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{
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"results": [
{
"id": "mp-775226",
"created_at": "2022-09-04T14:47:06.304136Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n9.047866 0.000000 0.000000\n0.000000 5.323131 0.000000\n0.000000 0.354152 10.356518\nLi Mn B O\n4 8 8 24\ndirect\n0.997049 0.133838 0.916840 Li\n0.518253 0.370118 0.666663 Li\n0.481747 0.370118 0.166663 Li\n0.002951 0.133838 0.416840 Li\n0.805388 0.649420 0.874404 Mn\n0.852041 0.347598 0.623978 Mn\n0.697014 0.857745 0.131635 Mn\n0.654207 0.154437 0.387701 Mn\n0.302986 0.857745 0.631635 Mn\n0.345793 0.154437 0.887701 Mn\n0.194612 0.649420 0.374404 Mn\n0.147959 0.347598 0.123978 Mn\n0.851632 0.658671 0.370786 B\n0.648831 0.846198 0.636998 B\n0.812350 0.320770 0.118228 B\n0.686846 0.175960 0.873404 B\n0.351169 0.846198 0.136998 B\n0.148368 0.658671 0.870786 B\n0.313154 0.175960 0.373404 B\n0.187650 0.320770 0.618228 B\n0.981479 0.782284 0.382140 O\n0.771869 0.710258 0.689967 O\n0.802029 0.568169 0.068553 O\n0.939213 0.190814 0.110369 O\n0.833513 0.408840 0.415020 O\n0.698682 0.939250 0.935714 O\n0.727781 0.789153 0.316932 O\n0.822492 0.292453 0.838051 O\n0.517696 0.727604 0.627601 O\n0.680499 0.213588 0.166010 O\n0.670837 0.095338 0.593378 O\n0.482304 0.727604 0.127601 O\n0.556682 0.288169 0.851584 O\n0.301318 0.939250 0.435714 O\n0.272219 0.789153 0.816932 O\n0.443318 0.288169 0.351584 O\n0.228131 0.710258 0.189967 O\n0.319501 0.213588 0.666010 O\n0.329163 0.095338 0.093378 O\n0.197971 0.568169 0.568553 O\n0.018521 0.782284 0.882140 O\n0.166487 0.408840 0.915020 O\n0.177508 0.292453 0.338051 O\n0.060787 0.190814 0.610369 O\n",
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"volume": 498.8007277579088,
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"formula_full": "Li4 Mn8 B8 O24",
"formula_reduced": "LiMn2(BO3)2",
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"updated_at": "2021-11-28T01:37:55.757000Z",
"spacegroup": 7
},
{
"id": "mp-1181340",
"created_at": "2022-09-04T14:44:20.021374Z",
"structure_string": "Fe3 O4\n1.0\n3.058813 0.000000 0.000000\n0.000000 5.142692 0.000000\n0.000000 1.363369 5.044585\nFe O\n3 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.212548 0.281523 O\n0.500000 0.736901 0.276114 O\n0.000000 0.787452 0.718477 O\n0.500000 0.263099 0.723886 O\n",
"nsites": 7,
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"elements": [
"Fe",
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],
"chemical_system": "Fe-O",
"density": 4.844984141501324,
"density_atomic": 0.08821230160729081,
"volume": 79.3540115432318,
"volume_molar": 6.826871819771526,
"formula_full": "Fe3 O4",
"formula_reduced": "Fe3O4",
"formula_anonymous": "A3B4",
"energy": -55.84925787,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.379000Z",
"spacegroup": 10
},
{
"id": "mp-753638",
"created_at": "2022-09-04T14:47:12.903353Z",
