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{
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"updated_at": "2021-11-28T01:35:24.548000Z",
"spacegroup": 155
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{
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"formula_reduced": "YB3(H9N)2",
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},
{
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"created_at": "2022-09-04T14:39:34.708472Z",
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"elements": [
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"density": 5.329960806493124,
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"updated_at": "2021-11-28T01:34:43.545000Z",
"spacegroup": 1
},
{
"id": "mp-1099665",
"created_at": "2022-09-04T14:47:15.391283Z",
"structure_string": "Sr16 Ca16 Fe8 Co24 O80\n1.0\n-0.013638 -0.005172 10.787133\n11.237521 -0.001924 -0.014183\n-5.614441 15.635666 -5.393327\nSr Ca Fe Co O\n16 16 8 24 80\ndirect\n0.303999 0.565973 0.609251 Sr\n0.806617 0.062190 0.608888 Sr\n0.809732 0.560078 0.610428 Sr\n0.192884 0.438961 0.382358 Sr\n0.202186 0.437762 0.895715 Sr\n0.693802 0.431396 0.383554 Sr\n0.695601 0.931988 0.382200 Sr\n0.699304 0.941896 0.893604 Sr\n0.054164 0.293968 0.609983 Sr\n0.061951 0.797540 0.609406 Sr\n0.558578 0.296571 0.610767 Sr\n0.554529 0.798752 0.610311 Sr\n0.444332 0.202194 0.383456 Sr\n0.452848 0.205745 0.893166 Sr\n0.940964 0.199051 0.384489 Sr\n0.945510 0.202120 0.894203 Sr\n0.301277 0.067711 0.107225 Ca\n0.303524 0.065401 0.607247 Ca\n0.309335 0.565541 0.111336 Ca\n0.804986 0.069837 0.109016 Ca\n0.803482 0.566582 0.111072 Ca\n0.192884 0.928852 0.387881 Ca\n0.196014 0.932118 0.897136 Ca\n0.696380 0.433198 0.898035 Ca\n0.054757 0.289115 0.108402 Ca\n0.056350 0.792498 0.109859 Ca\n0.551891 0.296004 0.107525 Ca\n0.552502 0.788892 0.107608 Ca\n0.440047 0.702430 0.385825 Ca\n0.443010 0.712848 0.895691 Ca\n0.951609 0.705421 0.387519 Ca\n0.950196 0.715654 0.897408 Ca\n0.115103 0.090855 0.756746 Fe\n0.109227 0.596140 0.754427 Fe\n0.609715 0.593487 0.755999 Fe\n0.360561 0.411331 0.752472 Fe\n0.352234 0.904253 0.246435 Fe\n0.358944 0.910868 0.754844 Fe\n0.857818 0.415354 0.759148 Fe\n0.861437 0.907467 0.751627 Fe\n0.009206 0.001924 0.006344 Co\n0.003940 0.997338 0.496049 Co\n0.005660 0.499950 0.004595 Co\n0.001477 0.498702 0.495936 Co\n0.508941 0.004140 0.006134 Co\n0.499242 0.994547 0.492391 Co\n0.508389 0.503099 0.004037 Co\n0.504972 0.501599 0.501051 Co\n0.256745 0.251258 0.004138 Co\n0.251965 0.247684 0.496940 Co\n0.259665 0.752420 0.007217 Co\n0.254716 0.750751 0.497561 Co\n0.761105 0.258299 0.013645 Co\n0.751731 0.247362 0.498443 Co\n0.758376 0.751303 0.002592 Co\n0.753036 0.745477 0.495328 Co\n0.106561 0.089372 0.247002 Co\n0.105588 0.595417 0.243347 Co\n0.604785 0.087672 0.241750 Co\n0.605222 0.098134 0.748501 Co\n0.608369 0.593287 0.246993 Co\n0.353410 0.406819 0.242199 Co\n0.856402 0.409615 0.246589 Co\n0.859372 0.899580 0.243245 Co\n0.119093 0.111102 0.489349 O\n0.128640 0.119858 0.994510 O\n0.118865 0.624284 0.484088 O\n0.131057 0.632482 0.992297 