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{
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{
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{
"id": "mp-1225643",
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"structure_string": "Er2 Ga3 Ni1\n1.0\n2.162482 5.073292 0.000000\n-2.162482 5.073292 0.000000\n0.000000 4.754560 5.170408\nEr Ga Ni\n2 3 1\ndirect\n0.456611 0.456611 0.295568 Er\n0.547548 0.547548 0.701750 Er\n0.148920 0.148920 0.310633 Ga\n0.175621 0.175621 0.880017 Ga\n0.837344 0.837344 0.094612 Ga\n0.833956 0.833956 0.717420 Ni\n",
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{
"id": "mp-1219041",
"created_at": "2022-09-04T14:47:20.441867Z",
"structure_string": "Sn3 Sb1 Se2 I5\n1.0\n2.188003 7.194182 0.000000\n-2.188003 7.194182 0.000000\n0.000000 1.860840 12.581083\nSn Sb Se I\n3 1 2 5\ndirect\n0.627859 0.627859 0.482188 Sn\n0.369372 0.369372 0.523266 Sn\n0.651846 0.651846 0.827200 Sn\n0.353236 0.353236 0.181381 Sb\n0.762002 0.762002 0.616084 Se\n0.239764 0.239764 0.379073 Se\n0.714702 0.714702 0.136764 I\n0.293556 0.293556 0.862929 I\n0.956569 0.956569 0.312683 I\n0.038744 0.038744 0.669076 I\n0.992350 0.992350 0.009356 I\n",
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{
"id": "mp-1234729",
"created_at": "2022-09-04T14:47:20.928474Z",
"structure_string": "Mg1 Al4 H12 O12\n1.0\n-4.675817 2.983021 4.480347\n5.499057 -2.577809 5.529528\n4.181162 2.079988 -5.942737\nMg Al H O\n1 4 12 12\ndirect\n0.698587 0.785357 0.668734 Mg\n0.423152 0.905086 0.261867 Al\n0.498756 0.149713 0.665906 Al\n0.995558 0.599442 0.620613 Al\n0.049914 0.310581 0.363975 Al\n0.921573 0.937590 0.511674 H\n0.900110 0.951468 0.165319 H\n0.639514 0.504915 0.919572 H\n0.446474 0.516487 0.127354 H\n0.177854 0.671053 0.457612 H\n0.881358 0.288828 0.568138 H\n0.338372 0.191642 0.248449 H\n0.709006 0.784119 0.913857 H\n0.447626 0.945281 0.950384 H\n0.451059 0.207680 0.965977 H\n0.136791 0.364295 0.106131 H\n0.885927 0.581385 0.881567 H\n0.826383 0.938947 0.559091 O\n0.063415 0.085383 0.370157 O\n0.516560 0.407043 0.717057 O\n0.571635 0.538924 0.329753 O\n0.033603 0.557818 0.400596 O\n0.045132 0.386980 0.628101 O\n0.487799 0.151233 0.386284 O\n0.416183 0.900209 0.496678 O\n0.342293 0.848475 0.946888 O\n0.576772 0.163564 0.976395 O\n0.978054 0.271090 0.053741 O\n0.024224 0.666451 0.903881 O\n",
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{
"id": "mp-1443382",
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"structure_string": "Re2 W2 O12\n1.0\n5.382505 0.000000 0.000000\n0.000000 5.329795 0.000000\n0.000000 5.328423 7.579973\nRe W O\n2 2 12\ndirect\n0.000000 0.500000 0.000000 Re\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.500000 W\n0.500000 0.000000 0.000000 W\n0.281916 0.750906 0.525953 O\n0.781916 0.249094 0.974047 O\n0.718084 0.249094 0.474047 O\n0.218084 0.750906 0.025953 O\n0.223635 0.308245 0.474023 O\n0.723635 0.691755 0.025977 O\n0.776365 0.691755 0.525977 O\n0.276365 0.308245 0.974023 O\n0.494278 0.199572 0.747364 O\n0.994278 0.800428 0.752636 O\n0.005722 0.199572 0.247364 O\n0.505722 0.800428 0.252636 O\n",
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{
