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{
"id": "mp-704534",
"created_at": "2022-09-04T14:40:12.467871Z",
"structure_string": "K8 Zr6 Mn2 P12 O48\n1.0\n10.364981 0.000000 0.000000\n0.000000 10.376552 0.000000\n0.000000 0.006479 10.380959\nK Zr Mn P O\n8 6 2 12 48\ndirect\n0.436382 0.190045 0.561501 K\n0.700885 0.056075 0.209254 K\n0.200885 0.943925 0.790746 K\n0.936382 0.809955 0.438499 K\n0.568766 0.677752 0.928943 K\n0.299554 0.543239 0.308926 K\n0.799554 0.456761 0.691074 K\n0.068766 0.322248 0.071057 K\n0.084402 0.167826 0.415082 Zr\n0.856092 0.106510 0.853572 Zr\n0.356092 0.893490 0.146428 Zr\n0.584402 0.832174 0.584918 Zr\n0.913496 0.661214 0.086407 Zr\n0.413496 0.338786 0.913593 Zr\n0.148168 0.600586 0.644767 Mn\n0.648168 0.399414 0.355233 Mn\n0.374370 0.213375 0.230231 P\n0.768641 0.123025 0.536644 P\n0.538012 0.019898 0.873446 P\n0.038012 0.980102 0.126554 P\n0.268641 0.876975 0.463356 P\n0.874370 0.786625 0.769769 P\n0.624439 0.709672 0.268082 P\n0.231093 0.626978 0.959604 P\n0.460957 0.517153 0.622850 P\n0.960957 0.482847 0.377150 P\n0.731093 0.373022 0.040396 P\n0.124439 0.290328 0.731918 P\n0.147742 0.243579 0.591250 O\n0.242974 0.226289 0.302622 O\n0.701146 0.220877 0.452258 O\n0.026547 0.195157 0.797240 O\n0.768592 0.165809 0.681441 O\n0.493943 0.160446 0.851292 O\n0.911392 0.099174 0.495305 O\n0.416033 0.068414 0.229811 O\n0.020183 0.056966 0.252787 O\n0.952314 0.046826 0.023976 O\n0.680393 0.017406 0.919138 O\n0.195760 0.007765 0.475162 O\n0.695760 0.992235 0.524838 O\n0.180393 0.982594 0.080862 O\n0.452314 0.953174 0.976024 O\n0.520183 0.943034 0.747213 O\n0.916033 0.931586 0.770189 O\n0.411392 0.900826 0.504695 O\n0.993943 0.839554 0.148708 O\n0.268592 0.834191 0.318559 O\n0.526547 0.804843 0.202760 O\n0.201146 0.779123 0.547742 O\n0.742974 0.773711 0.697378 O\n0.647742 0.756421 0.408750 O\n0.850182 0.744803 0.911988 O\n0.752965 0.729189 0.192239 O\n0.296855 0.725294 0.053730 O\n0.973455 0.703975 0.701891 O\n0.238112 0.677277 0.822922 O\n0.505334 0.660569 0.648431 O\n0.090417 0.603401 0.006781 O\n0.573371 0.573089 0.260337 O\n0.974694 0.553411 0.242474 O\n0.054301 0.549428 0.468260 O\n0.321851 0.512575 0.576050 O\n0.806184 0.502117 0.020029 O\n0.306184 0.497883 0.979971 O\n0.821851 0.487425 0.423950 O\n0.554301 0.450572 0.531740 O\n0.474694 0.446589 0.757526 O\n0.073371 0.426911 0.739663 O\n0.590417 0.396599 0.993219 O\n0.005334 0.339431 0.351569 O\n0.738112 0.322723 0.177078 O\n0.473455 0.296025 0.298109 O\n0.796855 0.274706 0.946270 O\n0.252965 0.270811 0.807761 O\n0.350182 0.255197 0.088012 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"K",
"Zr",
"Mn",
"P",
"O"
],
"chemical_system": "K-Mn-O-P-Zr",
"density": 3.137639881446159,
"density_atomic": 0.06806981015601996,
"volume": 1116.5008367998028,
"volume_molar": 8.847006839297633,
"formula_full": "K8 Zr6 Mn2 P12 O48",
"formula_reduced": "K4Zr3Mn(PO4)6",
