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{
"id": "mp-720118",
"created_at": "2022-09-04T14:43:49.918744Z",
"structure_string": "Sr3 Nd10 Al12 Si18 N36 O18\n1.0\n9.544040 6.751989 0.000000\n-9.544040 6.751989 0.000000\n0.000000 6.738688 9.558115\nSr Nd Al Si N O\n3 10 12 18 36 18\ndirect\n0.424992 0.999971 0.319950 Sr\n0.999971 0.424992 0.319950 Sr\n0.999587 0.999587 0.002072 Sr\n0.579140 0.579140 0.747804 Nd\n0.750654 0.326780 0.668019 Nd\n0.326780 0.750654 0.668019 Nd\n0.002790 0.674762 0.577374 Nd\n0.674762 0.002790 0.577374 Nd\n0.575530 0.249574 0.419702 Nd\n0.249574 0.575530 0.419702 Nd\n0.326470 0.326470 0.252936 Nd\n0.673198 0.421053 0.002213 Nd\n0.421053 0.673198 0.002213 Nd\n0.999863 0.753707 0.837554 Al\n0.753119 0.161931 0.000273 Al\n0.161931 0.753119 0.000273 Al\n0.753707 0.999863 0.837554 Al\n0.837654 0.837654 0.409452 Al\n0.247383 0.409958 0.752927 Al\n0.409958 0.247383 0.752927 Al\n0.246397 0.246397 0.591723 Al\n0.591045 0.837887 0.162448 Al\n0.837887 0.591045 0.162448 Al\n0.000455 0.162666 0.246192 Al\n0.162666 0.000455 0.246192 Al\n0.699098 0.699098 0.999843 Si\n0.840038 0.840038 0.698566 Si\n0.160869 0.461729 0.998273 Si\n0.999520 0.299797 0.699784 Si\n0.999535 0.461384 0.839070 Si\n0.461384 0.999535 0.839070 Si\n0.699083 0.539086 0.461377 Si\n0.539086 0.699083 0.461377 Si\n0.299797 0.999520 0.699784 Si\n0.538717 0.538717 0.300585 Si\n0.000429 0.161387 0.537630 Si\n0.161387 0.000429 0.537630 Si\n0.841721 0.301290 0.159239 Si\n0.301290 0.841721 0.159239 Si\n0.699668 0.000077 0.301041 Si\n0.000077 0.699668 0.301041 Si\n0.461729 0.160869 0.998273 Si\n0.301416 0.301416 0.000042 Si\n0.688856 0.842506 0.999827 N\n0.842506 0.688856 0.999827 N\n0.695520 0.695520 0.853694 N\n0.305727 0.451762 0.999077 N\n0.846611 0.156146 0.843684 N\n0.156146 0.846611 0.843684 N\n0.480200 0.151290 0.847095 N\n0.151290 0.480200 0.847095 N\n0.311810 0.311810 0.846244 N\n0.000096 0.303990 0.550827 N\n0.000045 0.849903 0.672529 N\n0.849903 0.000045 0.672529 N\n0.843060 0.999615 0.311093 N\n0.672666 0.672666 0.477667 N\n0.853732 0.551019 0.451342 N\n0.551019 0.853732 0.451342 N\n0.153480 0.310669 0.690274 N\n0.310669 0.153480 0.690274 N\n0.996737 0.448391 0.696714 N\n0.448391 0.996737 0.696714 N\n0.521769 0.672239 0.327842 N\n0.672239 0.521769 0.327842 N\n0.000004 0.692899 0.156196 N\n0.303990 0.000096 0.550827 N\n0.150617 0.150617 0.522675 N\n0.999615 0.843060 0.311093 N\n0.698874 0.147238 0.304865 N\n0.147238 0.698874 0.304865 N\n0.550472 0.550472 0.145096 N\n0.849035 0.328136 0.999372 N\n0.328136 0.849035 0.999372 N\n0.692899 0.000004 0.156196 N\n0.158312 0.158312 0.152666 N\n0.001834 0.325440 0.144012 N\n0.325440 0.001834 0.144012 N\n0.451762 0.305727 0.999077 N\n0.749896 0.501163 0.749186 O\n0.501163 0.749896 0.749186 O\n0.811546 0.811546 0.578367 O\n0.999690 0.610244 0.812571 O\n0.610244 0.999690 0.812571 O\n0.391396 0.577188 0.610322 O\n0.577188 0.391396 0.610322 O\n0.240637 0.733278 0.512105 O\n0.733278 0.240637 0.512105 O\n0.999297 0.182379 0.391424 O\n0.389878 0.389878 0.423077 O\n0.423007 0.813432 0.186097 O\n0.813432 0.423007 0.186097 O\n0.506589 0.266137 0.244444 O\n0.266137 0.506589 0.244444 O\n0.182379 0.999297 0.391424 O\n0.187581 0.610068 0.999741 O\n0.610068 0.187581 0.999741 O\n",
