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{
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{
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{
"id": "mp-1111450",
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{
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{
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"structure_string": "Pu1 As1\n1.0\n0.000000 2.931861 2.931861\n2.931861 0.000000 2.931861\n2.931861 2.931861 0.000000\nPu As\n1 1\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 As\n",
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{
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"structure_string": "Rb2 Mg12 Cu2\n1.0\n5.262948 0.000000 0.000000\n0.000000 6.525798 0.000000\n0.000000 0.000000 11.740533\nRb Mg Cu\n2 12 2\ndirect\n0.500000 0.500000 0.167415 Rb\n0.500000 0.000000 0.667415 Rb\n0.500000 0.254600 0.417844 Mg\n0.500000 0.745400 0.417844 Mg\n0.000000 0.774527 0.081667 Mg\n0.000000 0.225473 0.081667 Mg\n0.000000 0.000000 0.326457 Mg\n0.000000 0.500000 0.346155 Mg\n0.500000 0.754600 0.917844 Mg\n0.500000 0.245400 0.917844 Mg\n0.000000 0.274527 0.581667 Mg\n0.000000 0.725473 0.581667 Mg\n0.000000 0.500000 0.826457 Mg\n0.000000 0.000000 0.846155 Mg\n0.500000 0.000000 0.160944 Cu\n0.500000 0.500000 0.660944 Cu\n",
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{
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{
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"structure_string": "Ba12 Ga24 S48\n1.0\n12.840233 0.000000 0.000000\n0.000000 12.840233 0.000000\n0.000000 0.000000 12.840233\nBa Ga S\n12 24 48\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.128094 0.871906 0.371906 Ba\n0.128094 0.628094 0.871906 Ba\n0.371906 0.371906 0.371906 Ba\n0.371906 0.128094 0.871906 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.628094 0.871906 0.128094 Ba\n0.628094 0.628094 0.628094 Ba\n0.871906 0.128094 0.628094 Ba\n0.871906 0.371906 0.128094 Ba\n0.126737 0.195729 0.356921 Ga\n0.126737 0.304271 0.856921 Ga\n0.143079 0.626737 0.195729 Ga\n0.143079 0.873263 0.695729 Ga\n0.195729 0.143079 0.626737 Ga\n0.195729 0.356921 0.126737 Ga\n0.304271 0.856921 0.126737 Ga\n0.304271 0.643079 0.626737 Ga\n0.356921 0.126737 0.195729 Ga\n0.356921 0.373263 0.695729 Ga\n0.373263 0.695729 0.356921 Ga\n0.373263 0.804271 0.856921 Ga\n0.626737 0.195729 0.143079 Ga\n0.626737 0.304271 0.643079 Ga\n0.643079 0.626737 0.304271 Ga\n0.643079 0.873263 0.804271 Ga\n0.695729 0.143079 0.873263 Ga\n0.695729 0.356921 0.373263 Ga\n0.804271 0.643079 0.873263 Ga\n0.804271 0.856921 0.373263 Ga\n0.856921 0.126737 0.304271 Ga\n0.856921 0.373263 0.804271 Ga\n0.873263 0.695729 0.143079 Ga\n0.873263 0.804271 0.643079 Ga\n0.026572 0.076798 0.270535 S\n0.026572 0.423202 0.770535 S\n0.076798 0.270535 0.026572 S\n0.076798 0.229465 0.526572 S\n0.127850 0.362316 0.293251 S\n0.127850 0.137684 0.793251 S\n0.137684 0.793251 0.127850 S\n0.137684 0.706749 0.627850 S\n0.206749 0.627850 0.362316 S\n0.206749 0.872150 0.862316 S\n0.229465 0.526572 0.076798 S\n0.229465 0.973428 0.576798 S\n0.270535 0.026572 0.076798 S\n0.270535 0.473428 0.576798 S\n0.293251 0.127850 0.362316 S\n0.293251 0.372150 