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{
"id": "mp-555512",
"created_at": "2022-09-04T14:39:08.438572Z",
"structure_string": "Rb8 C8 O16\n1.0\n10.650062 0.000000 0.000000\n0.000000 6.478769 0.000000\n0.000000 1.112817 8.270880\nRb C O\n8 8 16\ndirect\n0.584134 0.769266 0.334065 Rb\n0.705396 0.283587 0.019957 Rb\n0.915866 0.769266 0.834065 Rb\n0.084134 0.230734 0.165935 Rb\n0.205396 0.716413 0.480043 Rb\n0.415866 0.230734 0.665935 Rb\n0.294604 0.716413 0.980043 Rb\n0.794604 0.283587 0.519957 Rb\n0.106570 0.166928 0.658478 C\n0.445392 0.312960 0.272906 C\n0.554608 0.687040 0.727094 C\n0.606570 0.833072 0.841522 C\n0.893430 0.833072 0.341522 C\n0.945392 0.687040 0.227094 C\n0.054608 0.312960 0.772906 C\n0.393430 0.166928 0.158478 C\n0.444303 0.724659 0.670295 O\n0.555697 0.275341 0.329705 O\n0.126213 0.459440 0.804775 O\n0.156478 0.998291 0.725960 O\n0.373787 0.459440 0.304775 O\n0.097671 0.225628 0.507588 O\n0.343522 0.998291 0.225960 O\n0.843522 0.001709 0.274040 O\n0.597671 0.774372 0.992412 O\n0.902329 0.774372 0.492412 O\n0.626213 0.540560 0.695225 O\n0.656478 0.001709 0.774040 O\n0.873787 0.540560 0.195225 O\n0.944303 0.275341 0.829705 O\n0.055697 0.724659 0.170295 O\n0.402329 0.225628 0.007588 O\n",
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{
"id": "mp-973019",
"created_at": "2022-09-04T14:39:08.439291Z",
"structure_string": "Li1 Sm1 Cu2 P2\n1.0\n2.006087 -3.474644 0.000000\n2.006087 3.474644 0.000000\n0.000000 0.000000 6.665713\nLi Sm Cu P\n1 1 2 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.659291 Cu\n0.666667 0.333333 0.340709 Cu\n0.333333 0.666667 0.267351 P\n0.666667 0.333333 0.732649 P\n",
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"updated_at": "2021-11-28T01:34:40.399000Z",
"spacegroup": 164
},
{
"id": "mp-559653",
"created_at": "2022-09-04T14:39:08.441068Z",
"structure_string": "Sr2 Ca2 C4 O12\n1.0\n5.313348 0.000000 0.000000\n0.000000 6.472411 0.000000\n0.000000 0.000000 7.442431\nSr Ca C O\n2 2 4 12\ndirect\n0.000000 0.111800 0.253647 Sr\n0.000000 0.888200 0.753647 Sr\n0.500000 0.479107 0.550423 Ca\n0.500000 0.520893 0.050423 Ca\n0.500000 0.963980 0.076751 C\n0.500000 0.036020 0.576751 C\n0.000000 0.587700 0.338324 C\n0.000000 0.412300 0.838324 C\n0.789382 0.493369 0.296893 O\n0.289129 0.865343 0.050243 O\n0.789382 0.506631 0.796893 O\n0.210618 0.493369 0.296893 O\n0.000000 0.758684 0.422825 O\n0.710871 0.865343 0.050243 O\n0.710871 0.134657 0.550243 O\n0.500000 0.151065 0.137757 O\n0.210618 0.506631 0.796893 O\n0.000000 0.241316 0.922825 O\n0.500000 0.848935 0.637757 O\n0.289129 0.134657 0.550243 O\n",
"nsites": 20,
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"elements": [
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"volume": 255.94648250092254,
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"formula_full": "Sr2 Ca2 C4 O12",
"formula_reduced": "SrCa(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -157.37844471,
