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{
"id": "mp-667320",
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"structure_string": "Se32 Cl128\n1.0\n16.941885 0.000000 0.000000\n0.000000 16.941885 0.000000\n0.000000 0.000000 16.941885\nSe Cl\n32 128\ndirect\n0.091474 0.598611 0.669436 Se\n0.830564 0.901389 0.591474 Se\n0.088303 0.911697 0.911697 Se\n0.401389 0.669436 0.908526 Se\n0.591474 0.830564 0.901389 Se\n0.908526 0.401389 0.669436 Se\n0.401389 0.330564 0.091474 Se\n0.598611 0.669436 0.091474 Se\n0.588303 0.411697 0.411697 Se\n0.169436 0.901389 0.408526 Se\n0.911697 0.911697 0.088303 Se\n0.411697 0.588303 0.411697 Se\n0.098611 0.591474 0.169436 Se\n0.830564 0.098611 0.408526 Se\n0.330564 0.091474 0.401389 Se\n0.330564 0.908526 0.598611 Se\n0.408526 0.169436 0.901389 Se\n0.669436 0.908526 0.401389 Se\n0.908526 0.598611 0.330564 Se\n0.901389 0.408526 0.169436 Se\n0.669436 0.091474 0.598611 Se\n0.088303 0.088303 0.088303 Se\n0.411697 0.411697 0.588303 Se\n0.588303 0.588303 0.588303 Se\n0.408526 0.830564 0.098611 Se\n0.901389 0.591474 0.830564 Se\n0.098611 0.408526 0.830564 Se\n0.911697 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Cl\n0.597193 0.312969 0.779391 Cl\n0.402807 0.687031 0.779391 Cl\n0.083744 0.781462 0.921392 Cl\n0.416256 0.421392 0.718538 Cl\n",
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"elements": [
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],
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"density": 2.4124475468818805,
"density_atomic": 0.032902946724358124,
"volume": 4862.786343739591,
"volume_molar": 18.302739904878475,
"formula_full": "Se32 Cl128",
"formula_reduced": "SeCl4",
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"updated_at": "2021-11-28T01:35:06.878000Z",
"spacegroup": 218
},
{
"id": "mp-1214991",
"created_at": "2022-09-04T14:40:37.960140Z",
"structure_string": "Cs16 Zn8 Si40 O96\n1.0\n0.000000 -13.884040 0.000000\n-13.871324 0.000000 0.000000\n0.000000 0.000000 -13.997826\nCs Zn Si O\n16 8 40 96\ndirect\n0.644349 0.873144 0.640629 Cs\n0.355651 0.126856 0.359371 Cs\n0.355651 0.626856 0.140629 Cs\n0.144349 0.126856 0.859371 Cs\n0.644349 0.373144 0.859371 Cs\n0.855651 0.873144 0.140629 Cs\n0.855651 0.373144 0.359371 Cs\n0.144349 0.626856 0.640629 Cs\n0.894142 0.621595 0.891483 Cs\n0.105858 0.378405 0.108517 Cs\n0.105858 0.878405 0.391483 Cs\n0.394142 0.378405 0.608517 Cs\n0.894142 0.121595 0.608517 Cs\n0.605858 0.621595 0.391483 Cs\n0.605858 0.121595 0.108517 Cs\n0.394142 0.878405 0.891483 Cs\n0.664907 0.879584 0.925817 Zn\n0.335093 0.120416 0.074183 Zn\n0.335093 0.620416 0.425817 Zn\n0.164907 0.120416 0.574183 Zn\n0.664907 0.379584 0.574183 Zn\n0.835093 0.879584 0.425817 Zn\n0.835093 0.379584 0.074183 Zn\n0.164907 0.620416 0.925817 Zn\n0.924406 0.836304 0.642055 Si\n0.075594 0.163696 0.357945 Si\n0.075594 0.663696 0.142055 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"elements": [
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],
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"density": 3.270223308605813,
