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{
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"results": [
{
"id": "mp-1200379",
"created_at": "2022-09-04T14:43:21.354480Z",
"structure_string": "K4 Ba2 Na4 Ti8 Mn1 Si16 O66\n1.0\n6.953084 7.838290 0.000000\n-6.953084 7.838290 0.000000\n0.000000 6.376790 12.653036\nK Ba Na Ti Mn Si O\n4 2 4 8 1 16 66\ndirect\n0.397256 0.397256 0.174132 K\n0.602744 0.602744 0.825868 K\n0.902519 0.902519 0.684493 K\n0.097481 0.097481 0.315507 K\n0.557905 0.557905 0.341554 Ba\n0.442095 0.442095 0.658446 Ba\n0.987935 0.522629 0.317739 Na\n0.477371 0.012065 0.682261 Na\n0.012065 0.477371 0.682261 Na\n0.522629 0.987935 0.317739 Na\n0.750957 0.257017 0.257000 Ti\n0.742983 0.249043 0.743000 Ti\n0.249043 0.742983 0.743000 Ti\n0.257017 0.750957 0.257000 Ti\n0.724400 0.275600 0.500000 Ti\n0.275600 0.724400 0.500000 Ti\n0.769695 0.230305 0.000000 Ti\n0.230305 0.769695 0.000000 Ti\n0.000000 0.000000 0.000000 Mn\n0.232521 0.453085 0.445535 Si\n0.546915 0.767479 0.554465 Si\n0.767479 0.546915 0.554465 Si\n0.453085 0.232521 0.445535 Si\n0.955775 0.738401 0.937488 Si\n0.261599 0.044225 0.062512 Si\n0.044225 0.261599 0.062512 Si\n0.738401 0.955775 0.937488 Si\n0.765900 0.990606 0.448716 Si\n0.009394 0.234100 0.551284 Si\n0.234100 0.009394 0.551284 Si\n0.990606 0.765900 0.448716 Si\n0.738274 0.518107 0.052031 Si\n0.481893 0.261726 0.947969 Si\n0.261726 0.481893 0.947969 Si\n0.518107 0.738274 0.052031 Si\n0.701851 0.479362 0.493379 O\n0.520638 0.298149 0.506621 O\n0.298149 0.520638 0.506621 O\n0.479362 0.701851 0.493379 O\n0.033928 0.807621 0.992273 O\n0.192379 0.966072 0.007727 O\n0.966072 0.192379 0.007727 O\n0.807621 0.033928 0.992273 O\n0.818609 0.273284 0.848961 O\n0.726716 0.181391 0.151039 O\n0.181391 0.726716 0.151039 O\n0.273284 0.818609 0.848961 O\n0.754586 0.343078 0.350893 O\n0.656922 0.245414 0.649107 O\n0.245414 0.656922 0.649107 O\n0.343078 0.754586 0.350893 O\n0.919249 0.285531 0.471016 O\n0.714469 0.080751 0.528984 O\n0.080751 0.714469 0.528984 O\n0.285531 0.919249 0.471016 O\n0.783068 0.419527 0.977774 O\n0.580473 0.216932 0.022226 O\n0.216932 0.580473 0.022226 O\n0.419527 0.783068 0.977774 O\n0.822733 0.085279 0.327158 O\n0.914721 0.177267 0.672842 O\n0.177267 0.914721 0.672842 O\n0.085279 0.822733 0.327158 O\n0.675093 0.434916 0.177111 O\n0.565084 0.324907 0.822889 O\n0.324907 0.565084 0.822889 O\n0.434916 0.675093 0.177111 O\n0.887884 0.887884 0.483149 O\n0.112116 0.112116 0.516851 O\n0.615993 0.615993 0.014440 O\n0.384007 0.384007 0.985560 O\n0.640632 0.895525 0.464080 O\n0.104475 0.359368 0.535920 O\n0.359368 0.104475 0.535920 O\n0.895525 0.640632 0.464080 O\n0.863535 0.614179 0.031722 O\n0.385821 0.136465 0.968278 O\n0.136465 0.385821 0.968278 O\n0.614179 0.863535 0.031722 O\n0.351778 0.351778 0.394012 O\n0.648222 0.648222 0.605988 O\n0.853762 0.853762 0.888975 O\n0.146238 0.146238 0.111025 O\n0.062796 0.689992 0.841857 O\n0.310008 0.937204 0.158143 O\n0.937204 0.310008 0.158143 O\n0.689992 0.062796 0.841857 O\n0.191788 0.558644 0.346253 O\n0.441356 0.808212 0.653747 O\n0.808212 0.441356 0.653747 O\n0.558644 0.191788 0.346253 O\n0.940632 0.940632 0.130942 O\n0.059368 0.059368 0.869058 O\n0.808142 0.719309 0.226457 O\n0.280691 0.191858 0.773543 O\n0.191858 0.280691 0.773543 O\n0.719309 0.808142 0.226457 O\n0.099034 0.396331 0.199412 O\n0.603669 0.900966 0.800588 O\n0.900966 0.603669 0.800588 O\n0.396331 0.099034 0.199412 O\n",
