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{
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"results": [
{
"id": "mp-568953",
"created_at": "2022-09-04T14:41:02.650524Z",
"structure_string": "Lu1 Ag4\n1.0\n-3.403202 3.403202 2.077364\n3.403202 -3.403202 2.077364\n3.403202 3.403202 -2.077364\nLu Ag\n1 4\ndirect\n0.000000 0.000000 0.000000 Lu\n0.803004 0.597782 0.400786 Ag\n0.402218 0.803004 0.205222 Ag\n0.597782 0.196996 0.794778 Ag\n0.196996 0.402218 0.599214 Ag\n",
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"density": 10.46378349741054,
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"volume": 96.23832332638531,
"volume_molar": 11.591214591557677,
"formula_full": "Lu1 Ag4",
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"spacegroup": 87
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{
"id": "mp-768695",
"created_at": "2022-09-04T14:41:02.742581Z",
"structure_string": "Ho8 Ti8 O28\n1.0\n5.341509 0.000000 0.000000\n0.000000 7.538848 0.000000\n0.000000 1.909148 13.009169\nHo Ti O\n8 8 28\ndirect\n0.772551 0.766956 0.921227 Ho\n0.359328 0.857529 0.563672 Ho\n0.248121 0.714661 0.133183 Ho\n0.779357 0.645570 0.386478 Ho\n0.279357 0.354430 0.613522 Ho\n0.748121 0.285339 0.866817 Ho\n0.859328 0.142471 0.436328 Ho\n0.272551 0.233044 0.078773 Ho\n0.284200 0.929678 0.321050 Ti\n0.770497 0.969144 0.120772 Ti\n0.795972 0.589714 0.672328 Ti\n0.269217 0.529170 0.875998 Ti\n0.769217 0.470830 0.124002 Ti\n0.295972 0.410286 0.327672 Ti\n0.270497 0.030856 0.879228 Ti\n0.784200 0.070322 0.678950 Ti\n0.433826 0.988105 0.178957 O\n0.563255 0.925564 0.408441 O\n0.673669 0.827349 0.686785 O\n0.349754 0.778945 0.883612 O\n0.066391 0.862789 0.431713 O\n0.043053 0.938937 0.024781 O\n0.952608 0.870236 0.232311 O\n0.095042 0.633592 0.614971 O\n0.932108 0.575259 0.822259 O\n0.378647 0.672875 0.306135 O\n0.651317 0.728564 0.087297 O\n0.586868 0.589016 0.552970 O\n0.540763 0.452170 0.974007 O\n0.451799 0.484801 0.765232 O\n0.951799 0.515199 0.234768 O\n0.040763 0.547830 0.025993 O\n0.086868 0.410984 0.447030 O\n0.151317 0.271436 0.912703 O\n0.878647 0.327125 0.693865 O\n0.432108 0.424741 0.177741 O\n0.595042 0.366408 0.385029 O\n0.452608 0.129764 0.767689 O\n0.543053 0.061063 0.975219 O\n0.566391 0.137211 0.568287 O\n0.849754 0.221055 0.116388 O\n0.173669 0.172651 0.313215 O\n0.063255 0.074436 0.591559 O\n0.933826 0.011895 0.821043 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ho",
"Ti",
"O"
],
"chemical_system": "Ho-O-Ti",
"density": 6.816196763097679,
"density_atomic": 0.083991274112608,
"volume": 523.8639425925213,
"volume_molar": 7.169960003138006,
"formula_full": "Ho8 Ti8 O28",
"formula_reduced": "Ho2Ti2O7",
"formula_anonymous": "A2B2C7",
"energy": -405.29669145,
"energy_per_atom": -9.211288442045456,
"energy_above_hull": null,
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"is_magnetic": false,
"total_magnetization": 2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.446000Z",
"spacegroup": 4
},
{
"id": "mp-1103835",
"created_at": "2022-09-04T14:41:02.744793Z",
"structure_string": "Lu1 Mn6 Sn6\n1.0\n2.721229 -4.713308 0.000000\n2.721229 4.713308 0.000000\n0.000000 0.000000 8.998531\nLu Mn Sn\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.752142 Mn\n0.500000 0.000000 0.752142 Mn\n0.000000 0.500000 0.752142 Mn\n0.500000 0.500000 0.247858 Mn\n0.500000 0.000000 0.247858 Mn\n0.000000 0.500000 0.247858 Mn\n0.666667 0.333333 0.000000 Sn\n0.333333 0.666667 0.000000 Sn\n0.666667 0.333333 0.500000 Sn\n0.333333 0.666667 0.500000 Sn\n0.000000 0.000000 0.668481 Sn\n0.000000 0.000000 0.331519 Sn\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Lu",
