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{
"id": "mp-569111",
"created_at": "2022-09-04T14:44:16.529536Z",
"structure_string": "Sr56 Mn4 Bi44\n1.0\n-9.033128 9.033128 11.843527\n9.033128 -9.033128 11.843527\n9.033128 9.033128 -11.843527\nSr Mn Bi\n56 4 44\ndirect\n0.500261 0.603948 0.851913 Sr\n0.625000 0.229718 0.104718 Sr\n0.160501 0.026116 0.781493 Sr\n0.897217 0.375846 0.837415 Sr\n0.125000 0.020282 0.395282 Sr\n0.770282 0.875000 0.395282 Sr\n0.129008 0.410501 0.634386 Sr\n0.752035 0.648348 0.148087 Sr\n0.711569 0.374154 0.021371 Sr\n0.440198 0.961569 0.837415 Sr\n0.309802 0.288431 0.662585 Sr\n0.038431 0.875846 0.478629 Sr\n0.497965 0.146052 0.396313 Sr\n0.353948 0.002035 0.603687 Sr\n0.125000 0.520282 0.895282 Sr\n0.997965 0.601652 0.351913 Sr\n0.940198 0.102783 0.478629 Sr\n0.625846 0.647217 0.337415 Sr\n0.896052 0.999739 0.148087 Sr\n0.352783 0.690198 0.978629 Sr\n0.124154 0.602783 0.162585 Sr\n0.000261 0.148348 0.896313 Sr\n0.660501 0.879008 0.134386 Sr\n0.505378 0.870992 0.281493 Sr\n0.852783 0.874154 0.662585 Sr\n0.211569 0.190198 0.337415 Sr\n0.005378 0.723884 0.634386 Sr\n0.744622 0.526116 0.865614 Sr\n0.252035 0.103948 0.103687 Sr\n0.244622 0.379008 0.218507 Sr\n0.351652 0.499739 0.103687 Sr\n0.249739 0.646052 0.648087 Sr\n0.749739 0.101652 0.603687 Sr\n0.625000 0.729718 0.604718 Sr\n0.898348 0.502035 0.648087 Sr\n0.851652 0.747965 0.851913 Sr\n0.620992 0.839499 0.865614 Sr\n0.276116 0.910501 0.281493 Sr\n0.853948 0.250261 0.351913 Sr\n0.125846 0.788431 0.978629 Sr\n0.776116 0.494622 0.365614 Sr\n0.973884 0.755378 0.134386 Sr\n0.120992 0.255378 0.781493 Sr\n0.589499 0.223884 0.718507 Sr\n0.624154 0.461569 0.521371 Sr\n0.979718 0.375000 0.104718 Sr\n0.538431 0.059802 0.162585 Sr\n0.396052 0.247965 0.896313 Sr\n0.398348 0.750261 0.396313 Sr\n0.479718 0.375000 0.604718 Sr\n0.089499 0.370992 0.365614 Sr\n0.809802 0.147217 0.021371 Sr\n0.270282 0.875000 0.895282 Sr\n0.473884 0.339499 0.218507 Sr\n0.397217 0.559802 0.521371 Sr\n0.629008 0.994622 0.718507 Sr\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.865309 0.365309 0.230618 Bi\n0.291116 0.698889 0.145434 Bi\n0.884691 0.884691 0.269382 Bi\n0.553455 0.145682 0.854566 Bi\n0.948889 0.041116 0.645434 Bi\n0.365309 0.134691 0.500000 Bi\n0.458884 0.551111 0.354566 Bi\n0.354318 0.946545 0.145434 Bi\n0.056686 0.198055 0.132489 Bi\n0.053455 0.198889 0.407773 Bi\n0.500000 0.000000 0.500000 Bi\n0.196545 0.104318 0.645434 Bi\n0.801945 0.934434 0.858631 Bi\n0.684434 0.325804 0.632489 Bi\n0.448055 0.806686 0.632489 Bi\n0.174196 0.815566 0.367511 Bi\n0.565566 0.698055 0.141369 Bi\n0.674196 0.306686 0.358631 Bi\n0.075804 0.943314 0.141369 Bi\n0.750000 0.750000 0.000000 Bi\n0.556686 0.424196 0.858631 Bi\n0.384691 0.115309 0.000000 Bi\n0.065566 0.924196 0.867511 Bi\n0.000000 0.500000 0.500000 Bi\n0.301945 0.443314 0.867511 Bi\n0.801111 0.208884 0.854566 Bi\n0.250000 0.250000 0.000000 Bi\n0.395682 0.303455 0.354566 Bi\n0.301111 0.446545 0.592227 Bi\n0.696545 0.051111 