"id": "mp-1200184",
"created_at": "2022-09-04T14:46:57.636277Z",
"structure_string": "Zn2 H28 C4 N20 Cl4 O28\n1.0\n6.641383 0.000000 -4.874217\n-6.549513 0.000000 -5.689014\n0.000000 12.931434 0.000000\nZn H C N Cl O\n2 28 4 20 4 28\ndirect\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.477604 0.143189 0.813120 H\n0.022396 0.356811 0.313120 H\n0.522396 0.856811 0.186880 H\n0.977604 0.643189 0.686880 H\n0.304322 0.930774 0.903701 H\n0.195678 0.569226 0.403701 H\n0.695678 0.069226 0.096299 H\n0.804322 0.430774 0.596299 H\n0.630875 0.404809 0.829820 H\n0.869125 0.095191 0.329820 H\n0.369125 0.595191 0.170180 H\n0.130875 0.904809 0.670180 H\n0.203825 0.975618 0.017309 H\n0.296175 0.524382 0.517308 H\n0.796175 0.024382 0.982692 H\n0.703825 0.475618 0.482691 H\n0.441354 0.419128 0.795437 H\n0.058646 0.080872 0.295437 H\n0.558646 0.580872 0.204563 H\n0.941354 0.919128 0.704563 H\n0.750792 0.412221 0.114485 H\n0.749208 0.087779 0.614485 H\n0.249208 0.587779 0.885515 H\n0.250792 0.912221 0.385515 H\n0.791148 0.398616 0.997957 H\n0.708852 0.101384 0.497957 H\n0.208852 0.601384 0.002043 H\n0.291148 0.898616 0.502043 H\n0.349710 0.163480 0.948958 C\n0.150290 0.336520 0.448958 C\n0.650290 0.836520 0.051042 C\n0.849710 0.663480 0.551042 C\n0.508916 0.381709 0.853604 N\n0.991084 0.118291 0.353604 N\n0.491084 0.618291 0.146396 N\n0.008916 0.881709 0.646396 N\n0.454425 0.217821 0.869735 N\n0.045575 0.282179 0.369735 N\n0.545575 0.782179 0.130265 N\n0.954425 0.717821 0.630265 N\n0.288788 0.009598 0.959453 N\n0.211212 0.490402 0.459453 N\n0.711212 0.990402 0.040547 N\n0.788788 0.509598 0.540547 N\n0.322340 0.279620 0.013435 N\n0.177660 0.220380 0.513435 N\n0.677660 0.720380 0.986565 N\n0.822340 0.779620 0.486565 N\n0.201857 0.250031 0.086958 N\n0.298143 0.249969 0.586958 N\n0.798143 0.749969 0.913042 N\n0.701857 0.750031 0.413042 N\n0.518951 0.171340 0.297068 Cl\n0.981049 0.328660 0.797068 Cl\n0.481049 0.828660 0.702932 Cl\n0.018951 0.671340 0.202932 Cl\n0.179482 0.369220 0.134161 O\n0.320518 0.130780 0.634161 O\n0.820518 0.630780 0.865839 O\n0.679482 0.869220 0.365839 O\n0.118439 0.113975 0.105955 O\n0.381561 0.386025 0.605955 O\n0.881561 0.886025 0.894045 O\n0.618439 0.613975 0.394045 O\n0.699112 0.374504 0.047910 O\n0.800888 0.125496 0.547910 O\n0.300888 0.625496 0.952090 O\n0.199112 0.874504 0.452090 O\n0.389861 0.026751 0.279384 O\n0.110139 0.473249 0.779384 O\n0.610139 0.973249 0.720616 O\n0.889861 0.526751 0.220616 O\n0.460485 0.306802 0.259416 O\n0.039515 0.193198 0.759416 O\n0.539515 0.693198 0.740584 O\n0.960485 0.806802 0.240584 O\n0.556824 0.190031 0.407531 O\n0.943176 0.309969 0.907531 O\n0.443176 0.809969 0.592469 O\n0.056824 0.690031 0.092469 O\n0.670126 0.156669 0.240843 O\n0.829874 0.343331 0.740843 O\n0.329874 0.843331 0.759157 O\n0.170126 0.656669 0.259157 O\n",
"nsites": 86,
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"elements": [