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"volume": 2695.8415510678974,
"volume_molar": 10.146710804492255,
"formula_full": "Cs16 Zn8 Si40 O96",
"formula_reduced": "Cs2ZnSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1196.36376188,
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"updated_at": "2021-11-28T01:35:04.851000Z",
"spacegroup": 61
},
{
"id": "mp-1019609",
"created_at": "2022-09-04T14:40:43.853475Z",
"structure_string": "Cs8 Sr8 Li12 B12 P24 O96\n1.0\n12.878378 0.000000 0.000000\n0.000000 12.878378 0.000000\n0.000000 0.000000 12.878378\nCs Sr Li B P O\n8 8 12 12 24 96\ndirect\n0.648627 0.351373 0.851373 Cs\n0.148627 0.148627 0.148627 Cs\n0.851373 0.648627 0.351373 Cs\n0.351373 0.851373 0.648627 Cs\n0.653560 0.846440 0.153560 Cs\n0.846440 0.153560 0.653560 Cs\n0.346440 0.346440 0.346440 Cs\n0.153560 0.653560 0.846440 Cs\n0.593976 0.593976 0.593976 Sr\n0.406024 0.093976 0.906024 Sr\n0.093976 0.906024 0.406024 Sr\n0.906024 0.406024 0.093976 Sr\n0.429818 0.570182 0.070182 Sr\n0.929818 0.929818 0.929818 Sr\n0.070182 0.429818 0.570182 Sr\n0.570182 0.070182 0.429818 Sr\n0.695400 0.561198 0.097678 Li\n0.902322 0.195400 0.938802 Li\n0.061198 0.402322 0.304600 Li\n0.195400 0.938802 0.902322 Li\n0.402322 0.304600 0.061198 Li\n0.561198 0.097678 0.695400 Li\n0.304600 0.061198 0.402322 Li\n0.097678 0.695400 0.561198 Li\n0.938802 0.902322 0.195400 Li\n0.804600 0.438802 0.597678 Li\n0.597678 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{
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{
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{
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0.750362 Mn\n0.500173 0.999914 0.000030 Mn\n0.999424 0.500310 0.000028 V\n0.249765 0.750769 0.749811 V\n0.250078 0.749999 0.249944 V\n0.000034 0.000106 0.000108 V\n0.249980 0.250688 0.749769 V\n0.250488 0.249379 0.249653 V\n0.499910 0.499888 0.499858 V\n0.499364 0.499484 0.999705 V\n0.500540 0.999680 0.500015 V\n0.749977 0.749229 0.250227 V\n0.749953 0.250026 0.750052 V\n0.750275 0.249294 0.250249 V\n0.998977 0.751938 0.623931 P\n0.061889 0.937963 0.312899 P\n0.999598 0.749761 0.125562 P\n0.183217 0.808868 0.937281 P\n0.000317 0.251178 0.874978 P\n0.001400 0.248360 0.376396 P\n0.062303 0.437242 0.188562 P\n0.315804 0.691476 0.562701 P\n0.191006 0.318076 0.561898 P\n0.499609 0.751332 0.876469 P\n0.565567 0.937714 0.689037 P\n0.310840 0.184807 0.938584 P\n0.500374 0.750384 0.374370 P\n0.437967 0.561358 0.187305 P\n0.559712 0.434538 0.812071 P\n0.499706 0.248722 0.625112 P\n0.437928 0.062569 0.311472 P\n0.688326 0.813846 0.061754 P\n0.500077 0.248431 0.123176 P\n0.809841 0.683213 0.437823 P\n0.684787 0.309036 0.437561 P\n0.934194 0.562476 0.810980 P\n0.816168 0.190622 0.062541 P\n0.940425 0.066100 0.687626 P\n0.011945 0.902294 0.104055 O\n0.047944 0.847719 0.938773 O\n0.060830 0.856816 0.553236 O\n0.104950 0.987586 0.400349 O\n0.102600 0.813432 0.692766 O\n0.102795 0.803298 0.309062 O\n0.010479 0.399647 0.397197 O\n0.089896 0.590263 0.795165 O\n0.150893 0.761976 0.147145 O\n0.054373 0.357759 0.556331 O\n0.158734 0.651051 0.953784 O\n0.060571 