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{
"id": "mp-1224026",
"created_at": "2022-09-04T14:46:38.493564Z",
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{
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{
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"structure_string": "Tb4 Mo4 O14\n1.0\n0.000000 5.216802 5.216802\n5.216802 0.000000 5.216802\n5.216802 5.216802 0.000000\nTb Mo O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Tb\n0.625000 0.125000 0.125000 Tb\n0.125000 0.125000 0.625000 Tb\n0.125000 0.625000 0.125000 Tb\n0.625000 0.625000 0.625000 Mo\n0.125000 0.625000 0.625000 Mo\n0.625000 0.625000 0.125000 Mo\n0.625000 0.125000 0.625000 Mo\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.286961 0.286961 0.713039 O\n0.536961 0.536961 0.963039 O\n0.713039 0.286961 0.713039 O\n0.713039 0.286961 0.286961 O\n0.286961 0.713039 0.713039 O\n0.286961 0.713039 0.286961 O\n0.713039 0.713039 0.286961 O\n0.963039 0.536961 0.536961 O\n0.536961 0.963039 0.963039 O\n0.963039 0.963039 0.536961 O\n0.963039 0.536961 0.963039 O\n0.536961 0.963039 0.536961 O\n",
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{
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"created_at": "2022-09-04T14:46:38.629642Z",
"structure_string": "Cs6 Cr4 Cl18\n1.0\n3.721787 -6.446324 0.000000\n3.721787 6.446324 0.000000\n0.000000 0.000000 18.475372\nCs Cr Cl\n6 4 18\ndirect\n0.000000 0.000000 0.250000 Cs\n0.000000 0.000000 0.750000 Cs\n0.333333 0.666667 0.427158 Cs\n0.666667 0.333333 0.572842 Cs\n0.666667 0.333333 0.927158 Cs\n0.333333 0.666667 0.072842 Cs\n0.333333 0.666667 0.663017 Cr\n0.666667 0.333333 0.336983 Cr\n0.666667 0.333333 0.163017 Cr\n0.333333 0.666667 0.836983 Cr\n0.523072 0.476928 0.250000 Cl\n0.523072 0.046144 0.250000 Cl\n0.953856 0.476928 0.250000 Cl\n0.476928 0.523072 0.750000 Cl\n0.476928 0.953856 0.750000 Cl\n0.046144 0.523072 0.750000 Cl\n0.816416 0.183584 0.403576 Cl\n0.816416 0.632831 0.403576 Cl\n0.367169 0.183584 0.403576 Cl\n0.183584 0.816416 0.596424 Cl\n0.183584 0.367169 0.596424 Cl\n0.632831 0.816416 0.596424 Cl\n0.183584 0.816416 0.903576 Cl\n0.183584 0.367169 0.903576 Cl\n0.632831 0.816416 0.903576 Cl\n0.816416 0.183584 0.096424 Cl\n0.816416 0.632831 0.096424 Cl\n0.367169 0.183584 0.096424 Cl\n",
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{
"id": "mp-1184283",
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"structure_string": "Eu1 Ga1 Au2\n1.0\n0.000000 3.543317 3.543317\n3.543317 0.000000 3.543317\n3.543317 3.543317 0.000000\nEu Ga Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Ga\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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{
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{
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{
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"created_at": "2022-09-04T14:46:38.574742Z",
"structure_string": "Li8 Fe8 Si16 O48\n1.0\n5.242964 0.000000 0.000000\n-0.001445 9.072040 0.000000\n-0.064749 -0.002268 18.465244\nLi Fe Si O\n8 8 16 48\ndirect\n0.619285 0.001317 0.875774 Li\n0.117914 0.500500 0.876142 Li\n0.119181 0.342577 0.625977 Li\n0.118761 0.011017 0.623719 Li\n0.380256 0.510329 0.376811 Li\n0.381465 0.843251 0.375388 Li\n0.380207 0.353943 0.124524 Li\n0.881622 0.148410 0.124604 Li\n0.612786 0.641749 0.874735 Fe\n0.113499 0.859657 0.874844 Fe\n0.615222 0.132235 0.625593 Fe\n0.622854 0.487071 0.625779 Fe\n0.877474 0.987962 0.375146 Fe\n0.884437 0.632908 0.376732 Fe\n0.377854 0.019204 0.124458 Fe\n0.875455 0.482794 0.124369 Fe\n0.707825 0.338558 0.972420 Si\n0.208007 0.161813 0.972513 Si\n0.439727 0.338360 0.774905 Si\n0.934203 0.159012 0.772748 Si\n0.427629 0.840530 0.727059 Si\n0.928420 0.665231 0.726224 Si\n0.711903 0.836885 0.526927 Si\n0.210419 0.666443 0.526265 Si\n0.788479 0.336824 0.473682 Si\n0.290278 