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{
"id": "mp-753648",
"created_at": "2022-09-04T14:44:15.247770Z",
"structure_string": "Li2 Fe4 P4 O16\n1.0\n6.888298 0.000000 0.000000\n0.000000 5.193536 0.000000\n0.000000 0.171071 10.402368\nLi Fe P O\n2 4 4 16\ndirect\n0.751003 0.261959 0.640174 Li\n0.248997 0.261959 0.140174 Li\n0.772756 0.758113 0.835794 Fe\n0.246723 0.246359 0.673860 Fe\n0.227244 0.758113 0.335794 Fe\n0.753277 0.246359 0.173860 Fe\n0.513498 0.252240 0.909513 P\n0.019638 0.745657 0.596276 P\n0.486502 0.252240 0.409513 P\n0.980362 0.745657 0.096277 P\n0.989412 0.796828 0.947937 O\n0.562249 0.965294 0.879361 O\n0.681472 0.408036 0.836833 O\n0.316901 0.322942 0.852607 O\n0.836211 0.878531 0.660911 O\n0.205044 0.862608 0.649649 O\n0.003447 0.451624 0.626535 O\n0.486247 0.304276 0.555209 O\n0.010588 0.796828 0.447937 O\n0.437751 0.965294 0.379361 O\n0.318528 0.408036 0.336833 O\n0.683099 0.322942 0.352607 O\n0.163789 0.878531 0.160911 O\n0.794956 0.862608 0.149649 O\n0.996553 0.451624 0.126535 O\n0.513753 0.304276 0.055209 O\n",
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"formula_full": "Li2 Fe4 P4 O16",
"formula_reduced": "LiFe2(PO4)2",
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"energy": -200.02267575,
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},
{
"id": "mp-753649",
"created_at": "2022-09-04T14:41:35.212707Z",
"structure_string": "Li2 Zr2 P2 C2 O14\n1.0\n6.630930 0.000000 0.000000\n0.000000 5.682707 0.000000\n0.000000 0.250606 8.895712\nLi Zr P C O\n2 2 2 2 14\ndirect\n0.432383 0.745871 0.843559 Li\n0.932383 0.254129 0.156441 Li\n0.254638 0.203927 0.658376 Zr\n0.754638 0.796073 0.341624 Zr\n0.758233 0.278641 0.551826 P\n0.258233 0.721359 0.448174 P\n0.256052 0.261646 0.947550 C\n0.756052 0.738354 0.052450 C\n0.706657 0.705985 0.921181 O\n0.273607 0.051430 0.884598 O\n0.285347 0.436305 0.843658 O\n0.942348 0.213792 0.650327 O\n0.568039 0.197793 0.636249 O\n0.273548 0.849142 0.600792 O\n0.751296 0.546140 0.516843 O\n0.251296 0.453860 0.483157 O\n0.773548 0.150858 0.399208 O\n0.068039 0.802207 0.363751 O\n0.442348 0.786208 0.349673 O\n0.785347 0.563695 0.156342 O\n0.773607 0.948570 0.115402 O\n0.206657 0.294015 0.078819 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "C-Li-O-P-Zr",
"density": 2.5080631923004297,
"density_atomic": 0.0656314892539861,
"volume": 335.20494887541867,
"volume_molar": 9.175688116256248,
"formula_full": "Li2 Zr2 P2 C2 O14",
"formula_reduced": "LiZrPCO7",
"formula_anonymous": "ABCDE7",
"energy": -180.06122564999998,
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"updated_at": "2021-11-28T01:35:27.641000Z",
"spacegroup": 4
},
{
"id": "mp-753650",
"created_at": "2022-09-04T14:42:00.949996Z",
"structure_string": "Ba2 La2 Cl10\n1.0\n4.575135 0.000000 0.000000\n0.000000 7.779292 0.000000\n0.000000 0.667228 13.046642\nBa La Cl\n2 2 10\ndirect\n0.250000 0.944711 0.843238 Ba\n0.750000 0.055289 0.156762 Ba\n0.750000 0.563552 0.653859 La\n0.250000 0.436448 0.346141 La\n0.750000 0.920572 0.660297 Cl\n0.250000 0.845174 0.075588 Cl\n0.250000 0.670429 0.520186 Cl\n0.750000 0.637298 0.858564 Cl\n0.750000 0.637182 0.282940 Cl\n0.250000 0.362818 0.717060 Cl\n0.250000 0.362702 0.141436 Cl\n0.750000 0.329571 0.479814 Cl\n0.750000 0.154826 0.924412 Cl\n0.250000 0.079428 0.339703 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"La",