0.352728 0.944504 O\n0.106742 0.489385 0.101771 O\n0.237112 0.853048 0.850022 O\n0.134832 0.543417 0.253747 O\n0.211928 0.621068 0.497000 O\n0.102507 0.311589 0.804836 O\n0.101090 0.301177 0.192669 O\n0.286312 0.879010 0.003260 O\n0.262439 0.647909 0.650140 O\n0.365385 0.956639 0.246112 O\n0.339862 0.849058 0.545991 O\n0.096892 0.092103 0.704764 O\n0.152445 0.260442 0.355777 O\n0.409934 0.910616 0.704648 O\n0.349011 0.737901 0.352670 O\n0.168135 0.163864 0.546846 O\n0.238762 0.362921 0.648893 O\n0.136519 0.046711 0.247935 O\n0.398123 0.691057 0.806656 O\n0.397415 0.696269 0.190952 O\n0.203267 0.111585 0.004040 O\n0.297472 0.392535 0.495743 O\n0.509868 0.903668 0.897631 O\n0.261177 0.141737 0.851930 O\n0.363506 0.452380 0.252109 O\n0.436855 0.647609 0.946348 O\n0.337177 0.340663 0.954628 O\n0.395177 0.511408 0.100145 O\n0.451043 0.652605 0.560960 O\n0.403096 0.408837 0.795081 O\n0.553417 0.855442 0.057320 O\n0.348895 0.236623 0.143872 O\n0.608906 0.987006 0.601789 O\n0.560160 0.852414 0.443716 O\n0.489198 0.598443 0.395667 O\n0.396970 0.188318 0.695118 O\n0.399075 0.198617 0.307430 O\n0.607263 0.801699 0.693897 O\n0.604104 0.810829 0.304507 O\n0.510813 0.400587 0.603505 O\n0.440198 0.146528 0.555673 O\n0.393213 0.010367 0.398126 O\n0.651094 0.763159 0.856430 O\n0.446277 0.144000 0.943326 O\n0.592804 0.586328 0.205094 O\n0.549563 0.347834 0.439587 O\n0.601907 0.486688 0.898865 O\n0.661807 0.658309 0.045170 O\n0.562187 0.352052 0.053192 O\n0.631216 0.540449 0.746295 O\n0.737429 0.856104 0.148999 O\n0.488940 0.095709 0.102054 O\n0.702538 0.608118 0.503211 O\n0.796623 0.887833 0.997020 O\n0.600502 0.299237 0.810129 O\n0.601184 0.308002 0.192859 O\n0.868986 0.960533 0.753698 O\n0.762583 0.639340 0.350214 O\n0.832732 0.837236 0.453223 O\n0.651028 0.261140 0.646888 O\n0.593985 0.087625 0.294781 O\n0.847702 0.740067 0.643842 O\n0.907283 0.912824 0.294914 O\n0.660550 0.151293 0.453897 O\n0.637473 0.043641 0.754127 O\n0.737898 0.353081 0.350226 O\n0.892689 0.698598 0.806031 O\n0.713184 0.120755 0.996438 O\n0.896506 0.689186 0.195590 O\n0.788628 0.379192 0.503334 O\n0.862360 0.456378 0.746001 O\n0.762460 0.146019 0.149647 O\n0.891030 0.513159 0.898333 O\n0.939034 0.648341 0.056144 O\n0.840815 0.348597 0.046373 O\n0.945879 0.642729 0.443095 O\n0.849076 0.239008 0.853287 O\n0.906185 0.411566 0.205490 O\n0.990725 0.601002 0.603154 O\n0.899268 0.201214 0.689841 O\n0.898115 0.187631 0.307723 O\n0.897931 0.014217 0.600602 O\n0.940251 0.143344 0.447041 O\n0.951413 0.151804 0.060729 O\n0.987972 0.098670 0.896763 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.290695906299747,
"density_atomic": 0.09675852432742559,
"volume": 1653.6010766200682,
"volume_molar": 6.223886527683497,
"formula_full": "Li24 Mn4 V12 P24 O96",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -1217.9270722,
"energy_per_atom": -7.612044201250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1124.9030722,
"band_gap": 0.4703000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0000019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.030000Z",
"spacegroup": 1
}
]
}