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{
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{
"id": "mp-772898",
"created_at": "2022-09-04T14:44:07.198587Z",
"structure_string": "Al8 Ga8 O24\n1.0\n5.001676 0.000000 0.000000\n0.000000 8.601477 0.000000\n0.000000 0.000000 9.277844\nAl Ga O\n8 8 24\ndirect\n0.171465 0.154299 0.000962 Al\n0.182096 0.836752 0.804623 Al\n0.317904 0.336752 0.304623 Al\n0.328535 0.654299 0.500962 Al\n0.671465 0.345701 0.000962 Al\n0.682096 0.663248 0.804623 Al\n0.817904 0.163248 0.304623 Al\n0.828535 0.845701 0.500962 Al\n0.169382 0.467835 0.798467 Ga\n0.187885 0.149230 0.583632 Ga\n0.312115 0.649230 0.083632 Ga\n0.330618 0.967835 0.298467 Ga\n0.669382 0.032165 0.798467 Ga\n0.687885 0.350770 0.583632 Ga\n0.812115 0.850770 0.083632 Ga\n0.830618 0.532165 0.298467 Ga\n0.005987 0.326792 0.942306 O\n0.009082 0.010198 0.430145 O\n0.020457 0.677503 0.918071 O\n0.158404 0.829343 0.170127 O\n0.147392 0.164550 0.194665 O\n0.160141 0.492818 0.201391 O\n0.339859 0.992818 0.701391 O\n0.352608 0.664550 0.694665 O\n0.341596 0.329343 0.670127 O\n0.479543 0.177503 0.418071 O\n0.490918 0.510198 0.930145 O\n0.494013 0.826792 0.442306 O\n0.505987 0.173208 0.942306 O\n0.509082 0.489802 0.430145 O\n0.520457 0.822497 0.918071 O\n0.658404 0.670657 0.170127 O\n0.647392 0.335450 0.194665 O\n0.660141 0.007182 0.201391 O\n0.839859 0.507182 0.701391 O\n0.852608 0.835450 0.694665 O\n0.841596 0.170657 0.670127 O\n0.979543 0.322497 0.418071 O\n0.990918 0.989802 0.930145 O\n0.994013 0.673208 0.442306 O\n",
"nsites": 40,
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"elements": [
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"Ga",
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"density": 4.815930171239055,
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"volume": 399.14955897707586,
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"formula_full": "Al8 Ga8 O24",
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"spacegroup": 33
},
{
"id": "mp-6023",
"created_at": "2022-09-04T14:44:05.699595Z",
"structure_string": "Tl2 Sn1 As2 S6\n1.0\n3.382988 -5.859507 0.000000\n3.382988 5.859507 0.000000\n0.000000 0.000000 7.491107\nTl Sn As S\n2 1 2 6\ndirect\n0.333333 0.666667 0.380631 Tl\n0.666667 0.333333 0.619369 Tl\n0.000000 0.000000 0.000000 Sn\n0.666667 0.333333 0.069426 As\n0.333333 0.666667 0.930574 As\n0.889964 0.226486 0.221815 S\n0.336522 0.110036 0.221815 S\n0.773514 0.663478 0.221815 S\n0.110036 0.773514 0.778185 S\n0.663478 0.889964 0.778185 S\n0.226486 0.336522 0.778185 S\n",
"nsites": 11,
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"elements": [
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],
"chemical_system": "As-S-Sn-Tl",
"density": 4.862794652971724,
"density_atomic": 0.037038650463660706,
"volume": 296.9870624954951,
"volume_molar": 16.259071765879895,
"formula_full": "Tl2 Sn1 As2 S6",
"formula_reduced": "Tl2Sn(AsS3)2",
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"updated_at": "2021-11-28T01:36:22.746000Z",
"spacegroup": 147
},
{
"id": "mp-560742",
"created_at": "2022-09-04T14:44:06.779731Z",
