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{
"id": "mp-1193912",
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{
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{
"id": "mp-1223264",
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"structure_string": "La2 Fe1 As2 Ru1 O2\n1.0\n4.050036 0.000000 0.000000\n0.000000 4.050036 0.000000\n0.000000 0.000000 9.097663\nLa Fe As Ru O\n2 1 2 1 2\ndirect\n0.500000 0.000000 0.863861 La\n0.000000 0.500000 0.136139 La\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.332590 As\n0.000000 0.500000 0.667410 As\n0.000000 0.000000 0.500000 Ru\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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{
"id": "mp-5129",
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"structure_string": "Y1 Co2 Si2\n1.0\n-1.941234 1.941234 4.886342\n1.941234 -1.941234 4.886342\n1.941234 1.941234 -4.886342\nY Co Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.628527 0.628527 0.000000 Si\n0.371473 0.371473 0.000000 Si\n",
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{
"id": "mp-1009221",
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"structure_string": "Na1 N1\n1.0\n0.000000 2.499920 2.499920\n2.499920 0.000000 2.499920\n2.499920 2.499920 0.000000\nNa N\n1 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 N\n",
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{
"id": "mp-24172",
"created_at": "2022-09-04T14:39:13.534105Z",
"structure_string": "H8 S4 O16\n1.0\n4.651632 0.000000 0.000000\n0.000000 8.067354 0.000000\n0.000000 2.864733 8.749416\nH S O\n8 4 16\ndirect\n0.291553 0.433192 0.399781 H\n0.791553 0.566808 0.100219 H\n0.708447 0.566808 0.600219 H\n0.208447 0.433192 0.899781 H\n0.846937 0.853277 0.686323 H\n0.346937 0.146723 0.813677 H\n0.153063 0.146723 0.313677 H\n0.653063 0.853277 0.186323 H\n0.564999 0.269872 0.313343 S\n0.064999 0.730128 0.186657 S\n0.435001 0.730128 0.686657 S\n0.935001 0.269872 0.813343 S\n0.363175 0.120516 0.302448 O\n0.564355 0.665210 0.557921 O\n0.935645 0.665210 0.057921 O\n0.064355 0.334790 0.942079 O\n0.939776 0.410988 0.669514 O\n0.439776 0.589012 0.830486 O\n0.060224 0.589012 0.330486 O\n0.560224 0.410988 0.169514 O\n0.663785 0.189046 0.868114 O\n0.163785 0.810954 0.631886 O\n0.336215 0.810954 0.131886 O\n0.836215 0.189046 0.368114 O\n0.636825 0.879484 0.697552 O\n0.136825 0.120516 0.802448 O\n0.435645 0.334790 0.442079 O\n0.863175 0.879484 0.197552 O\n",
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{
"id": "mp-1210589",
"created_at": "2022-09-04T14:39:12.505023Z",
"structure_string": "Na2 Ca5 Ti1 Si4 O16 F2\n1.0\n5.775717 0.000000 0.000000\n-0.010849 7.453219 0.000000\n-2.001392 -1.904523 9.405601\nNa Ca Ti Si O F\n2 5 1 4 16 2\ndirect\n0.560288 0.588640 0.380634 Na\n0.062320 0.830331 0.384245 Na\n0.845939 0.422731 0.747923 Ca\n0.563440 0.091206 0.390680 Ca\n0.275942 0.241611 0.017528 Ca\n0.281180 0.739997 0.022039 Ca\n0.847455 0.923626 0.747131 Ca\n0.044767 0.342425 0.398619 Ti\n0.318827 0.684095 0.670741 Si\n0.815765 0.548059 0.108378 Si\n0.814896 0.979511 0.099151 Si\n0.311056 0.115469 0.663709 Si\n0.992112 0.477334 0.001329 O\n0.128873 0.186648 0.767144 O\n0.589060 0.171630 0.724323 O\n0.536204 0.000228 0.033384 O\n0.847363 0.775758 0.144518 O\n0.888074 0.118282 0.257265 O\n0.536193 0.491872 0.049218 O\n0.236203 0.164103 0.503775 O\n0.594878 0.670701 0.744477 O\n0.997147 0.993375 0.995438 O\n0.298916 0.279012 0.268598 O\n0.810822 0.352398 0.495219 O\n0.897947 0.501287 0.268777 O\n0.131573 0.667347 0.771831 O\n0.252444 0.545452 0.512777 O\n0.278141 0.887655 0.626044 O\n0.366328 0.822181 0.267071 F\n0.756649 0.874236 0.501935 F\n",
