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{
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"results": [
{
"id": "mp-756759",
"created_at": "2022-09-04T14:39:43.688729Z",
"structure_string": "Li7 Fe7 Si1 O16\n1.0\n5.127641 0.000000 0.000000\n0.039434 5.612986 0.000000\n0.036760 0.022359 12.911363\nLi Fe Si O\n7 7 1 16\ndirect\n0.008234 0.079103 0.437847 Li\n0.505934 0.421048 0.689136 Li\n0.506246 0.422746 0.185925 Li\n0.005877 0.576536 0.309577 Li\n0.993314 0.554861 0.816424 Li\n0.509188 0.918697 0.564523 Li\n0.515907 0.923749 0.059955 Li\n0.997483 0.090060 0.690044 Fe\n0.003516 0.090730 0.183756 Fe\n0.503659 0.411265 0.437084 Fe\n0.000957 0.584946 0.564103 Fe\n0.983348 0.576369 0.058744 Fe\n0.520474 0.905002 0.815248 Fe\n0.509355 0.911988 0.310728 Fe\n0.994737 0.087722 0.938604 Si\n0.681703 0.045212 0.934719 O\n0.612489 0.083325 0.432122 O\n0.630950 0.084625 0.692650 O\n0.633344 0.082140 0.191651 O\n0.127855 0.424718 0.442710 O\n0.072640 0.367436 0.943376 O\n0.114315 0.408826 0.683327 O\n0.118406 0.407031 0.180126 O\n0.614278 0.586698 0.318581 O\n0.629904 0.608576 0.797857 O\n0.628972 0.575468 0.555699 O\n0.642543 0.610462 0.078304 O\n0.125860 0.960461 0.830861 O\n0.131713 0.921924 0.300875 O\n0.114925 0.910573 0.573892 O\n0.110477 0.937130 0.043604 O\n",
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],
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"formula_full": "Li7 Fe7 Si1 O16",
"formula_reduced": "Li7Fe7SiO16",
"formula_anonymous": "AB7C7D16",
"energy": -218.17310952,
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"updated_at": "2021-11-28T01:34:44.608000Z",
"spacegroup": 1
},
{
"id": "mp-756758",
"created_at": "2022-09-04T14:41:10.045471Z",
"structure_string": "Cu2 H8 I4 O16\n1.0\n4.885467 0.000000 0.000000\n0.000000 6.719821 0.000000\n0.000000 2.812181 10.982380\nCu H I O\n2 8 4 16\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.408714 0.821578 0.926380 H\n0.091286 0.821578 0.426380 H\n0.233998 0.659498 0.540370 H\n0.733998 0.340502 0.959630 H\n0.266002 0.659498 0.040370 H\n0.766002 0.340502 0.459630 H\n0.908714 0.178422 0.573620 H\n0.591286 0.178422 0.073620 H\n0.861109 0.739633 0.768066 I\n0.638891 0.739633 0.268066 I\n0.361109 0.260367 0.731934 I\n0.138891 0.260367 0.231934 I\n0.687746 0.929080 0.836313 O\n0.227810 0.775528 0.966753 O\n0.812254 0.929080 0.336313 O\n0.709945 0.790816 0.614938 O\n0.272190 0.775528 0.466753 O\n0.651106 0.516655 0.841139 O\n0.790055 0.790816 0.114938 O\n0.151106 0.483345 0.658861 O\n0.848894 0.516655 0.341139 O\n0.209945 0.209184 0.885062 O\n0.348894 0.483345 0.158861 O\n0.727810 0.224472 0.533247 O\n0.290055 0.209184 0.385062 O\n0.187746 0.070920 0.663687 O\n0.772190 0.224472 0.033247 O\n0.312254 0.070920 0.163687 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"H",
"I",
"O"
],
"chemical_system": "Cu-H-I-O",
"density": 4.139371583280329,
"density_atomic": 0.0832072175394895,
"volume": 360.54564600435333,
"volume_molar": 7.237522102144491,
"formula_full": "Cu2 H8 I4 O16",
"formula_reduced": "CuH4(IO4)2",
"formula_anonymous": "AB2C4D8",
"energy": -150.58059522,
"energy_per_atom": -5.019353174,
"energy_above_hull": null,
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"energy_uncorrected": -139.58859522,
