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{
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{
"id": "mp-1374068",
"created_at": "2022-09-04T14:43:00.734625Z",
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{
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"formula_full": "Tb6 Sb2 O14",
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"spacegroup": 63
},
{
"id": "mp-554328",
"created_at": "2022-09-04T14:46:13.026715Z",
"structure_string": "Na2 S2 O8\n1.0\n4.877639 0.000000 0.000000\n-0.761998 5.662044 0.000000\n-1.404431 -1.440210 5.859606\nNa S O\n2 2 8\ndirect\n0.034955 0.313931 0.206845 Na\n0.965045 0.686069 0.793155 Na\n0.610607 0.779584 0.248084 S\n0.389393 0.220416 0.751916 S\n0.770036 0.896273 0.113421 O\n0.229964 0.103727 0.886579 O\n0.579079 0.035420 0.416262 O\n0.231413 0.355346 0.606263 O\n0.420921 0.964580 0.583738 O\n0.320145 0.651663 0.126749 O\n0.768587 0.644654 0.393737 O\n0.679855 0.348337 0.873251 O\n",
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"formula_full": "Na2 S2 O8",
"formula_reduced": "NaSO4",
"formula_anonymous": "ABC4",
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"spacegroup": 2
},
{
"id": "mp-1113490",
"created_at": "2022-09-04T14:43:24.656728Z",
"structure_string": "Cs2 Cu1 Au1 Cl6\n1.0\n0.000000 5.090872 5.090872\n5.090872 0.000000 5.090872\n5.090872 5.090872 0.000000\nCs Cu Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Au\n0.742826 0.257174 0.257174 Cl\n0.257174 0.257174 0.742826 Cl\n0.257174 0.742826 0.742826 Cl\n0.257174 0.742826 0.257174 Cl\n0.742826 0.257174 0.742826 Cl\n0.742826 0.742826 0.257174 Cl\n",
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"volume": 263.88003240265346,
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"formula_full": "Cs2 Cu1 Au1 Cl6",
"formula_reduced": "Cs2CuAuCl6",
"formula_anonymous": "ABC2D6",
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{
"id": "mp-30139",
"created_at": "2022-09-04T14:47:56.773736Z",
"structure_string": "Be2 Br4\n1.0\n-2.793471 3.124928 5.826790\n2.793471 -3.124928 5.826790\n2.793471 3.124928 -5.826790\nBe Br\n2 4\ndirect\n0.000000 0.250000 0.250000 Be\n0.000000 0.750000 0.750000 Be\n0.295555 0.103213 0.192342 Br\n0.704445 0.896787 0.807658 Br\n0.089129 0.396787 0.692342 Br\n0.910871 0.603213 0.307658 Br\n",
"nsites": 6,
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"spacegroup": 72
},
{
"id": "mp-568953",
"created_at": "2022-09-04T14:41:02.650524Z",
"structure_string": "Lu1 Ag4\n1.0\n-3.403202 3.403202 2.077364\n3.403202 -3.403202 2.077364\n3.403202 3.403202 -2.077364\nLu Ag\n1 4\ndirect\n0.000000 0.000000 0.000000 Lu\n0.803004 0.597782 0.400786 Ag\n0.402218 0.803004 0.205222 Ag\n0.597782 0.196996 0.794778 Ag\n0.196996 0.402218 0.599214 Ag\n",
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"density": 10.46378349741054,
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"volume": 96.23832332638531,
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"formula_full": "Lu1 Ag4",
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"spacegroup": 87
},
{
"id": "mp-2164",
"created_at": "2022-09-04T14:41:07.979418Z",
"structure_string": "Mo6 S8\n1.0\n4.538266 -4.644429 0.000000\n4.538266 4.644429 0.000000\n-0.214810 0.000000 6.490026\nMo S\n6 8\ndirect\n0.212126 0.405357 0.550508 Mo\n0.550508 0.212126 0.405357 Mo\n0.405357 0.550508 0.212126 Mo\n0.787874 0.594643 0.449492 Mo\n0.449492 0.787874 0.594643 Mo\n0.594643 0.449492 0.787874 Mo\n0.388292 0.133032 0.732776 S\n0.732776 0.388292 0.133032 S\n0.133032 0.732776 0.388292 S\n0.611708 0.866968 0.267224 S\n0.267224 0.611708 0.866968 S\n0.866968 0.267224 0.611708 S\n0.221041 0.221041 0.221041 S\n0.778959 0.778959 0.778959 S\n",
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"volume": 273.58904781509915,
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"formula_full": "Mo6 S8",
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{
"id": "mp-1217616",
"created_at": "2022-09-04T14:46:03.205954Z",
"structure_string": "Tb1 Ag1 Sn1\n1.0\n0.000000 0.000000 3.538570\n2.413923 4.178918 0.000000\n-2.413923 4.178918 0.000000\nTb Ag Sn\n1 1 1\ndirect\n0.500000 0.999951 0.999951 Tb\n0.000000 0.333298 0.333298 Ag\n0.000000 0.666751 0.666751 Sn\n",
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"formula_full": "Tb1 Ag1 Sn1",
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{
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"structure_string": "Sr1 Ga2\n1.0\n2.178442 -3.773172 0.000000\n2.178442 3.773172 0.000000\n0.000000 0.000000 4.824023\nSr Ga\n1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n",
