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{
"id": "mp-1111793",
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{
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{
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"structure_string": "Ca10 Nb2 N10\n1.0\n3.496296 6.038853 0.000000\n-3.496296 6.038853 0.000000\n0.000000 1.624201 8.694285\nCa Nb N\n10 2 10\ndirect\n0.874165 0.358749 0.839101 Ca\n0.872668 0.872668 0.826020 Ca\n0.734473 0.734473 0.532629 Ca\n0.748025 0.258139 0.507240 Ca\n0.618860 0.142677 0.149978 Ca\n0.358749 0.874165 0.839101 Ca\n0.258139 0.748025 0.507240 Ca\n0.240335 0.240335 0.491790 Ca\n0.144914 0.144914 0.164671 Ca\n0.142677 0.618860 0.149978 Ca\n0.633707 0.633707 0.219391 Nb\n0.369507 0.369507 0.770871 Nb\n0.917857 0.468812 0.322914 N\n0.994124 0.994124 0.031870 N\n0.681212 0.681212 0.997446 N\n0.537308 0.537308 0.691469 N\n0.468812 0.917857 0.322914 N\n0.539070 0.085750 0.672481 N\n0.467251 0.467251 0.298596 N\n0.317804 0.317804 0.991974 N\n0.056880 0.056880 0.645651 N\n0.085750 0.539070 0.672481 N\n",
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"formula_full": "Ca10 Nb2 N10",
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},
{
"id": "mp-1224277",
"created_at": "2022-09-04T14:43:23.608836Z",
"structure_string": "Ho2 Cu5 Ag5\n1.0\n-3.661942 -3.720547 0.210618\n0.000000 3.931165 -3.931165\n3.869603 -3.507589 -7.438754\nHo Cu Ag\n2 5 5\ndirect\n0.995643 0.997937 0.999769 Ho\n0.489974 0.993801 0.502372 Ho\n0.694019 0.378707 0.936604 Cu\n0.945242 0.384452 0.176339 Cu\n0.438296 0.370702 0.696892 Cu\n0.869102 0.746776 0.375550 Cu\n0.366276 0.744754 0.876767 Cu\n0.445785 0.383724 0.179056 Ag\n0.933889 0.371472 0.695866 Ag\n0.445785 0.883005 0.179056 Ag\n0.933889 0.866551 0.695866 Ag\n0.192099 0.378118 0.435862 Ag\n",
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"density": 9.342153140843148,
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"spacegroup": 8
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{
"id": "mp-1194619",
"created_at": "2022-09-04T14:43:21.553500Z",
"structure_string": "Rb8 Th2 Mo8 O32\n1.0\n0.000000 6.517185 0.000000\n0.015722 0.000000 11.574753\n12.482212 -3.258592 -5.553353\nRb Th Mo O\n8 2 8 32\ndirect\n0.028757 0.851051 0.548648 Rb\n0.480109 0.648949 0.451352 Rb\n0.971243 0.148949 0.451352 Rb\n0.519891 0.351051 0.548648 Rb\n0.857301 0.702734 0.219294 Rb\n0.638007 0.797266 0.780706 Rb\n0.142699 0.297266 0.780706 Rb\n0.361993 0.202734 0.219294 Rb\n0.249725 0.750000 0.000000 Th\n0.750275 0.250000 0.000000 Th\n0.201986 0.027184 0.899070 Mo\n0.302916 0.472816 0.100930 Mo\n0.798014 0.972816 0.100930 Mo\n0.697084 0.527184 0.899070 Mo\n0.444364 0.916052 0.326444 Mo\n0.117921 0.583948 0.673556 Mo\n0.555636 0.083948 0.673556 Mo\n0.882079 0.416052 0.326444 Mo\n0.110083 0.907851 0.937716 O\n0.172367 0.592149 0.062284 O\n0.889917 0.092149 0.062284 O\n0.827633 0.407851 0.937716 O\n0.997791 0.866304 0.108914 O\n0.888877 0.633696 0.891086 O\n0.002209 0.133696 0.891086 O\n0.111123 0.366304 0.108914 O\n0.547874 0.619392 0.992692 O\n0.555182 0.880608 0.007308 O\n0.452126 0.380608 0.007308 O\n0.444818 0.119392 0.992692 O\n0.247131 0.946478 0.771731 O\n0.475399 0.553522 0.228269 O\n0.752869 0.053522 0.228269 O\n0.524601 0.446478 0.771731 O\n0.428511 0.838231 0.180487 O\n0.248024 0.661769 0.819513 O\n0.571489 0.161769 0.819513 O\n0.751976 0.338231 0.180487 O\n0.406435 0.079899 0.367799 O\n0.038637 0.420101 0.632201 O\n0.593565 0.920101 0.632201 O\n0.961363 0.579899 0.367799 O\n0.252232 0.839809 0.360046 O\n0.892186 0.660191 0.639954 O\n0.747768 0.160191 0.639954 O\n0.107814 0.339809 0.360046 O\n0.702344 0.898840 0.394877 O\n0.307467 0.601160 0.605123 O\n0.297656 0.101160 0.605123 O\n0.692533 0.398840 0.394877 O\n",
