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{
"id": "mp-1211231",
"created_at": "2022-09-04T14:46:12.918916Z",
"structure_string": "Na12 Be12 B12 P24 O100\n1.0\n12.565053 -0.000000 -0.000000\n-0.000000 12.565053 0.000000\n-0.000000 -0.000000 12.565053\nNa Be B P O\n12 12 12 24 100\ndirect\n0.375272 0.375272 0.375272 Na\n0.124728 0.624728 0.875272 Na\n0.624728 0.875272 0.124728 Na\n0.875272 0.124728 0.624728 Na\n0.659368 0.659368 0.659368 Na\n0.840632 0.340632 0.159368 Na\n0.340632 0.159368 0.840632 Na\n0.159368 0.840632 0.340632 Na\n0.091416 0.091416 0.091416 Na\n0.408584 0.908584 0.591416 Na\n0.908584 0.591416 0.408584 Na\n0.591416 0.408584 0.908584 Na\n0.185138 0.565046 0.374478 Be\n0.314862 0.434954 0.874478 Be\n0.814862 0.065046 0.125522 Be\n0.374478 0.185138 0.565046 Be\n0.685138 0.934954 0.625522 Be\n0.874478 0.314862 0.434954 Be\n0.125522 0.814862 0.065046 Be\n0.625522 0.685138 0.934954 Be\n0.565046 0.374478 0.185138 Be\n0.065046 0.125522 0.814862 Be\n0.934954 0.625522 0.685138 Be\n0.434954 0.874478 0.314862 Be\n0.124943 0.136614 0.386209 B\n0.375057 0.863386 0.886209 B\n0.875057 0.636614 0.113791 B\n0.386209 0.124943 0.136614 B\n0.624943 0.363386 0.613791 B\n0.886209 0.375057 0.863386 B\n0.113791 0.875057 0.636614 B\n0.613791 0.624943 0.363386 B\n0.136614 0.386209 0.124943 B\n0.636614 0.113791 0.875057 B\n0.363386 0.613791 0.624943 B\n0.863386 0.886209 0.375057 B\n0.088972 0.355440 0.337960 P\n0.411027 0.644560 0.837960 P\n0.911027 0.855440 0.162040 P\n0.337960 0.088972 0.355440 P\n0.588973 0.144560 0.662040 P\n0.837960 0.411027 0.644560 P\n0.162040 0.911027 0.855440 P\n0.662040 0.588973 0.144560 P\n0.355440 0.337960 0.088972 P\n0.855440 0.162040 0.911027 P\n0.144560 0.662040 0.588973 P\n0.644560 0.837960 0.411027 P\n0.088206 0.605452 0.160479 P\n0.411794 0.394548 0.660479 P\n0.911794 0.105452 0.339521 P\n0.160479 0.088206 0.605452 P\n0.588206 0.894548 0.839521 P\n0.660479 0.411794 0.394548 P\n0.339521 0.911794 0.105452 P\n0.839521 0.588206 0.894548 P\n0.605452 0.160479 0.088206 P\n0.105452 0.339521 0.911794 P\n0.894548 0.839521 0.588206 P\n0.394548 0.660479 0.411794 P\n0.077519 0.115429 0.688817 O\n0.422481 0.884571 0.188817 O\n0.922481 0.615429 0.811183 O\n0.688817 0.077519 0.115429 O\n0.577519 0.384571 0.311183 O\n0.188817 0.422481 0.884571 O\n0.811183 0.922481 0.615429 O\n0.311183 0.577519 0.384571 O\n0.115429 0.688817 0.077519 O\n0.615429 0.811183 0.922481 O\n0.384571 0.311183 0.577519 O\n0.884571 0.188817 0.422481 O\n0.136708 0.627139 0.269945 O\n0.363292 0.372861 0.769945 O\n0.863292 0.127139 0.230055 O\n0.269945 0.136708 0.627139 O\n0.636708 0.872861 0.730055 O\n0.769945 0.363292 0.372861 O\n0.230055 0.863292 0.127139 O\n0.730055 0.636708 0.872861 O\n0.627139 0.269945 0.136708 O\n0.127139 0.230055 0.863292 O\n0.872861 0.730055 0.636708 O\n0.372861 0.769945 0.363292 O\n0.171242 0.439240 0.365111 O\n0.328758 0.560760 0.865111 O\n0.828758 0.939240 0.134889 O\n0.365111 0.171242 0.439240 O\n0.671242 0.060760 0.634889 O\n0.865111 0.328758 0.560760 O\n0.134889 0.828758 0.939240 O\n0.634889 0.671242 0.060760 O\n0.439240 0.365111 0.171242 O\n0.939240 0.134889 0.828758 O\n0.060760 0.634889 0.671242 O\n0.560760 0.865111 0.328758 O\n0.035793 0.100590 0.318392 O\n0.464207 0.899410 0.818392 O\n0.964207 0.600590 0.181608 O\n0.318392 0.035793 0.100590 O\n0.535793 0.399410 0.681608 