"band_gap": 0.3091999999999997,
"is_gap_direct": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.833000Z",
"spacegroup": 14
},
{
"id": "mp-756757",
"created_at": "2022-09-04T14:41:33.621015Z",
"structure_string": "Li4 Mn8 O4 F12\n1.0\n0.000002 0.000010 5.262190\n10.709375 -0.000028 0.000004\n-0.000017 6.356595 0.000012\nLi Mn O F\n4 8 4 12\ndirect\n0.476783 0.087871 0.250006 Li\n0.976770 0.412136 0.750006 Li\n0.023242 0.587869 0.250009 Li\n0.523261 0.912138 0.750007 Li\n0.489160 0.240461 0.750001 Mn\n0.989161 0.259525 0.249986 Mn\n0.010873 0.740467 0.750005 Mn\n0.510853 0.759534 0.250011 Mn\n0.999828 0.999978 0.999975 Mn\n0.999893 0.999987 0.500054 Mn\n0.500179 0.499987 0.999957 Mn\n0.499871 0.500014 0.499968 Mn\n0.832864 0.084400 0.250006 O\n0.332864 0.415598 0.749987 O\n0.667145 0.584404 0.249986 O\n0.167158 0.915604 0.750006 O\n0.711466 0.072497 0.750005 F\n0.211461 0.427505 0.250005 F\n0.788549 0.572495 0.750001 F\n0.288546 0.927514 0.250002 F\n0.282743 0.166987 0.479977 F\n0.282741 0.166983 0.020026 F\n0.782736 0.333017 0.979984 F\n0.782742 0.333017 0.520013 F\n0.217274 0.666987 0.020024 F\n0.217280 0.666988 0.479979 F\n0.717276 0.833020 0.520019 F\n0.717281 0.833018 0.979993 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.519466807814939,
"density_atomic": 0.07816329129426179,
"volume": 358.22442397657284,
"volume_molar": 7.704563945917288,
"formula_full": "Li4 Mn8 O4 F12",
"formula_reduced": "LiMn2OF3",
"formula_anonymous": "ABC2D3",
"energy": -198.9708128,
"energy_per_atom": -7.106100457142857,
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"updated_at": "2021-11-28T01:35:24.771000Z",
"spacegroup": 62
},
{
"id": "mp-756756",
"created_at": "2022-09-04T14:46:54.724741Z",
"structure_string": "Li4 Fe5 Co1 O12\n1.0\n2.450153 4.266830 0.046477\n-2.470021 4.265716 0.024438\n0.041535 0.077686 10.169115\nLi Fe Co O\n4 5 1 12\ndirect\n0.150878 0.495884 0.749928 Li\n0.344490 0.506193 0.248794 Li\n0.648323 0.500668 0.750280 Li\n0.848768 0.498813 0.247207 Li\n0.167083 0.667533 0.499489 Fe\n0.662719 0.676829 0.998784 Fe\n0.336103 0.328702 0.999382 Fe\n0.837263 0.327211 0.499443 Fe\n0.502420 0.999533 0.498772 Fe\n0.999109 0.003056 0.999058 Co\n0.001910 0.664193 0.099720 O\n0.335814 0.662998 0.898682 O\n0.154724 0.354664 0.392165 O\n0.511659 0.640552 0.392954 O\n0.492475 0.353396 0.606817 O\n0.169090 0.997386 0.596116 O\n0.847732 0.641456 0.605926 O\n0.662154 0.342643 0.100366 O\n0.329084 0.002395 0.095095 O\n0.996224 0.341165 0.898058 O\n0.669783 0.003960 0.902566 O\n0.837902 0.997545 0.401753 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.340504312637899,
"density_atomic": 0.10307319574387187,
"volume": 213.44055397940826,
"volume_molar": 5.84258663616534,
"formula_full": "Li4 Fe5 Co1 O12",
"formula_reduced": "Li4Fe5CoO12",
"formula_anonymous": "AB4C5D12",
"energy": -151.05709481,
"energy_per_atom": -6.866231582272727,
"energy_above_hull": null,
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"energy_uncorrected": -129.89509481,
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"updated_at": "2021-11-28T01:37:50.837000Z",
"spacegroup": 12
},
{
"id": "mp-756755",
"created_at": "2022-09-04T14:43:59.119600Z",
