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{
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"structure_string": "Cs2 Sm1 Au1 Cl6\n1.0\n0.000000 5.485927 5.485927\n5.485927 0.000000 5.485927\n5.485927 5.485927 0.000000\nCs Sm Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Au\n0.753660 0.246340 0.246340 Cl\n0.246340 0.246340 0.753660 Cl\n0.246340 0.753660 0.753660 Cl\n0.246340 0.753660 0.246340 Cl\n0.753660 0.246340 0.753660 Cl\n0.753660 0.753660 0.246340 Cl\n",
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{
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{
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{
"id": "mp-29358",
"created_at": "2022-09-04T14:40:08.595519Z",
"structure_string": "Zr12 B2 Cl28\n1.0\n6.501040 -7.249846 0.000000\n6.501040 7.249846 0.000000\n0.000000 0.000000 11.721984\nZr B Cl\n12 2 28\ndirect\n0.648325 0.648325 0.107843 Zr\n0.851675 0.851675 0.607843 Zr\n0.148325 0.148325 0.392157 Zr\n0.351675 0.351675 0.892157 Zr\n0.452679 0.687795 0.883260 Zr\n0.047321 0.812205 0.383260 Zr\n0.187795 0.952679 0.616740 Zr\n0.312205 0.547321 0.116740 Zr\n0.547321 0.312205 0.116740 Zr\n0.952679 0.187795 0.616740 Zr\n0.812205 0.047321 0.383260 Zr\n0.687795 0.452679 0.883260 Zr\n0.500000 0.500000 0.000000 B\n0.000000 0.000000 0.500000 B\n0.249460 0.750540 0.500000 Cl\n0.250540 0.749460 0.000000 Cl\n0.750540 0.249460 0.500000 Cl\n0.749460 0.250540 0.000000 Cl\n0.842277 0.842277 0.241238 Cl\n0.657723 0.657723 0.741238 Cl\n0.342277 0.342277 0.258762 Cl\n0.157723 0.157723 0.758762 Cl\n0.602536 0.102536 0.250000 Cl\n0.897464 0.397464 0.750000 Cl\n0.964705 0.206624 0.251629 Cl\n0.535295 0.293376 0.751629 Cl\n0.706624 0.464705 0.248371 Cl\n0.793376 0.035295 0.748371 Cl\n0.035295 0.793376 0.748371 Cl\n0.464705 0.706624 0.248371 Cl\n0.293376 0.535295 0.751629 Cl\n0.206624 0.964705 0.251629 Cl\n0.136931 0.382154 0.008500 Cl\n0.363069 0.117846 0.508500 Cl\n0.882154 0.636931 0.491500 Cl\n0.617846 0.863069 0.991500 Cl\n0.863069 0.617846 0.991500 Cl\n0.636931 0.882154 0.491500 Cl\n0.117846 0.363069 0.508500 Cl\n0.382154 0.136931 0.008500 Cl\n0.102536 0.602536 0.250000 Cl\n0.397464 0.897464 0.750000 Cl\n",
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{
"id": "mp-1228630",
"created_at": "2022-09-04T14:40:08.606545Z",
"structure_string": "B13 P1\n1.0\n0.045761 0.035093 5.184250\n4.839917 0.035093 1.858425\n1.289235 4.665179 1.858425\nB P\n13 1\ndirect\n0.195360 0.694459 0.195360 B\n0.195360 0.195360 0.694459 B\n0.694459 0.195360 0.195360 B\n0.813556 0.290098 0.813556 B\n0.813556 0.813556 0.290098 B\n0.290098 0.813556 0.813556 B\n0.010801 0.327729 0.010801 B\n0.010801 0.010801 0.327729 B\n0.327729 0.010801 0.010801 B\n0.988629 0.676662 0.988629 B\n0.988629 0.988629 0.676662 B\n0.676662 0.988629 0.988629 B\n0.413263 0.413263 0.413263 B\n0.581097 0.581097 0.581097 P\n",
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{
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"structure_string": "Y4 S3 N2\n1.0\n6.759792 -0.002246 0.088795\n1.095294 3.686692 0.000000\n6.466367 -1.921119 7.863946\nY S N\n4 3 2\ndirect\n0.223188 0.888406 0.649238 Y\n0.776812 0.111594 0.350762 Y\n0.581359 0.709321 0.145618 Y\n0.418641 0.290679 0.854382 Y\n0.000000 0.000000 0.000000 S\n0.779348 0.610326 0.784645 S\n0.220652 0.389674 0.215355 S\n0.562936 0.718533 0.361664 N\n0.437064 0.281467 0.638336 N\n",
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{