"Mn",
"Sn"
],
"chemical_system": "Lu-Mn-Sn",
"density": 8.75377744395762,
"density_atomic": 0.05631846748518954,
"volume": 230.83014471973516,
"volume_molar": 10.693012485795508,
"formula_full": "Lu1 Mn6 Sn6",
"formula_reduced": "Lu(MnSn)6",
"formula_anonymous": "AB6C6",
"energy": -85.21379944,
"energy_per_atom": -6.55490764923077,
"energy_above_hull": null,
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"energy_uncorrected": -85.21379944,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:07.896000Z",
"spacegroup": 191
},
{
"id": "mp-1209324",
"created_at": "2022-09-04T14:41:02.657469Z",
"structure_string": "Rb4 Be4 P4 O16\n1.0\n5.062470 0.000000 0.000000\n0.000000 8.649972 0.000000\n0.000000 0.000000 8.739072\nRb Be P O\n4 4 4 16\ndirect\n0.505241 0.999496 0.292127 Rb\n0.005241 0.000504 0.707873 Rb\n0.505241 0.499496 0.207873 Rb\n0.005241 0.500504 0.792127 Rb\n0.000831 0.322319 0.407109 Be\n0.500831 0.677681 0.592891 Be\n0.000831 0.822319 0.092891 Be\n0.500831 0.177681 0.907109 Be\n0.999847 0.186323 0.080252 P\n0.499847 0.813677 0.919748 P\n0.999847 0.686323 0.419748 P\n0.499847 0.313677 0.580252 P\n0.293904 0.260922 0.458836 O\n0.793904 0.739078 0.541164 O\n0.293904 0.760922 0.041164 O\n0.793904 0.239078 0.958836 O\n0.996077 0.010110 0.097730 O\n0.496077 0.989890 0.902270 O\n0.996077 0.510110 0.402270 O\n0.496077 0.489890 0.597730 O\n0.276856 0.242925 0.028251 O\n0.776856 0.757075 0.971749 O\n0.276856 0.742925 0.471749 O\n0.776856 0.257075 0.528251 O\n0.428744 0.239093 0.735281 O\n0.928744 0.760907 0.264719 O\n0.428744 0.739093 0.764719 O\n0.928744 0.260907 0.235281 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Rb",
"Be",
"P",
"O"
],
"chemical_system": "Be-O-P-Rb",
"density": 3.288245978494518,
"density_atomic": 0.07316705074411516,
"volume": 382.6859182547008,
"volume_molar": 8.230673094998792,
"formula_full": "Rb4 Be4 P4 O16",
"formula_reduced": "RbBePO4",
"formula_anonymous": "ABCD4",
"energy": -200.39823259,
"energy_per_atom": -7.157079735357143,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:09.714000Z",
"spacegroup": 33
},
{
"id": "mp-1183441",
"created_at": "2022-09-04T14:41:02.659251Z",
"structure_string": "Be2 Te2\n1.0\n1.998319 -3.461189 0.000000\n1.998319 3.461189 0.000000\n0.000000 0.000000 6.586771\nBe Te\n2 2\ndirect\n0.000000 0.000000 0.000433 Be\n0.333334 0.666670 0.500431 Be\n0.000000 0.000000 0.374568 Te\n0.333334 0.666670 0.874569 Te\n",
"nsites": 4,
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"elements": [
"Be",
"Te"
],
"chemical_system": "Be-Te",
"density": 4.979386394106737,
"density_atomic": 0.043900280831620606,
"volume": 91.11559024740612,
"volume_molar": 13.717772747509072,
"formula_full": "Be2 Te2",
"formula_reduced": "BeTe",
"formula_anonymous": "AB",
"energy": -16.02360709,
"energy_per_atom": -4.0059017725,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -15.17960709,
"band_gap": 2.2711999999999994,
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"total_magnetization": 0.0001553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.382000Z",
"spacegroup": 186
},
{
"id": "mp-760832",
"created_at": "2022-09-04T14:41:02.664929Z",
