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{
"id": "mp-754429",
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"structure_string": "Ca2 Tm4 O8\n1.0\n1.637673 -5.447004 0.000000\n1.637673 5.447004 0.000000\n0.000000 0.000000 10.842749\nCa Tm O\n2 4 8\ndirect\n0.888512 0.111488 0.250000 Ca\n0.111488 0.888512 0.750000 Ca\n0.632548 0.367452 0.426169 Tm\n0.632548 0.367452 0.073831 Tm\n0.367452 0.632548 0.573831 Tm\n0.367452 0.632548 0.926169 Tm\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.536240 0.463760 0.250000 O\n0.734780 0.265220 0.612039 O\n0.734780 0.265220 0.887961 O\n0.463760 0.536240 0.750000 O\n0.265220 0.734780 0.387961 O\n0.265220 0.734780 0.112039 O\n",
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{
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"structure_string": "Mn7 O12\n1.0\n6.384474 -0.009373 0.001647\n-2.136992 6.017191 -0.001917\n-2.122394 -3.005095 5.218070\nMn O\n7 12\ndirect\n0.999974 0.499991 0.500005 Mn\n0.000002 0.500048 0.000023 Mn\n0.999998 0.999974 0.499956 Mn\n0.499994 0.500013 0.500030 Mn\n0.500025 0.000029 0.500040 Mn\n0.500021 0.499998 0.999988 Mn\n0.499969 0.999960 0.999993 Mn\n0.189510 0.873463 0.684032 O\n0.126556 0.315844 0.810722 O\n0.189445 0.505462 0.316004 O\n0.316151 0.810543 0.126702 O\n0.494859 0.684120 0.810700 O\n0.316118 0.189350 0.505507 O\n0.683890 0.810642 0.494483 O\n0.505143 0.315877 0.189293 O\n0.683864 0.189461 0.873310 O\n0.810545 0.494536 0.683987 O\n0.873443 0.684154 0.189267 O\n0.810494 0.126535 0.315960 O\n",
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"formula_full": "Mn7 O12",
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"updated_at": "2021-11-28T01:35:02.229000Z",
"spacegroup": 204
},
{
"id": "mp-754431",
"created_at": "2022-09-04T14:44:53.470821Z",
"structure_string": "Li3 Cr1 Ni2 O6\n1.0\n1.447221 6.434816 0.000000\n-1.447221 6.434816 0.000000\n0.000000 1.294782 5.661382\nLi Cr Ni O\n3 1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.668744 0.668744 0.673542 Li\n0.331256 0.331256 0.326458 Li\n0.000000 0.000000 0.500000 Cr\n0.666247 0.666247 0.163146 Ni\n0.333753 0.333753 0.836854 Ni\n0.158036 0.158036 0.403834 O\n0.831283 0.831283 0.067129 O\n0.841964 0.841964 0.596166 O\n0.501917 0.501917 0.731741 O\n0.498083 0.498083 0.268259 O\n0.168717 0.168717 0.932871 O\n",
"nsites": 12,
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"elements": [
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"volume": 105.44438160926279,
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"formula_full": "Li3 Cr1 Ni2 O6",
"formula_reduced": "Li3Cr(NiO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -78.20510207000001,
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"spacegroup": 12
},
{
"id": "mp-754432",
"created_at": "2022-09-04T14:40:11.302654Z",
"structure_string": "Na4 Fe2 O8\n1.0\n5.526548 0.717311 0.130550\n-2.902841 4.906095 0.154700\n2.543941 0.046095 8.296019\nNa Fe O\n4 2 8\ndirect\n0.611421 0.264328 0.644452 Na\n0.388563 0.735728 0.355556 Na\n0.776936 0.763469 0.928530 Na\n0.223030 0.236566 0.071458 Na\n0.301641 0.690652 0.753402 Fe\n0.698398 0.309391 0.246598 Fe\n0.607902 0.489932 0.155742 O\n0.392106 0.510050 0.844207 O\n0.452088 0.187716 0.414700 O\n0.547910 0.812245 0.585299 O\n0.731182 0.062859 0.129532 O\n0.268848 0.937120 0.870508 O\n0.992891 0.468700 0.284882 O\n0.007084 0.531246 0.715133 O\n",
"nsites": 14,
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"elements": [
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"density": 2.2869309215214253,
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"formula_full": "Na4 Fe2 O8",
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{
"id": "mp-754433",
"created_at": "2022-09-04T14:46:12.973624Z",
