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{
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{
"id": "mp-504563",
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"structure_string": "Ba4 Fe8 Se12\n1.0\n5.424690 0.000000 0.000000\n0.000000 9.198872 0.000000\n0.000000 0.000000 12.160433\nBa Fe Se\n4 8 12\ndirect\n0.250000 0.520540 0.185465 Ba\n0.750000 0.479460 0.814535 Ba\n0.750000 0.020540 0.314535 Ba\n0.250000 0.979460 0.685465 Ba\n0.999917 0.360993 0.494543 Fe\n0.499917 0.639007 0.505457 Fe\n0.000083 0.860993 0.005457 Fe\n0.500083 0.139007 0.994543 Fe\n0.000083 0.639007 0.505457 Fe\n0.500083 0.360993 0.494543 Fe\n0.999917 0.139007 0.994543 Fe\n0.499917 0.860993 0.005457 Fe\n0.250000 0.231221 0.361376 Se\n0.750000 0.768779 0.638624 Se\n0.750000 0.731221 0.138624 Se\n0.250000 0.268779 0.861376 Se\n0.250000 0.490567 0.632457 Se\n0.750000 0.509433 0.367543 Se\n0.750000 0.990567 0.867543 Se\n0.250000 0.009433 0.132457 Se\n0.250000 0.810524 0.402438 Se\n0.750000 0.189476 0.597562 Se\n0.750000 0.310524 0.097562 Se\n0.250000 0.689476 0.902438 Se\n",
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{
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"structure_string": "Zr2 P4 S12\n1.0\n6.910420 0.000000 0.000000\n0.000000 6.910420 0.000000\n0.000000 0.000000 9.530673\nZr P S\n2 4 12\ndirect\n0.000000 0.000000 0.750000 Zr\n0.000000 0.000000 0.250000 Zr\n0.656991 0.054934 0.000000 P\n0.343009 0.945066 0.000000 P\n0.054934 0.343009 0.500000 P\n0.945066 0.656991 0.500000 P\n0.203267 0.305672 0.680881 S\n0.694328 0.203267 0.180881 S\n0.158465 0.176886 0.000000 S\n0.823114 0.158465 0.500000 S\n0.176886 0.841535 0.500000 S\n0.841535 0.823114 0.000000 S\n0.203267 0.305672 0.319119 S\n0.694328 0.203267 0.819119 S\n0.305672 0.796733 0.819119 S\n0.796733 0.694328 0.319119 S\n0.796733 0.694328 0.680881 S\n0.305672 0.796733 0.180881 S\n",
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"volume": 455.12684899087196,
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"formula_full": "Zr2 P4 S12",
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"updated_at": "2021-11-28T01:35:08.177000Z",
"spacegroup": 84
},
{
"id": "mp-1187885",
"created_at": "2022-09-04T14:47:55.503664Z",
"structure_string": "Yb2 Cd1 Ga1\n1.0\n0.000000 3.697982 3.697982\n3.697982 0.000000 3.697982\n3.697982 3.697982 0.000000\nYb Cd Ga\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ga\n",
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"density": 8.672306747616407,
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"formula_full": "Yb2 Cd1 Ga1",
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"spacegroup": 225
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{
"id": "mp-1222958",
"created_at": "2022-09-04T14:46:59.311273Z",
"structure_string": "La1 Eu1 S2\n1.0\n6.873137 -2.077052 0.000000\n6.873137 2.077052 0.000000\n6.245455 0.000000 3.542379\nLa Eu S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Eu\n0.250873 0.250873 0.250873 S\n0.749127 0.749127 0.749127 S\n",
"nsites": 4,
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"formula_full": "La1 Eu1 S2",
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"spacegroup": 166
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{
"id": "mp-13292",
"created_at": "2022-09-04T14:42:02.869344Z",
