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{
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"results": [
{
"id": "mp-1643923",
"created_at": "2022-09-04T14:40:14.239184Z",
"structure_string": "Sr8 La2 Mn10 O26\n1.0\n-0.000217 -7.628959 -0.000038\n8.886386 -3.814228 -0.039406\n0.004465 0.000042 8.872888\nSr La Mn O\n8 2 10 26\ndirect\n0.093145 0.316572 0.901339 Sr\n0.590237 0.316615 0.901297 Sr\n0.908126 0.687136 0.099549 Sr\n0.404722 0.687144 0.099455 Sr\n0.805589 0.888716 0.708181 Sr\n0.305765 0.888652 0.708169 Sr\n0.195005 0.110745 0.292893 Sr\n0.694209 0.110736 0.292914 Sr\n0.002474 0.499987 0.501213 La\n0.497526 0.500001 0.501352 La\n0.499330 0.001056 0.999309 Mn\n0.997023 0.005908 0.002514 Mn\n0.197082 0.605767 0.799208 Mn\n0.801487 0.396797 0.203659 Mn\n0.598328 0.803444 0.391307 Mn\n0.696950 0.606253 0.801132 Mn\n0.303404 0.393191 0.199954 Mn\n0.405024 0.190210 0.603472 Mn\n0.901860 0.196516 0.606361 Mn\n0.098856 0.802105 0.392855 Mn\n0.246266 0.507293 0.989999 O\n0.752697 0.494707 0.018362 O\n0.296224 0.407490 0.671728 O\n0.791974 0.416017 0.687044 O\n0.209559 0.580913 0.316671 O\n0.707418 0.585145 0.314856 O\n0.170545 0.149798 0.581335 O\n0.679711 0.149804 0.581375 O\n0.837618 0.826941 0.404926 O\n0.335438 0.827015 0.404914 O\n0.456946 0.086068 0.800930 O\n0.950596 0.098788 0.803615 O\n0.043210 0.913539 0.202834 O\n0.541011 0.918162 0.201485 O\n0.091801 0.816294 0.913128 O\n0.598770 0.802699 0.915885 O\n0.400155 0.199568 0.084385 O\n0.899408 0.201074 0.097333 O\n0.140972 0.718108 0.594588 O\n0.635631 0.728792 0.588246 O\n0.364797 0.270457 0.405914 O\n0.853898 0.292068 0.407108 O\n0.948883 0.602057 0.789956 O\n0.449158 0.602076 0.790064 O\n0.048238 0.398785 0.213651 O\n0.552938 0.398790 0.213533 O\n",
"nsites": 46,
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"elements": [
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"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr",
"density": 5.3667821624676915,
"density_atomic": 0.07647088327112696,
"volume": 601.536140715249,
"volume_molar": 7.875076764379123,
"formula_full": "Sr8 La2 Mn10 O26",
"formula_reduced": "Sr4LaMn5O13",
"formula_anonymous": "AB4C5D13",
"energy": -363.83005338,
"energy_per_atom": -7.909348986521739,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:45.777000Z",
"spacegroup": 8
},
{
"id": "mp-2662",
"created_at": "2022-09-04T14:40:14.239150Z",
"structure_string": "Mn4 P4\n1.0\n3.153941 0.000000 0.000000\n0.000000 5.191010 0.000000\n0.000000 0.000000 5.849532\nMn P\n4 4\ndirect\n0.250000 0.504400 0.695933 Mn\n0.750000 0.495600 0.304067 Mn\n0.250000 0.004400 0.804067 Mn\n0.750000 0.995600 0.195933 Mn\n0.250000 0.686728 0.069329 P\n0.750000 0.313272 0.930671 P\n0.250000 0.186728 0.430671 P\n0.750000 0.813272 0.569329 P\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mn",
"P"
],
"chemical_system": "Mn-P",
"density": 5.958478698093046,
"density_atomic": 0.0835340303057022,
"volume": 95.76935257071996,
"volume_molar": 7.209206520936794,
"formula_full": "Mn4 P4",
"formula_reduced": "MnP",
"formula_anonymous": "AB",
"energy": -63.23190011,
"energy_per_atom": -7.90398751375,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:55.205000Z",
"spacegroup": 62
},
{
"id": "mp-1174346",
"created_at": "2022-09-04T14:40:14.241357Z",
