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{
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"formula_full": "Tb24 Se45",
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{
"id": "mp-1019083",
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{
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"created_at": "2022-09-04T14:45:28.278525Z",
"structure_string": "Nd2 O3\n1.0\n3.082679 -5.339357 0.000000\n3.082679 5.339357 0.000000\n0.000000 0.000000 3.217095\nNd O\n2 3\ndirect\n0.666667 0.333333 0.500000 Nd\n0.333333 0.666667 0.500000 Nd\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Nd2 O3",
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"updated_at": "2021-11-28T01:36:59.102000Z",
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{
"id": "mp-11335",
"created_at": "2022-09-04T14:46:34.179169Z",
"structure_string": "Be1 Se1\n1.0\n0.000000 2.462058 2.462058\n2.462058 0.000000 2.462058\n2.462058 2.462058 0.000000\nBe Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Se\n",
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"updated_at": "2021-11-28T01:37:36.331000Z",
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{
"id": "mp-971794",
"created_at": "2022-09-04T14:45:23.816013Z",
"structure_string": "Y2 Mg6\n1.0\n3.349006 -5.800649 0.000000\n3.349006 5.800649 0.000000\n0.000000 0.000000 5.167904\nY Mg\n2 6\ndirect\n0.666667 0.333333 0.250000 Y\n0.333333 0.666667 0.750000 Y\n0.162330 0.324660 0.250000 Mg\n0.162330 0.837670 0.250000 Mg\n0.675340 0.837670 0.250000 Mg\n0.324660 0.162330 0.750000 Mg\n0.837670 0.162330 0.750000 Mg\n0.837670 0.675340 0.750000 Mg\n",
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{
"id": "mp-7583",
"created_at": "2022-09-04T14:45:22.684725Z",
"structure_string": "Si2 S4\n1.0\n-2.825233 2.825233 4.351776\n2.825233 -2.825233 4.351776\n2.825233 2.825233 -4.351776\nSi S\n2 4\ndirect\n0.000000 0.000000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.375000 0.338282 0.463282 S\n0.661718 0.125000 0.036718 S\n0.088282 0.625000 0.963282 S\n0.875000 0.911718 0.536718 S\n",
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{
"id": "mp-1183549",
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"structure_string": "Ca1 Tb3\n1.0\n5.109847 0.000000 0.000000\n0.000000 5.109847 0.000000\n0.000000 0.000000 5.109847\nCa Tb\n1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Tb\n0.500000 0.000000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n",
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{
"id": "mp-1094282",
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"structure_string": "Sr2 Mg4\n1.0\n2.000796 -3.465480 0.000000\n2.000796 3.465480 0.000000\n0.000000 0.000000 15.095023\nSr Mg\n2 4\ndirect\n0.333333 0.666667 0.615750 Sr\n0.666667 0.333333 0.384250 Sr\n0.333333 0.666667 0.934427 Mg\n0.666667 0.333333 0.797460 Mg\n0.333333 0.666667 0.202540 Mg\n0.666667 0.333333 0.065573 Mg\n",
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{
"id": "mp-1016221",
"created_at": "2022-09-04T14:47:03.392358Z",
"structure_string": "Mg3 Ga1\n1.0\n3.179869 0.000000 0.000000\n0.000000 4.926283 0.000000\n0.000000 0.000000 5.374618\nMg Ga\n3 1\ndirect\n0.000000 0.000000 0.667801 Mg\n0.000000 0.500000 0.327706 Mg\n0.500000 0.500000 0.837475 Mg\n0.500000 0.000000 0.167018 Ga\n",
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{
"id": "mp-1245322",
"created_at": "2022-09-04T14:47:02.785379Z",
"structure_string": "Sb50 N50\n1.0\n15.303272 0.576550 -0.417121\n0.579282 16.855588 0.850309\n-0.438295 0.763470 15.317498\nSb N\n50 50\ndirect\n0.413074 0.203020 0.825314 Sb\n0.462056 0.487147 0.330435 Sb\n0.818685 0.513940 0.367824 Sb\n0.969812 0.663280 0.424099 Sb\n0.286635 0.892580 0.487495 Sb\n0.867377 0.299157 0.603076 Sb\n0.317019 0.743209 0.398759 Sb\n0.594934 0.243495 0.825351 Sb\n0.793315 0.163686 0.148206 Sb\n0.291910 0.999337 0.628155 Sb\n0.408537 0.636923 0.130713 Sb\n0.908419 0.527087 0.170144 Sb\n0.630511 0.472481 0.100199 Sb\n0.902632 0.140636 0.354349 Sb\n0.486235 0.747149 0.258461 Sb\n0.450550 0.045177 0.681038 Sb\n0.702133 