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{
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{
"id": "mp-1077295",
"created_at": "2022-09-04T14:39:42.089169Z",
"structure_string": "Yb2 Al2 Ga2\n1.0\n2.277965 -3.945550 0.000000\n2.277965 3.945550 0.000000\n0.000000 0.000000 7.152332\nYb Al Ga\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.750000 Al\n0.333333 0.666667 0.750000 Ga\n0.666667 0.333333 0.250000 Ga\n",
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"Al",
"Ga"
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"formula_full": "Yb2 Al2 Ga2",
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{
"id": "mp-1177469",
"created_at": "2022-09-04T14:39:14.576223Z",
"structure_string": "Li4 Mn3 Fe3 O12\n1.0\n5.133782 0.000000 0.000000\n1.750367 5.746252 0.000000\n1.630086 1.130198 7.692796\nLi Mn Fe O\n4 3 3 12\ndirect\n0.499998 0.834313 0.167561 Li\n0.500002 0.165687 0.832439 Li\n0.003272 0.667490 0.334702 Li\n0.996728 0.332510 0.665298 Li\n0.003649 0.829998 0.669596 Mn\n0.000000 0.500000 0.000000 Mn\n0.996351 0.170002 0.330404 Mn\n0.498112 0.666716 0.832766 Fe\n0.501888 0.333284 0.167234 Fe\n0.500000 0.000000 0.500000 Fe\n0.758008 0.802115 0.915825 O\n0.261551 0.976030 0.731981 O\n0.760693 0.687163 0.596481 O\n0.747972 0.360960 0.925115 O\n0.229978 0.867232 0.414341 O\n0.224631 0.515334 0.771845 O\n0.775369 0.484666 0.228155 O\n0.770022 0.132768 0.585659 O\n0.252028 0.639040 0.074885 O\n0.239307 0.312837 0.403519 O\n0.738449 0.023970 0.268019 O\n0.241992 0.197885 0.084175 O\n",
"nsites": 22,
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"elements": [
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"formula_full": "Li4 Mn3 Fe3 O12",
"formula_reduced": "Li4Mn3(FeO4)3",
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"updated_at": "2021-11-28T01:34:24.523000Z",
"spacegroup": 2
},
{
"id": "mp-1443",
"created_at": "2022-09-04T14:39:20.611039Z",
"structure_string": "Sn6 F16\n1.0\n5.496580 0.000000 0.000000\n0.000000 5.494429 0.000000\n0.000000 5.380270 12.493262\nSn F\n6 16\ndirect\n0.445019 0.372924 0.166989 Sn\n0.945019 0.627076 0.333011 Sn\n0.554981 0.627076 0.833011 Sn\n0.054981 0.372924 0.666989 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.107090 0.415683 0.245929 F\n0.607090 0.584317 0.254071 F\n0.892910 0.584317 0.754071 F\n0.392910 0.415683 0.745929 F\n0.300245 0.326961 0.462998 F\n0.800245 0.673039 0.037002 F\n0.030792 0.011234 0.850425 F\n0.530792 0.988766 0.649575 F\n0.969208 0.988766 0.149575 F\n0.469208 0.011234 0.350425 F\n0.195653 0.775199 0.547462 F\n0.695653 0.224801 0.952538 F\n0.804347 0.224801 0.452538 F\n0.304347 0.775199 0.047462 F\n0.199755 0.326961 0.962998 F\n0.699755 0.673039 0.537002 F\n",
"nsites": 22,
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"elements": [
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"chemical_system": "F-Sn",
"density": 4.472517457587968,
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"volume": 377.3036154793411,
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"formula_full": "Sn6 F16",
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"formula_anonymous": "A3B8",
"energy": -114.23174633,
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"updated_at": "2021-11-28T01:34:24.524000Z",
"spacegroup": 14
},
{
"id": "mp-21679",
"created_at": "2022-09-04T14:39:05.844554Z",
