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{
"id": "mp-26851",
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"structure_string": "Li8 Cu4 P4 O16\n1.0\n6.203594 0.000000 0.000000\n0.000000 5.132195 0.000000\n0.000000 0.121174 10.858379\nLi Cu P O\n8 4 4 16\ndirect\n0.252873 0.203661 0.338561 Li\n0.747127 0.203661 0.338561 Li\n0.000000 0.804410 0.427371 Li\n0.751305 0.802337 0.658138 Li\n0.000000 0.695569 0.923336 Li\n0.743937 0.303207 0.837633 Li\n0.256063 0.303207 0.837633 Li\n0.248695 0.802337 0.658138 Li\n0.500000 0.225201 0.119455 Cu\n0.696585 0.749177 0.168292 Cu\n0.303415 0.749177 0.168292 Cu\n0.500000 0.248222 0.607030 Cu\n0.500000 0.796368 0.893680 P\n0.000000 0.310723 0.585000 P\n0.500000 0.691330 0.414493 P\n0.000000 0.189962 0.083402 P\n0.199074 0.284053 0.159718 O\n0.800926 0.284053 0.159718 O\n0.000000 0.885922 0.078337 O\n0.199738 0.202470 0.657950 O\n0.000000 0.306318 0.951232 O\n0.291241 0.806053 0.351302 O\n0.707928 0.697399 0.828319 O\n0.292072 0.697399 0.828319 O\n0.500000 0.098307 0.898513 O\n0.800262 0.202470 0.657950 O\n0.000000 0.613346 0.585590 O\n0.500000 0.770045 0.551371 O\n0.000000 0.206840 0.451633 O\n0.500000 0.389572 0.404116 O\n0.708759 0.806053 0.351302 O\n0.500000 0.671150 0.025615 O\n",
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],
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"formula_full": "Li8 Cu4 P4 O16",
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"spacegroup": 6
},
{
"id": "mp-1220279",
"created_at": "2022-09-04T14:48:27.673500Z",
"structure_string": "Nd1 Fe10 Mo2 N1\n1.0\n0.000000 0.000000 4.852915\n-4.323710 4.343231 2.426457\n-4.323710 -4.343231 -2.426457\nNd Fe Mo N\n1 10 2 1\ndirect\n0.000000 0.000000 0.000000 Nd\n0.720757 0.779243 0.220757 Fe\n0.279243 0.220757 0.779243 Fe\n0.500000 0.777468 0.777468 Fe\n0.500000 0.222532 0.222532 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.639162 0.360838 0.639162 Fe\n0.360838 0.639162 0.360838 Fe\n0.000000 0.360343 0.360343 Mo\n0.000000 0.639657 0.639657 Mo\n0.500000 0.000000 0.000000 N\n",
"nsites": 14,
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"elements": [
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],
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"density": 8.27769619110915,
"density_atomic": 0.07681143340477044,
"volume": 182.2645324977169,
"volume_molar": 7.84016193040604,
"formula_full": "Nd1 Fe10 Mo2 N1",
"formula_reduced": "NdFe10Mo2N",
"formula_anonymous": "ABC2D10",
"energy": -120.74026407000002,
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"updated_at": "2021-11-28T01:39:18.259000Z",
"spacegroup": 71
},
{
"id": "mp-1174326",
"created_at": "2022-09-04T14:48:27.671202Z",
"structure_string": "Li8 Mn6 O14\n1.0\n2.992821 0.000000 0.000000\n0.145863 8.183370 0.000000\n0.764952 2.068332 10.505479\nLi Mn O\n8 6 14\ndirect\n0.718902 0.856248 0.568362 Li\n0.422234 0.700288 0.142001 Li\n0.131965 0.568363 0.723488 Li\n0.281098 0.143752 0.431638 Li\n0.000000 0.000000 0.000000 Li\n0.868035 0.431637 0.276512 Li\n0.577766 0.299712 0.857999 Li\n0.000000 0.500000 0.000000 Li\n0.564419 0.774841 0.861999 Mn\n0.435581 0.225159 0.138001 Mn\n0.286339 0.642587 0.427346 Mn\n0.713661 0.357413 0.572654 Mn\n0.133753 0.069945 0.718364 Mn\n0.866247 0.930055 0.281636 Mn\n0.111438 0.825235 0.731156 O\n0.887895 0.688110 0.287212 O\n0.580338 0.554318 0.853873 O\n0.741355 0.113805 0.575710 O\n0.461470 0.975442 0.147647 O\n0.316798 0.399960 0.434321 O\n0.967894 0.245386 0.019177 O\n0.258645 0.886195 0.424290 O\n0.032106 0.754614 0.980823 O\n0.683202 0.600040 0.565679 O\n0.888562 0.174765 0.268844 O\n0.538530 0.024558 0.852353 O\n0.419662 0.445682 0.146127 O\n0.112105 0.311890 0.712788 O\n",