0.166474 0.474349 Si\n0.070798 0.343148 0.273293 Si\n0.569587 0.162640 0.274204 Si\n0.075376 0.837901 0.226338 Si\n0.580342 0.658883 0.228200 Si\n0.785462 0.831653 0.026107 Si\n0.285034 0.668193 0.025975 Si\n0.415288 0.290402 0.948268 O\n0.916162 0.210308 0.948396 O\n0.792128 0.831665 0.936245 O\n0.291342 0.668021 0.936044 O\n0.786140 0.490731 0.931202 O\n0.287556 0.009646 0.931721 O\n0.437456 0.830255 0.816485 O\n0.934565 0.670270 0.815648 O\n0.945786 0.996223 0.810060 O\n0.443251 0.503379 0.809532 O\n0.667675 0.230949 0.805379 O\n0.166307 0.267657 0.800233 O\n0.160709 0.768164 0.696495 O\n0.655912 0.734085 0.694947 O\n0.920700 0.503685 0.687876 O\n0.437449 0.004440 0.692885 O\n0.452871 0.337574 0.684948 O\n0.926197 0.157711 0.684221 O\n0.797119 0.989199 0.565787 O\n0.321377 0.524570 0.570654 O\n0.776533 0.338925 0.563583 O\n0.309666 0.152383 0.562549 O\n0.411868 0.801628 0.546934 O\n0.912545 0.704332 0.554058 O\n0.088290 0.301332 0.453469 O\n0.587813 0.204522 0.446366 O\n0.725036 0.838180 0.437118 O\n0.192066 0.653049 0.438242 O\n0.701819 0.488706 0.434901 O\n0.178977 0.025003 0.429984 O\n0.050834 0.839173 0.315262 O\n0.577101 0.658524 0.316148 O\n0.576696 0.003501 0.315389 O\n0.062155 0.504993 0.310333 O\n0.339230 0.269440 0.302190 O\n0.843692 0.232721 0.303733 O\n0.346780 0.765518 0.199327 O\n0.846321 0.732335 0.194352 O\n0.581105 0.500748 0.187190 O\n0.084297 0.998489 0.187791 O\n0.060227 0.346334 0.184854 O\n0.563363 0.152909 0.185816 O\n0.673235 0.975830 0.066741 O\n0.172330 0.524409 0.066422 O\n0.706033 0.348462 0.061136 O\n0.206341 0.151711 0.061351 O\n0.089350 0.805385 0.051023 O\n0.588542 0.695055 0.050908 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.2512212171176786,
"density_atomic": 0.09108630902394367,
"volume": 878.287866280437,
"volume_molar": 6.611466448176062,
"formula_full": "Li8 Fe8 Si16 O48",
"formula_reduced": "LiFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -625.04315408,
"energy_per_atom": -7.8130394260000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -574.01915408,
"band_gap": 2.6008000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.000299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.679000Z",
"spacegroup": 1
},
{
"id": "mp-766542",
"created_at": "2022-09-04T14:46:35.048295Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.101228 0.000000 0.000000\n0.000000 6.381028 0.000000\n0.000000 0.000000 10.844510\nLi Fe Si O\n4 4 4 16\ndirect\n0.173451 0.710216 0.171410 Li\n0.326549 0.710216 0.671410 Li\n0.673451 0.210216 0.328590 Li\n0.826549 0.210216 0.828590 Li\n0.175790 0.961471 0.415374 Fe\n0.324210 0.961471 0.915374 Fe\n0.675790 0.461471 0.084626 Fe\n0.824210 0.461471 0.584626 Fe\n0.171607 0.207769 0.164881 Si\n0.328393 0.207769 0.664881 Si\n0.671607 0.707769 0.335119 Si\n0.828393 0.707769 0.835119 Si\n0.148767 0.737307 0.836146 O\n0.219647 0.179568 0.807328 O\n0.190545 0.422430 0.609105 O\n0.243657 0.995650 0.084027 O\n0.256343 0.995650 0.584027 O\n0.309455 0.422430 0.109105 O\n0.280353 0.179568 0.307328 O\n0.351233 0.737307 0.336146 O\n0.648767 0.237307 0.663854 O\n0.719647 0.679568 0.692672 O\n0.690545 0.922430 0.890895 O\n0.743657 0.495650 0.415973 O\n0.756343 0.495650 0.915973 O\n0.809455 0.922430 0.390895 O\n0.780353 0.679568 0.192672 O\n0.851233 0.237307 0.163854 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.914060369351726,
"density_atomic": 0.07932000130049663,
"volume": 353.00049849879025,
"volume_molar": 7.5922096082495845,
"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -212.28863321,
"energy_per_atom": -7.581736900357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -192.27263321,
"band_gap": 2.8705,
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"is_magnetic": true,
"total_magnetization": 20.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.970000Z",
"spacegroup": 33
}
]
}