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"results": [
{
"id": "mp-1182450",
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"structure_string": "Ba2 S4 O16\n1.0\n3.385732 5.989030 0.000000\n-3.385732 5.989030 0.000000\n0.000000 4.188441 10.003328\nBa S O\n2 4 16\ndirect\n0.265316 0.734684 0.250000 Ba\n0.734684 0.265316 0.750000 Ba\n0.169350 0.407337 0.033330 S\n0.592663 0.830650 0.466670 S\n0.830650 0.592663 0.966670 S\n0.407337 0.169350 0.533330 S\n0.135526 0.520441 0.137044 O\n0.479559 0.864474 0.362956 O\n0.864474 0.479559 0.862956 O\n0.520441 0.135526 0.637044 O\n0.330105 0.447273 0.909686 O\n0.552727 0.669895 0.590314 O\n0.669895 0.552727 0.090314 O\n0.447273 0.330105 0.409686 O\n0.215871 0.164107 0.082412 O\n0.835893 0.784129 0.417588 O\n0.784129 0.835893 0.917588 O\n0.164107 0.215871 0.582412 O\n0.036164 0.912295 0.543355 O\n0.087705 0.963836 0.956645 O\n0.963836 0.087705 0.456645 O\n0.912295 0.036164 0.043355 O\n",
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{
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"spacegroup": 15
},
{
"id": "mp-768307",
"created_at": "2022-09-04T14:39:17.853381Z",
"structure_string": "Ba2 S2 O6\n1.0\n5.572643 0.000000 0.000000\n0.000000 4.716658 0.000000\n0.000000 1.963260 6.508155\nBa S O\n2 2 6\ndirect\n0.250000 0.655378 0.726069 Ba\n0.750000 0.344622 0.273931 Ba\n0.250000 0.926503 0.176200 S\n0.750000 0.073497 0.823800 S\n0.750000 0.731301 0.870854 O\n0.469282 0.823201 0.318883 O\n0.030718 0.823201 0.318883 O\n0.969282 0.176799 0.681117 O\n0.530718 0.176799 0.681117 O\n0.250000 0.268699 0.129146 O\n",
"nsites": 10,
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"density": 4.220516074236972,
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"volume": 171.06198078454176,
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"formula_full": "Ba2 S2 O6",
"formula_reduced": "BaSO3",
"formula_anonymous": "ABC3",
"energy": -67.79983659,
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},
{
"id": "mp-1228621",
"created_at": "2022-09-04T14:41:03.583956Z",
"structure_string": "Ba2 S2 O3 F2\n1.0\n-4.634825 0.000000 0.000000\n-0.151557 -4.720418 0.000000\n1.556056 1.851222 7.741932\nBa S O F\n2 2 3 2\ndirect\n0.802420 0.813266 0.680973 Ba\n0.204697 0.187830 0.307279 Ba\n0.411878 0.344820 0.905448 S\n0.636262 0.613453 0.166492 S\n0.127471 0.247621 0.943825 O\n0.351932 0.583969 0.807924 O\n0.684700 0.931422 0.137525 O\n0.233656 0.767815 0.488755 F\n0.753784 0.255604 0.521379 F\n",
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"elements": [
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"volume": 169.38039879956042,
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"formula_full": "Ba2 S2 O3 F2",
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"spacegroup": 1
},
{
"id": "mp-1194419",
"created_at": "2022-09-04T14:47:56.300146Z",
