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{
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{
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},
{
"id": "mp-867201",
"created_at": "2022-09-04T14:41:22.346113Z",
"structure_string": "Ca1 In1 Hg2\n1.0\n0.000000 3.711863 3.711863\n3.711863 0.000000 3.711863\n3.711863 3.711863 0.000000\nCa In Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 In\n0.750000 0.750000 0.750000 Hg\n0.250000 0.250000 0.250000 Hg\n",
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{
"id": "mp-1206996",
"created_at": "2022-09-04T14:40:17.043207Z",
"structure_string": "La3 Al1 O1\n1.0\n5.037775 0.000000 0.000000\n0.000000 5.037775 0.000000\n0.000000 0.000000 5.037775\nLa Al O\n3 1 1\ndirect\n0.500000 0.000000 0.000000 La\n0.000000 0.500000 0.000000 La\n0.000000 0.000000 0.500000 La\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 O\n",
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{
"id": "mp-1197692",
"created_at": "2022-09-04T14:45:19.570017Z",
"structure_string": "Tb24 Ga16\n1.0\n-5.836755 5.836755 7.506022\n5.836755 -5.836755 7.506022\n5.836755 5.836755 -7.506022\nTb Ga\n24 16\ndirect\n0.147228 0.647228 0.500000 Tb\n0.647228 0.147228 0.500000 Tb\n0.852772 0.352772 0.500000 Tb\n0.352772 0.852772 0.500000 Tb\n0.668342 0.168342 0.836685 Tb\n0.331658 0.831658 0.163315 Tb\n0.168342 0.331658 0.500000 Tb\n0.831658 0.668342 0.500000 Tb\n0.066861 0.931347 0.270393 Tb\n0.660954 0.796468 0.729607 Tb\n0.566861 0.296468 0.135514 Tb\n0.160954 0.431347 0.864486 Tb\n0.796468 0.066861 0.135514 Tb\n0.931347 0.660954 0.864486 Tb\n0.431347 0.566861 0.270393 Tb\n0.296468 0.160954 0.729607 Tb\n0.933139 0.068653 0.729607 Tb\n0.339046 0.203532 0.270393 Tb\n0.433139 0.703532 0.864486 Tb\n0.839046 0.568653 0.135514 Tb\n0.203532 0.933139 0.864486 Tb\n0.068653 0.339046 0.135514 Tb\n0.568653 0.433139 0.729607 Tb\n0.703532 0.839046 0.270393 Tb\n0.750000 0.750000 0.000000 Ga\n0.250000 0.250000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.116373 0.616373 0.732747 Ga\n0.883627 0.383627 0.267253 Ga\n0.616373 0.883627 0.500000 Ga\n0.383627 0.116373 0.500000 Ga\n0.878842 0.378842 0.855930 Ga\n0.522912 0.022912 0.144070 Ga\n0.378842 0.522912 0.500000 Ga\n0.022912 0.878842 0.500000 Ga\n0.121158 0.621158 0.144070 Ga\n0.477088 0.977088 0.855930 Ga\n0.621158 0.477088 0.500000 Ga\n0.977088 0.121158 0.500000 Ga\n",
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{
"id": "mp-1209780",
"created_at": "2022-09-04T14:47:20.734441Z",
"structure_string": "Pu8 Co2\n1.0\n0.000000 5.037941 5.037941\n5.037941 0.000000 5.037941\n5.037941 5.037941 0.000000\nPu Co\n8 2\ndirect\n0.389958 0.389958 0.389958 Pu\n0.389958 0.389958 0.830125 Pu\n0.389958 0.830125 0.389958 Pu\n0.860042 0.860042 0.419875 Pu\n0.860042 0.860042 0.860042 Pu\n0.830125 0.389958 0.389958 Pu\n0.860042 0.419875 0.860042 Pu\n0.419875 0.860042 0.860042 Pu\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.250000 Co\n",
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"formula_full": "Pu8 Co2",
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{
"id": "mp-1191256",