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],
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"density": 3.931362024711654,
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"volume": 257.2934848312189,
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"formula_full": "Li8 Mn6 O14",
"formula_reduced": "Li4Mn3O7",
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"energy": -198.89881031,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:22.798000Z",
"spacegroup": 2
},
{
"id": "mp-1215294",
"created_at": "2022-09-04T14:48:27.668998Z",
"structure_string": "Zr1 Ti1 Pb2 O6\n1.0\n4.165606 0.000000 0.000000\n0.092809 4.229387 0.000000\n0.064696 0.112092 8.110013\nZr Ti Pb O\n1 1 2 6\ndirect\n0.536046 0.539006 0.266029 Zr\n0.509631 0.515532 0.766427 Ti\n0.991788 0.983881 0.985085 Pb\n0.987835 0.981961 0.509067 Pb\n0.047361 0.586522 0.286671 O\n0.066709 0.581496 0.777792 O\n0.570660 0.591571 0.010628 O\n0.568634 0.587099 0.537518 O\n0.565849 0.059451 0.286372 O\n0.562887 0.086082 0.778110 O\n",
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"elements": [
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"Pb",
"O"
],
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"density": 7.548187176321513,
"density_atomic": 0.06998787917108754,
"volume": 142.88188352664167,
"volume_molar": 8.604548146513615,
"formula_full": "Zr1 Ti1 Pb2 O6",
"formula_reduced": "ZrTi(PbO3)2",
"formula_anonymous": "ABC2D6",
"energy": -81.30514585,
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"energy_uncorrected": -77.18314585,
"band_gap": 2.753,
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"total_magnetization": 2.15e-05,
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"updated_at": "2021-11-28T01:39:18.957000Z",
"spacegroup": 1
},
{
"id": "mp-27026",
"created_at": "2022-09-04T14:48:27.662048Z",
"structure_string": "Mn4 P10 O32\n1.0\n6.691871 0.000000 0.000000\n0.000000 4.984964 0.000000\n0.000000 0.034062 19.077244\nMn P O\n4 10 32\ndirect\n0.177123 0.253180 0.093888 Mn\n0.177123 0.746820 0.406112 Mn\n0.822877 0.253180 0.593888 Mn\n0.822877 0.746820 0.906112 Mn\n0.874285 0.240512 0.424008 P\n0.457125 0.257562 0.369292 P\n0.256449 0.000000 0.250000 P\n0.457125 0.742438 0.130708 P\n0.125715 0.240512 0.924008 P\n0.542875 0.257562 0.869292 P\n0.743551 0.000000 0.750000 P\n0.874285 0.759488 0.075992 P\n0.125715 0.759488 0.575992 P\n0.542875 0.742438 0.630708 P\n0.417993 0.551789 0.384285 O\n0.786896 0.656955 0.007745 O\n0.947921 0.051028 0.071787 O\n0.353753 0.942213 0.083479 O\n0.213104 0.343045 0.992255 O\n0.052079 0.948972 0.928213 O\n0.646247 0.057787 0.916521 O\n0.582007 0.551789 0.884285 O\n0.977281 0.427796 0.887495 O\n0.309131 0.218522 0.867641 O\n0.862233 0.849988 0.804202 O\n0.590839 0.202558 0.788021 O\n0.590839 0.797442 0.711979 O\n0.862233 0.150012 0.695798 O\n0.309131 0.781478 0.632359 O\n0.977281 0.572204 