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"spacegroup": 26
},
{
"id": "mp-1112651",
"created_at": "2022-09-04T14:39:08.442262Z",
"structure_string": "Cs3 In1 Br6\n1.0\n0.000000 6.114920 6.114920\n6.114920 0.000000 6.114920\n6.114920 6.114920 0.000000\nCs In Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 In\n0.778282 0.221718 0.221718 Br\n0.221718 0.221718 0.778282 Br\n0.221718 0.778282 0.778282 Br\n0.221718 0.778282 0.221718 Br\n0.778282 0.221718 0.778282 Br\n0.778282 0.778282 0.221718 Br\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Br-Cs-In",
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"density_atomic": 0.021867425993838306,
"volume": 457.30119323681487,
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"formula_full": "Cs3 In1 Br6",
"formula_reduced": "Cs3InBr6",
"formula_anonymous": "AB3C6",
"energy": -32.55904734,
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"updated_at": "2021-11-28T01:34:38.472000Z",
"spacegroup": 225
},
{
"id": "mp-1094409",
"created_at": "2022-09-04T14:39:08.442800Z",
"structure_string": "Y2 Mg4\n1.0\n1.691643 -8.746817 0.000000\n1.691643 8.746817 0.000000\n0.000000 0.000000 5.450520\nY Mg\n2 4\ndirect\n0.782813 0.217187 0.500000 Y\n0.107457 0.892543 0.500000 Y\n0.997398 0.002602 0.000000 Mg\n0.333682 0.666318 0.000000 Mg\n0.668482 0.331518 0.000000 Mg\n0.443501 0.556499 0.500000 Mg\n",
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"density": 2.831425644214231,
"density_atomic": 0.03719842575272085,
"volume": 161.29714843002824,
"volume_molar": 16.18923553387072,
"formula_full": "Y2 Mg4",
"formula_reduced": "YMg2",
"formula_anonymous": "AB2",
"energy": -19.22962692,
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"updated_at": "2021-11-28T01:34:36.407000Z",
"spacegroup": 38
},
{
"id": "mp-657234",
"created_at": "2022-09-04T14:39:08.454201Z",
"structure_string": "K12 Ti4 Cl24\n1.0\n6.613512 0.000000 0.000000\n0.000000 14.475555 0.000000\n0.000000 5.568444 13.752189\nK Ti Cl\n12 4 24\ndirect\n0.013961 0.067073 0.742431 K\n0.516848 0.685053 0.375455 K\n0.956021 0.308896 0.854529 K\n0.016848 0.814947 0.624545 K\n0.513961 0.432927 0.257569 K\n0.456021 0.191104 0.145471 K\n0.543979 0.808896 0.854529 K\n0.986039 0.932927 0.257569 K\n0.043979 0.691104 0.145471 K\n0.483152 0.314947 0.624545 K\n0.486039 0.567073 0.742431 K\n0.983152 0.185053 0.375455 K\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.659485 0.110395 0.858655 Cl\n0.932552 0.148782 0.183161 Cl\n0.518914 0.832527 0.635367 Cl\n0.329437 0.918951 0.406317 Cl\n0.018914 0.667473 0.364633 Cl\n0.170563 0.418951 0.406317 Cl\n0.306710 0.536245 0.561570 Cl\n0.840515 0.610395 0.858655 Cl\n0.743393 0.386047 0.018136 Cl\n0.340515 0.889605 0.141345 Cl\n0.829437 0.581049 0.593683 Cl\n0.481086 0.167473 0.364633 Cl\n0.693290 0.463755 0.438430 Cl\n0.806710 0.963755 0.438430 Cl\n0.756607 0.886047 0.018136 Cl\n0.981086 0.332527 0.635367 Cl\n0.159485 0.389605 0.141345 Cl\n0.256607 0.613953 0.981864 Cl\n0.567448 0.648782 0.183161 Cl\n0.432552 0.351218 0.816839 Cl\n0.670563 0.081049 0.593683 Cl\n0.193290 0.036245 0.561570 Cl\n0.067448 0.851218 0.816839 Cl\n0.243393 0.113953 0.981864 Cl\n",