"nsites": 97,
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"elements": [
"Sr",
"Nd",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-Nd-O-Si-Sr",
"density": 4.484491483183336,
"density_atomic": 0.07874183115727573,
"volume": 1231.873815662937,
"volume_molar": 7.647956202557216,
"formula_full": "Sr3 Nd10 Al12 Si18 N36 O18",
"formula_reduced": "Sr3Nd10Al12Si18(N2O)18",
"formula_anonymous": "A3B10C12D18E18F36",
"energy": -788.8618460299999,
"energy_per_atom": -8.132596350824741,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -763.49984603,
"band_gap": 2.9497,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009917,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.527000Z",
"spacegroup": 8
},
{
"id": "mp-1202041",
"created_at": "2022-09-04T14:40:10.864542Z",
"structure_string": "Sr4 P12 H40 C12 N4 O36\n1.0\n14.046250 0.000000 0.000000\n0.000000 8.201971 0.000000\n0.000000 5.335781 9.675135\nSr P H C N O\n4 12 40 12 4 36\ndirect\n0.651207 0.562243 0.923912 Sr\n0.848793 0.562243 0.423912 Sr\n0.348793 0.437757 0.076088 Sr\n0.151207 0.437757 0.576088 Sr\n0.640829 0.359611 0.684682 P\n0.859171 0.359611 0.184682 P\n0.359171 0.640389 0.315318 P\n0.140829 0.640389 0.815318 P\n0.459734 0.782782 0.742256 P\n0.040266 0.782782 0.242256 P\n0.540266 0.217218 0.257744 P\n0.959734 0.217218 0.757744 P\n0.325844 0.163342 0.878816 P\n0.174156 0.163342 0.378816 P\n0.674156 0.836658 0.121184 P\n0.825844 0.836658 0.621184 P\n0.608621 0.040231 0.742648 H\n0.891379 0.040231 0.242648 H\n0.391379 0.959769 0.257352 H\n0.108621 0.959769 0.757352 H\n0.585985 0.195138 0.564748 H\n0.914015 0.195138 0.064748 H\n0.414015 0.804862 0.435252 H\n0.085985 0.804862 0.935252 H\n0.344441 0.024290 0.691120 H\n0.155559 0.024290 0.191120 H\n0.655559 0.975710 0.308880 H\n0.844441 0.975710 0.808880 H\n0.423666 0.083580 0.550351 H\n0.076334 0.083580 0.050351 H\n0.576334 0.916420 0.449649 H\n0.923666 0.916420 0.949649 H\n0.468595 0.974605 0.912074 H\n0.031405 0.974605 0.412074 H\n0.531405 0.025395 0.087926 H\n0.968595 0.025395 0.587926 H\n0.496413 0.210461 0.866014 H\n0.003587 0.210461 0.366014 H\n0.503587 0.789539 0.133986 H\n0.996413 0.789539 0.633986 H\n0.440602 0.290290 0.631922 H\n0.059398 0.290290 0.131922 H\n0.559398 0.709710 0.368078 H\n0.940602 0.709710 0.868078 H\n0.296164 0.866634 0.011885 H\n0.203836 0.866634 0.511885 H\n0.703836 0.133366 0.988115 H\n0.796164 0.133366 0.488115 H\n0.321127 0.661720 0.744653 H\n0.178873 0.661720 0.244653 H\n0.678873 0.338280 0.255347 H\n0.821127 