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{
"id": "mp-1211084",
"created_at": "2022-09-04T14:47:00.036593Z",
"structure_string": "Mg4 Br8 O48\n1.0\n9.768699 0.000000 0.000000\n0.000000 9.768699 0.000000\n0.000000 0.000000 9.768699\nMg Br O\n4 8 48\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.260715 0.260715 0.260715 Br\n0.739285 0.739285 0.739285 Br\n0.239285 0.739285 0.760715 Br\n0.739285 0.760715 0.239285 Br\n0.760715 0.260715 0.239285 Br\n0.260715 0.239285 0.760715 Br\n0.760715 0.239285 0.739285 Br\n0.239285 0.760715 0.260715 Br\n0.123290 0.337140 0.180479 O\n0.876710 0.662860 0.819521 O\n0.376710 0.662860 0.680479 O\n0.876710 0.837140 0.319521 O\n0.180479 0.123290 0.337140 O\n0.623290 0.337140 0.319521 O\n0.123290 0.162860 0.680479 O\n0.819521 0.876710 0.662860 O\n0.623290 0.162860 0.819521 O\n0.680479 0.376710 0.662860 O\n0.376710 0.837140 0.180479 O\n0.319521 0.623290 0.337140 O\n0.319521 0.876710 0.837140 O\n0.680479 0.123290 0.162860 O\n0.819521 0.623290 0.162860 O\n0.180479 0.376710 0.837140 O\n0.337140 0.180479 0.123290 O\n0.662860 0.819521 0.876710 O\n0.837140 0.319521 0.876710 O\n0.162860 0.680479 0.123290 O\n0.162860 0.819521 0.623290 O\n0.837140 0.180479 0.376710 O\n0.662860 0.680479 0.376710 O\n0.337140 0.319521 0.623290 O\n0.192568 0.459312 0.429350 O\n0.807432 0.540688 0.570650 O\n0.307432 0.540688 0.929350 O\n0.807432 0.959312 0.070650 O\n0.429350 0.192568 0.459312 O\n0.692568 0.459312 0.070650 O\n0.192568 0.040688 0.929350 O\n0.570650 0.807432 0.540688 O\n0.692568 0.040688 0.570650 O\n0.929350 0.307432 0.540688 O\n0.307432 0.959312 0.429350 O\n0.070650 0.692568 0.459312 O\n0.070650 0.807432 0.959312 O\n0.929350 0.192568 0.040688 O\n0.570650 0.692568 0.040688 O\n0.429350 0.307432 0.959312 O\n0.459312 0.429350 0.192568 O\n0.540688 0.570650 0.807432 O\n0.959312 0.070650 0.807432 O\n0.040688 0.929350 0.192568 O\n0.040688 0.570650 0.692568 O\n0.959312 0.429350 0.307432 O\n0.540688 0.929350 0.307432 O\n0.459312 0.070650 0.692568 O\n",
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"formula_full": "Mg4 Br8 O48",
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"energy": -244.16047276000003,
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"updated_at": "2021-11-28T01:37:49.292000Z",
"spacegroup": 205
},
{
"id": "mp-1103456",
"created_at": "2022-09-04T14:41:34.045237Z",
"structure_string": "Cs2 Cr1 Cl5 O4\n1.0\n0.000000 5.646050 0.000000\n-0.139053 0.000000 7.024544\n8.290842 -2.823025 -2.623082\nCs Cr Cl O\n2 1 5 4\ndirect\n0.700373 0.731341 0.400746 Cs\n0.299627 0.268659 0.599254 Cs\n0.000000 0.000000 0.000000 Cr\n0.665094 0.209972 0.330189 Cl\n0.334906 0.790028 0.669811 Cl\n0.107816 0.864217 0.215632 Cl\n0.892184 0.135783 0.784368 Cl\n0.500000 0.500000 0.000000 Cl\n0.161212 0.804891 0.899292 O\n0.738080 0.804891 0.899292 O\n0.838788 0.195109 0.100708 O\n0.261920 0.195109 0.100708 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cl-Cr-Cs-O",
"density": 2.8410702872053104,
"density_atomic": 0.03672385349135296,
"volume": 326.7630942603976,
"volume_molar": 16.398444573410522,
"formula_full": "Cs2 Cr1 Cl5 O4",
"formula_reduced": "Cs2CrCl5O4",
"formula_anonymous": "AB2C4D5",
"energy": -48.83291255,
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},
{
"id": "mp-684605",
"created_at": "2022-09-04T14:39:45.105773Z",