"nsites": 50,
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"elements": [
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"Mo",
"O"
],
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"density": 4.278093824477791,
"density_atomic": 0.05306941487285495,
"volume": 942.1622627607873,
"volume_molar": 11.347667530211135,
"formula_full": "Rb8 Th2 Mo8 O32",
"formula_reduced": "Rb4Th(MoO4)4",
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"energy": -388.65057902,
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{
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"created_at": "2022-09-04T14:43:21.905950Z",
"structure_string": "Ce2 Si2 I2\n1.0\n2.076872 -3.597248 0.000000\n2.076872 3.597248 0.000000\n0.000000 0.000000 12.091619\nCe Si I\n2 2 2\ndirect\n0.000000 0.000000 0.840539 Ce\n0.000000 0.000000 0.159461 Ce\n0.333333 0.666667 0.996130 Si\n0.666667 0.333333 0.003870 Si\n0.333333 0.666667 0.338875 I\n0.666667 0.333333 0.661125 I\n",
"nsites": 6,
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"density": 5.42453514625137,
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"volume": 180.67354298940313,
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"formula_full": "Ce2 Si2 I2",
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"spacegroup": 164
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{
"id": "mp-1279034",
"created_at": "2022-09-04T14:43:21.911392Z",
"structure_string": "Sr2 La2 Fe4 O12\n1.0\n2.771073 1.598480 4.463156\n-5.633755 -3.311645 4.560570\n2.750562 -4.820010 0.021423\nSr La Fe O\n2 2 4 12\ndirect\n0.499569 0.250764 0.000993 Sr\n0.999568 0.750733 0.500947 Sr\n0.500712 0.749027 0.001710 La\n0.000768 0.249078 0.501639 La\n0.500218 0.000341 0.500369 Fe\n0.999708 0.999819 0.000686 Fe\n0.000222 0.500350 0.000327 Fe\n0.499735 0.499833 0.500736 Fe\n0.223762 0.523352 0.732957 O\n0.723723 0.023348 0.232945 O\n0.267284 0.476764 0.222623 O\n0.767296 0.976704 0.722606 O\n0.000188 0.756401 0.044718 O\n0.500129 0.256406 0.544768 O\n0.724424 0.530628 0.785132 O\n0.224380 0.030661 0.285157 O\n0.000198 0.243628 0.936512 O\n0.500176 0.743631 0.436538 O\n0.783960 0.469307 0.274295 O\n0.283981 0.969223 0.774343 O\n",
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{
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"structure_string": "Cs4 Fe4 H16 Cl12 O8\n1.0\n7.328178 0.000000 0.000000\n0.000000 9.058408 0.000000\n0.000000 0.000000 11.594168\nCs Fe H Cl O\n4 4 16 12 8\ndirect\n0.000000 0.250000 0.648009 Cs\n0.000000 0.750000 0.851991 Cs\n0.000000 0.750000 0.351991 Cs\n0.000000 0.250000 0.148009 Cs\n0.528944 0.000000 0.750000 Fe\n0.471056 0.500000 0.750000 Fe\n0.471056 0.000000 0.250000 Fe\n0.528944 0.500000 0.250000 Fe\n0.311842 0.020477 0.943667 H\n0.688158 0.479523 0.943667 H\n0.688158 0.520477 0.556333 H\n0.311842 0.979523 0.556333 H\n0.688158 0.979523 0.056333 H\n0.311842 0.520477 0.056333 H\n0.311842 0.479523 0.443667 H\n0.688158 0.020477 0.443667 H\n0.307718 0.176864 0.881350 H\n0.692282 0.323136 0.881350 H\n0.692282 