"structure_string": "Li4 Co2 B2 O8\n1.0\n3.572752 3.503370 0.000000\n-3.572752 3.503370 0.000000\n0.000000 0.094954 6.162365\nLi Co B O\n4 2 2 8\ndirect\n0.676750 0.676750 0.719972 Li\n0.821320 0.178680 0.500000 Li\n0.178680 0.821320 0.500000 Li\n0.323250 0.323250 0.280028 Li\n0.801229 0.198771 0.000000 Co\n0.198771 0.801229 0.000000 Co\n0.687336 0.687336 0.253372 B\n0.312664 0.312664 0.746628 B\n0.808261 0.808261 0.036575 O\n0.797331 0.797331 0.439730 O\n0.387123 0.726092 0.241367 O\n0.726092 0.387123 0.241367 O\n0.612877 0.273908 0.758633 O\n0.273908 0.612877 0.758633 O\n0.202669 0.202669 0.560270 O\n0.191739 0.191739 0.963425 O\n",
"nsites": 16,
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"elements": [
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"B",
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],
"chemical_system": "B-Co-Li-O",
"density": 3.178111773392475,
"density_atomic": 0.10371789429744303,
"volume": 154.26460504602096,
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"formula_full": "Li4 Co2 B2 O8",
"formula_reduced": "Li2CoBO4",
"formula_anonymous": "ABC2D4",
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{
"id": "mp-754434",
"created_at": "2022-09-04T14:43:04.572791Z",
"structure_string": "Hf3 N4\n1.0\n8.468969 -1.704595 0.000000\n8.468969 1.704595 0.000000\n8.125876 0.000000 2.932442\nHf N\n3 4\ndirect\n0.221991 0.221991 0.221991 Hf\n0.778009 0.778009 0.778009 Hf\n0.000000 0.000000 0.000000 Hf\n0.621885 0.621885 0.621885 N\n0.867737 0.867737 0.867737 N\n0.132263 0.132263 0.132263 N\n0.378115 0.378115 0.378115 N\n",
"nsites": 7,
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"elements": [
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],
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"density": 11.600863500577582,
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"volume": 84.66641678181843,
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"formula_full": "Hf3 N4",
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"energy": -75.79475912000001,
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"updated_at": "2021-11-28T01:35:56.698000Z",
"spacegroup": 166
},
{
"id": "mp-754435",
"created_at": "2022-09-04T14:39:35.352793Z",
"structure_string": "Lu2 Al2 O6\n1.0\n4.466713 -2.627822 0.000000\n4.466713 2.627822 0.000000\n2.920732 0.000000 4.280922\nLu Al O\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Lu\n0.250000 0.250000 0.250000 Lu\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.750000 0.336829 0.163171 O\n0.663171 0.836829 0.250000 O\n0.836829 0.250000 0.663171 O\n0.163171 0.750000 0.336829 O\n0.336829 0.163171 0.750000 O\n0.250000 0.663171 0.836829 O\n",
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"density": 8.259909025380914,
"density_atomic": 0.09950586895321098,
"volume": 100.49658482659085,
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"formula_full": "Lu2 Al2 O6",
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"formula_anonymous": "ABC3",
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"spacegroup": 167
},
{
"id": "mp-754436",
"created_at": "2022-09-04T14:46:26.393052Z",
"structure_string": "Li3 Y1 Ni2 O6\n1.0\n2.627015 4.618840 0.056417\n-2.628261 4.619604 -0.060644\n-1.690780 -0.002042 4.943815\nLi Y Ni O\n3 1 2 6\ndirect\n0.192119 0.191921 0.500012 Li\n0.499991 0.499991 0.500000 Li\n0.807876 0.808075 0.499987 Li\n0.999995 0.999996 0.999999 Y\n0.333893 0.333872 0.000004 Ni\n0.666159 0.666175 0.000002 Ni\n0.293835 0.706494 0.763042 O\n0.074678 0.562720 0.231544 O\n0.437466 0.924882 0.231734 O\n0.925340 0.437257 0.768448 O\n0.562510 0.075138 0.768271 O\n0.706137 0.293478 0.236958 O\n",
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"formula_full": "Li3 Y1 Ni2 O6",
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{
"id": "mp-754437",
"created_at": "2022-09-04T14:44:03.167875Z",
"structure_string": "Na6 Co4 O8\n1.0\n2.872366 -4.051496 0.000000\n2.872366 4.051496 0.000000\n0.000000 0.000000 10.534349\nNa Co O\n6 4 8\ndirect\n0.646142 0.353858 0.061548 Na\n0.646142 0.353858 0.438452 Na\n0.353858 0.646142 0.561548 Na\n0.316271 0.683729 0.250000 Na\n0.683729 0.316271 0.750000 Na\n0.353858 0.646142 0.938452 Na\n0.000000 0.000000 0.000000 Co\n0.932238 0.067762 0.250000 Co\n0.000000 0.000000 0.500000 Co\n0.067762 0.932238 0.750000 Co\n0.140057 0.302526 0.114133 O\n0.140057 0.302526 0.385867 O\n0.302526 0.140057 0.885867 O\n0.302526 0.140057 0.614133 O\n0.697474 0.859943 0.385867 O\n0.697474 0.859943 0.114133 O\n0.859943 0.697474 0.614133 O\n0.859943 0.697474 0.885867 O\n",