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{
"id": "mp-20888",
"created_at": "2022-09-04T14:44:57.639550Z",
"structure_string": "Tm4 Ge4 Ru4\n1.0\n4.379925 0.000000 0.000000\n0.000000 6.960325 0.000000\n0.000000 0.000000 7.250114\nTm Ge Ru\n4 4 4\ndirect\n0.250000 0.989515 0.807562 Tm\n0.750000 0.010485 0.192438 Tm\n0.250000 0.489515 0.692438 Tm\n0.750000 0.510485 0.307562 Tm\n0.250000 0.294470 0.107497 Ge\n0.750000 0.705530 0.892503 Ge\n0.250000 0.794470 0.392503 Ge\n0.750000 0.205530 0.607497 Ge\n0.750000 0.843445 0.562209 Ru\n0.250000 0.156555 0.437791 Ru\n0.750000 0.343445 0.937791 Ru\n0.250000 0.656555 0.062209 Ru\n",
"nsites": 12,
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],
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"density": 10.297017676872535,
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"volume": 221.02481106824948,
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"formula_full": "Tm4 Ge4 Ru4",
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{
"id": "mp-1147685",
"created_at": "2022-09-04T14:40:16.512666Z",
"structure_string": "Li20 Zn2 P8 S32\n1.0\n7.921570 0.000000 0.000000\n0.000000 12.399136 0.000000\n0.000000 12.391856 12.947492\nLi Zn P S\n20 2 8 32\ndirect\n0.243967 0.335995 0.161381 Li\n0.252307 0.850190 0.151540 Li\n0.247256 0.851062 0.647285 Li\n0.246301 0.334120 0.660953 Li\n0.247605 0.909627 0.346611 Li\n0.255943 0.402784 0.343136 Li\n0.275540 0.907347 0.844252 Li\n0.724460 0.907347 0.344252 Li\n0.744057 0.402784 0.843136 Li\n0.752395 0.909627 0.846611 Li\n0.753699 0.334120 0.160953 Li\n0.752744 0.851062 0.147285 Li\n0.747693 0.850190 0.651540 Li\n0.756033 0.335995 0.661381 Li\n0.995720 0.167561 0.077325 Li\n0.013636 0.674325 0.072369 Li\n0.986364 0.674325 0.572369 Li\n0.004280 0.167561 0.577325 Li\n0.489139 0.568436 0.424188 Li\n0.510861 0.568436 0.924188 Li\n0.256682 0.401756 0.845370 Zn\n0.743318 0.401756 0.345370 Zn\n0.990734 0.088668 0.406272 P\n0.998440 0.587887 0.408978 P\n0.001560 0.587887 0.908978 P\n0.009266 0.088668 0.906272 P\n0.492190 0.163690 0.089230 P\n0.501430 0.656775 0.094162 P\n0.498570 0.656775 0.594162 P\n0.507810 0.163690 0.589230 P\n0.000447 0.385730 0.059146 S\n0.006258 0.887611 0.059294 S\n0.993742 0.887611 0.559294 S\n0.999553 0.385730 0.559146 S\n0.987020 0.763591 0.398765 S\n0.994763 0.264165 0.403723 S\n0.005237 0.264165 0.903723 S\n0.012980 0.763591 0.898765 S\n0.211415 0.109210 0.341291 S\n0.209367 0.608423 0.333621 S\n0.221563 0.604815 0.835130 S\n0.226931 0.106095 0.840418 S\n0.279506 0.034475 0.163904 S\n0.287634 0.527369 0.164246 S\n0.278232 0.524454 0.668554 S\n0.292815 0.035118 0.659818 S\n0.496545 0.323430 0.095042 S\n0.501568 0.819161 0.093646 S\n0.498432 0.819161 0.593646 S\n0.503455 0.323430 0.595042 S\n0.484397 0.742867 0.446382 S\n0.505097 0.252830 0.439639 S\n0.494903 0.252830 0.939639 S\n0.515603 0.742867 0.946382 S\n0.707185 0.035118 0.159818 S\n0.721768 0.524454 0.168554 S\n0.712366 0.527369 0.664246 S\n0.720494 0.034475 0.663904 S\n0.773069 0.106095 0.340418 S\n0.778437 0.604815 0.335130 S\n0.790633 0.608423 0.833621 S\n0.788585 0.109210 0.841291 S\n",
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"formula_full": "Li20 Zn2 P8 S32",
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"energy": -286.29060663,
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"spacegroup": 7
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{
"id": "mp-1105019",
"created_at": "2022-09-04T14:40:07.691033Z",
"structure_string": "Dy3 Ga9 Ru3\n1.0\n6.439491 0.000000 0.000000\n0.000000 6.439491 0.000000\n0.000000 0.000000 6.439491\nDy Ga Ru\n3 9 3\ndirect\n0.500000 0.500000 0.000000 Dy\n0.500000 0.000000 0.500000 Dy\n0.000000 0.500000 0.500000 Dy\n0.500000 0.500000 0.500000 Ga\n0.210736 0.210736 0.789264 Ga\n0.210736 0.789264 0.210736 Ga\n0.789264 0.210736 0.210736 Ga\n0.789264 0.789264 0.789264 Ga\n0.789264 0.789264 0.210736 Ga\n0.789264 0.210736 0.789264 Ga\n0.210736 0.789264 0.789264 Ga\n0.210736 0.210736 0.210736 Ga\n0.000000 0.000000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Dy",
"Ga",
"Ru"
],
"chemical_system": "Dy-Ga-Ru",
"density": 8.81936187135674,
"density_atomic": 0.056174166528508845,
"volume": 267.0266588181131,
"volume_molar": 10.720480840501148,
"formula_full": "Dy3 Ga9 Ru3",
"formula_reduced": "DyGa3Ru",
"formula_anonymous": "ABC3",
"energy": -77.70848031,
"energy_per_atom": -5.180565354,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.70848031,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001121,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.503000Z",
"spacegroup": 221
}
]
}