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{
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{
"id": "mp-7283",
"created_at": "2022-09-04T14:42:39.913387Z",
"structure_string": "La4 B16\n1.0\n7.310656 0.000000 0.000000\n0.000000 7.310656 0.000000\n0.000000 0.000000 4.182695\nLa B\n4 16\ndirect\n0.183955 0.683955 0.000000 La\n0.683955 0.816045 0.000000 La\n0.316045 0.183955 0.000000 La\n0.816045 0.316045 0.000000 La\n0.326478 0.460902 0.500000 B\n0.673522 0.539098 0.500000 B\n0.539098 0.326478 0.500000 B\n0.460902 0.673522 0.500000 B\n0.000000 0.000000 0.205832 B\n0.500000 0.500000 0.794168 B\n0.000000 0.000000 0.794168 B\n0.500000 0.500000 0.205832 B\n0.588866 0.088866 0.500000 B\n0.088866 0.411134 0.500000 B\n0.911134 0.588866 0.500000 B\n0.411134 0.911134 0.500000 B\n0.039098 0.173522 0.500000 B\n0.173522 0.960902 0.500000 B\n0.826478 0.039098 0.500000 B\n0.960902 0.826478 0.500000 B\n",
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"elements": [
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"formula_full": "La4 B16",
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"updated_at": "2021-11-28T01:35:49.903000Z",
"spacegroup": 127
},
{
"id": "mp-1273600",
"created_at": "2022-09-04T14:46:19.304186Z",
"structure_string": "Mg4 Mn2 W2 O12\n1.0\n5.269492 -0.000094 -0.008636\n-0.000096 5.391083 -0.000020\n0.012910 -0.000028 7.869032\nMg Mn W O\n4 2 2 12\ndirect\n0.004533 0.037678 0.272431 Mg\n0.495455 0.537664 0.227565 Mg\n0.995567 0.962270 0.727539 Mg\n0.504452 0.462283 0.772466 Mg\n0.999699 0.500167 0.499936 Mn\n0.499803 0.999946 0.000165 Mn\n0.500069 0.999964 0.499980 W\n0.000080 0.500008 0.999994 W\n0.652093 0.300010 0.404236 O\n0.847973 0.799947 0.095772 O\n0.347899 0.700036 0.595783 O\n0.152107 0.200107 0.904230 O\n0.181389 0.166031 0.545476 O\n0.318876 0.665884 0.954474 O\n0.818831 0.834106 0.454413 O\n0.681385 0.333948 0.045449 O\n0.129025 0.399753 0.226156 O\n0.370870 0.899807 0.273906 O\n0.629096 0.100198 0.726148 O\n0.870801 0.600193 0.773880 O\n",
"nsites": 20,
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"elements": [
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"O"
],
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"density": 5.695689880947907,
"density_atomic": 0.08946697407149466,
"volume": 223.54617676035005,
"volume_molar": 6.731132714053344,
"formula_full": "Mg4 Mn2 W2 O12",
"formula_reduced": "Mg2MnWO6",
"formula_anonymous": "ABC2D6",
"energy": -160.19704123,
"energy_per_atom": -8.0098520615,
"energy_above_hull": null,
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"energy_uncorrected": -139.74104123,
"band_gap": 1.8914,
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"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.785000Z",
"spacegroup": 14
},
{
"id": "mp-1178873",
"created_at": "2022-09-04T14:45:31.571674Z",
"structure_string": "V4 O6\n1.0\n-0.141487 3.608492 6.508081\n-3.524076 -1.783614 0.052610\n1.754329 -2.637278 2.360137\nV O\n4 6\ndirect\n0.666014 0.820889 0.439432 V\n0.166014 0.560568 0.179111 V\n0.333986 0.179111 0.560568 V\n0.833986 0.439432 0.820889 V\n0.399439 0.698042 0.409335 O\n0.100561 0.409335 0.698042 O\n0.600561 0.301958 0.590665 O\n0.899439 0.590665 0.301958 O\n0.250000 0.095549 0.095549 O\n0.750000 0.904451 0.904451 O\n",