0.612505 O\n0.582007 0.448211 0.615715 O\n0.646247 0.942213 0.583479 O\n0.052079 0.051028 0.571787 O\n0.213104 0.656955 0.507745 O\n0.022719 0.572204 0.112505 O\n0.947921 0.948972 0.428213 O\n0.353753 0.057787 0.416521 O\n0.786896 0.343045 0.492255 O\n0.022719 0.427796 0.387495 O\n0.690869 0.218522 0.367641 O\n0.137767 0.849988 0.304202 O\n0.409161 0.202558 0.288021 O\n0.409161 0.797442 0.211979 O\n0.137767 0.150012 0.195798 O\n0.690869 0.781478 0.132359 O\n0.417993 0.448211 0.115715 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
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"P",
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],
"chemical_system": "Mn-O-P",
"density": 2.717508373404628,
"density_atomic": 0.07228240773688013,
"volume": 636.3927467309553,
"volume_molar": 8.33140586838444,
"formula_full": "Mn4 P10 O32",
"formula_reduced": "Mn2P5O16",
"formula_anonymous": "A2B5C16",
"energy": -362.00190613,
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"updated_at": "2021-11-28T01:39:51.310000Z",
"spacegroup": 13
},
{
"id": "mp-2545",
"created_at": "2022-09-04T14:48:27.659646Z",
"structure_string": "Yb1 Hg1\n1.0\n3.754500 0.000000 0.000000\n0.000000 3.754500 0.000000\n0.000000 0.000000 3.754500\nYb Hg\n1 1\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Hg\n",
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],
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"spacegroup": 221
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{
"id": "mp-732003",
"created_at": "2022-09-04T14:48:27.659569Z",
"structure_string": "K12 Be12 B12 P24 O100\n1.0\n12.718496 0.000000 0.000000\n0.000000 12.718496 0.000000\n0.000000 0.000000 12.718496\nK Be B P O\n12 12 12 24 100\ndirect\n0.900401 0.900401 0.900401 K\n0.099599 0.400401 0.599599 K\n0.400401 0.599599 0.099599 K\n0.599599 0.099599 0.400401 K\n0.650401 0.849599 0.150401 K\n0.849599 0.150401 0.650401 K\n0.349599 0.349599 0.349599 K\n0.150401 0.650401 0.849599 K\n0.875000 0.375000 0.125000 K\n0.375000 0.125000 0.875000 K\n0.125000 0.875000 0.375000 K\n0.625000 0.625000 0.625000 K\n0.933688 0.875000 0.183688 Be\n0.816312 0.433688 0.625000 Be\n0.375000 0.316312 0.066312 Be\n0.433688 0.625000 0.816312 Be\n0.316312 0.066312 0.375000 Be\n0.875000 0.183688 0.933688 Be\n0.066312 0.375000 0.316312 Be\n0.183688 0.933688 0.875000 Be\n0.625000 0.816312 0.433688 Be\n0.566312 0.125000 0.683688 Be\n0.683688 0.566312 0.125000 Be\n0.125000 0.683688 0.566312 Be\n0.109206 0.625000 0.140794 B\n0.859206 0.609206 0.875000 B\n0.125000 0.359206 0.890794 B\n0.609206 0.875000 0.859206 B\n0.359206 0.890794 0.125000 B\n0.625000 0.140794 0.109206 B\n0.890794 0.125000 0.359206 B\n0.140794 0.109206 0.625000 B\n0.875000 0.859206 0.609206 B\n0.390794 0.375000 0.640794 B\n0.640794 0.390794 0.375000 B\n0.375000 0.640794 0.390794 B\n0.838559 0.089614 0.143709 P\n0.856291 0.338559 0.410386 P\n0.589614 0.356291 0.161441 P\n0.338559 0.410386 0.856291 P\n0.356291 0.161441 0.589614 P\n0.089614 0.143709 0.838559 P\n0.161441 0.589614 0.356291 P\n0.143709 0.838559 0.089614 P\n0.410386 0.856291 0.338559 P\n0.661441 0.910386 0.643709 P\n0.643709 0.661441 0.910386 P\n0.910386 0.643709 0.661441 P\n0.893709 0.660386 0.088559 P\n0.911441 0.393709 0.839614 P\n0.160386 0.411441 0.106291 P\n0.393709 0.839614 0.911441 