"nsites": 40,
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"elements": [
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],
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"density": 1.9064423569890914,
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"volume": 1316.5555919013643,
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"formula_full": "K12 Ti4 Cl24",
"formula_reduced": "K3TiCl6",
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"energy": -171.32749902999996,
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{
"id": "mp-5077",
"created_at": "2022-09-04T14:39:08.455294Z",
"structure_string": "Na1 Li2 Sb1\n1.0\n0.000000 3.423871 3.423871\n3.423871 0.000000 3.423871\n3.423871 3.423871 0.000000\nNa Li Sb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Sb\n",
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"volume": 80.27534418724441,
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"formula_full": "Na1 Li2 Sb1",
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{
"id": "mp-571552",
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"structure_string": "Lu1 Co2 Ge2\n1.0\n-1.963518 1.963518 5.019040\n1.963518 -1.963518 5.019040\n1.963518 1.963518 -5.019040\nLu Co Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.374005 0.374005 0.000000 Ge\n0.625995 0.625995 0.000000 Ge\n",
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{
"id": "mp-1226066",
"created_at": "2022-09-04T14:39:08.460499Z",
"structure_string": "Dy4 Th4 Fe56 B4\n1.0\n8.748964 0.000000 0.000000\n0.000000 8.748964 0.000000\n0.000000 0.000000 11.971761\nDy Th Fe B\n4 4 56 4\ndirect\n0.229421 0.770579 0.500000 Dy\n0.770579 0.229421 0.500000 Dy\n0.270579 0.270579 0.000000 Dy\n0.729421 0.729421 0.000000 Dy\n0.644068 0.644068 0.500000 Th\n0.355932 0.355932 0.500000 Th\n0.855932 0.144068 0.000000 Th\n0.144068 0.855932 0.000000 Th\n0.183421 0.816579 0.255318 Fe\n0.816579 0.183421 0.255318 Fe\n0.316579 0.316579 0.755318 Fe\n0.683421 0.683421 0.755318 Fe\n0.816579 0.183421 0.744682 Fe\n0.183421 0.816579 0.744682 Fe\n0.683421 0.683421 0.244682 Fe\n0.316579 0.316579 0.244682 Fe\n0.934809 0.724898 0.373105 Fe\n0.065191 0.275102 0.373105 Fe\n0.565191 0.224898 0.873105 Fe\n0.434809 0.775102 0.873105 Fe\n0.065191 0.275102 0.626895 Fe\n0.934809 0.724898 0.626895 Fe\n0.434809 0.775102 0.126895 Fe\n0.565191 0.224898 0.126895 Fe\n0.724898 0.934809 0.373105 Fe\n0.275102 0.065191 0.373105 Fe\n0.224898 0.565191 0.873105 Fe\n0.775102 0.434809 0.873105 Fe\n0.275102 0.065191 0.626895 Fe\n0.724898 0.934809 0.626895 Fe\n0.775102 0.434809 0.126895 Fe\n0.224898 0.565191 0.126895 Fe\n0.500000 0.500000 0.115102 Fe\n0.000000 0.000000 0.615102 Fe\n0.500000 0.500000 