"structure_string": "Fe7 Pb7 F34\n1.0\n5.700439 8.272603 0.000000\n-5.700439 8.272603 0.000000\n0.000000 1.708881 7.543913\nFe Pb F\n7 7 34\ndirect\n0.500000 0.500000 0.500000 Fe\n0.163894 0.163894 0.465258 Fe\n0.836106 0.836106 0.534742 Fe\n0.862771 0.352294 0.199322 Fe\n0.352294 0.862771 0.199322 Fe\n0.137229 0.647706 0.800678 Fe\n0.647706 0.137229 0.800678 Fe\n0.000000 0.000000 0.000000 Pb\n0.259406 0.259406 0.898961 Pb\n0.740594 0.740594 0.101039 Pb\n0.836227 0.455780 0.704088 Pb\n0.455780 0.836227 0.704088 Pb\n0.163773 0.544220 0.295912 Pb\n0.544220 0.163773 0.295912 Pb\n0.742559 0.990975 0.991358 F\n0.990975 0.742559 0.991358 F\n0.257441 0.009025 0.008642 F\n0.009025 0.257441 0.008642 F\n0.245600 0.505465 0.981072 F\n0.505465 0.245600 0.981072 F\n0.754400 0.494535 0.018928 F\n0.494535 0.754400 0.018928 F\n0.036388 0.514783 0.805636 F\n0.514783 0.036388 0.805636 F\n0.963612 0.485217 0.194364 F\n0.485217 0.963612 0.194364 F\n0.788002 0.225961 0.806515 F\n0.225961 0.788002 0.806515 F\n0.211998 0.774039 0.193485 F\n0.774039 0.211998 0.193485 F\n0.281547 0.551210 0.615065 F\n0.551210 0.281547 0.615065 F\n0.718453 0.448790 0.384935 F\n0.448790 0.718453 0.384935 F\n0.024953 0.781832 0.615512 F\n0.781832 0.024953 0.615512 F\n0.975047 0.218168 0.384488 F\n0.218168 0.975047 0.384488 F\n0.111408 0.353410 0.540033 F\n0.353410 0.111408 0.540033 F\n0.888592 0.646590 0.459967 F\n0.646590 0.888592 0.459967 F\n0.752411 0.752411 0.769350 F\n0.247589 0.247589 0.230650 F\n0.098305 0.098305 0.702261 F\n0.901695 0.901695 0.297739 F\n0.572319 0.572319 0.688046 F\n0.427681 0.427681 0.311954 F\n",
"nsites": 48,
"nelements": 3,
"elements": [
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"Pb",
"F"
],
"chemical_system": "F-Fe-Pb",
"density": 5.804880103774464,
"density_atomic": 0.0674627568584228,
"volume": 711.5036834431877,
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"formula_full": "Fe7 Pb7 F34",
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"formula_anonymous": "A7B7C34",
"energy": -278.03904188,
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"spacegroup": 12
},
{
"id": "mp-29827",
"created_at": "2022-09-04T14:39:17.975676Z",
"structure_string": "Rb16 Hg20 Te52\n1.0\n9.372655 0.000000 0.000000\n0.000000 10.260309 0.000000\n0.000000 0.000000 35.491478\nRb Hg Te\n16 20 52\ndirect\n0.507133 0.725597 0.984853 Rb\n0.007133 0.274403 0.015147 Rb\n0.992867 0.225597 0.515147 Rb\n0.492867 0.774403 0.484853 Rb\n0.492867 0.274403 0.015147 Rb\n0.992867 0.725597 0.984853 Rb\n0.007133 0.774403 0.484853 Rb\n0.507133 0.225597 0.515147 Rb\n0.750000 0.082988 0.840396 Rb\n0.250000 0.917012 0.159604 Rb\n0.750000 0.582988 0.659604 Rb\n0.250000 0.417012 0.340396 Rb\n0.250000 0.587905 0.753402 Rb\n0.750000 0.412095 0.246598 Rb\n0.250000 0.087905 0.746598 Rb\n0.750000 0.912095 0.253402 Rb\n0.750000 0.444113 0.802908 Hg\n0.250000 0.555887 0.197092 Hg\n0.750000 0.944113 0.697092 Hg\n0.250000 0.055887 0.302908 Hg\n0.475201 0.290905 0.903070 Hg\n0.975201 0.709095 0.096930 Hg\n0.024799 0.790905 0.596930 Hg\n0.524799 0.209095 0.403070 Hg\n0.524799 0.709095 0.096930 Hg\n0.024799 0.290905 0.903070 Hg\n0.975201 0.209095 0.403070 Hg\n0.475201 0.790905 0.596930 Hg\n0.491793 0.627664 0.855523 Hg\n0.991793 0.372336 0.144477 Hg\n0.008207 0.127664 0.644477 Hg\n0.508207 0.872336 0.355523 Hg\n0.508207 0.372336 0.144477 Hg\n0.008207 0.627664 0.855523 Hg\n0.991793 0.872336 0.355523 Hg\n0.491793 0.127664 0.644477 Hg\n0.472425 0.370342 0.824684 Te\n0.972425 0.629658 0.175316 Te\n0.027575 0.870342 0.675316 Te\n0.527575 0.129658 0.324684 Te\n0.527575 0.629658 0.175316 Te\n0.027575 0.370342 0.824684 