0.338280 0.755347 H\n0.567549 0.628592 0.627194 H\n0.932451 0.628592 0.127194 H\n0.432451 0.371408 0.372806 H\n0.067549 0.371408 0.872806 H\n0.576059 0.173547 0.670087 C\n0.923941 0.173547 0.170087 C\n0.423941 0.826453 0.329913 C\n0.076059 0.826453 0.829913 C\n0.419594 0.026747 0.662938 C\n0.080406 0.026747 0.162938 C\n0.580406 0.973253 0.337062 C\n0.919594 0.973253 0.837062 C\n0.449381 0.120424 0.844716 C\n0.050619 0.120424 0.344716 C\n0.550619 0.879576 0.155284 C\n0.949381 0.879576 0.655284 C\n0.469938 0.161296 0.698847 N\n0.030062 0.161296 0.198847 N\n0.530062 0.838704 0.301153 N\n0.969938 0.838704 0.801153 N\n0.739344 0.368507 0.625700 O\n0.760656 0.368507 0.125700 O\n0.260656 0.631493 0.374300 O\n0.239344 0.631493 0.874300 O\n0.578299 0.538355 0.588005 O\n0.921701 0.538355 0.088005 O\n0.421701 0.461645 0.411995 O\n0.078299 0.461645 0.911995 O\n0.640314 0.325879 0.833156 O\n0.859686 0.325879 0.333156 O\n0.359686 0.674121 0.166844 O\n0.140314 0.674121 0.666844 O\n0.461132 0.691446 0.898431 O\n0.038868 0.691446 0.398431 O\n0.538868 0.308554 0.101569 O\n0.961132 0.308554 0.601569 O\n0.380428 0.697727 0.685934 O\n0.119572 0.697727 0.185934 O\n0.619572 0.302273 0.314066 O\n0.880428 0.302273 0.814066 O\n0.554534 0.768938 0.680423 O\n0.945466 0.768938 0.180423 O\n0.445466 0.231062 0.319577 O\n0.054534 0.231062 0.819577 O\n0.283411 0.306230 0.743204 O\n0.216589 0.306230 0.243204 O\n0.716589 0.693770 0.256796 O\n0.783411 0.693770 0.756796 O\n0.332979 0.202406 0.998734 O\n0.167021 0.202406 0.498734 O\n0.667021 0.797594 0.001266 O\n0.832979 0.797594 0.501266 O\n0.271270 0.970188 0.924533 O\n0.228730 0.970188 0.424533 O\n0.728730 0.029812 0.075467 O\n0.771270 0.029812 0.575467 O\n",
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"elements": [
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"H",
"C",
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],
"chemical_system": "C-H-N-O-P-Sr",
"density": 2.292153944003936,
"density_atomic": 0.09689203974219061,
"volume": 1114.6426505971526,
"volume_molar": 6.215310128699585,
"formula_full": "Sr4 P12 H40 C12 N4 O36",
"formula_reduced": "SrP3H10C3NO9",
"formula_anonymous": "ABC3D3E9F10",
"energy": -687.0481868600001,
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"updated_at": "2021-11-28T01:34:49.462000Z",
"spacegroup": 14
},
{
"id": "mp-534935",
"created_at": "2022-09-04T14:39:35.477810Z",
"structure_string": "Sr3 Pr10 Al12 Si18 N36 O18\n1.0\n9.559613 6.762519 0.000000\n-9.559613 6.762519 0.000000\n0.000000 6.746044 9.570612\nSr Pr Al Si N O\n3 10 12 18 36 18\ndirect\n0.999069 0.999069 0.000850 Sr\n0.000363 0.575351 0.679913 Sr\n0.575351 0.000363 0.679913 Sr\n0.674675 0.674675 0.748077 Pr\n0.575645 0.323865 0.998678 Pr\n0.675690 0.249531 0.329676 Pr\n0.750464 0.426204 0.578295 Pr\n0.324219 0.998517 0.424928 Pr\n0.998517 0.324219 0.424928 Pr\n0.426204 0.750464 0.578295 