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{
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{
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},
{
"id": "mp-1246299",
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"structure_string": "Ba2 Fe1 N2\n1.0\n0.000000 -4.136892 0.000000\n-4.144402 0.000000 0.000000\n2.072201 2.068446 -6.411779\nBa Fe N\n2 1 2\ndirect\n0.862203 0.862203 0.224406 Ba\n0.137797 0.137797 0.775594 Ba\n0.500000 0.500000 0.500000 Fe\n0.367339 0.367339 0.234677 N\n0.632661 0.632661 0.765323 N\n",
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},
{
"id": "mp-1192992",
"created_at": "2022-09-04T14:43:52.540740Z",
"structure_string": "In2 H8 C2 Se2 O14\n1.0\n5.279179 -0.088987 -1.121858\n-2.191204 6.787104 -1.308808\n-0.014583 0.142431 9.478279\nIn H C Se O\n2 8 2 2 14\ndirect\n0.882998 0.955347 0.671603 In\n0.117002 0.044653 0.328397 In\n0.205723 0.724714 0.615315 H\n0.794277 0.275286 0.384685 H\n0.119167 0.681391 0.763137 H\n0.880833 0.318609 0.236863 H\n0.610011 0.309887 0.021475 H\n0.389989 0.690113 0.978525 H\n0.840979 0.515124 0.078464 H\n0.159021 0.484876 0.921536 H\n0.134771 0.080963 0.012750 C\n0.865229 0.919037 0.987250 C\n0.476152 0.697027 0.367387 Se\n0.523848 0.302973 0.632613 Se\n0.056018 0.713428 0.665009 O\n0.943982 0.286572 0.334991 O\n0.469501 0.736439 0.551643 O\n0.530499 0.263561 0.448357 O\n0.201504 0.127021 0.899056 O\n0.798496 0.872979 0.100944 O\n0.725423 0.841700 0.854815 O\n0.274577 0.158300 0.145185 O\n0.748594 0.204636 0.719999 O\n0.251406 0.795364 0.280001 O\n0.791324 0.878226 0.414230 O\n0.208676 0.121774 0.585770 O\n0.798751 0.374055 0.075451 O\n0.201249 0.625945 0.924549 O\n",
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},
{
"id": "mp-1207603",
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"structure_string": "Y1 Ga3 B4 O12\n1.0\n3.728571 -4.780612 0.000000\n3.728571 4.780612 0.000000\n-2.400922 0.000000 5.567052\nY Ga B O\n1 3 4 12\ndirect\n0.500000 0.500000 0.500000 Y\n0.046398 0.953602 0.500000 Ga\n0.953602 0.500000 0.046398 Ga\n0.500000 0.046398 0.953602 Ga\n0.451700 0.548300 0.000000 B\n0.548300 0.000000 0.451700 B\n0.000000 0.451700 0.548300 B\n0.000000 0.000000 0.000000 B\n0.294189 0.523918 0.129741 O\n0.523918 0.129741 0.294189 O\n0.705811 0.870259 0.476082 O\n0.129741 0.294189 0.523918 O\n0.476082 0.705811 0.870259 O\n0.870259 0.476082 0.705811 O\n0.855063 0.144937 0.000000 O\n0.144937 0.000000 0.855063 O\n0.000000 0.855063 0.144937 O\n0.595723 0.404277 0.000000 O\n0.404277 0.000000 0.595723 O\n0.000000 0.595723 0.404277 O\n",
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{