Te\n0.972425 0.129658 0.324684 Te\n0.472425 0.870342 0.675316 Te\n0.250000 0.430476 0.941814 Te\n0.750000 0.569524 0.058186 Te\n0.250000 0.930476 0.558186 Te\n0.750000 0.069524 0.441814 Te\n0.750000 0.640432 0.903710 Te\n0.250000 0.359568 0.096290 Te\n0.750000 0.140432 0.596290 Te\n0.250000 0.859568 0.403710 Te\n0.750000 0.393510 0.936935 Te\n0.250000 0.606490 0.063065 Te\n0.750000 0.893510 0.563065 Te\n0.250000 0.106490 0.436935 Te\n0.250000 0.705164 0.901032 Te\n0.750000 0.294836 0.098968 Te\n0.250000 0.205164 0.598968 Te\n0.750000 0.794836 0.401032 Te\n0.250000 0.946730 0.855241 Te\n0.750000 0.053270 0.144759 Te\n0.250000 0.446730 0.644759 Te\n0.750000 0.553270 0.355241 Te\n0.750000 0.705447 0.765515 Te\n0.250000 0.294553 0.234485 Te\n0.750000 0.205447 0.734485 Te\n0.250000 0.794553 0.265515 Te\n0.502957 0.833400 0.801948 Te\n0.002957 0.166600 0.198052 Te\n0.997043 0.333400 0.698052 Te\n0.497043 0.666600 0.301948 Te\n0.497043 0.166600 0.198052 Te\n0.997043 0.833400 0.801948 Te\n0.002957 0.666600 0.301948 Te\n0.502957 0.333400 0.698052 Te\n0.750000 0.037407 0.968380 Te\n0.250000 0.962593 0.031620 Te\n0.750000 0.537407 0.531620 Te\n0.250000 0.462593 0.468380 Te\n0.505574 0.020914 0.920619 Te\n0.005574 0.979086 0.079381 Te\n0.994426 0.520914 0.579381 Te\n0.494426 0.479086 0.420619 Te\n0.494426 0.979086 0.079381 Te\n0.994426 0.020914 0.920619 Te\n0.005574 0.479086 0.420619 Te\n0.505574 0.520914 0.579381 Te\n",
"nsites": 88,
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"elements": [
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"Hg",
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],
"chemical_system": "Hg-Rb-Te",
"density": 5.845303868133963,
"density_atomic": 0.025783122692131753,
"volume": 3413.085414469792,
"volume_molar": 23.356909990727303,
"formula_full": "Rb16 Hg20 Te52",
"formula_reduced": "Rb4Hg5Te13",
"formula_anonymous": "A4B5C13",
"energy": -242.00310713,
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"updated_at": "2021-11-28T01:34:24.524000Z",
"spacegroup": 62
},
{
"id": "mp-1100929",
"created_at": "2022-09-04T14:39:33.485452Z",
"structure_string": "V9 O20\n1.0\n6.162132 0.496203 -0.376176\n0.595155 5.440637 -4.032680\n-0.569490 -0.257276 11.377301\nV O\n9 20\ndirect\n0.132614 0.029145 0.590283 V\n0.919187 0.533028 0.539099 V\n0.972536 0.047649 0.847720 V\n0.373152 0.443776 0.868944 V\n0.533367 0.011657 0.463863 V\n0.476566 0.490094 0.383215 V\n0.659793 0.463485 0.116861 V\n0.000954 0.112178 0.183165 V\n0.819342 0.544965 0.839699 V\n0.084314 0.824181 0.637770 O\n0.968164 0.755402 0.046128 O\n0.936988 0.701775 0.774427 O\n0.290901 0.798313 0.413780 O\n0.195585 0.772064 0.022945 O\n0.354325 0.434770 0.091772 O\n0.195265 0.313497 0.375119 O\n0.380728 0.199048 0.654188 O\n0.475105 0.302955 0.152021 O\n0.421194 0.230065 0.405147 O\n0.691593 0.766281 0.503760 O\n0.543248 0.660143 0.857257 O\n0.700107 0.761997 0.269958 O\n0.597391 0.720814 0.597413 O\n0.683915 0.348566 0.912084 O\n0.931993 0.219748 0.059669 O\n0.802526 0.215111 0.607613 O\n0.785144 0.308697 0.334671 O\n0.083237 0.290911 0.819792 O\n0.962748 0.211526 0.518906 O\n",
"nsites": 29,
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"elements": [
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"O"
],
"chemical_system": "O-V",
"density": 3.477591384831655,
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"formula_full": "V9 O20",
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"updated_at": "2021-11-28T01:34:24.530000Z",
