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{
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{
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"structure_string": "Tb2 Cu2 Ge2\n1.0\n2.134014 -3.696221 0.000000\n2.134014 3.696221 0.000000\n0.000000 0.000000 7.311934\nTb Cu Ge\n2 2 2\ndirect\n0.000000 0.000000 0.752049 Tb\n0.000000 0.000000 0.252049 Tb\n0.666667 0.333333 0.529567 Cu\n0.333333 0.666667 0.029567 Cu\n0.333333 0.666667 0.478883 Ge\n0.666667 0.333333 0.978883 Ge\n",
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{
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"structure_string": "Sr4 Zr4 Se12\n1.0\n3.992994 0.000000 0.000000\n0.000000 9.063053 0.000000\n0.000000 0.000000 14.655838\nSr Zr Se\n4 4 12\ndirect\n0.750000 0.059596 0.821536 Sr\n0.250000 0.940404 0.178464 Sr\n0.750000 0.559596 0.678464 Sr\n0.250000 0.440404 0.321536 Sr\n0.750000 0.330306 0.057392 Zr\n0.250000 0.669694 0.942608 Zr\n0.750000 0.830306 0.442608 Zr\n0.250000 0.169694 0.557392 Zr\n0.750000 0.480606 0.892249 Se\n0.250000 0.519394 0.107751 Se\n0.750000 0.980606 0.607751 Se\n0.250000 0.019394 0.392249 Se\n0.750000 0.339227 0.486700 Se\n0.250000 0.660773 0.513300 Se\n0.750000 0.839227 0.013300 Se\n0.250000 0.160773 0.986700 Se\n0.750000 0.210311 0.218969 Se\n0.250000 0.789689 0.781031 Se\n0.750000 0.710311 0.281031 Se\n0.250000 0.289689 0.718969 Se\n",
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{
"id": "mp-1185047",
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"structure_string": "K1 Mg3\n1.0\n-2.651040 2.651040 4.248746\n2.651040 -2.651040 4.248746\n2.651040 2.651040 -4.248746\nK Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.250000 0.750000 0.500000 Mg\n",
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{
"id": "mp-1212546",
"created_at": "2022-09-04T14:41:21.517421Z",
"structure_string": "H18 C6 N12 Cl2 O10\n1.0\n5.979179 0.353864 -0.377101\n-2.581313 7.165693 -1.619756\n0.181961 0.207949 12.103294\nH C N Cl O\n18 6 12 2 10\ndirect\n0.151020 0.087408 0.358639 H\n0.848980 0.912592 0.641361 H\n0.618077 0.757077 0.127726 H\n0.381923 0.242923 0.872274 H\n0.996259 0.294522 0.287385 H\n0.003741 0.705478 0.712615 H\n0.093416 0.458179 0.917018 H\n0.906584 0.541821 0.082982 H\n0.744975 0.293659 0.429063 H\n0.255025 0.706341 0.570937 H\n0.158322 0.509611 0.785650 H\n0.841678 0.490389 0.214350 H\n0.492747 0.084766 0.925942 H\n0.507253 0.915234 0.074058 H\n0.162221 0.505500 0.585329 H\n0.837779 0.494500 0.414671 H\n0.653096 0.010662 0.712267 H\n0.346904 0.989338 0.287733 H\n0.208714 0.143695 0.201852 C\n0.791286 0.856305 0.798148 C\n0.057437 0.355719 0.130011 C\n0.942563 0.644281 0.869989 C\n0.290581 0.207756 0.029334 C\n0.709419 0.792244 0.970666 C\n0.163149 0.329472 0.036072 N\n0.836851 0.670528 0.963928 N\n0.222996 0.056635 0.285567 N\n0.777004 0.943365 0.714433 N\n0.317049 0.111862 0.109497 N\n0.682951 0.888138 0.890503 N\n0.076971 0.263545 0.213707 N\n0.923029 0.736455 0.786293 N\n0.601799 0.822037 0.063524 N\n0.398201 0.177963 0.936476 N\n0.070337 0.527242 0.854756 N\n0.929663 0.472758 0.145244 N\n0.397379 0.237097 0.634243 Cl\n0.602621 0.762903 0.365757 Cl\n0.215997 0.247728 0.552780 O\n0.784003 0.752272 0.447220 O\n0.599115 0.634517 0.258122 O\n0.400885 0.365483 0.741878 O\n0.376337 0.715490 0.408185 O\n0.623663 0.284510 0.591815 O\n0.157796 0.630631 0.615440 O\n0.842204 0.369369 0.384560 O\n0.347395 0.052460 0.655590 O\n0.652605 0.947540 0.344410 O\n",