"structure_string": "Cu17 Se10\n1.0\n2.038191 3.539672 0.000000\n-2.038191 3.539672 0.000000\n0.000000 2.457024 32.967264\nCu Se\n17 10\ndirect\n0.316111 0.316111 0.035373 Cu\n0.626158 0.626158 0.120667 Cu\n0.936935 0.936935 0.216892 Cu\n0.211526 0.211526 0.329865 Cu\n0.523757 0.523757 0.427837 Cu\n0.517922 0.517922 0.269684 Cu\n0.837895 0.837895 0.522948 Cu\n0.874140 0.874140 0.378033 Cu\n0.108586 0.108586 0.630341 Cu\n0.432322 0.432322 0.711578 Cu\n0.422268 0.422268 0.572730 Cu\n0.719674 0.719674 0.811802 Cu\n0.045347 0.045347 0.834537 Cu\n0.005775 0.005775 0.932322 Cu\n0.332051 0.332051 0.955348 Cu\n0.366679 0.366679 0.867676 Cu\n0.659224 0.659224 0.982787 Cu\n0.990757 0.990757 0.012771 Se\n0.295925 0.295925 0.106505 Se\n0.895560 0.895560 0.301890 Se\n0.608633 0.608633 0.198934 Se\n0.511714 0.511714 0.501035 Se\n0.200875 0.200875 0.404431 Se\n0.793336 0.793336 0.602199 Se\n0.100494 0.100494 0.701725 Se\n0.687006 0.687006 0.901151 Se\n0.392329 0.392329 0.789939 Se\n",
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"formula_full": "Cu17 Se10",
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"updated_at": "2021-11-28T01:34:26.677000Z",
"spacegroup": 8
},
{
"id": "mp-997018",
"created_at": "2022-09-04T14:44:27.335769Z",
"structure_string": "Au2 Cl2 O4\n1.0\n10.262513 2.591659 0.000000\n-10.262513 2.591659 0.000000\n0.000000 0.457594 3.417479\nAu Cl O\n2 2 4\ndirect\n0.500000 0.000000 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.659120 0.340880 0.750000 Cl\n0.340880 0.659120 0.250000 Cl\n0.846610 0.913650 0.773890 O\n0.086350 0.153390 0.726110 O\n0.913650 0.846610 0.273890 O\n0.153390 0.086350 0.226110 O\n",
"nsites": 8,
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"density": 4.830624575200211,
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"formula_full": "Au2 Cl2 O4",
"formula_reduced": "AuClO2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:36:37.678000Z",
"spacegroup": 15
},
{
"id": "mp-1079331",
"created_at": "2022-09-04T14:48:06.518721Z",
"structure_string": "Pt2 N4 Cl4\n1.0\n5.682284 0.000000 0.000000\n0.000000 5.372831 0.000000\n0.000000 1.119977 7.314607\nPt N Cl\n2 4 4\ndirect\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.662501 0.216223 0.333421 N\n0.162501 0.783777 0.166579 N\n0.337499 0.783777 0.666579 N\n0.837499 0.216223 0.833421 N\n0.186192 0.287371 0.476887 Cl\n0.686192 0.712629 0.023113 Cl\n0.813808 0.712629 0.523113 Cl\n0.313808 0.287371 0.976887 Cl\n",
"nsites": 10,
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],
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"density": 4.372344092707875,
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"volume": 223.3145978732302,
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"formula_full": "Pt2 N4 Cl4",
"formula_reduced": "Pt(NCl)2",
"formula_anonymous": "AB2C2",
"energy": -40.69683436,
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},
{
"id": "mp-632286",
"created_at": "2022-09-04T14:48:23.896242Z",
"structure_string": "Sb2\n1.0\n4.343764 0.000000 0.000000\n0.000000 3.164641 0.000000\n0.000000 0.127652 4.405890\nSb\n2\ndirect\n0.750000 0.043352 0.763535 Sb\n0.250000 0.956648 0.236465 Sb\n",
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"energy": -8.14023186,
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"updated_at": "2021-11-28T01:38:55.648000Z",
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{
"id": "mp-1198361",
"created_at": "2022-09-04T14:42:09.669624Z",
"structure_string": "Al12 Bi48 Cl48\n1.0\n9.214830 -15.960554 0.000000\n9.214830 15.960554 0.000000\n0.000000 0.000000 13.420083\nAl Bi Cl\n12 48 48\ndirect\n0.000000 0.000000 0.130261 Al\n0.000000 0.000000 0.630261 Al\n0.054838 0.693914 0.412547 Al\n0.306086 0.360924 0.412547 Al\n0.639076 0.945162 0.412547 Al\n0.945162 0.306086 0.912547 Al\n0.693914 0.639076 0.912547 Al\n0.360924 0.054838 0.912547 Al\n0.666667 0.333333 0.218971 Al\n0.333333 0.666667 0.718971 Al\n0.666667 0.333333 0.687667 Al\n0.333333 0.666667 0.187667 Al\n0.051101 0.315666 0.550468 Bi\n0.684334 0.735435 0.550468 Bi\n0.264565 0.948899 0.550468 Bi\n0.948899 0.684334 0.050468 Bi\n0.315666 0.264565 0.050468 Bi\n0.735435 0.051101 0.050468 Bi\n0.958255 0.424138 0.281588 Bi\n0.575862 0.534117 0.281588 Bi\n0.465883 0.041745 0.281588 