0.862316 S\n0.362316 0.293251 0.127850 S\n0.362316 0.206749 0.627850 S\n0.372150 0.862316 0.293251 S\n0.372150 0.637684 0.793251 S\n0.423202 0.729465 0.526572 S\n0.423202 0.770535 0.026572 S\n0.473428 0.576798 0.270535 S\n0.473428 0.923202 0.770535 S\n0.526572 0.076798 0.229465 S\n0.526572 0.423202 0.729465 S\n0.576798 0.270535 0.473428 S\n0.576798 0.229465 0.973428 S\n0.627850 0.362316 0.206749 S\n0.627850 0.137684 0.706749 S\n0.637684 0.706749 0.872150 S\n0.637684 0.793251 0.372150 S\n0.706749 0.627850 0.137684 S\n0.706749 0.872150 0.637684 S\n0.729465 0.526572 0.423202 S\n0.729465 0.973428 0.923202 S\n0.770535 0.026572 0.423202 S\n0.770535 0.473428 0.923202 S\n0.793251 0.127850 0.137684 S\n0.793251 0.372150 0.637684 S\n0.862316 0.206749 0.872150 S\n0.862316 0.293251 0.372150 S\n0.872150 0.637684 0.706749 S\n0.872150 0.862316 0.206749 S\n0.923202 0.729465 0.973428 S\n0.923202 0.770535 0.473428 S\n0.973428 0.576798 0.229465 S\n0.973428 0.923202 0.729465 S\n",
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{
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"structure_string": "Lu12 Ir4\n1.0\n0.000000 0.000000 6.235124\n7.161365 0.000000 0.000000\n0.000000 9.030864 0.000000\nLu Ir\n12 4\ndirect\n0.328974 0.676705 0.062208 Lu\n0.171026 0.176705 0.437792 Lu\n0.671026 0.323295 0.562208 Lu\n0.828974 0.823295 0.937792 Lu\n0.671026 0.323295 0.937792 Lu\n0.828974 0.823295 0.562208 Lu\n0.328974 0.676705 0.437792 Lu\n0.171026 0.176705 0.062208 Lu\n0.867671 0.534986 0.250000 Lu\n0.632329 0.034986 0.250000 Lu\n0.132329 0.465014 0.750000 Lu\n0.367671 0.965014 0.750000 Lu\n0.045456 0.882493 0.250000 Ir\n0.454544 0.382493 0.250000 Ir\n0.954544 0.117507 0.750000 Ir\n0.545456 0.617507 0.750000 Ir\n",
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{
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"created_at": "2022-09-04T14:42:45.535652Z",
"structure_string": "Nb8 P4 S42\n1.0\n3.899639 13.543157 0.000000\n-3.899639 13.543157 0.000000\n0.000000 2.839666 12.884840\nNb P S\n8 4 42\ndirect\n0.297381 0.418768 0.678532 Nb\n0.581232 0.702619 0.321468 Nb\n0.701610 0.582732 0.821403 Nb\n0.417268 0.298390 0.178597 Nb\n0.421486 0.295661 0.470063 Nb\n0.704339 0.578514 0.529937 Nb\n0.579934 0.703507 0.029803 Nb\n0.296493 0.420066 0.970197 Nb\n0.772438 0.009866 0.308460 P\n0.990134 0.227562 0.691540 P\n0.227585 0.990327 0.190255 P\n0.009673 0.772415 0.809745 P\n0.171250 0.410247 0.580823 S\n0.589753 0.828750 0.419177 S\n0.829450 0.589916 0.918770 S\n0.410084 0.170550 0.081230 S\n0.954311 0.745582 0.699015 S\n0.254418 0.045689 0.300985 S\n0.040637 0.257877 0.803500 S\n0.742123 0.959363 0.196500 S\n0.300607 0.550477 0.517255 S\n0.449523 0.699393 0.482745 S\n0.699229 0.450099 0.982851 S\n0.549901 0.300771 0.017149 S\n0.752884 0.953921 0.457643 S\n0.046079 0.247116 0.542357 S\n0.251307 0.041153 0.040591 S\n0.958847 0.748693 0.959409 S\n0.344530 0.240704 0.353645 S\n0.759296 0.655470 0.646355 S\n0.655935 0.758893 0.147037 S\n0.241107 0.344065 0.852963 S\n0.419210 0.163661 0.627219 S\n0.836339 0.580790 0.372781 S\n0.581382 0.836745 0.872906 S\n0.163255 0.418618 0.127094 S\n0.570428 0.281067 0.293349 S\n0.718933 0.429572 