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{
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"results": [
{
"id": "mp-1443950",
"created_at": "2022-09-04T14:44:51.447961Z",
"structure_string": "Mg1 Co1 F6\n1.0\n4.709930 -2.622079 0.000000\n4.709930 2.622079 0.000000\n3.250184 0.000000 4.300586\nMg Co F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Co\n0.673378 0.846213 0.239082 F\n0.846213 0.239082 0.673378 F\n0.760918 0.326622 0.153787 F\n0.153787 0.760918 0.326622 F\n0.326622 0.153787 0.760918 F\n0.239082 0.673378 0.846213 F\n",
"nsites": 8,
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"elements": [
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"Co",
"F"
],
"chemical_system": "Co-F-Mg",
"density": 3.0831962090239093,
"density_atomic": 0.07531337840878823,
"volume": 106.22282745805612,
"volume_molar": 7.996110235970086,
"formula_full": "Mg1 Co1 F6",
"formula_reduced": "MgCoF6",
"formula_anonymous": "ABC6",
"energy": -40.72512657,
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"updated_at": "2021-11-28T01:36:40.065000Z",
"spacegroup": 148
},
{
"id": "mp-554804",
"created_at": "2022-09-04T14:44:24.867537Z",
"structure_string": "Li16 Mn8 P16 O56\n1.0\n9.951082 0.000000 0.000000\n0.000000 10.006704 0.000000\n0.000000 2.455773 11.058488\nLi Mn P O\n16 8 16 56\ndirect\n0.607867 0.585035 0.971537 Li\n0.219165 0.611255 0.552326 Li\n0.892133 0.085035 0.971537 Li\n0.780835 0.388745 0.447674 Li\n0.719165 0.888745 0.447674 Li\n0.580950 0.174500 0.449374 Li\n0.280835 0.111255 0.552326 Li\n0.419050 0.825500 0.550626 Li\n0.392133 0.414965 0.028463 Li\n0.409235 0.845770 0.043142 Li\n0.590765 0.154230 0.956858 Li\n0.107867 0.914965 0.028463 Li\n0.080950 0.325500 0.550626 Li\n0.919050 0.674500 0.449374 Li\n0.909235 0.654230 0.956858 Li\n0.090765 0.345770 0.043142 Li\n0.080677 0.202114 0.324429 Mn\n0.713605 0.753890 0.177995 Mn\n0.580677 0.297886 0.675571 Mn\n0.786395 0.253890 0.177995 Mn\n0.286395 0.246110 0.822005 Mn\n0.419323 0.702114 0.324429 Mn\n0.919323 0.797886 0.675571 Mn\n0.213605 0.746110 0.822005 Mn\n0.453339 0.973807 0.762455 P\n0.702855 0.880763 0.891897 P\n0.850648 0.123430 0.571699 P\n0.953339 0.526193 0.237545 P\n0.797145 0.380763 0.891897 P\n0.566898 0.440708 0.244683 P\n0.350648 0.376570 0.428301 P\n0.202855 0.619237 0.108103 P\n0.297145 0.119237 0.108103 P\n0.933102 0.940708 0.244683 P\n0.433102 0.559292 0.755317 P\n0.046661 0.473807 0.762455 P\n0.066898 0.059292 0.755317 P\n0.149352 0.876570 0.428301 P\n0.649352 0.623430 0.571699 P\n0.546661 0.026193 0.237545 P\n0.913088 0.524943 0.367297 O\n0.170053 0.164047 0.685937 O\n0.912466 0.084677 0.269879 O\n0.777116 0.517908 0.924919 O\n0.465664 0.120342 0.788093 O\n0.660147 0.478298 0.550997 O\n0.827573 0.816888 0.847546 O\n0.160147 0.021702 0.449003 O\n0.829947 0.835953 0.314063 O\n0.601625 0.905310 0.775837 O\n0.965664 0.379658 0.211907 O\n0.722884 0.017908 0.924919 O\n0.061935 0.775359 0.517896 O\n0.087534 0.915323 0.730121 O\n0.222884 0.482092 0.075081 O\n0.172427 0.183112 0.152454 O\n0.419320 0.387986 0.295992 O\n0.398375 0.094690 0.224163 O\n0.438065 