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{
"id": "mp-1031004",
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"structure_string": "Rb1 La1 Mg6 O8\n1.0\n9.124194 0.000000 0.000000\n0.000000 4.736932 0.000000\n0.000000 0.000000 4.736932\nRb La Mg O\n1 1 6 8\ndirect\n0.000000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 La\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.276818 -0.000000 0.500000 Mg\n0.723182 0.000000 0.500000 Mg\n0.276818 0.500000 -0.000000 Mg\n0.723182 0.500000 0.000000 Mg\n0.273024 -0.000000 0.000000 O\n0.726976 0.000000 -0.000000 O\n0.285682 0.500000 0.500000 O\n0.714318 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"formula_full": "K48 Ag16 O32",
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"updated_at": "2021-11-28T01:37:54.816000Z",
"spacegroup": 19
},
{
"id": "mp-1033419",
"created_at": "2022-09-04T14:47:10.666846Z",
"structure_string": "Ba1 Mg6 Cd1 O8\n1.0\n9.016430 0.000000 0.000000\n0.000000 4.709479 0.000000\n0.000000 0.000000 4.709479\nBa Mg Cd O\n1 6 1 8\ndirect\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.272927 0.000000 0.500000 Mg\n0.727073 -0.000000 0.500000 Mg\n0.272927 0.500000 0.000000 Mg\n0.727073 0.500000 -0.000000 Mg\n-0.000000 0.500000 0.500000 Cd\n0.283557 -0.000000 -0.000000 O\n0.716443 0.000000 0.000000 O\n0.269546 0.500000 0.500000 O\n0.730454 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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"chemical_system": "Ba-Cd-Mg-O",
"density": 4.347482737159431,
"density_atomic": 0.08000914656764822,
"volume": 199.97713619494618,
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"formula_full": "Ba1 Mg6 Cd1 O8",
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"energy": -91.67491727,
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{
"id": "mp-1209428",
"created_at": "2022-09-04T14:47:02.822350Z",
"structure_string": "Rb12 Dy4 Cl24\n1.0\n4.004312 13.077042 0.000000\n-4.004312 13.077042 0.000000\n0.000000 2.160242 12.784919\nRb Dy Cl\n12 4 24\ndirect\n0.302462 0.796660 0.066792 Rb\n0.697538 0.203340 0.933208 Rb\n0.203340 0.697538 0.433208 Rb\n0.796660 0.302462 0.566792 Rb\n0.465823 0.841689 0.355923 Rb\n0.534177 0.158311 0.644077 Rb\n0.158311 0.534177 0.144077 Rb\n0.841689 0.465823 0.855923 Rb\n0.650836 0.025403 0.299723 Rb\n0.349164 0.974597 0.700277 Rb\n0.974597 0.349164 0.200277 Rb\n0.025403 0.650836 0.799723 Rb\n0.783695 0.216305 0.250000 Dy\n0.216305 0.783695 0.750000 Dy\n0.500000 0.000000 0.000000 Dy\n0.000000 0.500000 0.500000 Dy\n0.622622 0.722696 0.081224 Cl\n0.377378 0.277304 0.918776 Cl\n0.277304 0.377378 0.418776 Cl\n0.722696 0.622622 0.581224 Cl\n0.495720 0.386466 0.179029 Cl\n0.504280 0.613534 0.820971 Cl\n0.613534 0.504280 0.320971 Cl\n0.386466 0.495720 0.679029 Cl\n0.783311 0.862633 0.034605 Cl\n0.216689 0.137367 0.965395 Cl\n0.137367 0.216689 0.465395 Cl\n0.862633 0.783311 0.534605 Cl\n0.913612 0.968475 0.696142 Cl\n0.086388 0.031525 0.303858 Cl\n0.031525 0.086388 0.803858 Cl\n0.968475 0.913612 0.196142 Cl\n0.717147 0.167013 0.434436 Cl\n0.282853 0.832987 0.565564 Cl\n0.832987 0.282853 0.065564 Cl\n0.167013 0.717147 0.934436 Cl\n0.360044 0.140789 0.185822 Cl\n0.639956 0.859211 0.814178 Cl\n0.859211 0.639956 0.314178 Cl\n0.140789 0.360044 0.685822 Cl\n",
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{