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{
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"structure_string": "Sb4 As4 Pd4\n1.0\n6.322307 0.000000 0.000000\n0.000000 6.322307 0.000000\n0.000000 0.000000 6.322307\nSb As Pd\n4 4 4\ndirect\n0.880863 0.119137 0.619137 Sb\n0.119137 0.619137 0.880863 Sb\n0.619137 0.880863 0.119137 Sb\n0.380863 0.380863 0.380863 Sb\n0.123621 0.876379 0.376379 As\n0.876379 0.376379 0.123621 As\n0.376379 0.123621 0.876379 As\n0.623621 0.623621 0.623621 As\n0.509220 0.490780 0.990780 Pd\n0.490780 0.990780 0.509220 Pd\n0.990780 0.509220 0.490780 Pd\n0.009220 0.009220 0.009220 Pd\n",
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{
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"structure_string": "La1 Ni5 H6\n1.0\n2.650680 -4.591113 0.000000\n2.650680 4.591113 0.000000\n0.000000 0.000000 4.201294\nLa Ni H\n1 5 6\ndirect\n0.666667 0.333333 0.896149 La\n0.646460 0.823230 0.499486 Ni\n0.176770 0.823230 0.499486 Ni\n0.176770 0.353540 0.499486 Ni\n0.000000 0.000000 0.049444 Ni\n0.333333 0.666667 0.016263 Ni\n0.674789 0.837395 0.886943 H\n0.162605 0.837395 0.886943 H\n0.162605 0.325211 0.886943 H\n0.312623 0.156312 0.361532 H\n0.843688 0.156312 0.361532 H\n0.843688 0.687377 0.361532 H\n",
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{
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"structure_string": "Sm8 Mg4 Se16\n1.0\n6.922597 0.000000 0.000000\n0.000000 8.446466 0.000000\n0.000000 0.000000 14.465745\nSm Mg Se\n8 4 16\ndirect\n0.500000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Sm\n0.000000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.001895 0.750000 0.233953 Sm\n0.998105 0.250000 0.766047 Sm\n0.501895 0.250000 0.266047 Sm\n0.498105 0.750000 0.733953 Sm\n0.917293 0.250000 0.092442 Mg\n0.082707 0.750000 0.907558 Mg\n0.417293 0.750000 0.407558 Mg\n0.582707 0.250000 0.592442 Mg\n0.743789 0.010079 0.168929 Se\n0.256211 0.989921 0.831071 Se\n0.243789 0.989921 0.331071 Se\n0.756211 0.010079 0.668929 Se\n0.756211 0.489921 0.668929 Se\n0.243789 0.510079 0.331071 Se\n0.256211 0.510079 0.831071 Se\n0.743789 0.489921 0.168929 Se\n0.246982 0.750000 0.070693 Se\n0.753018 0.250000 0.929307 Se\n0.746982 0.250000 0.429307 Se\n0.253018 0.750000 0.570693 Se\n0.284519 0.250000 0.091797 Se\n0.715481 0.750000 0.908203 Se\n0.784519 0.750000 0.408203 Se\n0.215481 0.250000 0.591797 Se\n",
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{
"id": "mp-553907",
"created_at": "2022-09-04T14:41:25.407263Z",
