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{
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{
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"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n1.674356 -2.900071 0.000000\n1.674356 2.900071 0.000000\n0.000000 0.000000 31.066463\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.000000 0.000000 0.408316 Te\n0.000000 0.000000 0.285694 Te\n0.000000 0.000000 0.115578 Mo\n0.000000 0.000000 0.578353 W\n0.333333 0.666667 0.347011 W\n0.333333 0.666667 0.062009 Se\n0.333333 0.666667 0.169198 Se\n0.333333 0.666667 0.529396 S\n0.333333 0.666667 0.627287 S\n",
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{
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{
"id": "mp-1204842",
"created_at": "2022-09-04T14:48:01.602786Z",
"structure_string": "Ce4 Sb4 Mo8 O36\n1.0\n7.349663 6.634796 0.000000\n-7.349663 6.634796 0.000000\n0.000000 6.102966 9.235231\nCe Sb Mo O\n4 4 8 36\ndirect\n0.675741 0.324259 0.750000 Ce\n0.324259 0.675741 0.250000 Ce\n0.123513 0.876487 0.750000 Ce\n0.876487 0.123513 0.250000 Ce\n0.647337 0.620746 0.962699 Sb\n0.379254 0.352663 0.537301 Sb\n0.352663 0.379254 0.037301 Sb\n0.620746 0.647337 0.462699 Sb\n0.048740 0.260076 0.472184 Mo\n0.739924 0.951260 0.027816 Mo\n0.951260 0.739924 0.527816 Mo\n0.260076 0.048740 0.972184 Mo\n0.062186 0.434911 0.803484 Mo\n0.565089 0.937814 0.696516 Mo\n0.937814 0.565089 0.196516 Mo\n0.434911 0.062186 0.303484 Mo\n0.061667 0.095000 0.598868 O\n0.905000 0.938333 0.901132 O\n0.938333 0.905000 0.401132 O\n0.095000 0.061667 0.098868 O\n0.874396 0.297532 0.560633 O\n0.702468 0.125604 0.939367 O\n0.125604 0.702468 0.439367 O\n0.297532 0.874396 0.060633 O\n0.052378 0.228315 0.321011 O\n0.771685 0.947622 0.178989 O\n0.947622 0.771685 0.678989 O\n0.228315 0.052378 0.821011 O\n0.781254 0.596248 0.575467 O\n0.403752 0.218746 0.924533 O\n0.218746 0.403752 0.424533 O\n0.596248 0.781254 0.075467 O\n0.985886 0.304701 0.989437 O\n0.695299 0.014114 0.510563 O\n0.014114 0.695299 0.010563 O\n0.304701 0.985886 0.489437 O\n0.141425 0.617833 0.777770 O\n0.382167 0.858575 0.722230 O\n0.858575 0.382167 0.222230 O\n0.617833 0.141425 0.277770 O\n0.914152 0.441619 0.747357 O\n0.558381 0.085848 0.752643 O\n0.085848 0.558381 0.252643 O\n0.441619 0.914152 0.247357 O\n0.215411 0.374444 0.696955 O\n0.625556 0.784589 0.803045 O\n0.784589 0.625556 0.303045 O\n0.374444 0.215411 0.196955 O\n0.575610 0.459894 0.900703 O\n0.540106 0.424390 0.599297 O\n0.424390 0.540106 0.099297 O\n0.459894 0.575610 0.400703 O\n",
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"formula_full": "Ce4 Sb4 Mo8 O36",
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{
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"structure_string": "Cr4 B4\n1.0\n-1.456815 1.456815 7.840519\n1.456815 -1.456815 7.840519\n1.456815 1.456815 -7.840519\nCr B\n4 4\ndirect\n0.197595 0.197595 0.000000 Cr\n0.947595 0.447595 0.500000 Cr\n0.552405 0.052405 0.500000 Cr\n0.802405 0.802405 0.000000 Cr\n0.342690 0.342690 0.000000 B\n0.092690 0.592690 0.500000 B\n0.407310 0.907310 0.500000 B\n0.657310 0.657310 0.000000 B\n",
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{