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"structure_string": "Ca10 Cd5 As10\n1.0\n2.164784 10.842754 0.000000\n-2.164784 10.842754 0.000000\n0.000000 4.943924 13.619021\nCa Cd As\n10 5 10\ndirect\n0.981006 0.981006 0.614785 Ca\n0.837597 0.837597 0.502481 Ca\n0.809711 0.809711 0.769535 Ca\n0.435735 0.435735 0.213012 Ca\n0.404923 0.404923 0.935804 Ca\n0.277037 0.277037 0.192903 Ca\n0.173892 0.173892 0.579386 Ca\n0.148120 0.148120 0.851622 Ca\n0.114451 0.114451 0.123370 Ca\n0.105731 0.105731 0.366261 Ca\n0.000254 0.000254 0.000351 Cd\n0.764949 0.764949 0.031661 Cd\n0.718505 0.718505 0.382931 Cd\n0.565614 0.565614 0.730766 Cd\n0.472893 0.472893 0.438234 Cd\n0.992278 0.992278 0.810501 As\n0.982477 0.982477 0.322621 As\n0.872613 0.872613 0.106754 As\n0.696811 0.696811 0.700866 As\n0.673003 0.673003 0.221774 As\n0.585750 0.585750 0.519121 As\n0.569889 0.569889 0.021093 As\n0.381212 0.381212 0.622229 As\n0.290398 0.290398 0.390511 As\n0.264432 0.264432 0.926009 As\n",
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{
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"created_at": "2022-09-04T14:46:17.966774Z",
"structure_string": "B32 Cl32\n1.0\n8.267917 0.000000 0.000000\n0.000000 13.569226 0.000000\n0.000000 0.000000 14.588825\nB Cl\n32 32\ndirect\n0.486365 0.062673 0.353253 B\n0.986365 0.437327 0.646747 B\n0.513635 0.562673 0.146747 B\n0.013635 0.937327 0.853253 B\n0.623984 0.101871 0.431716 B\n0.123984 0.398129 0.568284 B\n0.376016 0.601871 0.068284 B\n0.876016 0.898129 0.931716 B\n0.864041 0.111206 0.930790 B\n0.364041 0.388794 0.069210 B\n0.135959 0.611206 0.569210 B\n0.635959 0.888794 0.430790 B\n0.743046 0.071687 0.844090 B\n0.243046 0.428313 0.155910 B\n0.256954 0.571687 0.655910 B\n0.756954 0.928313 0.344090 B\n0.987373 0.005257 0.955089 B\n0.487373 0.494743 0.044911 B\n0.012627 0.505257 0.544911 B\n0.512627 0.994743 0.455089 B\n0.693514 0.053765 0.327062 B\n0.193514 0.446235 0.672938 B\n0.306486 0.553765 0.172938 B\n0.806486 0.946235 0.827062 B\n0.747974 0.003897 0.946803 B\n0.247974 0.496103 0.053197 B\n0.252026 0.503897 0.553197 B\n0.752026 0.996103 0.446803 B\n0.953766 0.062540 0.831322 B\n0.453766 0.437460 0.168678 B\n0.046234 0.562540 0.668678 B\n0.546234 0.937460 0.331322 B\n0.324759 0.124821 0.305459 Cl\n0.824759 0.375179 0.694541 Cl\n0.675241 0.624821 0.194541 Cl\n0.175241 0.875179 0.805459 Cl\n0.640093 0.215352 0.484543 Cl\n0.140093 0.284648 0.515457 Cl\n0.359907 0.715352 0.015457 Cl\n0.859907 0.784648 0.984543 Cl\n0.871088 0.224900 0.983767 Cl\n0.371088 0.275100 0.016233 Cl\n0.128912 0.724900 0.516233 Cl\n0.628912 0.775100 0.483767 Cl\n0.592108 0.133801 0.785927 Cl\n0.092108 0.366199 0.214073 Cl\n0.407892 0.633801 0.714073 Cl\n0.907892 0.866199 0.285927 Cl\n0.127244 0.025999 0.044175 Cl\n0.627244 0.474001 0.955825 Cl\n0.872756 0.525999 0.455825 Cl\n0.372756 0.974001 0.544175 Cl\n0.804907 0.114012 0.240702 Cl\n0.304907 0.385988 0.759298 Cl\n0.195093 0.614012 0.259298 Cl\n0.695093 0.885988 0.740702 Cl\n0.910470 0.017833 0.524886 Cl\n0.410470 0.482167 0.475114 Cl\n0.089530 0.517833 0.975114 Cl\n0.589530 0.982167 0.024886 Cl\n0.081700 0.121652 0.751950 Cl\n0.581700 0.378348 0.248050 Cl\n0.918300 0.621652 0.748050 Cl\n0.418300 0.878348 0.251950 Cl\n",
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{
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{
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{
"id": "mp-1212932",
"created_at": "2022-09-04T14:46:37.180856Z",