0.535235 0.511560 Sb\n0.388891 0.377816 0.661349 Sb\n0.355329 0.230740 0.589271 Sb\n0.237230 0.682254 0.589163 Sb\n0.866385 0.831648 0.331898 Sb\n0.084847 0.574935 0.157393 Sb\n0.068178 0.216441 0.456868 Sb\n0.077647 0.854267 0.540774 Sb\n0.922417 0.335968 0.425326 Sb\n0.126127 0.019061 0.475849 Sb\n0.744260 0.376760 0.997454 Sb\n0.575520 0.373925 0.690964 Sb\n0.625360 0.401092 0.443823 Sb\n0.832116 0.757626 0.502677 Sb\n0.031361 0.082618 0.639103 Sb\n0.951572 0.701305 0.171457 Sb\n0.862725 0.089466 0.542912 Sb\n0.207432 0.328309 0.453963 Sb\n0.273360 0.453623 0.225452 Sb\n0.314670 0.401606 0.852093 Sb\n0.762802 0.667443 0.265594 Sb\n0.125107 0.270518 0.668995 Sb\n0.577965 0.603131 0.218604 Sb\n0.215247 0.534571 0.390846 Sb\n0.450962 0.419593 0.123792 Sb\n0.630677 0.359497 0.260101 Sb\n0.916351 0.433681 0.020792 Sb\n0.551021 0.407702 0.874671 Sb\n0.846102 0.330782 0.159070 Sb\n0.021423 0.457287 0.502382 Sb\n0.049582 0.851894 0.352827 Sb\n0.664876 0.738118 0.400740 Sb\n0.484430 0.615973 0.473356 Sb\n0.035192 0.023111 0.303636 Sb\n0.132751 0.239770 0.252959 N\n0.239834 0.977975 0.203235 N\n0.179897 0.540519 0.255983 N\n0.942454 0.546508 0.418390 N\n0.422284 0.881691 0.896351 N\n0.842766 0.703997 0.887022 N\n0.967416 0.293252 0.855471 N\n0.193501 0.657697 0.978734 N\n0.164939 0.184462 0.230915 N\n0.614399 0.719873 0.896529 N\n0.248343 0.781702 0.779320 N\n0.402589 0.615416 0.689523 N\n0.170318 0.290550 0.006608 N\n0.292262 0.010995 0.233114 N\n0.208601 0.805161 0.543880 N\n0.289722 0.768616 0.841680 N\n0.428584 0.863857 0.968390 N\n0.073675 0.655613 0.802392 N\n0.795312 0.133090 0.275413 N\n0.599604 0.987316 0.926354 N\n0.852507 0.184914 0.611821 N\n0.919963 0.113007 0.111964 N\n0.927741 0.108559 0.033619 N\n0.018249 0.242369 0.860335 N\n0.227181 0.291654 0.591116 N\n0.022907 0.854739 0.780652 N\n0.392493 0.158024 0.703728 N\n0.322967 0.463039 0.353038 N\n0.193612 0.717660 0.002758 N\n0.018312 0.617250 0.814003 N\n0.327283 0.632724 0.705506 N\n0.617041 0.633784 0.458990 N\n0.749009 0.903223 0.121820 N\n0.144075 0.324582 0.059477 N\n0.820409 0.655500 0.933230 N\n0.475058 0.597317 0.675972 N\n0.352788 0.311617 0.776332 N\n0.445875 0.713260 0.383644 N\n0.782325 0.952230 0.086259 N\n0.957936 0.884733 0.792060 N\n0.380301 0.517443 0.175994 N\n0.141957 0.440582 0.442971 N\n0.898466 0.706299 0.301395 N\n0.424571 0.436641 0.898328 N\n0.493569 0.390289 0.255906 N\n0.074514 0.189508 0.592738 N\n0.578888 0.014983 0.985660 N\n0.337001 0.668535 0.510944 N\n0.587558 0.756769 0.835535 N\n0.938506 0.102876 0.960151 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Sb",
"N"
],
"chemical_system": "N-Sb",
"density": 2.8664082843378313,
"density_atomic": 0.02542878948943721,
"volume": 3932.550546361584,
"volume_molar": 23.682372936004363,
"formula_full": "Sb50 N50",
"formula_reduced": "SbN",
"formula_anonymous": "AB",
"energy": -602.06969696,
"energy_per_atom": -6.0206969695999994,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -584.01969696,
"band_gap": 0.3002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.198000Z",
"spacegroup": 1
},
{
"id": "mp-1096844",
"created_at": "2022-09-04T14:47:02.722550Z",
"structure_string": "Bi1 B6\n1.0\n4.214034 0.000000 0.000000\n0.000000 4.214034 0.000000\n0.000000 0.000000 4.214034\nBi B\n1 6\ndirect\n0.000000 0.000000 0.000000 Bi\n0.201665 0.500000 0.500000 B\n0.500000 0.500000 0.798335 B\n0.500000 0.500000 0.201665 B\n0.500000 0.201665 0.500000 B\n0.500000 0.798335 0.500000 B\n0.798335 0.500000 0.500000 B\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Bi",
"B"
],
"chemical_system": "B-Bi",
"density": 6.07661928542081,
"density_atomic": 0.09354141477144358,
"volume": 74.83316365380618,
"volume_molar": 6.437940643419096,
"formula_full": "Bi1 B6",
"formula_reduced": "BiB6",
"formula_anonymous": "AB6",
"energy": -41.59137932,
"energy_per_atom": -5.941625617142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.59137932,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0183745,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.981000Z",
"spacegroup": 221
}
]
}