"structure_string": "Ba4 Te2 P4 O18\n1.0\n7.064393 0.000000 0.000000\n1.884710 7.275284 0.000000\n1.567221 1.719895 8.734962\nBa Te P O\n4 2 4 18\ndirect\n0.630595 0.195038 0.582745 Ba\n0.896966 0.616727 0.756998 Ba\n0.369405 0.804962 0.417255 Ba\n0.103034 0.383273 0.243002 Ba\n0.355903 0.886801 0.954399 Te\n0.644097 0.113199 0.045601 Te\n0.134615 0.120524 0.648472 P\n0.865385 0.879476 0.351528 P\n0.376399 0.521441 0.816452 P\n0.623601 0.478559 0.183548 P\n0.276999 0.147616 0.497223 O\n0.378874 0.071312 0.102312 O\n0.198576 0.530260 0.938698 O\n0.065234 0.936195 0.676100 O\n0.801424 0.469740 0.061302 O\n0.729029 0.889914 0.220733 O\n0.038568 0.708781 0.347354 O\n0.531797 0.298657 0.198085 O\n0.550628 0.349041 0.855534 O\n0.670675 0.477309 0.343386 O\n0.621126 0.928688 0.897688 O\n0.468203 0.701343 0.801915 O\n0.449372 0.650959 0.144466 O\n0.723001 0.852384 0.502777 O\n0.270971 0.110086 0.779267 O\n0.961432 0.291219 0.652646 O\n0.934766 0.063805 0.323900 O\n0.329325 0.522691 0.656614 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-O-P-Te",
"density": 4.4992167772745475,
"density_atomic": 0.062369492266955054,
"volume": 448.937436914732,
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"formula_full": "Ba4 Te2 P4 O18",
"formula_reduced": "Ba2TeP2O9",
"formula_anonymous": "AB2C2D9",
"energy": -204.61342103,
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"spacegroup": 2
},
{
"id": "mp-1018152",
"created_at": "2022-09-04T14:44:06.055310Z",
"structure_string": "Lu1 Au2\n1.0\n-1.841401 1.841401 4.508882\n1.841401 -1.841401 4.508882\n1.841401 1.841401 -4.508882\nLu Au\n1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.663303 0.663303 0.000000 Au\n0.336697 0.336697 0.000000 Au\n",
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"elements": [
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"chemical_system": "Au-Lu",
"density": 15.447547033659133,
"density_atomic": 0.049056396607288576,
"volume": 61.15410440795143,
"volume_molar": 12.275954159880664,
"formula_full": "Lu1 Au2",
"formula_reduced": "LuAu2",
"formula_anonymous": "AB2",
"energy": -13.74324184,
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"updated_at": "2021-11-28T01:36:31.115000Z",
"spacegroup": 139
},
{
"id": "mp-1206086",
"created_at": "2022-09-04T14:44:07.318316Z",
"structure_string": "La2 Mg2 Ni4\n1.0\n4.195815 0.000000 0.000000\n-2.097908 6.408476 0.000000\n0.000000 0.000000 5.683823\nLa Mg Ni\n2 2 4\ndirect\n0.720252 0.440505 0.250000 La\n0.279748 0.559495 0.750000 La\n0.456433 0.912865 0.250000 Mg\n0.543567 0.087135 0.750000 Mg\n0.090166 0.180332 0.039363 Ni\n0.909834 0.819668 0.960637 Ni\n0.909834 0.819668 0.539363 Ni\n0.090166 0.180332 0.460637 Ni\n",
"nsites": 8,
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"elements": [
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"Mg",
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],
"chemical_system": "La-Mg-Ni",
"density": 6.097487181079359,
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"volume": 152.83106465959912,
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"formula_full": "La2 Mg2 Ni4",
"formula_reduced": "LaMgNi2",
"formula_anonymous": "ABC2",
"energy": -37.87677369,
"energy_per_atom": -4.73459671125,
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"spacegroup": 63
},
{
"id": "mp-769345",
"created_at": "2022-09-04T14:44:06.832003Z",
