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{
"id": "mp-978494",
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{
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"updated_at": "2021-11-28T01:35:03.675000Z",
"spacegroup": 227
},
{
"id": "mp-1183617",
"created_at": "2022-09-04T14:40:40.115780Z",
"structure_string": "Ca1 In1 Ag2\n1.0\n0.000000 3.546107 3.546107\n3.546107 0.000000 3.546107\n3.546107 3.546107 0.000000\nCa In Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n",
"nsites": 4,
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"density": 6.90091973542097,
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"formula_full": "Ca1 In1 Ag2",
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"updated_at": "2021-11-28T01:35:07.162000Z",
"spacegroup": 225
},
{
"id": "mp-1234402",
"created_at": "2022-09-04T14:40:40.142224Z",
"structure_string": "Sr4 Ca1 Y2 Ru2 O12\n1.0\n6.030984 -0.219085 -0.151991\n-0.234918 6.211339 0.141753\n-0.200338 0.204956 8.260678\nSr Ca Y Ru O\n4 1 2 2 12\ndirect\n0.486285 0.544004 0.258081 Sr\n0.021862 0.072379 0.256680 Sr\n0.130674 0.878822 0.700956 Sr\n0.417586 0.429804 0.760065 Sr\n0.859719 0.171694 0.837143 Ca\n0.559326 0.980294 0.490079 Y\n0.957428 0.582905 0.021309 Y\n0.474985 0.009082 0.005734 Ru\n0.002086 0.492228 0.497139 Ru\n0.947844 0.515766 0.749167 O\n0.527551 0.025243 0.755303 O\n0.070283 0.476952 0.262906 O\n0.423237 0.985692 0.241499 O\n0.835389 0.780540 0.456348 O\n0.671654 0.315259 0.026212 O\n0.164042 0.224209 0.547730 O\n0.302543 0.720157 0.971864 O\n0.200858 0.165535 0.959111 O\n0.309298 0.676806 0.522882 O\n0.770273 0.860506 0.040128 O\n0.721244 0.310872 0.467788 O\n",
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"elements": [
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"formula_full": "Sr4 Ca1 Y2 Ru2 O12",
"formula_reduced": "Sr4CaY2(RuO6)2",
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"energy": -156.89566046,
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},
{
"id": "mp-1209490",
"created_at": "2022-09-04T14:40:40.519929Z",
"structure_string": "Rb2 Li1 S2\n1.0\n5.351181 0.000000 0.000000\n0.000000 5.351181 0.000000\n0.000000 0.000000 14.956897\nRb Li S\n2 1 2\ndirect\n0.500000 0.500000 0.651646 Rb\n0.500000 0.500000 0.348354 Rb\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.154035 S\n0.500000 0.500000 0.845965 S\n",
"nsites": 5,
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"elements": [
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],
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"density_atomic": 0.011674256188370827,
"volume": 428.29281106411656,
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"formula_full": "Rb2 Li1 S2",
"formula_reduced": "Rb2LiS2",
"formula_anonymous": "AB2C2",
"energy": -12.79474561,
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"updated_at": "2021-11-28T01:35:05.349000Z",
"spacegroup": 123
},
{
"id": "mp-755645",
"created_at": "2022-09-04T14:40:40.520173Z",
"structure_string": "Li4 Ti1 Fe5 O12\n1.0\n4.451558 2.582636 0.000000\n-4.451558 2.582636 0.000000\n0.000000 0.201326 10.265417\nLi Ti Fe O\n4 1 5 12\ndirect\n0.645050 0.134897 0.750405 Li\n0.865103 0.354950 0.249595 Li\n0.134897 0.645050 0.750405 Li\n0.354950 0.865103 0.249595 Li\n0.000000 0.000000 0.000000 Ti\n0.835669 0.164331 0.500000 Fe\n0.336502 0.663498 0.000000 Fe\n0.663498 0.336502 0.000000 Fe\n0.164331 0.835669 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.672488 0.008880 0.107962 O\n0.991120 0.327512 0.892038 O\n0.517051 0.182188 0.393214 O\n0.182188 0.517051 0.393214 O\n0.817812 0.482949 0.606786 O\n0.184938 0.184938 0.594945 O\n0.482949 0.817812 0.606786 O\n0.008880 0.672488 0.107962 O\n0.315065 0.315065 0.097137 O\n0.327512 0.991120 0.892038 O\n0.684935 0.684935 0.902863 O\n0.815062 0.815062 0.405055 O\n",