"formula_anonymous": "AB3C4D6E24",
"energy": -605.53702962,
"energy_per_atom": -7.967592495,
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"energy_uncorrected": -569.22502962,
"band_gap": 2.8643,
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"is_magnetic": true,
"total_magnetization": 1.9998578,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.852000Z",
"spacegroup": 4
},
{
"id": "mp-684668",
"created_at": "2022-09-04T14:39:06.814494Z",
"structure_string": "Ca2 C4\n1.0\n3.897343 0.000000 0.000000\n0.000000 4.407233 0.000000\n0.000000 0.000000 5.904349\nCa C\n2 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.886657 0.564468 C\n0.500000 0.613343 0.064468 C\n0.500000 0.386657 0.935532 C\n0.000000 0.113343 0.435532 C\n",
"nsites": 6,
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"elements": [
"Ca",
"C"
],
"chemical_system": "C-Ca",
"density": 2.09906746289914,
"density_atomic": 0.059162237387634445,
"volume": 101.41604281608974,
"volume_molar": 10.17902808601132,
"formula_full": "Ca2 C4",
"formula_reduced": "CaC2",
"formula_anonymous": "AB2",
"energy": -40.51475759,
"energy_per_atom": -6.752459598333334,
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"energy_uncorrected": -40.51475759,
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"updated_at": "2021-11-28T01:34:24.678000Z",
"spacegroup": 58
},
{
"id": "mp-707440",
"created_at": "2022-09-04T14:47:14.930154Z",
"structure_string": "Sr4 Mg6 H20\n1.0\n2.850584 8.765830 0.000000\n-2.850584 8.765830 0.000000\n0.000000 2.708233 6.977863\nSr Mg H\n4 6 20\ndirect\n0.281019 0.281019 0.311183 Sr\n0.718981 0.718981 0.688817 Sr\n0.383266 0.383266 0.720749 Sr\n0.616734 0.616734 0.279251 Sr\n0.075446 0.075446 0.553586 Mg\n0.924554 0.924554 0.446414 Mg\n0.173979 0.173979 0.981890 Mg\n0.826021 0.826021 0.018110 Mg\n0.742255 0.257745 0.000000 Mg\n0.257745 0.742255 0.000000 Mg\n0.840387 0.385872 0.974243 H\n0.385872 0.840387 0.974243 H\n0.159613 0.614128 0.025757 H\n0.614128 0.159613 0.025757 H\n0.908795 0.399623 0.515944 H\n0.399623 0.908795 0.515944 H\n0.091205 0.600377 0.484056 H\n0.600377 0.091205 0.484056 H\n0.021654 0.021654 0.822838 H\n0.978346 0.978346 0.177162 H\n0.135740 0.135740 0.258071 H\n0.864260 0.864260 0.741929 H\n0.237115 0.237115 0.714599 H\n0.762885 0.762885 0.285401 H\n0.516394 0.516394 0.810885 H\n0.483606 0.483606 0.189115 H\n0.769006 0.230994 0.500000 H\n0.230994 0.769006 0.500000 H\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.000000 H\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"H"
],
"chemical_system": "H-Mg-Sr",
"density": 2.4593133487398435,
"density_atomic": 0.08602841738461128,
"volume": 348.72197945799223,
"volume_molar": 7.00017615467286,
"formula_full": "Sr4 Mg6 H20",
"formula_reduced": "Sr2Mg3H10",
"formula_anonymous": "A2B3C10",
"energy": -97.83993916,
"energy_per_atom": -3.2613313053333335,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:01.504000Z",