O\n0.818392 0.464207 0.899410 O\n0.181608 0.964207 0.600590 O\n0.681608 0.535793 0.399410 O\n0.100590 0.318392 0.035793 O\n0.600590 0.181608 0.964207 O\n0.399410 0.681608 0.535793 O\n0.899410 0.818392 0.464207 O\n0.144926 0.250198 0.371292 O\n0.355074 0.749802 0.871292 O\n0.855074 0.750198 0.128708 O\n0.371292 0.144926 0.250198 O\n0.644926 0.249802 0.628708 O\n0.871292 0.355074 0.749802 O\n0.128708 0.855074 0.750198 O\n0.628708 0.644926 0.249802 O\n0.250198 0.371292 0.144926 O\n0.750198 0.128708 0.855074 O\n0.249802 0.628708 0.644926 O\n0.749802 0.871292 0.355074 O\n0.873976 0.873976 0.873976 O\n0.626024 0.126024 0.373976 O\n0.126024 0.373976 0.626024 O\n0.373976 0.626024 0.126024 O\n0.123326 0.614953 0.478911 O\n0.376674 0.385047 0.978911 O\n0.876674 0.114953 0.021089 O\n0.478911 0.123326 0.614953 O\n0.623326 0.885047 0.521089 O\n0.978911 0.376674 0.385047 O\n0.021089 0.876674 0.114953 O\n0.521089 0.623326 0.885047 O\n0.614953 0.478911 0.123326 O\n0.114953 0.021089 0.876674 O\n0.885047 0.521089 0.623326 O\n0.385047 0.978911 0.376674 O\n0.069169 0.348995 0.213775 O\n0.430831 0.651005 0.713775 O\n0.930831 0.848995 0.286225 O\n0.213775 0.069169 0.348995 O\n0.569169 0.151005 0.786225 O\n0.713775 0.430831 0.651005 O\n0.286225 0.930831 0.848995 O\n0.786225 0.569169 0.151005 O\n0.348995 0.213775 0.069169 O\n0.848995 0.286225 0.930831 O\n0.151005 0.786225 0.569169 O\n0.651005 0.713775 0.430831 O\n0.105110 0.120027 0.499678 O\n0.394890 0.879973 0.999678 O\n0.894890 0.620027 0.000322 O\n0.499678 0.105110 0.120027 O\n0.605110 0.379973 0.500322 O\n0.999678 0.394890 0.879973 O\n0.000322 0.894890 0.620027 O\n0.500322 0.605110 0.379973 O\n0.120027 0.499678 0.105110 O\n0.620027 0.000322 0.894890 O\n0.379973 0.500322 0.605110 O\n0.879973 0.999678 0.394890 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Na",
"Be",
"B",
"P",
"O"
],
"chemical_system": "B-Be-Na-O-P",
"density": 2.39153285121769,
"density_atomic": 0.08065420378809912,
"volume": 1983.7775650276606,
"volume_molar": 7.466617333204141,
"formula_full": "Na12 Be12 B12 P24 O100",
"formula_reduced": "Na3Be3B3P6O25",
"formula_anonymous": "A3B3C3D6E25",
"energy": -1192.91246742,
"energy_per_atom": -7.455702921375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1124.21246742,
"band_gap": 1.0103,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.648000Z",
"spacegroup": 213
},
{
"id": "mp-680547",
"created_at": "2022-09-04T14:46:06.227549Z",
"structure_string": "Ba42 Ir24 Pd9 O99\n1.0\n5.104136 -8.840623 0.000000\n5.104136 8.840623 0.000000\n0.000000 0.000000 30.789150\nBa Ir Pd O\n42 24 9 99\ndirect\n0.000000 0.349756 0.000000 Ba\n0.999700 0.649661 0.359521 Ba\n0.015375 0.333124 0.570632 Ba\n0.670507 0.000000 0.500000 Ba\n0.000300 0.649961 0.640479 Ba\n0.681533 0.667579 0.710677 Ba\n0.998417 0.667853 0.784373 Ba\n0.667579 0.681533 0.289323 Ba\n0.318467 0.986046 0.289323 Ba\n0.331119 0.315415 0.070304 Ba\n0.013954 0.332421 0.289323 Ba\n0.330564 0.332147 0.215627 Ba\n0.668881 0.984296 0.929696 Ba\n0.649661 0.999700 0.640479 Ba\n0.997651 0.329561 0.143709 Ba\n0.667853 0.998417 0.215627 Ba\n0.350039 0.350339 0.640479 Ba\n0.666876 0.682250 0.570632 Ba\n0.350339 0.350039 0.359521 Ba\n0.669436 0.001583 0.784373 Ba\n0.332421 0.013954 0.710677 Ba\n0.001583 0.669436 0.215627 Ba\n0.331910 0.002349 0.143709 Ba\n0.650244 0.650244 0.000000 Ba\n0.317750 0.984625 