"structure_string": "Ba2 S10 O16\n1.0\n-5.374083 0.000000 0.000000\n-0.112910 -10.515765 0.000000\n1.530413 3.650961 10.984413\nBa S O\n2 10 16\ndirect\n0.253934 0.786911 0.101040 Ba\n0.746066 0.213089 0.898960 Ba\n0.187617 0.774413 0.631916 S\n0.812383 0.225587 0.368084 S\n0.414217 0.621960 0.644758 S\n0.585783 0.378040 0.355242 S\n0.195779 0.459752 0.631543 S\n0.804221 0.540248 0.368457 S\n0.251480 0.920723 0.815226 S\n0.748520 0.079277 0.184774 S\n0.249252 0.449119 0.817342 S\n0.750748 0.550881 0.182658 S\n0.522040 0.949088 0.844371 O\n0.477960 0.050912 0.155629 O\n0.107136 0.031584 0.790985 O\n0.892864 0.968416 0.209015 O\n0.143352 0.859031 0.893659 O\n0.856648 0.140969 0.106341 O\n0.519520 0.437229 0.847257 O\n0.480480 0.562771 0.152743 O\n0.103865 0.323544 0.795289 O\n0.896135 0.676456 0.204711 O\n0.142643 0.568577 0.893418 O\n0.857357 0.431423 0.106582 O\n0.737817 0.757932 0.016789 O\n0.262183 0.242068 0.983211 O\n0.404683 0.868695 0.367613 O\n0.595317 0.131305 0.632387 O\n",
"nsites": 28,
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"elements": [
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"chemical_system": "Ba-O-S",
"density": 2.277229382301098,
"density_atomic": 0.04510616830762652,
"volume": 620.7576713020375,
"volume_molar": 13.351035980109579,
"formula_full": "Ba2 S10 O16",
"formula_reduced": "BaS5O8",
"formula_anonymous": "AB5C8",
"energy": -156.50237138,
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"updated_at": "2021-11-28T01:38:19.837000Z",
"spacegroup": 2
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{
"id": "mp-559442",
"created_at": "2022-09-04T14:42:54.170663Z",
"structure_string": "Ba2 Ru7 O18\n1.0\n6.836512 0.000000 0.000000\n-3.127271 6.516511 0.000000\n-0.613597 -0.790180 7.584039\nBa Ru O\n2 7 18\ndirect\n0.319928 0.687559 0.621515 Ba\n0.680072 0.312441 0.378485 Ba\n0.387349 0.275917 0.884557 Ru\n0.802365 0.127863 0.815813 Ru\n0.197635 0.872137 0.184187 Ru\n0.612651 0.724083 0.115443 Ru\n0.000000 0.000000 0.500000 Ru\n0.825306 0.620124 0.801695 Ru\n0.174694 0.379876 0.198305 Ru\n0.918028 0.731999 0.582761 O\n0.287854 0.167736 0.114353 O\n0.323059 0.511892 0.985701 O\n0.475651 0.556027 0.305443 O\n0.489538 0.908861 0.166175 O\n0.905021 0.401828 0.730590 O\n0.712146 0.832264 0.885647 O\n0.917778 0.233583 0.048755 O\n0.676941 0.488108 0.014299 O\n0.081972 0.268001 0.417239 O\n0.096865 0.131816 0.749854 O\n0.726498 0.003179 0.572178 O\n0.094979 0.598172 0.269410 O\n0.903135 0.868184 0.250146 O\n0.082222 0.766417 0.951245 O\n0.510462 0.091139 0.833825 O\n0.273502 0.996821 0.427822 O\n0.524349 0.443973 0.694557 O\n",
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"density": 6.242349706347071,
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"formula_full": "Ba2 Ru7 O18",
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{
"id": "mp-1245703",
"created_at": "2022-09-04T14:41:33.083583Z",
"structure_string": "Ba2 Ru4 N4\n1.0\n6.697625 0.003490 -0.004824\n3.195407 5.712488 0.000000\n7.004437 -3.918086 5.415998\nBa Ru N\n2 4 4\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.722456 0.500000 0.638772 Ru\n0.277544 0.500000 0.361228 Ru\n0.277544 0.222456 0.861228 Ru\n0.722456 0.777544 0.138772 Ru\n0.687737 0.500000 0.156131 N\n0.312263 0.500000 0.843869 N\n0.312263 0.187737 0.343869 N\n0.687737 0.812263 0.656131 N\n",
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"formula_full": "Ba2 Ru4 N4",
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{
"id": "mp-1025237",
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{
"id": "mp-1245574",