"structure_string": "Ho12 Re4 O32\n1.0\n6.027543 0.000000 0.000000\n0.000000 7.251632 0.000000\n0.000000 5.292559 13.468526\nHo Re O\n12 4 32\ndirect\n0.202167 0.340571 0.944479 Ho\n0.743990 0.594137 0.798182 Ho\n0.693887 0.109534 0.832237 Ho\n0.193887 0.890466 0.667763 Ho\n0.243990 0.405863 0.701818 Ho\n0.702167 0.659429 0.555521 Ho\n0.297833 0.340571 0.444479 Ho\n0.756010 0.594137 0.298182 Ho\n0.806113 0.109534 0.332237 Ho\n0.306113 0.890466 0.167763 Ho\n0.256010 0.405863 0.201818 Ho\n0.797833 0.659429 0.055521 Ho\n0.245362 0.820782 0.910081 Re\n0.745362 0.179218 0.589919 Re\n0.254638 0.820782 0.410081 Re\n0.754638 0.179218 0.089919 Re\n0.300155 0.977868 0.981083 O\n0.942537 0.874805 0.911210 O\n0.806232 0.417160 0.978979 O\n0.545268 0.746390 0.904163 O\n0.149738 0.665065 0.829000 O\n0.473597 0.351781 0.841815 O\n0.973862 0.312508 0.827192 O\n0.794787 0.966189 0.714293 O\n0.294787 0.033811 0.785707 O\n0.473862 0.687492 0.672808 O\n0.973597 0.648219 0.658185 O\n0.649738 0.334935 0.671000 O\n0.199845 0.977868 0.481083 O\n0.045268 0.253610 0.595837 O\n0.306232 0.582840 0.521021 O\n0.442537 0.125195 0.588790 O\n0.557463 0.874805 0.411210 O\n0.693768 0.417160 0.478979 O\n0.954732 0.746390 0.404163 O\n0.800155 0.022132 0.518917 O\n0.350262 0.665065 0.329000 O\n0.026403 0.351781 0.341815 O\n0.526138 0.312508 0.327192 O\n0.705213 0.966189 0.214293 O\n0.205213 0.033811 0.285707 O\n0.026138 0.687492 0.172808 O\n0.526403 0.648219 0.158185 O\n0.850262 0.334935 0.171000 O\n0.454732 0.253610 0.095837 O\n0.193768 0.582840 0.021021 O\n0.057463 0.125195 0.088790 O\n0.699845 0.022132 0.018917 O\n",
"nsites": 48,
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],
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"density": 9.127625131627214,
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"volume": 588.7028564034367,
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"formula_full": "Ho12 Re4 O32",
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"energy": -422.73864069,
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{
"id": "mp-569115",
"created_at": "2022-09-04T14:44:06.135154Z",
"structure_string": "Li8 Zn4 Ge4\n1.0\n2.156008 -3.734315 0.000000\n2.156008 3.734315 0.000000\n0.000000 0.000000 16.545396\nLi Zn Ge\n8 4 4\ndirect\n0.333333 0.666667 0.209502 Li\n0.333333 0.666667 0.042606 Li\n0.666667 0.333333 0.790498 Li\n0.666667 0.333333 0.458428 Li\n0.666667 0.333333 0.292178 Li\n0.333333 0.666667 0.707822 Li\n0.666667 0.333333 0.957394 Li\n0.333333 0.666667 0.541572 Li\n0.000000 0.000000 0.130610 Zn\n0.000000 0.000000 0.620362 Zn\n0.000000 0.000000 0.379638 Zn\n0.000000 0.000000 0.869390 Zn\n0.666667 0.333333 0.624680 Ge\n0.666667 0.333333 0.125447 Ge\n0.333333 0.666667 0.874553 Ge\n0.333333 0.666667 0.375320 Ge\n",
"nsites": 16,
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"volume": 266.4210152111743,
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"formula_full": "Li8 Zn4 Ge4",
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"updated_at": "2021-11-28T01:36:31.655000Z",
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},
{
"id": "mp-1105925",
"created_at": "2022-09-04T14:44:07.370990Z",
"structure_string": "La14 Pd6\n1.0\n5.194260 -8.996722 0.000000\n5.194260 8.996722 0.000000\n0.000000 0.000000 6.630586\nLa Pd\n14 6\ndirect\n0.333333 0.666667 0.458027 La\n0.666667 0.333333 0.958027 La\n0.125669 0.874331 0.249073 La\n0.748662 0.874331 0.249073 La\n0.125669 0.251338 0.249073 La\n0.874331 0.125669 0.749073 La\n0.251338 0.125669 0.749073 La\n0.874331 0.748662 0.749073 La\n0.538387 0.461613 0.438986 La\n0.923226 0.461613 0.438986 La\n0.538387 0.076774 0.438986 La\n0.461613 0.538387 0.938986 La\n0.076774 0.538387 0.938986 La\n0.461613 0.923226 0.938986 La\n0.812147 0.187853 0.190230 Pd\n0.375705 0.187853 0.190230 Pd\n0.812147 0.624295 0.190230 Pd\n0.187853 0.812147 0.690230 Pd\n0.624295 0.812147 0.690230 Pd\n0.187853 0.375705 0.690230 Pd\n",
