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{
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{
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{
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"structure_string": "W4 S16 N8\n1.0\n7.400818 0.000000 0.000000\n0.000000 9.999122 0.000000\n0.000000 0.000000 13.032773\nW S N\n4 16 8\ndirect\n0.250000 0.250612 0.926906 W\n0.250000 0.750612 0.573094 W\n0.750000 0.749388 0.073094 W\n0.750000 0.249388 0.426906 W\n0.009410 0.345632 0.860464 S\n0.490590 0.845632 0.639536 S\n0.509410 0.654368 0.139536 S\n0.990590 0.154368 0.360464 S\n0.990590 0.654368 0.139536 S\n0.509410 0.154368 0.360464 S\n0.490590 0.345632 0.860464 S\n0.009410 0.845632 0.639536 S\n0.250000 0.282380 0.093423 S\n0.250000 0.782380 0.406577 S\n0.750000 0.717620 0.906577 S\n0.750000 0.217620 0.593423 S\n0.250000 0.034554 0.896731 S\n0.250000 0.534554 0.603269 S\n0.750000 0.965446 0.103269 S\n0.750000 0.465446 0.396731 S\n0.250000 0.162133 0.608040 N\n0.250000 0.662133 0.891960 N\n0.750000 0.837867 0.391960 N\n0.750000 0.337867 0.108040 N\n0.250000 0.962646 0.150306 N\n0.250000 0.462646 0.349694 N\n0.750000 0.037354 0.849694 N\n0.750000 0.537354 0.650306 N\n",
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{
"id": "mp-1212358",
"created_at": "2022-09-04T14:41:03.220884Z",
"structure_string": "Rb4 Sn16 Au16\n1.0\n-6.480921 -4.863438 0.000000\n-6.480921 4.863438 0.000000\n6.480921 0.000000 -19.670638\nRb Sn Au\n4 16 16\ndirect\n0.625000 0.875000 0.750000 Rb\n0.125000 0.875000 0.750000 Rb\n0.125000 0.375000 0.250000 Rb\n0.125000 0.875000 0.250000 Rb\n0.473473 0.779646 0.991327 Sn\n0.517854 0.211681 0.991327 Sn\n0.220354 0.526527 0.008673 Sn\n0.776527 0.970354 0.508673 Sn\n0.788319 0.482146 0.008673 Sn\n0.732146 0.538319 0.508673 Sn\n0.029646 0.223473 0.491327 Sn\n0.461681 0.267854 0.491327 Sn\n0.288015 0.231672 0.742050 Sn\n0.454036 0.510379 0.742050 Sn\n0.768328 0.711985 0.257950 Sn\n0.961985 0.518328 0.757950 Sn\n0.489621 0.545964 0.257950 Sn\n0.795964 0.239621 0.757950 Sn\n0.481672 0.038015 0.242050 Sn\n0.760379 0.204036 0.242050 Sn\n0.259919 0.525408 0.139523 Au\n0.879605 0.614116 0.139523 Au\n0.474592 0.740081 0.860477 Au\n0.990081 0.224592 0.360477 Au\n0.385884 0.120395 0.860477 Au\n0.370395 0.135884 0.360477 Au\n0.775408 0.009919 0.639523 Au\n0.864116 0.629605 0.639523 Au\n0.548069 0.624711 0.392977 Au\n0.844907 0.768266 0.392977 Au\n0.375289 0.451931 0.607023 Au\n0.701931 0.125289 0.107023 Au\n0.231734 0.155093 0.607023 Au\n0.405093 0.981734 0.107023 Au\n0.874711 0.298069 0.892977 Au\n0.018266 0.594907 0.892977 Au\n",
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{
"id": "mp-568644",
"created_at": "2022-09-04T14:44:04.761324Z",
"structure_string": "K36 In4 Se28\n1.0\n8.296998 0.000000 0.000000\n0.000000 11.420093 0.000000\n0.000000 5.478778 24.720232\nK In Se\n36 4 28\ndirect\n0.075868 0.790864 0.201412 K\n0.424132 0.790864 0.701412 K\n0.458272 0.664503 0.435350 K\n0.860336 0.383137 0.451809 K\n0.041728 0.664503 0.935350 K\n0.414297 0.143383 0.457319 K\n0.430122 0.234779 0.716096 K\n0.057102 0.264247 0.590728 K\n0.575868 0.209136 0.298588 K\n0.085703 0.143383 0.957319 K\n0.639664 0.383137 0.951809 K\n0.059313 0.925806 0.578477 K\n0.924281 0.485966 0.272319 K\n0.914297 0.856617 0.042681 K\n0.559313 0.074194 0.921523 K\n0.241051 0.956683 0.334259 K\n0.424281 0.514034 0.227681 K\n0.541728 0.335497 0.564650 K\n0.069878 0.234779 0.216096 K\n0.942898 