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{
"id": "mp-1079402",
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"structure_string": "Ce2 Si4 Ir2\n1.0\n2.104517 -8.414842 0.000000\n2.104517 8.414842 0.000000\n0.000000 0.000000 4.186458\nCe Si Ir\n2 4 2\ndirect\n0.893876 0.106124 0.750000 Ce\n0.106124 0.893876 0.250000 Ce\n0.536165 0.463835 0.750000 Si\n0.463835 0.536165 0.250000 Si\n0.249270 0.750730 0.750000 Si\n0.750730 0.249270 0.250000 Si\n0.676972 0.323028 0.750000 Ir\n0.323028 0.676972 0.250000 Ir\n",
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{
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"formula_full": "Cd8 Ge4 O16",
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"updated_at": "2021-11-28T01:35:31.068000Z",
"spacegroup": 62
},
{
"id": "mp-1018669",
"created_at": "2022-09-04T14:41:56.528320Z",
"structure_string": "Ce2 Tl2 Zn2\n1.0\n2.414289 -4.181672 0.000000\n2.414289 4.181672 0.000000\n0.000000 0.000000 7.468275\nCe Tl Zn\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.333333 0.666667 0.250000 Tl\n0.666667 0.333333 0.750000 Tl\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n",
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},
{
"id": "mp-1061979",
"created_at": "2022-09-04T14:41:56.532288Z",
"structure_string": "Tb1 Pd2\n1.0\n-1.983345 1.983345 4.238190\n1.983345 -1.983345 4.238190\n1.983345 1.983345 -4.238190\nTb Pd\n1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
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"spacegroup": 139
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{
"id": "mp-9774",
"created_at": "2022-09-04T14:41:56.533139Z",
"structure_string": "Ba4 Sb2 O1\n1.0\n-2.665546 2.665546 9.221389\n2.665546 -2.665546 9.221389\n2.665546 2.665546 -9.221389\nBa Sb O\n4 2 1\ndirect\n0.671142 0.671142 0.000000 Ba\n0.328858 0.328858 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.862574 0.862574 0.000000 Sb\n0.137426 0.137426 0.000000 Sb\n0.500000 0.500000 0.000000 O\n",
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"volume": 262.07687256563446,
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"formula_full": "Ba4 Sb2 O1",
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"updated_at": "2021-11-28T01:35:29.783000Z",
"spacegroup": 139
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{
"id": "mp-569281",
"created_at": "2022-09-04T14:41:56.610581Z",
"structure_string": "Ho4 B16\n1.0\n7.086186 0.000000 0.000000\n0.000000 7.086186 0.000000\n0.000000 0.000000 4.008153\nHo B\n4 16\ndirect\n0.317664 0.182336 0.000000 Ho\n0.682336 0.817664 0.000000 Ho\n0.182336 0.682336 0.000000 Ho\n0.817664 0.317664 0.000000 Ho\n0.500000 0.500000 0.797284 B\n0.086933 0.413067 0.500000 B\n0.586933 0.086933 0.500000 B\n0.676375 0.538546 0.500000 B\n0.913067 0.586933 0.500000 B\n0.461454 0.676375 0.500000 B\n0.000000 0.000000 0.202716 B\n0.500000 0.500000 0.202716 B\n0.000000 0.000000 0.797284 B\n0.823625 0.038546 0.500000 B\n0.413067 0.913067 0.500000 B\n0.961454 0.823625 0.500000 B\n0.323625 0.461454 0.500000 B\n0.538546 0.323625 0.500000 B\n0.038546 0.176375 0.500000 B\n0.176375 0.961454 0.500000 B\n",
"nsites": 20,
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"density": 6.870160088667038,
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"volume": 201.26552310949683,
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"formula_full": "Ho4 B16",
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"updated_at": "2021-11-28T01:35:32.484000Z",
"spacegroup": 127
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{
"id": "mp-864797",
"created_at": "2022-09-04T14:41:56.513920Z",
