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{
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{
"id": "mp-1232976",
"created_at": "2022-09-04T14:41:36.302867Z",
"structure_string": "Sr2 Li1 Pr2 Fe2 Ru2 O12\n1.0\n0.060082 -5.736705 -0.112289\n-5.630161 0.056060 0.062802\n0.092068 -0.155838 -8.125614\nSr Li Pr Fe Ru O\n2 1 2 2 2 12\ndirect\n0.442121 0.501775 0.689039 Sr\n0.977124 0.011057 0.261701 Sr\n0.729786 0.464828 0.888181 Li\n0.026848 0.984672 0.759656 Pr\n0.475003 0.477299 0.247658 Pr\n0.049275 0.499912 0.023804 Fe\n0.499807 0.003131 0.497097 Fe\n0.984129 0.510613 0.500639 Ru\n0.514117 0.992873 0.000380 Ru\n0.984649 0.408748 0.743957 O\n0.484276 0.081710 0.756807 O\n0.027694 0.575075 0.264892 O\n0.516943 0.903043 0.247634 O\n0.241965 0.257623 0.460252 O\n0.739372 0.267663 0.059768 O\n0.790843 0.780095 0.957931 O\n0.234675 0.770623 0.537080 O\n0.759201 0.780757 0.547838 O\n0.294650 0.727670 0.942035 O\n0.253819 0.214082 0.053291 O\n0.711797 0.286751 0.452030 O\n",
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],
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"formula_full": "Sr2 Li1 Pr2 Fe2 Ru2 O12",
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"formula_anonymous": "AB2C2D2E2F12",
"energy": -158.43462702,
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},
{
"id": "mp-1199239",
"created_at": "2022-09-04T14:41:46.677268Z",
"structure_string": "Cu4 P8 H28 C8 N4 O24\n1.0\n7.505136 0.000000 0.000000\n0.000000 8.949067 0.000000\n0.000000 7.556166 11.257071\nCu P H C N O\n4 8 28 8 4 24\ndirect\n0.701809 0.022937 0.525410 Cu\n0.798191 0.022937 0.025410 Cu\n0.298191 0.977063 0.474590 Cu\n0.201809 0.977063 0.974590 Cu\n0.018232 0.998094 0.663368 P\n0.481768 0.998094 0.163368 P\n0.981768 0.001906 0.336632 P\n0.518232 0.001906 0.836632 P\n0.505736 0.374974 0.356972 P\n0.994264 0.374974 0.856972 P\n0.494264 0.625026 0.643028 P\n0.005736 0.625026 0.143028 P\n0.898896 0.288016 0.406208 H\n0.601104 0.288016 0.906208 H\n0.101104 0.711984 0.593792 H\n0.398896 0.711984 0.093792 H\n0.891559 0.963085 0.823985 H\n0.608441 0.963085 0.323985 H\n0.108441 0.036915 0.176015 H\n0.391559 0.036915 0.676015 H\n0.223228 0.492207 0.329222 H\n0.276772 0.492207 0.829222 H\n0.776772 0.507793 0.670778 H\n0.723228 0.507793 0.170778 H\n0.046645 0.326095 0.537905 H\n0.453355 0.326095 0.037905 H\n0.953355 0.673905 0.462095 H\n0.546645 0.673905 0.962095 H\n0.856211 0.253069 0.633255 H\n0.643789 0.253069 0.133255 H\n0.143789 0.746931 0.366745 H\n0.356211 0.746931 0.866745 H\n0.630369 0.398502 0.511366 H\n0.869631 0.398502 0.011366 H\n0.369631 0.601498 0.488634 H\n0.130369 0.601498 0.988634 H\n0.750248 0.537393 0.375316 H\n0.749752 0.537393 0.875316 H\n0.249752 0.462607 0.624684 H\n0.250248 0.462607 0.124684 H\n0.934294 0.231274 0.573722 C\n0.565706 0.231274 0.073722 C\n0.065706 0.768726 0.426278 C\n0.434294 0.768726 0.926278 C\n0.686507 0.405569 0.434066 C\n0.813493 0.405569 0.934066 C\n0.313493 0.594431 0.565934 C\n0.186507 0.594431 0.065934 C\n0.818115 0.257443 0.476706 N\n0.681885 0.257443 0.976706 N\n0.181885 0.742557 0.523294 N\n0.318115 0.742557 0.023294 N\n0.889267 0.887344 0.639310 O\n0.610733 