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{
"id": "mp-754105",
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"structure_string": "Li4 Ti1 Cr1 O6\n1.0\n4.393712 2.528389 0.000000\n-4.393712 2.528389 0.000000\n0.000000 1.684091 4.833439\nLi Ti Cr O\n4 1 1 6\ndirect\n0.000185 0.999815 0.500000 Li\n0.495751 0.504249 0.000000 Li\n0.657305 0.342695 0.500000 Li\n0.334250 0.665750 0.500000 Li\n0.831758 0.168242 0.000000 Ti\n0.163775 0.836225 0.000000 Cr\n0.776821 0.783898 0.232387 O\n0.216102 0.223179 0.767613 O\n0.417014 0.070850 0.223865 O\n0.929150 0.582986 0.776135 O\n0.575717 0.938992 0.771989 O\n0.061008 0.424283 0.228011 O\n",
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{
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"structure_string": "Mn4 P2 O10\n1.0\n-2.786542 2.786542 6.170107\n2.786542 -2.786542 6.170107\n2.786542 2.786542 -6.170107\nMn P O\n4 2 10\ndirect\n0.375000 0.625000 0.250000 Mn\n0.375000 0.625000 0.750000 Mn\n0.875000 0.625000 0.250000 Mn\n0.375000 0.125000 0.750000 Mn\n0.000000 0.000000 0.000000 P\n0.750000 0.250000 0.500000 P\n0.681567 0.415282 0.733716 O\n0.165282 0.931567 0.233716 O\n0.250000 0.750000 0.500000 O\n0.697851 0.931567 0.766284 O\n0.068433 0.302149 0.233716 O\n0.681567 0.947851 0.266284 O\n0.584718 0.318433 0.266284 O\n0.052149 0.318433 0.733716 O\n0.500000 0.500000 0.000000 O\n0.068433 0.834718 0.766284 O\n",
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"formula_full": "Mn4 P2 O10",
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{
"id": "mp-754107",
"created_at": "2022-09-04T14:47:35.737909Z",
"structure_string": "Y2 Bi6 O12\n1.0\n4.838649 -5.079185 0.000000\n4.838649 5.079185 0.000000\n-0.493030 0.000000 6.997683\nY Bi O\n2 6 12\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.931499 0.447209 0.749245 Bi\n0.749245 0.931499 0.447209 Bi\n0.552791 0.250755 0.068501 Bi\n0.447209 0.749245 0.931499 Bi\n0.250755 0.068501 0.552791 Bi\n0.068501 0.552791 0.250755 Bi\n0.926366 0.309007 0.074725 O\n0.925275 0.073634 0.690993 O\n0.812282 0.600125 0.474219 O\n0.690993 0.925275 0.073634 O\n0.600125 0.474219 0.812282 O\n0.525781 0.187718 0.399875 O\n0.474219 0.812282 0.600125 O\n0.399875 0.525781 0.187718 O\n0.309007 0.074725 0.926366 O\n0.187718 0.399875 0.525781 O\n0.074725 0.926366 0.309007 O\n0.073634 0.690993 0.925275 O\n",
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"elements": [
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"formula_full": "Y2 Bi6 O12",
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"energy": -139.24355689,
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"updated_at": "2021-11-28T01:38:10.986000Z",
"spacegroup": 148
},
{
"id": "mp-754108",
"created_at": "2022-09-04T14:40:21.262237Z",
"structure_string": "Li2 Mn1 Co3 O8\n1.0\n5.708687 0.048684 -0.034743\n2.896516 5.016106 0.004959\n-0.057441 -3.306057 4.921646\nLi Mn Co O\n2 1 3 8\ndirect\n0.499997 0.000000 0.499995 Li\n0.500003 0.500011 0.500007 Li\n0.000008 0.000010 0.000003 Mn\n0.000021 0.499963 0.999989 Co\n0.499972 0.000002 0.999994 Co\n0.500001 0.500021 0.000009 Co\n0.243530 0.009064 0.784697 O\n0.248741 0.530572 0.787035 O\n0.280373 0.460982 0.196081 O\n0.724308 0.039744 0.799252 O\n0.275689 0.960245 0.200725 O\n0.719642 0.539024 0.803920 O\n0.751265 0.469412 0.212954 O\n0.756450 0.990950 0.215336 O\n",
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"chemical_system": "Co-Li-Mn-O",
"density": 4.410792722093135,
"density_atomic": 0.09953400538926938,
"volume": 140.65544680179545,