"structure_string": "Li3 Nb2 Fe3 O10\n1.0\n5.260567 0.000000 0.000000\n-1.090181 5.247671 0.000000\n-2.518788 -2.020632 7.391669\nLi Nb Fe O\n3 2 3 10\ndirect\n0.875683 0.318233 0.416799 Li\n0.330507 0.398849 0.763183 Li\n0.671581 0.612818 0.216545 Li\n0.735361 0.054480 0.688239 Nb\n0.256717 0.914330 0.311295 Nb\n0.500748 0.002023 0.000385 Fe\n0.904956 0.663568 0.881799 Fe\n0.107717 0.316574 0.104411 Fe\n0.926745 0.396273 0.675639 O\n0.480700 0.212277 0.226537 O\n0.341280 0.121977 0.549908 O\n0.687085 0.304920 0.921709 O\n0.904863 0.961972 0.158078 O\n0.101950 0.041590 0.860882 O\n0.310626 0.689223 0.073774 O\n0.660773 0.864913 0.447385 O\n0.543830 0.781619 0.787984 O\n0.067706 0.570344 0.313690 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Fe",
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],
"chemical_system": "Fe-Li-Nb-O",
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"density_atomic": 0.08821264384014314,
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"volume_molar": 6.8268453340013036,
"formula_full": "Li3 Nb2 Fe3 O10",
"formula_reduced": "Li3Nb2Fe3O10",
"formula_anonymous": "A2B3C3D10",
"energy": -142.68167224,
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"updated_at": "2021-11-28T01:37:57.910000Z",
"spacegroup": 1
},
{
"id": "mp-760369",
"created_at": "2022-09-04T14:41:27.357950Z",
"structure_string": "Mn8 O8 F8\n1.0\n4.665079 0.000000 0.000000\n0.126618 7.638461 0.000000\n0.184628 0.692871 7.634973\nMn O F\n8 8 8\ndirect\n0.482329 0.690832 0.940916 Mn\n0.434685 0.291757 0.056975 Mn\n0.487164 0.209392 0.468422 Mn\n0.567476 0.803418 0.549208 Mn\n0.014312 0.940687 0.194887 Mn\n0.031618 0.555578 0.289398 Mn\n0.013533 0.464511 0.709784 Mn\n0.986476 0.061459 0.792044 Mn\n0.198366 0.096282 0.013033 O\n0.242344 0.732605 0.141660 O\n0.208829 0.244697 0.660437 O\n0.263577 0.339751 0.276252 O\n0.250289 0.489400 0.906658 O\n0.737095 0.658158 0.734254 O\n0.730455 0.028290 0.601226 O\n0.810034 0.762767 0.342694 O\n0.285732 0.604565 0.516382 F\n0.302641 0.963653 0.405474 F\n0.259830 0.852756 0.746489 F\n0.727615 0.136167 0.239962 F\n0.715654 0.488999 0.103201 F\n0.793783 0.419207 0.484145 F\n0.712284 0.268197 0.858060 F\n0.743879 0.896873 0.968436 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.3913650955166155,
"density_atomic": 0.08821427474864538,
"volume": 272.064811147456,
"volume_molar": 6.826719119053322,
"formula_full": "Mn8 O8 F8",
"formula_reduced": "MnOF",
"formula_anonymous": "ABC",
"energy": -183.92727853,
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"updated_at": "2021-11-28T01:35:22.677000Z",
"spacegroup": 1
},
{
"id": "mp-721584",
"created_at": "2022-09-04T14:45:07.793179Z",