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"structure_string": "Er12 P36 O108\n1.0\n20.296283 0.000000 0.000000\n0.000000 10.188238 0.000000\n0.000000 1.536519 11.336713\nEr P O\n12 36 108\ndirect\n0.175979 0.523653 0.502522 Er\n0.675979 0.976347 0.497478 Er\n0.824021 0.476347 0.497478 Er\n0.324021 0.023653 0.502522 Er\n0.655861 0.983439 0.999174 Er\n0.155861 0.516561 0.000826 Er\n0.344139 0.016561 0.000826 Er\n0.844139 0.483439 0.999174 Er\n0.000000 0.000000 0.500000 Er\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.000000 Er\n0.552813 0.968883 0.267071 P\n0.052813 0.531117 0.732929 P\n0.447187 0.031117 0.732929 P\n0.947187 0.468883 0.267071 P\n0.541816 0.818113 0.824123 P\n0.041816 0.681887 0.175877 P\n0.458184 0.181887 0.175877 P\n0.958184 0.318113 0.824123 P\n0.376064 0.321505 0.347618 P\n0.876064 0.178495 0.652382 P\n0.623936 0.678495 0.652382 P\n0.123936 0.821505 0.347618 P\n0.273576 0.506504 0.239086 P\n0.773576 0.993496 0.760914 P\n0.726424 0.493496 0.760914 P\n0.226424 0.006504 0.239086 P\n0.116869 0.191859 0.147210 P\n0.616869 0.308141 0.852790 P\n0.883131 0.808141 0.852790 P\n0.383131 0.691859 0.147210 P\n0.064424 0.309271 0.361027 P\n0.564424 0.190729 0.638973 P\n0.935576 0.690729 0.638973 P\n0.435576 0.809271 0.361027 P\n0.209058 0.195386 0.672524 P\n0.709058 0.304614 0.327476 P\n0.790942 0.804614 0.327476 P\n0.290942 0.695386 0.672524 P\n0.778013 0.177503 0.135153 P\n0.278013 0.322497 0.864847 P\n0.221987 0.822497 0.864847 P\n0.721987 0.677503 0.135153 P\n0.889470 0.021028 0.246551 P\n0.389470 0.478972 0.753449 P\n0.110530 0.978972 0.753449 P\n0.610530 0.521028 0.246551 P\n0.589003 0.954241 0.381976 O\n0.089003 0.545759 0.618024 O\n0.410997 0.045759 0.618024 O\n0.910997 0.454241 0.381976 O\n0.590777 0.957820 0.156478 O\n0.090777 0.542180 0.843522 O\n0.409223 0.042180 0.843522 O\n0.909223 0.457820 0.156478 O\n0.516331 0.692141 0.890488 O\n0.016331 0.807859 0.109512 O\n0.483669 0.307859 0.109512 O\n0.983669 0.192141 0.890488 O\n0.575199 0.916170 0.890674 O\n0.075199 0.583830 0.109326 O\n0.424801 0.083830 0.109326 O\n0.924801 0.416170 0.890674 O\n0.424382 0.420483 0.382588 O\n0.924382 0.079517 0.617412 O\n0.575618 0.579517 0.617412 O\n0.075618 0.920483 0.382588 O\n0.337036 0.240471 0.442511 O\n0.837036 0.259529 0.557489 O\n0.662964 0.759529 0.557489 O\n0.162964 0.740471 0.442511 O\n0.256320 0.532044 0.361945 O\n0.756320 0.967956 0.638055 O\n0.743680 0.467956 0.638055 O\n0.243680 0.032044 0.361945 O\n0.218219 0.475053 0.161182 O\n0.718219 0.024947 0.838818 O\n0.781781 0.524947 0.838818 O\n0.281781 0.975053 0.161182 O\n0.067404 0.089177 0.124036 O\n0.567404 0.410823 0.875964 O\n0.932596 0.910823 0.875964 O\n0.432596 0.589177 0.124036 O\n0.121743 0.311643 0.056201 O\n0.621743 0.188357 0.943799 O\n0.878257 0.688357 0.943799 O\n0.378257 0.811643 0.056201 O\n0.103199 0.424544 0.393329 O\n0.603199 0.075456 0.606671 O\n0.896801 0.575456 0.606671 O\n0.396801 0.924544 0.393329 O\n0.039139 0.207771 0.457965 O\n0.539139 0.292229 0.542035 O\n0.960861 0.792229 0.542035 O\n0.460861 0.707771 0.457965 O\n0.483301 0.889037 0.744614 O\n0.983301 0.610963 0.255386 O\n0.516699 0.110963 0.255386 O\n0.016699 0.389037 0.744614 O\n0.591135 0.787029 0.722829 O\n0.091135 0.712971 0.277171 