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"formula_full": "Li2 Mn1 Co3 O8",
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"energy": -96.53845069,
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"spacegroup": 12
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{
"id": "mp-754109",
"created_at": "2022-09-04T14:41:49.338872Z",
"structure_string": "Pr2 As2 O8\n1.0\n-2.599527 2.599527 5.926529\n2.599527 -2.599527 5.926529\n2.599527 2.599527 -5.926529\nPr As O\n2 2 8\ndirect\n0.750000 0.250000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.250000 0.750000 0.500000 As\n0.500000 0.500000 0.000000 As\n0.307639 0.920852 0.882811 O\n0.038041 0.424829 0.117189 O\n0.174829 0.557639 0.886787 O\n0.670852 0.288041 0.113213 O\n0.442361 0.329148 0.617189 O\n0.711959 0.825171 0.382811 O\n0.575171 0.692361 0.613213 O\n0.079148 0.961959 0.386787 O\n",
"nsites": 12,
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"elements": [
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"density": 5.801220946604149,
"density_atomic": 0.07490868542253974,
"volume": 160.19504190083205,
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"formula_full": "Pr2 As2 O8",
"formula_reduced": "PrAsO4",
"formula_anonymous": "ABC4",
"energy": -91.77005576,
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"spacegroup": 88
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{
"id": "mp-754110",
"created_at": "2022-09-04T14:45:57.425967Z",
"structure_string": "Sm2 Ag2 O4\n1.0\n1.829309 -3.168456 0.000000\n1.829309 3.168456 0.000000\n0.000000 0.000000 12.535147\nSm Ag O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Sm\n0.333333 0.666667 0.250000 Ag\n0.666667 0.333333 0.750000 Ag\n0.333333 0.666667 0.084222 O\n0.333333 0.666667 0.415778 O\n0.666667 0.333333 0.584222 O\n0.666667 0.333333 0.915778 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 6.633194428144096,
"density_atomic": 0.0550548784896456,
"volume": 145.3095569269959,
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"formula_full": "Sm2 Ag2 O4",
"formula_reduced": "SmAgO2",
"formula_anonymous": "ABC2",
"energy": -55.23281396,
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"updated_at": "2021-11-28T01:37:08.061000Z",
"spacegroup": 194
},
{
"id": "mp-754111",
"created_at": "2022-09-04T14:43:22.931314Z",
"structure_string": "Lu2 W2 O8\n1.0\n5.722556 0.000000 0.000000\n0.000000 5.066762 0.000000\n0.000000 0.468687 5.223015\nLu W O\n2 2 8\ndirect\n0.301847 0.500000 0.750000 Lu\n0.698153 0.500000 0.250000 Lu\n0.824647 0.000000 0.750000 W\n0.175353 0.000000 0.250000 W\n0.093894 0.218398 0.541562 O\n0.906106 0.218398 0.041562 O\n0.607314 0.266366 0.612896 O\n0.392686 0.266366 0.112896 O\n0.607314 0.733634 0.887104 O\n0.392686 0.733634 0.387104 O\n0.093894 0.781602 0.958438 O\n0.906106 0.781602 0.458438 O\n",
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"elements": [
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],
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"density": 9.272075678253508,
"density_atomic": 0.07923907860668226,
"volume": 151.4404282710581,
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"formula_full": "Lu2 W2 O8",
"formula_reduced": "LuWO4",
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"energy": -110.56022253,
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"spacegroup": 13
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{
"id": "mp-754112",
"created_at": "2022-09-04T14:47:06.317961Z",