"structure_string": "Li10 Mn4 Co2 O16\n1.0\n2.872680 0.191638 0.030452\n-0.390542 5.866878 0.073431\n-0.173517 0.048065 16.305278\nLi Mn Co O\n10 4 2 16\ndirect\n0.499998 0.249932 0.124985 Li\n0.499995 0.250079 0.625024 Li\n0.499996 0.750011 0.374989 Li\n0.499996 0.750023 0.874990 Li\n0.499998 0.749900 0.124997 Li\n0.499998 0.750114 0.625018 Li\n0.998911 0.508714 0.010238 Li\n0.998922 0.508865 0.510280 Li\n0.001068 0.991137 0.239733 Li\n0.001073 0.991325 0.739774 Li\n0.000705 0.999387 0.503584 Mn\n0.999297 0.500601 0.246421 Mn\n0.000677 0.999116 0.003548 Mn\n0.999342 0.500880 0.746453 Mn\n0.499994 0.250001 0.375002 Co\n0.499999 0.250021 0.875002 Co\n0.500182 0.229955 0.993652 O\n0.500179 0.230163 0.493664 O\n0.499807 0.269817 0.256364 O\n0.499831 0.270038 0.756374 O\n0.000274 0.003649 0.114800 O\n0.000286 0.003868 0.614841 O\n0.999742 0.496077 0.135169 O\n0.999750 0.496295 0.635208 O\n0.999759 0.472513 0.370663 O\n0.999758 0.472573 0.870689 O\n0.000226 0.027490 0.379315 O\n0.000235 0.027472 0.879287 O\n0.499499 0.720102 0.252237 O\n0.499534 0.720329 0.752271 O\n0.500490 0.779888 0.497730 O\n0.500482 0.779662 0.997697 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9884131287692726,
"density_atomic": 0.11592445521143839,
"volume": 276.04184071112655,
"volume_molar": 5.194883813787196,
"formula_full": "Li10 Mn4 Co2 O16",
"formula_reduced": "Li5Mn2CoO8",
"formula_anonymous": "AB2C5D8",
"energy": -213.835616,
"energy_per_atom": -6.682363,
"energy_above_hull": null,
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"total_magnetization": 4.4e-06,
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"updated_at": "2021-11-28T01:34:52.074000Z",
"spacegroup": 10
},
{
"id": "mp-1187162",
"created_at": "2022-09-04T14:40:14.242537Z",
"structure_string": "Sr2 F2\n1.0\n2.119649 -3.671341 0.000000\n2.119649 3.671341 0.000000\n0.000000 0.000000 6.828169\nSr F\n2 2\ndirect\n0.666667 0.333333 0.876439 Sr\n0.333333 0.666667 0.376439 Sr\n0.666667 0.333333 0.498562 F\n0.333333 0.666667 0.998562 F\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sr",
"F"
],
"chemical_system": "F-Sr",
"density": 3.33187220020051,
"density_atomic": 0.03763891183632435,
"volume": 106.27299793879011,
"volume_molar": 15.999773814364598,
"formula_full": "Sr2 F2",
"formula_reduced": "SrF",
"formula_anonymous": "AB",
"energy": -18.6205875,
"energy_per_atom": -4.655146875,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -17.6965875,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 1.1533291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.140000Z",
"spacegroup": 186
},
{
"id": "mp-730522",
"created_at": "2022-09-04T14:40:14.257336Z",
"structure_string": "H1 Br1\n1.0\n0.000000 4.038815 4.254400\n1.676888 0.000000 4.254400\n1.676888 4.038815 0.000000\nH Br\n1 1\ndirect\n0.984730 0.011799 0.016527 H\n0.490234 0.498512 0.507042 Br\n",
"nsites": 2,
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"elements": [
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"Br"
],
"chemical_system": "Br-H",
"density": 2.3314997790365335,
"density_atomic": 0.0347059280895231,
"volume": 57.62704270120794,
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"formula_full": "H1 Br1",
"formula_reduced": "HBr",
"formula_anonymous": "AB",
"energy": -5.47572459,
"energy_per_atom": -2.737862295,
"energy_above_hull": null,
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"total_magnetization": 4.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.672000Z",
"spacegroup": 8
},
{
"id": "mp-865120",
"created_at": "2022-09-04T14:40:14.391426Z",
"structure_string": "Na1 Pa1 O3\n1.0\n4.353494 0.000000 0.000000\n0.000000 4.353494 0.000000\n0.000000 0.000000 4.353494\nNa Pa O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Pa\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"Pa",