O\n0.408865 0.212971 0.277171 O\n0.908865 0.287029 0.722829 O\n0.327786 0.390564 0.244891 O\n0.827786 0.109436 0.755109 O\n0.672214 0.609436 0.755109 O\n0.172214 0.890564 0.244891 O\n0.189415 0.129454 0.163841 O\n0.689415 0.370546 0.836159 O\n0.810585 0.870546 0.836159 O\n0.310585 0.629454 0.163841 O\n0.108500 0.231997 0.276885 O\n0.608500 0.268003 0.723115 O\n0.891500 0.768003 0.723115 O\n0.391500 0.731997 0.276885 O\n0.494346 0.861928 0.271416 O\n0.994346 0.638072 0.728584 O\n0.505654 0.138072 0.728584 O\n0.005654 0.361928 0.271416 O\n0.194048 0.319712 0.591483 O\n0.694048 0.180288 0.408517 O\n0.805952 0.680288 0.408517 O\n0.305952 0.819712 0.591483 O\n0.256728 0.098172 0.632589 O\n0.756728 0.401828 0.367411 O\n0.743272 0.901828 0.367411 O\n0.243272 0.598172 0.632589 O\n0.739411 0.064762 0.097628 O\n0.239411 0.435238 0.902372 O\n0.260589 0.935238 0.902372 O\n0.760589 0.564762 0.097628 O\n0.813217 0.270375 0.042751 O\n0.313217 0.229625 0.957249 O\n0.186783 0.729625 0.957249 O\n0.686783 0.770375 0.042751 O\n0.934362 0.051700 0.343232 O\n0.434362 0.448300 0.656768 O\n0.065638 0.948300 0.656768 O\n0.565638 0.551700 0.343232 O\n0.916329 0.021249 0.124380 O\n0.416329 0.478751 0.875620 O\n0.083671 0.978751 0.875620 O\n0.583671 0.521249 0.124380 O\n0.229865 0.232547 0.798944 O\n0.729865 0.267453 0.201056 O\n0.770135 0.767453 0.201056 O\n0.270135 0.732547 0.798944 O\n0.828012 0.122328 0.241126 O\n0.328012 0.377672 0.758874 O\n0.171988 0.877672 0.758874 O\n0.671988 0.622328 0.241126 O\n0.140959 0.122931 0.709576 O\n0.640959 0.377069 0.290424 O\n0.859041 0.877069 0.290424 O\n0.359041 0.622931 0.709576 O\n",
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"created_at": "2022-09-04T14:44:05.322170Z",
"structure_string": "Rh16 C48 O48\n1.0\n11.957350 0.000000 0.000000\n0.000000 9.344971 0.000000\n0.000000 0.247164 17.907988\nRh C O\n16 48 48\ndirect\n0.643167 0.671610 0.883530 Rh\n0.143167 0.328390 0.616470 Rh\n0.356833 0.328390 0.116470 Rh\n0.856833 0.671610 0.383530 Rh\n0.744457 0.772345 0.755037 Rh\n0.244457 0.227655 0.744963 Rh\n0.255543 0.227655 0.244963 Rh\n0.755543 0.772345 0.255037 Rh\n0.740054 0.942624 0.880298 Rh\n0.240054 0.057376 0.619702 Rh\n0.259946 0.057376 0.119702 Rh\n0.759946 0.942624 0.380298 Rh\n0.871434 0.697625 0.883084 Rh\n0.371434 0.302375 0.616916 Rh\n0.128566 0.302375 0.116916 Rh\n0.628566 0.697625 0.383084 Rh\n0.642973 0.947649 0.781336 C\n0.142973 0.052351 0.718664 C\n0.357027 0.052351 0.218664 C\n0.857027 0.947649 0.281336 C\n0.835846 0.843822 0.967052 C\n0.335846 0.156178 0.532948 C\n0.164154 0.156178 0.032948 C\n0.664154 0.843822 0.467052 C\n0.859629 0.603230 0.777568 C\n0.359629 0.396770 0.722432 C\n0.140371 0.396770 0.222432 C\n0.640371 0.603230 0.277568 C\n0.492115 0.731479 0.860663 C\n0.992115 0.268521 0.639337 C\n0.507885 0.268521 0.139337 C\n0.007885 0.731479 0.360663 C\n0.638902 0.476887 0.849120 C\n0.138902 0.523113 0.650880 C\n0.361098 0.523113 