"structure_string": "Ru6 N36 Cl18\n1.0\n10.702167 5.926999 0.000000\n-10.702167 5.926999 0.000000\n0.000000 4.916135 12.095300\nRu N Cl\n6 36 18\ndirect\n0.623540 0.376460 0.000000 Ru\n0.376460 0.623540 0.000000 Ru\n0.876803 0.123197 0.500000 Ru\n0.123197 0.876803 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.233467 0.817629 0.352499 N\n0.766533 0.182371 0.647501 N\n0.182371 0.766533 0.647501 N\n0.817629 0.233467 0.352499 N\n0.380544 0.380544 0.423543 N\n0.619456 0.619456 0.576457 N\n0.598445 0.401555 0.500000 N\n0.401555 0.598445 0.500000 N\n0.590411 0.454771 0.109024 N\n0.409589 0.545229 0.890976 N\n0.545229 0.409589 0.890976 N\n0.454771 0.590411 0.109024 N\n0.700595 0.915369 0.056206 N\n0.299405 0.084631 0.943794 N\n0.084631 0.299405 0.943794 N\n0.915369 0.700595 0.056206 N\n0.806130 0.940925 0.038309 N\n0.193870 0.059075 0.961691 N\n0.059075 0.193870 0.961691 N\n0.940925 0.806130 0.038309 N\n0.985741 0.985741 0.158582 N\n0.014259 0.014259 0.841418 N\n0.805008 0.965045 0.590349 N\n0.194992 0.034955 0.409651 N\n0.034955 0.194992 0.409651 N\n0.965045 0.805008 0.590349 N\n0.617095 0.617095 0.363415 N\n0.382905 0.382905 0.636585 N\n0.540827 0.204044 0.057355 N\n0.459173 0.795956 0.942645 N\n0.795956 0.459173 0.942645 N\n0.204044 0.540827 0.057355 N\n0.763632 0.107080 0.392525 N\n0.236368 0.892920 0.607475 N\n0.892920 0.236368 0.607475 N\n0.107080 0.763632 0.392525 N\n0.741573 0.001889 0.308993 Cl\n0.258427 0.998111 0.691007 Cl\n0.998111 0.258427 0.691007 Cl\n0.001889 0.741573 0.308993 Cl\n0.528485 0.528485 0.151657 Cl\n0.471515 0.471515 0.848343 Cl\n0.323911 0.911875 0.212178 Cl\n0.676089 0.088125 0.787822 Cl\n0.088125 0.676089 0.787822 Cl\n0.911875 0.323911 0.212178 Cl\n0.621431 0.338915 0.399947 Cl\n0.378569 0.661085 0.600053 Cl\n0.661085 0.378569 0.600053 Cl\n0.338915 0.621431 0.399947 Cl\n0.889630 0.889630 0.810079 Cl\n0.110370 0.110370 0.189921 Cl\n0.763492 0.763492 0.507871 Cl\n0.236508 0.236508 0.492129 Cl\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ru",
"N",
"Cl"
],
"chemical_system": "Cl-N-Ru",
"density": 1.8925170419094954,
"density_atomic": 0.039101915471742334,
"volume": 1534.4516828941544,
"volume_molar": 15.401140039679134,
"formula_full": "Ru6 N36 Cl18",
"formula_reduced": "Ru(N2Cl)3",
"formula_anonymous": "AB3C6",
"energy": -352.75422465,
"energy_per_atom": -5.8792370775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.70622465,
"band_gap": 0.0069,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9634158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.397000Z",
"spacegroup": 12
},
{
"id": "mp-643141",
"created_at": "2022-09-04T14:43:55.136513Z",
"structure_string": "K2 Si2 Pb2 O1\n1.0\n2.772639 -4.802351 0.000000\n2.772639 4.802351 0.000000\n0.000000 0.000000 6.722568\nK Si Pb O\n2 2 2 1\ndirect\n0.666667 0.333333 0.500000 K\n0.333333 0.666667 0.500000 K\n0.000000 0.000000 0.766716 Si\n0.000000 0.000000 0.233284 Si\n0.666667 0.333333 0.000000 Pb\n0.333333 0.666667 0.000000 Pb\n0.000000 0.000000 0.500000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"K",
"Si",
"Pb",
"O"
],
"chemical_system": "K-O-Pb-Si",
"density": 5.238488363200943,
"density_atomic": 0.03910079734227392,
"volume": 179.0244822560673,
"volume_molar": 15.401580451887996,
"formula_full": "K2 Si2 Pb2 O1",
"formula_reduced": "K2Si2Pb2O",
"formula_anonymous": "AB2C2D2",
"energy": -26.949273530000003,
"energy_per_atom": -3.849896218571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.40427353,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032551,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.483000Z",
"spacegroup": 191
}
]
}