0.884898 Fe\n0.000000 0.000000 0.384898 Fe\n0.140765 0.537585 0.324960 Fe\n0.859235 0.462415 0.324960 Fe\n0.359235 0.037585 0.824960 Fe\n0.640765 0.962415 0.824960 Fe\n0.859235 0.462415 0.675040 Fe\n0.140765 0.537585 0.675040 Fe\n0.640765 0.962415 0.175040 Fe\n0.359235 0.037585 0.175040 Fe\n0.537585 0.140765 0.324960 Fe\n0.462415 0.859235 0.324960 Fe\n0.037585 0.359235 0.824960 Fe\n0.962415 0.640765 0.824960 Fe\n0.462415 0.859235 0.675040 Fe\n0.537585 0.140765 0.675040 Fe\n0.962415 0.640765 0.175040 Fe\n0.037585 0.359235 0.175040 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.402054 0.597946 0.297955 Fe\n0.597946 0.402054 0.297955 Fe\n0.097946 0.097946 0.797955 Fe\n0.902054 0.902054 0.797955 Fe\n0.597946 0.402054 0.702045 Fe\n0.402054 0.597946 0.702045 Fe\n0.902054 0.902054 0.202045 Fe\n0.097946 0.097946 0.202045 Fe\n0.877187 0.877187 0.500000 B\n0.122813 0.122813 0.500000 B\n0.622813 0.377187 0.000000 B\n0.377187 0.622813 0.000000 B\n",
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{
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"structure_string": "Pr1 Eu1 Mn1 Nb1 O6\n1.0\n0.000000 -4.080311 -4.080311\n4.080311 -0.000000 -4.080311\n4.080311 -4.080311 0.000000\nPr Eu Mn Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Eu\n-0.000000 -0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Nb\n0.744076 0.255924 0.255924 O\n0.255924 0.744076 0.744076 O\n0.744076 0.255924 0.744076 O\n0.255924 0.744076 0.255924 O\n0.744076 0.744076 0.255924 O\n0.255924 0.255924 0.744076 O\n",
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"formula_full": "Pr1 Eu1 Mn1 Nb1 O6",
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{
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"created_at": "2022-09-04T14:39:08.467198Z",
"structure_string": "K8 Ge8 Au8 S24\n1.0\n11.498709 0.000000 0.000000\n0.000000 10.799692 0.000000\n0.000000 6.029214 10.551032\nK Ge Au S\n8 8 8 24\ndirect\n0.733820 0.382372 0.289420 K\n0.766158 0.910276 0.123861 K\n0.233820 0.617628 0.210580 K\n0.233842 0.089724 0.876139 K\n0.266158 0.089724 0.376139 K\n0.733842 0.910276 0.623861 K\n0.266180 0.617628 0.710580 K\n0.766180 0.382372 0.789420 K\n0.001385 0.665684 0.917588 Ge\n0.503688 0.664732 0.942532 Ge\n0.003688 0.335268 0.557468 Ge\n0.498615 0.665684 0.417588 Ge\n0.501385 0.334316 0.582412 Ge\n0.996312 0.664732 0.442532 Ge\n0.496312 0.335268 0.057468 Ge\n0.998615 0.334316 0.082412 Ge\n0.088829 0.987240 0.642962 Au\n0.918748 0.015156 0.819594 Au\n0.418748 0.984844 0.680406 Au\n0.911171 0.012760 0.357038 Au\n0.411171 0.987240 0.142962 Au\n0.081252 0.984844 0.180406 Au\n0.588829 0.012760 0.857038 Au\n0.581252 0.015156 0.319594 Au\n0.998975 0.816011 0.994901 S\n0.498975 0.183989 0.505099 S\n0.854410 0.500458 0.988689 S\n0.340858 0.791216 0.861584 S\n0.993321 0.234720 0.292930 S\n0.528294 0.519032 0.856390 S\n0.645590 0.500458 0.488689 S\n0.028294 0.480968 0.643610 S\n0.659142 0.208784 0.138416 S\n0.165775 0.213510 0.574568 S\n0.840858 0.208784 0.638416 S\n0.501025 0.816011 0.494901 S\n0.354410 0.499542 0.511311 S\n0.006679 0.765280 0.707070 S\n0.471706 0.480968 0.143610 S\n0.493321 0.765280 0.207070 S\n0.159142 0.791216 0.361584 S\n0.971706 0.519032 0.356390 S\n0.145590 0.499542 0.011311 S\n0.334225 0.213510 0.074568 S\n0.506679 0.234720 0.792930 S\n0.001025 0.183989 0.005099 S\n0.665775 0.786490 0.925432 S\n0.834225 0.786490 0.425432 S\n",
