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{
"id": "mp-1390152",
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{
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{
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"structure_string": "Li1 Er4 Zr4 O14\n1.0\n2.973558 0.000000 2.081901\n-0.267272 7.538698 12.888918\n-0.267272 0.000000 12.888918\nLi Er Zr O\n1 4 4 14\ndirect\n0.566503 0.500000 0.737307 Li\n0.035390 0.227537 0.022709 Er\n0.998439 0.000000 0.509741 Er\n0.035390 0.772463 0.477783 Er\n0.074320 0.500000 0.469476 Er\n0.047677 0.000000 0.985312 Zr\n0.019773 0.500000 0.992592 Zr\n0.026318 0.239294 0.505727 Zr\n0.026318 0.760706 0.984314 Zr\n0.320072 0.000000 0.102345 O\n0.252570 0.245217 0.146872 O\n0.280524 0.000000 0.619005 O\n0.347300 0.500000 0.082634 O\n0.238523 0.232084 0.651450 O\n0.238523 0.767916 0.115620 O\n0.721611 0.265757 0.379753 O\n0.798772 0.000000 0.854121 O\n0.811276 0.500000 0.348662 O\n0.770843 0.301595 0.829800 O\n0.770843 0.698405 0.432991 O\n0.252570 0.754783 0.637305 O\n0.912692 0.500000 0.817797 O\n0.721611 0.734243 0.911265 O\n",
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{
"id": "mp-14676",
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"structure_string": "Nd2 Ta14 O38\n1.0\n3.145384 -5.447964 0.000000\n3.145384 5.447964 0.000000\n0.000000 0.000000 20.153919\nNd Ta O\n2 14 38\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.025885 0.334653 0.655898 Ta\n0.665347 0.691232 0.655898 Ta\n0.025885 0.334653 0.844102 Ta\n0.665347 0.691232 0.844102 Ta\n0.308768 0.974115 0.844102 Ta\n0.665347 0.974115 0.155898 Ta\n0.308768 0.334653 0.155898 Ta\n0.308768 0.334653 0.344102 Ta\n0.665347 0.974115 0.344102 Ta\n0.025885 0.691232 0.155898 Ta\n0.333333 0.666667 0.500000 Ta\n0.333333 0.666667 0.000000 Ta\n0.025885 0.691232 0.344102 Ta\n0.308768 0.974115 0.655898 Ta\n0.000000 0.000000 0.632049 O\n0.000000 0.000000 0.867951 O\n0.000000 0.000000 0.367951 O\n0.000000 0.000000 0.132049 O\n0.333333 0.666667 0.667144 O\n0.333333 0.666667 0.832856 O\n0.333333 0.666667 0.332856 O\n0.333333 0.666667 0.167144 O\n0.041611 0.291854 0.750000 O\n0.708146 0.749757 0.750000 O\n0.250243 0.958389 0.750000 O\n0.250243 0.291854 0.250000 O\n0.708146 0.958389 0.250000 O\n0.041611 0.749757 0.250000 O\n0.615484 0.902284 0.443221 O\n0.097716 0.384516 0.556779 O\n0.911575 0.333195 0.153271 O\n0.421620 0.088425 0.346729 O\n0.666805 0.578380 0.346729 O\n0.666805 0.578380 0.153271 O\n0.421620 0.088425 0.153271 O\n0.666805 0.088425 0.846729 O\n0.421620 0.333195 0.846729 O\n0.911575 0.578380 0.846729 O\n0.421620 0.333195 0.653271 O\n0.911575 0.578380 0.653271 O\n0.911575 0.333195 0.346729 O\n0.666805 0.088425 0.653271 O\n0.097716 0.384516 0.943221 O\n0.286800 0.902284 0.556779 O\n0.615484 0.713200 0.556779 O\n0.615484 0.713200 0.943221 O\n0.286800 0.902284 0.943221 O\n0.615484 0.902284 0.056779 O\n0.286800 0.384516 0.056779 O\n0.097716 0.713200 0.056779 O\n0.286800 0.384516 0.443221 O\n0.097716 0.713200 0.443221 O\n",
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"formula_full": "Nd2 Ta14 O38",
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{
"id": "mp-655086",
"created_at": "2022-09-04T14:39:25.816310Z",
"structure_string": "Nb4 Br10\n1.0\n5.665999 -7.466477 0.000000\n5.665999 7.466477 0.000000\n0.000000 0.000000 6.026792\nNb Br\n4 10\ndirect\n0.827845 0.827845 0.000000 Nb\n0.827845 0.827845 0.500000 Nb\n0.172155 0.172155 0.500000 Nb\n0.172155 0.172155 0.000000 Nb\n0.027789 0.322735 0.750000 Br\n0.410494 0.262089 0.750000 Br\n0.911797 0.088203 0.250000 Br\n0.088203 0.911797 0.750000 Br\n0.262089 0.410494 0.250000 Br\n0.737911 0.589506 0.750000 Br\n0.322735 0.027789 0.250000 Br\n0.589506 0.737911 0.250000 Br\n0.677265 0.972211 0.750000 Br\n0.972211 0.677265 0.250000 Br\n",
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"density": 3.812180896127337,
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"formula_full": "Nb4 Br10",