O\n0.617031 0.113848 0.490501 O\n0.629755 0.132847 0.998187 O\n0.615259 0.612050 0.487341 O\n0.631495 0.629560 0.991087 O\n0.132634 0.388441 0.017070 O\n0.135909 0.368644 0.503864 O\n0.137197 0.883322 0.018816 O\n0.140007 0.878708 0.504718 O\n0.640735 0.387915 0.017839 O\n0.631825 0.370498 0.504346 O\n0.631545 0.888259 0.016919 O\n0.634968 0.864268 0.501417 O\n0.362935 0.123016 0.487400 O\n0.378429 0.110144 0.994701 O\n0.370762 0.624352 0.484674 O\n0.381486 0.621821 0.992093 O\n0.869114 0.120665 0.490850 O\n0.877716 0.119747 0.998200 O\n0.869497 0.625887 0.488397 O\n0.882302 0.611940 0.990629 O\n0.388034 0.385103 0.018244 O\n0.385013 0.387069 0.503618 O\n0.381804 0.877004 0.016474 O\n0.384041 0.885660 0.504022 O\n0.883094 0.382006 0.016966 O\n0.880410 0.377229 0.505430 O\n0.885071 0.877286 0.015585 O\n0.890235 0.882386 0.503053 O\n0.095369 0.105015 0.145582 O\n0.096298 0.092490 0.645798 O\n0.086863 0.603819 0.137619 O\n0.080025 0.594375 0.642218 O\n0.586876 0.107619 0.140108 O\n0.578892 0.089442 0.639026 O\n0.589872 0.606951 0.143136 O\n0.581517 0.591027 0.642251 O\n0.432415 0.400086 0.347708 O\n0.449401 0.402549 0.860937 O\n0.440545 0.898048 0.357186 O\n0.448750 0.902267 0.864674 O\n0.932045 0.404945 0.353426 O\n0.948185 0.402633 0.865843 O\n0.941542 0.898792 0.352527 O\n0.951781 0.897749 0.860615 O\n0.332045 0.290802 0.136683 O\n0.333744 0.292682 0.641275 O\n0.339787 0.780265 0.141372 O\n0.332777 0.795903 0.644975 O\n0.846454 0.290083 0.145245 O\n0.832105 0.300351 0.648207 O\n0.842937 0.783324 0.139037 O\n0.831312 0.795501 0.639091 O\n0.184485 0.200649 0.354739 O\n0.195069 0.206033 0.868384 O\n0.192446 0.706103 0.348860 O\n0.204497 0.714728 0.861390 O\n0.681776 0.192490 0.350572 O\n0.683655 0.210616 0.853985 O\n0.697162 0.696925 0.355813 O\n0.707675 0.711544 0.862892 O\n0.422234 0.055922 0.238648 O\n0.422447 0.065087 0.745687 O\n0.427306 0.568916 0.247579 O\n0.431308 0.574804 0.758770 O\n0.924153 0.057063 0.239234 O\n0.935180 0.064741 0.751882 O\n0.926711 0.570037 0.247309 O\n0.932986 0.574501 0.761883 O\n0.172780 0.434391 0.237760 O\n0.182408 0.438113 0.753033 O\n0.173625 0.927376 0.248051 O\n0.182556 0.933907 0.761607 O\n0.673087 0.430574 0.238743 O\n0.678371 0.436521 0.761136 O\n0.677764 0.928526 0.237619 O\n0.685663 0.942521 0.752906 O\n",
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],
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"formula_full": "Sr16 Ca16 Fe8 Co24 O80",
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},
{
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{
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{
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{
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -895.96057341,
"band_gap": 2.3434,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.9988433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.555000Z",
"spacegroup": 135
},
{
"id": "mp-1204081",
"created_at": "2022-09-04T14:47:40.971572Z",