"structure_string": "Li3 Nb3 Te1 O12\n1.0\n5.208240 0.000000 0.000000\n-0.000865 5.508543 0.000000\n-0.030398 -0.623010 7.615035\nLi Nb Te O\n3 3 1 12\ndirect\n0.498295 0.007505 0.249340 Li\n0.000409 0.508552 0.745417 Li\n0.997983 0.499548 0.251493 Li\n0.508675 0.582482 0.967037 Nb\n0.496467 0.567289 0.474818 Nb\n0.999243 0.065051 0.465689 Nb\n0.001137 0.081715 0.958917 Te\n0.817196 0.785568 0.887113 O\n0.684182 0.906850 0.490753 O\n0.618570 0.604782 0.201230 O\n0.306553 0.284727 0.383809 O\n0.823400 0.413580 0.506060 O\n0.870266 0.109397 0.196048 O\n0.184400 0.394692 0.011755 O\n0.714508 0.294340 0.891012 O\n0.108489 0.101386 0.712460 O\n0.305276 0.905831 0.020622 O\n0.371462 0.590035 0.706511 O\n0.193491 0.783467 0.386520 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Te",
"O"
],
"chemical_system": "Li-Nb-O-Te",
"density": 4.70581418608667,
"density_atomic": 0.08696689499504431,
"volume": 218.4739377102366,
"volume_molar": 6.924635817276406,
"formula_full": "Li3 Nb3 Te1 O12",
"formula_reduced": "Li3Nb3TeO12",
"formula_anonymous": "AB3C3D12",
"energy": -147.58355329,
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"updated_at": "2021-11-28T01:36:09.858000Z",
"spacegroup": 1
},
{
"id": "mp-756754",
"created_at": "2022-09-04T14:44:23.774945Z",
"structure_string": "Ti2 Co10 O24\n1.0\n2.467860 4.286925 0.000947\n-4.952561 -0.002608 0.001485\n-0.005583 0.008255 19.503290\nTi Co O\n2 10 24\ndirect\n0.000060 0.000040 0.999761 Ti\n0.999947 0.999989 0.500074 Ti\n0.500009 0.999990 0.250020 Co\n0.500014 0.999974 0.749993 Co\n0.833323 0.666601 0.749993 Co\n0.166685 0.333342 0.250019 Co\n0.166694 0.333352 0.749991 Co\n0.833320 0.666616 0.250020 Co\n0.333431 0.666774 0.000106 Co\n0.333285 0.666744 0.499932 Co\n0.666549 0.333230 0.499933 Co\n0.666705 0.333338 0.000105 Co\n0.165776 0.999295 0.297665 O\n0.166213 0.999761 0.797878 O\n0.833742 0.999700 0.202377 O\n0.833786 0.000182 0.702106 O\n0.344884 0.999849 0.050200 O\n0.344962 0.999733 0.550178 O\n0.655019 0.000233 0.449796 O\n0.654950 0.000267 0.949831 O\n0.655171 0.655111 0.050155 O\n0.654771 0.654884 0.550094 O\n0.000178 0.655442 0.449839 O\n0.000235 0.655235 0.949888 O\n0.999914 0.344569 0.050152 O\n0.999619 0.344661 0.550101 O\n0.344893 0.344959 0.449841 O\n0.345278 0.345306 0.949892 O\n0.500580 0.333842 0.202488 O\n0.500124 0.333363 0.702212 O\n0.166522 0.667034 0.202491 O\n0.166931 0.667007 0.702209 O\n0.833085 0.333421 0.297554 O\n0.833095 0.332934 0.797777 O\n0.500332 0.666617 0.297551 O\n0.499914 0.666607 0.797776 O\n",
"nsites": 36,
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"elements": [
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"Co",
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"density_atomic": 0.08696623881617452,
"volume": 413.95374216533895,
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"formula_full": "Ti2 Co10 O24",
"formula_reduced": "TiCo5O12",
"formula_anonymous": "AB5C12",
"energy": -256.68885086,
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"updated_at": "2021-11-28T01:36:41.378000Z",
"spacegroup": 12
},
{
"id": "mp-756753",
"created_at": "2022-09-04T14:39:33.755530Z",