"structure_string": "Rb48 Ag16 O32\n1.0\n12.996473 0.000000 0.000000\n0.000000 13.034247 0.000000\n0.000000 0.000000 14.750435\nRb Ag O\n48 16 32\ndirect\n0.793341 0.511667 0.489605 Rb\n0.203367 0.301620 0.144358 Rb\n0.716783 0.021207 0.508841 Rb\n0.514938 0.799546 0.505964 Rb\n0.255000 0.043648 0.763160 Rb\n0.562223 0.577369 0.369077 Rb\n0.485062 0.299546 0.994036 Rb\n0.021871 0.783385 0.004630 Rb\n0.510621 0.996060 0.924904 Rb\n0.264094 0.543971 0.254192 Rb\n0.783217 0.978793 0.008841 Rb\n0.698499 0.299567 0.639449 Rb\n0.764094 0.956029 0.745808 Rb\n0.735906 0.043971 0.245808 Rb\n0.995814 0.711042 0.774674 Rb\n0.489379 0.496060 0.575096 Rb\n0.293341 0.988333 0.510395 Rb\n0.245000 0.956352 0.263160 Rb\n0.504186 0.288958 0.274674 Rb\n0.004186 0.211042 0.725326 Rb\n0.937777 0.422631 0.869077 Rb\n0.235906 0.456029 0.754192 Rb\n0.014938 0.700454 0.494036 Rb\n0.052732 0.748631 0.255301 Rb\n0.198499 0.200433 0.360551 Rb\n0.706659 0.488333 0.989605 Rb\n0.283217 0.521207 0.991159 Rb\n0.206659 0.011667 0.010395 Rb\n0.216783 0.478793 0.491159 Rb\n0.447268 0.251369 0.755301 Rb\n0.745000 0.543648 0.736840 Rb\n0.296633 0.698380 0.644358 Rb\n0.796633 0.801620 0.355642 Rb\n0.495814 0.788958 0.225326 Rb\n0.801501 0.700433 0.139449 Rb\n0.478129 0.216615 0.504630 Rb\n0.755000 0.456352 0.236840 Rb\n0.947268 0.248631 0.244699 Rb\n0.062223 0.922631 0.630923 Rb\n0.521871 0.716615 0.995370 Rb\n0.437777 0.077369 0.130923 Rb\n0.552732 0.751369 0.744699 Rb\n0.989379 0.003940 0.424904 Rb\n0.978129 0.283385 0.495370 Rb\n0.703367 0.198380 0.855642 Rb\n0.010621 0.503940 0.075096 Rb\n0.301501 0.799567 0.860551 Rb\n0.985062 0.200454 0.005964 Rb\n0.271822 0.766409 0.092192 Ag\n0.728178 0.266409 0.407808 Ag\n0.499188 0.502986 0.824207 Ag\n0.999321 0.989800 0.850157 Ag\n0.266698 0.743133 0.420534 Ag\n0.000679 0.489800 0.649843 Ag\n0.766698 0.756867 0.579466 Ag\n0.500679 0.010200 0.350157 Ag\n0.999188 0.997014 0.175793 Ag\n0.500812 0.002986 0.675793 Ag\n0.733302 0.243133 0.079466 Ag\n0.499321 0.510200 0.149843 Ag\n0.233302 0.256867 0.920534 Ag\n0.228178 0.233591 0.592192 Ag\n0.000812 0.497014 0.324207 Ag\n0.771822 0.733591 0.907808 Ag\n0.119495 0.120299 0.568817 O\n0.660818 0.843966 0.893515 O\n0.839182 0.156034 0.393515 O\n0.614058 0.901861 0.356479 O\n0.111175 0.109238 0.177522 O\n0.619495 0.379701 0.431183 O\n0.160818 0.656034 0.106485 O\n0.885942 0.098139 0.856479 O\n0.380505 0.879701 0.068817 O\n0.385696 0.116675 0.337785 O\n0.388825 0.890762 0.677522 O\n0.385942 0.401861 0.143521 O\n0.876708 0.868050 0.557587 O\n0.153263 0.853935 0.414686 O\n0.346737 0.146065 0.914686 O\n0.653263 0.646065 0.585314 O\n0.388886 0.615450 0.822929 O\n0.376708 0.631950 0.442413 O\n0.846737 0.353935 0.085314 O\n0.114304 0.883325 0.837785 O\n0.614304 0.616675 0.162215 O\n0.888886 0.884550 0.177071 O\n0.339182 0.343966 0.606485 O\n0.114058 0.598139 0.643521 O\n0.880505 0.620299 0.931183 O\n0.111114 0.384550 0.322929 O\n0.123292 0.368050 0.942413 O\n0.611114 0.115450 0.677071 O\n0.885696 0.383325 0.662215 O\n0.611175 0.390762 0.822478 O\n0.623292 0.131950 0.057587 O\n0.888825 0.609238 0.322478 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Rb",
"Ag",
"O"
],
"chemical_system": "Ag-O-Rb",