"structure_string": "B10 H16 N2 O24\n1.0\n4.345463 5.884806 0.000000\n-4.345463 5.884806 0.000000\n0.000000 0.421203 11.525608\nB H N O\n10 16 2 24\ndirect\n0.778152 0.221848 0.750000 B\n0.221848 0.778152 0.250000 B\n0.628387 0.267737 0.553725 B\n0.732263 0.371613 0.946275 B\n0.371613 0.732263 0.446275 B\n0.267737 0.628387 0.053725 B\n0.962451 0.243106 0.565753 B\n0.756894 0.037549 0.934247 B\n0.037549 0.756894 0.434247 B\n0.243106 0.962451 0.065753 B\n0.198352 0.131555 0.742552 H\n0.868445 0.801648 0.757448 H\n0.801648 0.868445 0.257448 H\n0.131555 0.198352 0.242552 H\n0.417950 0.122237 0.740758 H\n0.877763 0.582050 0.759242 H\n0.582050 0.877763 0.259242 H\n0.122237 0.417950 0.240758 H\n0.109561 0.281310 0.424949 H\n0.718690 0.890439 0.075051 H\n0.890439 0.718690 0.575051 H\n0.281310 0.109561 0.924949 H\n0.359521 0.267160 0.515386 H\n0.732840 0.640479 0.984614 H\n0.640479 0.732840 0.484614 H\n0.267160 0.359521 0.015386 H\n0.320733 0.679267 0.750000 N\n0.679267 0.320733 0.250000 N\n0.481672 0.278887 0.481730 O\n0.721113 0.518328 0.018270 O\n0.518328 0.721113 0.518270 O\n0.278887 0.481672 0.981730 O\n0.800849 0.268621 0.501463 O\n0.731379 0.199151 0.998537 O\n0.199151 0.731379 0.498537 O\n0.268621 0.800849 0.001463 O\n0.128089 0.252131 0.510852 O\n0.747869 0.871911 0.989148 O\n0.871911 0.747869 0.489148 O\n0.252131 0.128089 0.010852 O\n0.612992 0.251026 0.673543 O\n0.748974 0.387008 0.826457 O\n0.387008 0.748974 0.326457 O\n0.251026 0.612992 0.173543 O\n0.959378 0.206511 0.684169 O\n0.793489 0.040622 0.815831 O\n0.040622 0.793489 0.315831 O\n0.206511 0.959378 0.184169 O\n0.320358 0.077189 0.783365 O\n0.922811 0.679642 0.716635 O\n0.679642 0.922811 0.216635 O\n0.077189 0.320358 0.283365 O\n",
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"elements": [
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"H",
"N",
"O"
],
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"density_atomic": 0.08821476806054247,
"volume": 589.4704610492429,
"volume_molar": 6.826680942885842,
"formula_full": "B10 H16 N2 O24",
"formula_reduced": "B5H8NO12",
"formula_anonymous": "AB5C8D12",
"energy": -344.78202802,
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"updated_at": "2021-11-28T01:36:45.203000Z",
"spacegroup": 15
},
{
"id": "mp-555420",
"created_at": "2022-09-04T14:40:24.329184Z",
"structure_string": "Na8 Li8 Ti24 O56\n1.0\n5.668051 -8.315018 0.000000\n5.668051 8.315018 0.000000\n0.000000 0.000000 11.544930\nNa Li Ti O\n8 8 24 56\ndirect\n0.380403 0.380403 0.124786 Na\n0.881071 0.881071 0.870576 Na\n0.618929 0.618929 0.370576 Na\n0.119597 0.119597 0.624786 Na\n0.619597 0.619597 0.875214 Na\n0.880403 0.880403 0.375214 Na\n0.118929 0.118929 0.129424 Na\n0.381071 0.381071 0.629424 Na\n0.566328 0.933463 0.874841 Li\n0.433463 0.066328 0.625158 Li\n0.566537 0.933672 0.374842 Li\n0.933672 0.566537 0.374842 Li\n0.433672 0.066537 0.125158 Li\n0.066537 0.433672 0.125158 Li\n0.066328 0.433463 0.625158 Li\n0.933463 0.566328 0.874842 Li\n0.250652 0.749348 0.000000 Ti\n0.768088 0.986117 0.625810 Ti\n0.731912 0.513883 0.125810 Ti\n0.485841 0.268103 0.376233 Ti\n0.268103 0.485841 0.376233 Ti\n0.249348 0.750652 0.500000 Ti\n0.768103 0.985841 0.123767 Ti\n0.750652 0.249348 0.500000 Ti\n0.731897 0.514159 0.623767 Ti\n0.513883 0.731912 0.125810 Ti\n0.250101 0.750101 0.750000 Ti\n0.750101 0.250101 0.750000 Ti\n0.486117 0.268088 0.874190 Ti\n0.749899 0.249899 0.250000 Ti\n0.013883 0.231912 0.374190 Ti\n0.249899 