"Cl"
],
"chemical_system": "Ba-Cl-La",
"density": 3.2434800380982645,
"density_atomic": 0.030149860249274588,
"volume": 464.34709428999236,
"volume_molar": 19.974025452223756,
"formula_full": "Ba2 La2 Cl10",
"formula_reduced": "BaLaCl5",
"formula_anonymous": "ABC5",
"energy": -71.88459135,
"energy_per_atom": -5.134613667857143,
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"updated_at": "2021-11-28T01:35:33.959000Z",
"spacegroup": 11
},
{
"id": "mp-753651",
"created_at": "2022-09-04T14:41:12.744076Z",
"structure_string": "Sr1 La2 Cl8\n1.0\n6.353587 4.358241 0.000000\n-6.353587 4.358241 0.000000\n0.000000 1.392620 5.359950\nSr La Cl\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Sr\n0.317973 0.682027 0.500000 La\n0.682027 0.317973 0.500000 La\n0.677861 0.938380 0.578056 Cl\n0.938380 0.677861 0.578056 Cl\n0.629204 0.629204 0.188132 Cl\n0.761501 0.238499 0.000000 Cl\n0.238499 0.761501 0.000000 Cl\n0.370796 0.370796 0.811868 Cl\n0.322139 0.061620 0.421944 Cl\n0.061620 0.322139 0.421944 Cl\n",
"nsites": 11,
"nelements": 3,
"elements": [
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"La",
"Cl"
],
"chemical_system": "Cl-La-Sr",
"density": 3.630860806213532,
"density_atomic": 0.03705712547044995,
"volume": 296.83899817787017,
"volume_molar": 16.250965728041066,
"formula_full": "Sr1 La2 Cl8",
"formula_reduced": "SrLa2Cl8",
"formula_anonymous": "AB2C8",
"energy": -57.21715581,
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"updated_at": "2021-11-28T01:35:20.615000Z",
"spacegroup": 12
},
{
"id": "mp-753652",
"created_at": "2022-09-04T14:48:14.510817Z",
"structure_string": "Na3 Ni2 P2 C2 O14\n1.0\n8.861891 -0.004991 0.069698\n0.150884 5.169338 -0.001036\n0.053721 -0.002759 6.512701\nNa Ni P C O\n3 2 2 2 14\ndirect\n0.255864 0.244612 0.473784 Na\n0.744786 0.753030 0.512379 Na\n0.746491 0.753838 0.985732 Na\n0.342474 0.782948 0.759313 Ni\n0.653402 0.220714 0.250053 Ni\n0.422107 0.718925 0.251950 P\n0.573409 0.280147 0.751682 P\n0.070410 0.710902 0.749284 C\n0.927599 0.284282 0.247509 C\n0.065018 0.321473 0.250752 O\n0.127319 0.938761 0.751805 O\n0.172696 0.526217 0.752178 O\n0.323978 0.785028 0.066633 O\n0.321088 0.789510 0.441336 O\n0.425357 0.134848 0.745096 O\n0.465218 0.424694 0.259792 O\n0.538712 0.579375 0.751744 O\n0.572714 0.866264 0.251105 O\n0.677747 0.212076 0.563529 O\n0.673204 0.207903 0.937286 O\n0.826162 0.474023 0.246271 O\n0.868329 0.056919 0.246058 O\n0.931206 0.672497 0.744886 O\n",
"nsites": 23,
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"elements": [
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"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Na-Ni-O-P",
"density": 2.762527229414547,
"density_atomic": 0.07709504692148393,
"volume": 298.33304367041814,
"volume_molar": 7.811319923228196,
"formula_full": "Na3 Ni2 P2 C2 O14",
"formula_reduced": "Na3Ni2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -159.08341109,
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},
{
"id": "mp-753653",
"created_at": "2022-09-04T14:41:16.958498Z",