"nsites": 101,
"nelements": 7,
"elements": [
"K",
"Ba",
"Na",
"Ti",
"Mn",
"Si",
"O"
],
"chemical_system": "Ba-K-Mn-Na-O-Si-Ti",
"density": 2.969308927025527,
"density_atomic": 0.07323148331246364,
"volume": 1379.1882320484187,
"volume_molar": 8.223431354387248,
"formula_full": "K4 Ba2 Na4 Ti8 Mn1 Si16 O66",
"formula_reduced": "K4Ba2Na4Ti8Mn(Si8O33)2",
"formula_anonymous": "AB2C4D4E8F16G66",
"energy": -741.46770605,
"energy_per_atom": -7.341264416336633,
"energy_above_hull": null,
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"band_gap": 0.0837999999999998,
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"updated_at": "2021-11-28T01:36:06.227000Z",
"spacegroup": 12
},
{
"id": "mp-1200735",
"created_at": "2022-09-04T14:44:21.909577Z",
"structure_string": "K4 Hg2 H8 Pt2 C12 N12 O4\n1.0\n7.793591 0.000000 0.000000\n0.000000 9.717259 0.000000\n0.000000 4.285419 10.701110\nK Hg H Pt C N O\n4 2 8 2 12 12 4\ndirect\n0.787572 0.443730 0.642004 K\n0.287572 0.556270 0.857996 K\n0.212428 0.556270 0.357996 K\n0.712428 0.443730 0.142004 K\n0.500000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.384175 0.303110 0.633838 H\n0.884175 0.696890 0.866162 H\n0.615825 0.696890 0.366162 H\n0.115825 0.303110 0.133838 H\n0.396129 0.469189 0.619749 H\n0.896129 0.530811 0.880251 H\n0.603871 0.530811 0.380251 H\n0.103871 0.469189 0.119749 H\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.019714 0.215208 0.895455 C\n0.519714 0.784792 0.604545 C\n0.980286 0.784792 0.104545 C\n0.480286 0.215208 0.395455 C\n0.038450 0.935072 0.856655 C\n0.538450 0.064928 0.643345 C\n0.961550 0.064928 0.143345 C\n0.461550 0.935072 0.356655 C\n0.530149 0.215876 0.976382 C\n0.030149 0.784124 0.523618 C\n0.469851 0.784124 0.023618 C\n0.969851 0.215876 0.476382 C\n0.026065 0.344313 0.841648 N\n0.526065 0.655687 0.658352 N\n0.973935 0.655687 0.158352 N\n0.473935 0.344313 0.341648 N\n0.057734 0.886034 0.778371 N\n0.557734 0.113966 0.721629 N\n0.942266 0.113966 0.221629 N\n0.442266 0.886034 0.278371 N\n0.548720 0.340758 0.960461 N\n0.048720 0.659242 0.539539 N\n0.451280 0.659242 0.039539 N\n0.951280 0.340758 0.460461 N\n0.334802 0.401321 0.589716 O\n0.834802 0.598679 0.910284 O\n0.665198 0.598679 0.410284 O\n0.165198 0.401321 0.089716 O\n",
"nsites": 44,
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"elements": [
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"Hg",
"H",
"Pt",
"C",
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"O"
],
"chemical_system": "C-H-Hg-K-N-O-Pt",
"density": 2.7292714391704997,
"density_atomic": 0.054292827414454986,
"volume": 810.420125371577,
"volume_molar": 11.091963794828372,
"formula_full": "K4 Hg2 H8 Pt2 C12 N12 O4",
"formula_reduced": "K2HgH4PtC6(N3O)2",
"formula_anonymous": "ABC2D2E4F6G6",
"energy": -291.4072424,
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"updated_at": "2021-11-28T01:36:35.961000Z",
"spacegroup": 14
},
{
"id": "mp-1204309",
"created_at": "2022-09-04T14:43:40.751140Z",
