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{
"id": "mp-23539",
"created_at": "2022-09-04T14:46:57.612446Z",
"structure_string": "K2 Sn4 Cl10\n1.0\n-4.046652 4.046652 7.204170\n4.046652 -4.046652 7.204170\n4.046652 4.046652 -7.204170\nK Sn Cl\n2 4 10\ndirect\n0.750000 0.750000 0.000000 K\n0.250000 0.250000 0.000000 K\n0.674476 0.825524 0.500000 Sn\n0.174476 0.674476 0.848951 Sn\n0.325524 0.174476 0.500000 Sn\n0.825524 0.325524 0.151049 Sn\n0.198603 0.698603 0.161713 Cl\n0.463110 0.963110 0.161713 Cl\n0.801397 0.301397 0.838287 Cl\n0.301397 0.463110 0.500000 Cl\n0.963110 0.801397 0.500000 Cl\n0.698603 0.536890 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n0.000000 0.000000 0.000000 Cl\n0.536890 0.036890 0.838287 Cl\n0.036890 0.198603 0.500000 Cl\n",
"nsites": 16,
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"spacegroup": 140
},
{
"id": "mp-5273",
"created_at": "2022-09-04T14:46:57.782769Z",
"structure_string": "K1 Pr1 Te2\n1.0\n8.374153 -2.327504 0.000000\n8.374153 2.327504 0.000000\n7.727249 0.000000 3.979113\nK Pr Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Pr\n0.261434 0.261434 0.261434 Te\n0.738566 0.738566 0.738566 Te\n",
"nsites": 4,
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],
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"formula_full": "K1 Pr1 Te2",
"formula_reduced": "KPrTe2",
"formula_anonymous": "ABC2",
"energy": -18.67597486,
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"updated_at": "2021-11-28T01:37:51.423000Z",
"spacegroup": 166
},
{
"id": "mp-6571",
"created_at": "2022-09-04T14:46:57.873046Z",
"structure_string": "Ba4 Cu4 As8 O28\n1.0\n8.525002 0.000000 0.000000\n0.000000 6.011724 0.000000\n0.000000 5.541251 13.218504\nBa Cu As O\n4 4 8 28\ndirect\n0.349001 0.501954 0.787203 Ba\n0.849001 0.498046 0.712797 Ba\n0.650999 0.498046 0.212797 Ba\n0.150999 0.501954 0.287203 Ba\n0.358751 0.152988 0.121079 Cu\n0.141249 0.152988 0.621079 Cu\n0.641249 0.847012 0.878921 Cu\n0.858751 0.847012 0.378921 Cu\n0.465814 0.905441 0.342874 As\n0.680568 0.164591 0.005494 As\n0.034186 0.905441 0.842874 As\n0.534186 0.094559 0.657126 As\n0.319432 0.835409 0.994506 As\n0.819432 0.164591 0.505494 As\n0.180568 0.835409 0.494506 As\n0.965814 0.094559 0.157126 As\n0.588098 0.200107 0.106404 O\n0.088098 0.799893 0.393596 O\n0.411902 0.799893 0.893596 O\n0.911902 0.200107 0.606404 O\n0.649418 0.872656 0.013034 O\n0.149418 0.127344 0.486966 O\n0.350582 0.127344 0.986966 O\n0.850582 0.872656 0.513034 O\n0.658201 0.392898 0.892221 O\n0.158201 0.607102 0.607779 O\n0.341799 0.607102 0.107779 O\n0.841799 0.392898 0.392221 O\n0.886587 0.172941 0.033235 O\n0.386587 0.827059 0.466765 O\n0.113413 0.827059 0.966765 O\n0.613413 0.172941 0.533235 O\n0.627310 0.836588 0.738913 O\n0.127310 0.163412 0.761087 O\n0.372690 0.163412 0.261087 O\n0.872690 0.836588 0.238913 O\n0.443506 0.666655 0.310027 O\n0.943506 0.333345 0.189973 O\n0.556494 0.333345 0.689973 O\n0.056494 0.666655 0.810027 O\n0.346316 0.001499 0.651192 O\n0.846316 0.998501 0.848808 O\n0.653684 0.998501 0.348808 O\n0.153684 0.001499 0.151192 O\n",
"nsites": 44,
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"elements": [
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"As",
"O"
],
"chemical_system": "As-Ba-Cu-O",
"density": 4.536741365443651,
"density_atomic": 0.06494965467557262,
"volume": 677.4477896731339,
"volume_molar": 9.272013515823835,
"formula_full": "Ba4 Cu4 As8 O28",
"formula_reduced": "BaCuAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -286.6642191,
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},
{
"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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"H",
"O"
],
"chemical_system": "H-Ni-O-P",
"density": 2.8573571229763357,
"density_atomic": 0.12480252614482287,
"volume": 296.4683579967332,
"volume_molar": 4.8253356290335105,
"formula_full": "Ni3 P2 H16 O16",
"formula_reduced": "Ni3P2(HO)16",
"formula_anonymous": "A2B3C16D16",
"energy": -219.66199849,
"energy_per_atom": -5.93681077,
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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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"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",
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"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",
"nsites": 52,
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"volume": 708.2534865265742,
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"formula_full": "K12 Li12 Te4 O24",
"formula_reduced": "K3Li3TeO6",
"formula_anonymous": "AB3C3D6",
"energy": -269.3178356,
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{
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