"O"
],
"chemical_system": "Na-O-Pa",
"density": 6.0782209770216475,
"density_atomic": 0.06059770179394659,
"volume": 82.5113800025247,
"volume_molar": 9.93790289354106,
"formula_full": "Na1 Pa1 O3",
"formula_reduced": "NaPaO3",
"formula_anonymous": "ABC3",
"energy": -42.93335823,
"energy_per_atom": -8.586671646000001,
"energy_above_hull": null,
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"band_gap": 2.952,
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"total_magnetization": 2.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.988000Z",
"spacegroup": 221
},
{
"id": "mp-1192094",
"created_at": "2022-09-04T14:40:14.267123Z",
"structure_string": "Mn6 Zn2 O14\n1.0\n5.283983 -3.859226 0.000000\n5.283983 3.859226 0.000000\n2.465347 0.000000 6.061036\nMn Zn O\n6 2 14\ndirect\n0.579343 0.139774 0.285344 Mn\n0.285344 0.579343 0.139774 Mn\n0.139774 0.285344 0.579343 Mn\n0.420657 0.860226 0.714656 Mn\n0.714656 0.420657 0.860226 Mn\n0.860226 0.714656 0.420657 Mn\n0.874550 0.874550 0.874550 Zn\n0.125450 0.125450 0.125450 Zn\n0.555104 0.837873 0.405787 O\n0.405787 0.555104 0.837873 O\n0.837873 0.405787 0.555104 O\n0.444896 0.162127 0.594213 O\n0.594213 0.444896 0.162127 O\n0.162127 0.594213 0.444896 O\n0.131660 0.981217 0.666867 O\n0.666867 0.131660 0.981217 O\n0.981217 0.666867 0.131660 O\n0.868340 0.018783 0.333133 O\n0.333133 0.868340 0.018783 O\n0.018783 0.333133 0.868340 O\n0.264652 0.264652 0.264652 O\n0.735348 0.735348 0.735348 O\n",
"nsites": 22,
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"elements": [
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"Zn",
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],
"chemical_system": "Mn-O-Zn",
"density": 4.597742510457181,
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"volume": 247.19431747439884,
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"formula_full": "Mn6 Zn2 O14",
"formula_reduced": "Mn3ZnO7",
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"spacegroup": 148
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{
"id": "mp-29368",
"created_at": "2022-09-04T14:40:14.280089Z",
"structure_string": "Th8 Ta8 O36\n1.0\n5.842315 -7.847282 0.000000\n5.842315 7.847282 0.000000\n0.000000 0.000000 7.473531\nTh Ta O\n8 8 36\ndirect\n0.793326 0.206674 0.750000 Th\n0.206674 0.793326 0.250000 Th\n0.238578 0.761422 0.750000 Th\n0.761422 0.238578 0.250000 Th\n0.134453 0.389883 0.487382 Th\n0.865548 0.610117 0.987382 Th\n0.389883 0.134453 0.512618 Th\n0.610117 0.865548 0.012618 Th\n0.991305 0.991305 0.500000 Ta\n0.008695 0.008695 0.000000 Ta\n0.494603 0.505397 0.750000 Ta\n0.505397 0.494603 0.250000 Ta\n0.600345 0.854582 0.501433 Ta\n0.399655 0.145418 0.001433 Ta\n0.854582 0.600345 0.498567 Ta\n0.145418 0.399655 0.998567 Ta\n0.176188 0.176188 0.500000 O\n0.823812 0.823812 0.000000 O\n0.817797 0.817797 0.500000 O\n0.182203 0.182203 0.000000 O\n0.431072 0.431072 0.500000 O\n0.568928 0.568928 0.000000 O\n0.973060 0.026940 0.750000 O\n0.026940 0.973060 0.250000 O\n0.292409 0.490871 0.801431 O\n0.707591 0.509129 0.301431 O\n0.490871 0.292409 0.198569 O\n0.509129 0.707591 0.698569 O\n0.371133 0.791767 0.020133 O\n0.628867 0.208233 0.520133 O\n0.791767 0.371133 0.979867 O\n0.208233 0.628867 0.479867 O\n0.101153 0.852527 0.968937 O\n0.898847 0.147473 0.468937 O\n0.852527 0.101153 0.031063 O\n0.147473 0.898847 0.531063 O\n0.669677 0.966492 0.717036 O\n0.330323 0.033508 0.217036 O\n0.966492 0.669677 0.282964 O\n0.033508 0.330323 0.782964 O\n0.657497 0.978054 0.296518 O\n0.342503 0.021946 0.796518 O\n0.978054 0.657497 0.703482 O\n0.021946 0.342503 0.203482 O\n0.583135 0.107032 0.999798 O\n0.416865 0.892968 0.499798 O\n0.107032 0.583135 0.000202 O\n0.892968 0.416865 0.500202 O\n0.543546 0.697127 0.320996 O\n0.456454 0.302873 0.820996 O\n0.697127 0.543546 0.679004 O\n0.302873 0.456454 0.179004 O\n",
