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{
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"results": [
{
"id": "mp-557824",
"created_at": "2022-09-04T14:42:56.431479Z",
"structure_string": "Rb8 Re12 S24\n1.0\n4.981435 8.581241 0.000000\n-4.981435 8.581241 0.000000\n0.000000 0.287086 12.180024\nRb Re S\n8 12 24\ndirect\n0.618441 0.381559 0.250000 Rb\n0.863600 0.366923 0.480629 Rb\n0.213744 0.786256 0.250000 Rb\n0.136400 0.633077 0.519371 Rb\n0.786256 0.213744 0.750000 Rb\n0.366923 0.863600 0.980629 Rb\n0.381559 0.618441 0.750000 Rb\n0.633077 0.136400 0.019371 Rb\n0.997225 0.688139 0.978124 Re\n0.538285 0.880636 0.373243 Re\n0.119364 0.461715 0.126757 Re\n0.880636 0.538285 0.873243 Re\n0.002775 0.311861 0.021876 Re\n0.399037 0.181795 0.413784 Re\n0.181795 0.399037 0.913784 Re\n0.818205 0.600963 0.086216 Re\n0.311861 0.002775 0.521876 Re\n0.688139 0.997225 0.478124 Re\n0.461715 0.119364 0.626757 Re\n0.600963 0.818205 0.586216 Re\n0.731205 0.936580 0.671177 S\n0.063420 0.268795 0.828823 S\n0.949041 0.383035 0.213110 S\n0.202599 0.276784 0.559629 S\n0.727416 0.577171 0.703030 S\n0.577171 0.727416 0.203030 S\n0.723216 0.797401 0.940371 S\n0.545145 0.275259 0.517721 S\n0.276785 0.202599 0.059629 S\n0.933897 0.002602 0.430328 S\n0.997398 0.066103 0.069672 S\n0.616965 0.050959 0.286890 S\n0.797401 0.723216 0.440371 S\n0.383035 0.949041 0.713110 S\n0.268796 0.063420 0.328823 S\n0.066103 0.997398 0.569672 S\n0.002602 0.933897 0.930328 S\n0.272584 0.422829 0.296970 S\n0.422829 0.272584 0.796970 S\n0.275259 0.545145 0.017721 S\n0.050959 0.616965 0.786890 S\n0.936580 0.731204 0.171177 S\n0.724741 0.454855 0.982279 S\n0.454855 0.724741 0.482279 S\n",
"nsites": 44,
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"elements": [
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"Re",
"S"
],
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"density": 5.880742308231485,
"density_atomic": 0.04225420839153315,
"volume": 1041.3163960448653,
"volume_molar": 14.252167983359286,
"formula_full": "Rb8 Re12 S24",
"formula_reduced": "Rb2(ReS2)3",
"formula_anonymous": "A2B3C6",
"energy": -302.85883329,
"energy_per_atom": -6.883155302045455,
"energy_above_hull": null,
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"energy_uncorrected": -290.78683329,
"band_gap": 1.3314,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004904,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.881000Z",
"spacegroup": 15
},
{
"id": "mp-1195414",
"created_at": "2022-09-04T14:42:56.440791Z",
"structure_string": "Mn3 Be6 Fe6 P12 O66\n1.0\n4.984953 -8.634193 0.000000\n4.984953 8.634193 0.000000\n0.000000 0.000000 16.816970\nMn Be Fe P O\n3 6 6 12 66\ndirect\n0.045552 0.983209 0.467426 Mn\n0.016791 0.062343 0.800760 Mn\n0.937657 0.954448 0.134093 Mn\n0.779119 0.077545 0.397117 Be\n0.922455 0.701575 0.730451 Be\n0.298425 0.220881 0.063784 Be\n0.215473 0.315255 0.272786 Be\n0.684745 0.900218 0.606119 Be\n0.099782 0.784527 0.939453 Be\n0.532301 0.421626 0.456256 Fe\n0.578374 0.110675 0.789589 Fe\n0.889325 0.467699 