0.092227 Bi\n0.791116 0.645682 0.592227 Bi\n0.193314 0.825804 0.641369 Bi\n0.958884 0.604318 0.907773 Bi\n0.115309 0.384691 0.000000 Bi\n0.948055 0.315566 0.641369 Bi\n0.634691 0.865309 0.500000 Bi\n0.693314 0.051945 0.367511 Bi\n0.575804 0.434434 0.132489 Bi\n0.854318 0.708884 0.407773 Bi\n0.895682 0.541116 0.092227 Bi\n0.448889 0.803455 0.907773 Bi\n0.134691 0.634691 0.769382 Bi\n0.615309 0.615309 0.730618 Bi\n0.184434 0.551945 0.358631 Bi\n",
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"elements": [
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"formula_full": "Sr56 Mn4 Bi44",
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"updated_at": "2021-11-28T01:36:30.912000Z",
"spacegroup": 142
},
{
"id": "mp-1207131",
"created_at": "2022-09-04T14:46:37.326838Z",
"structure_string": "Rb1 Yb3 S6\n1.0\n4.979198 -10.600125 0.000000\n4.979198 10.600125 0.000000\n0.000000 0.000000 36.640339\nRb Yb S\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Yb\n0.500000 0.000000 0.000000 Yb\n0.000000 0.500000 0.000000 Yb\n0.000000 0.000000 0.230699 S\n0.000000 0.000000 0.769301 S\n0.252314 0.958508 0.000000 S\n0.747686 0.041492 0.000000 S\n0.958508 0.252314 0.000000 S\n0.041492 0.747686 0.000000 S\n",
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"volume": 3867.7630664398534,
"volume_molar": 232.9221361243003,
"formula_full": "Rb1 Yb3 S6",
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"formula_anonymous": "AB3C6",
"energy": -28.98164621,
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"spacegroup": 65
},
{
"id": "mp-1207357",
"created_at": "2022-09-04T14:41:11.047047Z",
"structure_string": "Ho3 Tl1 S6\n1.0\n6.068079 -9.216539 0.000000\n6.068079 9.216539 0.000000\n0.000000 0.000000 34.587478\nHo Tl S\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Ho\n0.500000 0.000000 0.000000 Ho\n0.000000 0.500000 0.000000 Ho\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.231357 S\n0.000000 0.000000 0.768643 S\n0.271172 0.972209 0.000000 S\n0.728828 0.027791 0.000000 S\n0.972209 0.271172 0.000000 S\n0.027791 0.728828 0.000000 S\n",
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"volume": 3868.7260957506223,
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"formula_full": "Ho3 Tl1 S6",
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"updated_at": "2021-11-28T01:35:23.497000Z",
"spacegroup": 65
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{
"id": "mp-570227",
"created_at": "2022-09-04T14:39:30.725432Z",
"structure_string": "Be24 Cl48\n1.0\n-9.894357 9.894357 9.894357\n9.894357 -9.894357 9.894357\n9.894357 9.894357 -9.894357\nBe Cl\n24 48\ndirect\n0.643970 0.124028 0.384807 Be\n0.356030 0.480058 0.740836 Be\n0.124028 0.643970 0.384807 Be\n0.480058 0.740836 0.356030 Be\n0.739221 0.259164 0.615193 Be\n0.643970 0.384807 0.124028 Be\n0.260779 0.519942 0.875972 Be\n0.124028 0.384807 0.643970 Be\n0.519942 0.875972 0.260779 Be\n0.519942 0.260779 0.875972 Be\n0.259164 0.739221 0.615193 