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"structure_string": "Cs2 Li1 Fe1 C6 N6\n1.0\n0.000000 5.321568 5.321568\n5.321568 0.000000 5.321568\n5.321568 5.321568 0.000000\nCs Li Fe C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Fe\n0.179272 0.820728 0.179272 C\n0.820728 0.179272 0.820728 C\n0.820728 0.820728 0.179272 C\n0.179272 0.179272 0.820728 C\n0.179272 0.820728 0.820728 C\n0.820728 0.179272 0.179272 C\n0.289903 0.710097 0.289903 N\n0.710097 0.710097 0.289903 N\n0.710097 0.289903 0.710097 N\n0.289903 0.289903 0.710097 N\n0.289903 0.710097 0.710097 N\n0.710097 0.289903 0.289903 N\n",
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{
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{
"id": "mp-859124",
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"structure_string": "Li10 Fe2 P8 O28\n1.0\n7.012112 0.000000 0.000000\n2.973502 8.193612 0.000000\n1.699702 1.172966 8.963656\nLi Fe P O\n10 2 8 28\ndirect\n0.309016 0.179654 0.270225 Li\n0.260732 0.254523 0.579194 Li\n0.759847 0.270442 0.104365 Li\n0.048383 0.518883 0.143858 Li\n0.421689 0.486525 0.346148 Li\n0.578311 0.513475 0.653852 Li\n0.951617 0.481117 0.856142 Li\n0.240153 0.729558 0.895635 Li\n0.739268 0.745477 0.420806 Li\n0.690984 0.820346 0.729775 Li\n0.859996 0.139972 0.756802 Fe\n0.140004 0.860028 0.243198 Fe\n0.174331 0.109358 0.971543 P\n0.706678 0.099378 0.450010 P\n0.406177 0.341187 0.948968 P\n0.870626 0.376829 0.431406 P\n0.129374 0.623171 0.568594 P\n0.593823 0.658813 0.051032 P\n0.293322 0.900622 0.549990 P\n0.825669 0.890642 0.028457 P\n0.173715 0.051390 0.629673 O\n0.116831 0.114554 0.142223 O\n0.766706 0.063660 0.058870 O\n0.725397 0.066457 0.619241 O\n0.006130 0.233242 0.878840 O\n0.485393 0.180701 0.420914 O\n0.366371 0.176161 0.917419 O\n0.077702 0.376618 0.345468 O\n0.441353 0.321220 0.111200 O\n0.820204 0.233199 0.371072 O\n0.596985 0.336899 0.832753 O\n0.874420 0.329485 0.601561 O\n0.215173 0.490799 0.919929 O\n0.308231 0.464954 0.591872 O\n0.691769 0.535046 0.408128 O\n0.784827 0.509201 0.080071 O\n0.125580 0.670515 0.398439 O\n0.403015 0.663101 0.167247 O\n0.179796 0.766801 0.628928 O\n0.558647 0.678780 0.888800 O\n0.922298 0.623382 0.654532 O\n0.633629 0.823839 0.082581 O\n0.514607 0.819299 0.579086 O\n0.993870 0.766758 0.121160 O\n0.274603 0.933543 0.380759 O\n0.233294 0.936340 0.941130 O\n0.883169 0.885446 0.857777 O\n0.826285 0.948610 0.370327 O\n",
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{
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"structure_string": "Na12 C12 S12 O52\n1.0\n12.668090 0.000000 0.000000\n0.000000 8.746767 0.000000\n0.000000 6.745224 12.522533\nNa C S O\n12 12 12 52\ndirect\n0.381722 0.481085 0.709470 Na\n0.618278 0.518915 0.290530 Na\n0.881722 0.518915 0.790530 Na\n0.118278 0.481085 0.209470 Na\n0.875205 0.736020 0.482405 Na\n0.124795 0.263980 0.517595 Na\n0.375205 0.263980 0.017595 Na\n0.624795 0.736020 0.982405 Na\n0.217374 0.023342 0.779298 Na\n0.782626 0.976658 0.220702 Na\n0.717374 0.976658 0.720702 Na\n0.282626 0.023342 0.279298 Na\n0.394948 0.993238 0.533229 C\n0.605052 0.006762 0.466771 C\n0.894948 0.006762 0.966771 C\n0.105052 0.993238 0.033229 C\n0.924257 0.886122 0.071675 C\n0.075743 0.113878 0.928325 C\n0.424257 0.113878 0.428325 C\n0.575743 0.886122 0.571675 C\n0.472535 0.889621 0.607146 C\n0.527465 0.110379 0.392854 C\n0.972535 0.110379 0.892854 C\n0.027465 0.889621 0.107146 C\n0.154706 0.317338 0.853403 S\n0.845294 0.682662 0.146597 S\n0.654706 0.682662 0.646597 S\n0.345294 0.317338 0.353403 S\n0.255852 