0.122922 Fe\n0.445462 0.875479 0.238840 Fe\n0.124521 0.569983 0.572174 Fe\n0.430017 0.554538 0.905507 Fe\n0.183779 0.360837 0.442331 P\n0.639163 0.822942 0.775664 P\n0.177058 0.816221 0.108998 P\n0.796711 0.170021 0.228807 P\n0.829979 0.626690 0.562140 P\n0.373310 0.203289 0.895473 P\n0.687070 0.782019 0.466899 P\n0.217981 0.905050 0.800233 P\n0.094950 0.312930 0.133566 P\n0.320106 0.119433 0.203044 P\n0.880567 0.200673 0.536377 P\n0.799327 0.679894 0.869710 P\n0.031343 0.206101 0.484504 O\n0.793899 0.825241 0.817838 O\n0.174759 0.968657 0.151171 O\n0.947822 0.169424 0.183569 O\n0.830576 0.778399 0.516903 O\n0.221601 0.052178 0.850236 O\n0.193421 0.505369 0.474605 O\n0.494631 0.688052 0.807939 O\n0.311948 0.806579 0.141272 O\n0.818431 0.330254 0.211851 O\n0.669746 0.488177 0.545184 O\n0.511823 0.181569 0.878517 O\n0.311986 0.325862 0.466436 O\n0.674138 0.986123 0.799769 O\n0.013877 0.688014 0.133103 O\n0.659516 0.032749 0.192347 O\n0.967251 0.626767 0.525681 O\n0.373233 0.340484 0.859014 O\n0.159195 0.342527 0.352696 O\n0.657473 0.816668 0.686029 O\n0.183332 0.840805 0.019363 O\n0.820610 0.154074 0.316769 O\n0.845926 0.666536 0.650102 O\n0.333464 0.179390 0.983435 O\n0.594547 0.810107 0.530106 O\n0.189893 0.784440 0.863439 O\n0.215560 0.405453 0.196772 O\n0.401763 0.237621 0.136168 O\n0.762379 0.164142 0.469501 O\n0.835858 0.598237 0.802834 O\n0.250210 0.887957 0.388324 O\n0.112043 0.362253 0.721658 O\n0.637747 0.749790 0.054991 O\n0.780582 0.665560 0.248492 O\n0.334440 0.115022 0.581825 O\n0.884978 0.219418 0.915159 O\n0.598721 0.634965 0.419849 O\n0.365035 0.963756 0.753182 O\n0.036244 0.401279 0.086515 O\n0.414792 0.064082 0.245337 O\n0.935918 0.350710 0.578670 O\n0.649290 0.585208 0.912003 O\n0.789386 0.926350 0.414667 O\n0.073650 0.863037 0.748000 O\n0.136963 0.210614 0.081333 O\n0.232728 0.170220 0.259494 O\n0.829780 0.062508 0.592827 O\n0.937492 0.767272 0.926161 O\n0.540034 0.239145 0.404438 O\n0.760855 0.300889 0.737771 O\n0.699111 0.459966 0.071105 O\n0.493321 0.744552 0.273170 O\n0.255448 0.748769 0.606504 O\n0.251231 0.506679 0.939837 O\n0.613520 0.364026 0.358636 O\n0.635974 0.249495 0.691970 O\n0.750505 0.386480 0.025303 O\n0.261105 0.795485 0.337038 O\n0.204515 0.465620 0.670371 O\n0.534380 0.738895 0.003705 O\n0.107023 0.892965 0.379218 O\n0.107035 0.214058 0.712552 O\n0.785942 0.892977 0.045885 O\n0.861873 0.810604 0.248802 O\n0.189396 0.051270 0.582135 O\n0.948730 0.138127 0.915468 O\n",
"nsites": 93,
"nelements": 5,
"elements": [
"Mn",
"Be",
"Fe",
"P",
"O"
],
"chemical_system": "Be-Fe-Mn-O-P",
"density": 2.2730298187565077,
"density_atomic": 0.06424249261514721,
"volume": 1447.6399687217663,
"volume_molar": 9.374077055316638,
"formula_full": "Mn3 Be6 Fe6 P12 O66",
"formula_reduced": "MnBe2Fe2(P2O11)2",
"formula_anonymous": "AB2C2D4E22",
"energy": -626.6441230199999,
"energy_per_atom": -6.738108849677419,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -608.10412302,
"band_gap": 0.0088,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.492000Z",
"spacegroup": 144
},
{