"structure_string": "Li1 Ti2 P4 H3 O16\n1.0\n5.021724 0.000000 0.000000\n-1.577019 7.257560 0.000000\n-0.331090 -0.098988 8.060824\nLi Ti P H O\n1 2 4 3 16\ndirect\n0.393222 0.850656 0.121266 Li\n0.984683 0.485869 0.001846 Ti\n0.493887 0.006102 0.505179 Ti\n0.100654 0.250678 0.665220 P\n0.388378 0.236529 0.153067 P\n0.607086 0.753876 0.843978 P\n0.896415 0.751287 0.332234 P\n0.407202 0.429977 0.553069 H\n0.596071 0.573518 0.450659 H\n0.938533 0.975577 0.980346 H\n0.146110 0.858565 0.432327 O\n0.030135 0.306044 0.837513 O\n0.200532 0.377549 0.162958 O\n0.218740 0.436948 0.571403 O\n0.348485 0.667322 0.935031 O\n0.541912 0.816684 0.666931 O\n0.256397 0.062974 0.057404 O\n0.326314 0.138252 0.667853 O\n0.661916 0.856623 0.321691 O\n0.736465 0.930348 0.953331 O\n0.466877 0.184594 0.334142 O\n0.656828 0.344439 0.073996 O\n0.780721 0.564053 0.425189 O\n0.804201 0.621293 0.835909 O\n0.991636 0.697051 0.164430 O\n0.846848 0.147937 0.567792 O\n",
"nsites": 26,
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"P",
"H",
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],
"chemical_system": "H-Li-O-P-Ti",
"density": 2.7446741494537616,
"density_atomic": 0.0885014598383677,
"volume": 293.7804647232307,
"volume_molar": 6.804566581159653,
"formula_full": "Li1 Ti2 P4 H3 O16",
"formula_reduced": "LiTi2P4H3O16",
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"energy": -196.64429012,
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"updated_at": "2021-11-28T01:35:09.889000Z",
"spacegroup": 1
},
{
"id": "mp-753654",
"created_at": "2022-09-04T14:48:03.490131Z",
"structure_string": "Li1 Sn1 P1 O4\n1.0\n-2.632791 2.632791 3.843423\n2.632791 -2.632791 3.843423\n2.632791 2.632791 -3.843423\nLi Sn P O\n1 1 1 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Sn\n0.250000 0.750000 0.500000 P\n0.341558 0.769938 0.839599 O\n0.498041 0.658442 0.428381 O\n0.930339 0.501959 0.160401 O\n0.230062 0.069661 0.571619 O\n",
"nsites": 7,
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"density_atomic": 0.06568815963999647,
"volume": 106.5641058961532,
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"formula_full": "Li1 Sn1 P1 O4",
"formula_reduced": "LiSnPO4",
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"updated_at": "2021-11-28T01:38:23.675000Z",
"spacegroup": 82
},
{
"id": "mp-753655",
"created_at": "2022-09-04T14:42:47.059869Z",
"structure_string": "Li1 Ti2 Mn3 O10\n1.0\n5.021443 0.000000 0.000000\n0.708280 5.035752 0.000000\n2.237002 1.765088 7.396527\nLi Ti Mn O\n1 2 3 10\ndirect\n0.676271 0.500564 0.455701 Li\n0.124062 0.985531 0.317038 Ti\n0.893329 0.992016 0.673560 Ti\n0.009628 0.502205 0.997032 Mn\n0.704578 0.017021 0.094229 Mn\n0.312148 0.994082 0.895783 Mn\n0.045170 0.785587 0.122270 O\n0.363729 0.211051 0.053141 O\n0.092315 0.217965 0.469077 O\n0.195947 0.757084 0.784090 O\n0.477987 0.817154 0.305636 O\n0.547898 0.182489 0.685246 O\n0.818614 0.250932 0.211269 O\n0.900846 0.768542 0.518998 O\n0.651095 0.793931 0.940832 O\n0.969096 0.220760 0.873470 O\n",
"nsites": 16,
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"density": 3.795310964315868,
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"volume": 187.03406720932492,
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"formula_full": "Li1 Ti2 Mn3 O10",
"formula_reduced": "LiTi2Mn3O10",
"formula_anonymous": "AB2C3D10",
"energy": -134.49729107,
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{
"id": "mp-753656",
"created_at": "2022-09-04T14:43:34.665063Z",