"structure_string": "Nd4 Cr4 Se12\n1.0\n3.968787 0.000000 0.000000\n0.000000 8.142276 0.000000\n0.000000 0.000000 13.730272\nNd Cr Se\n4 4 12\ndirect\n0.250000 0.096614 0.171062 Nd\n0.750000 0.403386 0.671062 Nd\n0.250000 0.596614 0.328938 Nd\n0.750000 0.903386 0.828938 Nd\n0.750000 0.661285 0.051281 Cr\n0.250000 0.338715 0.948719 Cr\n0.750000 0.161285 0.448719 Cr\n0.250000 0.838715 0.551281 Cr\n0.250000 0.486473 0.109021 Se\n0.250000 0.843509 0.996165 Se\n0.750000 0.513527 0.890979 Se\n0.250000 0.343509 0.503835 Se\n0.750000 0.156491 0.003835 Se\n0.750000 0.810631 0.212089 Se\n0.250000 0.689369 0.712089 Se\n0.750000 0.310631 0.287911 Se\n0.250000 0.189369 0.787911 Se\n0.750000 0.656491 0.496165 Se\n0.250000 0.986473 0.390979 Se\n0.750000 0.013527 0.609021 Se\n",
"nsites": 20,
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"density": 6.483845685339866,
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"volume": 443.6931786502666,
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"formula_full": "Nd4 Cr4 Se12",
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{
"id": "mp-1222890",
"created_at": "2022-09-04T14:41:56.521553Z",
"structure_string": "La1 Fe1 Si2 Rh1\n1.0\n-2.057491 2.057491 5.064386\n2.057491 -2.057491 5.064386\n2.057491 2.057491 -5.064386\nLa Fe Si Rh\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.750000 0.500000 Fe\n0.634689 0.634689 0.000000 Si\n0.365311 0.365311 0.000000 Si\n0.750000 0.250000 0.500000 Rh\n",
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{
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"structure_string": "Ce6 F18\n1.0\n3.590556 -6.219026 0.000000\n3.590556 6.219026 0.000000\n0.000000 0.000000 7.325908\nCe F\n6 18\ndirect\n0.658083 0.000000 0.250000 Ce\n0.000000 0.658083 0.250000 Ce\n0.341917 0.341917 0.250000 Ce\n0.341917 0.000000 0.750000 Ce\n0.000000 0.341917 0.750000 Ce\n0.658083 0.658083 0.750000 Ce\n0.368543 0.058775 0.079372 F\n0.941225 0.309767 0.079372 F\n0.690233 0.631457 0.079372 F\n0.309767 0.941225 0.420628 F\n0.631457 0.690233 0.420628 F\n0.058775 0.368543 0.420628 F\n0.631457 0.941225 0.920628 F\n0.058775 0.690233 0.920628 F\n0.309767 0.368543 0.920628 F\n0.690233 0.058775 0.579372 F\n0.368543 0.309767 0.579372 F\n0.941225 0.631457 0.579372 F\n0.333333 0.666667 0.187367 F\n0.666667 0.333333 0.312633 F\n0.666667 0.333333 0.812633 F\n0.333333 0.666667 0.687367 F\n0.000000 0.000000 0.250000 F\n0.000000 0.000000 0.750000 F\n",
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{
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"structure_string": "Co2 Sb2\n1.0\n1.937106 -3.355166 0.000000\n1.937106 3.355166 0.000000\n0.000000 0.000000 5.205907\nCo Sb\n2 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.333333 0.666667 0.250000 Sb\n0.666667 0.333333 0.750000 Sb\n",
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{
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"structure_string": "Ce2 Br6 O14\n1.0\n8.024034 1.307403 -1.444378\n3.882917 10.077094 -1.339619\n-0.257122 0.953947 6.621935\nCe Br O\n2 6 14\ndirect\n0.305975 0.804463 0.831828 Ce\n0.693996 0.195538 0.168262 Ce\n0.339266 0.521850 0.231652 Br\n0.660708 0.478179 0.768323 Br\n0.231817 0.977591 0.269426 Br\n0.768193 0.022420 0.730559 Br\n0.228223 0.219067 0.860712 Br\n0.771770 0.780948 0.139248 Br\n0.979247 0.904624 0.650645 O\n0.020761 0.095368 0.349308 O\n0.380140 0.838505 0.593884 O\n0.619775 0.161479 0.406315 O\n0.082371 0.588193 0.679445 O\n0.917684 0.411768 0.320526 O\n0.211153 0.462611 0.672570 O\n0.788901 0.537352 0.327385 O\n0.156118 0.028659 0.997735 O\n0.843896 0.971363 0.002246 O\n0.301609 0.658119 0.042556 O\n0.698402 0.341909 0.957364 O\n0.533883 0.814058 0.095153 O\n0.466112 0.185938 0.904860 O\n",