"structure_string": "Ce2 Br2 O2\n1.0\n4.015234 0.000000 0.000000\n0.000000 4.015234 0.000000\n0.000000 0.000000 8.193977\nCe Br O\n2 2 2\ndirect\n0.000000 0.500000 0.149197 Ce\n0.500000 0.000000 0.850803 Ce\n0.000000 0.500000 0.655276 Br\n0.500000 0.000000 0.344724 Br\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-754113",
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"structure_string": "Tm2 Cl2 O2\n1.0\n3.706843 0.000000 0.000000\n0.000000 4.154520 0.000000\n0.000000 0.000000 9.200602\nTm Cl O\n2 2 2\ndirect\n0.500000 0.000000 0.111954 Tm\n0.000000 0.500000 0.888046 Tm\n0.000000 0.000000 0.317022 Cl\n0.500000 0.500000 0.682978 Cl\n0.000000 0.000000 0.969396 O\n0.500000 0.500000 0.030604 O\n",
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"volume": 141.69068199164695,
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"formula_full": "Tm2 Cl2 O2",
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{
"id": "mp-754114",
"created_at": "2022-09-04T14:40:55.454228Z",
"structure_string": "Sr2 Sc4 O8\n1.0\n0.000000 4.665355 4.665355\n4.665355 0.000000 4.665355\n4.665355 4.665355 0.000000\nSr Sc O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Sr\n0.625000 0.125000 0.125000 Sc\n0.125000 0.125000 0.125000 Sc\n0.125000 0.125000 0.625000 Sc\n0.125000 0.625000 0.125000 Sc\n0.894901 0.894901 0.894901 O\n0.934702 0.355099 0.355099 O\n0.355099 0.934702 0.355099 O\n0.355099 0.355099 0.934702 O\n0.894901 0.894901 0.315298 O\n0.894901 0.315298 0.894901 O\n0.315298 0.894901 0.894901 O\n0.355099 0.355099 0.355099 O\n",
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"volume": 203.08791631677923,
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"formula_full": "Sr2 Sc4 O8",
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"formula_anonymous": "AB2C4",
"energy": -120.19358864,
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"spacegroup": 227
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{
"id": "mp-754115",
"created_at": "2022-09-04T14:45:22.536809Z",
"structure_string": "Li2 Cr1 Co1 O4\n1.0\n-1.998176 1.998176 4.302893\n1.998176 -1.998176 4.302893\n1.998176 1.998176 -4.302893\nLi Cr Co O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.750000 0.250000 0.500000 Cr\n0.000000 0.000000 0.000000 Co\n0.517990 0.017990 0.500000 O\n0.224692 0.224692 0.000000 O\n0.982010 0.482010 0.500000 O\n0.775308 0.775308 0.000000 O\n",
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"elements": [
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"volume": 68.72076963317497,
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"spacegroup": 119
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{
"id": "mp-754116",
"created_at": "2022-09-04T14:41:01.320296Z",
"structure_string": "Ba2 Y4 Br16\n1.0\n5.858558 8.559650 0.000000\n-5.858558 8.559650 0.000000\n0.000000 5.517442 9.639670\nBa Y Br\n2 4 16\ndirect\n0.971966 0.028034 0.250000 Ba\n0.028034 0.971966 0.750000 Ba\n0.491933 0.939584 0.229616 Y\n0.939584 0.491933 0.729616 Y\n0.060416 0.508067 0.270384 Y\n0.508067 0.060416 0.770384 Y\n0.597791 0.663186 0.328962 Br\n0.211635 0.978990 0.415027 Br\n0.936947 0.367709 0.204615 Br\n0.323935 0.979854 0.055637 Br\n0.663186 0.597791 0.828962 Br\n0.978990 0.211635 0.915027 Br\n0.367709 0.936947 0.704615 Br\n0.979854 0.323935 0.555637 Br\n0.020146 0.676065 0.444363 Br\n0.632291 0.063053 0.295385 Br\n0.021010 0.788365 0.084973 Br\n0.336814 0.402209 0.171038 Br\n0.676065 0.020146 0.944363 Br\n0.063053 0.632291 0.795385 Br\n0.788365 0.021010 0.584973 Br\n0.402209 0.336814 0.671038 Br\n",
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]
}