"spacegroup": 12
},
{
"id": "mp-1039992",
"created_at": "2022-09-04T14:42:05.533550Z",
"structure_string": "Cs1 La1 Mg30 O32\n1.0\n8.765960 0.000000 0.000000\n0.000000 8.765960 0.000000\n0.000000 0.000000 8.753353\nCs La Mg O\n1 1 30 32\ndirect\n0.500000 0.500000 0.000000 Cs\n0.000000 0.000000 0.000000 La\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.255212 0.255212 0.000000 Mg\n0.744788 0.255212 0.000000 Mg\n0.255212 0.744788 0.000000 Mg\n0.744788 0.744788 0.000000 Mg\n0.251314 0.251314 0.500000 Mg\n0.748686 0.251314 0.500000 Mg\n0.251314 0.748686 0.500000 Mg\n0.748686 0.748686 0.500000 Mg\n0.259509 0.000000 0.258753 Mg\n0.740491 0.000000 0.258753 Mg\n0.246588 0.500000 0.255865 Mg\n0.753412 0.500000 0.255865 Mg\n0.259509 0.000000 0.741247 Mg\n0.740491 0.000000 0.741247 Mg\n0.246588 0.500000 0.744135 Mg\n0.753412 0.500000 0.744135 Mg\n0.000000 0.259509 0.258753 Mg\n0.500000 0.246588 0.255865 Mg\n0.000000 0.740491 0.258753 Mg\n0.500000 0.753412 0.255865 Mg\n0.000000 0.259509 0.741247 Mg\n0.500000 0.246588 0.744135 Mg\n0.000000 0.740491 0.741247 Mg\n0.500000 0.753412 0.744135 Mg\n0.000000 0.000000 0.268325 O\n0.500000 0.000000 0.260368 O\n0.000000 0.500000 0.260368 O\n0.500000 0.500000 0.285354 O\n0.000000 0.000000 0.731675 O\n0.500000 0.000000 0.739632 O\n0.000000 0.500000 0.739632 O\n0.500000 0.500000 0.714646 O\n0.249621 0.249621 0.249238 O\n0.750379 0.249621 0.249238 O\n0.249621 0.750379 0.249238 O\n0.750379 0.750379 0.249238 O\n0.249621 0.249621 0.750762 O\n0.750379 0.249621 0.750762 O\n0.249621 0.750379 0.750762 O\n0.750379 0.750379 0.750762 O\n0.262880 0.000000 0.000000 O\n0.737120 0.000000 0.000000 O\n0.216222 0.500000 0.000000 O\n0.783778 0.500000 0.000000 O\n0.250794 0.000000 0.500000 O\n0.749206 0.000000 0.500000 O\n0.242958 0.500000 0.500000 O\n0.757042 0.500000 0.500000 O\n0.000000 0.262880 0.000000 O\n0.500000 0.216222 0.000000 O\n0.000000 0.737120 0.000000 O\n0.500000 0.783778 0.000000 O\n0.000000 0.250794 0.500000 O\n0.500000 0.242958 0.500000 O\n0.000000 0.749206 0.500000 O\n0.500000 0.757042 0.500000 O\n",
"nsites": 64,
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"elements": [
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"La",
"Mg",
"O"
],
"chemical_system": "Cs-La-Mg-O",
"density": 3.7350625991895448,
"density_atomic": 0.09514951129461993,
"volume": 672.6256302234815,
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"formula_full": "Cs1 La1 Mg30 O32",
"formula_reduced": "CsLaMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -396.77947574,
"energy_per_atom": -6.1996793084375,
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"updated_at": "2021-11-28T01:35:47.702000Z",
"spacegroup": 123
},
{
"id": "mp-1519990",
"created_at": "2022-09-04T14:44:56.209478Z",
