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{
"id": "mp-1182070",
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{
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{
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{
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"structure_string": "Sm1 B2\n1.0\n1.667072 -2.887454 0.000000\n1.667072 2.887454 0.000000\n0.000000 0.000000 4.030790\nSm B\n1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n",
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{
"id": "mp-974325",
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"structure_string": "Nd2 Dy6\n1.0\n3.641933 -6.308013 0.000000\n3.641933 6.308013 0.000000\n0.000000 0.000000 5.736223\nNd Dy\n2 6\ndirect\n0.666667 0.333333 0.250000 Nd\n0.333333 0.666667 0.750000 Nd\n0.834691 0.165309 0.750000 Dy\n0.330617 0.165309 0.750000 Dy\n0.834691 0.669383 0.750000 Dy\n0.165309 0.834691 0.250000 Dy\n0.669383 0.834691 0.250000 Dy\n0.165309 0.330617 0.250000 Dy\n",
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{
"id": "mp-1199312",
"created_at": "2022-09-04T14:39:16.705164Z",
"structure_string": "Rb6 Al6 P12 H12 O48\n1.0\n-4.117649 -7.131978 0.000000\n-8.235299 0.000000 0.000000\n-4.117649 -2.377326 -17.177476\nRb Al P H O\n6 6 12 12 48\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.333355 0.333355 0.999934 Rb\n0.833355 0.833355 0.499934 Rb\n0.666645 0.666645 0.000066 Rb\n0.166645 0.166645 0.500066 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.912343 0.912343 0.262972 Al\n0.412343 0.412343 0.762972 Al\n0.087657 0.087657 0.737028 Al\n0.587657 0.587657 0.237028 Al\n0.715938 0.252962 0.138615 P\n0.892485 0.715938 0.138615 P\n0.252962 0.892485 0.138615 P\n0.752962 0.215938 0.638615 P\n0.392485 0.752962 0.638615 P\n0.215938 0.392485 0.638615 P\n0.284062 0.747038 0.861385 P\n0.107515 0.284062 0.861385 P\n0.747038 0.107515 0.861385 P\n0.247038 0.784062 0.361385 P\n0.607515 0.247038 0.361385 P\n0.784062 0.607515 0.361385 P\n0.437407 0.500159 0.135603 H\n0.926831 0.437407 0.135603 H\n0.500159 0.926831 0.135603 H\n0.000159 0.937407 0.635603 H\n0.426831 0.000159 0.635603 H\n0.937407 0.426831 0.635603 H\n0.562593 0.499841 0.864397 H\n0.073169 0.562593 0.864397 H\n0.499841 0.073169 0.864397 H\n0.999841 0.062593 0.364397 H\n0.573169 0.999841 0.364397 H\n0.062593 0.573169 0.364397 H\n0.844140 0.198767 0.062518 O\n0.894575 0.844140 0.062518 O\n0.198767 0.894575 0.062518 O\n0.698767 0.344140 0.562518 O\n0.394575 0.698767 0.562518 O\n0.344140 0.394575 0.562518 O\n0.155860 0.801233 0.937482 O\n0.105425 0.155860 0.937482 O\n0.801233 0.105425 0.937482 O\n0.301233 0.655860 0.437482 O\n0.605425 0.301233 0.437482 O\n0.655860 0.605425 0.437482 O\n0.721175 0.088209 0.200825 O\n0.989791 0.721175 0.200825 O\n0.088209 0.989791 0.200825 O\n0.588209 0.221175 0.700825 O\n0.489791 0.588209 0.700825 O\n0.221175 0.489791 0.700825 O\n0.278825 0.911791 0.799175 O\n0.010209 0.278825 0.799175 O\n0.911791 0.010209 0.799175 O\n0.411791 0.778825 0.299175 O\n0.510209 0.411791 0.299175 O\n0.778825 0.510209 0.299175 O\n0.748926 0.398115 0.167348 O\n0.685611 0.748926 0.167348 O\n0.398115 0.685611 0.167348 O\n0.898115 0.248926 0.667348 O\n0.185611 0.898115 0.667348 O\n0.248926 0.185611 0.667348 O\n0.251074 0.601885 0.832652 O\n0.314389 