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"C",
"N",
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],
"chemical_system": "C-Cl-H-N-O-Zn",
"density": 1.9840323738979766,
"density_atomic": 0.09540638420589319,
"volume": 901.4071827143811,
"volume_molar": 6.312094112070979,
"formula_full": "Zn2 H28 C4 N20 Cl4 O28",
"formula_reduced": "ZnH14C2N10(ClO7)2",
"formula_anonymous": "AB2C2D10E14F14",
"energy": -494.14851321,
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"updated_at": "2021-11-28T01:37:48.481000Z",
"spacegroup": 14
},
{
"id": "mp-560739",
"created_at": "2022-09-04T14:46:57.639429Z",
"structure_string": "K12 Li12 Te4 O24\n1.0\n6.073841 0.000000 0.000000\n0.000000 9.833974 0.000000\n0.000000 0.000000 11.857585\nK Li Te O\n12 12 4 24\ndirect\n0.750000 0.707463 0.006454 K\n0.750000 0.792537 0.506454 K\n0.750000 0.040899 0.962176 K\n0.750000 0.459101 0.462176 K\n0.250000 0.871947 0.472105 K\n0.250000 0.207463 0.493546 K\n0.250000 0.628053 0.972105 K\n0.750000 0.371947 0.027895 K\n0.750000 0.128053 0.527895 K\n0.250000 0.540899 0.537824 K\n0.250000 0.959101 0.037824 K\n0.250000 0.292537 0.993546 K\n0.250000 0.090669 0.251123 Li\n0.506177 0.835629 0.256626 Li\n0.250000 0.409331 0.751123 Li\n0.493823 0.164371 0.743374 Li\n0.993823 0.664371 0.756626 Li\n0.506177 0.664371 0.756626 Li\n0.493823 0.335629 0.243374 Li\n0.006177 0.335629 0.243374 Li\n0.750000 0.909331 0.748877 Li\n0.993823 0.835629 0.256626 Li\n0.750000 0.590669 0.248877 Li\n0.006177 0.164371 0.743374 Li\n0.250000 0.913103 0.755610 Te\n0.750000 0.086897 0.244390 Te\n0.250000 0.586897 0.255610 Te\n0.750000 0.413103 0.744390 Te\n0.512028 0.161148 0.147073 O\n0.987972 0.161148 0.147073 O\n0.486397 0.514558 0.157893 O\n0.250000 0.737918 0.676079 O\n0.250000 0.090632 0.835516 O\n0.250000 0.762082 0.176079 O\n0.986397 0.014558 0.342107 O\n0.750000 0.590632 0.664484 O\n0.513603 0.485442 0.842107 O\n0.986397 0.485442 0.842107 O\n0.750000 0.237918 0.823921 O\n0.486397 0.985442 0.657893 O\n0.987972 0.338852 0.647073 O\n0.513603 0.014558 0.342107 O\n0.012028 0.661148 0.352927 O\n0.250000 0.409368 0.335516 O\n0.487972 0.661148 0.352927 O\n0.750000 0.262082 0.323921 O\n0.487972 0.838852 0.852927 O\n0.750000 0.909368 0.164484 O\n0.012028 0.838852 0.852927 O\n0.013603 0.514558 0.157893 O\n0.013603 0.985442 0.657893 O\n0.512028 0.338852 0.647073 O\n",
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"formula_full": "K12 Li12 Te4 O24",
"formula_reduced": "K3Li3TeO6",
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"spacegroup": 62
},
{
"id": "mp-1248269",
"created_at": "2022-09-04T14:46:57.639789Z",
"structure_string": "Al2 Co4 O8\n1.0\n4.744037 -0.115274 -2.248846\n-1.443663 4.388220 -2.213076\n0.177028 0.384085 6.090107\nAl Co O\n2 4 8\ndirect\n0.918811 0.174905 0.845144 Al\n0.081189 0.825095 0.154856 Al\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.732579 0.482113 0.833416 O\n0.093501 0.854016 0.829545 O\n0.267421 0.517887 0.166584 O\n0.906499 0.145984 0.170455 O\n0.452910 0.097980 0.307296 O\n0.868367 0.704230 0.308555 O\n0.131633 0.295770 0.691445 O\n0.547090 0.902020 0.692704 O\n",
