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{
"id": "mp-1192662",
"created_at": "2022-09-04T14:46:25.781247Z",
"structure_string": "Sr2 Cu18 Sn8\n1.0\n-4.347922 4.347922 6.292315\n4.347922 -4.347922 6.292315\n4.347922 4.347922 -6.292315\nSr Cu Sn\n2 18 8\ndirect\n0.750000 0.750000 0.000000 Sr\n0.250000 0.250000 0.000000 Sr\n0.434371 0.934371 0.717819 Cu\n0.216552 0.716552 0.282181 Cu\n0.934371 0.216552 0.500000 Cu\n0.716552 0.434371 0.500000 Cu\n0.565629 0.065629 0.282181 Cu\n0.783448 0.283448 0.717819 Cu\n0.065629 0.783448 0.500000 Cu\n0.283448 0.565629 0.500000 Cu\n0.056145 0.202744 0.258889 Cu\n0.943855 0.797256 0.741111 Cu\n0.556145 0.297256 0.853401 Cu\n0.443855 0.702744 0.146599 Cu\n0.797256 0.056145 0.853401 Cu\n0.202744 0.943855 0.146599 Cu\n0.702744 0.556145 0.258889 Cu\n0.297256 0.443855 0.741111 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.059325 0.559325 0.868889 Sn\n0.690435 0.190435 0.131111 Sn\n0.559325 0.690435 0.500000 Sn\n0.190435 0.059325 0.500000 Sn\n0.940675 0.440675 0.131111 Sn\n0.309565 0.809565 0.868889 Sn\n0.440675 0.309565 0.500000 Sn\n0.809565 0.940675 0.500000 Sn\n",
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{
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"structure_string": "Na12 Al4 N8\n1.0\n6.487185 0.000000 -0.268690\n0.000000 8.484145 0.000000\n-3.659395 0.000000 7.785937\nNa Al N\n12 4 8\ndirect\n0.250423 0.001086 0.005398 Na\n0.749577 0.501086 0.494602 Na\n0.749577 0.998914 0.994602 Na\n0.250423 0.498914 0.505398 Na\n0.248254 0.504346 0.879157 Na\n0.751746 0.004346 0.620843 Na\n0.751746 0.495654 0.120843 Na\n0.248254 0.995654 0.379157 Na\n0.749503 0.297258 0.814833 Na\n0.250497 0.797258 0.685167 Na\n0.250497 0.702742 0.185167 Na\n0.749503 0.202742 0.314833 Na\n0.228549 0.182169 0.684653 Al\n0.771451 0.682169 0.815347 Al\n0.771451 0.817831 0.315347 Al\n0.228549 0.317831 0.184653 Al\n0.453284 0.053736 0.709815 N\n0.546716 0.553736 0.790185 N\n0.546716 0.946264 0.290185 N\n0.453284 0.446264 0.209815 N\n0.982533 0.289824 0.654581 N\n0.017467 0.789824 0.845419 N\n0.017467 0.710176 0.345419 N\n0.982533 0.210176 0.154581 N\n",
"nsites": 24,
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"elements": [
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"density_atomic": 0.057118089038209974,
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"formula_full": "Na12 Al4 N8",
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"spacegroup": 14
},
{
"id": "mp-1111193",
"created_at": "2022-09-04T14:46:25.782013Z",
"structure_string": "K2 Sc1 Tl1 Br6\n1.0\n0.000000 5.821029 5.821029\n5.821029 0.000000 5.821029\n5.821029 5.821029 0.000000\nK Sc Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Tl\n0.771620 0.228380 0.228380 Br\n0.228380 0.228380 0.771620 Br\n0.228380 0.771620 0.771620 Br\n0.228380 0.771620 0.228380 Br\n0.771620 0.228380 0.771620 Br\n0.771620 0.771620 0.228380 Br\n",
"nsites": 10,
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"density": 3.3968136317163014,
"density_atomic": 0.02534957692880938,
"volume": 394.4839011745069,
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"formula_full": "K2 Sc1 Tl1 Br6",
"formula_reduced": "K2ScTlBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.17058694,
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},
{
"id": "mp-1227351",
"created_at": "2022-09-04T14:46:25.783900Z",