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"structure_string": "K2 Ca1 Nd4 Nb2 O12\n1.0\n5.893470 0.154023 0.184380\n-2.834669 6.189972 -1.738232\n0.293163 0.159084 8.929166\nK Ca Nd Nb O\n2 1 4 2 12\ndirect\n0.126106 0.235502 0.470365 K\n0.996809 0.809736 0.634965 K\n0.690551 0.613453 0.366196 Ca\n0.154740 0.289168 0.940743 Nd\n0.547305 0.109356 0.179554 Nd\n0.456093 0.821840 0.786020 Nd\n0.890785 0.750450 0.040677 Nd\n0.689657 0.324363 0.698768 Nb\n0.250413 0.647108 0.279445 Nb\n0.021141 0.531926 0.813808 O\n0.160774 0.886979 0.287870 O\n0.257989 0.988979 0.976392 O\n0.809558 0.104553 0.699201 O\n0.634985 0.851307 0.262318 O\n0.775276 0.007905 0.980784 O\n0.359069 0.135556 0.718968 O\n0.925019 0.458720 0.170595 O\n0.704378 0.363274 0.496188 O\n0.375297 0.669401 0.503011 O\n0.369873 0.395317 0.195127 O\n0.575016 0.551407 0.834719 O\n",
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{
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"structure_string": "Cs12 Si6 S36 O126\n1.0\n17.154699 -0.000008 0.000010\n-8.577356 14.856402 0.000002\n0.000007 0.000005 12.008145\nCs Si S O\n12 6 36 126\ndirect\n0.694577 0.005918 0.418893 Cs\n0.311338 0.305425 0.418895 Cs\n0.994086 0.688653 0.418898 Cs\n0.305423 0.994082 0.581107 Cs\n0.688662 0.694575 0.581105 Cs\n0.005914 0.311347 0.581102 Cs\n0.642617 0.993238 0.922586 Cs\n0.350619 0.357385 0.922583 Cs\n0.006764 0.649377 0.922584 Cs\n0.357383 0.006762 0.077414 Cs\n0.649381 0.642615 0.077417 Cs\n0.993236 0.350623 0.077416 Cs\n1.000000 1.000000 0.209157 Si\n0.000000 0.000000 0.790843 Si\n0.333336 0.666668 0.283109 Si\n0.666664 0.333332 0.716891 Si\n0.666664 0.333332 0.281138 Si\n0.333336 0.666668 0.718862 Si\n0.808924 0.942576 0.130770 S\n0.133653 0.191077 0.130770 S\n0.057423 0.866347 0.130772 S\n0.191076 0.057424 0.869230 S\n0.866347 0.808923 0.869230 S\n0.942577 0.133653 0.869228 S\n0.827171 0.850055 0.322487 S\n0.022885 0.172829 0.322488 S\n0.149943 0.977114 0.322487 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"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-1519686",
"created_at": "2022-09-04T14:47:06.316103Z",
"structure_string": "Ba2 Ca2 Nd2 Nb2 O12\n1.0\n5.956606 -0.005082 0.032686\n-0.000461 6.040319 -0.033839\n0.052398 -0.042627 8.508301\nBa Ca Nd Nb O\n2 2 2 2 12\ndirect\n0.994977 0.034806 0.250865 Ba\n0.005023 0.965194 0.749135 Ba\n0.510534 0.541628 0.254750 Ca\n0.489466 0.458372 0.745250 Ca\n0.500000 -0.000000 -0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.500000 -0.000000 Nb\n0.500000 -0.000000 0.500000 Nb\n0.188476 0.228847 0.957985 O\n0.323375 0.718625 0.559204 O\n0.811524 0.771153 0.042015 O\n0.676625 0.281375 0.440796 O\n0.272737 0.684899 0.935169 O\n0.225330 0.188740 0.529998 O\n0.727263 0.315101 0.064831 O\n0.774670 0.811260 0.470002 O\n0.430933 0.936489 0.270380 O\n0.113441 0.497177 0.228424 O\n0.569067 0.063511 0.729620 O\n0.886559 0.502823 0.771576 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Nd",
"Nb",
"O"
],
"chemical_system": "Ba-Ca-Nb-Nd-O",
"density": 5.539141664154371,
"density_atomic": 0.06533641205887093,
"volume": 306.1080241440123,
"volume_molar": 9.217128045803602,
"formula_full": "Ba2 Ca2 Nd2 Nb2 O12",
"formula_reduced": "BaCaNdNbO6",
"formula_anonymous": "ABCDE6",
"energy": -163.95315269000002,
"energy_per_atom": -8.1976576345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.70915269,
"band_gap": 3.0381,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.943000Z",
"spacegroup": 2
}
]
}