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{
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{
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"formula_full": "Li4 Nb2 P4 O16",
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{
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"structure_string": "Y2 Fe4 S8\n1.0\n6.425081 -0.124370 -3.397350\n-1.824515 6.229533 -3.271572\n-0.320004 -0.265097 7.252404\nY Fe S\n2 4 8\ndirect\n0.000000 0.500001 0.000001 Y\n0.000001 0.000000 0.500000 Y\n0.372085 0.622085 0.750000 Fe\n0.627915 0.377916 0.250000 Fe\n0.500001 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.738531 0.763116 0.528798 S\n0.734319 0.209735 0.971204 S\n0.244904 0.230483 0.013663 S\n0.261469 0.236884 0.471203 S\n0.283180 0.768759 0.513662 S\n0.265681 0.790266 0.028798 S\n0.716819 0.231240 0.486337 S\n0.755096 0.769518 0.986337 S\n",
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"elements": [
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"density": 3.9784882696207386,
"density_atomic": 0.05099897558751426,
"volume": 274.5153179788091,
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"formula_full": "Y2 Fe4 S8",
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{
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"structure_string": "V1 Sn1 Rh2\n1.0\n0.000000 3.160543 3.160543\n3.160543 0.000000 3.160543\n3.160543 3.160543 0.000000\nV Sn Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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"elements": [
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"formula_full": "V1 Sn1 Rh2",
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{
"id": "mp-1095154",
"created_at": "2022-09-04T14:40:14.459151Z",
"structure_string": "Sm3 Mg3 Ag3\n1.0\n3.864093 -6.692805 0.000000\n3.864093 6.692805 0.000000\n0.000000 0.000000 4.314463\nSm Mg Ag\n3 3 3\ndirect\n0.000000 0.414507 0.500000 Sm\n0.585493 0.585493 0.500000 Sm\n0.414507 0.000000 0.500000 Sm\n0.000000 0.757460 0.000000 Mg\n0.242540 0.242540 0.000000 Mg\n0.757460 0.000000 0.000000 Mg\n0.333333 0.666667 0.000000 Ag\n0.666667 0.333333 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n",
"nsites": 9,
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"formula_full": "Sm3 Mg3 Ag3",
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},
{
"id": "mp-756399",
"created_at": "2022-09-04T14:40:34.730584Z",
"structure_string": "Li4 Mn3 Nb2 Cr3 O16\n1.0\n2.964036 5.226775 0.000000\n-2.964036 5.226775 0.000000\n0.000000 0.422704 9.760571\nLi Mn Nb Cr O\n4 3 2 3 16\ndirect\n0.660856 0.660856 0.094278 Li\n0.997813 0.997813 0.009405 Li\n0.002471 0.002471 0.509411 Li\n0.332492 0.332492 0.599538 Li\n0.830920 0.830920 0.787099 Mn\n0.169725 0.661609 0.285036 Mn\n0.661609 0.169725 0.285036 Mn\n0.667189 0.667189 0.511025 Nb\n0.320526 0.320526 0.006728 Nb\n0.339387 0.830108 0.784528 Cr\n0.830108 0.339387 0.784528 Cr\n0.170437 0.170437 0.284869 Cr\n0.343065 0.845586 0.411535 O\n0.520009 0.520009 0.661185 O\n0.669275 0.669275 0.886658 O\n0.996736 0.996736 0.695287 O\n0.002635 0.002635 0.196214 O\n0.845586 0.343065 0.411535 O\n0.514744 0.964669 0.655708 O\n0.964669 0.514744 0.655708 O\n0.164367 0.164367 0.899316 O\n0.840487 0.840487 0.406350 O\n0.031275 0.469482 0.150319 O\n0.469482 0.031275 0.150319 O\n0.333106 0.333106 0.385432 O\n0.174132 0.664905 0.911837 O\n0.477664 0.477664 0.161346 O\n0.664905 0.174132 0.911837 O\n",