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"id": "mp-1205148",
"created_at": "2022-09-04T14:41:56.581010Z",
"structure_string": "Pr2 H40 S8 N10 O32\n1.0\n11.588522 4.136442 0.000000\n-11.588522 4.136442 0.000000\n0.000000 3.048598 8.941675\nPr H S N O\n2 40 8 10 32\ndirect\n0.074837 0.923324 0.501833 Pr\n0.923324 0.074837 0.001833 Pr\n0.274694 0.657357 0.625206 H\n0.657357 0.274694 0.125206 H\n0.215284 0.694037 0.492347 H\n0.694037 0.215284 0.992347 H\n0.432754 0.835934 0.471858 H\n0.835934 0.432754 0.971858 H\n0.291566 0.628915 0.456008 H\n0.628915 0.291566 0.956008 H\n0.542252 0.723386 0.853596 H\n0.723386 0.542252 0.353596 H\n0.633669 0.680067 0.779093 H\n0.680067 0.633669 0.279093 H\n0.585609 0.747673 0.667568 H\n0.747673 0.585609 0.167568 H\n0.414399 0.540835 0.792407 H\n0.540835 0.414399 0.292407 H\n0.269572 0.453524 0.150499 H\n0.453524 0.269572 0.650499 H\n0.312797 0.362178 0.225584 H\n0.362178 0.312797 0.725584 H\n0.253078 0.417516 0.335501 H\n0.417516 0.253078 0.835501 H\n0.456020 0.583843 0.205571 H\n0.583843 0.456020 0.705571 H\n0.970291 0.375808 0.208533 H\n0.375808 0.970291 0.708533 H\n0.887451 0.336414 0.390004 H\n0.336414 0.887451 0.890004 H\n0.914968 0.224332 0.342609 H\n0.224332 0.914968 0.842609 H\n0.756961 0.178209 0.301179 H\n0.178209 0.756961 0.801179 H\n0.630526 0.042765 0.799098 H\n0.042765 0.630526 0.299098 H\n0.663827 0.109391 0.614538 H\n0.109391 0.663827 0.114538 H\n0.773220 0.081546 0.671240 H\n0.081546 0.773220 0.171240 H\n0.829047 0.251125 0.693213 H\n0.251125 0.829047 0.193213 H\n0.101791 0.225320 0.630188 S\n0.225320 0.101791 0.130188 S\n0.776092 0.899368 0.372566 S\n0.899368 0.776092 0.872566 S\n0.469070 0.114675 0.421622 S\n0.114675 0.469070 0.921622 S\n0.882096 0.529742 0.584714 S\n0.529742 0.882096 0.084714 S\n0.303587 0.704050 0.510415 N\n0.704050 0.303587 0.010415 N\n0.543004 0.671476 0.774443 N\n0.671476 0.543004 0.274443 N\n0.324335 0.455156 0.227990 N\n0.455156 0.324335 0.727990 N\n0.883210 0.279160 0.313869 N\n0.279160 0.883210 0.813869 N\n0.723502 0.120082 0.691519 N\n0.120082 0.723502 0.191519 N\n0.906421 0.065647 0.719901 O\n0.065647 0.906421 0.219901 O\n0.156104 0.172267 0.543240 O\n0.172267 0.156104 0.043240 O\n0.202010 0.301348 0.744729 O\n0.301348 0.202010 0.244729 O\n0.141974 0.358228 0.525150 O\n0.358228 0.141974 0.025150 O\n0.829745 0.845155 0.458996 O\n0.845155 0.829745 0.958996 O\n0.692227 0.792616 0.263213 O\n0.792616 0.692227 0.763213 O\n0.936805 0.092878 0.277709 O\n0.092878 0.936805 0.777709 O\n0.650729 0.867863 0.478334 O\n0.867863 0.650729 0.978334 O\n0.396750 0.151301 0.513214 O\n0.151301 0.396750 0.013214 O\n0.505437 0.048857 0.522185 O\n0.048857 0.505437 0.022185 O\n0.638585 0.280268 0.302678 O\n0.280268 0.638585 0.802678 O\n0.323336 0.971403 0.360100 O\n0.971403 0.323336 0.860100 O\n0.845350 0.601693 0.491516 O\n0.601693 0.845350 0.991516 O\n0.718691 0.360463 0.702288 O\n0.360463 0.718691 0.202288 O\n0.026287 0.678583 0.644866 O\n0.678583 0.026287 0.144866 O\n0.955731 0.500330 0.482970 O\n0.500330 0.955731 0.982970 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"Pr",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-Pr-S",
"density": 2.3839529508505186,
"density_atomic": 0.1073208150526318,
"volume": 857.2428373273327,
"volume_molar": 5.611344599877152,
"formula_full": "Pr2 H40 S8 N10 O32",
"formula_reduced": "PrH20S4N5O16",
"formula_anonymous": "AB4C5D16E20",
"energy": -545.7061107500001,
"energy_per_atom": -5.931588160326088,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.11211075,
"band_gap": 5.2993,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0032349,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.657000Z",
"spacegroup": 9
}
]
}