"density": 4.2135138881003265,
"density_atomic": 0.03841978669684725,
"volume": 2498.712467028814,
"volume_molar": 15.67458145334831,
"formula_full": "Rb48 Ag16 O32",
"formula_reduced": "Rb3AgO2",
"formula_anonymous": "AB2C3",
"energy": -359.15969189,
"energy_per_atom": -3.741246790520833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.17569189,
"band_gap": 1.5831,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.316000Z",
"spacegroup": 19
},
{
"id": "mp-568148",
"created_at": "2022-09-04T14:41:17.703345Z",
"structure_string": "Pr2 Zn22\n1.0\n-5.337195 5.337195 3.427436\n5.337195 -5.337195 3.427436\n5.337195 5.337195 -3.427436\nPr Zn\n2 22\ndirect\n0.500000 0.500000 0.000000 Pr\n0.750000 0.250000 0.500000 Pr\n0.846393 0.430707 0.172406 Zn\n0.125000 0.875000 0.750000 Zn\n0.326013 0.153607 0.584314 Zn\n0.258301 0.430707 0.584314 Zn\n0.326013 0.741699 0.172406 Zn\n0.991699 0.319293 0.915686 Zn\n0.258301 0.673987 0.827594 Zn\n0.250000 0.750000 0.500000 Zn\n0.991699 0.076013 0.672406 Zn\n0.000000 0.000000 0.000000 Zn\n0.680707 0.008301 0.084314 Zn\n0.625000 0.875000 0.750000 Zn\n0.403607 0.319293 0.327594 Zn\n0.923987 0.008301 0.327594 Zn\n0.846393 0.673987 0.415686 Zn\n0.569293 0.741699 0.415686 Zn\n0.680707 0.596393 0.672406 Zn\n0.403607 0.076013 0.084314 Zn\n0.923987 0.596393 0.915686 Zn\n0.569293 0.153607 0.827594 Zn\n0.125000 0.875000 0.250000 Zn\n0.125000 0.375000 0.250000 Zn\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Pr",
"Zn"
],
"chemical_system": "Pr-Zn",
"density": 7.3169041371357,
"density_atomic": 0.06145479232149344,
"volume": 390.53097559010297,
"volume_molar": 9.799302108932181,
"formula_full": "Pr2 Zn22",
"formula_reduced": "PrZn11",
"formula_anonymous": "AB11",
"energy": -42.58718308,
"energy_per_atom": -1.7744659616666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.58718308,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0005239,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.162000Z",
"spacegroup": 141
},
{
"id": "mp-35152",
"created_at": "2022-09-04T14:41:17.705916Z",
"structure_string": "Sr2 H5 Rh1\n1.0\n-2.679101 2.679101 3.913618\n2.679101 -2.679101 3.913618\n2.679101 2.679101 -3.913618\nSr H Rh\n2 5 1\ndirect\n0.748746 0.248746 0.500000 Sr\n0.248746 0.748746 0.500000 Sr\n0.772174 0.217568 0.000000 H\n0.217568 0.217568 0.445394 H\n0.772174 0.772174 0.554606 H\n0.217568 0.772174 0.000000 H\n0.237952 0.237952 0.000000 H\n0.008070 0.008070 0.000000 Rh\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sr",
"H",
"Rh"
],
"chemical_system": "H-Rh-Sr",
"density": 4.185073142950078,
"density_atomic": 0.07119891736277353,
"volume": 112.36125907980185,
"volume_molar": 8.458191476867436,
"formula_full": "Sr2 H5 Rh1",
"formula_reduced": "Sr2H5Rh",
"formula_anonymous": "AB2C5",
"energy": -33.03211305000001,
"energy_per_atom": -4.129014131250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -32.13711305,
"band_gap": 0.5802999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.96e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.120000Z",
"spacegroup": 107
}
]
}