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"formula_full": "Li4 Mn3 Nb2 Cr3 O16",
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{
"id": "mp-1224105",
"created_at": "2022-09-04T14:39:59.691877Z",
"structure_string": "Ho4 Fe2 Sb2 O14\n1.0\n-3.618176 3.673141 5.145425\n3.618176 -3.673141 5.145425\n3.618176 3.673141 -5.145425\nHo Fe Sb O\n4 2 2 14\ndirect\n0.500000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Ho\n0.500000 0.000000 0.500000 Ho\n0.000000 0.000000 0.000000 Ho\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.910483 0.160483 0.750000 O\n0.333329 0.583329 0.750000 O\n0.909640 0.581489 0.741817 O\n0.339672 0.167824 0.758183 O\n0.909640 0.167824 0.328152 O\n0.339672 0.581489 0.171848 O\n0.089517 0.839517 0.250000 O\n0.666671 0.416671 0.250000 O\n0.090360 0.418511 0.258183 O\n0.660328 0.832176 0.241817 O\n0.090360 0.832176 0.671848 O\n0.660328 0.418511 0.828152 O\n0.623016 0.873016 0.750000 O\n0.376984 0.126984 0.250000 O\n",
"nsites": 22,
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{
"id": "mp-1175480",
"created_at": "2022-09-04T14:40:21.064944Z",
"structure_string": "Li9 Co7 O16\n1.0\n2.880848 5.835482 0.000000\n-2.880848 5.835482 0.000000\n0.000000 5.771610 8.291129\nLi Co O\n9 7 16\ndirect\n0.007613 0.501428 0.243964 Li\n0.749409 0.749409 0.499326 Li\n0.501428 0.007613 0.243964 Li\n0.250591 0.250591 0.500674 Li\n0.498572 0.992387 0.756036 Li\n0.992387 0.498572 0.756036 Li\n0.250667 0.250667 0.000251 Li\n0.749333 0.749333 0.999749 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Co\n0.745062 0.255049 0.243740 Co\n0.500000 0.500000 0.500000 Co\n0.254938 0.744951 0.756260 Co\n0.255049 0.745062 0.243740 Co\n0.000000 0.000000 0.500000 Co\n0.744951 0.254938 0.756260 Co\n0.885924 0.885924 0.234135 O\n0.644572 0.137571 0.496572 O\n0.382041 0.382041 0.255538 O\n0.137571 0.644572 0.496572 O\n0.387432 0.387432 0.734135 O\n0.892498 0.892498 0.731944 O\n0.117117 0.658061 0.992412 O\n0.658061 0.117117 0.992412 O\n0.107502 0.107502 0.268056 O\n0.862429 0.355428 0.503428 O\n0.612568 0.612568 0.265865 O\n0.355428 0.862429 0.503428 O\n0.617959 0.617959 0.744462 O\n0.114076 0.114076 0.765865 O\n0.341939 0.882883 0.007588 O\n0.882883 0.341939 0.007588 O\n",
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"volume": 278.7666051825957,
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"formula_full": "Li9 Co7 O16",
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{
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"created_at": "2022-09-04T14:40:08.564636Z",
"structure_string": "Li4 Ga8\n1.0\n-4.889064 -4.889064 0.000000\n-4.889064 0.000000 -4.889064\n0.000000 -4.889064 -4.889064\nLi Ga\n4 8\ndirect\n0.875000 0.875000 0.875000 Li\n0.375000 0.875000 0.875000 Li\n0.875000 0.375000 0.875000 Li\n0.875000 0.875000 0.375000 Li\n0.600056 0.600056 0.600056 Ga\n0.199832 0.600056 0.600056 Ga\n0.600056 0.199832 0.600056 Ga\n0.550168 0.149944 0.149944 Ga\n0.149944 0.149944 0.149944 Ga\n0.600056 0.600056 0.199832 Ga\n0.149944 0.550168 0.149944 Ga\n0.149944 0.149944 0.550168 Ga\n",
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"formula_full": "Li4 Ga8",
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{
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"structure_string": "Cu2 Br2\n1.0\n3.913750 0.000000 0.000000\n0.000000 3.913750 0.000000\n0.000000 0.000000 6.032769\nCu Br\n2 2\ndirect\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.262947 Br\n0.000000 0.500000 0.737053 Br\n",