"structure_string": "Tb2 Yb4 Pr2 S12\n1.0\n4.138945 0.000000 0.000000\n0.000000 11.002693 0.000000\n0.000000 2.938187 11.104878\nTb Yb Pr S\n2 4 2 12\ndirect\n0.750000 0.168890 0.968536 Tb\n0.250000 0.831110 0.031464 Tb\n0.750000 0.946796 0.649047 Yb\n0.250000 0.053204 0.350953 Yb\n0.750000 0.675750 0.412923 Yb\n0.250000 0.324250 0.587077 Yb\n0.750000 0.525657 0.819348 Pr\n0.250000 0.474343 0.180652 Pr\n0.250000 0.371644 0.967889 S\n0.750000 0.628356 0.032111 S\n0.250000 0.050427 0.104189 S\n0.750000 0.949573 0.895811 S\n0.250000 0.698389 0.259160 S\n0.750000 0.301611 0.740840 S\n0.250000 0.721014 0.728437 S\n0.750000 0.278986 0.271563 S\n0.750000 0.404312 0.384169 S\n0.250000 0.595688 0.615831 S\n0.750000 0.903375 0.428038 S\n0.250000 0.096625 0.571962 S\n",
"nsites": 20,
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"elements": [
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"S"
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"chemical_system": "Pr-S-Tb-Yb",
"density": 5.505257929365337,
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"volume": 505.7110489674941,
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"updated_at": "2021-11-28T01:35:45.579000Z",
"spacegroup": 11
},
{
"id": "mp-1028263",
"created_at": "2022-09-04T14:46:19.083993Z",
"structure_string": "Rb1 Mg14 Sn1\n1.0\n6.524829 0.000000 0.000000\n-3.262414 5.650667 0.000000\n0.000000 -0.000000 10.973098\nRb Mg Sn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Rb\n0.162632 0.831315 0.125000 Mg\n0.172924 0.836461 0.625000 Mg\n0.668685 0.337368 0.125000 Mg\n0.663539 0.327076 0.625000 Mg\n0.668685 0.831315 0.125000 Mg\n0.663539 0.836461 0.625000 Mg\n0.338378 0.161622 0.363139 Mg\n0.338378 0.161622 0.886861 Mg\n0.338378 0.676756 0.363139 Mg\n0.338378 0.676756 0.886861 Mg\n0.823244 0.161622 0.363139 Mg\n0.823244 0.161622 0.886861 Mg\n0.833333 0.666667 0.381841 Mg\n0.833333 0.666667 0.868159 Mg\n0.166667 0.333333 0.125000 Sn\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.234638299601326,
"density_atomic": 0.039547758716370736,
"volume": 404.57412807509684,
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"formula_full": "Rb1 Mg14 Sn1",
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"updated_at": "2021-11-28T01:37:29.684000Z",
"spacegroup": 187
},
{
"id": "mp-867908",
"created_at": "2022-09-04T14:40:29.453170Z",
"structure_string": "La1 Bi1 Au2\n1.0\n0.000000 3.698088 3.698088\n3.698088 0.000000 3.698088\n3.698088 3.698088 0.000000\nLa Bi Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Bi\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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"updated_at": "2021-11-28T01:35:01.113000Z",
"spacegroup": 225
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{
"id": "mp-1185912",
"created_at": "2022-09-04T14:47:43.829243Z",
"structure_string": "Mg2 In4\n1.0\n1.717959 5.845186 0.000000\n-1.717959 5.845186 0.000000\n0.000000 2.948364 7.555035\nMg In\n2 4\ndirect\n0.026946 0.026946 0.699230 Mg\n0.973054 0.973054 0.300770 Mg\n0.312655 0.312655 0.633002 In\n0.640616 0.640616 0.967110 In\n0.359384 0.359384 0.032890 In\n0.687345 0.687345 0.366998 In\n",
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{
"id": "mp-1221569",
"created_at": "2022-09-04T14:46:15.087098Z",
"structure_string": "Mn1 Zn1 Ga4 Se8\n1.0\n5.532225 3.999097 0.000000\n-5.532225 3.999097 0.000000\n0.000000 0.000592 8.001345\nMn Zn Ga Se\n1 1 4 8\ndirect\n0.500044 0.499956 0.500000 Mn\n0.999879 0.000121 0.000000 Zn\n0.999949 0.500020 0.750445 Ga\n0.499980 0.000051 0.249555 Ga\n0.500025 0.499975 0.000000 Ga\n0.999964 0.000036 0.500000 Ga\n0.111092 0.378710 0.489032 Se\n0.614249 0.879557 0.988712 Se\n0.120443 0.385751 0.011288 Se\n0.621290 0.888908 0.510968 Se\n0.622499 0.355170 0.755341 Se\n0.121579 0.856037 0.253051 Se\n0.143963 0.878421 0.746949 Se\n0.644830 0.377501 0.244659 Se\n",