"structure_string": "Sr1 Ca1 Sm1 Nb1 O6\n1.0\n-0.000000 -4.260433 -4.260433\n4.260433 -0.000000 -4.260433\n4.260433 -4.260433 0.000000\nSr Ca Sm Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 -0.000000 Nb\n0.765061 0.234939 0.234939 O\n0.234939 0.765061 0.765061 O\n0.765061 0.234939 0.765061 O\n0.234939 0.765061 0.234939 O\n0.765061 0.765061 0.234939 O\n0.234939 0.234939 0.765061 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ca-Nb-O-Sm-Sr",
"density": 5.013468467056571,
"density_atomic": 0.06465599276853558,
"volume": 154.66470425718117,
"volume_molar": 9.314126196405164,
"formula_full": "Sr1 Ca1 Sm1 Nb1 O6",
"formula_reduced": "SrCaSmNbO6",
"formula_anonymous": "ABCDE6",
"energy": -80.70841318999999,
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"updated_at": "2021-11-28T01:36:42.478000Z",
"spacegroup": 216
},
{
"id": "mp-860961",
"created_at": "2022-09-04T14:40:15.553228Z",
"structure_string": "Li8 Mn8 P8 O32\n1.0\n4.815286 0.000000 0.000000\n0.000000 7.431781 0.000000\n0.000000 0.286086 18.233150\nLi Mn P O\n8 8 8 32\ndirect\n0.767168 0.145695 0.770576 Li\n0.732832 0.145695 0.270576 Li\n0.223047 0.330940 0.518273 Li\n0.276953 0.330940 0.018273 Li\n0.723047 0.669060 0.981727 Li\n0.776953 0.669060 0.481727 Li\n0.267168 0.854305 0.729424 Li\n0.232832 0.854305 0.229424 Li\n0.757540 0.029274 0.599089 Mn\n0.742460 0.029274 0.099089 Mn\n0.327201 0.479758 0.832445 Mn\n0.172799 0.479758 0.332445 Mn\n0.827201 0.520242 0.667555 Mn\n0.672799 0.520242 0.167555 Mn\n0.257540 0.970726 0.900911 Mn\n0.242460 0.970726 0.400911 Mn\n0.328793 0.240824 0.678334 P\n0.171207 0.240824 0.178334 P\n0.715308 0.257473 0.930676 P\n0.784692 0.257473 0.430676 P\n0.215308 0.742527 0.569324 P\n0.284692 0.742527 0.069324 P\n0.828793 0.759176 0.821666 P\n0.671207 0.759176 0.321666 P\n0.450028 0.073581 0.717248 O\n0.049972 0.073581 0.217248 O\n0.614366 0.176381 0.004477 O\n0.575992 0.153646 0.866367 O\n0.438241 0.235144 0.598649 O\n0.004798 0.249475 0.682242 O\n0.885634 0.176381 0.504477 O\n0.924008 0.153646 0.366367 O\n0.061759 0.235144 0.098649 O\n0.495202 0.249475 0.182242 O\n0.038170 0.250765 0.922505 O\n0.461830 0.250765 0.422505 O\n0.447926 0.413679 0.717668 O\n0.052074 0.413679 0.217668 O\n0.599619 0.453249 0.924365 O\n0.900381 0.453249 0.424365 O\n0.099619 0.546751 0.575635 O\n0.400381 0.546751 0.075635 O\n0.947926 0.586321 0.782332 O\n0.552074 0.586321 0.282332 O\n0.538170 0.749235 0.577495 O\n0.961830 0.749235 0.077495 O\n0.504798 0.750525 0.817758 O\n0.938241 0.764856 0.901351 O\n0.075992 0.846354 0.633633 O\n0.114366 0.823619 0.495523 O\n0.995202 0.750525 0.317758 O\n0.561759 0.764856 0.401351 O\n0.424008 0.846354 0.133633 O\n0.385634 0.823619 0.995523 O\n0.950028 0.926419 0.782752 O\n0.549972 0.926419 0.282752 O\n",
"nsites": 56,
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"elements": [
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"density": 3.1933611647199056,
"density_atomic": 0.0858245098890602,
"volume": 652.4942591852559,