"structure_string": "Sb4 H32 C8 S8 Br12 N16 O4\n1.0\n6.093304 -6.280421 0.000000\n6.093304 6.280421 0.000000\n0.000000 0.000000 20.008588\nSb H C S Br N O\n4 32 8 8 12 16 4\ndirect\n0.910268 0.910268 0.095560 Sb\n0.089732 0.089732 0.904440 Sb\n0.589732 0.589732 0.595560 Sb\n0.410268 0.410268 0.404440 Sb\n0.376537 0.008853 0.073143 H\n0.991147 0.623463 0.926857 H\n0.491147 0.123463 0.573143 H\n0.876537 0.508853 0.426857 H\n0.623463 0.991147 0.926857 H\n0.008853 0.376537 0.073143 H\n0.508853 0.876537 0.426857 H\n0.123463 0.491147 0.573143 H\n0.543944 0.123443 0.076848 H\n0.876557 0.456056 0.923152 H\n0.376557 0.956056 0.576848 H\n0.043944 0.623443 0.423152 H\n0.456056 0.876557 0.923152 H\n0.123443 0.543944 0.076848 H\n0.623443 0.043944 0.423152 H\n0.956056 0.376557 0.576848 H\n0.346563 0.802158 0.148066 H\n0.197842 0.653437 0.851934 H\n0.697842 0.153437 0.648066 H\n0.846563 0.302158 0.351934 H\n0.653437 0.197842 0.851934 H\n0.802158 0.346563 0.148066 H\n0.302158 0.846563 0.351934 H\n0.153437 0.697842 0.648066 H\n0.494020 0.762764 0.203655 H\n0.237236 0.505980 0.796345 H\n0.737236 0.005980 0.703655 H\n0.994020 0.262764 0.296345 H\n0.505980 0.237236 0.796345 H\n0.762764 0.494020 0.203655 H\n0.262764 0.994020 0.296345 H\n0.005980 0.737236 0.703655 H\n0.533561 0.949338 0.143847 C\n0.050662 0.466439 0.856153 C\n0.550662 0.966439 0.643847 C\n0.033561 0.449338 0.356153 C\n0.466439 0.050662 0.856153 C\n0.949338 0.533561 0.143847 C\n0.449338 0.033561 0.356153 C\n0.966439 0.550662 0.643847 C\n0.708409 0.999821 0.181009 S\n0.000179 0.291591 0.818991 S\n0.500179 0.791591 0.681009 S\n0.208409 0.499821 0.318991 S\n0.291591 0.000179 0.818991 S\n0.999821 0.708409 0.181009 S\n0.499821 0.208409 0.318991 S\n0.791591 0.500179 0.681009 S\n0.083307 0.083307 0.191436 Br\n0.916693 0.916693 0.808564 Br\n0.416693 0.416693 0.691436 Br\n0.583307 0.583307 0.308564 Br\n0.715599 0.715599 0.033297 Br\n0.284401 0.284401 0.966703 Br\n0.784401 0.784401 0.533297 Br\n0.215599 0.215599 0.466703 Br\n0.182148 0.817852 0.000000 Br\n0.682148 0.317852 0.500000 Br\n0.817852 0.182148 0.000000 Br\n0.317852 0.682148 0.500000 Br\n0.479759 0.033906 0.094838 N\n0.966094 0.520241 0.905162 N\n0.466094 0.020241 0.594838 N\n0.979759 0.533906 0.405162 N\n0.520241 0.966094 0.905162 N\n0.033906 0.479759 0.094838 N\n0.533906 0.979759 0.405162 N\n0.020241 0.466094 0.594838 N\n0.451792 0.830263 0.167145 N\n0.169737 0.548208 0.832855 N\n0.669737 0.048208 0.667145 N\n0.951792 0.330263 0.332855 N\n0.548208 0.169737 0.832855 N\n0.830263 0.451792 0.167145 N\n0.330263 0.951792 0.332855 N\n0.048208 0.669737 0.667145 N\n0.435493 0.435493 0.139984 O\n0.564507 0.564507 0.860016 O\n0.064507 0.064507 0.639984 O\n0.935493 0.935493 0.360016 O\n",
"nsites": 84,
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"elements": [
"Sb",
"H",
"C",
"S",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-N-O-S-Sb",
"density": 2.2975331064806603,
"density_atomic": 0.054851845698692364,
"volume": 1531.397876042711,
"volume_molar": 10.978920915588377,
"formula_full": "Sb4 H32 C8 S8 Br12 N16 O4",
"formula_reduced": "SbH8C2S2Br3N4O",
"formula_anonymous": "ABC2D2E3F4G8",
"energy": -438.39017466000007,
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"updated_at": "2021-11-28T01:36:17.416000Z",
"spacegroup": 64
},
{
"id": "mp-6903",
"created_at": "2022-09-04T14:46:25.551571Z",
"structure_string": "Na4 Ca8 Zr2 Nb2 Si8 O34 F2\n1.0\n10.401470 0.000000 0.000000\n0.000000 7.378124 0.000000\n0.000000 3.554812 10.372215\nNa Ca Zr Nb Si O F\n4 8 2 2 8 34 2\ndirect\n0.068099 0.687727 0.878177 Na\n0.568099 0.312273 0.121823 Na\n0.917066 0.552561 0.632412 Na\n0.417066 0.447439 0.367588 Na\n0.683320 0.699656 0.845169 Ca\n0.911347 0.056342 0.632589 Ca\n0.182139 0.799227 0.145037 Ca\n0.682139 0.200773 0.854963 Ca\n0.411347 0.943658 0.367411 Ca\n0.183320 0.300344 0.154831 Ca\n0.297098 0.552236 0.652561 Ca\n0.797098 