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{
"id": "mp-1188388",
"created_at": "2022-09-04T14:39:25.823075Z",
"structure_string": "Er6 Ni1 I10\n1.0\n7.651493 0.000000 0.000000\n-2.468862 9.272994 0.000000\n-1.171563 -3.277209 8.951722\nEr Ni I\n6 1 10\ndirect\n0.340174 0.122040 0.161322 Er\n0.659826 0.877960 0.838678 Er\n0.972101 0.279818 0.084228 Er\n0.027899 0.720182 0.915772 Er\n0.889889 0.961859 0.236249 Er\n0.110111 0.038141 0.763751 Er\n0.000000 0.000000 0.000000 Ni\n0.356998 0.455610 0.274851 I\n0.643002 0.544390 0.725149 I\n0.779548 0.260705 0.349333 I\n0.220452 0.739295 0.650667 I\n0.547030 0.185838 0.906191 I\n0.452970 0.814162 0.093809 I\n0.737457 0.910642 0.534080 I\n0.262543 0.089358 0.465920 I\n0.913809 0.626539 0.181963 I\n0.086191 0.373461 0.818037 I\n",
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{
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{
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{
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"structure_string": "Ce4 Mg7 Ge6\n1.0\n2.252213 8.434699 0.000000\n-2.252213 8.434699 0.000000\n0.000000 6.899165 10.714064\nCe Mg Ge\n4 7 6\ndirect\n0.267895 0.267895 0.609269 Ce\n0.732105 0.732105 0.390731 Ce\n0.372162 0.372162 0.835488 Ce\n0.627838 0.627838 0.164512 Ce\n0.039217 0.039217 0.861214 Mg\n0.960783 0.960783 0.138786 Mg\n0.062887 0.062887 0.603231 Mg\n0.937113 0.937113 0.396769 Mg\n0.689183 0.689183 0.846133 Mg\n0.310817 0.310817 0.153867 Mg\n0.500000 0.500000 0.500000 Mg\n0.121994 0.121994 0.344721 Ge\n0.878006 0.878006 0.655279 Ge\n0.151542 0.151542 0.978169 Ge\n0.848458 0.848458 0.021831 Ge\n0.609634 0.609634 0.689953 Ge\n0.390366 0.390366 0.310047 Ge\n",
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"id": "mp-1369243",
"created_at": "2022-09-04T14:39:25.843014Z",
"structure_string": "Zn4 Sn4 O8\n1.0\n3.374222 0.000000 0.000000\n0.717585 8.351111 0.000000\n1.474423 0.258722 9.151532\nZn Sn O\n4 4 8\ndirect\n0.115287 0.528195 0.289242 Zn\n0.884713 0.471805 0.710758 Zn\n0.707665 0.261806 0.093045 Zn\n0.292335 0.738194 0.906955 Zn\n0.351275 0.787310 0.549713 Sn\n0.641522 0.873032 0.164381 Sn\n0.358478 0.126968 0.835619 Sn\n0.648725 0.212690 0.450287 Sn\n0.081884 0.334519 0.537759 O\n0.757206 0.866832 0.931300 O\n0.242794 0.133168 0.068700 O\n0.918116 0.665481 0.462241 O\n0.348896 0.605293 0.732776 O\n0.208817 0.699909 0.130143 O\n0.651104 0.394707 0.267224 O\n0.791183 0.300091 0.869857 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zn",
"Sn",
"O"
],
"chemical_system": "O-Sn-Zn",
"density": 5.56657308190254,
"density_atomic": 0.06204521175327313,
"volume": 257.87646698064395,
"volume_molar": 9.706052392805814,
"formula_full": "Zn4 Sn4 O8",
"formula_reduced": "ZnSnO2",
"formula_anonymous": "ABC2",
"energy": -86.41893546,
"energy_per_atom": -5.40118346625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.92293546,
"band_gap": 1.5469,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012394,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.738000Z",
"spacegroup": 2
},
{
"id": "mp-1094623",
"created_at": "2022-09-04T14:39:25.846319Z",
"structure_string": "Mg4 Ga2\n1.0\n1.558986 -2.700244 0.000000\n1.558986 2.700244 0.000000\n0.000000 0.000000 14.989432\nMg Ga\n4 2\ndirect\n0.333333 0.666667 0.083914 Mg\n0.666667 0.333333 0.260339 Mg\n0.333333 0.666667 0.739661 Mg\n0.666667 0.333333 0.916086 Mg\n0.333333 0.666667 0.423513 Ga\n0.666667 0.333333 0.576487 Ga\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg",
"density": 3.11404275667186,
"density_atomic": 0.04754346755296598,
"volume": 126.20030277168316,
"volume_molar": 12.666599787428234,
"formula_full": "Mg4 Ga2",
"formula_reduced": "Mg2Ga",
"formula_anonymous": "AB2",
"energy": -12.496011200000002,
"energy_per_atom": -2.0826685333333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.496011200000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057938,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.007000Z",
"spacegroup": 164
}
]
}