0.275359 0.517896 O\n0.672427 0.316888 0.847546 O\n0.534336 0.879658 0.211907 O\n0.670053 0.335953 0.314063 O\n0.101625 0.594690 0.224163 O\n0.086912 0.475057 0.632703 O\n0.712159 0.188832 0.579243 O\n0.412466 0.415323 0.730121 O\n0.580680 0.612014 0.704008 O\n0.212159 0.311168 0.420757 O\n0.413088 0.975057 0.632703 O\n0.329947 0.664047 0.685937 O\n0.561935 0.724641 0.482104 O\n0.864631 0.616391 0.141097 O\n0.132244 0.722772 0.003599 O\n0.938065 0.224641 0.482104 O\n0.787841 0.688832 0.579243 O\n0.839853 0.978298 0.550997 O\n0.632244 0.777228 0.996401 O\n0.563670 0.436568 0.111947 O\n0.364631 0.883609 0.858903 O\n0.587534 0.584677 0.269879 O\n0.277116 0.982092 0.075081 O\n0.034336 0.620342 0.788093 O\n0.063670 0.063432 0.888053 O\n0.287841 0.811168 0.420757 O\n0.635369 0.116391 0.141097 O\n0.867756 0.277228 0.996401 O\n0.898375 0.405310 0.775837 O\n0.339853 0.521702 0.449003 O\n0.586912 0.024943 0.367297 O\n0.436330 0.563432 0.888053 O\n0.936330 0.936568 0.111947 O\n0.327573 0.683112 0.152454 O\n0.080680 0.887986 0.295992 O\n0.919320 0.112014 0.704008 O\n0.135369 0.383609 0.858903 O\n0.367756 0.222772 0.003599 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.92863420813066,
"density_atomic": 0.08717944975632044,
"volume": 1101.1769432857664,
"volume_molar": 6.907752660555647,
"formula_full": "Li16 Mn8 P16 O56",
"formula_reduced": "Li2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -703.1975466,
"energy_per_atom": -7.32497444375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -651.3815466,
"band_gap": 4.1219,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.319000Z",
"spacegroup": 14
},
{
"id": "mp-1173919",
"created_at": "2022-09-04T14:44:25.941414Z",
"structure_string": "Li4 Mn2 Co2 O8\n1.0\n3.059485 0.000000 0.000000\n0.000000 6.047928 0.000000\n0.000000 0.091803 8.110453\nLi Mn Co O\n4 2 2 8\ndirect\n0.250000 0.376549 0.126056 Li\n0.750000 0.623451 0.873944 Li\n0.250000 0.873411 0.623640 Li\n0.750000 0.126589 0.376360 Li\n0.250000 0.873010 0.124634 Mn\n0.750000 0.126990 0.875366 Mn\n0.250000 0.377501 0.624145 Co\n0.750000 0.622499 0.375855 Co\n0.250000 0.882076 0.887176 O\n0.750000 0.137180 0.636264 O\n0.250000 0.384601 0.386315 O\n0.750000 0.630202 0.136773 O\n0.250000 0.862820 0.363736 O\n0.750000 0.117924 0.112824 O\n0.250000 0.369798 0.863227 O\n0.750000 0.615399 0.613685 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.243422900196308,
"density_atomic": 0.1066153974314613,
"volume": 150.07213203220246,
"volume_molar": 5.648471895320175,
"formula_full": "Li4 Mn2 Co2 O8",
"formula_reduced": "Li2MnCoO4",
"formula_anonymous": "ABC2D4",
"energy": -109.71887389,
"energy_per_atom": -6.857429618125,
"energy_above_hull": null,
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"energy_uncorrected": -97.61087389,
"band_gap": 0.2723999999999997,
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"is_magnetic": true,
"total_magnetization": 16.001143,
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"updated_at": "2021-11-28T01:36:35.950000Z",
"spacegroup": 11
},
{
"id": "mp-646612",
"created_at": "2022-09-04T14:44:51.664130Z",