Pr\n0.323865 0.575645 0.998678 Pr\n0.249531 0.675690 0.329676 Pr\n0.423773 0.423773 0.251957 Pr\n0.162484 0.162484 0.590732 Al\n0.754212 0.754212 0.407829 Al\n0.408675 0.161824 0.837365 Al\n0.999546 0.837178 0.754125 Al\n0.752801 0.589950 0.246829 Al\n0.246374 0.000420 0.162721 Al\n0.837765 0.246484 0.999602 Al\n0.161824 0.408675 0.837365 Al\n0.000420 0.246374 0.162721 Al\n0.246484 0.837765 0.999602 Al\n0.589950 0.752801 0.246829 Al\n0.837178 0.999546 0.754125 Al\n0.300116 0.300116 0.999855 Si\n0.160603 0.160603 0.300935 Si\n0.461190 0.461190 0.699054 Si\n0.698816 0.698816 0.000337 Si\n0.460761 0.300546 0.538846 Si\n0.999898 0.839227 0.462192 Si\n0.698377 0.157963 0.840782 Si\n0.838803 0.537825 0.001448 Si\n0.999582 0.299951 0.699870 Si\n0.299951 0.999582 0.699870 Si\n0.000954 0.701542 0.299134 Si\n0.157963 0.698377 0.840782 Si\n0.000519 0.538801 0.161024 Si\n0.538801 0.000519 0.161024 Si\n0.300546 0.460761 0.538846 Si\n0.701542 0.000954 0.299134 Si\n0.537825 0.838803 0.001448 Si\n0.839227 0.999898 0.462192 Si\n0.477296 0.327246 0.672563 N\n0.311097 0.157206 0.999996 N\n0.694259 0.548605 0.001416 N\n0.000019 0.697350 0.448096 N\n0.448323 0.145702 0.549790 N\n0.149801 0.000362 0.327381 N\n0.305488 0.999756 0.844828 N\n0.672116 0.149902 0.000541 N\n0.852647 0.300546 0.696169 N\n0.157025 0.000290 0.688486 N\n0.847277 0.690744 0.308127 N\n0.849163 0.520245 0.152224 N\n0.997841 0.674224 0.855920 N\n0.145702 0.448323 0.549790 N\n0.999756 0.305488 0.844828 N\n0.844879 0.153758 0.155600 N\n0.004148 0.553403 0.302343 N\n0.300546 0.852647 0.696169 N\n0.149902 0.672116 0.000541 N\n0.153758 0.844879 0.155600 N\n0.553403 0.004148 0.302343 N\n0.157206 0.311097 0.999996 N\n0.000362 0.149801 0.327381 N\n0.327246 0.477296 0.672563 N\n0.697350 0.000019 0.448096 N\n0.000290 0.157025 0.688486 N\n0.690744 0.847277 0.308127 N\n0.304315 0.304315 0.145356 N\n0.448515 0.448515 0.854876 N\n0.520245 0.849163 0.152224 N\n0.674224 0.997841 0.855920 N\n0.548605 0.694259 0.001416 N\n0.850176 0.850176 0.476647 N\n0.326987 0.326987 0.523451 N\n0.687407 0.687407 0.154584 N\n0.842055 0.842055 0.847857 N\n0.188997 0.188997 0.421282 O\n0.609677 0.609677 0.576199 O\n0.576677 0.185881 0.814025 O\n0.498053 0.249867 0.251130 O\n0.734598 0.493892 0.754958 O\n0.000725 0.816731 0.608904 O\n0.608171 0.422545 0.389926 O\n0.811649 0.389462 0.000580 O\n0.390653 0.001676 0.187238 O\n0.266066 0.759364 0.487841 O\n0.759364 0.266066 0.487841 O\n0.001676 0.390653 0.187238 O\n0.185881 0.576677 0.814025 O\n0.422545 0.608171 0.389926 O\n0.389463 0.811649 0.000580 O\n0.249867 0.498053 0.251130 O\n0.493892 0.734598 0.754958 O\n0.816732 0.000725 0.608904 O\n",
"nsites": 97,
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"elements": [
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"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Pr-Si-Sr",
"density": 4.419632802076008,
