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"elements": [
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"updated_at": "2021-11-28T01:35:00.738000Z",
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{
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{
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"created_at": "2022-09-04T14:39:58.391942Z",
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H\n0.059108 0.527533 0.736615 H\n0.559108 0.527533 0.763385 H\n0.059108 0.972467 0.236615 H\n0.440892 0.027533 0.736615 H\n0.940892 0.472467 0.263385 H\n0.450087 0.474531 0.150600 H\n0.950087 0.025469 0.849400 H\n0.549913 0.974530 0.349400 H\n0.049913 0.525470 0.650600 H\n0.549913 0.525470 0.849400 H\n0.049913 0.974530 0.150600 H\n0.450087 0.025469 0.650600 H\n0.950087 0.474531 0.349400 H\n0.552151 0.104803 0.133598 H\n0.052151 0.395197 0.866402 H\n0.447849 0.604803 0.366402 H\n0.947849 0.895197 0.633598 H\n0.447849 0.895197 0.866402 H\n0.947849 0.604803 0.133598 H\n0.552151 0.395197 0.633598 H\n0.052151 0.104803 0.366402 H\n0.524184 0.211331 0.120002 H\n0.024184 0.288669 0.879998 H\n0.475816 0.711331 0.379998 H\n0.975816 0.788669 0.620002 H\n0.475816 0.788669 0.879998 H\n0.975816 0.711331 0.120002 H\n0.524184 0.288669 0.620002 H\n0.024184 0.211331 0.379998 H\n0.737659 0.061681 0.162307 H\n0.237659 0.438319 0.837693 H\n0.262341 0.561681 0.337693 H\n0.762341 0.938319 0.662307 H\n0.262341 0.938319 0.837693 H\n0.762341 0.561681 0.162307 H\n0.737659 0.438319 0.662307 H\n0.237659 0.061681 0.337693 H\n0.854446 0.135109 0.171553 H\n0.354446 0.364891 0.828447 H\n0.145554 0.635109 0.328447 H\n0.645554 0.864891 0.671553 H\n0.145554 0.864891 0.828447 H\n0.645554 0.635109 0.171553 H\n0.854446 0.364891 0.671553 H\n0.354446 0.135109 0.328447 H\n0.842743 0.398262 0.493035 H\n0.342743 0.101738 0.506965 H\n0.157257 0.898262 0.006965 H\n0.657257 0.601738 0.993035 H\n0.157257 0.601738 0.506965 H\n0.657257 0.898262 0.493035 H\n0.842743 0.101738 0.993035 H\n0.342743 0.398262 0.006965 H\n0.830703 0.289750 0.487617 H\n0.330703 0.210250 0.512383 H\n0.169297 0.789750 0.012383 H\n0.669297 0.710250 0.987617 H\n0.169297 0.710250 0.512383 H\n0.669297 0.789750 0.487617 H\n0.830703 0.210250 0.987617 H\n0.330703 0.289750 0.012383 H\n0.672796 0.480950 0.470728 H\n0.172796 0.019050 0.529272 H\n0.327204 0.980950 0.029272 H\n0.827204 0.519050 0.970728 H\n0.327204 0.519050 0.529272 H\n0.827204 0.980950 0.470728 H\n0.672796 0.019050 0.970728 H\n0.172796 0.480950 0.029272 H\n0.545784 0.431784 0.442819 H\n0.045784 0.068216 0.557181 H\n0.454216 0.931784 0.057181 H\n0.954216 0.568216 0.942819 H\n0.454216 0.568216 0.557181 H\n0.954216 0.931784 0.442819 H\n0.545784 0.068216 0.942819 H\n0.045784 0.431784 0.057181 H\n0.561084 0.393300 0.198130 C\n0.061084 0.106700 0.801870 C\n0.438916 0.893300 0.301870 C\n0.938916 0.606700 0.698130 C\n0.438916 0.606700 0.801870 C\n0.938916 0.893300 0.198130 C\n0.561084 0.106700 0.698130 C\n0.061084 0.393300 0.301870 C\n0.692616 0.181240 0.145257 C\n0.192616 0.318760 0.854743 C\n0.307384 0.681240 0.354743 C\n0.807384 0.818760 0.645257 C\n0.307384 0.818760 0.854743 C\n0.807384 0.681240 0.145257 C\n0.692616 0.318760 0.645257 C\n0.192616 0.181240 0.354743 C\n0.681125 0.353141 0.464474 C\n0.181125 0.146859 0.535526 C\n0.318875 0.853141 0.035526 C\n0.818875 0.646859 0.964474 C\n0.318875 0.646859 0.535526 C\n0.818875 0.853141 0.464474 C\n0.681125 0.146859 0.964474 C\n0.181125 0.353141 