"structure_string": "Cu12 Mo4 H96 C32 S12 I12 N8 O4\n1.0\n0.000000 10.014011 0.000000\n-0.122970 0.000000 15.095175\n18.611078 0.000000 -3.982769\nCu Mo H C S I N O\n12 4 96 32 12 12 8 4\ndirect\n0.694162 0.943058 0.284944 Cu\n0.194162 0.556942 0.715056 Cu\n0.305838 0.056942 0.715056 Cu\n0.805838 0.443058 0.284944 Cu\n0.673626 0.778489 0.116522 Cu\n0.173626 0.721511 0.883478 Cu\n0.326374 0.221511 0.883478 Cu\n0.826374 0.278489 0.116522 Cu\n0.691656 0.701535 0.283996 Cu\n0.191656 0.798465 0.716004 Cu\n0.308344 0.298465 0.716004 Cu\n0.808344 0.201535 0.283996 Cu\n0.851626 0.805243 0.223335 Mo\n0.351626 0.694757 0.776665 Mo\n0.148374 0.194757 0.776665 Mo\n0.648374 0.305243 0.223335 Mo\n0.069845 0.986499 0.134412 H\n0.569845 0.513501 0.865588 H\n0.930155 0.013501 0.865588 H\n0.430155 0.486499 0.134412 H\n0.198876 0.902422 0.125623 H\n0.698876 0.597578 0.874377 H\n0.801124 0.097578 0.874377 H\n0.301124 0.402422 0.125623 H\n0.186676 0.991025 0.206163 H\n0.686676 0.508975 0.793837 H\n0.813324 0.008975 0.793837 H\n0.313324 0.491025 0.206163 H\n0.469441 0.055733 0.101719 H\n0.969441 0.444267 0.898281 H\n0.530559 0.944267 0.898281 H\n0.030559 0.555733 0.101719 H\n0.425634 0.028384 0.185826 H\n0.925634 0.471616 0.814174 H\n0.574366 0.971616 0.814174 H\n0.074366 0.528384 0.185826 H\n0.426154 0.940457 0.104412 H\n0.926154 0.559543 0.895588 H\n0.573846 0.059543 0.895588 H\n0.073846 0.440457 0.104412 H\n0.302317 0.060443 0.011988 H\n0.802317 0.439557 0.988012 H\n0.697683 0.939557 0.988012 H\n0.197683 0.560443 0.011988 H\n0.267356 0.943370 0.012793 H\n0.767356 0.556630 0.987207 H\n0.732644 0.056630 0.987207 H\n0.232644 0.443370 0.012793 H\n0.134478 0.025390 0.024827 H\n0.634478 0.474610 0.975173 H\n0.865522 0.974610 0.975173 H\n0.365522 0.525390 0.024827 H\n0.297285 0.173734 0.122270 H\n0.797285 0.326266 0.877730 H\n0.702715 0.826266 0.877730 H\n0.202715 0.673734 0.122270 H\n0.130610 0.144959 0.145851 H\n0.630610 0.355041 0.854149 H\n0.869390 0.855041 0.854149 H\n0.369390 0.644959 0.145851 H\n0.268473 0.140437 0.205789 H\n0.768473 0.359563 0.794211 H\n0.731527 0.859563 0.794211 H\n0.231527 0.640437 0.205789 H\n0.220213 0.800990 0.520324 H\n0.720213 0.699010 0.479676 H\n0.779787 0.199010 0.479676 H\n0.279787 0.300990 0.520324 H\n0.107448 0.776204 0.445083 H\n0.607448 0.723796 0.554917 H\n0.892552 0.223796 0.554917 H\n0.392552 0.276204 0.445083 H\n0.266540 0.719866 0.439401 H\n0.766540 0.780134 0.560599 H\n0.733460 0.280134 0.560599 H\n0.233460 0.219866 0.439401 H\n0.220192 0.956687 0.524041 H\n0.720192 0.543313 0.475959 H\n0.779808 0.043313 0.475959 H\n0.279808 0.456687 0.524041 H\n0.263804 0.999930 0.445769 H\n0.763804 0.500070 0.554231 H\n0.736196 0.000070 0.554231 H\n0.236196 0.499930 0.445769 H\n0.106057 0.944456 0.449386 H\n0.606057 0.555544 0.550614 H\n0.893943 0.055544 0.550614 H\n0.393943 0.444456 0.449386 H\n0.149278 0.834771 0.338497 H\n0.649278 0.665229 0.661503 H\n0.850722 0.165229 0.661503 H\n0.350722 0.334771 0.338497 H\n0.304323 0.892612 0.331191 H\n0.804323 0.607388 0.668809 H\n0.695677 0.107388 0.668809 H\n0.195677 0.392612 0.331191 H\n0.304476 0.772946 0.328785 H\n0.804476 0.727054 0.671215 H\n0.695524 0.227054 0.671215 H\n0.195524 0.272946 0.328785 