0.887344 0.139310 O\n0.110733 0.112656 0.360690 O\n0.389267 0.112656 0.860690 O\n0.009301 0.939130 0.797488 O\n0.490699 0.939130 0.297488 O\n0.990699 0.060870 0.202512 O\n0.509301 0.060870 0.702512 O\n0.211740 0.985730 0.636287 O\n0.288260 0.985730 0.136287 O\n0.788260 0.014270 0.363713 O\n0.711740 0.014270 0.863713 O\n0.486234 0.163902 0.431394 O\n0.013766 0.163902 0.931394 O\n0.513766 0.836098 0.568606 O\n0.986234 0.836098 0.068606 O\n0.341050 0.460548 0.378601 O\n0.158950 0.460548 0.878601 O\n0.658950 0.539452 0.621399 O\n0.841050 0.539452 0.121399 O\n0.546740 0.459788 0.226698 O\n0.953260 0.459788 0.726698 O\n0.453260 0.540212 0.773302 O\n0.046740 0.540212 0.273302 O\n",
"nsites": 76,
"nelements": 6,
"elements": [
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"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O-P",
"density": 2.3418792632852456,
"density_atomic": 0.10051985674273631,
"volume": 756.0695216121252,
"volume_molar": 5.990996162492211,
"formula_full": "Cu4 P8 H28 C8 N4 O24",
"formula_reduced": "CuP2H7C2NO6",
"formula_anonymous": "ABC2D2E6F7",
"energy": -469.54746335,
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"energy_uncorrected": -451.61546335,
"band_gap": 0.1852999999999998,
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"updated_at": "2021-11-28T01:35:25.428000Z",
"spacegroup": 14
},
{
"id": "mp-1200245",
"created_at": "2022-09-04T14:39:25.058197Z",
"structure_string": "Hg2 H8 C4 S4 O16 F12\n1.0\n8.001978 0.000000 0.000000\n-0.905510 8.083997 0.000000\n-1.501507 -1.577504 9.989835\nHg H C S O F\n2 8 4 4 16 12\ndirect\n0.718561 0.737607 0.505560 Hg\n0.281439 0.262393 0.494440 Hg\n0.447623 0.757873 0.321339 H\n0.552377 0.242127 0.678661 H\n0.550055 0.943495 0.355548 H\n0.449945 0.056505 0.644452 H\n0.821785 0.524593 0.673756 H\n0.178215 0.475407 0.326244 H\n0.984988 0.658206 0.668173 H\n0.015012 0.341794 0.331827 H\n0.563826 0.292776 0.128342 C\n0.436174 0.707224 0.871658 C\n0.024234 0.842498 0.159767 C\n0.975766 0.157502 0.840233 C\n0.620459 0.299903 0.313950 S\n0.379541 0.700097 0.686050 S\n0.099636 0.791096 0.330297 S\n0.900364 0.208904 0.669703 S\n0.564542 0.822442 0.340302 O\n0.435458 0.177558 0.659698 O\n0.860331 0.645764 0.671549 O\n0.139669 0.354236 0.328451 O\n0.802343 0.291592 0.337475 O\n0.197657 0.708408 0.662525 O\n0.514047 0.153652 0.344048 O\n0.485953 0.846348 0.655952 O\n0.565898 0.457498 0.370036 O\n0.434102 0.542502 0.629964 O\n0.232240 0.681044 0.308223 O\n0.767760 0.318956 0.691777 O\n0.949232 0.700284 0.365403 O\n0.050768 0.299716 0.634597 O\n0.165927 0.952597 0.412221 O\n0.834073 0.047403 0.587779 O\n0.600600 0.149082 0.062950 F\n0.399400 0.850918 0.937050 F\n0.655503 0.423369 0.091212 F\n0.344497 0.576631 0.908788 F\n0.396169 0.302405 0.093712 F\n0.603831 0.697595 0.906288 F\n0.151417 0.936509 0.119134 F\n0.848583 0.063491 0.880866 F\n0.974126 0.701376 0.069965 F\n0.025874 0.298624 0.930035 F\n0.891239 0.930456 0.166464 F\n0.108761 0.069544 0.833536 F\n",
"nsites": 46,
"nelements": 6,
"elements": [
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"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-Hg-O-S",
"density": 2.748243468258421,