0.251074 0.832652 O\n0.601885 0.314389 0.832652 O\n0.101885 0.751074 0.332652 O\n0.814389 0.101885 0.332652 O\n0.751074 0.814389 0.332652 O\n0.500073 0.369356 0.119074 O\n0.011498 0.500073 0.119074 O\n0.369356 0.011498 0.119074 O\n0.869356 0.000072 0.619074 O\n0.511498 0.869356 0.619074 O\n0.000072 0.511498 0.619074 O\n0.499927 0.630644 0.880926 O\n0.988502 0.499928 0.880926 O\n0.630644 0.988502 0.880926 O\n0.130644 0.999928 0.380926 O\n0.488502 0.130644 0.380926 O\n0.999928 0.488502 0.380926 O\n",
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"formula_full": "Rb6 Al6 P12 H12 O48",
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{
"id": "mp-753524",
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"structure_string": "La2 Bi7 O14\n1.0\n6.939945 0.000000 0.000000\n-3.382901 6.069334 0.000000\n-1.060433 -2.073315 10.412092\nLa Bi O\n2 7 14\ndirect\n0.995124 0.993260 0.985115 La\n0.665640 0.335243 0.005420 La\n0.772502 0.750968 0.302739 Bi\n0.323628 0.654697 0.978118 Bi\n0.546126 0.873155 0.691897 Bi\n0.074207 0.433641 0.296416 Bi\n0.223992 0.246435 0.688929 Bi\n0.923829 0.565698 0.691590 Bi\n0.453066 0.127859 0.302202 Bi\n0.716291 0.728289 0.096802 O\n0.380672 0.404586 0.331351 O\n0.637982 0.982238 0.902054 O\n0.633360 0.615759 0.690041 O\n0.118457 0.805391 0.326367 O\n0.043350 0.352946 0.091700 O\n0.260351 0.590717 0.768100 O\n0.312865 0.300056 0.901548 O\n0.175628 0.909391 0.695306 O\n0.736894 0.408480 0.230680 O\n0.833226 0.112013 0.331146 O\n0.953114 0.619477 0.902075 O\n0.884241 0.167994 0.693364 O\n0.335456 0.021708 0.097040 O\n",
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{
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"structure_string": "Mg2 Si4\n1.0\n-2.012313 3.230962 3.923021\n2.012313 -3.230962 3.923021\n2.012313 3.230962 -3.923021\nMg Si\n2 4\ndirect\n0.828982 0.578982 0.250000 Mg\n0.171018 0.421018 0.750000 Mg\n0.210900 0.149810 0.061090 Si\n0.789100 0.850190 0.938910 Si\n0.588721 0.149810 0.438910 Si\n0.411279 0.850190 0.561090 Si\n",
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{
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"created_at": "2022-09-04T14:39:16.724920Z",
"structure_string": "Nb2 H2\n1.0\n1.823536 -2.411588 0.000000\n1.823536 2.411588 0.000000\n0.000000 0.000000 4.826136\nNb H\n2 2\ndirect\n0.750000 0.250000 0.268144 Nb\n0.250000 0.750000 0.731856 Nb\n0.250000 0.250000 0.000000 H\n0.750000 0.750000 0.000000 H\n",
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{
"id": "mp-1203015",
"created_at": "2022-09-04T14:39:16.750400Z",
"structure_string": "Ta6 Br30\n1.0\n9.780935 10.623014 0.000000\n-9.780935 10.623014 0.000000\n0.000000 0.123328 6.790833\nTa Br\n6 30\ndirect\n0.608173 0.391827 0.500000 Ta\n0.391827 0.608173 0.500000 Ta\n0.274949 0.058607 0.021065 Ta\n0.058607 0.274949 0.021065 Ta\n0.725051 0.941393 0.978935 Ta\n0.941393 0.725051 0.978935 Ta\n0.119189 0.119189 0.818164 Br\n0.880811 0.880811 0.181836 Br\n0.299744 0.928814 0.794358 Br\n0.928814 0.299744 0.794358 Br\n0.700256 0.071186 0.205642 Br\n0.071186 0.700256 0.205642 Br\n0.170109 0.973848 0.240395 Br\n0.973848 0.170109 0.240395 Br\n0.829891 0.026152 0.759605 Br\n0.026152 0.829891 0.759605 Br\n0.405006 0.033809 0.246869 Br\n0.033809 0.405006 0.246869 Br\n0.594994 0.966191 