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"results": [
{
"id": "mp-15734",
"created_at": "2022-09-04T14:48:13.568669Z",
"structure_string": "K4 Mn16 P12 O48\n1.0\n6.449438 0.000000 0.000000\n0.000000 10.029314 0.000000\n0.000000 0.000000 16.889587\nK Mn P O\n4 16 12 48\ndirect\n0.500000 0.788170 0.035527 K\n0.000000 0.711830 0.535527 K\n0.000000 0.288170 0.464473 K\n0.500000 0.211830 0.964473 K\n0.252340 0.247281 0.201357 Mn\n0.752340 0.252719 0.701357 Mn\n0.747660 0.247281 0.201357 Mn\n0.747660 0.752719 0.798643 Mn\n0.500000 0.476765 0.361162 Mn\n0.500000 0.523235 0.638838 Mn\n0.000000 0.976765 0.138838 Mn\n0.000000 0.023235 0.861162 Mn\n0.500000 0.040497 0.403982 Mn\n0.500000 0.959503 0.596018 Mn\n0.000000 0.540497 0.096018 Mn\n0.000000 0.459503 0.903982 Mn\n0.252340 0.752719 0.798643 Mn\n0.247660 0.747281 0.298643 Mn\n0.247660 0.252719 0.701357 Mn\n0.752340 0.747281 0.298643 Mn\n0.500000 0.715982 0.463906 P\n0.500000 0.284018 0.536094 P\n0.000000 0.215982 0.036094 P\n0.000000 0.784018 0.963906 P\n0.000000 0.458131 0.285686 P\n0.000000 0.541869 0.714314 P\n0.500000 0.958131 0.214314 P\n0.500000 0.459136 0.831530 P\n0.500000 0.041869 0.785686 P\n0.000000 0.959136 0.668470 P\n0.500000 0.540864 0.168470 P\n0.000000 0.040864 0.331530 P\n0.500000 0.869524 0.478005 O\n0.500000 0.130476 0.521995 O\n0.000000 0.369524 0.021995 O\n0.000000 0.630476 0.978005 O\n0.801878 0.591814 0.673131 O\n0.801878 0.408186 0.326869 O\n0.698122 0.091814 0.826869 O\n0.698122 0.908186 0.173131 O\n0.198122 0.408186 0.326869 O\n0.198122 0.591814 0.673131 O\n0.301878 0.908186 0.173131 O\n0.301878 0.091814 0.826869 O\n0.306682 0.327392 0.586104 O\n0.306682 0.672608 0.413896 O\n0.193318 0.827392 0.913896 O\n0.193318 0.172608 0.086104 O\n0.693318 0.672608 0.413896 O\n0.693318 0.327392 0.586104 O\n0.806682 0.172608 0.086104 O\n0.195372 0.916664 0.623373 O\n0.806682 0.827392 0.913896 O\n0.500000 0.648138 0.544835 O\n0.000000 0.851862 0.044835 O\n0.000000 0.148138 0.955165 O\n0.000000 0.112077 0.246500 O\n0.000000 0.887923 0.753500 O\n0.500000 0.612077 0.253500 O\n0.500000 0.387923 0.746500 O\n0.500000 0.893261 0.300481 O\n0.500000 0.106739 0.699519 O\n0.000000 0.393261 0.199519 O\n0.000000 0.606739 0.800481 O\n0.500000 0.613898 0.815623 O\n0.500000 0.386102 0.184377 O\n0.000000 0.113898 0.684377 O\n0.000000 0.886102 0.315623 O\n0.500000 0.886780 0.775314 O\n0.500000 0.113220 0.224686 O\n0.000000 0.386780 0.724686 O\n0.000000 0.613220 0.275314 O\n0.695372 0.416664 0.876627 O\n0.695372 0.583336 0.123373 O\n0.804628 0.916664 0.623373 O\n0.804628 0.083336 0.376627 O\n0.304628 0.583336 0.123373 O\n0.304628 0.416664 0.876627 O\n0.195372 0.083336 0.376627 O\n0.500000 0.351862 0.455165 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"K",
"Mn",
"P",
"O"
],
"chemical_system": "K-Mn-O-P",
"density": 3.3060381585651335,
"density_atomic": 0.07322811525637624,
"volume": 1092.4765675030003,
"volume_molar": 8.223809583130885,
"formula_full": "K4 Mn16 P12 O48",
"formula_reduced": "KMn4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -658.64418222,
"energy_per_atom": -8.23305227775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -598.98018222,
"band_gap": 3.3331000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 79.9991337,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:33.928000Z",
"spacegroup": 58
},
{