0.735753 0.409272 K\n0.924132 0.209136 0.798588 K\n0.258949 0.956683 0.834259 K\n0.741051 0.043317 0.165741 K\n0.139664 0.616863 0.548191 K\n0.585703 0.856617 0.542681 K\n0.575719 0.485966 0.772319 K\n0.958272 0.335497 0.064650 K\n0.758949 0.043317 0.665741 K\n0.569878 0.765221 0.283904 K\n0.360336 0.616863 0.048191 K\n0.075719 0.514034 0.727681 K\n0.930122 0.765221 0.783904 K\n0.440687 0.925806 0.078477 K\n0.442898 0.264247 0.090728 K\n0.940687 0.074194 0.421523 K\n0.557102 0.735753 0.909272 K\n0.695826 0.555454 0.627672 In\n0.804174 0.555454 0.127672 In\n0.304174 0.444546 0.372328 In\n0.195826 0.444546 0.872328 In\n0.630091 0.936722 0.373878 Se\n0.869909 0.936722 0.873878 Se\n0.766096 0.123208 0.531357 Se\n0.369909 0.063278 0.626122 Se\n0.616218 0.465686 0.351594 Se\n0.189574 0.264964 0.334715 Se\n0.193704 0.655298 0.321327 Se\n0.744921 0.590655 0.023441 Se\n0.689574 0.735036 0.165285 Se\n0.340186 0.026479 0.196810 Se\n0.116218 0.534314 0.148406 Se\n0.693704 0.344702 0.178673 Se\n0.883782 0.465686 0.851594 Se\n0.244921 0.409345 0.476559 Se\n0.233904 0.876792 0.468643 Se\n0.806296 0.344702 0.678673 Se\n0.755079 0.590655 0.523441 Se\n0.810426 0.735036 0.665285 Se\n0.659814 0.973521 0.803190 Se\n0.255079 0.409345 0.976559 Se\n0.130091 0.063278 0.126122 Se\n0.266096 0.876792 0.968643 Se\n0.733904 0.123208 0.031357 Se\n0.159814 0.026479 0.696810 Se\n0.306296 0.655298 0.821327 Se\n0.840186 0.973521 0.303190 Se\n0.383782 0.534314 0.648406 Se\n0.310426 0.264964 0.834715 Se\n",
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{
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"structure_string": "Na2 Hg1 As1 Br6\n1.0\n0.000000 5.563767 5.563767\n5.563767 0.000000 5.563767\n5.563767 5.563767 0.000000\nNa Hg As Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 As\n0.760191 0.239808 0.239808 Br\n0.239808 0.239809 0.760191 Br\n0.239808 0.760191 0.760191 Br\n0.239808 0.760192 0.239809 Br\n0.760191 0.239808 0.760192 Br\n0.760191 0.760192 0.239808 Br\n",
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{
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{
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{
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"id": "mp-1197907",
"created_at": "2022-09-04T14:42:55.722186Z",
"structure_string": "W16 Br40\n1.0\n11.238358 0.000000 0.000000\n0.000000 9.538500 0.000000\n0.000000 4.463865 17.998497\nW Br\n16 40\ndirect\n0.245174 0.840435 0.612222 W\n0.745174 0.159565 0.887778 W\n0.754826 0.159565 0.387778 W\n0.254826 0.840435 0.112222 W\n0.301392 0.574281 0.635280 W\n0.801392 0.425719 0.864720 W\n0.698608 0.425719 0.364720 W\n0.198608 0.574281 0.135280 W\n0.605238 0.346797 0.809155 W\n0.105238 0.653203 0.690845 W\n0.394762 0.653203 0.190845 W\n0.894762 0.346797 0.309155 W\n0.109715 0.624306 0.556896 W\n0.609715 0.375694 0.943104 W\n0.890285 0.375694 0.443104 W\n0.390285 0.624306 0.056896 W\n0.815267 0.304429 0.748453 Br\n0.315267 0.695571 0.751547 Br\n0.184733 0.695571 0.251547 Br\n0.684733 0.304429 0.248453 Br\n0.564775 0.071704 0.823259 Br\n0.064775 0.928296 0.676741 Br\n0.435225 0.928296 0.176741 Br\n0.935225 0.071704 0.323259 Br\n0.447855 0.772812 0.563790 Br\n0.947855 0.227188 0.936210 Br\n0.552145 0.227188 0.436210 Br\n0.052145 0.772812 0.063790 Br\n0.677357 0.615241 0.767987 Br\n0.177357 0.384759 0.732013 Br\n0.322643 0.384759 0.232013 Br\n0.822643 0.615241 0.267987 Br\n0.910390 0.680406 0.613581 Br\n0.410390 0.319594 0.886419 Br\n0.089610 