"structure_string": "Li3 La7 Fe2 O16\n1.0\n5.388009 5.363047 0.000000\n-5.388009 5.363047 0.000000\n0.000000 2.686686 6.392493\nLi La Fe O\n3 7 2 16\ndirect\n0.992825 0.497725 0.018784 Li\n0.676722 0.676722 0.294074 Li\n0.497725 0.992825 0.018784 Li\n0.815590 0.815590 0.730775 La\n0.820307 0.323622 0.712396 La\n0.681094 0.179287 0.278230 La\n0.323666 0.323666 0.717238 La\n0.323622 0.820307 0.712396 La\n0.179287 0.681094 0.278230 La\n0.178392 0.178392 0.283445 La\n0.996468 0.996468 0.004440 Fe\n0.501028 0.501028 0.005515 Fe\n0.925585 0.925585 0.350061 O\n0.003346 0.757894 0.994877 O\n0.001776 0.243920 0.993687 O\n0.929942 0.392052 0.355895 O\n0.589538 0.091581 0.638069 O\n0.743992 0.499161 0.996205 O\n0.757894 0.003346 0.994877 O\n0.587968 0.587968 0.645174 O\n0.400079 0.400079 0.347563 O\n0.501112 0.259226 0.994693 O\n0.499161 0.743992 0.996205 O\n0.392052 0.929942 0.355895 O\n0.091581 0.589538 0.638069 O\n0.243920 0.001776 0.993687 O\n0.086098 0.086098 0.656042 O\n0.259226 0.501112 0.994693 O\n",
"nsites": 28,
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"elements": [
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"La",
"Fe",
"O"
],
"chemical_system": "Fe-La-Li-O",
"density": 6.116690848279833,
"density_atomic": 0.07579103870791079,
"volume": 369.43681571522603,
"volume_molar": 7.9457160934402555,
"formula_full": "Li3 La7 Fe2 O16",
"formula_reduced": "Li3La7(FeO8)2",
"formula_anonymous": "A2B3C7D16",
"energy": -222.185588,
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"updated_at": "2021-11-28T01:34:27.985000Z",
"spacegroup": 8
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{
"id": "mp-756752",
"created_at": "2022-09-04T14:42:16.919559Z",
"structure_string": "Li6 Mn6 B6 O18\n1.0\n0.000006 -0.000035 6.440408\n4.150240 7.186346 -0.000037\n-4.143543 7.182470 -0.000044\nLi Mn B O\n6 6 6 18\ndirect\n0.999985 0.375599 0.968883 Li\n0.500023 0.375594 0.968888 Li\n0.000031 0.655884 0.375462 Li\n0.499968 0.655882 0.375473 Li\n0.000006 0.968797 0.655801 Li\n0.499998 0.968797 0.655804 Li\n0.749984 0.290377 0.671583 Mn\n0.750024 0.038512 0.290266 Mn\n0.249981 0.670984 0.038841 Mn\n0.250006 0.290337 0.671657 Mn\n0.249993 0.038489 0.290205 Mn\n0.749967 0.670939 0.038981 Mn\n0.250003 0.333255 0.333258 B\n0.750002 0.333232 0.333278 B\n0.999986 0.999972 0.999896 B\n0.500000 0.999974 0.999908 B\n0.250009 0.666685 0.666609 B\n0.750008 0.666665 0.666645 B\n0.999985 0.103582 0.806689 O\n0.500009 0.103564 0.806705 O\n0.999984 0.089543 0.103544 O\n0.500025 0.089540 0.103560 O\n0.000009 0.806833 0.089587 O\n0.499953 0.806831 0.089592 O\n0.250001 0.147750 0.472610 O\n0.749995 0.147765 0.472705 O\n0.250001 0.472606 0.379523 O\n0.750009 0.472659 0.379447 O\n0.250002 0.379832 0.147376 O\n0.750003 0.379730 0.147423 O\n0.250009 0.472834 0.770156 O\n0.750005 0.472816 0.770141 O\n0.250013 0.770127 0.757062 O\n0.750008 0.770049 0.757170 O\n0.250006 0.756971 0.472622 O\n0.750011 0.756988 0.472657 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 3.1333461667898117,
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"volume": 383.7575582793927,
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"formula_full": "Li6 Mn6 B6 O18",
"formula_reduced": "LiMnBO3",
"formula_anonymous": "ABCD3",
"energy": -284.29465255,
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"updated_at": "2021-11-28T01:35:34.094000Z",
"spacegroup": 174
},
{
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