0.749899 0.250000 Ti\n0.268088 0.486117 0.874190 Ti\n0.749348 0.250652 0.000000 Ti\n0.985841 0.768103 0.123767 Ti\n0.231897 0.014159 0.876233 Ti\n0.514159 0.731897 0.623767 Ti\n0.014159 0.231897 0.876233 Ti\n0.231912 0.013883 0.374190 Ti\n0.986117 0.768088 0.625810 Ti\n0.379934 0.851850 0.125024 O\n0.367728 0.630977 0.749562 O\n0.356617 0.144089 0.263437 O\n0.620525 0.148089 0.374992 O\n0.648150 0.120066 0.625024 O\n0.631931 0.368069 0.500000 O\n0.879475 0.351911 0.874992 O\n0.379475 0.851911 0.625008 O\n0.132272 0.869023 0.249562 O\n0.143472 0.356651 0.986752 O\n0.143349 0.356528 0.486752 O\n0.084501 0.084501 0.374272 O\n0.856617 0.644089 0.236563 O\n0.355911 0.143383 0.763437 O\n0.630977 0.367728 0.749562 O\n0.148150 0.620066 0.874976 O\n0.415499 0.415499 0.874272 O\n0.869023 0.132272 0.249562 O\n0.148089 0.620525 0.374992 O\n0.856651 0.643472 0.513248 O\n0.632272 0.369023 0.250438 O\n0.368069 0.631931 0.500000 O\n0.915499 0.915499 0.625728 O\n0.131441 0.868559 0.500000 O\n0.369023 0.632272 0.250438 O\n0.131931 0.868069 0.000000 O\n0.643383 0.855911 0.736563 O\n0.368559 0.631441 0.000000 O\n0.856528 0.643349 0.013248 O\n0.084502 0.084502 0.875695 O\n0.851850 0.379934 0.125024 O\n0.143383 0.355911 0.763437 O\n0.879934 0.351850 0.374976 O\n0.120066 0.648150 0.625024 O\n0.351850 0.879934 0.374976 O\n0.120525 0.648089 0.125008 O\n0.356528 0.143349 0.486752 O\n0.415498 0.415498 0.375695 O\n0.868559 0.131441 0.500000 O\n0.867728 0.130977 0.750438 O\n0.584501 0.584501 0.125728 O\n0.144089 0.356617 0.263437 O\n0.643349 0.856528 0.013248 O\n0.644089 0.856617 0.236563 O\n0.356651 0.143472 0.986752 O\n0.851911 0.379475 0.625008 O\n0.584502 0.584502 0.624305 O\n0.631441 0.368559 0.000000 O\n0.868069 0.131931 0.000000 O\n0.855911 0.643383 0.736563 O\n0.648089 0.120525 0.125008 O\n0.130977 0.867728 0.750438 O\n0.351911 0.879475 0.874992 O\n0.915498 0.915498 0.124305 O\n0.643472 0.856651 0.513248 O\n0.620066 0.148150 0.874976 O\n",
"nsites": 96,
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"elements": [
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],
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"volume": 1088.2238570237541,
"volume_molar": 6.826497130611627,
"formula_full": "Na8 Li8 Ti24 O56",
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"formula_anonymous": "ABC3D7",
"energy": -800.57234393,
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"spacegroup": 64
},
{
"id": "mp-1199996",
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],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.000351927396415,
"density_atomic": 0.08822134685920145,
"volume": 906.8100051530332,
"volume_molar": 6.826171867009864,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -612.7112682500001,
"energy_per_atom": -7.658890853125001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -566.19926825,
"band_gap": 0.2604000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9999098,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.155000Z",
"spacegroup": 1
}
]
}