"spacegroup": 1
},
{
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"id": "mp-1201953",
"created_at": "2022-09-04T14:39:46.604599Z",
"structure_string": "Ba6 Al4 B20 H8 O46\n1.0\n0.000000 6.152453 23.165457\n3.651858 0.000000 23.165457\n3.651858 6.152453 0.000000\nBa Al B H O\n6 4 20 8 46\ndirect\n0.787638 0.524238 0.219372 Ba\n0.219372 0.468751 0.787638 Ba\n0.781249 0.030628 0.725762 Ba\n0.725762 0.462362 0.781249 Ba\n0.741218 0.758782 0.741218 Ba\n0.491218 0.508782 0.491218 Ba\n0.450231 0.886591 0.908998 Al\n0.908998 0.754180 0.450231 Al\n0.495820 0.341002 0.363409 Al\n0.363409 0.799769 0.495820 Al\n0.272024 0.052434 0.625964 B\n0.625964 0.049577 0.272024 B\n0.200423 0.624036 0.197566 B\n0.197566 0.977976 0.200423 B\n0.899426 0.437222 0.693906 B\n0.693906 0.969446 0.899426 B\n0.280554 0.556094 0.812778 B\n0.812778 0.350574 0.280554 B\n0.261596 0.181006 0.990644 B\n0.990644 0.566754 0.261596 B\n0.683246 0.259356 0.068994 B\n0.068994 0.988404 0.683246 B\n0.159537 0.376696 0.888645 B\n0.888645 0.575123 0.159537 B\n0.674877 0.361355 0.873304 B\n0.873304 0.090463 0.674877 B\n0.171551 0.133708 0.352687 B\n0.352687 0.342054 0.171551 B\n0.907946 0.897313 0.116292 B\n0.116292 0.078449 0.907946 B\n0.977909 0.426942 0.457475 H\n0.457475 0.137674 0.977909 H\n0.112326 0.792525 0.823058 H\n0.823058 0.272091 0.112326 H\n0.184740 0.380381 0.592029 H\n0.592029 0.842850 0.184740 H\n0.407150 0.657971 0.869619 H\n0.869619 0.065260 0.407150 H\n0.900346 0.496619 0.614630 O\n0.614630 0.988405 0.900346 O\n0.261595 0.635370 0.753381 O\n0.753381 0.349654 0.261595 O\n0.957299 0.542701 0.957299 O\n0.707299 0.292701 0.707299 O\n0.429873 0.893866 0.679219 O\n0.679219 0.997042 0.429873 O\n0.252958 0.570781 0.356134 O\n0.356134 0.820127 0.252958 O\n0.050769 0.372622 0.141901 O\n0.141901 0.434708 0.050769 O\n0.815292 0.108099 0.877378 O\n0.877378 0.199231 0.815292 O\n0.322060 0.175167 0.874465 O\n0.874465 0.628308 0.322060 O\n0.621692 0.375535 0.074833 O\n0.074833 0.927940 0.621692 O\n0.424837 0.985169 0.955751 O\n0.955751 0.634243 0.424837 O\n0.615757 0.294249 0.264831 O\n0.264831 0.825163 0.615757 O\n0.064758 0.267583 0.765510 O\n0.765510 0.902149 0.064757 O\n0.347851 0.484490 0.982417 O\n0.982417 0.185243 0.347851 O\n0.234720 0.340942 0.690808 O\n0.690808 0.733530 0.234720 O\n0.516470 0.559192 0.909058 O\n0.909058 0.015280 0.516470 O\n0.330431 0.986791 0.410392 O\n0.410392 0.272386 0.330431 O\n0.977614 0.839608 0.263209 O\n0.263209 0.919569 0.977614 O\n0.956765 0.344485 0.508177 O\n0.508177 0.190573 0.956765 O\n0.059427 0.741823 0.905515 O\n0.905515 0.293235 0.059427 O\n0.691360 0.621978 0.876098 O\n0.876098 0.810563 0.691360 O\n0.439437 0.373902 0.628022 O\n0.628022 0.558640 0.439437 O\n0.224027 0.074932 0.146794 O\n0.146794 0.554247 0.224027 O\n0.695753 0.103206 0.175068 O\n0.175068 0.025973 0.695753 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Ba",
"Al",
"B",
"H",
"O"
],
"chemical_system": "Al-B-Ba-H-O",
"density": 3.0183544959857675,
"density_atomic": 0.08069492671364648,
"volume": 1040.9576341531592,
"volume_molar": 7.462849283412987,
"formula_full": "Ba6 Al4 B20 H8 O46",
"formula_reduced": "Ba3Al2B10H4O23",
"formula_anonymous": "A2B3C4D10E23",
"energy": -653.97268594,
"energy_per_atom": -7.785389118333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -622.37068594,
"band_gap": 4.970899999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001127,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.545000Z",
"spacegroup": 43
}
]
}