0.753131 Br\n0.966191 0.594994 0.753131 Br\n0.214223 0.214223 0.224647 Br\n0.785777 0.785777 0.775353 Br\n0.503471 0.307776 0.290112 Br\n0.307776 0.503471 0.290112 Br\n0.496529 0.692224 0.709888 Br\n0.692224 0.496529 0.709888 Br\n0.359501 0.163894 0.802511 Br\n0.163894 0.359501 0.802511 Br\n0.640499 0.836106 0.197489 Br\n0.836106 0.640499 0.197489 Br\n0.738314 0.367018 0.268748 Br\n0.367018 0.738314 0.268748 Br\n0.261686 0.632982 0.731252 Br\n0.632982 0.261686 0.731252 Br\n0.547851 0.547851 0.291827 Br\n0.452149 0.452149 0.708173 Br\n",
"nsites": 36,
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{
"id": "mp-1094609",
"created_at": "2022-09-04T14:39:16.754671Z",
"structure_string": "Li1 Mg5\n1.0\n1.616613 5.720334 0.000000\n-1.616613 5.720334 0.000000\n0.000000 1.874654 7.204322\nLi Mg\n1 5\ndirect\n0.611037 0.611037 0.277804 Li\n0.000337 0.000337 0.003911 Mg\n0.332222 0.332222 0.333190 Mg\n0.945942 0.945942 0.607476 Mg\n0.666268 0.666268 0.665380 Mg\n0.277527 0.277527 0.945572 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Li",
"Mg"
],
"chemical_system": "Li-Mg",
"density": 1.6009830503409779,
"density_atomic": 0.045029869164725504,
"volume": 133.2448908090576,
"volume_molar": 13.373658133382921,
"formula_full": "Li1 Mg5",
"formula_reduced": "LiMg5",
"formula_anonymous": "AB5",
"energy": -9.97583546,
"energy_per_atom": -1.6626392433333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.97583546,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.045776,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.291000Z",
"spacegroup": 8
},
{
"id": "mp-1232135",
"created_at": "2022-09-04T14:39:16.767214Z",
"structure_string": "Tm8 Mg4 Se16\n1.0\n8.065022 0.000000 0.000000\n0.000000 7.724805 0.000000\n0.000000 0.000000 11.945413\nTm Mg Se\n8 4 16\ndirect\n0.059638 0.750000 0.309670 Tm\n0.940362 0.250000 0.690330 Tm\n0.440362 0.250000 0.809670 Tm\n0.559638 0.750000 0.190330 Tm\n0.050821 0.250000 0.016512 Tm\n0.949179 0.750000 0.983488 Tm\n0.449179 0.750000 0.516512 Tm\n0.550821 0.250000 0.483488 Tm\n0.171896 0.250000 0.400902 Mg\n0.828104 0.750000 0.599098 Mg\n0.328104 0.750000 0.900902 Mg\n0.671896 0.250000 0.099098 Mg\n0.120622 0.505204 0.840991 Se\n0.879378 0.494796 0.159009 Se\n0.379378 0.494796 0.340991 Se\n0.620622 0.505204 0.659009 Se\n0.620622 0.994796 0.659009 Se\n0.379378 0.005204 0.340991 Se\n0.879378 0.005204 0.159009 Se\n0.120622 0.994796 0.840991 Se\n0.879594 0.250000 0.460095 Se\n0.120406 0.750000 0.539905 Se\n0.620406 0.750000 0.960095 Se\n0.379594 0.250000 0.039905 Se\n0.237372 0.750000 0.113229 Se\n0.762628 0.250000 0.886771 Se\n0.262628 0.250000 0.613229 Se\n0.737372 0.750000 0.386771 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tm",
"Mg",
"Se"
],
"chemical_system": "Mg-Se-Tm",
"density": 6.0513619140514425,
"density_atomic": 0.03762389728819838,
"volume": 744.2078577219288,
"volume_molar": 16.00615883535539,
"formula_full": "Tm8 Mg4 Se16",
"formula_reduced": "Tm2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -145.84920018,
"energy_per_atom": -5.208900006428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.29720018,
"band_gap": 1.2396000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.002634,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.497000Z",
"spacegroup": 62
}
]
}