"structure_string": "Ca2 Ga7 Ag1\n1.0\n4.314653 0.000000 0.000000\n0.000000 4.314653 0.000000\n0.000000 0.000000 11.071440\nCa Ga Ag\n2 7 1\ndirect\n0.500000 0.000000 0.750020 Ca\n0.000000 0.500000 0.249980 Ca\n0.000000 0.500000 0.861490 Ga\n0.500000 0.000000 0.362339 Ga\n0.500000 0.000000 0.138510 Ga\n0.000000 0.500000 0.637661 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ag\n",
"nsites": 10,
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"density": 5.446966042986802,
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"volume": 206.10847912216263,
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"formula_full": "Ca2 Ga7 Ag1",
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"updated_at": "2021-11-28T01:37:33.401000Z",
"spacegroup": 115
},
{
"id": "mp-1209165",
"created_at": "2022-09-04T14:46:25.790846Z",
"structure_string": "Sb2 C4 N4 F10\n1.0\n3.542802 -8.346031 0.000000\n3.542802 8.346031 0.000000\n0.000000 0.000000 6.866785\nSb C N F\n2 4 4 10\ndirect\n0.868011 0.131989 0.250000 Sb\n0.131989 0.868011 0.750000 Sb\n0.581666 0.418334 0.250000 C\n0.418334 0.581666 0.750000 C\n0.663430 0.336570 0.250000 C\n0.336570 0.663430 0.750000 C\n0.732909 0.267091 0.250000 N\n0.267091 0.732909 0.750000 N\n0.511673 0.488327 0.250000 N\n0.488327 0.511673 0.750000 N\n0.054727 0.341917 0.434220 F\n0.945273 0.658083 0.934220 F\n0.658083 0.945273 0.065780 F\n0.341917 0.054727 0.565780 F\n0.034004 0.323103 0.045068 F\n0.965996 0.676897 0.545068 F\n0.676897 0.965996 0.454932 F\n0.323103 0.034004 0.954932 F\n0.980847 0.019153 0.250000 F\n0.019153 0.980847 0.750000 F\n",
"nsites": 20,
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"elements": [
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],
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"density": 2.1982482482906414,
"density_atomic": 0.04925152423102663,
"volume": 406.0788028850636,
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"formula_full": "Sb2 C4 N4 F10",
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"energy": -125.19047859,
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"spacegroup": 20
},
{
"id": "mp-510293",
"created_at": "2022-09-04T14:46:25.855998Z",
"structure_string": "Pb6 Se2 O10\n1.0\n5.388227 -5.556166 0.000000\n5.388227 5.556166 0.000000\n0.000000 0.000000 5.898421\nPb Se O\n6 2 10\ndirect\n0.113633 0.886367 0.184469 Pb\n0.886367 0.113633 0.684469 Pb\n0.644280 0.859260 0.187747 Pb\n0.355720 0.140740 0.687747 Pb\n0.140740 0.355720 0.187747 Pb\n0.859260 0.644280 0.687747 Pb\n0.628990 0.371010 0.141576 Se\n0.371010 0.628990 0.641576 Se\n0.868996 0.863719 0.951279 O\n0.131004 0.136281 0.451279 O\n0.136281 0.131004 0.951279 O\n0.863719 0.868996 0.451279 O\n0.775937 0.224063 0.230987 O\n0.224063 0.775937 0.730987 O\n0.441286 0.302519 0.283958 O\n0.558714 0.697481 0.783958 O\n0.697481 0.558714 0.283958 O\n0.302519 0.441286 0.783958 O\n",
"nsites": 18,
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],
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"density": 7.340013468822858,
"density_atomic": 0.05096659805029016,
"volume": 353.17248332405666,
"volume_molar": 11.815857817423455,
"formula_full": "Pb6 Se2 O10",
"formula_reduced": "Pb3SeO5",
"formula_anonymous": "AB3C5",
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"spacegroup": 36
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{