Bi\n0.041745 0.575862 0.781588 Bi\n0.424138 0.465883 0.781588 Bi\n0.534117 0.958255 0.781588 Bi\n0.857873 0.231161 0.272856 Bi\n0.768839 0.626712 0.272856 Bi\n0.373288 0.142127 0.272856 Bi\n0.142127 0.768839 0.772856 Bi\n0.231161 0.373288 0.772856 Bi\n0.626712 0.857873 0.772856 Bi\n0.856081 0.223876 0.502516 Bi\n0.776124 0.632205 0.502516 Bi\n0.367795 0.143919 0.502516 Bi\n0.143919 0.776124 0.002516 Bi\n0.223876 0.367795 0.002516 Bi\n0.632205 0.856081 0.002516 Bi\n0.053981 0.326260 0.229921 Bi\n0.673740 0.727721 0.229921 Bi\n0.272279 0.946019 0.229921 Bi\n0.946019 0.673740 0.729921 Bi\n0.326260 0.272279 0.729921 Bi\n0.727721 0.053981 0.729921 Bi\n0.124683 0.460161 0.395832 Bi\n0.539839 0.664522 0.395832 Bi\n0.335478 0.875317 0.395832 Bi\n0.875317 0.539839 0.895832 Bi\n0.460161 0.335478 0.895832 Bi\n0.664522 0.124683 0.895832 Bi\n0.957134 0.416885 0.512291 Bi\n0.583115 0.540249 0.512291 Bi\n0.459751 0.042866 0.512291 Bi\n0.042866 0.583115 0.012291 Bi\n0.416885 0.459751 0.012291 Bi\n0.540249 0.957134 0.012291 Bi\n0.980591 0.182192 0.384093 Bi\n0.817808 0.798400 0.384093 Bi\n0.201600 0.019409 0.384093 Bi\n0.019409 0.817808 0.884093 Bi\n0.182192 0.201600 0.884093 Bi\n0.798400 0.980591 0.884093 Bi\n0.780635 0.442272 0.165902 Cl\n0.557728 0.338363 0.165902 Cl\n0.661637 0.219365 0.165902 Cl\n0.219365 0.557728 0.665902 Cl\n0.442272 0.661637 0.665902 Cl\n0.338363 0.780635 0.665902 Cl\n0.930255 0.583769 0.404187 Cl\n0.416231 0.346487 0.404187 Cl\n0.653513 0.069745 0.404187 Cl\n0.069745 0.416231 0.904187 Cl\n0.583769 0.653513 0.904187 Cl\n0.346487 0.930255 0.904187 Cl\n0.781384 0.441107 0.634888 Cl\n0.558893 0.340277 0.634888 Cl\n0.659723 0.218616 0.634888 Cl\n0.218616 0.558893 0.134888 Cl\n0.441107 0.659723 0.134888 Cl\n0.340277 0.781384 0.134888 Cl\n0.129762 0.676070 0.522697 Cl\n0.323930 0.453692 0.522697 Cl\n0.546308 0.870238 0.522697 Cl\n0.870238 0.323930 0.022697 Cl\n0.676070 0.546308 0.022697 Cl\n0.453692 0.129762 0.022697 Cl\n0.883777 0.290048 0.770294 Cl\n0.709952 0.593729 0.770294 Cl\n0.406271 0.116223 0.770294 Cl\n0.116223 0.709952 0.270294 Cl\n0.290048 0.406271 0.270294 Cl\n0.593729 0.883777 0.270294 Cl\n0.666667 0.333333 0.848659 Cl\n0.333333 0.666667 0.348659 Cl\n0.000000 0.000000 0.968488 Cl\n0.000000 0.000000 0.468488 Cl\n0.098416 0.120015 0.183650 Cl\n0.879985 0.978401 0.183650 Cl\n0.021599 0.901584 0.183650 Cl\n0.901584 0.879985 0.683650 Cl\n0.120015 0.021599 0.683650 Cl\n0.978401 0.098416 0.683650 Cl\n0.666667 0.333333 0.378546 Cl\n0.333333 0.666667 0.878546 Cl\n0.039095 0.798240 0.452598 Cl\n0.201760 0.240854 0.452598 Cl\n0.759146 0.960905 0.452598 Cl\n0.960905 0.201760 0.952598 Cl\n0.798240 0.759146 0.952598 Cl\n0.240854 0.039095 0.952598 Cl\n",
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"volume": 3947.4849865860497,
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"formula_full": "Al12 Bi48 Cl48",
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{
"id": "mp-1184828",
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"structure_string": "Ho1 Tm1 In2\n1.0\n0.000000 3.729722 3.729722\n3.729722 0.000000 3.729722\n3.729722 3.729722 0.000000\nHo Tm In\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
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{
"id": "mp-581786",
"created_at": "2022-09-04T14:44:29.165551Z",
"structure_string": "Cu6 Sn2\n1.0\n4.357102 0.000000 0.000000\n0.000000 4.861305 0.000000\n0.000000 0.000000 5.452125\nCu Sn\n6 2\ndirect\n0.500000 0.305539 0.000000 Cu\n0.000000 0.154564 0.751581 Cu\n0.500000 0.845436 0.748419 Cu\n0.000000 0.154564 0.248419 Cu\n0.500000 0.845436 0.251581 Cu\n0.000000 0.694461 0.500000 Cu\n0.500000 0.342337 0.500000 Sn\n0.000000 0.657663 0.000000 Sn\n",
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{
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}