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"formula_full": "Na2 Ca5 Ti1 Si4 O16 F2",
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{
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{
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{
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"id": "mp-1197974",
"created_at": "2022-09-04T14:39:12.515033Z",
"structure_string": "Cd4 C12 N4 O24\n1.0\n8.719286 0.000000 0.000000\n0.000000 11.204965 0.000000\n0.000000 0.000000 12.904265\nCd C N O\n4 12 4 24\ndirect\n0.607856 0.501691 0.996965 Cd\n0.392144 0.498309 0.496965 Cd\n0.892144 0.001691 0.496965 Cd\n0.107856 0.998309 0.996965 Cd\n0.409019 0.815644 0.074503 C\n0.590981 0.184356 0.574503 C\n0.090981 0.315644 0.574503 C\n0.909019 0.684356 0.074503 C\n0.688836 0.549408 0.740877 C\n0.311164 0.450592 0.240877 C\n0.811164 0.049408 0.240877 C\n0.188836 0.950592 0.740877 C\n0.276730 0.318150 0.955749 C\n0.723270 0.681850 0.455749 C\n0.223270 0.818150 0.455749 C\n0.776730 0.181850 0.955749 C\n0.329615 0.157711 0.293317 N\n0.670385 0.842289 0.793317 N\n0.170385 0.657711 0.793317 N\n0.829615 0.342289 0.293317 N\n0.386269 0.750768 0.004122 O\n0.613731 0.249232 0.504122 O\n0.113731 0.250768 0.504122 O\n0.886269 0.749232 0.004122 O\n0.432696 0.879245 0.145385 O\n0.567304 0.120755 0.645385 O\n0.067304 0.379245 0.645385 O\n0.932696 0.620755 0.145385 O\n0.820953 0.542413 0.757755 O\n0.179047 0.457587 0.257755 O\n0.679047 0.042413 0.257755 O\n0.320953 0.957587 0.757755 O\n0.556464 0.555521 0.722638 O\n0.443536 0.444479 0.222638 O\n0.943536 0.055521 0.222638 O\n0.056464 0.944479 0.722638 O\n0.250656 0.374878 0.881330 O\n0.749344 0.625122 0.381330 O\n0.249344 0.874878 0.381330 O\n0.750656 0.125122 0.881330 O\n0.301466 0.261005 0.030461 O\n0.698534 0.738995 0.530461 O\n0.198534 0.761005 0.530461 O\n0.801466 0.238995 0.030461 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Cd",
"C",
"N",
"O"
],
"chemical_system": "C-Cd-N-O",
"density": 1.3616156652851867,
"density_atomic": 0.03490020484039751,
"volume": 1260.7375859602216,
"volume_molar": 17.255316372897852,
"formula_full": "Cd4 C12 N4 O24",
"formula_reduced": "CdC3NO6",
"formula_anonymous": "ABC3D6",
"energy": -306.68855174000004,
"energy_per_atom": -6.970194357727274,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.75655174,
"band_gap": 1.6183,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.614000Z",
"spacegroup": 33
},
{
"id": "mp-504498",
"created_at": "2022-09-04T14:39:12.517030Z",
"structure_string": "K4 Cd2 Pb2\n1.0\n4.363780 -5.581884 0.000000\n4.363780 5.581884 0.000000\n0.000000 0.000000 6.658774\nK Cd Pb\n4 2 2\ndirect\n0.978904 0.321219 0.750000 K\n0.678781 0.021096 0.250000 K\n0.322779 0.961865 0.750000 K\n0.038135 0.677221 0.250000 K\n0.508087 0.491913 0.000000 Cd\n0.508087 0.491913 0.500000 Cd\n0.776882 0.770653 0.750000 Pb\n0.229347 0.223118 0.250000 Pb\n",
"nsites": 8,
"nelements": 3,
"elements": [
"K",
"Cd",
"Pb"
],
"chemical_system": "Cd-K-Pb",
"density": 4.072717097793799,
"density_atomic": 0.024661646129484478,
"volume": 324.39034920850315,
"volume_molar": 24.41905430148951,
"formula_full": "K4 Cd2 Pb2",
"formula_reduced": "K2CdPb",
"formula_anonymous": "ABC2",
"energy": -15.1328584,
"energy_per_atom": -1.8916073,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.1328584,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013019,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.553000Z",
"spacegroup": 40
}
]
}