0.035526 C\n0.615302 0.357129 0.121494 S\n0.115302 0.142871 0.878506 S\n0.384698 0.857129 0.378506 S\n0.884698 0.642871 0.621494 S\n0.384698 0.642871 0.878506 S\n0.884698 0.857129 0.121494 S\n0.615302 0.142871 0.621494 S\n0.115302 0.357129 0.378506 S\n0.754157 0.283604 0.144862 S\n0.254157 0.216396 0.855138 S\n0.245843 0.783604 0.355138 S\n0.745843 0.716396 0.644862 S\n0.245843 0.716396 0.855138 S\n0.745843 0.783604 0.144862 S\n0.754157 0.216396 0.644862 S\n0.254157 0.283604 0.355138 S\n0.593898 0.267287 0.445922 S\n0.093898 0.232713 0.554078 S\n0.406102 0.767287 0.054078 S\n0.906102 0.732713 0.945922 S\n0.406102 0.732713 0.554078 S\n0.906102 0.767287 0.445922 S\n0.593898 0.232713 0.945922 S\n0.093898 0.267287 0.054078 S\n0.599608 0.366336 0.254775 N\n0.099608 0.133664 0.745225 N\n0.400392 0.866336 0.245225 N\n0.900392 0.633664 0.754775 N\n0.400392 0.633664 0.745225 N\n0.900392 0.866336 0.254775 N\n0.599608 0.133664 0.754775 N\n0.099608 0.366336 0.245225 N\n0.478024 0.450538 0.194112 N\n0.978024 0.049462 0.805888 N\n0.521976 0.950538 0.305888 N\n0.021976 0.549462 0.694112 N\n0.521976 0.549462 0.805888 N\n0.021976 0.950538 0.194112 N\n0.478024 0.049462 0.694112 N\n0.978024 0.450538 0.305888 N\n0.582235 0.165142 0.130747 N\n0.082235 0.334858 0.869253 N\n0.417765 0.665142 0.369253 N\n0.917765 0.834858 0.630747 N\n0.417765 0.834858 0.869253 N\n0.917765 0.665142 0.130747 N\n0.582235 0.334858 0.630747 N\n0.082235 0.165142 0.369253 N\n0.768825 0.121913 0.159717 N\n0.268825 0.378087 0.840283 N\n0.231175 0.621913 0.340283 N\n0.731175 0.878087 0.659717 N\n0.231175 0.878087 0.840283 N\n0.731175 0.621913 0.159717 N\n0.768825 0.378087 0.659717 N\n0.268825 0.121913 0.340283 N\n0.792723 0.346966 0.483463 N\n0.292723 0.153034 0.516537 N\n0.207277 0.846966 0.016537 N\n0.707277 0.653034 0.983463 N\n0.207277 0.653034 0.516537 N\n0.707277 0.846966 0.483463 N\n0.792723 0.153034 0.983463 N\n0.292723 0.346966 0.016537 N\n0.628364 0.426886 0.462186 N\n0.128364 0.073114 0.537814 N\n0.371636 0.926886 0.037814 N\n0.871636 0.573114 0.962186 N\n0.371636 0.573114 0.537814 N\n0.871636 0.926886 0.462186 N\n0.628364 0.073114 0.962186 N\n0.128364 0.426886 0.037814 N\n0.549466 0.168641 0.304069 Cl\n0.049466 0.331359 0.695931 Cl\n0.450534 0.668641 0.195931 Cl\n0.950534 0.831359 0.804069 Cl\n0.450534 0.831359 0.695931 Cl\n0.950534 0.668641 0.304069 Cl\n0.549466 0.331359 0.804069 Cl\n0.049466 0.168641 0.195931 Cl\n0.814860 0.256908 0.330966 Cl\n0.314860 0.243092 0.669034 Cl\n0.185140 0.756908 0.169034 Cl\n0.685140 0.743092 0.830966 Cl\n0.185140 0.743092 0.669034 Cl\n0.685140 0.756908 0.330966 Cl\n0.814860 0.243092 0.830966 Cl\n0.314860 0.256908 0.169034 Cl\n0.840622 0.144153 0.469894 Cl\n0.340622 0.355847 0.530106 Cl\n0.159378 0.644153 0.030106 Cl\n0.659378 0.855847 0.969894 Cl\n0.159378 0.855847 0.530106 Cl\n0.659378 0.644153 0.469894 Cl\n0.840622 0.355847 0.969894 Cl\n0.340622 0.144153 0.030106 Cl\n0.786598 0.049795 0.326789 Cl\n0.286598 0.450205 0.673211 Cl\n0.213402 0.549795 0.173211 Cl\n0.713402 0.950205 0.826789 Cl\n0.213402 0.950205 0.673211 Cl\n0.713402 0.549795 0.326789 Cl\n0.786598 0.450205 0.826789 Cl\n0.286598 0.049795 0.173211 Cl\n0.574643 0.060641 0.442776 Cl\n0.074643 0.439359 0.557224 Cl\n0.425357 0.560641 0.057224 Cl\n0.925357 0.939359 0.942776 Cl\n0.425357 0.939359 0.557224 Cl\n0.925357 0.560641 0.442776 Cl\n0.574643 0.439359 0.942776 Cl\n0.074643 0.060641 0.057224 Cl\n0.904076 0.463698 0.149841 Cl\n0.404076 0.036302 0.850159 Cl\n0.095924 0.963698 0.350159 Cl\n0.595924 0.536302 0.649841 Cl\n0.095924 0.536302 0.850159 Cl\n0.595924 0.963698 0.149841 Cl\n0.904076 0.036302 0.649841 Cl\n0.404076 0.463698 0.350159 Cl\n",