"density_atomic": 0.07118295615433842,
"volume": 646.2221082847851,
"volume_molar": 8.460088039815084,
"formula_full": "Hg2 H8 C4 S4 O16 F12",
"formula_reduced": "HgH4C2S2(O4F3)2",
"formula_anonymous": "AB2C2D4E6F8",
"energy": -256.05348887,
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"updated_at": "2021-11-28T01:34:35.975000Z",
"spacegroup": 2
},
{
"id": "mp-1178129",
"created_at": "2022-09-04T14:41:46.780365Z",
"structure_string": "Li12 Cr3 Co1 P4 C4 O28\n1.0\n6.465320 0.000000 0.000000\n0.000000 8.630287 0.000000\n0.000000 0.787256 9.971472\nLi Cr Co P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.902880 0.615092 Li\n0.000000 0.896273 0.117942 Li\n0.225834 0.726574 0.873059 Li\n0.774166 0.726574 0.873059 Li\n0.226449 0.725722 0.373210 Li\n0.773551 0.725722 0.373210 Li\n0.724865 0.273233 0.625327 Li\n0.275135 0.273233 0.625327 Li\n0.726035 0.273063 0.127678 Li\n0.273965 0.273063 0.127678 Li\n0.500000 0.101683 0.883358 Li\n0.500000 0.102322 0.382667 Li\n0.500000 0.665926 0.604720 Cr\n0.500000 0.664469 0.107341 Cr\n0.000000 0.333358 0.893660 Cr\n0.000000 0.331867 0.397087 Co\n0.000000 0.588990 0.638034 P\n0.000000 0.584516 0.141922 P\n0.500000 0.411090 0.859829 P\n0.500000 0.410263 0.360837 P\n0.500000 0.968236 0.647592 C\n0.500000 0.967878 0.147507 C\n0.000000 0.030527 0.852813 C\n0.000000 0.039547 0.350972 C\n0.500000 0.941231 0.522948 O\n0.000000 0.889383 0.814987 O\n0.500000 0.939402 0.023235 O\n0.500000 0.850442 0.738833 O\n0.000000 0.896400 0.318075 O\n0.500000 0.851071 0.239749 O\n0.186691 0.688913 0.582103 O\n0.813309 0.688913 0.582103 O\n0.186243 0.686793 0.088731 O\n0.813757 0.686793 0.088731 O\n0.500000 0.577908 0.906907 O\n0.000000 0.579660 0.793645 O\n0.500000 0.577763 0.406701 O\n0.000000 0.567745 0.298378 O\n0.500000 0.420131 0.704212 O\n0.000000 0.422149 0.590954 O\n0.500000 0.419405 0.205005 O\n0.000000 0.421192 0.089690 O\n0.313331 0.311588 0.915981 O\n0.686669 0.311588 0.915981 O\n0.687629 0.311012 0.416258 O\n0.312371 0.311012 0.416258 O\n0.000000 0.148168 0.761248 O\n0.500000 0.109445 0.684983 O\n0.000000 0.155234 0.258272 O\n0.000000 0.057288 0.977307 O\n0.500000 0.109500 0.183934 O\n0.000000 0.072857 0.474870 O\n",
"nsites": 52,
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"elements": [
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],
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"density": 2.740191324793885,
"density_atomic": 0.09346065192027103,
"volume": 556.3838784728349,
"volume_molar": 6.44350390915028,
"formula_full": "Li12 Cr3 Co1 P4 C4 O28",
"formula_reduced": "Li12Cr3CoP4(CO7)4",
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"energy": -379.07695002,
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"updated_at": "2021-11-28T01:35:26.337000Z",
"spacegroup": 6
},
{
"id": "mp-1233305",
"created_at": "2022-09-04T14:41:47.083066Z",