Be\n0.740836 0.356030 0.480058 Be\n0.259164 0.615193 0.739221 Be\n0.384807 0.643970 0.124028 Be\n0.260779 0.875972 0.519942 Be\n0.875972 0.519942 0.260779 Be\n0.356030 0.740836 0.480058 Be\n0.739221 0.615193 0.259164 Be\n0.384807 0.124028 0.643970 Be\n0.875972 0.260779 0.519942 Be\n0.615193 0.739221 0.259164 Be\n0.480058 0.356030 0.740836 Be\n0.615193 0.259164 0.739221 Be\n0.740836 0.480058 0.356030 Be\n0.130454 0.500000 0.630454 Cl\n0.132017 0.401760 0.770240 Cl\n0.229760 0.361777 0.631520 Cl\n0.368480 0.730257 0.598240 Cl\n0.869546 0.369546 0.500000 Cl\n0.000000 0.263901 0.532936 Cl\n0.730964 0.467064 0.467064 Cl\n0.532936 0.000000 0.263901 Cl\n0.229760 0.631520 0.361777 Cl\n0.631520 0.229760 0.361777 Cl\n0.263901 0.532936 0.000000 Cl\n0.132017 0.770240 0.401760 Cl\n0.467064 0.730964 0.467064 Cl\n0.361777 0.631520 0.229760 Cl\n0.269743 0.867983 0.638223 Cl\n0.269036 0.736099 0.736099 Cl\n0.401760 0.132017 0.770240 Cl\n0.500000 0.630454 0.130454 Cl\n0.532936 0.263901 0.000000 Cl\n0.269743 0.638223 0.867983 Cl\n0.770240 0.132017 0.401760 Cl\n0.869546 0.500000 0.369546 Cl\n0.630454 0.130454 0.500000 Cl\n0.631520 0.361777 0.229760 Cl\n0.263901 0.000000 0.532936 Cl\n0.598240 0.368480 0.730257 Cl\n0.500000 0.369546 0.869546 Cl\n0.368480 0.598240 0.730257 Cl\n0.500000 0.869546 0.369546 Cl\n0.361777 0.229760 0.631520 Cl\n0.730257 0.368480 0.598240 Cl\n0.369546 0.500000 0.869546 Cl\n0.867983 0.638223 0.269743 Cl\n0.630454 0.500000 0.130454 Cl\n0.000000 0.532936 0.263901 Cl\n0.736099 0.269036 0.736099 Cl\n0.770240 0.401760 0.132017 Cl\n0.638223 0.867983 0.269743 Cl\n0.500000 0.130454 0.630454 Cl\n0.401760 0.770240 0.132017 Cl\n0.867983 0.269743 0.638223 Cl\n0.130454 0.630454 0.500000 Cl\n0.467064 0.467064 0.730964 Cl\n0.598240 0.730257 0.368480 Cl\n0.736099 0.736099 0.269036 Cl\n0.638223 0.269743 0.867983 Cl\n0.730257 0.598240 0.368480 Cl\n0.369546 0.869546 0.500000 Cl\n",
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"elements": [
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"density": 0.822021572990257,
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"formula_full": "Be24 Cl48",
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{
"id": "mp-680450",
"created_at": "2022-09-04T14:47:13.296095Z",
"structure_string": "K32 Li16 Sn64\n1.0\n11.155796 11.161958 0.000000\n-11.155796 11.161958 0.000000\n0.000000 11.155274 15.609883\nK Li Sn\n32 16 64\ndirect\n0.877249 0.122751 0.750000 K\n0.927621 0.409109 0.135392 K\n0.636303 0.867789 0.250207 K\n0.409109 0.927621 0.635392 K\n0.604704 0.868797 0.743310 K\n0.590891 0.072379 0.364608 K\n0.461739 0.430507 0.628051 K\n0.910954 0.938509 0.633714 K\n0.388612 0.611388 0.750000 K\n0.122751 0.877249 0.250000 K\n0.353258 0.646742 0.250000 K\n0.646742 0.353258 0.750000 K\n0.611388 0.388612 0.250000 K\n0.885930 0.114070 0.250000 K\n0.395296 0.131203 0.256690 K\n0.938509 0.910954 0.133714 K\n0.061491 0.089046 0.866286 K\n0.089046 0.061491 0.366286 K\n0.363697 0.132211 0.749793 K\n0.538261 