0.570632 Ba\n0.002349 0.331910 0.856291 Ba\n0.668090 0.670439 0.856291 Ba\n0.649961 0.000300 0.359521 Ba\n0.329493 0.329493 0.500000 Ba\n0.349756 0.000000 0.000000 Ba\n0.986046 0.318467 0.710677 Ba\n0.015704 0.684585 0.929696 Ba\n0.332147 0.330564 0.784373 Ba\n0.329561 0.997651 0.856291 Ba\n0.984296 0.668881 0.070304 Ba\n0.684585 0.015704 0.070304 Ba\n0.682250 0.666876 0.429368 Ba\n0.315415 0.331119 0.929696 Ba\n0.333124 0.015375 0.429368 Ba\n0.670439 0.668090 0.143709 Ba\n0.984625 0.317750 0.429368 Ba\n0.000000 0.670507 0.500000 Ba\n0.000000 0.000000 0.902876 Ir\n0.666667 0.333333 0.752882 Ir\n0.666667 0.333333 0.028259 Ir\n0.000000 0.000000 0.180600 Ir\n0.000000 0.000000 0.819400 Ir\n0.000000 0.000000 0.097124 Ir\n0.666667 0.333333 0.669935 Ir\n0.333333 0.666667 0.971741 Ir\n0.333333 0.666667 0.163041 Ir\n0.333333 0.666667 0.610246 Ir\n0.666667 0.333333 0.389754 Ir\n0.333333 0.666667 0.888599 Ir\n0.000000 0.000000 0.263581 Ir\n0.333333 0.666667 0.330065 Ir\n0.666667 0.333333 0.111401 Ir\n0.666667 0.333333 0.195309 Ir\n0.000000 0.000000 0.736419 Ir\n0.333333 0.666667 0.247118 Ir\n0.666667 0.333333 0.476953 Ir\n0.666667 0.333333 0.836959 Ir\n0.333333 0.666667 0.804691 Ir\n0.000000 0.000000 0.457076 Ir\n0.333333 0.666667 0.523047 Ir\n0.000000 0.000000 0.542924 Ir\n0.000000 0.000000 0.360293 Pd\n0.000000 0.000000 0.639707 Pd\n0.666667 0.333333 0.292365 Pd\n0.333333 0.666667 0.425975 Pd\n0.666667 0.333333 0.932912 Pd\n0.000000 0.000000 0.000000 Pd\n0.333333 0.666667 0.707635 Pd\n0.333333 0.666667 0.067088 Pd\n0.666667 0.333333 0.574025 Pd\n0.152372 0.160311 0.418205 O\n0.000000 0.158332 0.500000 O\n0.833619 0.342788 0.070726 O\n0.184705 0.670296 0.123453 O\n0.676801 0.183403 0.989151 O\n0.847628 0.007939 0.581795 O\n0.342788 0.833619 0.929274 O\n0.340305 0.508064 0.287617 O\n0.821252 0.339056 0.516291 O\n0.676079 0.494708 0.631222 O\n0.517805 0.178748 0.516291 O\n0.491936 0.832241 0.287617 O\n0.838791 0.997823 0.859736 O\n0.509169 0.166381 0.070726 O\n0.332756 0.824968 0.206458 O\n0.832241 0.491936 0.712383 O\n0.181371 0.505292 0.368778 O\n0.660944 0.482195 0.516291 O\n0.659695 0.167759 0.712383 O\n0.179096 0.520372 0.765303 O\n0.485590 0.815295 0.123453 O\n0.494708 0.676079 0.368778 O\n0.505292 0.181371 0.631222 O\n0.175032 0.507788 0.206458 O\n0.000790 0.160644 0.220516 O\n0.161209 0.159032 0.140264 O\n0.479628 0.658724 0.765303 O\n0.327748 0.505209 0.848397 O\n0.183403 0.676801 0.010849 O\n0.658724 0.479628 0.234697 O\n0.506602 0.323199 0.989151 O\n0.657212 0.490831 0.070726 O\n0.160644 0.000790 0.779484 O\n0.493398 0.816597 0.010849 O\n0.490831 0.657212 0.929274 O\n0.007313 0.157750 0.057726 O\n0.820904 0.341276 0.234697 O\n0.182683 0.508867 0.649919 O\n0.491133 0.673816 0.649919 O\n0.007939 0.847628 0.418205 O\n0.841668 0.841668 0.500000 O\n0.177461 0.672252 0.848397 O\n0.323921 0.818629 0.368778 O\n0.159032 0.161209 0.859736 O\n0.514410 0.329704 0.876547 O\n0.326184 0.817317 0.649919 O\n0.492212 0.667244 0.206458 O\n0.505209 0.327748 0.151603 O\n0.006867 0.848414 0.697481 O\n0.818629 0.323921 0.631222 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O\n0.839356 0.840145 0.220516 O\n0.997823 0.838791 0.140264 O\n0.150437 0.992687 0.057726 O\n0.999210 0.159855 0.779484 O\n0.490381 0.827161 0.566810 O\n0.002177 0.840968 0.859736 O\n0.993133 0.841547 0.302519 O\n0.160311 0.152372 0.581795 O\n0.822539 0.494791 0.151603 O\n0.151586 0.158453 0.697481 O\n0.842250 0.849563 0.057726 O\n0.172839 0.663219 0.566810 O\n0.482195 0.660944 0.483709 O\n0.992687 0.150437 0.942274 O\n0.816597 0.493398 0.989151 O\n0.839689 0.992061 0.418205 O\n",