"nsites": 248,
"nelements": 6,
"elements": [
"Re",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Re-S",
"density": 2.2203171893955416,
"density_atomic": 0.06607861456164282,
"volume": 3753.105322277119,
"volume_molar": 9.113600216878217,
"formula_full": "Re8 H96 C24 S24 N48 Cl48",
"formula_reduced": "ReH12C3S3(NCl)6",
"formula_anonymous": "AB3C3D6E6F12",
"energy": -1383.39971652,
"energy_per_atom": -5.578224663387097,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1324.52771652,
"band_gap": 1.0428,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0001263,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.828000Z",
"spacegroup": 61
},
{
"id": "mp-1202559",
"created_at": "2022-09-04T14:39:11.243340Z",
"structure_string": "Ga12 P16 H112 C28 N14 O64 F2\n1.0\n11.112588 -0.038190 -1.896594\n-4.094369 10.568235 -2.115874\n-0.017021 0.025156 21.657800\nGa P H C N O F\n12 16 112 28 14 64 2\ndirect\n0.661346 0.578919 0.073317 Ga\n0.338654 0.421081 0.926683 Ga\n0.327861 0.927465 0.425095 Ga\n0.672139 0.072535 0.574905 Ga\n0.163569 0.916368 0.255709 Ga\n0.836431 0.083632 0.744291 Ga\n0.490598 0.154700 0.326924 Ga\n0.509402 0.845300 0.673076 Ga\n0.535155 0.687642 0.829214 Ga\n0.464845 0.312358 0.170786 Ga\n0.851630 0.573721 0.256079 Ga\n0.148370 0.426279 0.743921 Ga\n0.247492 0.138534 0.378703 P\n0.752508 0.861466 0.621297 P\n0.729281 0.360800 0.122439 P\n0.270719 0.639200 0.877561 P\n0.851739 0.803854 0.193598 P\n0.148261 0.196146 0.806402 P\n0.392458 0.557443 0.682567 P\n0.607542 0.442557 0.317433 P\n0.624989 0.526060 0.921415 P\n0.375011 0.473940 0.078585 P\n0.621486 0.020073 0.423787 P\n0.378514 0.979927 0.576213 P\n0.147182 0.682438 0.311621 P\n0.852818 0.317562 0.688379 P\n0.371504 0.039168 0.178213 P\n0.628496 0.960832 0.821787 P\n0.254635 0.163446 0.558160 H\n0.745365 0.836554 0.441840 H\n0.216935 0.233447 0.497903 H\n0.783065 0.766553 0.502097 H\n0.291122 0.322669 0.575467 H\n0.708878 0.677331 0.424533 H\n0.257395 0.661386 0.058527 H\n0.742605 0.338614 0.941473 H\n0.224410 0.729893 0.997321 H\n0.775590 0.270107 0.002679 H\n0.291342 0.821355 0.074684 H\n0.708658 0.178645 0.925316 H\n0.564818 0.994179 0.121594 H\n0.435182 0.005821 0.878406 H\n0.706566 0.969899 0.145899 H\n0.293434 0.030101 0.854101 H\n0.705645 0.093524 0.111777 H\n0.294355 0.906476 0.888223 H\n0.414655 0.481970 0.383272 H\n0.585345 0.518030 0.616728 H\n0.273332 0.387257 0.395293 H\n0.726668 0.612743 0.604707 H\n0.279673 0.515865 0.363572 H\n0.720327 0.484135 0.636428 H\n0.832474 0.990703 0.275967 H\n0.167526 0.009297 0.724033 H\n0.966138 0.080510 0.335728 H\n0.033862 0.919490 0.664272 H\n0.818964 0.034513 0.353792 H\n0.181036 0.965487 0.646208 H\n0.467654 0.357653 0.666772 H\n0.532346 0.642347 0.333228 H\n0.594784 0.310898 0.683392 H\n0.405216 0.689102 0.316608 H\n0.439891 0.201782 0.658857 H\n0.560109 0.798218 0.341143 H\n0.148418 0.511598 0.214503 H\n0.851583 0.488402 0.785497 H\n0.180867 0.459080 0.143080 H\n0.819133 0.540920 0.856920 H\n0.026393 0.415413 0.150587 H\n0.973607 0.584587 0.849413 H\n0.029792 0.118803 0.536407 H\n0.970208 0.881197 0.463593 H\n0.107580 0.224340 0.614097 H\n0.892420 0.775660 0.385903 H\n0.947058 0.296140 0.554959 H\n0.052942 0.703860 0.445041 H\n0.104605 