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"structure_string": "Na24 Al8 S24\n1.0\n12.155870 0.000000 0.000000\n0.000000 7.657872 0.000000\n0.000000 2.116467 13.638491\nNa Al S\n24 8 24\ndirect\n0.982116 0.082129 0.806250 Na\n0.754952 0.994946 0.011560 Na\n0.808050 0.529618 0.758967 Na\n0.741774 0.913034 0.526823 Na\n0.912832 0.110484 0.364277 Na\n0.241774 0.586966 0.473177 Na\n0.824826 0.504844 0.241846 Na\n0.258226 0.086966 0.473177 Na\n0.745048 0.494946 0.011560 Na\n0.412832 0.389516 0.635723 Na\n0.254952 0.505054 0.988440 Na\n0.245048 0.005054 0.988440 Na\n0.758226 0.413034 0.526823 Na\n0.191950 0.470382 0.241033 Na\n0.017884 0.917871 0.193750 Na\n0.587168 0.610484 0.364277 Na\n0.324826 0.995156 0.758154 Na\n0.087168 0.889516 0.635723 Na\n0.308050 0.970382 0.241033 Na\n0.175174 0.495156 0.758154 Na\n0.482116 0.417871 0.193750 Na\n0.691950 0.029618 0.758967 Na\n0.517884 0.582129 0.806250 Na\n0.675174 0.004844 0.241846 Na\n0.006960 0.327243 0.073416 Al\n0.020960 0.322018 0.566208 Al\n0.520960 0.177982 0.433792 Al\n0.479040 0.822018 0.566208 Al\n0.506960 0.172757 0.926584 Al\n0.493040 0.827243 0.073416 Al\n0.979040 0.677982 0.433792 Al\n0.993040 0.672757 0.926584 Al\n0.359635 0.309329 0.854607 S\n0.166985 0.205380 0.124626 S\n0.389611 0.376638 0.386037 S\n0.140365 0.809329 0.854607 S\n0.001441 0.620652 0.095976 S\n0.640365 0.690671 0.145393 S\n0.816826 0.761656 0.369083 S\n0.110389 0.876638 0.386037 S\n0.316826 0.738344 0.630917 S\n0.501441 0.879348 0.904024 S\n0.666985 0.294620 0.875374 S\n0.859635 0.190671 0.145393 S\n0.183174 0.238344 0.630917 S\n0.033800 0.406919 0.397693 S\n0.610389 0.623362 0.613963 S\n0.498559 0.120652 0.095976 S\n0.683174 0.261656 0.369083 S\n0.889611 0.123362 0.613963 S\n0.966200 0.593081 0.602307 S\n0.998559 0.379348 0.904024 S\n0.833015 0.794620 0.875374 S\n0.533800 0.093081 0.602307 S\n0.333015 0.705380 0.124626 S\n0.466200 0.906919 0.397693 S\n",
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{
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"structure_string": "Na4 Ga22 O34\n1.0\n22.989381 0.000000 0.000000\n0.000000 5.960157 0.000000\n0.000000 2.970878 5.182542\nNa Ga O\n4 22 34\ndirect\n0.250000 0.292624 0.139089 Na\n0.250000 0.619743 0.502586 Na\n0.750000 0.380257 0.497414 Na\n0.750000 0.707376 0.860911 Na\n0.109018 0.335051 0.332091 Ga\n0.390982 0.335051 0.332091 Ga\n0.974335 0.166378 0.167033 Ga\n0.824761 0.164229 0.172036 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.675239 0.164229 0.172036 Ga\n0.389931 0.837645 0.329415 Ga\n0.525665 0.166378 0.167033 Ga\n0.110069 0.837645 0.329415 Ga\n0.389420 0.333258 0.833421 Ga\n0.110580 0.333258 0.833421 Ga\n0.889420 0.666742 0.166579 Ga\n0.610580 0.666742 0.166579 Ga\n0.889931 0.162355 0.670585 Ga\n0.610069 0.162355 0.670585 Ga\n0.324761 0.835771 0.827964 Ga\n0.175239 0.835771 0.827964 Ga\n0.025665 0.833622 0.832967 Ga\n0.474335 0.833622 0.832967 Ga\n0.890982 0.664949 0.667909 Ga\n0.609018 0.664949 0.667909 Ga\n0.553510 0.343224 0.345648 O\n0.946490 0.343224 0.345648 O\n0.347214 0.013718 0.480166 O\n0.152786 0.013718 0.480166 O\n0.750000 0.249808 0.196542 O\n0.849205 0.496559 0.501700 O\n0.650795 0.496559 0.501700 O\n0.945924 0.810675 0.344144 O\n0.349205 0.503441 0.498300 O\n0.150795 0.503441 0.498300 O\n0.554076 0.810675 0.344144 O\n0.441817 0.165313 0.163967 O\n0.058183 0.165313 0.163967 O\n0.348831 0.485913 0.009815 O\n0.151169 0.485913 0.009815 O\n0.446440 0.657447 0.188317 O\n0.053560 0.657447 0.188317 O\n0.343585 0.009364 0.006140 O\n0.156415 0.009364 0.006140 O\n0.843585 0.990636 0.993860 O\n0.656415 0.990636 0.993860 O\n0.946440 0.342553 0.811683 O\n0.553560 0.342553 0.811683 O\n0.651169 0.514087 0.990185 O\n0.848831 0.514087 0.990185 O\n0.558183 0.834687 0.836033 O\n0.445924 0.189325 0.655856 O\n0.054076 0.189325 0.655856 O\n0.941817 0.834687 0.836033 O\n0.250000 0.750192 0.803458 O\n0.847214 0.986282 0.519834 O\n0.652786 0.986282 0.519834 O\n0.446490 0.656776 0.654352 O\n0.053510 0.656776 0.654352 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
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"Ga",
"O"
],
"chemical_system": "Ga-Na-O",
"density": 5.0739938494670564,
"density_atomic": 0.08449352760488284,
"volume": 710.113563734468,
"volume_molar": 7.127339727323663,