"structure_string": "Na4 Ce4 Ga16 Se32\n1.0\n12.048010 0.010847 -3.324618\n-6.982031 9.818652 -3.324618\n0.005704 0.011067 12.540606\nNa Ce Ga Se\n4 4 16 32\ndirect\n0.621964 0.871964 0.743928 Na\n0.128036 0.378036 0.756072 Na\n0.871964 0.621964 0.243928 Na\n0.378036 0.128036 0.256072 Na\n0.375000 0.625000 0.250000 Ce\n0.125000 0.875000 0.750000 Ce\n0.875000 0.125000 0.250000 Ce\n0.625000 0.375000 0.750000 Ce\n0.388410 0.868363 0.004524 Ga\n0.611590 0.131637 0.995475 Ga\n0.360532 0.470575 0.498905 Ga\n0.361627 0.971671 0.501095 Ga\n0.131637 0.611590 0.495476 Ga\n0.638373 0.028329 0.498905 Ga\n0.529425 0.639468 0.001095 Ga\n0.470575 0.360532 0.998905 Ga\n0.639468 0.529425 0.501095 Ga\n0.868363 0.388410 0.504525 Ga\n0.136162 0.116115 0.504525 Ga\n0.863838 0.883885 0.495476 Ga\n0.883885 0.863838 0.995475 Ga\n0.971671 0.361627 0.001095 Ga\n0.028329 0.638373 0.998905 Ga\n0.116115 0.136162 0.004524 Ga\n0.909272 0.412430 0.826328 Se\n0.657485 0.342510 0.995864 Se\n0.346647 0.161621 0.504136 Se\n0.587570 0.090728 0.673672 Se\n0.657490 0.342515 0.504136 Se\n0.089732 0.593692 0.672895 Se\n0.916837 0.920797 0.327105 Se\n0.593692 0.089732 0.172895 Se\n0.817046 0.149191 0.998105 Se\n0.586102 0.582944 0.673672 Se\n0.182954 0.850809 0.001895 Se\n0.161621 0.346647 0.004136 Se\n0.850809 0.182954 0.501895 Se\n0.318941 0.151087 0.001895 Se\n0.406308 0.910268 0.827105 Se\n0.413898 0.417056 0.326328 Se\n0.417056 0.413898 0.826328 Se\n0.090728 0.587570 0.173672 Se\n0.582944 0.586102 0.173672 Se\n0.838379 0.653353 0.995864 Se\n0.079203 0.083163 0.172895 Se\n0.083163 0.079203 0.672895 Se\n0.342510 0.657485 0.495864 Se\n0.910268 0.406308 0.327105 Se\n0.342515 0.657490 0.004136 Se\n0.681059 0.848913 0.998105 Se\n0.151087 0.318941 0.501895 Se\n0.920797 0.916837 0.827105 Se\n0.848913 0.681059 0.498105 Se\n0.412430 0.909272 0.326328 Se\n0.653353 0.838379 0.495864 Se\n0.149191 0.817046 0.498105 Se\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Na",
"Ce",
"Ga",
"Se"
],
"chemical_system": "Ce-Ga-Na-Se",
"density": 4.801315029707342,
"density_atomic": 0.03770206861965313,
"volume": 1485.3296397325164,
"volume_molar": 15.972971724052327,
"formula_full": "Na4 Ce4 Ga16 Se32",
"formula_reduced": "NaCe(GaSe2)4",
"formula_anonymous": "ABC4D8",
"energy": -254.4646234,
"energy_per_atom": -4.544011132142857,
"energy_above_hull": null,
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"energy_uncorrected": -239.3606234,
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"updated_at": "2021-11-28T01:36:40.944000Z",
"spacegroup": 70
},
{
"id": "mp-1176079",
"created_at": "2022-09-04T14:44:51.177130Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.025944 0.000000 0.000000\n0.565228 9.806090 0.000000\n0.278015 2.283094 9.849988\nLi Mn Co O\n9 2 5 16\ndirect\n0.002076 0.749801 0.874259 Li\n0.499604 0.499301 0.501706 Li\n0.997298 0.249707 0.126709 Li\n0.499595 0.998917 0.742632 Li\n0.499538 0.501099 0.997765 Li\n0.995794 0.250317 0.621787 Li\n0.499133 0.001594 0.257116 Li\n0.004820 0.749239 0.377440 Li\n0.000024 0.999322 0.500258 Li\n0.005846 0.998545 0.999259 