0.920344 0.560681 S\n0.744148 0.079656 0.439319 S\n0.755852 0.079656 0.939319 S\n0.244148 0.920344 0.060681 S\n0.447258 0.806909 0.751968 S\n0.552742 0.193091 0.248032 S\n0.947258 0.193091 0.748032 S\n0.052742 0.806909 0.251968 S\n0.912713 0.810731 0.620596 O\n0.087287 0.189269 0.379404 O\n0.412713 0.189269 0.879404 O\n0.587287 0.810731 0.120596 O\n0.374473 0.937922 0.749354 O\n0.625527 0.062078 0.250646 O\n0.874473 0.062078 0.750646 O\n0.125527 0.937922 0.249354 O\n0.071273 0.445490 0.803661 O\n0.928727 0.554510 0.196339 O\n0.571273 0.554510 0.696339 O\n0.428727 0.445490 0.303661 O\n0.696664 0.004225 0.883049 O\n0.303336 0.995775 0.116951 O\n0.196664 0.995775 0.616951 O\n0.803336 0.004225 0.383049 O\n0.227882 0.305565 0.776005 O\n0.772118 0.694435 0.223995 O\n0.727882 0.694435 0.723995 O\n0.272118 0.305565 0.276005 O\n0.478050 0.315843 0.603706 O\n0.521950 0.684157 0.396294 O\n0.978050 0.684157 0.896294 O\n0.021950 0.315843 0.103706 O\n0.268784 0.732515 0.619666 O\n0.731216 0.267485 0.380334 O\n0.768784 0.267485 0.880334 O\n0.231216 0.732515 0.119666 O\n0.287499 0.974418 0.952259 O\n0.712501 0.025582 0.047741 O\n0.787499 0.025582 0.547741 O\n0.212501 0.974418 0.452259 O\n0.072485 0.712510 0.900917 O\n0.927515 0.287490 0.099083 O\n0.572485 0.287490 0.599083 O\n0.427515 0.712510 0.400917 O\n0.034201 0.535902 0.513815 O\n0.965799 0.464098 0.486185 O\n0.534201 0.464098 0.986185 O\n0.465799 0.535902 0.013815 O\n0.210376 0.332562 0.938578 O\n0.789624 0.667438 0.061422 O\n0.710376 0.667438 0.561422 O\n0.289624 0.332562 0.438578 O\n0.052142 0.179955 0.707244 O\n0.947858 0.820045 0.292756 O\n0.552142 0.820045 0.792756 O\n0.447858 0.179955 0.207244 O\n0.404020 0.630976 0.803631 O\n0.595980 0.369024 0.196369 O\n0.904020 0.369024 0.696369 O\n0.095980 0.630976 0.303631 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
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"S",
"O"
],
"chemical_system": "C-Na-O-S",
"density": 1.9587623158039718,
"density_atomic": 0.06342081072221997,
"volume": 1387.5571598325298,
"volume_molar": 9.495527873928765,
"formula_full": "Na12 C12 S12 O52",
"formula_reduced": "Na3C3S3O13",
"formula_anonymous": "A3B3C3D13",
"energy": -510.87444814,
"energy_per_atom": -5.8053914561363635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -502.50244814,
"band_gap": 0.6585,
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"is_magnetic": true,
"total_magnetization": 3.7321675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.662000Z",
"spacegroup": 14
},
{
"id": "mp-631533",
"created_at": "2022-09-04T14:40:08.635528Z",
"structure_string": "P1 Pb1 W1\n1.0\n0.000000 3.307149 3.307149\n3.307149 0.000000 3.307149\n3.307149 3.307149 0.000000\nP Pb W\n1 1 1\ndirect\n0.750000 0.750000 0.750000 P\n0.500000 0.500000 0.500000 Pb\n0.250000 0.250000 0.250000 W\n",
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"elements": [
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],
"chemical_system": "P-Pb-W",
"density": 9.686891367321822,
"density_atomic": 0.041469612093598375,
"volume": 72.34212833312485,
"volume_molar": 14.521815990002066,
"formula_full": "P1 Pb1 W1",
"formula_reduced": "PPbW",
"formula_anonymous": "ABC",
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -16.43917652,
"band_gap": 0.0,
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"total_magnetization": 2.35071,
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"updated_at": "2021-11-28T01:34:56.260000Z",
"spacegroup": 216
}
]
}