"structure_string": "K2 Mg1 Mn2 P6 H2 O20\n1.0\n7.178562 0.063061 0.041687\n2.480115 6.821246 0.124834\n2.620865 2.180767 9.343727\nK Mg Mn P H O\n2 1 2 6 2 20\ndirect\n0.410642 0.588902 0.338548 K\n0.589358 0.411098 0.661452 K\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.279240 0.139904 0.191334 P\n0.150320 0.300419 0.701864 P\n0.173352 0.857060 0.786999 P\n0.826648 0.142940 0.213001 P\n0.849680 0.699581 0.298136 P\n0.720760 0.860096 0.808666 P\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.000000 H\n0.042638 0.180815 0.177891 O\n0.966831 0.403975 0.624380 O\n0.304475 0.345362 0.093948 O\n0.116394 0.082542 0.802547 O\n0.293328 0.099117 0.345572 O\n0.154123 0.401954 0.812866 O\n0.347207 0.263323 0.593352 O\n0.269377 0.710170 0.913518 O\n0.403725 0.962278 0.120561 O\n0.709903 0.168252 0.359286 O\n0.290097 0.831748 0.640714 O\n0.596275 0.037722 0.879439 O\n0.730623 0.289830 0.086482 O\n0.652793 0.736677 0.406648 O\n0.845877 0.598046 0.187134 O\n0.706672 0.900883 0.654428 O\n0.883606 0.917458 0.197453 O\n0.695525 0.654638 0.906052 O\n0.033169 0.596025 0.375620 O\n0.957362 0.819185 0.822109 O\n",
"nsites": 33,
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"elements": [
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],
"chemical_system": "H-K-Mg-Mn-O-P",
"density": 2.636497624008316,
"density_atomic": 0.07274858522475448,
"volume": 453.61706895120403,
"volume_molar": 8.27801769806902,
"formula_full": "K2 Mg1 Mn2 P6 H2 O20",
"formula_reduced": "K2MgMn2P6(HO10)2",
"formula_anonymous": "AB2C2D2E6F20",
"energy": -243.25852575,
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"updated_at": "2021-11-28T01:35:24.085000Z",
"spacegroup": 2
},
{
"id": "mp-600224",
"created_at": "2022-09-04T14:39:41.510355Z",
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{
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{
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{
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H\n0.318909 0.595222 0.479789 H\n0.681091 0.904778 0.979789 H\n0.929841 0.505960 0.575760 H\n0.070159 0.994040 0.075760 H\n0.070159 0.494040 0.424240 H\n0.929841 0.005960 0.924240 H\n0.999914 0.534490 0.664561 H\n0.000086 0.965510 0.164561 H\n0.000086 0.465510 0.335439 H\n0.999914 0.034490 0.835439 H\n0.068729 0.493630 0.579650 H\n0.931271 0.006370 0.079650 H\n0.931271 0.506370 0.420350 H\n0.068729 0.993630 0.920350 H\n0.921442 0.329520 0.536022 H\n0.078558 0.170480 0.036022 H\n0.078558 0.670480 0.463978 H\n0.921442 0.829520 0.963978 H\n0.059942 0.333840 0.543327 H\n0.940058 0.166160 0.043327 H\n0.940058 0.666160 0.456673 H\n0.059942 0.833840 0.956673 H\n0.988454 0.260982 0.601177 H\n0.011546 0.239018 0.101177 H\n0.011546 0.739018 0.398823 H\n0.988454 0.760982 0.898823 H\n0.094506 0.419411 0.767580 H\n0.905494 0.080589 0.267580 H\n0.905494 0.580589 0.232420 H\n0.094506 0.919411 0.732420 H\n0.092057 0.314537 0.741024 H\n0.907943 0.185463 0.241024 H\n0.907943 0.685463 0.258976 H\n0.092057 0.814537 0.758976 H\n0.161302 0.384835 0.679223 H\n0.838698 0.115165 0.179223 H\n0.838698 0.615165 0.320777 H\n0.161302 0.884835 0.820777 H\n0.243005 0.568118 0.638046 H\n0.756995 0.931882 0.138046 H\n0.756995 0.431882 0.361954 H\n0.243005 0.068118 0.861954 H\n0.165862 0.598154 0.725845 H\n0.834138 0.901846 0.225845 H\n0.834138 0.401846 0.274155 H\n0.165862 0.098154 0.774155 H\n0.222971 0.615978 0.680258 C\n0.777029 0.884022 0.180258 C\n0.777029 0.384022 0.319742 