"id": "mp-505517",
"created_at": "2022-09-04T14:46:25.865942Z",
"structure_string": "Ba1 Nb4 O6\n1.0\n4.242957 0.000000 0.000000\n0.000000 4.242957 0.000000\n0.000000 0.000000 8.301189\nBa Nb O\n1 4 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Nb\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.253557 Nb\n0.500000 0.500000 0.746443 Nb\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.243110 O\n0.000000 0.500000 0.243110 O\n0.500000 0.000000 0.756890 O\n0.000000 0.500000 0.756890 O\n0.000000 0.000000 0.500000 O\n",
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"volume": 149.44368325334617,
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"formula_full": "Ba1 Nb4 O6",
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{
"id": "mp-1042444",
"created_at": "2022-09-04T14:46:25.783674Z",
"structure_string": "Mg4 Sb6 O16\n1.0\n3.267495 -5.659467 0.000000\n3.267495 5.659467 0.000000\n0.000000 0.000000 9.625322\nMg Sb O\n4 6 16\ndirect\n0.666667 0.333333 0.029424 Mg\n0.333333 0.666667 0.529424 Mg\n0.666667 0.333333 0.404683 Mg\n0.333333 0.666667 0.904683 Mg\n0.669646 0.834823 0.242235 Sb\n0.834823 0.165177 0.742235 Sb\n0.165177 0.330354 0.242235 Sb\n0.834823 0.669646 0.742235 Sb\n0.330354 0.165177 0.742235 Sb\n0.165177 0.834823 0.242235 Sb\n0.830252 0.169748 0.146084 O\n0.660504 0.830252 0.646084 O\n0.169748 0.339496 0.646084 O\n0.830252 0.660504 0.146084 O\n0.339496 0.169748 0.146084 O\n0.169748 0.830252 0.646084 O\n0.517725 0.482275 0.876464 O\n0.035450 0.517725 0.376464 O\n0.482275 0.964550 0.376464 O\n0.517725 0.035450 0.876464 O\n0.000000 0.000000 0.348201 O\n0.000000 0.000000 0.848201 O\n0.333333 0.666667 0.116848 O\n0.964550 0.482275 0.876464 O\n0.482275 0.517725 0.376464 O\n0.666667 0.333333 0.616848 O\n",
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"volume": 355.98830143782686,
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"formula_full": "Mg4 Sb6 O16",
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{
"id": "mp-1214851",
"created_at": "2022-09-04T14:46:25.795686Z",
"structure_string": "Al6 Co6 Si8\n1.0\n-4.051910 4.051910 4.051910\n4.051910 -4.051910 4.051910\n4.051910 4.051910 -4.051910\nAl Co Si\n6 6 8\ndirect\n0.500000 0.750000 0.250000 Al\n0.500000 0.250000 0.750000 Al\n0.250000 0.500000 0.750000 Al\n0.750000 0.500000 0.250000 Al\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.000000 0.334873 0.334873 Co\n0.000000 0.665127 0.665127 Co\n0.334873 0.000000 0.334873 Co\n0.665127 0.000000 0.665127 Co\n0.334873 0.334873 0.000000 Co\n0.665127 0.665127 0.000000 Co\n0.324351 0.324351 0.324351 Si\n0.675649 0.675649 0.675649 Si\n0.000000 0.000000 0.675649 Si\n0.000000 0.675649 0.000000 Si\n0.000000 0.000000 0.324351 Si\n0.000000 0.324351 0.000000 Si\n0.675649 0.000000 0.000000 Si\n0.324351 0.000000 0.000000 Si\n",
"nsites": 20,
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"volume": 266.09662262553155,
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"formula_full": "Al6 Co6 Si8",
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{
"id": "mp-863763",
"created_at": "2022-09-04T14:46:25.800230Z",