"nsites": 20,
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"elements": [
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"density": 6.921761979821336,
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"volume": 619.711982339536,
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"formula_full": "La14 Pd6",
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{
"id": "mp-1245554",
"created_at": "2022-09-04T14:44:06.158685Z",
"structure_string": "Ga4 B8 N12\n1.0\n4.998820 0.131493 0.016846\n-7.774321 4.028086 0.000000\n-0.057284 -0.110558 11.489062\nGa B N\n4 8 12\ndirect\n0.249157 0.084350 0.611696 Ga\n0.750843 0.835192 0.888304 Ga\n0.750843 0.915650 0.388304 Ga\n0.249157 0.164808 0.111696 Ga\n0.816415 0.182457 0.949856 B\n0.183585 0.366043 0.550144 B\n0.183585 0.817543 0.050144 B\n0.816415 0.633957 0.449856 B\n0.530439 0.944055 0.708538 B\n0.469561 0.413616 0.791462 B\n0.469561 0.055945 0.291462 B\n0.530439 0.586384 0.208538 B\n0.000000 0.672567 0.750000 N\n0.000000 0.327433 0.250000 N\n0.735350 0.162302 0.625504 N\n0.264650 0.426951 0.874496 N\n0.264650 0.837698 0.374496 N\n0.735350 0.573049 0.125504 N\n0.371888 0.061476 0.996541 N\n0.628112 0.689587 0.503459 N\n0.628112 0.938524 0.003459 N\n0.371888 0.310413 0.496541 N\n0.000000 0.069876 0.750000 N\n0.000000 0.930124 0.250000 N\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:44:07.200744Z",
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{
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{
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"structure_string": "Na4 Nd16 I28 N8\n1.0\n11.209044 0.000000 0.000000\n0.000000 12.117810 0.000000\n0.000000 0.000000 14.483765\nNa Nd I N\n4 16 28 8\ndirect\n0.048755 0.254099 0.902884 Na\n0.548755 0.754099 0.597116 Na\n0.451245 0.254099 0.402884 Na\n0.951245 0.754099 0.097116 Na\n0.916999 0.325340 0.400001 Nd\n0.121975 0.318393 0.584063 Nd\n0.398348 0.062368 0.913268 Nd\n0.123124 0.583892 0.418290 Nd\n0.378025 0.318393 0.084063 Nd\n0.623124 0.083892 0.081710 Nd\n0.376876 0.583892 0.918290 Nd\n0.621975 0.818393 0.915937 Nd\n0.878025 0.818393 0.415937 Nd\n0.416999 0.825340 0.099999 Nd\n0.083001 0.825340 0.599999 Nd\n0.101652 0.062368 0.413268 Nd\n0.876876 0.083892 0.581710 Nd\n0.583001 0.325340 0.900001 Nd\n0.601652 0.562368 0.086732 Nd\n0.898348 0.562368 0.586732 Nd\n0.187113 0.294918 0.295253 I\n0.652914 0.960616 0.485785 I\n0.435725 0.037967 0.245487 I\n0.690217 0.291379 0.522542 I\n0.809783 0.291379 0.022542 I\n0.935725 0.537967 0.254513 I\n0.190217 0.791379 0.977458 I\n0.152914 0.460616 0.014215 I\n0.368483 0.598770 0.223916 I\n0.847086 0.960616 0.985785 I\n0.868483 0.098770 0.276084 I\n0.092201 0.837249 0.269668 I\n0.131517 0.598770 0.723916 I\n0.347086 0.460616 0.514215 I\n0.316425 0.115488 0.546892 I\n0.812887 0.794918 0.704747 I\n0.631517 0.098770 0.776084 I\n0.183575 0.115488 0.046892 I\n0.592201 0.337249 0.230332 I\n0.312887 0.294918 0.795253 I\n0.407799 0.837249 0.769668 I\n0.683575 0.615488 0.453108 I\n0.687113 0.794918 0.204747 I\n0.064275 0.037967 0.745487 I\n0.816425 0.615488 0.953108 I\n0.309783 0.791379 0.477458 I\n0.907799 0.337249 0.730332 I\n0.564275 0.537967 0.754513 I\n0.995241 0.697110 0.502770 N\n0.515668 0.947821 0.002995 N\n0.484332 0.447821 0.997005 N\n0.504759 0.697110 0.002770 N\n0.015668 0.447821 0.497005 N\n0.984332 0.947821 0.502995 N\n0.004759 0.197110 0.497230 N\n0.495241 0.197110 0.997230 N\n",
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}