"nsites": 14,
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"elements": [
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"Co",
"O"
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"chemical_system": "Al-Co-O",
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"volume": 132.8411954671624,
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"formula_full": "Al2 Co4 O8",
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"energy": -100.06956549,
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},
{
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"id": "mp-1201856",
"created_at": "2022-09-04T14:46:57.663401Z",
"structure_string": "Cs6 Np2 H16 O18\n1.0\n-0.227579 0.000000 8.303558\n-6.490031 5.882598 0.362445\n-6.490031 -5.882598 0.362445\nCs Np H O\n6 2 16 18\ndirect\n0.550420 0.611155 0.785363 Cs\n0.949580 0.214637 0.388845 Cs\n0.449580 0.388845 0.214637 Cs\n0.050420 0.785363 0.611155 Cs\n0.250000 0.930640 0.069360 Cs\n0.750000 0.069360 0.930640 Cs\n0.000000 0.500000 0.000000 Np\n0.500000 0.000000 0.500000 Np\n0.919811 0.441847 0.689616 H\n0.580189 0.310384 0.558153 H\n0.080189 0.558153 0.310384 H\n0.419811 0.689616 0.441847 H\n0.189126 0.082597 0.713469 H\n0.310874 0.286531 0.917403 H\n0.810874 0.917403 0.286531 H\n0.689126 0.713469 0.082597 H\n0.062985 0.224118 0.747808 H\n0.437015 0.252192 0.775882 H\n0.937015 0.775882 0.252192 H\n0.562985 0.747808 0.224118 H\n0.163647 0.450924 0.610583 H\n0.336354 0.389417 0.549076 H\n0.836353 0.549076 0.389417 H\n0.663647 0.610583 0.450924 H\n0.881421 0.685137 0.927350 O\n0.618579 0.072650 0.314863 O\n0.118579 0.314863 0.072650 O\n0.381421 0.927350 0.685137 O\n0.198792 0.595642 0.955506 O\n0.301208 0.044494 0.404358 O\n0.801208 0.404358 0.044494 O\n0.698792 0.955506 0.595642 O\n0.017648 0.413791 0.744520 O\n0.482352 0.255480 0.586209 O\n0.982352 0.586209 0.255480 O\n0.517648 0.744520 0.413791 O\n0.076743 0.109058 0.746446 O\n0.423257 0.253554 0.890942 O\n0.923257 0.890942 0.253554 O\n0.576743 0.746446 0.109058 O\n0.250000 0.473503 0.526497 O\n0.750000 0.526497 0.473503 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Cs",
"Np",
"H",
"O"
],
"chemical_system": "Cs-H-Np-O",
"density": 4.132720931819514,
"density_atomic": 0.06634441543104437,
"volume": 633.060065826536,
"volume_molar": 9.077087680814918,
"formula_full": "Cs6 Np2 H16 O18",
"formula_reduced": "Cs3NpH8O9",
"formula_anonymous": "AB3C8D9",
"energy": -253.05814778,
"energy_per_atom": -6.025193994761905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.69214778,
"band_gap": 1.6332,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014172,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.327000Z",
"spacegroup": 15
}
]
}