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"structure_string": "Ba2 Ru1 N2\n1.0\n0.000000 -4.200508 0.000000\n-4.198749 0.000000 0.000000\n2.099374 2.100254 -6.608566\nBa Ru N\n2 1 2\ndirect\n0.860995 0.860995 0.221990 Ba\n0.139005 0.139005 0.778010 Ba\n0.500000 0.500000 0.500000 Ru\n0.362041 0.362041 0.224082 N\n0.637959 0.637959 0.775918 N\n",
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{
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"structure_string": "Ba2 Rh6 Pb12\n1.0\n4.206038 -13.768929 0.000000\n4.206038 13.768929 0.000000\n0.000000 0.000000 4.601793\nBa Rh Pb\n2 6 12\ndirect\n0.589272 0.410728 0.250000 Ba\n0.410728 0.589272 0.750000 Ba\n0.971448 0.406275 0.750000 Rh\n0.963025 0.036975 0.750000 Rh\n0.028552 0.593725 0.250000 Rh\n0.036975 0.963025 0.250000 Rh\n0.406275 0.971448 0.250000 Rh\n0.593725 0.028552 0.750000 Rh\n0.752979 0.845174 0.250000 Pb\n0.845174 0.752979 0.750000 Pb\n0.154826 0.247021 0.250000 Pb\n0.526066 0.869763 0.250000 Pb\n0.130237 0.473934 0.250000 Pb\n0.869763 0.526066 0.750000 Pb\n0.247021 0.154826 0.750000 Pb\n0.749871 0.250129 0.250000 Pb\n0.250129 0.749871 0.750000 Pb\n0.134762 0.865238 0.250000 Pb\n0.865238 0.134762 0.750000 Pb\n0.473934 0.130237 0.750000 Pb\n",
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{
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"structure_string": "Ba2 Rh4\n1.0\n0.000000 3.985475 3.985475\n3.985475 0.000000 3.985475\n3.985475 3.985475 0.000000\nBa Rh\n2 4\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ba\n0.125000 0.125000 0.125000 Rh\n0.625000 0.125000 0.125000 Rh\n0.125000 0.625000 0.125000 Rh\n0.125000 0.125000 0.625000 Rh\n",
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{
"id": "mp-1194628",
"created_at": "2022-09-04T14:45:53.104240Z",
"structure_string": "Ba2 Re6 Se8 O14\n1.0\n8.704775 0.000000 0.000000\n1.663715 8.883116 0.000000\n4.050441 2.389059 7.939167\nBa Re Se O\n2 6 8 14\ndirect\n0.326934 0.862571 0.756496 Ba\n0.673066 0.137429 0.243504 Ba\n0.817214 0.683294 0.504913 Re\n0.182786 0.316706 0.495087 Re\n0.877318 0.337149 0.479667 Re\n0.122682 0.662851 0.520333 Re\n0.879465 0.468241 0.769628 Re\n0.120535 0.531759 0.230372 Re\n0.635388 0.447621 0.700860 Se\n0.364612 0.552379 0.299140 Se\n0.809762 0.573471 0.276776 Se\n0.190238 0.426529 0.723224 Se\n0.230683 0.242748 0.225377 Se\n0.769317 0.757252 0.774623 Se\n0.932043 0.183123 0.737881 Se\n0.067957 0.816877 0.262119 Se\n0.645153 0.834985 0.500156 O\n0.354847 0.165015 0.499844 O\n0.856963 0.188819 0.405896 O\n0.143037 0.811181 0.594104 O\n0.788272 0.427500 0.992932 O\n0.211728 0.572500 0.007068 O\n0.550213 0.742294 0.881263 O\n0.449787 0.257706 0.118737 O\n0.024876 0.980432 0.927156 O\n0.975124 0.019568 0.072844 O\n0.491788 0.129283 0.838976 O\n0.508212 0.870717 0.161024 O\n0.333245 0.110010 0.905178 O\n0.666755 0.889990 0.094822 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Re",
"Se",
"O"
],
"chemical_system": "Ba-O-Re-Se",
"density": 6.079446480142234,
"density_atomic": 0.04886787270686118,
"volume": 613.9002649032423,
"volume_molar": 12.32331269282871,
"formula_full": "Ba2 Re6 Se8 O14",
"formula_reduced": "BaRe3Se4O7",
"formula_anonymous": "AB3C4D7",
"energy": -203.62908134,
"energy_per_atom": -6.787636044666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.59908134,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0007142,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.589000Z",
"spacegroup": 2
}
]
}