"nsites": 10,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 4.453419073967361,
"density_atomic": 0.08946791370755111,
"volume": 111.7719144841979,
"volume_molar": 6.731062020385225,
"formula_full": "V4 O6",
"formula_reduced": "V2O3",
"formula_anonymous": "A2B3",
"energy": -88.91055607999999,
"energy_per_atom": -8.891055607999999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -77.98855608,
"band_gap": 0.5464000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9998995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.174000Z",
"spacegroup": 15
},
{
"id": "mp-1235244",
"created_at": "2022-09-04T14:45:17.345670Z",
"structure_string": "Li1 V2 Zn2 Si2 O10\n1.0\n3.599569 -0.110458 4.328313\n-3.257479 6.719670 -0.087019\n0.328039 0.035378 8.394921\nLi V Zn Si O\n1 2 2 2 10\ndirect\n0.496161 0.998520 0.004636 Li\n0.501271 0.499072 0.500465 V\n0.501170 0.999282 0.500207 V\n0.449521 0.290867 0.224545 Zn\n0.553285 0.707881 0.775981 Zn\n0.534844 0.256485 0.810197 Si\n0.468363 0.741546 0.190039 Si\n0.769464 0.146888 0.574668 O\n0.483272 0.432289 0.748454 O\n0.233887 0.851820 0.424858 O\n0.520438 0.566160 0.251906 O\n0.190476 0.672560 0.162269 O\n0.923554 0.928262 0.880553 O\n0.811935 0.325124 0.838560 O\n0.078745 0.069830 0.119692 O\n0.455448 0.745882 0.604830 O\n0.547552 0.252445 0.395415 O\n",
"nsites": 17,
"nelements": 5,
"elements": [
"Li",
"V",
"Zn",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V-Zn",
"density": 3.98340796930469,
"density_atomic": 0.08946921384865207,
"volume": 190.00949341923965,
"volume_molar": 6.7309642065115,
"formula_full": "Li1 V2 Zn2 Si2 O10",
"formula_reduced": "LiV2Zn2(SiO5)2",
"formula_anonymous": "AB2C2D2E10",
"energy": -125.61675767,
"energy_per_atom": -7.389221039411765,
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"band_gap": 1.1521,
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"updated_at": "2021-11-28T01:37:00.150000Z",
"spacegroup": 2
},
{
"id": "mp-758452",
"created_at": "2022-09-04T14:41:21.223645Z",
"structure_string": "V4 Co2 O8\n1.0\n-3.027491 2.990820 4.255681\n3.031114 -3.015257 4.275478\n3.036170 3.055424 -4.273035\nV Co O\n4 2 8\ndirect\n0.999988 0.499996 0.499994 V\n0.500007 0.000028 0.000021 V\n0.500010 0.499991 0.499983 V\n0.500007 0.499992 0.000019 V\n0.872937 0.124325 0.748661 Co\n0.127058 0.875673 0.251336 Co\n0.736788 0.257465 0.015020 O\n0.742976 0.261005 0.481879 O\n0.283091 0.261950 0.023863 O\n0.743038 0.720873 0.481829 O\n0.256962 0.279123 0.518167 O\n0.716907 0.738050 0.976137 O\n0.257023 0.738994 0.518116 O\n0.263207 0.742533 0.984977 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"V",
"Co",
"O"
],
"chemical_system": "Co-O-V",
"density": 4.7714655454141965,
"density_atomic": 0.08947007014908998,
"volume": 156.47690872121663,
"volume_molar": 6.7308997857774155,
"formula_full": "V4 Co2 O8",
"formula_reduced": "V2CoO4",
"formula_anonymous": "AB2C4",
"energy": -121.32001267,
"energy_per_atom": -8.665715190714286,
"energy_above_hull": null,
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"energy_uncorrected": -105.74801267,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.236000Z",
"spacegroup": 227
},
{
"id": "mp-1203355",