C\n0.222971 0.115978 0.819742 C\n0.758125 0.669178 0.837499 C\n0.241875 0.830822 0.337499 C\n0.241875 0.330822 0.162501 C\n0.758125 0.169178 0.662501 C\n0.859078 0.672539 0.683292 C\n0.140922 0.827461 0.183292 C\n0.140922 0.327461 0.316708 C\n0.859078 0.172539 0.816708 C\n0.637702 0.669275 0.690210 C\n0.362298 0.830725 0.190210 C\n0.362298 0.330725 0.309790 C\n0.637702 0.169275 0.809790 C\n0.760364 0.326818 0.012465 C\n0.239636 0.173182 0.512465 C\n0.239636 0.673182 0.987535 C\n0.760364 0.826818 0.487535 C\n0.949300 0.377295 0.935355 C\n0.050700 0.122705 0.435355 C\n0.050700 0.622705 0.064645 C\n0.949300 0.877295 0.564645 C\n0.806165 0.494425 0.993064 C\n0.193835 0.005575 0.493064 C\n0.193835 0.505575 0.006936 C\n0.806165 0.994425 0.506936 C\n0.506275 0.479646 0.618128 C\n0.493725 0.020354 0.118128 C\n0.493725 0.520354 0.381872 C\n0.506275 0.979646 0.881872 C\n0.456858 0.313316 0.640722 C\n0.543142 0.186684 0.140722 C\n0.543142 0.686684 0.359278 C\n0.456858 0.813316 0.859278 C\n0.621314 0.359631 0.533444 C\n0.378686 0.140369 0.033444 C\n0.378686 0.640369 0.466556 C\n0.621314 0.859631 0.966556 C\n0.996306 0.491981 0.614297 C\n0.003694 0.008019 0.114297 C\n0.003694 0.508019 0.385703 C\n0.996306 0.991981 0.885703 C\n0.987745 0.321965 0.576190 C\n0.012255 0.178035 0.076190 C\n0.012255 0.678035 0.423810 C\n0.987745 0.821965 0.923810 C\n0.093271 0.376125 0.717930 C\n0.906729 0.123875 0.217930 C\n0.906729 0.623875 0.282070 C\n0.093271 0.876125 0.782070 C\n0.750869 0.533406 0.737097 N\n0.249131 0.966594 0.237097 N\n0.249131 0.466594 0.262903 N\n0.750869 0.033406 0.762903 N\n0.752914 0.397443 0.859107 N\n0.247086 0.102557 0.359107 N\n0.247086 0.602557 0.140893 N\n0.752914 0.897443 0.640893 N\n0.642235 0.375344 0.702960 N\n0.357765 0.124656 0.202960 N\n0.357765 0.624656 0.297040 N\n0.642235 0.875344 0.797040 N\n0.874946 0.385000 0.706156 N\n0.125054 0.115000 0.206156 N\n0.125054 0.615000 0.293844 N\n0.874946 0.885000 0.793844 N\n0.252200 0.428185 0.510699 Cl\n0.747800 0.071815 0.010699 Cl\n0.747800 0.571815 0.489301 Cl\n0.252200 0.928185 0.989301 Cl\n0.032531 0.586219 0.837748 Cl\n0.967469 0.913781 0.337748 Cl\n0.967469 0.413781 0.162252 Cl\n0.032531 0.086219 0.662252 Cl\n0.337431 0.645697 0.731883 Cl\n0.662569 0.854303 0.231883 Cl\n0.662569 0.354303 0.268117 Cl\n0.337431 0.145697 0.768117 Cl\n0.169776 0.696589 0.623920 Cl\n0.830224 0.803411 0.123920 Cl\n0.830224 0.303411 0.376080 Cl\n0.169776 0.196589 0.876080 Cl\n",
"nsites": 256,
"nelements": 6,
"elements": [
"Mo",
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Mo-N-P",
"density": 1.1284694628796577,
"density_atomic": 0.07105389686152207,
"volume": 3602.898803691541,
"volume_molar": 8.475454585885183,
"formula_full": "Mo4 P16 H152 C52 N16 Cl16",
"formula_reduced": "MoP4H38C13(NCl)4",
"formula_anonymous": "AB4C4D4E13F38",
"energy": -1361.3843855500002,
"energy_per_atom": -5.317907756054688,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1351.56038555,
"band_gap": 2.5373,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025951,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.492000Z",
"spacegroup": 14
},
{
"id": "mp-707239",