"density_atomic": 0.0783886561410724,
"volume": 1237.423943401117,
"volume_molar": 7.682413574181237,
"formula_full": "Sr3 Pr10 Al12 Si18 N36 O18",
"formula_reduced": "Sr3Pr10Al12Si18(N2O)18",
"formula_anonymous": "A3B10C12D18E18F36",
"energy": -788.82501983,
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"energy_uncorrected": -763.46301983,
"band_gap": 2.9111,
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"updated_at": "2021-11-28T01:34:23.893000Z",
"spacegroup": 8
},
{
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{
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{
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"structure_string": "Sr4 Re8 H32 C6 N12 O42\n1.0\n9.844026 17.389125 0.023732\n-0.009823 17.399954 3.918063\n9.860987 -0.004209 3.912294\nSr Re H C N O\n4 8 32 6 12 42\ndirect\n0.255627 0.735875 0.541729 Sr\n0.466479 0.541733 0.734147 Sr\n0.707362 0.785339 0.995375 Sr\n0.512956 0.995193 0.785083 Sr\n0.674848 0.276717 0.959519 Re\n0.087591 0.958436 0.277602 Re\n0.288112 0.164143 0.575830 Re\n0.972054 0.574367 0.165749 Re\n0.067150 0.747590 0.455181 Re\n0.732512 0.453596 0.744597 Re\n0.796351 0.518943 0.183059 Re\n0.502827 0.183940 0.518151 Re\n0.921125 0.014345 0.096544 H\n0.966854 0.099925 0.014908 H\n0.153421 0.282411 0.332199 H\n0.233827 0.331196 0.284810 H\n0.703348 0.180745 0.318358 H\n0.797824 0.319504 0.183335 H\n0.930207 0.453132 0.545402 H\n0.069672 0.546897 0.456069 H\n0.033608 0.726740 0.120671 H\n0.121956 0.117845 0.719635 H\n0.128246 0.133670 0.212749 H\n0.523061 0.216745 0.133432 H\n0.135932 0.716508 0.086662 H\n0.059766 0.087227 0.715187 H\n0.164462 0.190861 0.113449 H\n0.533932 0.113123 0.188248 H\n0.958471 0.778313 0.971067 H\n0.296832 0.967597 0.770948 H\n0.279708 0.957237 0.291564 H\n0.476428 0.288839 0.954550 H\n0.024167 0.784809 0.800510 H\n0.389787 0.801982 0.783085 H\n0.455072 0.854262 0.218652 H\n0.473190 0.220293 0.853396 H\n0.470759 0.659066 0.215721 H\n0.651288 0.217970 0.658085 H\n0.032596 0.599714 0.780775 H\n0.593278 0.776685 0.594774 H\n0.497363 0.660717 0.331251 H\n0.503481 0.337944 0.665315 H\n0.914270 0.745026 0.757786 H\n0.581534 0.758505 0.745602 H\n0.725067 0.275374 0.273822 C\n0.973745 0.526142 0.527510 C\n0.102101 0.739492 0.919860 C\n0.235806 0.922713 0.739936 C\n0.329066 0.012871 0.148582 C\n0.508968 0.150684 0.013039 C\n0.789262 0.145690 0.225310 N\n0.837713 0.228677 0.146018 N\n0.022875 0.411720 0.463138 N\n0.102985 0.462714 0.413505 N\n0.084714 0.732047 0.056724 N\n0.125786 0.057398 0.729906 N\n0.196377 0.121358 0.159635 N\n0.515433 0.167876 0.126467 N\n0.029284 0.761242 0.889828 N\n0.318058 0.891659 0.760470 N\n0.354776 0.937084 0.226879 N\n0.486601 0.224035 0.933053 N\n0.517450 0.448291 0.191404 O\n0.841613 0.189648 0.443919 O\n0.056417 0.409915 0.731985 O\n0.802116 0.731063 0.411318 O\n0.606509 0.377913 0.859525 O\n0.146024 0.867512 0.387132 