"id": "mp-1233338",
"created_at": "2022-09-04T14:48:13.605058Z",
"structure_string": "K12 Mg1 Pb4 O10\n1.0\n6.381882 0.038384 0.690324\n0.207665 8.350328 1.183920\n0.062724 -0.458198 12.344745\nK Mg Pb O\n12 1 4 10\ndirect\n0.403848 0.613961 0.360454 K\n0.514850 0.462416 0.620608 K\n0.909019 0.451092 0.369070 K\n0.996683 0.594843 0.625159 K\n0.318805 0.927286 0.116234 K\n0.757472 0.946759 0.886616 K\n0.339322 0.467857 0.078268 K\n0.784331 0.535973 0.899664 K\n0.772655 0.698571 0.140468 K\n0.124276 0.233181 0.900638 K\n0.385340 0.169238 0.361536 K\n0.590112 0.947214 0.610077 K\n0.566211 0.273254 0.828759 Mg\n0.893430 0.881768 0.361815 Pb\n0.104536 0.177513 0.640616 Pb\n0.771482 0.190012 0.137792 Pb\n0.327327 0.728617 0.845769 Pb\n0.640175 0.970244 0.241616 O\n0.392655 0.163131 0.734159 O\n0.590763 0.195892 0.990353 O\n0.516225 0.734922 0.987090 O\n0.717686 0.700836 0.473077 O\n0.203094 0.372795 0.515352 O\n0.605304 0.376183 0.228088 O\n0.384898 0.465476 0.847504 O\n0.073762 0.716491 0.261705 O\n0.857404 0.312810 0.750011 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"K",
"Mg",
"Pb",
"O"
],
"chemical_system": "K-Mg-O-Pb",
"density": 3.7248475358750333,
"density_atomic": 0.0408595264624965,
"volume": 660.8006097374216,
"volume_molar": 14.73864550419474,
"formula_full": "K12 Mg1 Pb4 O10",
"formula_reduced": "K12Mg(Pb2O5)2",
"formula_anonymous": "AB4C10D12",
"energy": -118.21958455,
"energy_per_atom": -4.378503131481481,
"energy_above_hull": null,
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"energy_uncorrected": -111.34958455,
"band_gap": 0.5606,
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"total_magnetization": 1.13e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:39.036000Z",
"spacegroup": 1
},
{
"id": "mp-1113710",
"created_at": "2022-09-04T14:48:13.616935Z",
"structure_string": "Rb2 Li1 Ir1 F6\n1.0\n0.000000 4.210249 4.210249\n4.210249 0.000000 4.210249\n4.210249 4.210249 0.000000\nRb Li Ir F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ir\n0.243563 0.243563 0.756437 F\n0.243563 0.756437 0.756437 F\n0.756437 0.756437 0.243563 F\n0.243563 0.756437 0.243563 F\n0.756437 0.243563 0.756437 F\n0.756437 0.243563 0.243563 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Ir",
"F"
],
"chemical_system": "F-Ir-Li-Rb",
"density": 5.3853818634783845,
"density_atomic": 0.06699565850783941,
"volume": 149.26340337157615,
"volume_molar": 8.988852254202902,
"formula_full": "Rb2 Li1 Ir1 F6",
"formula_reduced": "Rb2LiIrF6",
"formula_anonymous": "ABC2D6",
"energy": -49.78902513999999,
"energy_per_atom": -4.978902514,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -47.01702514,
"band_gap": 2.024,
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"is_magnetic": false,
"total_magnetization": 0.0002332,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.072000Z",
"spacegroup": 225
},
{
"id": "mp-1207265",
"created_at": "2022-09-04T14:48:09.104203Z",
"structure_string": "La1 Cu2 Se1 O2\n1.0\n4.018100 0.000000 0.000000\n0.000000 4.018100 0.000000\n0.000000 0.000000 12.058340\nLa Cu Se O\n1 2 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.500000 0.500000 0.180523 Cu\n0.500000 0.500000 0.819477 Cu\n0.500000 0.500000 0.000000 Se\n0.500000 0.500000 0.671478 O\n0.500000 0.500000 0.328522 O\n",
"nsites": 6,
"nelements": 4,
"elements": [
"La",
"Cu",
"Se",
"O"
],