H\n0.434644 0.876498 0.506377 H\n0.934644 0.623502 0.493623 H\n0.565356 0.123502 0.493623 H\n0.065356 0.376498 0.506377 H\n0.465306 0.795477 0.422562 H\n0.965306 0.704523 0.577438 H\n0.534694 0.204523 0.577438 H\n0.034694 0.295477 0.422562 H\n0.465274 0.915105 0.424322 H\n0.965274 0.584895 0.575678 H\n0.534726 0.084895 0.575678 H\n0.034726 0.415105 0.424322 H\n0.173559 0.973528 0.147778 C\n0.673559 0.526472 0.852222 C\n0.826441 0.026472 0.852222 C\n0.326441 0.473528 0.147778 C\n0.407152 0.012482 0.127690 C\n0.907152 0.487518 0.872310 C\n0.592848 0.987518 0.872310 C\n0.092848 0.512482 0.127690 C\n0.240150 0.014264 0.035007 C\n0.740150 0.485736 0.964993 C\n0.759850 0.985736 0.964993 C\n0.259850 0.514264 0.035007 C\n0.237591 0.130616 0.149495 C\n0.737591 0.369384 0.850505 C\n0.762409 0.869384 0.850505 C\n0.262409 0.630616 0.149495 C\n0.212514 0.782925 0.461571 C\n0.712514 0.717075 0.538429 C\n0.787486 0.217075 0.538429 C\n0.287486 0.282925 0.461571 C\n0.211304 0.946425 0.465503 C\n0.711304 0.553575 0.534497 C\n0.788696 0.053575 0.534497 C\n0.288696 0.446425 0.465503 C\n0.256034 0.837939 0.351377 C\n0.756034 0.662061 0.648623 C\n0.743966 0.162061 0.648623 C\n0.243966 0.337939 0.351377 C\n0.421577 0.861436 0.447768 C\n0.921577 0.638564 0.552232 C\n0.578423 0.138564 0.552232 C\n0.078423 0.361436 0.447768 C\n0.774568 0.837063 0.340914 S\n0.274568 0.662937 0.659086 S\n0.225432 0.162937 0.659086 S\n0.725432 0.337063 0.340914 S\n0.759753 0.913622 0.169222 S\n0.259753 0.586378 0.830778 S\n0.240247 0.086378 0.830778 S\n0.740247 0.413622 0.169222 S\n0.754213 0.669365 0.167780 S\n0.254213 0.830635 0.832220 S\n0.245787 0.330635 0.832220 S\n0.745787 0.169365 0.167780 S\n0.526703 0.063243 0.337035 I\n0.026703 0.436757 0.662965 I\n0.473297 0.936757 0.662965 I\n0.973297 0.563243 0.337035 I\n0.514813 0.755284 0.013711 I\n0.014813 0.744716 0.986289 I\n0.485187 0.244716 0.986289 I\n0.985187 0.255284 0.013711 I\n0.532139 0.607295 0.338617 I\n0.032139 0.892705 0.661383 I\n0.467861 0.392705 0.661383 I\n0.967861 0.107295 0.338617 I\n0.263543 0.032893 0.114757 N\n0.763543 0.467107 0.885243 N\n0.736457 0.967107 0.885243 N\n0.236457 0.532893 0.114757 N\n0.274632 0.857250 0.431541 N\n0.774632 0.642750 0.568459 N\n0.725368 0.142750 0.568459 N\n0.225368 0.357250 0.431541 N\n0.025071 0.802409 0.218148 O\n0.525071 0.697591 0.781852 O\n0.974929 0.197591 0.781852 O\n0.474929 0.302409 0.218148 O\n",
"nsites": 180,
"nelements": 8,
"elements": [
"Cu",
"Mo",
"H",
"C",
"S",
"I",
"N",
"O"
],
"chemical_system": "C-Cu-H-I-Mo-N-O-S",
"density": 2.194279535358995,
"density_atomic": 0.06409328483228244,
"volume": 2808.406535427527,
"volume_molar": 9.395899704249164,
"formula_full": "Cu12 Mo4 H96 C32 S12 I12 N8 O4",
"formula_reduced": "Cu3MoH24C8S3I3N2O",
"formula_anonymous": "ABC2D3E3F3G8H24",
"energy": -924.88248192,
"energy_per_atom": -5.138236010666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -895.8544819200001,
"band_gap": 1.9705,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.14e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.626000Z",
"spacegroup": 14
}
]
}