0.447764 0.347439 Ca\n0.791332 0.946666 0.342186 Zr\n0.291332 0.053334 0.657814 Zr\n0.053144 0.195681 0.866151 Nb\n0.553144 0.804319 0.133849 Nb\n0.374196 0.197382 0.920401 Si\n0.874196 0.802618 0.079599 Si\n0.364733 0.634714 0.927315 Si\n0.864733 0.365286 0.072685 Si\n0.612281 0.563872 0.561432 Si\n0.112281 0.436128 0.438568 Si\n0.613522 0.124857 0.566914 Si\n0.113522 0.875143 0.433086 Si\n0.623529 0.361940 0.522803 O\n0.123529 0.638060 0.477197 O\n0.899552 0.578327 0.085086 O\n0.399552 0.421673 0.914914 O\n0.393095 0.774603 0.214108 O\n0.893095 0.225397 0.785892 O\n0.620186 0.563792 0.221795 O\n0.120186 0.436208 0.778205 O\n0.617014 0.955657 0.243972 O\n0.117014 0.044343 0.756028 O\n0.171021 0.976408 0.289901 O\n0.671021 0.023592 0.710099 O\n0.874562 0.791053 0.232434 O\n0.639692 0.517691 0.713539 O\n0.718280 0.090452 0.463783 O\n0.139692 0.482309 0.286461 O\n0.734570 0.682130 0.474102 O\n0.234570 0.317870 0.525898 O\n0.965786 0.927918 0.458658 O\n0.465786 0.072082 0.541342 O\n0.970194 0.349704 0.487826 O\n0.470194 0.650296 0.512174 O\n0.835428 0.228903 0.221832 O\n0.335428 0.771097 0.778168 O\n0.236396 0.121027 0.991042 O\n0.736396 0.878973 0.008958 O\n0.240744 0.613104 0.019486 O\n0.740744 0.386896 0.980514 O\n0.500857 0.083146 0.993738 O\n0.000857 0.916854 0.006262 O\n0.498026 0.702339 0.979992 O\n0.998026 0.297661 0.020008 O\n0.374562 0.208947 0.767566 O\n0.218280 0.909548 0.536217 O\n0.888502 0.746787 0.758786 F\n0.388502 0.253213 0.241214 F\n",
"nsites": 60,
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"elements": [
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"Ca",
"Zr",
"Nb",
"Si",
"O",
"F"
],
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"density": 3.311706276633133,
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"volume": 795.9983750244483,
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"formula_full": "Na4 Ca8 Zr2 Nb2 Si8 O34 F2",
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"energy": -475.92313483,
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"updated_at": "2021-11-28T01:37:33.450000Z",
"spacegroup": 4
},
{
"id": "mp-1235341",
"created_at": "2022-09-04T14:46:41.814651Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.785878 0.000000 0.000000\n0.000000 3.935654 -0.075261\n0.000000 -0.171118 14.580811\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.509943 0.870068 Ba\n0.500000 0.496284 0.229806 Sr\n0.500000 0.994568 0.717437 Li\n0.500000 0.521947 0.482419 Nd\n0.000000 0.008519 0.052499 Tl\n0.000000 0.039372 0.598050 Cu\n0.000000 0.007748 0.354467 Cu\n0.500000 0.034457 0.588840 O\n0.000000 0.536223 0.580933 O\n0.500000 0.009822 0.378942 O\n0.000000 0.508556 0.365462 O\n0.000000 0.028756 0.804852 O\n0.000000 0.987271 0.204862 O\n0.500000 0.414203 0.042197 O\n",
"nsites": 14,
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"elements": [
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"Li",
"Nd",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Li-Nd-O-Sr-Tl",
"density": 6.265906363359067,
"density_atomic": 0.0644555481575554,
"volume": 217.20395528680237,
"volume_molar": 9.34309137404193,
"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
"formula_reduced": "BaSrLiNdTlCu2O7",
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"energy": -83.93268655,
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"spacegroup": 6
},
{
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}