"chemical_system": "Cu-La-O-Se",
"density": 3.215222717232763,
"density_atomic": 0.030819262591838543,
"volume": 194.68343806476733,
"volume_molar": 19.540184461112847,
"formula_full": "La1 Cu2 Se1 O2",
"formula_reduced": "LaCu2SeO2",
"formula_anonymous": "ABC2D2",
"energy": -31.6277918,
"energy_per_atom": -5.271298633333333,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -29.7817918,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:28.029000Z",
"spacegroup": 123
},
{
"id": "mp-777351",
"created_at": "2022-09-04T14:48:10.616591Z",
"structure_string": "Li24 Ti1 Cr11 O36\n1.0\n4.357678 7.583030 0.000000\n-4.357678 7.583030 0.000000\n0.000000 1.601952 9.625952\nLi Ti Cr O\n24 1 11 36\ndirect\n0.828470 0.006980 0.250667 Li\n0.749921 0.250079 0.000000 Li\n0.667969 0.164439 0.750163 Li\n0.584144 0.083472 0.499978 Li\n0.503550 0.327225 0.250219 Li\n0.499358 0.999379 0.249729 Li\n0.339653 0.163570 0.749384 Li\n0.325028 0.505858 0.750485 Li\n0.249503 0.750497 0.500000 Li\n0.161699 0.337834 0.248607 Li\n0.169352 0.665543 0.250785 Li\n0.083050 0.582923 0.000259 Li\n0.005374 0.827155 0.749483 Li\n0.000621 0.500642 0.750271 Li\n0.993020 0.171530 0.749333 Li\n0.916528 0.415856 0.500022 Li\n0.836430 0.660347 0.250616 Li\n0.835561 0.332031 0.249837 Li\n0.672775 0.496450 0.749781 Li\n0.662166 0.838301 0.751393 Li\n0.494142 0.674972 0.249515 Li\n0.417077 0.916950 0.999741 Li\n0.334457 0.830648 0.749215 Li\n0.172845 0.994626 0.250517 Li\n0.582680 0.417320 0.500000 Ti\n0.921954 0.078046 0.500000 Cr\n0.424093 0.575907 0.000000 Cr\n0.409795 0.251826 0.998636 Cr\n0.246913 0.418440 0.501511 Cr\n0.249414 0.088855 0.494717 Cr\n0.089090 0.910910 0.000000 Cr\n0.079082 0.247659 0.000612 Cr\n0.911145 0.750586 0.505283 Cr\n0.752341 0.920918 0.999388 Cr\n0.748174 0.590205 0.001364 Cr\n0.581560 0.753087 0.498489 Cr\n0.879270 0.022506 0.888037 O\n0.717409 0.213316 0.384635 O\n0.619122 0.114505 0.113483 O\n0.545373 0.052853 0.884757 O\n0.522447 0.386042 0.886843 O\n0.450474 0.308050 0.612791 O\n0.312475 0.445036 0.112530 O\n0.378266 0.523594 0.387331 O\n0.281182 0.145011 0.111105 O\n0.358855 0.211496 0.386807 O\n0.217693 0.713739 0.886382 O\n0.215095 0.355801 0.887876 O\n0.187226 0.044813 0.886977 O\n0.145035 0.288472 0.611240 O\n0.118006 0.620129 0.617239 O\n0.977494 0.120730 0.111963 O\n0.049821 0.550215 0.387855 O\n0.052271 0.190029 0.386372 O\n0.955187 0.812774 0.113023 O\n0.947147 0.454627 0.115243 O\n0.021513 0.884861 0.389050 O\n0.885495 0.380878 0.886517 O\n0.854989 0.718818 0.888895 O\n0.809971 0.947729 0.613628 O\n0.788504 0.641145 0.613193 O\n0.786684 0.282591 0.615365 O\n0.644199 0.784905 0.112124 O\n0.711528 0.854965 0.388760 O\n0.613958 0.477553 0.113157 O\n0.691950 0.549526 0.387209 O\n0.554964 0.687525 0.887470 O\n0.476406 0.621734 0.612669 O\n0.449785 0.950179 0.612145 O\n0.379871 0.881994 0.382761 O\n0.286261 0.782307 0.113618 O\n0.115139 0.978487 0.610950 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
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"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.5561316586454823,
"density_atomic": 0.11317770911658624,
"volume": 636.1676743768652,
"volume_molar": 5.320960113971289,
"formula_full": "Li24 Ti1 Cr11 O36",
"formula_reduced": "Li24TiCr11O36",
"formula_anonymous": "AB11C24D36",
"energy": -503.22879546,