0.569493 0.371949 K\n0.867789 0.636303 0.750207 K\n0.569493 0.538261 0.871949 K\n0.131203 0.395296 0.756690 K\n0.438194 0.959559 0.132734 K\n0.132211 0.363697 0.249793 K\n0.114070 0.885930 0.750000 K\n0.430507 0.461739 0.128051 K\n0.040441 0.561806 0.367266 K\n0.959559 0.438194 0.632734 K\n0.561806 0.040441 0.867266 K\n0.868797 0.604704 0.243310 K\n0.072379 0.590891 0.864608 K\n0.248113 0.542369 0.998580 Li\n0.248419 0.042708 0.501246 Li\n0.751360 0.541200 0.502141 Li\n0.751581 0.957292 0.498754 Li\n0.957292 0.751581 0.998754 Li\n0.751887 0.457631 0.001420 Li\n0.242251 0.954046 0.003280 Li\n0.248640 0.458800 0.497859 Li\n0.954046 0.242251 0.503280 Li\n0.458800 0.248640 0.997859 Li\n0.757749 0.045954 0.996720 Li\n0.541200 0.751360 0.002141 Li\n0.045954 0.757749 0.496720 Li\n0.042708 0.248419 0.001246 Li\n0.457631 0.751887 0.501420 Li\n0.542369 0.248113 0.498580 Li\n0.761874 0.393122 0.872427 Sn\n0.148623 0.263346 0.635648 Sn\n0.693873 0.401513 0.447253 Sn\n0.632472 0.106023 0.128572 Sn\n0.596321 0.795149 0.572562 Sn\n0.106023 0.632472 0.628572 Sn\n0.807741 0.345983 0.552718 Sn\n0.133961 0.348933 0.466192 Sn\n0.602003 0.649229 0.138528 Sn\n0.872857 0.238904 0.871481 Sn\n0.113419 0.264258 0.117197 Sn\n0.348933 0.133961 0.966192 Sn\n0.764253 0.772457 0.616791 Sn\n0.772457 0.764253 0.116791 Sn\n0.235747 0.227543 0.383209 Sn\n0.851377 0.736654 0.364352 Sn\n0.227543 0.235747 0.883209 Sn\n0.345983 0.807741 0.052718 Sn\n0.359075 0.902763 0.450652 Sn\n0.736654 0.851377 0.864352 Sn\n0.393122 0.761874 0.372427 Sn\n0.262633 0.737573 0.867412 Sn\n0.238126 0.606878 0.127573 Sn\n0.140871 0.849949 0.556312 Sn\n0.761096 0.127143 0.628519 Sn\n0.306127 0.598487 0.552747 Sn\n0.127143 0.761096 0.128519 Sn\n0.262427 0.737367 0.632588 Sn\n0.859129 0.150051 0.443688 Sn\n0.903959 0.867174 0.426851 Sn\n0.367528 0.893977 0.871428 Sn\n0.192259 0.654017 0.447282 Sn\n0.634635 0.681420 0.469468 Sn\n0.238904 0.872857 0.371481 Sn\n0.097237 0.640925 0.049348 Sn\n0.132826 0.096041 0.073149 Sn\n0.350771 0.397997 0.361472 Sn\n0.737573 0.262633 0.367412 Sn\n0.401513 0.693873 0.947253 Sn\n0.737367 0.262427 0.132588 Sn\n0.902763 0.359075 0.950652 Sn\n0.204852 0.403679 0.927438 Sn\n0.886581 0.735742 0.882803 Sn\n0.866039 0.651067 0.533808 Sn\n0.150051 0.859129 0.943688 Sn\n0.640925 0.097237 0.549348 Sn\n0.598487 0.306127 0.052747 Sn\n0.403679 0.204852 0.427438 Sn\n0.096041 0.132826 0.573149 Sn\n0.681420 0.634635 0.969468 Sn\n0.735742 0.886581 0.382803 Sn\n0.849949 0.140871 0.056312 Sn\n0.893977 0.367528 0.371428 Sn\n0.651067 0.866039 0.033808 Sn\n0.397997 0.350771 0.861472 Sn\n0.264258 0.113419 0.617197 Sn\n0.263346 0.148623 0.135648 Sn\n0.606878 0.238126 0.627573 Sn\n0.867174 0.903959 0.926851 Sn\n0.318580 0.365365 0.030532 Sn\n0.365365 0.318580 0.530532 Sn\n0.795149 0.596321 0.072562 Sn\n0.654017 0.192259 0.947282 Sn\n0.649229 0.602003 0.638528 Sn\n",
"nsites": 112,
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],