"structure_string": "Li9 Ti18 O36\n1.0\n-8.904993 0.000000 0.000000\n4.450237 7.748742 0.000000\n-0.012617 -0.040176 -10.451900\nLi Ti O\n9 18 36\ndirect\n0.887236 0.771928 0.769257 Li\n0.783868 0.395729 0.273560 Li\n0.556218 0.110020 0.768873 Li\n0.396941 0.951078 0.248903 Li\n0.215552 0.615668 0.733189 Li\n0.784224 0.887543 0.229185 Li\n0.450551 0.555121 0.226727 Li\n0.115705 0.226894 0.223924 Li\n0.218204 0.264846 0.723577 Li\n0.664813 0.665451 0.992770 Ti\n0.665421 0.498943 0.511610 Ti\n0.006349 0.832781 0.487340 Ti\n0.335969 0.167175 0.487761 Ti\n0.000938 0.667963 0.017507 Ti\n0.327793 0.000692 0.991153 Ti\n0.661753 0.335094 0.997493 Ti\n0.333627 0.832146 0.505549 Ti\n0.999529 0.499060 0.502785 Ti\n0.666400 0.164606 0.493252 Ti\n0.339252 0.673375 0.005663 Ti\n0.663032 0.997340 0.003489 Ti\n0.993591 0.329926 0.994303 Ti\n0.659010 0.832907 0.511433 Ti\n0.993847 0.164315 0.502728 Ti\n0.332669 0.500787 0.497081 Ti\n0.001452 0.003706 0.993256 Ti\n0.339390 0.334887 0.994908 Ti\n0.434349 0.381508 0.598045 O\n0.784945 0.726487 0.598955 O\n0.114816 0.059149 0.593400 O\n0.553875 0.449931 0.101919 O\n0.885787 0.783696 0.101702 O\n0.219878 0.116409 0.096452 O\n0.785069 0.561614 0.903003 O\n0.101458 0.878541 0.899405 O\n0.445353 0.217218 0.889669 O\n0.883631 0.603004 0.400409 O\n0.230126 0.943600 0.392436 O\n0.564788 0.285518 0.394650 O\n0.109976 0.720155 0.603897 O\n0.774909 0.384742 0.598605 O\n0.446650 0.059375 0.597997 O\n0.231497 0.788816 0.104246 O\n0.884468 0.440425 0.102645 O\n0.549850 0.108697 0.100283 O\n0.443757 0.891286 0.896108 O\n0.114294 0.559075 0.908127 O\n0.772036 0.218502 0.900188 O\n0.552520 0.942204 0.396631 O\n0.222915 0.611606 0.404186 O\n0.888387 0.280756 0.396057 O\n0.435434 0.713502 0.608147 O\n0.775874 0.058434 0.599010 O\n0.117658 0.390154 0.607973 O\n0.561730 0.774408 0.112747 O\n0.894971 0.109957 0.106102 O\n0.225777 0.440044 0.103226 O\n0.779674 0.885058 0.897294 O\n0.113265 0.224464 0.893921 O\n0.441403 0.556770 0.900348 O\n0.884845 0.943928 0.399770 O\n0.218900 0.279141 0.393578 O\n0.554618 0.611879 0.401468 O\n",
"nsites": 63,
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"elements": [
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"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.4537888874695017,
"density_atomic": 0.0873535421538815,
"volume": 721.2071593962334,
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"formula_full": "Li9 Ti18 O36",
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"formula_anonymous": "AB2C4",
"energy": -535.85984462,
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"updated_at": "2021-11-28T01:35:07.518000Z",
"spacegroup": 1
},
{
"id": "mp-1193078",
"created_at": "2022-09-04T14:41:02.668189Z",
"structure_string": "Hf6 Ga16 Ni7\n1.0\n0.000000 6.022641 6.022641\n6.022641 0.000000 6.022641\n6.022641 6.022641 0.000000\nHf Ga Ni\n6 16 7\ndirect\n0.690342 0.690342 0.309658 Hf\n0.309658 0.690342 0.309658 Hf\n0.690342 0.309658 0.309658 Hf\n0.309658 0.309658 0.690342 Hf\n0.690342 0.309658 0.690342 Hf\n0.309658 0.690342 0.690342 Hf\n0.880383 0.880383 0.358851 Ga\n0.880383 0.358851 0.880383 Ga\n0.358851 0.880383 0.880383 Ga\n0.880383 0.880383 0.880383 Ga\n0.119617 0.119617 0.641149 Ga\n0.119617 0.641149 0.119617 Ga\n0.641149 0.119617 0.119617 Ga\n0.119617 0.119617 0.119617 Ga\n0.662099 0.662099 0.013704 Ga\n0.662099 0.013704 0.662099 Ga\n0.013704 0.662099 0.662099 Ga\n0.662099 0.662099 0.662099 Ga\n0.337901 0.337901 0.986296 Ga\n0.337901 0.986296 0.337901 Ga\n0.986296 0.337901 0.337901 Ga\n0.337901 0.337901 0.337901 Ga\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n",
"nsites": 29,
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"elements": [
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],