"id": "mp-1209173",
"created_at": "2022-09-04T14:42:56.445578Z",
"structure_string": "Rb4 Cu4 Te4 S12\n1.0\n10.632661 0.000000 0.000000\n0.000000 7.523339 0.000000\n0.000000 2.248745 7.915067\nRb Cu Te S\n4 4 4 12\ndirect\n0.236923 0.473860 0.884405 Rb\n0.763077 0.526140 0.115595 Rb\n0.736923 0.526140 0.615595 Rb\n0.263077 0.473860 0.384405 Rb\n0.249708 0.916685 0.520688 Cu\n0.750292 0.083315 0.479312 Cu\n0.749708 0.083315 0.979312 Cu\n0.250292 0.916685 0.020688 Cu\n0.497918 0.935802 0.767321 Te\n0.502082 0.064198 0.232679 Te\n0.997918 0.064198 0.732679 Te\n0.002082 0.935802 0.267321 Te\n0.064248 0.746807 0.539794 S\n0.935752 0.253193 0.460206 S\n0.564248 0.253193 0.960206 S\n0.435752 0.746807 0.039794 S\n0.726053 0.895488 0.774876 S\n0.273947 0.104512 0.225124 S\n0.226053 0.104512 0.725124 S\n0.773947 0.895488 0.274876 S\n0.434028 0.744324 0.590614 S\n0.565972 0.255676 0.409386 S\n0.934028 0.255676 0.909386 S\n0.065972 0.744324 0.090614 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Cu",
"Te",
"S"
],
"chemical_system": "Cu-Rb-S-Te",
"density": 3.9110021029587996,
"density_atomic": 0.03790565864026791,
"volume": 633.150850319333,
"volume_molar": 15.887181428902975,
"formula_full": "Rb4 Cu4 Te4 S12",
"formula_reduced": "RbCuTeS3",
"formula_anonymous": "ABCD3",
"energy": -98.64860277,
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"updated_at": "2021-11-28T01:36:06.468000Z",
"spacegroup": 14
},
{
"id": "mp-1041326",
"created_at": "2022-09-04T14:42:56.446184Z",
"structure_string": "Ba4 Zn4 Sb4 F28\n1.0\n10.698069 0.000000 0.000000\n0.000000 5.779187 0.000000\n0.000000 0.575623 9.991083\nBa Zn Sb F\n4 4 4 28\ndirect\n0.330704 0.736422 0.490114 Ba\n0.830704 0.263578 0.009886 Ba\n0.669296 0.263578 0.509886 Ba\n0.169296 0.736422 0.990114 Ba\n0.380777 0.314715 0.808290 Zn\n0.880777 0.685285 0.691710 Zn\n0.119223 0.314715 0.308290 Zn\n0.619223 0.685285 0.191710 Zn\n0.594100 0.791372 0.829847 Sb\n0.405900 0.208628 0.170153 Sb\n0.905900 0.791372 0.329847 Sb\n0.094100 0.208628 0.670153 Sb\n0.461687 0.867319 0.130448 F\n0.103000 0.611258 0.403407 F\n0.720271 0.508504 0.764710 F\n0.279729 0.491496 0.235290 F\n0.461700 0.092760 0.366176 F\n0.792024 0.809897 0.518250 F\n0.761723 0.965099 0.768466 F\n0.961700 0.907240 0.133824 F\n0.397000 0.611258 0.903407 F\n0.220271 0.491496 0.735290 F\n0.038313 0.867319 0.630448 F\n0.538313 0.132681 0.869552 F\n0.261723 0.034901 0.731534 F\n0.964568 0.580604 0.861378 F\n0.538300 0.907240 0.633824 F\n0.038300 0.092760 0.866176 F\n0.238277 0.034901 0.231534 F\n0.961687 0.132681 0.369552 F\n0.464568 0.419396 0.638622 F\n0.897000 0.388742 0.596593 F\n0.035432 0.419396 0.138622 F\n0.738277 0.965099 0.268466 F\n0.535432 0.580604 0.361378 F\n0.292024 0.190103 0.981750 F\n0.207976 0.190103 0.481750 F\n0.707976 0.809897 0.018250 F\n0.603000 0.388742 0.096593 F\n0.779729 0.508504 0.264710 F\n",
"nsites": 40,
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"elements": [
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"Zn",
"Sb",
"F"
],