"created_at": "2022-09-04T14:45:59.706548Z",
"structure_string": "K4 Na4 Al24 Si24 H16 O96\n1.0\n9.060489 0.000000 0.000000\n0.000406 10.422565 0.000000\n-0.023520 -1.916510 19.883824\nK Na Al Si H O\n4 4 24 24 16 96\ndirect\n0.599147 0.251274 0.749907 K\n0.901708 0.999715 0.249841 K\n0.097247 0.497853 0.749982 K\n0.902141 0.499978 0.249840 K\n0.423889 0.250265 0.249435 Na\n0.123289 0.001378 0.748731 Na\n0.569877 0.748033 0.750890 Na\n0.424272 0.749458 0.250188 Na\n0.085001 0.122408 0.500804 Al\n0.259021 0.228249 0.637919 Al\n0.084199 0.376511 0.998837 Al\n0.258197 0.269176 0.861973 Al\n0.913291 0.374001 0.498241 Al\n0.737565 0.266475 0.361800 Al\n0.911361 0.125656 0.001501 Al\n0.737053 0.233190 0.137964 Al\n0.583393 0.371314 0.498827 Al\n0.582164 0.128372 0.000621 Al\n0.414154 0.123347 0.500943 Al\n0.413503 0.376131 0.998988 Al\n0.085195 0.622980 0.501074 Al\n0.259518 0.729147 0.638010 Al\n0.083796 0.877384 0.998607 Al\n0.256651 0.772552 0.861416 Al\n0.912483 0.873593 0.498579 Al\n0.737461 0.766369 0.361791 Al\n0.912244 0.626027 0.000988 Al\n0.737278 0.733306 0.137787 Al\n0.583174 0.870658 0.499118 Al\n0.582309 0.629089 0.000749 Al\n0.414242 0.623503 0.500473 Al\n0.412706 0.876456 0.998914 Al\n0.928963 0.225735 0.636847 Si\n0.927376 0.271462 0.863074 Si\n0.069826 0.269127 0.362360 Si\n0.069352 0.230483 0.137420 Si\n0.430494 0.488792 0.637794 Si\n0.756487 0.472434 0.636011 Si\n0.428273 0.010626 0.861113 Si\n0.753349 0.027484 0.863335 Si\n0.566904 0.006955 0.361750 Si\n0.243165 0.024748 0.362877 Si\n0.566744 0.492830 0.138251 Si\n0.242880 0.474769 0.136765 Si\n0.929469 0.728159 0.637510 Si\n0.927451 0.774220 0.861861 Si\n0.069737 0.769247 0.362545 Si\n0.069476 0.730433 0.136978 Si\n0.429622 0.986971 0.638535 Si\n0.755116 0.970018 0.636796 Si\n0.428014 0.512791 0.861929 Si\n0.754574 0.529686 0.863183 Si\n0.566863 0.506825 0.361158 Si\n0.243051 0.524864 0.362832 Si\n0.566328 0.992752 0.138128 Si\n0.242607 0.974882 0.136858 Si\n0.656736 0.178286 0.555454 H\n0.656565 0.321889 0.945613 H\n0.341452 0.315987 0.444486 H\n0.340756 0.183520 0.054902 H\n0.145369 0.434985 0.567198 H\n0.142074 0.064704 0.931910 H\n0.853663 0.060153 0.430393 H\n0.853698 0.439811 0.069239 H\n0.656836 0.677553 0.554860 H\n0.654685 0.821912 0.943902 H\n0.340993 0.816628 0.444939 H\n0.340370 0.683371 0.055157 H\n0.142438 0.936364 0.569102 H\n0.142794 0.563201 0.931064 H\n0.853919 0.560963 0.430990 H\n0.852641 0.938559 0.068900 H\n0.943544 0.229196 0.555008 O\n0.249449 0.185032 0.550923 O\n0.565537 0.224218 0.548833 O\n0.084004 0.197940 0.672688 O\n0.805891 0.119785 0.658663 O\n0.865520 0.368512 0.668984 O\n0.940643 0.270092 0.945077 O\n0.248765 0.312716 0.949004 O\n0.564911 0.275781 0.950900 O\n0.082932 0.295408 0.827818 O\n0.808083 0.380734 0.840666 O\n0.863437 0.129740 0.830235 O\n0.056349 0.267608 0.444395 O\n0.748256 0.310668 0.448608 O\n0.432764 0.270147 0.450995 O\n0.913131 0.293644 0.327695 O\n0.191490 0.375666 0.339216 O\n0.132671 0.126910 0.330039 O\n0.055307 0.231955 0.055417 O\n0.747015 0.188946 0.051158 O\n0.432230 0.229340 0.048811 O\n0.912813 0.206006 0.172072 O\n0.191188 0.124037 0.160671 O\n0.132532 0.372728 0.169680 O\n0.448972 0.481204 0.555137 O\n0.751366 0.444176 0.554758 O\n0.058582 0.474760 0.549377 