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"volume": 3887.5016966723133,
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"formula_full": "K32 Li16 Sn64",
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},
{
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"structure_string": "Pr2 Sb3 Au1\n1.0\n9.747002 0.000000 0.000000\n0.000000 9.747002 0.000000\n0.000000 0.000000 41.160360\nPr Sb Au\n2 3 1\ndirect\n0.500000 0.500000 0.242759 Pr\n0.500000 0.500000 0.757241 Pr\n0.500000 0.500000 0.690753 Sb\n0.500000 0.500000 0.309247 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Au\n",
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"elements": [
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"formula_full": "Pr2 Sb3 Au1",
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"updated_at": "2021-11-28T01:35:51.331000Z",
"spacegroup": 123
},
{
"id": "mp-569237",
"created_at": "2022-09-04T14:45:34.990665Z",
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"elements": [
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],
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"formula_full": "Ga12 Bi48 Cl48",
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"band_gap": 1.4227,
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"updated_at": "2021-11-28T01:37:07.825000Z",
"spacegroup": 173
},
{
"id": "mp-679967",
"created_at": "2022-09-04T14:47:00.239812Z",
"structure_string": "Nb24 Se80 Br24\n1.0\n13.962971 0.000000 0.000000\n0.000000 14.255938 0.000000\n0.000000 0.032027 19.666412\nNb Se Br\n24 80 24\ndirect\n0.248840 0.634074 0.395761 Nb\n0.238519 0.712565 0.247424 Nb\n0.760360 0.456402 0.252838 Nb\n0.745300 0.947802 0.456559 Nb\n0.238257 0.620549 0.896348 Nb\n0.768078 0.296062 0.955987 Nb\n0.239640 0.543598 0.747162 Nb\n0.751160 0.365926 0.604239 Nb\n0.231922 0.703938 0.044013 Nb\n0.254700 0.052198 0.543441 Nb\n0.268078 0.203938 0.044013 Nb\n0.739640 0.956402 0.252838 Nb\n0.738519 0.787435 0.752576 Nb\n0.738257 0.879451 0.103652 Nb\n0.754700 0.447802 0.456559 Nb\n0.260360 0.043598 0.747162 Nb\n0.731922 0.796062 0.955987 Nb\n0.245300 0.552198 0.543441 Nb\n0.261743 0.120549 0.896348 Nb\n0.761481 0.287435 0.752576 Nb\n0.261481 0.212565 0.247424 Nb\n0.761743 0.379451 0.103652 Nb\n0.748840 0.865926 0.604239 Nb\n0.251160 0.134074 0.395761 Nb\n0.342444 0.481375 0.439593 Se\n0.403985 0.072203 0.467899 Se\n0.346956 0.778788 0.142257 Se\n0.141512 0.983298 0.645639 Se\n0.168249 0.145215 0.648207 Se\n0.903985 0.427797 0.532101 Se\n0.582023 0.825964 0.030636 Se\n0.601286 0.376623 0.516563 Se\n0.887238 0.859553 0.016662 Se\n0.087264 0.556779 0.821970 Se\n0.830976 0.451603 0.710376 Se\n0.096015 0.572203 0.467899 Se\n0.587264 0.943221 0.178030 Se\n0.668440 0.208668 0.649761 Se\n0.167403 0.969074 0.851846 Se\n0.603341 0.347237 0.692959 Se\n0.612762 0.359553 0.016662 Se\n0.412736 0.056779 0.821970 Se\n0.168866 0.715508 0.503718 Se\n0.832597 0.030926 0.148154 Se\n0.091095 0.688496 0.324417 Se\n0.668866 0.784492 0.496282 Se\n0.153044 0.278788 