"nsites": 52,
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"elements": [
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"Ta",
"O"
],
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"density": 9.401686169275866,
"density_atomic": 0.07588278799693951,
"volume": 685.267388990732,
"volume_molar": 7.93610898988435,
"formula_full": "Th8 Ta8 O36",
"formula_reduced": "Th2Ta2O9",
"formula_anonymous": "A2B2C9",
"energy": -528.92852161,
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"updated_at": "2021-11-28T01:34:50.211000Z",
"spacegroup": 20
},
{
"id": "mp-1183058",
"created_at": "2022-09-04T14:40:14.293104Z",
"structure_string": "Ac3 Zr1\n1.0\n5.320169 0.000000 0.000000\n0.000000 5.320169 0.000000\n0.000000 0.000000 5.320169\nAc Zr\n3 1\ndirect\n0.500000 0.000000 0.500000 Ac\n0.000000 0.500000 0.500000 Ac\n0.500000 0.500000 0.000000 Ac\n0.000000 0.000000 0.000000 Zr\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.51561675128976,
"density_atomic": 0.02656340271848733,
"volume": 150.5831177726384,
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"formula_full": "Ac3 Zr1",
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"energy": -19.84116575,
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"spacegroup": 221
},
{
"id": "mp-1174453",
"created_at": "2022-09-04T14:40:14.296528Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.424461 2.611681 0.000000\n-1.424461 2.611681 0.000000\n0.000000 2.547159 34.347722\nLi Mn Co O\n8 2 4 14\ndirect\n0.724237 0.724237 0.924660 Li\n0.135984 0.135984 0.787467 Li\n0.570892 0.570892 0.643201 Li\n0.998117 0.998117 0.501748 Li\n0.430261 0.430261 0.355614 Li\n0.857154 0.857154 0.214339 Li\n0.283905 0.283905 0.073138 Li\n0.427680 0.427680 0.857004 Li\n0.002183 0.002183 0.000510 Mn\n0.714264 0.714264 0.428599 Mn\n0.854855 0.854855 0.713724 Co\n0.284871 0.284871 0.571922 Co\n0.143309 0.143309 0.285161 Co\n0.571080 0.571080 0.143454 Co\n0.369898 0.369898 0.969609 O\n0.787198 0.787198 0.819760 O\n0.227308 0.227308 0.682534 O\n0.642784 0.642784 0.538135 O\n0.093317 0.093317 0.395711 O\n0.499568 0.499568 0.252086 O\n0.928082 0.928082 0.109592 O\n0.069565 0.069565 0.893526 O\n0.489903 0.489903 0.743104 O\n0.930047 0.930047 0.605277 O\n0.335636 0.335636 0.461400 O\n0.785775 0.785775 0.318969 O\n0.215170 0.215170 0.176556 O\n0.626955 0.626955 0.033198 O\n",
"nsites": 28,
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"elements": [
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"Co",
"O"
],
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"formula_full": "Li8 Mn2 Co4 O14",
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"formula_anonymous": "AB2C4D7",
"energy": -179.47392666,
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},
{
"id": "mp-1220496",
"created_at": "2022-09-04T14:40:14.297201Z",
"structure_string": "Nb8 N5\n1.0\n3.070302 -4.407249 0.000000\n3.070302 4.407249 0.000000\n0.000000 0.000000 6.238076\nNb N\n8 5\ndirect\n0.245140 0.245140 0.750732 Nb\n0.754860 0.754860 0.249268 Nb\n0.754860 0.754860 0.750732 Nb\n0.245140 0.245140 0.249268 Nb\n0.747084 0.252916 0.500000 Nb\n0.248339 0.751661 0.000000 Nb\n0.751661 0.248339 0.000000 Nb\n0.252916 0.747084 0.500000 Nb\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.748427 N\n0.000000 0.500000 0.251573 N\n0.000000 0.500000 0.748427 N\n0.500000 0.000000 0.251573 N\n",