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{
"id": "mp-778479",
"created_at": "2022-09-04T14:40:14.826784Z",
"structure_string": "Mn12 O5 F19\n1.0\n4.822178 0.000000 0.000000\n-0.173727 5.861731 0.000000\n-0.038335 -0.050959 16.052992\nMn O F\n12 5 19\ndirect\n0.990912 0.821882 0.586569 Mn\n0.983590 0.143295 0.749947 Mn\n0.992712 0.834525 0.909033 Mn\n0.990495 0.830184 0.258932 Mn\n0.008158 0.144873 0.418084 Mn\n0.024535 0.168073 0.081663 Mn\n0.488829 0.676071 0.405032 Mn\n0.488184 0.644488 0.081906 Mn\n0.532388 0.661044 0.747563 Mn\n0.491826 0.336321 0.922954 Mn\n0.510303 0.360589 0.583298 Mn\n0.508899 0.350123 0.252033 Mn\n0.208871 0.876402 0.360966 O\n0.287505 0.403932 0.030700 O\n0.713328 0.611424 0.644863 O\n0.706159 0.628988 0.304697 O\n0.785239 0.879733 0.799072 O\n0.239432 0.894922 0.692363 F\n0.237873 0.887482 0.022783 F\n0.223988 0.121003 0.858868 F\n0.232047 0.120198 0.533380 F\n0.226615 0.096200 0.198797 F\n0.303427 0.629376 0.854195 F\n0.262515 0.389290 0.701883 F\n0.273294 0.619091 0.516927 F\n0.258891 0.378815 0.357537 F\n0.256728 0.606629 0.188987 F\n0.737460 0.619626 0.977695 F\n0.736978 0.374882 0.814332 F\n0.726310 0.398775 0.467106 F\n0.734185 0.382606 0.140358 F\n0.755985 0.892772 0.477396 F\n0.771788 0.120772 0.637630 F\n0.778373 0.107029 0.973972 F\n0.767383 0.870044 0.141101 F\n0.764799 0.118546 0.307378 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.026287523198548,
"density_atomic": 0.0793372951092611,
"volume": 453.75885263572206,
"volume_molar": 7.5905546713011525,
"formula_full": "Mn12 O5 F19",
"formula_reduced": "Mn12O5F19",
"formula_anonymous": "A5B12C19",
"energy": -266.67415903,
"energy_per_atom": -7.407615528611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.44515903,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.0022299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.760000Z",
"spacegroup": 1
},
{
"id": "mp-1190663",
"created_at": "2022-09-04T14:40:19.365000Z",
"structure_string": "Lu4 Cr4 B16\n1.0\n3.393533 0.000000 0.000000\n0.000000 5.870425 0.000000\n0.000000 0.000000 11.345062\nLu Cr B\n4 4 16\ndirect\n0.000000 0.625832 0.349246 Lu\n0.000000 0.374168 0.650754 Lu\n0.000000 0.125832 0.150754 Lu\n0.000000 0.874168 0.849246 Lu\n0.000000 0.623576 0.079877 Cr\n0.000000 0.376424 0.920123 Cr\n0.000000 0.123576 0.420123 Cr\n0.000000 0.876424 0.579877 Cr\n0.500000 0.783578 0.184815 B\n0.500000 0.216422 0.815185 B\n0.500000 0.283578 0.315185 B\n0.500000 0.716422 0.684815 B\n0.500000 0.864957 0.032639 B\n0.500000 0.135043 0.967361 B\n0.500000 0.364957 0.467361 B\n0.500000 0.635043 0.532639 B\n0.500000 0.885745 0.452791 B\n0.500000 0.114255 0.547209 B\n0.500000 0.385745 0.047209 B\n0.500000 0.614255 0.952791 B\n0.500000 0.976061 0.307412 B\n0.500000 0.023939 0.692588 B\n0.500000 0.476061 0.192588 B\n0.500000 0.523939 0.807412 B\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Lu",
"Cr",
"B"
],
"chemical_system": "B-Cr-Lu",
"density": 7.941039401410469,
"density_atomic": 0.10618978643979289,
"volume": 226.01043664032073,
"volume_molar": 5.671111094487803,
"formula_full": "Lu4 Cr4 B16",
"formula_reduced": "LuCrB4",
"formula_anonymous": "ABC4",
"energy": -180.38172106,
"energy_per_atom": -7.515905044166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.38172106,
"band_gap": 0.2097999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014849,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.760000Z",
"spacegroup": 55
}
]
}