"structure_string": "Sb4 O4 F4\n1.0\n3.459083 0.000000 0.000000\n0.000000 6.769159 0.000000\n0.000000 0.000000 8.267161\nSb O F\n4 4 4\ndirect\n0.750000 0.192119 0.074849 Sb\n0.250000 0.307881 0.574849 Sb\n0.750000 0.692119 0.425151 Sb\n0.250000 0.807881 0.925151 Sb\n0.750000 0.003231 0.880043 O\n0.250000 0.496769 0.380043 O\n0.750000 0.503231 0.619957 O\n0.250000 0.996769 0.119957 O\n0.750000 0.170245 0.426429 F\n0.250000 0.329755 0.926429 F\n0.750000 0.670245 0.073571 F\n0.250000 0.829755 0.573571 F\n",
"nsites": 12,
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"elements": [
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"density": 5.378809506193075,
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"volume": 193.5762595111698,
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"formula_full": "Sb4 O4 F4",
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"energy": -69.19246709000001,
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"spacegroup": 62
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{
"id": "mp-753657",
"created_at": "2022-09-04T14:44:57.047409Z",
"structure_string": "Ti1 O1 F1\n1.0\n2.882854 0.000000 0.000000\n0.000000 2.882854 0.000000\n0.000000 0.000000 3.968788\nTi O F\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 F\n",
"nsites": 3,
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"formula_full": "Ti1 O1 F1",
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{
"id": "mp-753658",
"created_at": "2022-09-04T14:42:48.589004Z",
"structure_string": "Al1 Cr1 O4\n1.0\n3.120745 -3.195749 0.000000\n3.120745 3.195749 0.000000\n0.000000 0.000000 2.903429\nAl Cr O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Cr\n0.302456 0.697544 0.000000 O\n0.802632 0.802632 0.500000 O\n0.697544 0.302456 0.000000 O\n0.197368 0.197368 0.500000 O\n",
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"formula_full": "Al1 Cr1 O4",
"formula_reduced": "AlCrO4",
"formula_anonymous": "ABC4",
"energy": -47.50369806,
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},
{
"id": "mp-753659",
"created_at": "2022-09-04T14:43:10.610203Z",
"structure_string": "Li8 Mn4 O8 F4\n1.0\n0.000028 -3.915386 -0.000168\n0.000351 -0.000168 -3.917786\n15.155318 -0.000107 -0.001326\nLi Mn O F\n8 4 8 4\ndirect\n0.500231 0.500392 0.003036 Li\n0.999904 0.499958 0.502961 Li\n0.499935 0.999963 0.163941 Li\n0.000004 0.999736 0.663828 Li\n0.499915 0.499981 0.313537 Li\n0.999958 0.500018 0.813404 Li\n0.999914 0.999978 0.353275 Li\n0.500016 0.999962 0.853158 Li\n0.499934 0.000010 0.502322 Mn\n0.999922 0.500018 0.163967 Mn\n0.000188 0.000373 0.002482 Mn\n0.500113 0.499555 0.664150 Mn\n0.999896 0.999944 0.486516 O\n0.500261 0.000435 0.986410 O\n0.499918 0.499968 0.180200 O\n0.000030 0.499714 0.680158 O\n0.000240 0.500408 0.016164 O\n0.499897 0.499926 0.516250 O\n0.999942 0.000058 0.150238 O\n0.499993 0.999648 0.650233 O\n0.999900 0.499985 0.319781 F\n0.499969 0.499973 0.819637 F\n0.499898 0.999976 0.347227 F\n0.000014 0.000019 0.847125 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.423324648008858,
"density_atomic": 0.10323593579882177,
"volume": 232.47718746667195,
"volume_molar": 5.833376443388359,
"formula_full": "Li8 Mn4 O8 F4",
"formula_reduced": "Li2MnO2F",
"formula_anonymous": "ABC2D2",
"energy": -157.24552783,
"energy_per_atom": -6.551896992916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.22952783,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.82e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.914000Z",
"spacegroup": 63
}
]
}