P\n0.411441 0.106291 0.160386 P\n0.660386 0.088559 0.893709 P\n0.106291 0.160386 0.411441 P\n0.088559 0.893709 0.660386 P\n0.839614 0.911441 0.393709 P\n0.606291 0.339614 0.588559 P\n0.588559 0.606291 0.339614 P\n0.339614 0.588559 0.606291 P\n0.878617 0.772496 0.128580 O\n0.871420 0.378617 0.727504 O\n0.272496 0.371420 0.121383 O\n0.378617 0.727504 0.871420 O\n0.371420 0.121383 0.272496 O\n0.772496 0.128580 0.878617 O\n0.121383 0.272496 0.371420 O\n0.128580 0.878617 0.772496 O\n0.727504 0.871420 0.378617 O\n0.621383 0.227504 0.628580 O\n0.628580 0.621383 0.227504 O\n0.227504 0.628580 0.621383 O\n0.878580 0.977504 0.128617 O\n0.871383 0.378580 0.522496 O\n0.477504 0.371383 0.121420 O\n0.378580 0.522496 0.871383 O\n0.371383 0.121420 0.477504 O\n0.977504 0.128617 0.878580 O\n0.121420 0.477504 0.371383 O\n0.128617 0.878580 0.977504 O\n0.522496 0.871383 0.378580 O\n0.621420 0.022496 0.628617 O\n0.628617 0.621420 0.022496 O\n0.022496 0.628617 0.621420 O\n0.807949 0.585281 0.121734 O\n0.878266 0.307949 0.914719 O\n0.085281 0.378266 0.192051 O\n0.307949 0.914719 0.878266 O\n0.378266 0.192051 0.085281 O\n0.585281 0.121734 0.807949 O\n0.192051 0.085281 0.378266 O\n0.121734 0.807949 0.585281 O\n0.914719 0.878266 0.307949 O\n0.692051 0.414719 0.621734 O\n0.621734 0.692051 0.414719 O\n0.414719 0.621734 0.692051 O\n0.871734 0.164719 0.057949 O\n0.942051 0.371734 0.335281 O\n0.664719 0.442051 0.128266 O\n0.371734 0.335281 0.942051 O\n0.442051 0.128266 0.664719 O\n0.164719 0.057949 0.871734 O\n0.128266 0.664719 0.442051 O\n0.057949 0.871734 0.164719 O\n0.335281 0.942051 0.371734 O\n0.628266 0.835281 0.557949 O\n0.557949 0.628266 0.835281 O\n0.835281 0.557949 0.628266 O\n0.899365 0.672621 0.964554 O\n0.035446 0.399364 0.827379 O\n0.172621 0.535446 0.100635 O\n0.399364 0.827379 0.035446 O\n0.535446 0.100635 0.172621 O\n0.672621 0.964554 0.899365 O\n0.100635 0.172621 0.535446 O\n0.964554 0.899365 0.672621 O\n0.827379 0.035446 0.399364 O\n0.600635 0.327379 0.464554 O\n0.464554 0.600635 0.327379 O\n0.327379 0.464554 0.600635 O\n0.714554 0.077379 0.149364 O\n0.850635 0.214554 0.422621 O\n0.577379 0.350635 0.285446 O\n0.214554 0.422621 0.850635 O\n0.350635 0.285446 0.577379 O\n0.077379 0.149364 0.714554 O\n0.285446 0.577379 0.350635 O\n0.149364 0.714554 0.077379 O\n0.422621 0.850635 0.214554 O\n0.785446 0.922621 0.649364 O\n0.649364 0.785446 0.922621 O\n0.922621 0.649364 0.785446 O\n0.872854 0.144701 0.247659 O\n0.752341 0.372854 0.355299 O\n0.644701 0.252341 0.127146 O\n0.372854 0.355299 0.752341 O\n0.252341 0.127146 0.644701 O\n0.144701 0.247659 0.872854 O\n0.127146 0.644701 0.252341 O\n0.247659 0.872854 0.144701 O\n0.355299 0.752341 0.372854 O\n0.627146 0.855299 0.747659 O\n0.747659 0.627146 0.855299 O\n0.855299 0.747659 0.627146 O\n0.997659 0.605299 0.122854 O\n0.877146 0.497659 0.894701 O\n0.105299 0.377146 0.002341 O\n0.497659 0.894701 0.877146 O\n0.377146 0.002341 0.105299 O\n0.605299 0.122854 0.997659 O\n0.002341 0.105299 0.377146 O\n0.122854 0.997659 0.605299 O\n0.894701 0.877146 0.497659 O\n0.502341 0.394701 0.622854 O\n0.622854 0.502341 0.394701 O\n0.394701 0.622854 0.502341 O\n0.625000 0.375000 0.875000 O\n0.125000 0.125000 0.125000 O\n0.875000 0.625000 0.375000 O\n0.375000 0.875000 0.625000 O\n",
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