"nsites": 22,
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"elements": [
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"Fe",
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],
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"volume": 236.03794682240235,
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"formula_full": "Li4 Ti1 Fe5 O12",
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"spacegroup": 12
},
{
"id": "mp-1039695",
"created_at": "2022-09-04T14:40:40.523635Z",
"structure_string": "Na1 Mg30 Ga1 O32\n1.0\n8.528938 0.000000 0.000000\n0.000000 8.528938 0.000000\n0.000000 0.000000 8.533219\nNa Mg Ga O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.246262 0.246262 0.000000 Mg\n0.246262 0.753738 0.000000 Mg\n0.753738 0.246262 0.000000 Mg\n0.753738 0.753738 0.000000 Mg\n0.248721 0.248721 0.500000 Mg\n0.248721 0.751279 0.500000 Mg\n0.751279 0.248721 0.500000 Mg\n0.751279 0.751279 0.500000 Mg\n0.000000 0.247721 0.249021 Mg\n0.000000 0.752279 0.249021 Mg\n0.500000 0.247619 0.251225 Mg\n0.500000 0.752381 0.251225 Mg\n0.000000 0.247721 0.750979 Mg\n0.000000 0.752279 0.750979 Mg\n0.500000 0.247619 0.748775 Mg\n0.500000 0.752381 0.748775 Mg\n0.247721 0.000000 0.249021 Mg\n0.247619 0.500000 0.251225 Mg\n0.752279 0.000000 0.249021 Mg\n0.752381 0.500000 0.251225 Mg\n0.247721 0.000000 0.750979 Mg\n0.247619 0.500000 0.748775 Mg\n0.752279 0.000000 0.750979 Mg\n0.752381 0.500000 0.748775 Mg\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.262605 O\n0.000000 0.500000 0.250594 O\n0.500000 0.000000 0.250594 O\n0.500000 0.500000 0.243114 O\n0.000000 0.000000 0.737395 O\n0.000000 0.500000 0.749406 O\n0.500000 0.000000 0.749406 O\n0.500000 0.500000 0.756886 O\n0.250874 0.250874 0.249530 O\n0.250874 0.749126 0.249530 O\n0.749126 0.250874 0.249530 O\n0.749126 0.749126 0.249530 O\n0.250874 0.250874 0.750470 O\n0.250874 0.749126 0.750470 O\n0.749126 0.250874 0.750470 O\n0.749126 0.749126 0.750470 O\n0.000000 0.264536 0.000000 O\n0.000000 0.735464 0.000000 O\n0.500000 0.260637 0.000000 O\n0.500000 0.739363 0.000000 O\n0.000000 0.252993 0.500000 O\n0.000000 0.747007 0.500000 O\n0.500000 0.252553 0.500000 O\n0.500000 0.747447 0.500000 O\n0.264536 0.000000 0.000000 O\n0.260637 0.500000 0.000000 O\n0.735464 0.000000 0.000000 O\n0.739363 0.500000 0.000000 O\n0.252993 0.000000 0.500000 O\n0.252553 0.500000 0.500000 O\n0.747007 0.000000 0.500000 O\n0.747447 0.500000 0.500000 O\n",
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"volume": 620.7301014886992,
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{
"id": "mp-25968",
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"structure_string": "Ni6 P6 O24\n1.0\n3.673434 -6.362574 0.000000\n3.673434 6.362574 0.000000\n0.000000 0.000000 9.373973\nNi P O\n6 6 24\ndirect\n0.932594 0.542750 0.964652 Ni\n0.610156 0.067406 0.964652 Ni\n0.457250 0.389844 0.964652 Ni\n0.389844 0.457250 0.464652 Ni\n0.542750 0.932594 0.464652 Ni\n0.067406 0.610156 0.464652 Ni\n0.000000 0.000000 0.014408 P\n0.333333 0.666667 0.774749 P\n0.333333 0.666667 0.163769 P\n0.666667 0.333333 0.274749 P\n0.666667 0.333333 0.663769 P\n0.000000 0.000000 0.514408 P\n0.469132 0.337851 0.615994 O\n0.894112 0.419837 0.325096 O\n0.662149 0.131281 0.615994 O\n0.868719 0.530868 0.615994 O\n0.880877 0.769151 0.957349 O\n0.000000 0.000000 0.176453 O\n0.119123 0.888273 0.457349 O\n0.131281 0.662149 0.115994 O\n0.105888 0.525725 0.825096 O\n0.419837 0.894112 0.825096 O\n0.333333 0.666667 0.604009 O\n0.000000 0.000000 0.676453 O\n0.333333 0.666667 0.336424 O\n0.111727 0.230849 0.457349 O\n0.666667 0.333333 0.836424 O\n0.530868 0.868719 0.115994 O\n0.230849 0.111727 0.957349 O\n0.474275 0.580163 0.825096 O\n0.337851 0.469132 0.115994 O\n0.769151 0.880877 0.457349 O\n0.580163 0.474275 0.325096 O\n0.525725 0.105888 0.325096 O\n0.666667 0.333333 0.104009 O\n0.888273 0.119123 0.957349 O\n",