0.408293 0.566620 H\n0.895395 0.591707 0.433380 H\n0.022280 0.299303 0.489173 H\n0.977720 0.700697 0.510827 H\n0.103078 0.718048 0.109459 H\n0.896922 0.281952 0.890541 H\n0.033483 0.609786 0.031743 H\n0.966517 0.390214 0.968257 H\n0.940515 0.779897 0.046883 H\n0.059485 0.220103 0.953117 H\n0.019783 0.787137 0.982467 H\n0.980217 0.212863 0.017533 H\n0.095385 0.897612 0.059908 H\n0.904615 0.102388 0.940092 H\n0.566208 0.943683 0.011640 H\n0.433792 0.056317 0.988360 H\n0.579492 0.819190 0.046393 H\n0.420508 0.180810 0.953607 H\n0.733808 0.886841 0.972050 H\n0.266192 0.113159 0.027950 H\n0.816536 0.030036 0.033050 H\n0.183464 0.969964 0.966950 H\n0.810785 0.882979 0.050011 H\n0.189215 0.117021 0.949989 H\n0.427670 0.657685 0.464477 H\n0.572330 0.342315 0.535523 H\n0.412284 0.523604 0.496386 H\n0.587716 0.476396 0.503614 H\n0.266923 0.649986 0.526116 H\n0.733077 0.350014 0.473884 H\n0.175655 0.586151 0.444560 H\n0.824345 0.413849 0.555440 H\n0.187178 0.483440 0.495435 H\n0.812822 0.516560 0.504565 H\n0.747576 0.156787 0.286183 H\n0.252424 0.843213 0.713817 H\n0.897928 0.198669 0.264716 H\n0.102072 0.801331 0.735284 H\n0.897434 0.377911 0.348623 H\n0.102566 0.622089 0.651377 H\n0.855193 0.277526 0.400526 H\n0.144807 0.722474 0.599474 H\n0.010453 0.314218 0.382540 H\n0.989547 0.685782 0.617460 H\n0.558449 0.405060 0.781309 H\n0.441551 0.594940 0.218691 H\n0.394998 0.300146 0.757865 H\n0.605002 0.699854 0.242136 H\n0.513137 0.216368 0.831696 H\n0.486863 0.783632 0.168304 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"nsites": 252,
"nelements": 6,
"elements": [
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"H",
"C",
"Se",
"N",
"O"
],
"chemical_system": "C-H-N-O-Se-Zn",
"density": 2.406965573389977,
"density_atomic": 0.08523880464661832,
"volume": 2956.3999758647205,
"volume_molar": 7.0650225386976,
"formula_full": "Zn12 H96 C16 Se20 N48 O60",
"formula_reduced": "Zn3H24C4Se5(N4O5)3",
"formula_anonymous": "A3B4C5D12E15F24",
"energy": -1467.51824908,
"energy_per_atom": -5.823485115396825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1408.97024908,
"band_gap": 4.199,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.524000Z",
"spacegroup": 57
},
{
"id": "mp-1202468",
"created_at": "2022-09-04T14:42:23.678909Z",
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"formula_full": "U4 P8 H144 C48 Br8 N24 O16",
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},
{
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"updated_at": "2021-11-28T01:34:28.317000Z",
"spacegroup": 14
},
{
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"nsites": 252,
"nelements": 2,
"elements": [
"Zn",
"Ru"
],
"chemical_system": "Ru-Zn",
"density": 7.733105527542855,
"density_atomic": 0.06605331252466642,
"volume": 3815.100111836104,
"volume_molar": 9.117091224987604,
"formula_full": "Zn216 Ru36",
"formula_reduced": "Zn6Ru",
"formula_anonymous": "AB6",
"energy": -642.24384941,
"energy_per_atom": -2.5485867040079366,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -642.24384941,
"band_gap": 0.0111000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0319146,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.523000Z",
"spacegroup": 213
},
{
"id": "mp-1198351",
"created_at": "2022-09-04T14:43:39.002155Z",
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},
{
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"updated_at": "2021-11-28T01:35:15.968000Z",
"spacegroup": 60
}
]
}