"chemical_system": "Ga-Hf-Ni",
"density": 9.871669837338198,
"density_atomic": 0.06637538806492002,
"volume": 436.9089333479431,
"volume_molar": 9.07285205490611,
"formula_full": "Hf6 Ga16 Ni7",
"formula_reduced": "Hf6Ga16Ni7",
"formula_anonymous": "A6B7C16",
"energy": -161.97818189,
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"updated_at": "2021-11-28T01:35:24.225000Z",
"spacegroup": 225
},
{
"id": "mp-758561",
"created_at": "2022-09-04T14:41:02.678153Z",
"structure_string": "Li4 Fe4 P8 O28\n1.0\n8.120903 0.000000 0.000000\n0.000000 7.268965 0.000000\n0.000000 2.660901 9.240803\nLi Fe P O\n4 4 8 28\ndirect\n0.519139 0.693649 0.790695 Li\n0.980861 0.693649 0.290695 Li\n0.019139 0.306351 0.709305 Li\n0.480861 0.306351 0.209305 Li\n0.063749 0.696027 0.760672 Fe\n0.436251 0.696027 0.260672 Fe\n0.563749 0.303973 0.739328 Fe\n0.936251 0.303973 0.239328 Fe\n0.256514 0.891173 0.961482 P\n0.243486 0.891173 0.461482 P\n0.761076 0.675921 0.547753 P\n0.261076 0.324079 0.952247 P\n0.738924 0.675921 0.047753 P\n0.238924 0.324079 0.452247 P\n0.756514 0.108827 0.538518 P\n0.743486 0.108827 0.038518 P\n0.594285 0.169516 0.598607 O\n0.410151 0.860813 0.884116 O\n0.726209 0.883068 0.567479 O\n0.735663 0.673283 0.893142 O\n0.238932 0.803438 0.627918 O\n0.905715 0.169516 0.098607 O\n0.089849 0.860813 0.384116 O\n0.614568 0.561835 0.635567 O\n0.773791 0.883068 0.067479 O\n0.421470 0.396910 0.865382 O\n0.764337 0.673283 0.393142 O\n0.261068 0.803438 0.127918 O\n0.921470 0.603090 0.634618 O\n0.114568 0.438165 0.864433 O\n0.885432 0.561835 0.135567 O\n0.078530 0.396910 0.365382 O\n0.738932 0.196562 0.872082 O\n0.235663 0.326717 0.606858 O\n0.578530 0.603090 0.134618 O\n0.226209 0.116932 0.932521 O\n0.385432 0.438165 0.364433 O\n0.910151 0.139187 0.615884 O\n0.094285 0.830484 0.901393 O\n0.761068 0.196562 0.372082 O\n0.264337 0.326717 0.106858 O\n0.273791 0.116932 0.432521 O\n0.589849 0.139187 0.115884 O\n0.405715 0.830484 0.401393 O\n",
"nsites": 44,
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"elements": [
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"P",
"O"
],
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"density": 2.882534633733617,
"density_atomic": 0.08066145724941778,
"volume": 545.4897729400691,
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"formula_full": "Li4 Fe4 P8 O28",
"formula_reduced": "LiFeP2O7",
"formula_anonymous": "ABC2D7",
"energy": -330.25959003,
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"spacegroup": 14
},
{
"id": "mp-1235180",
"created_at": "2022-09-04T14:41:02.682880Z",
"structure_string": "Li1 Ce10 Pb6 O2\n1.0\n7.620511 0.060016 -3.959040\n-1.943932 7.373207 -3.959554\n-0.020233 -0.027096 9.476156\nLi Ce Pb O\n1 10 6 2\ndirect\n0.684141 0.184153 0.656025 Li\n0.697942 0.526100 0.683019 Ce\n0.804994 0.305432 0.310161 Ce\n0.485840 0.986230 0.704287 Ce\n0.486294 0.986100 0.276098 Ce\n0.311582 0.497500 0.309383 Ce\n0.996330 0.001078 0.993731 Ce\n0.182744 0.682574 0.690601 Ce\n0.026100 0.198430 0.683118 Ce\n0.997336 0.810792 0.308949 Ce\n0.500939 0.496278 0.993647 Ce\n0.866258 0.365977 0.017426 Pb\n0.138851 0.638519 0.997322 Pb\n0.647990 0.851939 0.000850 Pb\n0.265460 0.246729 0.498460 Pb\n0.351753 0.148188 0.001041 Pb\n0.746829 0.765453 0.498638 Pb\n0.739889 0.240032 0.509149 O\n0.240602 0.740372 0.496667 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
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"Ce",
"Pb",
"O"
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