0.319594 0.386419 Br\n0.589610 0.680406 0.113581 Br\n0.152402 0.891633 0.484634 Br\n0.652402 0.108367 0.015366 Br\n0.847598 0.108367 0.515366 Br\n0.347598 0.891633 0.984634 Br\n0.294063 0.520614 0.504233 Br\n0.794063 0.479386 0.995767 Br\n0.705937 0.479386 0.495767 Br\n0.205937 0.520614 0.004233 Br\n0.490948 0.395670 0.675999 Br\n0.990948 0.604330 0.824001 Br\n0.509052 0.604330 0.324001 Br\n0.009052 0.395670 0.175999 Br\n0.347356 0.073072 0.623585 Br\n0.847356 0.926928 0.876415 Br\n0.652644 0.926928 0.376415 Br\n0.152644 0.073072 0.123585 Br\n0.020713 0.363409 0.576559 Br\n0.520713 0.636591 0.923441 Br\n0.979287 0.636591 0.423441 Br\n0.479287 0.363409 0.076559 Br\n",
"nsites": 56,
"nelements": 2,
"elements": [
"W",
"Br"
],
"chemical_system": "Br-W",
"density": 5.282366038136626,
"density_atomic": 0.029024773575269655,
"volume": 1929.3862828860924,
"volume_molar": 20.748278171345053,
"formula_full": "W16 Br40",
"formula_reduced": "W2Br5",
"formula_anonymous": "A2B5",
"energy": -320.64374318,
"energy_per_atom": -5.725781128214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.28374318,
"band_gap": 0.8696,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006291,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.404000Z",
"spacegroup": 14
},
{
"id": "mp-1185293",
"created_at": "2022-09-04T14:47:58.525299Z",
"structure_string": "Li1 Ac2 Tl1\n1.0\n0.000000 4.099768 4.099768\n4.099768 0.000000 4.099768\n4.099768 4.099768 0.000000\nLi Ac Tl\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ac",
"Tl"
],
"chemical_system": "Ac-Li-Tl",
"density": 8.016312585140948,
"density_atomic": 0.02902365825541692,
"volume": 137.81860180404541,
"volume_molar": 20.749075485258782,
"formula_full": "Li1 Ac2 Tl1",
"formula_reduced": "LiAc2Tl",
"formula_anonymous": "ABC2",
"energy": -13.19422121,
"energy_per_atom": -3.2985553025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.19422121,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.210000Z",
"spacegroup": 225
},
{
"id": "mp-1205332",
"created_at": "2022-09-04T14:48:29.631591Z",
"structure_string": "Te12 Rh2 Br6\n1.0\n5.568077 -7.725719 0.000000\n5.568077 7.725719 0.000000\n-5.151375 0.000000 8.009591\nTe Rh Br\n12 2 6\ndirect\n0.929094 0.170210 0.185654 Te\n0.185654 0.929094 0.170210 Te\n0.170210 0.185654 0.929094 Te\n0.685654 0.670210 0.429094 Te\n0.429094 0.685654 0.670210 Te\n0.670210 0.429094 0.685654 Te\n0.070906 0.829790 0.814346 Te\n0.814346 0.070906 0.829790 Te\n0.829790 0.814346 0.070906 Te\n0.314346 0.329790 0.570906 Te\n0.570906 0.314346 0.329790 Te\n0.329790 0.570906 0.314346 Te\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n0.987257 0.512743 0.250000 Br\n0.250000 0.987257 0.512743 Br\n0.512743 0.250000 0.987257 Br\n0.750000 0.012743 0.487257 Br\n0.487257 0.750000 0.012743 Br\n0.012743 0.487257 0.750000 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Te",
"Rh",
"Br"
],
"chemical_system": "Br-Rh-Te",
"density": 5.340963635622521,
"density_atomic": 0.02902321504476818,
"volume": 689.1035320914684,
"volume_molar": 20.749392342340002,
"formula_full": "Te12 Rh2 Br6",
"formula_reduced": "Te6RhBr3",
"formula_anonymous": "AB3C6",
"energy": -72.02510308999999,
"energy_per_atom": -3.6012551544999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.82110309,
"band_gap": 1.1601,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006536,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:42.121000Z",
"spacegroup": 167
}
]
}