0.706651 S\n0.428980 0.719321 0.206164 S\n0.280679 0.571020 0.793836 S\n0.034365 0.856251 0.284598 S\n0.143749 0.965635 0.715402 S\n0.964389 0.145425 0.221371 S\n0.854575 0.035611 0.778629 S\n0.547085 0.306197 0.571253 S\n0.693803 0.452915 0.428747 S\n0.453178 0.694190 0.928478 S\n0.305810 0.546822 0.071522 S\n0.189615 0.493165 0.332532 S\n0.506835 0.810385 0.667468 S\n0.810305 0.506700 0.167457 S\n0.493300 0.189695 0.832543 S\n0.003682 0.001737 0.842579 S\n0.998263 0.996318 0.157421 S\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Nb",
"P",
"S"
],
"chemical_system": "Nb-P-S",
"density": 2.701152245813029,
"density_atomic": 0.03967714512761253,
"volume": 1360.9850160922933,
"volume_molar": 15.177858035478994,
"formula_full": "Nb8 P4 S42",
"formula_reduced": "Nb4P2S21",
"formula_anonymous": "A2B4C21",
"energy": -326.88054256,
"energy_per_atom": -6.05334338074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.75454256,
"band_gap": 1.1923999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.18e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.383000Z",
"spacegroup": 5
},
{
"id": "mp-725087",
"created_at": "2022-09-04T14:42:13.145720Z",
"structure_string": "Ag8 C16 Br12 N4\n1.0\n7.111520 0.000000 0.000000\n0.000000 9.552456 0.000000\n0.000000 0.000000 14.840282\nAg C Br N\n8 16 12 4\ndirect\n0.493971 0.098633 0.595960 Ag\n0.006029 0.401367 0.095960 Ag\n0.993971 0.901367 0.404040 Ag\n0.506029 0.598633 0.904040 Ag\n0.506029 0.901367 0.404040 Ag\n0.993971 0.598633 0.904040 Ag\n0.006029 0.098633 0.595960 Ag\n0.493971 0.401367 0.095960 Ag\n0.250000 0.406356 0.679616 C\n0.250000 0.093644 0.179616 C\n0.750000 0.593644 0.320384 C\n0.750000 0.906356 0.820384 C\n0.250000 0.490390 0.600008 C\n0.250000 0.009610 0.100008 C\n0.750000 0.509610 0.399992 C\n0.750000 0.990390 0.899992 C\n0.137144 0.617814 0.626904 C\n0.362856 0.882186 0.126904 C\n0.637144 0.382186 0.373096 C\n0.862856 0.117814 0.873096 C\n0.862856 0.382186 0.373096 C\n0.637144 0.117814 0.873096 C\n0.362856 0.617814 0.626904 C\n0.137144 0.882186 0.126904 C\n0.250000 0.129034 0.454529 Br\n0.250000 0.370966 0.954529 Br\n0.750000 0.870966 0.545471 Br\n0.750000 0.629034 0.045471 Br\n0.750000 0.291670 0.598691 Br\n0.750000 0.208330 0.098691 Br\n0.250000 0.708330 0.401309 Br\n0.250000 0.791670 0.901309 Br\n0.250000 0.977621 0.698601 Br\n0.250000 0.522379 0.198601 Br\n0.750000 0.022379 0.301399 Br\n0.750000 0.477621 0.801399 Br\n0.250000 0.551290 0.706781 N\n0.250000 0.948710 0.206781 N\n0.750000 0.448710 0.293219 N\n0.750000 0.051290 0.793219 N\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ag",
"C",
"Br",
"N"
],
"chemical_system": "Ag-Br-C-N",
"density": 3.409557706414568,
"density_atomic": 0.03967713964533382,
"volume": 1008.1371882537946,
"volume_molar": 15.177860132637425,
"formula_full": "Ag8 C16 Br12 N4",
"formula_reduced": "Ag2C4Br3N",
"formula_anonymous": "AB2C3D4",
"energy": -180.19560756,
"energy_per_atom": -4.504890189,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -172.34360756,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 4.8548642,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.233000Z",
"spacegroup": 62
}
]
}