"created_at": "2022-09-04T14:41:49.624802Z",
"structure_string": "H32 C8 Se4 S8 Br8 N16\n1.0\n16.757462 0.000000 0.000000\n0.000000 8.736649 0.000000\n0.000000 4.303511 8.247245\nH C Se S Br N\n32 8 4 8 8 16\ndirect\n0.613348 0.233106 0.450984 H\n0.113348 0.766894 0.049016 H\n0.386652 0.766894 0.549016 H\n0.886652 0.233106 0.950984 H\n0.515766 0.278837 0.488605 H\n0.015766 0.721163 0.011395 H\n0.484234 0.721163 0.511395 H\n0.984234 0.278837 0.988605 H\n0.635845 0.217507 0.193103 H\n0.135845 0.782493 0.306897 H\n0.364155 0.782493 0.806897 H\n0.864155 0.217507 0.693103 H\n0.554042 0.254078 0.066070 H\n0.054042 0.745922 0.433930 H\n0.445958 0.745922 0.933930 H\n0.945958 0.254078 0.566070 H\n0.113425 0.042026 0.559485 H\n0.613425 0.957974 0.940515 H\n0.886575 0.957974 0.440515 H\n0.386575 0.042026 0.059485 H\n0.193480 0.935757 0.535902 H\n0.693480 0.064243 0.964098 H\n0.806520 0.064243 0.464098 H\n0.306520 0.935757 0.035902 H\n0.131913 0.300254 0.326014 H\n0.631913 0.699746 0.173986 H\n0.868087 0.699746 0.673986 H\n0.368087 0.300254 0.826014 H\n0.189368 0.970135 0.699371 H\n0.689368 0.029865 0.800629 H\n0.810632 0.029865 0.300629 H\n0.310632 0.970135 0.199371 H\n0.529141 0.266678 0.276717 C\n0.029141 0.733322 0.223283 C\n0.470859 0.733322 0.723283 C\n0.970859 0.266678 0.776717 C\n0.218810 0.192349 0.473968 C\n0.718810 0.807651 0.026032 C\n0.781190 0.807651 0.526032 C\n0.281190 0.192349 0.973968 C\n0.377724 0.417412 0.371976 Se\n0.877724 0.582588 0.128024 Se\n0.622276 0.582588 0.628024 Se\n0.122276 0.417412 0.871976 Se\n0.429353 0.322235 0.209078 S\n0.929353 0.677765 0.290922 S\n0.570647 0.677765 0.790922 S\n0.070647 0.322235 0.709078 S\n0.316686 0.175374 0.553421 S\n0.816686 0.824626 0.946579 S\n0.683314 0.824626 0.446579 S\n0.183314 0.175374 0.053421 S\n0.486942 0.755159 0.180211 Br\n0.986942 0.244841 0.319789 Br\n0.513058 0.244841 0.819789 Br\n0.013058 0.755159 0.680211 Br\n0.260924 0.789189 0.439046 Br\n0.760924 0.210811 0.060954 Br\n0.739076 0.210811 0.560954 Br\n0.239076 0.789189 0.939046 Br\n0.553906 0.252540 0.417140 N\n0.053906 0.747460 0.082860 N\n0.446094 0.747460 0.582860 N\n0.946094 0.252540 0.917140 N\n0.575565 0.240534 0.175217 N\n0.075565 0.759466 0.324783 N\n0.424435 0.759466 0.824783 N\n0.924435 0.240534 0.675217 N\n0.174778 0.027932 0.574043 N\n0.674778 0.972068 0.925957 N\n0.825222 0.972068 0.425957 N\n0.325222 0.027932 0.074043 N\n0.190451 0.317942 0.351046 N\n0.690451 0.682058 0.148954 N\n0.809549 0.682058 0.648954 N\n0.309549 0.317942 0.851046 N\n",
"nsites": 76,
"nelements": 6,
"elements": [
"H",
"C",
"Se",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-S-Se",
"density": 2.1509712952876088,
"density_atomic": 0.06294359802435114,
"volume": 1207.4301817096268,
"volume_molar": 9.567519094904934,
"formula_full": "H32 C8 Se4 S8 Br8 N16",
"formula_reduced": "H8C2SeS2(BrN2)2",
"formula_anonymous": "AB2C2D2E4F8",
"energy": -405.64641102,
"energy_per_atom": -5.337452776578948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.57441102,
"band_gap": 2.5463,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004031,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.080000Z",
"spacegroup": 14
}
]
}