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"formula_full": "Li8 Mn8 P8 O32",
"formula_reduced": "LiMnPO4",
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"energy": -434.04686731,
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"updated_at": "2021-11-28T01:34:48.773000Z",
"spacegroup": 14
},
{
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"id": "mp-1216219",
"created_at": "2022-09-04T14:41:31.329110Z",
"structure_string": "Zn3 Cr1 H80 S8 N8 O56\n1.0\n9.612933 0.000000 0.000000\n-4.659365 11.822484 0.000000\n-2.445614 -5.907944 12.514727\nZn Cr H S N O\n3 1 80 8 8 56\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Cr\n0.517698 0.186436 0.078614 H\n0.017761 0.686483 0.078623 H\n0.560836 0.392111 0.578517 H\n0.060979 0.892154 0.578592 H\n0.982239 0.313517 0.921377 H\n0.482302 0.813564 0.921386 H\n0.939021 0.107846 0.421408 H\n0.439164 0.607889 0.421483 H\n0.702717 0.273212 0.169513 H\n0.202912 0.773187 0.169430 H\n0.466563 0.396359 0.669547 H\n0.966580 0.896314 0.669557 H\n0.797088 0.226813 0.830570 H\n0.297283 0.726788 0.830487 H\n0.033420 0.103686 0.330443 H\n0.533437 0.603641 0.330453 H\n0.676939 0.408651 0.410390 H\n0.182016 0.909006 0.412036 H\n0.730002 0.503052 0.912030 H\n0.230034 0.003072 0.912030 H\n0.817984 0.090994 0.587964 H\n0.323061 0.591349 0.589610 H\n0.769966 0.996928 0.087970 H\n0.269998 0.496948 0.087970 H\n0.757516 0.521135 0.378551 H\n0.263257 0.021201 0.380399 H\n0.617195 0.359191 0.880413 H\n0.117229 0.859247 0.880421 H\n0.736743 0.978799 0.619601 H\n0.242484 0.478865 0.621449 H\n0.882771 0.140753 0.119579 H\n0.382805 0.640809 0.119587 H\n0.576454 0.146915 0.178100 H\n0.076474 0.646891 0.178082 H\n0.601497 0.531293 0.678127 H\n0.101577 0.031264 0.678143 H\n0.923526 0.353109 0.821918 H\n0.423546 0.853085 0.821900 H\n0.898423 0.968736 0.321857 H\n0.398503 0.468707 0.321873 H\n0.911066 0.312470 0.559399 H\n0.411824 0.813231 0.559155 H\n0.647664 0.745925 0.059037 H\n0.147698 0.245895 0.059041 H\n0.588176 0.186769 0.440845 H\n0.088934 0.687530 0.440601 H\n0.852302 0.754105 0.940959 H\n0.352336 0.254075 0.940963 H\n0.614555 0.847646 0.401525 H\n0.115535 0.345913 0.400073 H\n0.287009 0.553934 0.901581 H\n0.786930 0.053887 0.901581 H\n0.884465 0.654087 0.599927 H\n0.385445 0.152354 0.598475 H\n0.213070 0.946113 0.098419 H\n0.712991 0.446066 0.098419 H\n0.544594 0.274495 0.207627 H\n0.044037 0.774182 0.207358 H\n0.663009 0.433168 0.707306 H\n0.163077 0.933133 0.707284 H\n0.955963 0.225818 0.792642 H\n0.455406 0.725505 0.792373 H\n0.836923 0.066867 0.292716 H\n0.336991 0.566832 0.292694 H\n0.479478 0.838198 0.311462 H\n0.979656 0.336297 0.309828 H\n0.332180 0.473400 0.811454 H\n0.832082 0.973232 0.811453 H\n0.020344 0.663703 0.690172 H\n0.520522 0.161802 0.688538 H\n0.167918 0.026768 0.188547 H\n0.667820 0.526600 0.188546 H\n0.899357 0.422655 0.645859 H\n0.399875 0.923080 0.645262 H\n0.245328 0.222159 0.145222 H\n0.745284 0.722165 