0.676864 0.618650 H\n0.307718 0.823136 0.618650 H\n0.692282 0.823136 0.118650 H\n0.307718 0.676864 0.118650 H\n0.307718 0.323136 0.381350 H\n0.692282 0.176864 0.381350 H\n0.500000 0.250000 0.652530 Cl\n0.500000 0.750000 0.847470 Cl\n0.500000 0.750000 0.347470 Cl\n0.500000 0.250000 0.152530 Cl\n0.769008 0.088740 0.889769 Cl\n0.230992 0.411260 0.889769 Cl\n0.230992 0.588740 0.610231 Cl\n0.769008 0.911260 0.610231 Cl\n0.230992 0.911260 0.110231 Cl\n0.769008 0.588740 0.110231 Cl\n0.769008 0.411260 0.389769 Cl\n0.230992 0.088740 0.389769 Cl\n0.316178 0.069404 0.867304 O\n0.683822 0.430596 0.867304 O\n0.683822 0.569404 0.632696 O\n0.316178 0.930596 0.632696 O\n0.683822 0.930596 0.132696 O\n0.316178 0.569404 0.132696 O\n0.316178 0.430596 0.367304 O\n0.683822 0.069404 0.367304 O\n",
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"formula_full": "Cs4 Fe4 H16 Cl12 O8",
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{
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{
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"elements": [
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],
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"volume_molar": 7.773163028133602,
"formula_full": "K4 Na28 V24 Mo8 O80",
"formula_reduced": "KNa7V6(MoO10)2",
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"energy_uncorrected": -935.26220391,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:13.257000Z",
"spacegroup": 1
},
{
"id": "mp-1210295",
"created_at": "2022-09-04T14:43:21.967982Z",
"structure_string": "Na2 Ce2 C4 O12\n1.0\n5.199549 0.000000 0.000000\n0.000000 6.449301 0.000000\n0.000000 0.000000 7.199326\nNa Ce C O\n2 2 4 12\ndirect\n0.000000 0.482400 0.027956 Na\n0.000000 0.517600 0.527956 Na\n0.500000 0.130407 0.326225 Ce\n0.500000 0.869592 0.826225 Ce\n0.500000 0.580778 0.243214 C\n0.500000 0.419222 0.743214 C\n0.000000 0.035962 0.998330 C\n0.000000 0.964038 0.498330 C\n0.000000 0.141379 0.415449 O\n0.000000 0.858621 0.915449 O\n0.287864 0.484291 0.280526 O\n0.712136 0.515709 0.780526 O\n0.287864 0.515709 0.780526 O\n0.712136 0.484291 0.280526 O\n0.219129 0.125140 0.034167 O\n0.780871 0.874860 0.534167 O\n0.219129 0.874860 0.534167 O\n0.780871 0.125140 0.034167 O\n0.500000 0.236574 0.665440 O\n0.500000 0.763426 0.165440 O\n",
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"formula_full": "Na2 Ce2 C4 O12",
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},
{
"id": "mp-1205398",
"created_at": "2022-09-04T14:43:21.986678Z",
"structure_string": "Ce1 Co12 B6\n1.0\n3.676912 -4.716558 0.000000\n3.676912 4.716558 0.000000\n-2.373253 0.000000 5.489378\nCe Co B\n1 12 6\ndirect\n0.000000 0.000000 0.000000 Ce\n0.134103 0.865897 0.500000 Co\n0.500000 0.134103 0.865897 Co\n0.865897 0.500000 0.134103 Co\n0.500000 0.865897 0.134103 Co\n0.134103 0.500000 0.865897 Co\n0.865897 0.134103 0.500000 Co\n0.544147 0.813696 0.544147 Co\n0.544147 0.544147 0.813696 Co\n0.813696 0.544147 0.544147 Co\n0.455853 0.186304 0.455853 Co\n0.455853 0.455853 0.186304 Co\n0.186304 0.455853 0.455853 Co\n0.769638 0.330353 0.769638 B\n0.769638 0.769638 0.330353 B\n0.330353 0.769638 0.769638 B\n0.230362 0.669647 0.230362 B\n0.230362 0.230362 0.669647 B\n0.669647 0.230362 0.230362 B\n",
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"density": 7.955514227878671,
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"spacegroup": 166
}
]
}