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"volume": 438.1862865023412,
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"formula_full": "Ni6 P6 O24",
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{
"id": "mp-1206745",
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"structure_string": "Li1 Mg2 Pb1\n1.0\n0.000000 3.601477 3.601477\n3.601477 0.000000 3.601477\n3.601477 3.601477 0.000000\nLi Mg Pb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Pb\n",
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{
"id": "mp-1303680",
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"structure_string": "Li6 Co8 O16\n1.0\n5.790994 -0.000029 -0.000047\n-2.895542 1.665679 4.868582\n0.000046 -9.968757 -0.008734\nLi Co O\n6 8 16\ndirect\n0.251808 0.998687 0.743027 Li\n0.747968 0.001134 0.257970 Li\n0.499591 0.003357 0.000411 Li\n0.996232 0.996645 0.499590 Li\n0.753127 0.001317 0.756974 Li\n0.246833 0.998856 0.242035 Li\n0.755549 0.499993 0.749997 Co\n0.999055 0.498722 0.499611 Co\n0.000320 0.501263 0.000390 Co\n0.754668 0.499996 0.250001 Co\n0.244600 0.499999 0.750002 Co\n0.248353 0.499987 0.249994 Co\n0.501236 0.504253 0.000404 Co\n0.496998 0.495787 0.499577 Co\n0.653835 0.276099 0.884109 O\n0.120230 0.272599 0.383256 O\n0.347621 0.727397 0.116751 O\n0.877751 0.723897 0.615892 O\n0.404434 0.287426 0.131317 O\n0.901566 0.287564 0.627257 O\n0.870281 0.711678 0.122943 O\n0.339429 0.708990 0.621798 O\n0.888306 0.290675 0.127215 O\n0.385609 0.288740 0.632147 O\n0.113970 0.712414 0.872732 O\n0.617074 0.712604 0.368711 O\n0.130439 0.291006 0.878203 O\n0.658601 0.288316 0.377058 O\n0.596861 0.711301 0.867868 O\n0.097654 0.709297 0.372761 O\n",
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"formula_full": "Li6 Co8 O16",
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"updated_at": "2021-11-28T01:35:02.272000Z",
"spacegroup": 15
},
{
"id": "mp-697096",
"created_at": "2022-09-04T14:40:40.064522Z",
"structure_string": "Na2 H4 Pt1\n1.0\n-2.639846 2.639846 3.373097\n2.639846 -2.639846 3.373097\n2.639846 2.639846 -3.373097\nNa H Pt\n2 4 1\ndirect\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.222033 0.222033 0.444066 H\n0.777967 0.777967 0.555934 H\n0.222033 0.777967 0.000000 H\n0.777967 0.222033 0.000000 H\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Na",
"H",
"Pt"
],
"chemical_system": "H-Na-Pt",
"density": 4.328506478502542,
"density_atomic": 0.07444782833204283,
"volume": 94.02557679425492,
"volume_molar": 8.089075121359896,
"formula_full": "Na2 H4 Pt1",
"formula_reduced": "Na2H4Pt",
"formula_anonymous": "AB2C4",
"energy": -24.81087713,
"energy_per_atom": -3.5444110185714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -24.81087713,
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"updated_at": "2021-11-28T01:35:06.921000Z",
"spacegroup": 139
},
{
"id": "mp-971",
"created_at": "2022-09-04T14:40:40.073191Z",
"structure_string": "K2 O1\n1.0\n0.000000 3.243877 3.243877\n3.243877 0.000000 3.243877\n3.243877 3.243877 0.000000\nK O\n2 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 O\n",
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"elements": [
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"O"
],
"chemical_system": "K-O",
"density": 2.2911758735966075,
"density_atomic": 0.04394385203665641,
"volume": 68.26893549289912,
"volume_molar": 13.704171302453283,
"formula_full": "K2 O1",
"formula_reduced": "K2O",
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"energy_per_atom": -3.6374438833333333,
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"total_magnetization": 6.56e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.387000Z",
"spacegroup": 225
}
]
}