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"updated_at": "2021-11-28T01:34:36.957000Z",
"spacegroup": 14
},
{
"id": "mp-768459",
"created_at": "2022-09-04T14:39:08.471050Z",
"structure_string": "Ti8 S12 O48\n1.0\n8.713690 0.000000 0.000000\n0.000000 8.669752 0.000000\n0.000000 8.565744 12.046249\nTi S O\n8 12 48\ndirect\n0.462429 0.630121 0.618210 Ti\n0.962429 0.369879 0.881790 Ti\n0.538168 0.134385 0.116523 Ti\n0.038168 0.865615 0.383477 Ti\n0.961832 0.134385 0.616523 Ti\n0.461832 0.865615 0.883477 Ti\n0.037571 0.630121 0.118210 Ti\n0.537571 0.369879 0.381790 Ti\n0.752473 0.539522 0.496093 S\n0.612928 0.249784 0.851469 S\n0.892111 0.957506 0.145902 S\n0.112928 0.750216 0.648531 S\n0.392111 0.042494 0.354098 S\n0.252473 0.460478 0.003907 S\n0.747527 0.539522 0.996093 S\n0.607889 0.957506 0.645902 S\n0.887072 0.249784 0.351469 S\n0.107889 0.042494 0.854098 S\n0.387072 0.750216 0.148531 S\n0.247527 0.460478 0.503907 S\n0.138658 0.618130 0.434170 O\n0.110665 0.208157 0.859520 O\n0.315305 0.477735 0.590068 O\n0.414930 0.900990 0.164734 O\n0.633212 0.531317 0.569018 O\n0.775922 0.308474 0.822655 O\n0.582730 0.177040 0.968396 O\n0.005314 0.923240 0.230315 O\n0.736623 0.982556 0.176605 O\n0.833551 0.722781 0.439863 O\n0.938262 0.130607 0.037890 O\n0.507774 0.410643 0.779652 O\n0.007774 0.589357 0.720348 O\n0.438262 0.869393 0.462110 O\n0.333551 0.277219 0.060137 O\n0.236623 0.017444 0.323395 O\n0.082730 0.822960 0.531604 O\n0.505314 0.076760 0.269685 O\n0.275922 0.691526 0.677345 O\n0.133212 0.468683 0.930982 O\n0.815305 0.522265 0.909932 O\n0.610665 0.791843 0.640480 O\n0.914930 0.099010 0.335266 O\n0.638658 0.381870 0.065830 O\n0.361342 0.618130 0.934170 O\n0.085070 0.900990 0.664734 O\n0.389335 0.208157 0.359520 O\n0.184695 0.477735 0.090068 O\n0.866788 0.531317 0.069018 O\n0.724078 0.308474 0.322655 O\n0.494686 0.923240 0.730315 O\n0.917270 0.177040 0.468396 O\n0.763377 0.982556 0.676605 O\n0.666449 0.722781 0.939863 O\n0.561738 0.130607 0.537890 O\n0.992226 0.410643 0.279652 O\n0.492226 0.589357 0.220348 O\n0.061738 0.869393 0.962110 O\n0.166449 0.277219 0.560137 O\n0.263377 0.017444 0.823395 O\n0.994686 0.076760 0.769685 O\n0.417270 0.822960 0.031604 O\n0.224078 0.691526 0.177345 O\n0.366788 0.468683 0.430982 O\n0.585070 0.099010 0.835266 O\n0.684695 0.522265 0.409932 O\n0.889335 0.791843 0.140480 O\n0.861342 0.381870 0.565830 O\n",
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"updated_at": "2021-11-28T01:34:25.924000Z",
"spacegroup": 14
}
]
}