"nsites": 174,
"nelements": 4,
"elements": [
"Ba",
"Ir",
"Pd",
"O"
],
"chemical_system": "Ba-Ir-O-Pd",
"density": 7.722684616047156,
"density_atomic": 0.06262048754956291,
"volume": 2778.643329186512,
"volume_molar": 9.616885775974822,
"formula_full": "Ba42 Ir24 Pd9 O99",
"formula_reduced": "Ba14Ir8(PdO11)3",
"formula_anonymous": "A3B8C14D33",
"energy": -1193.2787080199998,
"energy_per_atom": -6.857923609310344,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1125.26570802,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.5443398,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.397000Z",
"spacegroup": 150
},
{
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{
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{
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{
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},
{
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{
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{
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"nsites": 160,
"nelements": 4,
"elements": [
"Cs",
"Zn",
"Si",
"O"
],
"chemical_system": "Cs-O-Si-Zn",
"density": 3.270223308605813,
"density_atomic": 0.059350669158066645,
"volume": 2695.8415510678974,
"volume_molar": 10.146710804492255,
"formula_full": "Cs16 Zn8 Si40 O96",
"formula_reduced": "Cs2ZnSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1196.36376188,
"energy_per_atom": -7.477273511750001,
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"energy_uncorrected": -1130.41176188,
"band_gap": 4.182,
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"total_magnetization": 0.0080204,
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"updated_at": "2021-11-28T01:35:04.851000Z",
"spacegroup": 61
},
{
"id": "mp-868019",
"created_at": "2022-09-04T14:41:54.848713Z",
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O\n0.742370 0.108434 0.441520 O\n0.242370 0.391566 0.558480 O\n0.257630 0.608434 0.058480 O\n0.757630 0.891566 0.941520 O\n0.257630 0.891566 0.558480 O\n0.757630 0.608434 0.441520 O\n0.742370 0.391566 0.941520 O\n0.242370 0.108434 0.058480 O\n0.838297 0.206566 0.269410 O\n0.338297 0.293434 0.730590 O\n0.161703 0.706566 0.230590 O\n0.661703 0.793434 0.769410 O\n0.161703 0.793434 0.730590 O\n0.661703 0.706566 0.269410 O\n0.838297 0.293434 0.769410 O\n0.338297 0.206566 0.230590 O\n",
"nsites": 176,
"nelements": 3,
"elements": [
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O",
"density": 2.083044098150938,
"density_atomic": 0.08384214004019909,
"volume": 2099.183058967898,
"volume_molar": 7.182713558018217,
"formula_full": "Mg8 B48 O120",
"formula_reduced": "Mg(B2O5)3",
"formula_anonymous": "AB6C15",
"energy": -1197.10251005,
"energy_per_atom": -6.801718807102273,
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"formation_energy": null,
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"energy_uncorrected": -1177.78251005,
"band_gap": 0.3073,
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"total_magnetization": 63.8872008,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.193000Z",
"spacegroup": 61
}
]
}