O\n0.593646 0.452083 0.668896 O\n0.304312 0.390266 0.658903 O\n0.390171 0.130407 0.672308 O\n0.446582 0.019261 0.943862 O\n0.748873 0.055810 0.944668 O\n0.056056 0.025306 0.950475 O\n0.590635 0.049373 0.830404 O\n0.299801 0.106465 0.838520 O\n0.387575 0.369410 0.828163 O\n0.547377 0.013312 0.444362 O\n0.247110 0.052129 0.444250 O\n0.939163 0.021559 0.449992 O\n0.405645 0.047774 0.329741 O\n0.694846 0.104076 0.341180 O\n0.603666 0.362353 0.326633 O\n0.547134 0.486381 0.055681 O\n0.246713 0.447035 0.055400 O\n0.939241 0.478204 0.049690 O\n0.405439 0.452003 0.170116 O\n0.694470 0.395518 0.158964 O\n0.603213 0.137101 0.172859 O\n0.942887 0.729381 0.555351 O\n0.250111 0.685719 0.551017 O\n0.565464 0.723435 0.548516 O\n0.085094 0.701052 0.672259 O\n0.807837 0.621213 0.659990 O\n0.868430 0.870793 0.670125 O\n0.942889 0.770791 0.943860 O\n0.248142 0.815802 0.948385 O\n0.563732 0.776076 0.951050 O\n0.082243 0.804463 0.826528 O\n0.802049 0.877999 0.839884 O\n0.865642 0.631006 0.829904 O\n0.056274 0.767703 0.444593 O\n0.747975 0.810190 0.448623 O\n0.432349 0.770433 0.450817 O\n0.913091 0.793782 0.327830 O\n0.191518 0.875588 0.339244 O\n0.132499 0.627059 0.330092 O\n0.055687 0.732075 0.054899 O\n0.747650 0.689484 0.050956 O\n0.431423 0.729542 0.048665 O\n0.913068 0.705868 0.171724 O\n0.191383 0.624011 0.160176 O\n0.132288 0.872559 0.169527 O\n0.448612 0.979713 0.555902 O\n0.749704 0.941576 0.555479 O\n0.057190 0.975033 0.549402 O\n0.592275 0.947010 0.670117 O\n0.300825 0.891579 0.661104 O\n0.393034 0.632803 0.672680 O\n0.448060 0.519311 0.944460 O\n0.749430 0.557758 0.944429 O\n0.056998 0.524190 0.950061 O\n0.591101 0.550986 0.829968 O\n0.301304 0.610780 0.840718 O\n0.391842 0.866450 0.826335 O\n0.547576 0.513365 0.443717 O\n0.247343 0.552471 0.444206 O\n0.940054 0.521983 0.449811 O\n0.405325 0.547583 0.329343 O\n0.694323 0.604237 0.340406 O\n0.603555 0.862643 0.326977 O\n0.546278 0.986336 0.055528 O\n0.246155 0.947627 0.055478 O\n0.938396 0.977608 0.049861 O\n0.405206 0.951894 0.170086 O\n0.694309 0.895559 0.158694 O\n0.603573 0.637278 0.172838 O\n",
"nsites": 168,
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"elements": [
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"Al",
"Si",
"H",
"O"
],
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"density": 2.760959898896188,
"density_atomic": 0.08947117104481028,
"volume": 1877.6998002614691,
"volume_molar": 6.730816965594316,
"formula_full": "K4 Na4 Al24 Si24 H16 O96",
"formula_reduced": "KNaAl6Si6(HO6)4",
"formula_anonymous": "ABC4D6E6F24",
"energy": -1262.37880228,
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"updated_at": "2021-11-28T01:37:18.884000Z",
"spacegroup": 1
},
{
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"chemical_system": "Fe-Mg-O-Rb",
"density": 3.855061899560104,
"density_atomic": 0.08947665751894275,
"volume": 178.81758710770686,
"volume_molar": 6.730404249538576,
"formula_full": "Rb1 Mg6 Fe1 O8",
"formula_reduced": "RbMg6FeO8",
"formula_anonymous": "ABC6D8",
"energy": -95.71528791,
"energy_per_atom": -5.982205494375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.96328791,
"band_gap": 3.1614000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.662000Z",
"spacegroup": 123
}
]
}