O\n0.384262 0.101082 0.647692 O\n0.865752 0.648863 0.103237 O\n0.904488 0.097153 0.822603 O\n0.180946 0.814927 0.096579 O\n0.426816 0.075490 0.345336 O\n0.150990 0.344390 0.077001 O\n0.681518 0.172817 0.957499 O\n0.186779 0.956810 0.175827 O\n0.288256 0.066428 0.572918 O\n0.076267 0.567375 0.065428 O\n0.128332 0.728958 0.553687 O\n0.592561 0.550107 0.725067 O\n0.697800 0.659428 0.121293 O\n0.525872 0.118985 0.655911 O\n0.890647 0.963139 0.506495 O\n0.642724 0.503528 0.959133 O\n0.748831 0.607662 0.355270 O\n0.286850 0.358621 0.611760 O\n0.262162 0.568529 0.211457 O\n0.961827 0.209855 0.564743 O\n0.039958 0.291194 0.986442 O\n0.681174 0.990414 0.289330 O\n0.988893 0.726156 0.546089 O\n0.738821 0.546802 0.726489 O\n0.704869 0.510666 0.264725 O\n0.519370 0.267025 0.510553 O\n0.560498 0.439457 0.437820 O\n0.809427 0.690110 0.691607 O\n0.179537 0.731584 0.827428 O\n0.255675 0.832865 0.736165 O\n0.423249 0.988099 0.069922 O\n0.518057 0.072205 0.988336 O\n0.403453 0.725192 0.345773 O\n0.521540 0.349536 0.727035 O\n0.901165 0.728511 0.850207 O\n0.522383 0.848216 0.725516 O\n",
"nsites": 104,
"nelements": 6,
"elements": [
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"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Re-Sr",
"density": 3.453876150415731,
"density_atomic": 0.07768591790429942,
"volume": 1338.723964465692,
"volume_molar": 7.751907839228496,
"formula_full": "Sr4 Re8 H32 C6 N12 O42",
"formula_reduced": "Sr2Re4H16C3(N2O7)3",
"formula_anonymous": "A2B3C4D6E16F21",
"energy": -738.68916887,
"energy_per_atom": -7.102780469903847,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -705.50316887,
"band_gap": 3.2845000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.369000Z",
"spacegroup": 1
},
{
"id": "mp-745984",
"created_at": "2022-09-04T14:46:13.965752Z",
"structure_string": "Sr4 Re8 H32 C6 N12 O42\n1.0\n0.000000 9.900504 17.482810\n3.920362 0.000000 17.482810\n3.920362 9.900504 0.000000\nSr Re H C N O\n4 8 32 6 12 42\ndirect\n0.734705 0.257506 0.468361 Sr\n0.781639 0.710572 0.515295 Sr\n0.992494 0.515295 0.710572 Sr\n0.539428 0.468361 0.257506 Sr\n0.521128 0.793096 0.501567 Re\n0.162513 0.290106 0.972742 Re\n0.277258 0.675360 0.087487 Re\n0.748433 0.065791 0.728872 Re\n0.456904 0.728872 0.065791 Re\n0.959894 0.087487 0.675360 Re\n0.574640 0.972742 0.290106 Re\n0.184209 0.501567 0.793096 Re\n0.098916 0.966051 0.916197 H\n0.320667 0.795127 0.700177 H\n0.775663 0.961480 0.292549 H\n0.117406 0.121633 0.038378 H\n0.662611 0.496258 0.507684 H\n0.775848 0.032714 0.395976 H\n0.594684 0.037029 0.594271 H\n0.080943 0.066045 0.141122 H\n0.108878 0.538110 0.169057 H\n0.655729 0.475984 0.655316 H\n0.854024 0.454538 0.474152 H\n0.742316 0.916553 0.587389 H\n0.211622 0.527417 0.132594 H\n0.957451 0.279692 0.474337 H\n0.549823 0.065970 0.929333 H\n0.333803 0.231165 0.151084 H\n0.283949 0.151084 0.231165 H\n0.454873 0.929333 0.065970 