"structure_string": "K2 Y4 Cu4 Se9\n1.0\n2.061561 7.179185 0.000000\n-2.061561 7.179185 0.000000\n0.000000 5.497822 15.616788\nK Y Cu Se\n2 4 4 9\ndirect\n0.032693 0.032693 0.731047 K\n0.967307 0.967307 0.268953 K\n0.231908 0.231908 0.896957 Y\n0.344879 0.344879 0.555890 Y\n0.655121 0.655121 0.444110 Y\n0.768092 0.768092 0.103043 Y\n0.425215 0.425215 0.970911 Cu\n0.760016 0.760016 0.728617 Cu\n0.239984 0.239984 0.271383 Cu\n0.574785 0.574785 0.029089 Cu\n0.865401 0.865401 0.921961 Se\n0.607108 0.607108 0.870435 Se\n0.355609 0.355609 0.722642 Se\n0.698147 0.698147 0.604792 Se\n0.000000 0.000000 0.500000 Se\n0.301853 0.301853 0.395208 Se\n0.644391 0.644391 0.277358 Se\n0.392892 0.392892 0.129565 Se\n0.134599 0.134599 0.078039 Se\n",
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{
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"structure_string": "Yb1 Zn2 Si2\n1.0\n-2.107744 2.107744 5.054076\n2.107744 -2.107744 5.054076\n2.107744 2.107744 -5.054076\nYb Zn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.384515 0.384515 0.000000 Si\n0.615485 0.615485 0.000000 Si\n",
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"density": 6.6565484695751325,
"density_atomic": 0.055671448513032455,
"volume": 89.81264424670971,
"volume_molar": 10.817287713629803,
"formula_full": "Yb1 Zn2 Si2",
"formula_reduced": "Yb(ZnSi)2",
"formula_anonymous": "AB2C2",
"energy": -16.46724713,
"energy_per_atom": -3.293449426,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -16.60924713,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.29e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.111000Z",
"spacegroup": 139
},
{
"id": "mp-1215160",
"created_at": "2022-09-04T14:46:25.814831Z",
"structure_string": "Al8 Re24 B2\n1.0\n0.000000 13.610824 13.610824\n13.610824 0.000000 13.610824\n13.610824 13.610824 0.000000\nAl Re B\n8 24 2\ndirect\n0.205673 0.205673 0.205673 Al\n0.205673 0.205673 0.382982 Al\n0.205673 0.382982 0.205673 Al\n0.044327 0.044327 0.867018 Al\n0.044327 0.044327 0.044327 Al\n0.382982 0.205673 0.205673 Al\n0.044327 0.867018 0.044327 Al\n0.867018 0.044327 0.044327 Al\n0.805188 0.437735 0.437735 Re\n0.437735 0.805188 0.319342 Re\n0.437735 0.319342 0.805188 Re\n0.437735 0.805188 0.437735 Re\n0.444812 0.812265 0.930658 Re\n0.444812 0.812265 0.812265 Re\n0.319342 0.437735 0.437735 Re\n0.319342 0.437735 0.805188 Re\n0.812265 0.444812 0.812265 Re\n0.812265 0.444812 0.930658 Re\n0.805188 0.437735 0.319342 Re\n0.812265 0.930658 0.812265 Re\n0.812265 0.930658 0.444812 Re\n0.437735 0.319342 0.437735 Re\n0.930658 0.812265 0.444812 Re\n0.930658 0.812265 0.812265 Re\n0.437735 0.437735 0.805188 Re\n0.319342 0.805188 0.437735 Re\n0.437735 0.437735 0.319342 Re\n0.805188 0.319342 0.437735 Re\n0.930658 0.444812 0.812265 Re\n0.812265 0.812265 0.444812 Re\n0.444812 0.930658 0.812265 Re\n0.812265 0.812265 0.930658 Re\n0.000000 0.000000 0.000000 B\n0.250000 0.250000 0.250000 B\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Al",
"Re",
"B"
],
"chemical_system": "Al-B-Re",
"density": 1.5497390865492082,
"density_atomic": 0.006742107404831851,
"volume": 5042.933604948698,
"volume_molar": 89.32134121275085,
"formula_full": "Al8 Re24 B2",
"formula_reduced": "Al4Re12B",
"formula_anonymous": "AB4C12",
"energy": -199.0347101,
"energy_per_atom": -5.853962061764706,
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"energy_uncorrected": -199.0347101,
"band_gap": 0.0104000000000001,
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"total_magnetization": 10.0440883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.189000Z",
"spacegroup": 227
}
]
}