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"volume": 245.18443123749742,
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"formula_full": "Na6 Co4 O8",
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"spacegroup": 63
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{
"id": "mp-754438",
"created_at": "2022-09-04T14:44:23.562793Z",
"structure_string": "Na4 Ni4 O6\n1.0\n-0.000085 5.769132 -0.000082\n2.953027 -0.000119 5.292495\n5.822089 -0.000083 -0.163598\nNa Ni O\n4 4 6\ndirect\n0.657596 0.899040 0.239164 Na\n0.842430 0.399037 0.739178 Na\n0.157594 0.600958 0.260819 Na\n0.342397 0.100965 0.760825 Na\n0.867557 0.920875 0.736566 Ni\n0.632466 0.420827 0.236648 Ni\n0.367565 0.579125 0.763382 Ni\n0.132400 0.079132 0.263390 Ni\n0.500014 0.500009 0.499998 O\n0.999983 0.000012 0.999986 O\n0.081365 0.756759 0.594457 O\n0.418624 0.256758 0.094470 O\n0.581351 0.743247 0.905557 O\n0.918659 0.243257 0.405561 O\n",
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"density": 3.8878111658499566,
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"volume": 180.55356013981236,
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"formula_full": "Na4 Ni4 O6",
"formula_reduced": "Na2Ni2O3",
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{
"id": "mp-754440",
"created_at": "2022-09-04T14:41:11.022623Z",
"structure_string": "Li4 Mn1 Cr5 O12\n1.0\n4.430969 2.565052 0.000000\n-4.430969 2.565052 0.000000\n0.000000 0.025380 10.103155\nLi Mn Cr O\n4 1 5 12\ndirect\n0.847743 0.347156 0.250700 Li\n0.652844 0.152257 0.749300 Li\n0.347156 0.847743 0.250700 Li\n0.152257 0.652844 0.749300 Li\n0.000000 0.000000 0.000000 Mn\n0.834867 0.165133 0.500000 Cr\n0.336569 0.663431 0.000000 Cr\n0.663431 0.336569 0.000000 Cr\n0.165133 0.834867 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.994431 0.327291 0.894880 O\n0.672709 0.005569 0.105120 O\n0.835588 0.492178 0.606848 O\n0.492178 0.835588 0.606848 O\n0.507822 0.164412 0.393152 O\n0.830907 0.830907 0.405403 O\n0.164412 0.507822 0.393152 O\n0.327291 0.994431 0.894880 O\n0.679058 0.679058 0.901309 O\n0.005569 0.672709 0.105120 O\n0.320942 0.320942 0.098691 O\n0.169093 0.169093 0.594597 O\n",
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"formula_full": "Li4 Mn1 Cr5 O12",
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{
"id": "mp-754441",
"created_at": "2022-09-04T14:43:24.340294Z",
"structure_string": "Mn8 O12 F4\n1.0\n-4.573335 0.040753 0.000154\n-0.081412 9.132240 -3.035729\n0.000298 0.004026 -6.059030\nMn O F\n8 12 4\ndirect\n0.471206 0.238490 0.628306 Mn\n0.521812 0.263119 0.121428 Mn\n0.508913 0.743919 0.383992 Mn\n0.529529 0.753902 0.864229 Mn\n0.990997 0.994964 0.504074 Mn\n0.010971 0.497504 0.747783 Mn\n0.969800 0.005466 0.996145 Mn\n0.002692 0.500915 0.252894 Mn\n0.812118 0.408586 0.045886 O\n0.804336 0.901652 0.797912 O\n0.806520 0.902149 0.298181 O\n0.683775 0.156061 0.924064 O\n0.689792 0.153957 0.421547 O\n0.700205 0.650868 0.672966 O\n0.694278 0.655509 0.171306 O\n0.305798 0.343221 0.828470 O\n0.314865 0.844840 0.576469 O\n0.304366 0.344877 0.327597 O\n0.192237 0.596594 0.451496 O\n0.185729 0.090525 0.705518 O\n0.779500 0.389616 0.555637 F\n0.301760 0.851708 0.076302 F\n0.215678 0.609672 0.946684 F\n0.203124 0.101887 0.201110 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.643943788052083,
"density_atomic": 0.09486987282277172,
"volume": 252.9780981664735,
"volume_molar": 6.347790484815005,
"formula_full": "Mn8 O12 F4",
"formula_reduced": "Mn2O3F",
"formula_anonymous": "AB2C3",
"energy": -189.04627893,
"energy_per_atom": -7.87692828875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.61027893,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9935866,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.524000Z",
"spacegroup": 1
}
]
}