H\n0.288520 0.474337 0.279692 H\n0.128367 0.132594 0.527417 H\n0.753742 0.587389 0.916553 H\n0.217286 0.474152 0.454538 H\n0.212971 0.655316 0.475984 H\n0.183955 0.169057 0.538110 H\n0.711890 0.141122 0.066045 H\n0.774016 0.594271 0.037029 H\n0.795462 0.395976 0.032714 H\n0.333447 0.507684 0.496258 H\n0.722583 0.038378 0.121633 H\n0.970308 0.292549 0.961480 H\n0.184030 0.700177 0.795127 H\n0.018835 0.916197 0.966051 H\n0.921912 0.236174 0.100425 C\n0.149575 0.508512 0.328088 C\n0.526605 0.973395 0.973395 C\n0.013826 0.328088 0.508512 C\n0.741488 0.100425 0.236174 C\n0.276605 0.723395 0.723395 C\n0.226782 0.838689 0.784584 N\n0.763547 0.027705 0.316220 N\n0.059348 0.122979 0.081486 N\n0.168514 0.513813 0.190652 N\n0.933780 0.357472 0.486453 N\n0.465416 0.100056 0.023218 N\n0.411311 0.023218 0.100056 N\n0.222295 0.486453 0.357472 N\n0.127021 0.190652 0.513813 N\n0.736187 0.081486 0.122979 N\n0.892528 0.316220 0.027705 N\n0.149944 0.784584 0.838689 N\n0.828872 0.259983 0.178046 O\n0.991990 0.679034 0.036071 O\n0.513974 0.701144 0.521357 O\n0.646579 0.868210 0.385714 O\n0.360075 0.286361 0.740125 O\n0.065739 0.289600 0.072368 O\n0.658746 0.698653 0.522865 O\n0.407108 0.060086 0.803993 O\n0.071926 0.429925 0.153748 O\n0.721655 0.406790 0.527576 O\n0.722424 0.906021 0.528345 O\n0.096252 0.905599 0.178074 O\n0.446007 0.521187 0.842892 O\n0.727135 0.130264 0.591254 O\n0.177632 0.677707 0.184261 O\n0.509875 0.636561 0.889925 O\n0.864286 0.150503 0.603421 O\n0.728643 0.986475 0.736026 O\n0.213929 0.957094 0.258010 O\n0.071954 0.516901 0.421128 O\n0.690151 0.809849 0.809849 O\n0.990017 0.421128 0.516901 O\n0.570966 0.258010 0.957094 O\n0.548856 0.736026 0.986475 O\n0.381790 0.603421 0.150503 O\n0.963639 0.889925 0.636561 O\n0.960400 0.184261 0.677707 O\n0.551347 0.591254 0.130264 O\n0.189914 0.842892 0.521187 O\n0.820075 0.178074 0.905599 O\n0.843210 0.528345 0.906021 O\n0.343979 0.527576 0.406790 O\n0.344401 0.153748 0.429925 O\n0.728813 0.803993 0.060086 O\n0.119736 0.522865 0.698653 O\n0.572293 0.072368 0.289600 O\n0.613439 0.740125 0.286361 O\n0.099497 0.385714 0.868210 O\n0.263525 0.521357 0.701144 O\n0.292906 0.036071 0.679034 O\n0.733099 0.178046 0.259983 O\n0.440151 0.559849 0.559849 O\n",
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"elements": [
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],
"chemical_system": "C-H-N-O-Re-Sr",
"density": 3.407007505780858,
"density_atomic": 0.07663173022621714,
"volume": 1357.140178004485,
"volume_molar": 7.858547291340832,
"formula_full": "Sr4 Re8 H32 C6 N12 O42",
"formula_reduced": "Sr2Re4H16C3(N2O7)3",
"formula_anonymous": "A2B3C4D6E16F21",
"energy": -738.9951773500001,
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"band_gap": 3.2433000000000005,
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"updated_at": "2021-11-28T01:37:25.296000Z",
"spacegroup": 43
}
]
}