Mn\n0.997867 0.498808 0.251505 Mn\n0.500521 0.760574 0.621846 Co\n0.502279 0.252089 0.872588 Co\n0.500982 0.749448 0.126022 Co\n0.000782 0.503565 0.748278 Co\n0.492603 0.238292 0.379533 Co\n0.473449 0.872384 0.949475 O\n0.968811 0.625523 0.573477 O\n0.473266 0.369199 0.204267 O\n0.020144 0.125488 0.819851 O\n0.968938 0.626426 0.072302 O\n0.511501 0.375912 0.697169 O\n0.973834 0.133850 0.318557 O\n0.497676 0.859968 0.455163 O\n0.483987 0.629805 0.795610 O\n0.024346 0.372606 0.428039 O\n0.535516 0.127982 0.050884 O\n0.019782 0.864787 0.682308 O\n0.987094 0.380016 0.927003 O\n0.504643 0.138516 0.545776 O\n0.030925 0.871702 0.179244 O\n0.527324 0.625218 0.302175 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.107672514549443,
"density_atomic": 0.10948572929776164,
"volume": 292.27553403760555,
"volume_molar": 5.500388770870724,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.15274984,
"energy_per_atom": -6.4735234325,
"energy_above_hull": null,
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"energy_uncorrected": -184.63474984,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 11.9617827,
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"updated_at": "2021-11-28T01:36:44.609000Z",
"spacegroup": 1
},
{
"id": "mp-877888",
"created_at": "2022-09-04T14:44:25.947403Z",
"structure_string": "Li6 Cr6 Co2 O16\n1.0\n5.090220 0.000000 0.000000\n-1.671519 5.616915 0.000000\n-0.829417 -3.285162 9.995221\nLi Cr Co O\n6 6 2 16\ndirect\n0.000000 0.500000 0.500000 Li\n0.002644 0.614202 0.252958 Li\n0.000000 0.000000 0.500000 Li\n0.006641 0.258346 0.002693 Li\n0.997356 0.385798 0.747042 Li\n0.993359 0.741654 0.997307 Li\n0.500709 0.186147 0.623836 Cr\n0.509143 0.935816 0.127572 Cr\n0.499291 0.813853 0.376164 Cr\n0.505163 0.434143 0.128652 Cr\n0.490857 0.064184 0.872428 Cr\n0.494837 0.565857 0.871348 Cr\n0.492328 0.308753 0.375819 Co\n0.507672 0.691247 0.624181 Co\n0.285416 0.313982 0.682430 O\n0.273281 0.409938 0.438226 O\n0.287468 0.780765 0.682901 O\n0.273475 0.152745 0.944320 O\n0.289373 0.549363 0.189864 O\n0.291290 0.902462 0.450312 O\n0.289824 0.029911 0.188395 O\n0.278430 0.649809 0.945707 O\n0.708710 0.097538 0.549688 O\n0.714584 0.686018 0.317570 O\n0.712532 0.219235 0.317099 O\n0.726719 0.590062 0.561774 O\n0.726525 0.847255 0.055680 O\n0.721570 0.350191 0.054293 O\n0.710176 0.970089 0.811605 O\n0.710627 0.450637 0.810136 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.22710451188941,
"density_atomic": 0.10497707042927874,
"volume": 285.7766927322523,
"volume_molar": 5.7366248985363075,
"formula_full": "Li6 Cr6 Co2 O16",
"formula_reduced": "Li3Cr3CoO8",
"formula_anonymous": "AB3C3D8",
"energy": -180.07987437,
"energy_per_atom": -6.002662479,
"energy_above_hull": null,
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"energy_uncorrected": -153.81787437,
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"is_magnetic": true,
"total_magnetization": 19.9979438,
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"updated_at": "2021-11-28T01:36:34.413000Z",
"spacegroup": 2
},
{
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