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{
"id": "mp-1112430",
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{
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"volume": 910.3423581525798,
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"formula_full": "Sr12 Ta4 As12 O4",
"formula_reduced": "Sr3TaAs3O",
"formula_anonymous": "ABC3D3",
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"total_magnetization": 1.07e-05,
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"updated_at": "2021-11-28T01:39:27.797000Z",
"spacegroup": 62
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{
"id": "mp-1224376",
"created_at": "2022-09-04T14:48:28.439173Z",
"structure_string": "Ge4 Se2 S2\n1.0\n3.785688 0.000000 0.000000\n0.000000 4.483949 0.000000\n0.000000 0.000000 10.915485\nGe Se S\n4 2 2\ndirect\n0.000000 0.145685 0.627991 Ge\n0.000000 0.854315 0.127991 Ge\n0.500000 0.391284 0.378435 Ge\n0.500000 0.608716 0.878435 Ge\n0.500000 0.242821 0.146825 Se\n0.500000 0.757179 0.646825 Se\n0.000000 0.258851 0.846748 S\n0.000000 0.741149 0.346748 S\n",
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"formula_full": "Ge4 Se2 S2",
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"spacegroup": 26
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{
"id": "mp-766129",
"created_at": "2022-09-04T14:48:28.438956Z",
"structure_string": "Li6 V6 Si6 O24\n1.0\n5.135227 -6.993117 0.000000\n5.135227 6.993117 0.000000\n-4.387951 0.000000 7.484660\nLi V Si O\n6 6 6 24\ndirect\n0.765549 0.940475 0.542411 Li\n0.059525 0.457589 0.234451 Li\n0.457589 0.234451 0.059525 Li\n0.542411 0.765549 0.940475 Li\n0.940475 0.542411 0.765549 Li\n0.234451 0.059525 0.457589 Li\n0.288085 0.869331 0.106825 V\n0.893175 0.711915 0.130669 V\n0.130669 0.893175 0.711915 V\n0.869331 0.106825 0.288085 V\n0.106825 0.288085 0.869331 V\n0.711915 0.130669 0.893175 V\n0.442065 0.609769 0.216919 Si\n0.390231 0.783081 0.557935 Si\n0.783081 0.557935 0.390231 Si\n0.216919 0.442065 0.609769 Si\n0.609769 0.216919 0.442065 Si\n0.557935 0.390231 0.783081 Si\n0.047840 0.705787 0.018836 O\n0.981164 0.952160 0.294213 O\n0.441856 0.742066 0.117688 O\n0.882312 0.558144 0.257934 O\n0.344465 0.400710 0.078252 O\n0.652217 0.664677 0.352023 O\n0.257934 0.882312 0.558144 O\n0.335323 0.647977 0.347783 O\n0.599290 0.921748 0.655535 O\n0.921748 0.655535 0.599290 O\n0.647977 0.347783 0.335323 O\n0.294213 0.981164 0.952160 O\n0.705787 0.018836 0.047840 O\n0.352023 0.652217 0.664677 O\n0.078252 0.344465 0.400710 O\n0.400710 0.078252 0.344465 O\n0.664677 0.352023 0.652217 O\n0.742066 0.117688 0.441856 O\n0.347783 0.335323 0.647977 O\n0.655535 0.599290 0.921748 O\n0.117688 0.441856 0.742066 O\n0.558144 0.257934 0.882312 O\n0.018836 0.047840 0.705787 O\n0.952160 0.294213 0.981164 O\n",
"nsites": 42,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.7794539585196363,
"density_atomic": 0.07812981167647903,
"volume": 537.5668915460101,
"volume_molar": 7.707865449537444,
"formula_full": "Li6 V6 Si6 O24",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy": -333.06992943,
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"spacegroup": 148
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{
"id": "mp-1291748",
"created_at": "2022-09-04T14:48:28.437370Z",
"structure_string": "Ca4 Mn8 O16\n1.0\n3.112464 5.446092 0.066595\n3.096074 -1.682149 10.109371\n6.356619 -0.078248 -0.065547\nCa Mn O\n4 8 16\ndirect\n0.012384 0.001664 0.977530 Ca\n0.522511 0.505969 0.961816 Ca\n0.938339 0.311135 0.118557 Ca\n0.434200 0.811990 0.133052 Ca\n0.934451 0.814195 0.634259 Mn\n0.187592 0.563058 0.630208 Mn\n0.431703 0.813488 0.633728 Mn\n0.352863 0.118277 0.278924 Mn\n0.854147 0.619168 0.287563 Mn\n0.438226 0.310129 0.615428 Mn\n0.683541 0.061934 0.621116 Mn\n0.950306 0.313302 0.610957 Mn\n0.543436 0.182167 0.849169 O\n0.053774 0.688742 0.900523 O\n0.346682 0.417796 0.385318 O\n0.799746 0.960787 0.396816 O\n0.560069 0.184805 0.418909 O\n0.057433 0.686526 0.436056 O\n0.779609 0.410035 0.433428 O\n0.274946 0.914871 0.441546 O\n0.006572 0.181536 0.431735 O\n0.504838 0.684467 0.445405 O\n0.884031 0.437931 0.799021 O\n0.379286 0.943540 0.812765 O\n0.106238 0.216290 0.799790 O\n0.599634 0.721987 0.810836 O\n0.314837 0.430062 0.813348 O\n0.798597 0.944152 0.822206 O\n",
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],
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"volume": 354.5800346517782,
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"formula_full": "Ca4 Mn8 O16",
"formula_reduced": "CaMn2O4",
"formula_anonymous": "AB2C4",
"energy": -226.58214046,
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{
"id": "mp-1211323",
"created_at": "2022-09-04T14:48:28.433438Z",
"structure_string": "La4 Si6 Rh2\n1.0\n4.173720 -7.229096 0.000000\n4.173720 7.229096 0.000000\n0.000000 0.000000 4.316632\nLa Si Rh\n4 6 2\ndirect\n0.000000 0.000000 0.500000 La\n0.000000 0.500000 0.500000 La\n0.500000 0.500000 0.500000 La\n0.500000 0.000000 0.500000 La\n0.165892 0.331785 0.000000 Si\n0.668215 0.834108 0.000000 Si\n0.331785 0.165892 0.000000 Si\n0.165892 0.834108 0.000000 Si\n0.834108 0.668215 0.000000 Si\n0.834108 0.165892 0.000000 Si\n0.333333 0.666667 0.000000 Rh\n0.666667 0.333333 0.000000 Rh\n",
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"volume": 260.4847628023721,
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"formula_full": "La4 Si6 Rh2",
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{
"id": "mp-1185266",
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"structure_string": "Li1 Ni3\n1.0\n-1.762835 1.762835 3.476080\n1.762835 -1.762835 3.476080\n1.762835 1.762835 -3.476080\nLi Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n",
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{
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"structure_string": "Mn2 Fe2 B2\n1.0\n0.000000 3.577054 3.598857\n2.103217 0.000000 3.598857\n2.103217 3.577054 0.000000\nMn Fe B\n2 2 2\ndirect\n0.837122 0.162878 0.837122 Mn\n0.162878 0.837122 0.162878 Mn\n0.666719 0.666719 0.333281 Fe\n0.333281 0.333281 0.666719 Fe\n0.250000 0.250000 0.250000 B\n0.750000 0.750000 0.750000 B\n",
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{
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