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"density": 4.91927464783845,
"density_atomic": 0.06475529444060567,
"volume": 617.710109197148,
"volume_molar": 9.299843066150489,
"formula_full": "Ba4 Zn4 Sb4 F28",
"formula_reduced": "BaZnSbF7",
"formula_anonymous": "ABCD7",
"energy": -206.24212923,
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"updated_at": "2021-11-28T01:35:55.028000Z",
"spacegroup": 14
},
{
"id": "mp-27494",
"created_at": "2022-09-04T14:42:56.446613Z",
"structure_string": "La8 Co4 O16\n1.0\n5.027695 -0.000150 -2.198969\n-0.000138 5.748369 0.000077\n5.027607 0.000042 11.495619\nLa Co O\n8 4 16\ndirect\n0.000011 0.482011 0.138042 La\n0.499986 0.482035 0.638055 La\n0.500022 0.517954 0.361952 La\n0.999996 0.518004 0.861952 La\n0.999992 0.982029 0.361950 La\n0.499975 0.982025 0.861942 La\n0.500006 0.017968 0.138056 La\n0.999987 0.017971 0.638054 La\n0.000002 0.499999 0.500000 Co\n0.000001 0.000001 0.000000 Co\n0.500001 0.500002 0.000000 Co\n0.500002 0.000003 0.500000 Co\n0.999992 0.573488 0.317939 O\n0.499997 0.573479 0.817960 O\n0.500004 0.426515 0.182039 O\n0.000012 0.426513 0.682059 O\n0.999997 0.073486 0.182068 O\n0.499997 0.073494 0.682050 O\n0.500002 0.926500 0.317950 O\n0.000007 0.926513 0.817930 O\n0.250003 0.250007 0.480546 O\n0.749998 0.249985 0.980546 O\n0.750003 0.750030 0.019451 O\n0.249995 0.749987 0.519453 O\n0.750008 0.250018 0.480548 O\n0.250005 0.249976 0.980550 O\n0.250008 0.750022 0.019453 O\n0.749992 0.749987 0.519455 O\n",
"nsites": 28,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-La-O",
"density": 6.725310659368461,
"density_atomic": 0.07074515765523906,
"volume": 395.78680616490857,
"volume_molar": 8.512442348842555,
"formula_full": "La8 Co4 O16",
"formula_reduced": "La2CoO4",
"formula_anonymous": "AB2C4",
"energy": -233.49042269,
"energy_per_atom": -8.3389436675,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:56.074000Z",
"spacegroup": 64
},
{
"id": "mp-1104282",
"created_at": "2022-09-04T14:42:56.590508Z",
"structure_string": "Mn4 O10\n1.0\n0.000000 0.000000 3.535049\n5.494186 0.000000 0.000000\n0.000000 9.779618 0.000000\nMn O\n4 10\ndirect\n0.000000 0.719860 0.359878 Mn\n0.000000 0.280140 0.640122 Mn\n0.000000 0.219860 0.140122 Mn\n0.000000 0.780140 0.859878 Mn\n0.500000 0.790723 0.398774 O\n0.500000 0.209277 0.601226 O\n0.500000 0.290723 0.101226 O\n0.500000 0.709277 0.898774 O\n0.000000 0.047064 0.292843 O\n0.000000 0.952936 0.707157 O\n0.000000 0.547064 0.207157 O\n0.000000 0.452936 0.792843 O\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 14,
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"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 3.3198757047895024,
"density_atomic": 0.07370676468581705,
"volume": 189.94186028482588,
"volume_molar": 8.17040442036768,
"formula_full": "Mn4 O10",
"formula_reduced": "Mn2O5",
"formula_anonymous": "A2B5",
"energy": -102.24272214,
"energy_per_atom": -7.303051581428571,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:57.138000Z",
"spacegroup": 55
},
{
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