"energy_per_atom": -6.989288825833333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:24.285000Z",
"spacegroup": 5
},
{
"id": "mp-645291",
"created_at": "2022-09-04T14:48:13.854725Z",
"structure_string": "As6 Pb10 Cl2 O24\n1.0\n5.231461 -9.061157 0.000000\n5.231461 9.061157 0.000000\n0.000000 0.000000 7.481900\nAs Pb Cl O\n6 10 2 24\ndirect\n0.380415 0.974929 0.750000 As\n0.594514 0.619585 0.750000 As\n0.974929 0.594514 0.250000 As\n0.025071 0.405486 0.750000 As\n0.405486 0.380415 0.250000 As\n0.619585 0.025071 0.250000 As\n0.253405 0.010373 0.250000 Pb\n0.666667 0.333333 0.503701 Pb\n0.243032 0.253405 0.750000 Pb\n0.756968 0.746595 0.250000 Pb\n0.333333 0.666667 0.496299 Pb\n0.989627 0.243032 0.250000 Pb\n0.666667 0.333333 0.996299 Pb\n0.010373 0.756968 0.750000 Pb\n0.333333 0.666667 0.003701 Pb\n0.746595 0.989627 0.750000 Pb\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.908670 0.643796 0.066940 O\n0.264874 0.908670 0.933060 O\n0.643796 0.735126 0.933060 O\n0.506991 0.835527 0.250000 O\n0.328537 0.493009 0.250000 O\n0.517127 0.115139 0.250000 O\n0.264874 0.908670 0.566940 O\n0.356204 0.264874 0.433060 O\n0.908670 0.643796 0.433060 O\n0.091330 0.356204 0.933060 O\n0.115139 0.598011 0.750000 O\n0.598011 0.482873 0.250000 O\n0.884861 0.401989 0.250000 O\n0.671463 0.506991 0.750000 O\n0.835527 0.328537 0.750000 O\n0.401989 0.517127 0.750000 O\n0.164473 0.671463 0.250000 O\n0.643796 0.735126 0.566940 O\n0.091330 0.356204 0.566940 O\n0.735126 0.091330 0.066940 O\n0.735126 0.091330 0.433060 O\n0.482873 0.884861 0.750000 O\n0.356204 0.264874 0.066940 O\n0.493009 0.164473 0.750000 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"As",
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"Cl",
"O"
],
"chemical_system": "As-Cl-O-Pb",
"density": 6.96778825379217,
"density_atomic": 0.05921077534046254,
"volume": 709.3303500671894,
"volume_molar": 10.170683841534977,
"formula_full": "As6 Pb10 Cl2 O24",
"formula_reduced": "As3Pb5ClO12",
"formula_anonymous": "AB3C5D12",
"energy": -261.09820315,
"energy_per_atom": -6.21662388452381,
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"spacegroup": 176
},
{
"id": "mp-648519",
"created_at": "2022-09-04T14:48:19.856764Z",
"structure_string": "Th1 Mn4 Cu3 O12\n1.0\n-3.749207 3.749207 3.749207\n3.749207 -3.749207 3.749207\n3.749207 3.749207 -3.749207\nTh Mn Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.528958 0.699786 0.829172 O\n0.129386 0.300214 0.829172 O\n0.699786 0.829172 0.528958 O\n0.300214 0.170828 0.471042 O\n0.870614 0.699786 0.170828 O\n0.471042 0.300214 0.170828 O\n0.699786 0.170828 0.870614 O\n0.829172 0.129386 0.300214 O\n0.829172 0.528958 0.699786 O\n0.170828 0.870614 0.699786 O\n0.170828 0.471042 0.300214 O\n0.300214 0.829172 0.129386 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Cu-Mn-O-Th",
"density": 6.572885922623037,
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"volume": 210.8037095462103,
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"formula_full": "Th1 Mn4 Cu3 O12",
"formula_reduced": "ThMn4(CuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -154.71530658999998,
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"updated_at": "2021-11-28T01:39:07.252000Z",
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},
{
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{
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}