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"formula_full": "Mn1 Zn1 Ga4 Se8",
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{
"id": "mp-1220073",
"created_at": "2022-09-04T14:43:23.128525Z",
"structure_string": "Nd2 Zn2 Sn2\n1.0\n2.429660 -4.208294 0.000000\n2.429660 4.208294 0.000000\n0.000000 0.000000 7.419882\nNd Zn Sn\n2 2 2\ndirect\n0.000000 0.000000 0.233219 Nd\n0.000000 0.000000 0.766781 Nd\n0.333333 0.666667 0.006396 Zn\n0.666667 0.333333 0.993604 Zn\n0.666667 0.333333 0.531805 Sn\n0.333333 0.666667 0.468195 Sn\n",
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{
"id": "mp-1238891",
"created_at": "2022-09-04T14:41:05.499610Z",
"structure_string": "Rb4 Cr8 S16\n1.0\n6.616505 0.025521 0.435810\n-0.062083 8.629037 1.327047\n-0.254778 0.232316 12.421028\nRb Cr S\n4 8 16\ndirect\n0.149511 0.206146 0.671480 Rb\n0.850489 0.793854 0.328520 Rb\n0.251212 0.371305 0.010649 Rb\n0.748788 0.628695 0.989351 Rb\n0.163943 0.717999 0.703514 Cr\n0.836057 0.282001 0.296486 Cr\n0.290354 0.877282 0.001644 Cr\n0.709646 0.122718 0.998356 Cr\n0.350449 0.553623 0.305043 Cr\n0.649551 0.446377 0.694957 Cr\n0.366987 0.051154 0.300132 Cr\n0.633013 0.948846 0.699868 Cr\n0.187203 0.715297 0.875605 S\n0.812797 0.284703 0.124396 S\n0.048419 0.078079 0.929824 S\n0.951581 0.921921 0.070176 S\n0.324700 0.788295 0.363163 S\n0.675300 0.211705 0.636837 S\n0.179502 0.288981 0.334701 S\n0.820498 0.711019 0.665299 S\n0.345594 0.907687 0.616486 S\n0.654406 0.092313 0.383514 S\n0.336524 0.530318 0.649845 S\n0.663476 0.469682 0.350155 S\n0.431711 0.038253 0.116695 S\n0.568289 0.961747 0.883305 S\n0.321847 0.651752 0.130899 S\n0.678153 0.348248 0.869101 S\n",
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{
"id": "mp-21651",
"created_at": "2022-09-04T14:47:31.774734Z",
"structure_string": "Ce20 Ge8 Ru4\n1.0\n7.827363 0.000000 0.000000\n0.000000 8.791833 0.000000\n0.000000 0.000000 11.759556\nCe Ge Ru\n20 8 4\ndirect\n0.700419 0.464440 0.932521 Ce\n0.200419 0.964441 0.567479 Ce\n0.700419 0.035560 0.932521 Ce\n0.799581 0.464440 0.432521 Ce\n0.974581 0.750000 0.997644 Ce\n0.474581 0.250000 0.502356 Ce\n0.025419 0.250000 0.002356 Ce\n0.525419 0.750000 0.497644 Ce\n0.299581 0.535559 0.067479 Ce\n0.799581 0.035560 0.432521 Ce\n0.299581 0.964441 0.067479 Ce\n0.200419 0.535559 0.567479 Ce\n0.369375 0.750000 0.794866 Ce\n0.869375 0.250000 0.705134 Ce\n0.630625 0.250000 0.205134 Ce\n0.130625 0.750000 0.294866 Ce\n0.846642 0.750000 0.711343 Ce\n0.346642 0.250000 0.788657 Ce\n0.153358 0.250000 0.288657 Ce\n0.653358 0.750000 0.211343 Ce\n0.578128 0.495215 0.672993 Ge\n0.921872 0.004785 0.172993 Ge\n0.421872 0.995215 0.327007 Ge\n0.078128 0.504785 0.827007 Ge\n0.421872 0.504785 0.327007 Ge\n0.078128 0.995215 0.827007 Ge\n0.578128 0.004785 0.672993 Ge\n0.921872 0.495215 0.172993 Ge\n0.578604 0.750000 0.977126 Ru\n0.078604 0.250000 0.522874 Ru\n0.421396 0.250000 0.022874 Ru\n0.921396 0.750000 0.477126 Ru\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ce",
"Ge",
"Ru"
],
"chemical_system": "Ce-Ge-Ru",
"density": 7.772149303776552,
"density_atomic": 0.039542502302179205,
"volume": 809.2558168286802,
"volume_molar": 15.229538874347153,
"formula_full": "Ce20 Ge8 Ru4",
"formula_reduced": "Ce5Ge2Ru",
"formula_anonymous": "AB2C5",
"energy": -210.68091051,
"energy_per_atom": -6.5837784534375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.68091051,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.7056104,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.602000Z",
"spacegroup": 62
}
]
}