0.150880 C\n0.861098 0.476887 0.349120 C\n0.629293 0.641678 0.989734 C\n0.129293 0.358322 0.510266 C\n0.370707 0.358322 0.010266 C\n0.870707 0.641678 0.489734 C\n0.656574 0.665804 0.686983 C\n0.156574 0.334196 0.813017 C\n0.343426 0.334196 0.313017 C\n0.843426 0.665804 0.186983 C\n0.829759 0.866245 0.678094 C\n0.329759 0.133755 0.821906 C\n0.170241 0.133755 0.321906 C\n0.670241 0.866245 0.178094 C\n0.644941 0.055178 0.942477 C\n0.144941 0.944822 0.557523 C\n0.355059 0.944822 0.057523 C\n0.855059 0.055178 0.442477 C\n0.840098 0.095299 0.855066 C\n0.340098 0.904701 0.644934 C\n0.159902 0.904701 0.144934 C\n0.659902 0.095299 0.355066 C\n0.883376 0.524770 0.939147 C\n0.383376 0.475230 0.560853 C\n0.116624 0.475230 0.060853 C\n0.616624 0.524770 0.439147 C\n0.028183 0.746024 0.876795 C\n0.528183 0.253976 0.623205 C\n0.971817 0.253976 0.123205 C\n0.471817 0.746024 0.376795 C\n0.570552 0.016161 0.754537 O\n0.070552 0.983839 0.745463 O\n0.429448 0.983839 0.245463 O\n0.929448 0.016161 0.254537 O\n0.858641 0.866311 0.029689 O\n0.358641 0.133689 0.470311 O\n0.141359 0.133689 0.970311 O\n0.641359 0.866311 0.529689 O\n0.898296 0.506858 0.745059 O\n0.398296 0.493142 0.754941 O\n0.101704 0.493142 0.254941 O\n0.601704 0.506858 0.245059 O\n0.400354 0.762476 0.848340 O\n0.900354 0.237524 0.651660 O\n0.599646 0.237524 0.151660 O\n0.099646 0.762476 0.348340 O\n0.634741 0.360252 0.828133 O\n0.134741 0.639748 0.671867 O\n0.365259 0.639748 0.171867 O\n0.865259 0.360252 0.328133 O\n0.619233 0.616101 0.052910 O\n0.119233 0.383899 0.447090 O\n0.380767 0.383899 0.947090 O\n0.880767 0.616101 0.552910 O\n0.607770 0.595732 0.645268 O\n0.107770 0.404268 0.854732 O\n0.392230 0.404268 0.354732 O\n0.892230 0.595732 0.145268 O\n0.879071 0.921185 0.630145 O\n0.379071 0.078815 0.869855 O\n0.120929 0.078815 0.369855 O\n0.620929 0.921185 0.130145 O\n0.589566 0.127667 0.979164 O\n0.089566 0.872333 0.520836 O\n0.410434 0.872333 0.020836 O\n0.910434 0.127667 0.479164 O\n0.900889 0.186428 0.838040 O\n0.400889 0.813572 0.661960 O\n0.099111 0.813572 0.161960 O\n0.599111 0.186428 0.338040 O\n0.883901 0.417469 0.972436 O\n0.383901 0.582531 0.527564 O\n0.116099 0.582531 0.027564 O\n0.616099 0.417469 0.472436 O\n0.122299 0.773572 0.874814 O\n0.622299 0.226428 0.625186 O\n0.877701 0.226428 0.125186 O\n0.377701 0.773572 0.374814 O\n",
"nsites": 112,
"nelements": 3,
"elements": [
"Rh",
"C",
"O"
],
"chemical_system": "C-O-Rh",
"density": 2.4820005123697784,
"density_atomic": 0.05597038940606237,
"volume": 2001.0580806834416,
"volume_molar": 10.759511991795646,
"formula_full": "Rh16 C48 O48",
"formula_reduced": "Rh(CO)3",
"formula_anonymous": "AB3C3",
"energy": -899.08986801,
"energy_per_atom": -8.027588107232143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -866.11386801,
"band_gap": 2.2534,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0072887,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.907000Z",
"spacegroup": 14
}
]
}