"nsites": 13,
"nelements": 2,
"elements": [
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"N"
],
"chemical_system": "N-Nb",
"density": 7.999489515964109,
"density_atomic": 0.07700412878487335,
"volume": 168.822116490898,
"volume_molar": 7.820542683917731,
"formula_full": "Nb8 N5",
"formula_reduced": "Nb8N5",
"formula_anonymous": "A5B8",
"energy": -135.10210931,
"energy_per_atom": -10.392469946923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.29710931,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011961,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.661000Z",
"spacegroup": 65
},
{
"id": "mp-1219864",
"created_at": "2022-09-04T14:40:14.300129Z",
"structure_string": "Rb6 Cu6 Bi16 Se30\n1.0\n7.225561 6.394917 0.000000\n-7.225561 6.394917 0.000000\n0.000000 4.337371 18.628126\nRb Cu Bi Se\n6 6 16 30\ndirect\n0.553236 0.112770 0.247448 Rb\n0.887230 0.446764 0.252552 Rb\n0.223226 0.776774 0.250000 Rb\n0.112770 0.553236 0.747448 Rb\n0.446764 0.887230 0.752552 Rb\n0.776774 0.223226 0.750000 Rb\n0.284708 0.377318 0.260121 Cu\n0.622682 0.715292 0.239879 Cu\n0.960439 0.039561 0.250000 Cu\n0.377318 0.284708 0.760121 Cu\n0.715292 0.622682 0.739879 Cu\n0.039561 0.960439 0.750000 Cu\n0.672881 0.178511 0.500233 Bi\n0.327119 0.821489 0.499767 Bi\n0.821489 0.327119 0.999767 Bi\n0.178511 0.672881 0.000233 Bi\n0.805488 0.759585 0.900743 Bi\n0.472302 0.418915 0.902639 Bi\n0.149779 0.087452 0.905414 Bi\n0.194512 0.240415 0.099257 Bi\n0.850221 0.912548 0.094586 Bi\n0.527698 0.581085 0.097361 Bi\n0.912548 0.850221 0.594586 Bi\n0.581085 0.527698 0.597361 Bi\n0.240415 0.194512 0.599257 Bi\n0.087452 0.149779 0.405414 Bi\n0.759585 0.805488 0.400743 Bi\n0.418915 0.472302 0.402639 Bi\n0.142719 0.448764 0.362807 Se\n0.483396 0.781236 0.361233 Se\n0.812334 0.108608 0.360115 Se\n0.516604 0.218764 0.638767 Se\n0.857281 0.551236 0.637193 Se\n0.187666 0.891392 0.639885 Se\n0.218764 0.516604 0.138767 Se\n0.551236 0.857281 0.137193 Se\n0.891392 0.187666 0.139885 Se\n0.448764 0.142719 0.862807 Se\n0.781236 0.483396 0.861233 Se\n0.108608 0.812334 0.860115 Se\n0.538892 0.461108 0.250000 Se\n0.869466 0.793479 0.253749 Se\n0.206521 0.130534 0.246251 Se\n0.130534 0.206521 0.746251 Se\n0.461108 0.538892 0.750000 Se\n0.793479 0.869466 0.753749 Se\n0.385136 0.148545 0.452060 Se\n0.704917 0.478548 0.452813 Se\n0.052279 0.825944 0.453909 Se\n0.295083 0.521452 0.547187 Se\n0.614864 0.851455 0.547940 Se\n0.947721 0.174056 0.546091 Se\n0.521452 0.295083 0.047187 Se\n0.851455 0.614864 0.047940 Se\n0.174056 0.947721 0.046091 Se\n0.148545 0.385136 0.952060 Se\n0.478548 0.704917 0.952813 Se\n0.825944 0.052279 0.953909 Se\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Rb",
"Cu",
"Bi",
"Se"
],
"chemical_system": "Bi-Cu-Rb-Se",
"density": 6.372640794701467,
"density_atomic": 0.033691655174498424,
"volume": 1721.4945273422134,
"volume_molar": 17.87427993314565,
"formula_full": "Rb6 Cu6 Bi16 Se30",
"formula_reduced": "Rb3Cu3Bi8Se15",
"formula_anonymous": "A3B3C8D15",
"energy": -240.1721699,
"energy_per_atom": -4.140899481034483,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.0121699,
"band_gap": 0.5191999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0050958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.439000Z",
"spacegroup": 15
}
]
}