0.142257 Se\n0.663762 0.963651 0.994417 Se\n0.387238 0.640447 0.983338 Se\n0.610081 0.387942 0.189570 Se\n0.331751 0.645215 0.648207 Se\n0.831560 0.708668 0.649761 Se\n0.417977 0.174036 0.969364 Se\n0.596015 0.927797 0.532101 Se\n0.657019 0.797901 0.211033 Se\n0.858488 0.016702 0.354361 Se\n0.641512 0.516702 0.354361 Se\n0.831134 0.284492 0.496282 Se\n0.908905 0.311504 0.675583 Se\n0.846956 0.721212 0.857743 Se\n0.896659 0.847237 0.692959 Se\n0.912736 0.443221 0.178030 Se\n0.842981 0.297901 0.211033 Se\n0.889919 0.887942 0.189570 Se\n0.408905 0.188496 0.324417 Se\n0.082023 0.674036 0.969364 Se\n0.336238 0.036349 0.005583 Se\n0.917977 0.325964 0.030636 Se\n0.170988 0.115692 0.146556 Se\n0.103341 0.152763 0.307041 Se\n0.331560 0.791332 0.350239 Se\n0.591095 0.811504 0.675583 Se\n0.329012 0.615692 0.146556 Se\n0.110081 0.112058 0.810430 Se\n0.668249 0.354785 0.351793 Se\n0.321911 0.778461 0.939026 Se\n0.168440 0.291332 0.350239 Se\n0.178089 0.278461 0.939026 Se\n0.342981 0.202099 0.788967 Se\n0.389919 0.612058 0.810430 Se\n0.829012 0.884308 0.853444 Se\n0.653044 0.221212 0.857743 Se\n0.821911 0.721539 0.060974 Se\n0.678089 0.221539 0.060974 Se\n0.101286 0.123377 0.483437 Se\n0.898714 0.876623 0.516563 Se\n0.157019 0.702099 0.788967 Se\n0.112762 0.140447 0.983338 Se\n0.842444 0.018625 0.560407 Se\n0.836238 0.463651 0.994417 Se\n0.331134 0.215508 0.503718 Se\n0.396659 0.652763 0.307041 Se\n0.670988 0.384308 0.853444 Se\n0.831751 0.854785 0.351793 Se\n0.398714 0.623377 0.483437 Se\n0.358488 0.483298 0.645639 Se\n0.669024 0.951603 0.710376 Se\n0.667403 0.530926 0.148154 Se\n0.332597 0.469074 0.851846 Se\n0.157556 0.981375 0.439593 Se\n0.169024 0.548397 0.289624 Se\n0.330976 0.048397 0.289624 Se\n0.657556 0.518625 0.560407 Se\n0.163762 0.536349 0.005583 Se\n0.816471 0.639261 0.254782 Br\n0.400013 0.195344 0.147351 Br\n0.315709 0.870336 0.540656 Br\n0.316471 0.860739 0.745218 Br\n0.099987 0.695344 0.147351 Br\n0.833489 0.115451 0.958888 Br\n0.392577 0.055351 0.643744 Br\n0.166511 0.884549 0.041112 Br\n0.107423 0.555351 0.643744 Br\n0.684291 0.129664 0.459344 Br\n0.607423 0.944649 0.356256 Br\n0.666511 0.615451 0.958888 Br\n0.184291 0.370336 0.540656 Br\n0.829702 0.108398 0.752233 Br\n0.333489 0.384549 0.041112 Br\n0.683529 0.139261 0.254782 Br\n0.900013 0.304656 0.852649 Br\n0.670298 0.608398 0.752233 Br\n0.170298 0.891602 0.247767 Br\n0.599987 0.804656 0.852649 Br\n0.815709 0.629664 0.459344 Br\n0.892577 0.444649 0.356256 Br\n0.183529 0.360739 0.745218 Br\n0.329702 0.391602 0.247767 Br\n",
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"elements": [
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"Se",
"Br"
],
"chemical_system": "Br-Nb-Se",
"density": 4.438726649267712,
"density_atomic": 0.032697248093088487,
"volume": 3914.7025350753147,
"volume_molar": 18.41788257793155,
"formula_full": "Nb24 Se80 Br24",
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"updated_at": "2021-11-28T01:37:44.911000Z",
"spacegroup": 14
}
]
}