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{
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{
"id": "mp-23364",
"created_at": "2022-09-04T14:40:14.228084Z",
"structure_string": "Cs2 Li2 Cl4\n1.0\n4.946909 0.000000 0.000000\n0.000000 4.946909 0.000000\n0.000000 0.000000 9.649078\nCs Li Cl\n2 2 4\ndirect\n0.000000 0.500000 0.303809 Cs\n0.500000 0.000000 0.696191 Cs\n0.500000 0.000000 0.084608 Li\n0.000000 0.500000 0.915392 Li\n0.000000 0.500000 0.669638 Cl\n0.500000 0.000000 0.330362 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 8,
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"elements": [
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"volume": 236.13135541403238,
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"formula_full": "Cs2 Li2 Cl4",
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{
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"structure_string": "Li1 Lu2 W2 Cl2 O8\n1.0\n-5.829236 -0.178079 1.414910\n-1.942771 -6.302094 2.049967\n-0.131508 -0.310736 6.704790\nLi Lu W Cl O\n1 2 2 2 8\ndirect\n0.807679 0.288966 0.417401 Li\n0.274632 0.210722 0.839692 Lu\n0.729868 0.805078 0.154531 Lu\n0.366231 0.374090 0.231104 W\n0.618302 0.635847 0.781607 W\n0.989510 0.001656 0.236020 Cl\n0.016353 0.011071 0.746901 Cl\n0.438002 0.288788 0.517462 O\n0.603394 0.718866 0.497423 O\n0.392273 0.481370 0.877939 O\n0.602539 0.532343 0.140617 O\n0.933035 0.476837 0.787414 O\n0.031872 0.489743 0.263785 O\n0.449357 0.113404 0.140474 O\n0.559454 0.891221 0.849111 O\n",
"nsites": 15,
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"elements": [
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"Lu",
"W",
"Cl",
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],
"chemical_system": "Cl-Li-Lu-O-W",
"density": 6.3891403159135844,
"density_atomic": 0.06249831177339932,
"volume": 240.00648296526205,
"volume_molar": 9.635685491529003,
"formula_full": "Li1 Lu2 W2 Cl2 O8",
"formula_reduced": "LiLu2W2(ClO4)2",
"formula_anonymous": "AB2C2D2E8",
"energy": -120.54397154000002,
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"updated_at": "2021-11-28T01:34:46.155000Z",
"spacegroup": 1
},
{
"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,
"nelements": 4,
"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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"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": [
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"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,
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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,
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"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,
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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,
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"elements": [
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"F"
],
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"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,
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"spacegroup": 186
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{
"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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"volume": 57.62704270120794,
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"formula_full": "H1 Br1",
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"updated_at": "2021-11-28T01:34:52.672000Z",
"spacegroup": 8
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{
"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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"density": 6.0782209770216475,
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"volume": 82.5113800025247,
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"formula_full": "Na1 Pa1 O3",
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"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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"volume": 247.19431747439884,
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"formula_full": "Mn6 Zn2 O14",
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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",
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"elements": [
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"density": 9.401686169275866,
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"volume": 685.267388990732,
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"formula_full": "Th8 Ta8 O36",
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"energy": -528.92852161,
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"updated_at": "2021-11-28T01:34:50.211000Z",
"spacegroup": 20
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{
"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,
"nelements": 2,
"elements": [
"Ac",
"Zr"
],
"chemical_system": "Ac-Zr",
"density": 8.51561675128976,
"density_atomic": 0.02656340271848733,
"volume": 150.5831177726384,
"volume_molar": 22.670818282662154,
"formula_full": "Ac3 Zr1",
"formula_reduced": "Ac3Zr",
"formula_anonymous": "AB3",
"energy": -19.84116575,
"energy_per_atom": -4.9602914375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.84116575,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016131,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.614000Z",
"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,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.061811342529191,
"density_atomic": 0.10956186178888921,
"volume": 255.56338257515364,
"volume_molar": 5.496566653461809,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -179.47392666,
"energy_per_atom": -6.409783095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.96792666,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.4550213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.555000Z",
"spacegroup": 8
}
]
}