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{
"id": "mp-1094552",
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{
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{
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"formula_full": "Al5 P5 O20",
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{
"id": "mp-1225300",
"created_at": "2022-09-04T14:46:54.768461Z",
"structure_string": "Dy2 Al3 Co1\n1.0\n4.628565 -2.738341 0.000000\n4.628565 2.738341 0.000000\n3.008514 0.000000 4.457687\nDy Al Co\n2 3 1\ndirect\n0.626519 0.626519 0.626519 Dy\n0.373481 0.373481 0.373481 Dy\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Co\n",
"nsites": 6,
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"density": 6.831474509850874,
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"formula_full": "Dy2 Al3 Co1",
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"updated_at": "2021-11-28T01:37:48.172000Z",
"spacegroup": 166
},
{
"id": "mp-4007",
"created_at": "2022-09-04T14:46:54.785904Z",
"structure_string": "Nd1 Si2 Ni2\n1.0\n-2.024539 2.024539 4.807098\n2.024539 -2.024539 4.807098\n2.024539 2.024539 -4.807098\nNd Si Ni\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.630116 0.630116 0.000000 Si\n0.369884 0.369884 0.000000 Si\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n",
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"volume": 78.81252866215348,
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"formula_full": "Nd1 Si2 Ni2",
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"updated_at": "2021-11-28T01:37:43.430000Z",
"spacegroup": 139
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{
"id": "mp-962073",
"created_at": "2022-09-04T14:46:39.469490Z",
"structure_string": "K1 Ba1 Sn1\n1.0\n0.000000 4.036263 4.036263\n4.036263 0.000000 4.036263\n4.036263 4.036263 0.000000\nK Ba Sn\n1 1 1\ndirect\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Sn\n",
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"formula_full": "K1 Ba1 Sn1",
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},
{
"id": "mp-1186725",
"created_at": "2022-09-04T14:46:57.942034Z",
"structure_string": "Pr3 Pd1\n1.0\n-2.301063 2.301063 5.463680\n2.301063 -2.301063 5.463680\n2.301063 2.301063 -5.463680\nPr Pd\n3 1\ndirect\n0.750000 0.250000 0.499999 Pr\n0.250000 0.750000 0.499999 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Pd\n",
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"spacegroup": 139
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{
"id": "mp-1187527",
"created_at": "2022-09-04T14:47:00.061279Z",
"structure_string": "Tl1 Ag1 Pd2\n1.0\n0.000000 3.297683 3.297683\n3.297683 0.000000 3.297683\n3.297683 3.297683 0.000000\nTl Ag Pd\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Tl\n0.250000 0.250000 0.250000 Ag\n0.000000 0.000000 0.000000 Pd\n0.499999 0.499999 0.499999 Pd\n",
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{
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"structure_string": "Hf4 Zr4 O16\n1.0\n3.622145 6.312261 0.000000\n-3.622145 6.312261 0.000000\n0.000000 4.153058 5.935088\nHf Zr O\n4 4 16\ndirect\n0.135913 0.135913 0.621676 Hf\n0.636350 0.134852 0.123408 Hf\n0.134852 0.636350 0.123408 Hf\n0.134991 0.134991 0.123669 Hf\n0.133491 0.634892 0.625507 Zr\n0.634052 0.634052 0.126583 Zr\n0.634545 0.634545 0.625280 Zr\n0.634892 0.133491 0.625507 Zr\n0.052819 0.505229 0.984057 O\n0.744997 0.744997 0.250183 O\n0.260306 0.793572 0.733212 O\n0.491803 0.491803 0.537378 O\n0.989286 0.989286 0.043535 O\n0.239797 0.239797 0.756037 O\n0.766159 0.288828 0.226142 O\n0.992873 0.992873 0.494760 O\n0.010281 0.547571 0.476289 O\n0.743252 0.743252 0.779475 O\n0.288828 0.766159 0.226142 O\n0.488541 0.488541 0.999537 O\n0.241692 0.241692 0.281215 O\n0.793572 0.260306 0.733212 O\n0.505229 0.052819 0.984057 O\n0.547571 0.010281 0.476289 O\n",
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{
"id": "mp-1200184",
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"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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"formula_full": "Zn2 H28 C4 N20 Cl4 O28",
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{
"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,
"nelements": 4,
"elements": [
"K",
"Li",
"Te",
"O"
],
"chemical_system": "K-Li-O-Te",
"density": 3.3922359015472963,
"density_atomic": 0.07342004097292773,
"volume": 708.2534865265742,
"volume_molar": 8.202311903122679,
"formula_full": "K12 Li12 Te4 O24",
"formula_reduced": "K3Li3TeO6",
"formula_anonymous": "AB3C3D6",
"energy": -269.3178356,
"energy_per_atom": -5.179189146153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.8298356,
"band_gap": 2.5626,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.678000Z",
"spacegroup": 62
},
{
"id": "mp-1026827",
"created_at": "2022-09-04T14:46:57.650316Z",
"structure_string": "K1 Mg14 B1\n1.0\n6.368279 0.000000 -0.000000\n-3.184140 5.515091 -0.000000\n-0.000000 -0.000000 10.580103\nK Mg B\n1 14 1\ndirect\n0.166667 0.333333 0.125000 K\n0.175198 0.837598 0.125000 Mg\n0.157793 0.828896 0.625000 Mg\n0.662402 0.324802 0.125000 Mg\n0.671104 0.342207 0.625000 Mg\n0.662402 0.837598 0.125000 Mg\n0.671104 0.828896 0.625000 Mg\n0.330043 0.169957 0.403264 Mg\n0.330043 0.169957 0.846736 Mg\n0.330043 0.660087 0.403264 Mg\n0.330043 0.660087 0.846736 Mg\n0.839913 0.169957 0.403264 Mg\n0.839913 0.169957 0.846736 Mg\n0.833333 0.666667 0.365859 Mg\n0.833333 0.666667 0.884141 Mg\n0.166667 0.333333 0.625000 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Mg",
"B"
],
"chemical_system": "B-K-Mg",
"density": 1.7436072343821967,
"density_atomic": 0.04305814562374811,
"volume": 371.59054966769,
"volume_molar": 13.986066219903753,
"formula_full": "K1 Mg14 B1",
"formula_reduced": "KMg14B",
"formula_anonymous": "ABC14",
"energy": -25.61622931,
"energy_per_atom": -1.601014331875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.61622931,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.22e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.249000Z",
"spacegroup": 187
}
]
}