"formula_full": "Na4 Ga22 O34",
"formula_reduced": "Na2Ga11O17",
"formula_anonymous": "A2B11C17",
"energy": -371.95995065,
"energy_per_atom": -6.199332510833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.60195065,
"band_gap": 0.0,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:38:03.871000Z",
"spacegroup": 11
},
{
"id": "mp-1202741",
"created_at": "2022-09-04T14:47:20.599272Z",
"structure_string": "Cs12 Hg4 Br20\n1.0\n9.625381 0.000000 0.000000\n0.000000 11.420126 0.000000\n0.000000 0.000000 14.539412\nCs Hg Br\n12 4 20\ndirect\n0.916891 0.250000 0.050291 Cs\n0.416891 0.250000 0.449709 Cs\n0.083109 0.750000 0.949709 Cs\n0.583109 0.750000 0.550291 Cs\n0.916793 0.021751 0.330784 Cs\n0.416793 0.478249 0.169216 Cs\n0.083207 0.521751 0.669216 Cs\n0.583207 0.978249 0.830784 Cs\n0.083207 0.978249 0.669216 Cs\n0.583207 0.521751 0.830784 Cs\n0.916793 0.478249 0.330784 Cs\n0.416793 0.021751 0.169216 Cs\n0.804866 0.250000 0.613055 Hg\n0.304866 0.250000 0.886945 Hg\n0.195134 0.750000 0.386945 Hg\n0.695134 0.750000 0.113055 Hg\n0.668909 0.250000 0.261294 Br\n0.168909 0.250000 0.238706 Br\n0.331091 0.750000 0.738706 Br\n0.831091 0.750000 0.761294 Br\n0.684577 0.050851 0.565440 Br\n0.184577 0.449149 0.934560 Br\n0.315423 0.550851 0.434560 Br\n0.815423 0.949149 0.065440 Br\n0.315423 0.949149 0.434560 Br\n0.815423 0.550851 0.065440 Br\n0.684577 0.449149 0.565440 Br\n0.184577 0.050851 0.934560 Br\n0.540425 0.250000 0.989466 Br\n0.040425 0.250000 0.510534 Br\n0.459575 0.750000 0.010534 Br\n0.959575 0.750000 0.489466 Br\n0.874580 0.250000 0.789482 Br\n0.374580 0.250000 0.710518 Br\n0.125420 0.750000 0.210518 Br\n0.625420 0.750000 0.289482 Br\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Hg",
"Br"
],
"chemical_system": "Br-Cs-Hg",
"density": 4.151102089573812,
"density_atomic": 0.022525105452685767,
"volume": 1598.2167131522824,
"volume_molar": 26.735238921076636,
"formula_full": "Cs12 Hg4 Br20",
"formula_reduced": "Cs3HgBr5",
"formula_anonymous": "AB3C5",
"energy": -105.02793684,
"energy_per_atom": -2.9174426899999997,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -94.34793684,
"band_gap": 2.484,
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"is_magnetic": false,
"total_magnetization": 7.59e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.166000Z",
"spacegroup": 62
},
{
"id": "mp-1190981",
"created_at": "2022-09-04T14:47:21.681209Z",
"structure_string": "Sr8 Zn4 S12\n1.0\n4.096366 0.000000 0.000000\n0.000000 8.532385 0.000000\n0.000000 0.000000 16.522027\nSr Zn S\n8 4 12\ndirect\n0.750000 0.240760 0.541863 Sr\n0.250000 0.759240 0.458137 Sr\n0.250000 0.259240 0.041863 Sr\n0.750000 0.740760 0.958137 Sr\n0.250000 0.419780 0.784882 Sr\n0.750000 0.580220 0.215118 Sr\n0.750000 0.080220 0.284882 Sr\n0.250000 0.919780 0.715118 Sr\n0.750000 0.126957 0.866631 Zn\n0.250000 0.873043 0.133369 Zn\n0.250000 0.373043 0.366631 Zn\n0.750000 0.626957 0.633369 Zn\n0.750000 0.181184 0.726435 S\n0.250000 0.818816 0.273565 S\n0.250000 0.318816 0.226435 S\n0.750000 0.681184 0.773565 S\n0.250000 0.491218 0.598757 S\n0.750000 0.508782 0.401243 S\n0.750000 0.008782 0.098757 S\n0.250000 0.991218 0.901243 S\n0.750000 0.373928 0.928146 S\n0.250000 0.626072 0.071854 S\n0.250000 0.126072 0.428146 S\n0.750000 0.873928 0.571854 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"S"
],
"chemical_system": "S-Sr-Zn",
"density": 3.8744082500765686,
"density_atomic": 0.04156030420918199,
"volume": 577.4741175907379,
"volume_molar": 14.490126755784233,
"formula_full": "Sr8 Zn4 S12",
"formula_reduced": "Sr2ZnS3",
"formula_anonymous": "AB2C3",
"energy": -114.05020306,
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"updated_at": "2021-11-28T01:38:05.546000Z",
"spacegroup": 62
}
]
}