0.145195 H\n0.600125 0.076920 0.354738 H\n0.100643 0.577345 0.354141 H\n0.254716 0.277835 0.854805 H\n0.754672 0.777841 0.854778 H\n0.490755 0.905199 0.132322 S\n0.990707 0.405229 0.132353 S\n0.141462 0.227027 0.632325 S\n0.641698 0.727280 0.632309 S\n0.009293 0.594771 0.867647 S\n0.509245 0.094801 0.867678 S\n0.358302 0.272720 0.367691 S\n0.858538 0.772973 0.367675 S\n0.584571 0.220726 0.158573 N\n0.084702 0.720781 0.158607 N\n0.573935 0.437912 0.658633 N\n0.073974 0.937897 0.658662 N\n0.915298 0.279219 0.841393 N\n0.415429 0.779274 0.841427 N\n0.926026 0.062103 0.341338 N\n0.426065 0.562088 0.341367 N\n0.008800 0.343663 0.383750 O\n0.508274 0.846034 0.385524 O\n0.877265 0.039465 0.885507 O\n0.377280 0.539368 0.885586 O\n0.491726 0.153966 0.614476 O\n0.991200 0.656337 0.616250 O\n0.622720 0.460632 0.114414 O\n0.122735 0.960535 0.114493 O\n0.365060 0.918740 0.068384 O\n0.865191 0.418876 0.068438 O\n0.703337 0.649452 0.568080 O\n0.203100 0.149307 0.568076 O\n0.134809 0.581124 0.931562 O\n0.634940 0.081260 0.931616 O\n0.796900 0.850693 0.431924 O\n0.296663 0.350548 0.431920 O\n0.763411 0.448120 0.385389 O\n0.273450 0.951406 0.391854 O\n0.618525 0.440447 0.891763 O\n0.118540 0.940492 0.891808 O\n0.726550 0.048594 0.608146 O\n0.236589 0.551880 0.614611 O\n0.881460 0.059508 0.108192 O\n0.381475 0.559553 0.108237 O\n0.888147 0.384557 0.569114 O\n0.386454 0.884006 0.568294 O\n0.681635 0.684160 0.068381 O\n0.181612 0.184130 0.068394 O\n0.613546 0.115994 0.431706 O\n0.111853 0.615443 0.430886 O\n0.818388 0.815870 0.931606 O\n0.318365 0.315840 0.931619 O\n0.605810 0.029362 0.224416 O\n0.105755 0.529456 0.224634 O\n0.118025 0.194726 0.724358 O\n0.618795 0.695153 0.724417 O\n0.894245 0.470544 0.775366 O\n0.394190 0.970638 0.775584 O\n0.381205 0.304847 0.275583 O\n0.881975 0.805274 0.275642 O\n0.420738 0.811465 0.175329 O\n0.920794 0.311475 0.175279 O\n0.254484 0.363462 0.675430 O\n0.754560 0.863908 0.675259 O\n0.079206 0.688525 0.824721 O\n0.579262 0.188535 0.824671 O\n0.245440 0.136092 0.324741 O\n0.745516 0.636538 0.324570 O\n0.581899 0.863966 0.064054 O\n0.081961 0.364147 0.064125 O\n0.982437 0.200426 0.564249 O\n0.483001 0.700588 0.563988 O\n0.918039 0.635853 0.935875 O\n0.418101 0.136034 0.935946 O\n0.516999 0.299412 0.436012 O\n0.017563 0.799574 0.435751 O\n",
"nsites": 156,
"nelements": 6,
"elements": [
"Zn",
"Cr",
"H",
"S",
"N",
"O"
],
"chemical_system": "Cr-H-N-O-S-Zn",
"density": 1.8603189774526925,
"density_atomic": 0.10968280988853732,
"volume": 1422.2830374106159,
"volume_molar": 5.490505546055816,
"formula_full": "Zn3 Cr1 H80 S8 N8 O56",
"formula_reduced": "Zn3CrH80S8(NO7)8",
"formula_anonymous": "AB3C8D8E56F80",
"energy": -864.01267921,
"energy_per_atom": -5.538542815448718,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -820.6536792099998,
"band_gap": 2.8637,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.160000Z",
"spacegroup": 2
}
]
}