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"structure_string": "Li3 Mg5 Bi3 Pb1\n1.0\n15.734846 -2.446364 0.000000\n15.734846 2.446364 0.000000\n15.354499 0.000000 4.220122\nLi Mg Bi Pb\n3 5 3 1\ndirect\n0.375071 0.375071 0.375071 Li\n0.125143 0.125143 0.125143 Li\n0.875022 0.875022 0.875022 Li\n0.499523 0.499523 0.499523 Mg\n0.250445 0.250445 0.250445 Mg\n0.000055 0.000055 0.000055 Mg\n0.749803 0.749803 0.749803 Mg\n0.625557 0.625557 0.625557 Mg\n0.062521 0.062521 0.062521 Bi\n0.812593 0.812593 0.812593 Bi\n0.561916 0.561916 0.561916 Bi\n0.312351 0.312351 0.312351 Pb\n",
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{
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"structure_string": "Mo1 Pt2\n1.0\n-1.382593 2.001517 4.193399\n1.382593 -2.001517 4.193399\n1.382593 2.001517 -4.193399\nMo Pt\n1 2\ndirect\n0.000000 0.000000 0.000000 Mo\n0.663768 0.663768 0.000000 Pt\n0.336232 0.336232 0.000000 Pt\n",
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{
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"structure_string": "Fe2 Cu2 Se4\n1.0\n5.462583 0.000000 0.000000\n0.000000 5.462583 0.000000\n0.000000 0.000000 5.614988\nFe Cu Se\n2 2 4\ndirect\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.738322 0.261678 0.253983 Se\n0.261678 0.261678 0.746017 Se\n0.738322 0.738322 0.746017 Se\n0.261678 0.738322 0.253983 Se\n",
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{
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"structure_string": "Mg4 P4 C8 O32\n1.0\n18.236483 0.000000 0.000000\n0.000000 6.248513 0.000000\n0.000000 2.629485 7.696395\nMg P C O\n4 4 8 32\ndirect\n0.633525 0.672874 0.020689 Mg\n0.133525 0.327126 0.479311 Mg\n0.366475 0.327126 0.979311 Mg\n0.866475 0.672874 0.520689 Mg\n0.810011 0.592213 0.151053 P\n0.310011 0.407787 0.348947 P\n0.189989 0.407787 0.848947 P\n0.689989 0.592213 0.651053 P\n0.698996 0.259905 0.690938 C\n0.198996 0.740095 0.809062 C\n0.301004 0.740095 0.309062 C\n0.801004 0.259905 0.190938 C\n0.537820 0.092425 0.655467 C\n0.037820 0.907575 0.844533 C\n0.462180 0.907575 0.344533 C\n0.962180 0.092425 0.155467 C\n0.853341 0.691082 0.991636 O\n0.353341 0.308918 0.508364 O\n0.146659 0.308918 0.008364 O\n0.646659 0.691082 0.491636 O\n0.657527 0.566907 0.826871 O\n0.157527 0.433093 0.673129 O\n0.342473 0.433093 0.173129 O\n0.842473 0.566907 0.326871 O\n0.726821 0.597573 0.147110 O\n0.226821 0.402427 0.352890 O\n0.273179 0.402427 0.852890 O\n0.773179 0.597573 0.647110 O\n0.720937 0.080340 0.720157 O\n0.220937 0.919660 0.779843 O\n0.279063 0.919660 0.279843 O\n0.779063 0.080340 0.220157 O\n0.548297 0.952602 0.790656 O\n0.048297 0.047398 0.709344 O\n0.451703 0.047398 0.209344 O\n0.951703 0.952602 0.290656 O\n0.530697 0.229901 0.518533 O\n0.030697 0.770099 0.981467 O\n0.469303 0.770099 0.481467 O\n0.969303 0.229901 0.018533 O\n0.610348 0.950292 0.089519 O\n0.110348 0.049708 0.410481 O\n0.389652 0.049708 0.910481 O\n0.889652 0.950292 0.589519 O\n0.539234 0.636208 0.156154 O\n0.039234 0.363792 0.343846 O\n0.460766 0.363792 0.843846 O\n0.960766 0.636208 0.656154 O\n",
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"updated_at": "2021-11-28T01:38:19.381000Z",
"spacegroup": 14
},
{
"id": "mp-1192816",
"created_at": "2022-09-04T14:48:01.563536Z",
"structure_string": "Cs12 Sb4 Se12\n1.0\n10.872734 0.000000 0.000000\n0.000000 10.872734 0.000000\n0.000000 0.000000 10.872734\nCs Sb Se\n12 4 12\ndirect\n0.186562 0.686562 0.813438 Cs\n0.686562 0.813438 0.186562 Cs\n0.813438 0.186562 0.686562 Cs\n0.313438 0.313438 0.313438 Cs\n0.925232 0.425232 0.074768 Cs\n0.425232 0.074768 0.925232 Cs\n0.074768 0.925232 0.425232 Cs\n0.574768 0.574768 0.574768 Cs\n0.689616 0.189616 0.310384 Cs\n0.189616 0.310384 0.689616 Cs\n0.310384 0.689616 0.189616 Cs\n0.810384 0.810384 0.810384 Cs\n0.475038 0.975038 0.524962 Sb\n0.975038 0.524962 0.475038 Sb\n0.524962 0.475038 0.975038 Sb\n0.024962 0.024962 0.024962 Sb\n0.006990 0.797213 0.095766 Se\n0.904234 0.506990 0.702787 Se\n0.297213 0.404234 0.993010 Se\n0.506990 0.702787 0.904234 Se\n0.404234 0.993010 0.297213 Se\n0.797213 0.095766 0.006990 Se\n0.993010 0.297213 0.404234 Se\n0.095766 0.006990 0.797213 Se\n0.702787 0.904234 0.506990 Se\n0.493010 0.202787 0.595766 Se\n0.595766 0.493010 0.202787 Se\n0.202787 0.595766 0.493010 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Sb",
"Se"
],
"chemical_system": "Cs-Sb-Se",
"density": 3.9137499360129406,
"density_atomic": 0.02178420632692809,
"volume": 1285.334869666029,
"volume_molar": 27.644526817375286,
"formula_full": "Cs12 Sb4 Se12",
"formula_reduced": "Cs3SbSe3",
"formula_anonymous": "AB3C3",
"energy": -101.94865551,
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"is_stable": null,
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"updated_at": "2021-11-28T01:38:31.267000Z",
"spacegroup": 198
},
{
"id": "mp-1195326",
"created_at": "2022-09-04T14:48:01.589324Z",
"structure_string": "H12 C4 S4 N4 O4 F8\n1.0\n4.001720 6.160161 0.000000\n-4.001720 6.160161 0.000000\n0.000000 1.207974 11.342423\nH C S N O F\n12 4 4 4 4 8\ndirect\n0.666066 0.487808 0.836395 H\n0.512192 0.333934 0.663605 H\n0.333934 0.512192 0.163605 H\n0.487808 0.666066 0.336395 H\n0.552869 0.677751 0.938836 H\n0.322249 0.447131 0.561164 H\n0.447131 0.322249 0.061164 H\n0.677751 0.552869 0.438836 H\n0.562864 0.744325 0.784024 H\n0.255675 0.437136 0.715976 H\n0.437136 0.255675 0.215976 H\n0.744325 0.562864 0.284024 H\n0.642923 0.639613 0.855449 C\n0.360387 0.357077 0.644551 C\n0.357077 0.360387 0.144551 C\n0.639613 0.642923 0.355449 C\n0.884816 0.795293 0.911981 S\n0.204707 0.115184 0.588019 S\n0.115184 0.204707 0.088019 S\n0.795293 0.884816 0.411981 S\n0.841214 0.639625 0.862816 N\n0.360375 0.158786 0.637184 N\n0.158786 0.360375 0.137184 N\n0.639625 0.841214 0.362816 N\n0.084850 0.776469 0.916330 O\n0.223531 0.915150 0.583670 O\n0.915150 0.223531 0.083670 O\n0.776469 0.084850 0.416330 O\n0.777028 0.852665 0.040578 F\n0.147335 0.222972 0.459422 F\n0.222972 0.147335 0.959422 F\n0.852665 0.777028 0.540578 F\n0.758785 0.015819 0.855103 F\n0.984181 0.241215 0.644897 F\n0.241215 0.984181 0.144897 F\n0.015819 0.758785 0.355103 F\n",
"nsites": 36,
"nelements": 6,
"elements": [
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"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-S",
"density": 1.3671588293654504,
"density_atomic": 0.06437658053666113,
"volume": 559.2095712430507,
"volume_molar": 9.3545520899025,
"formula_full": "H12 C4 S4 N4 O4 F8",
"formula_reduced": "H3CSNOF2",
"formula_anonymous": "ABCDE2F3",
"energy": -192.50617502,
"energy_per_atom": -5.347393750555556,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -184.61817502,
"band_gap": 4.8222,
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"is_magnetic": false,
"total_magnetization": 6.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.327000Z",
"spacegroup": 15
}
]
}