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{
"id": "mp-16266",
"created_at": "2022-09-04T14:42:50.696383Z",
"structure_string": "Ca2 Zn2 Si2\n1.0\n2.119958 -3.671876 0.000000\n2.119958 3.671876 0.000000\n0.000000 0.000000 8.232910\nCa Zn Si\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.250000 Zn\n0.666667 0.333333 0.750000 Zn\n0.666667 0.333333 0.250000 Si\n0.333333 0.666667 0.750000 Si\n",
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{
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{
"id": "mp-1518912",
"created_at": "2022-09-04T14:42:45.836165Z",
"structure_string": "K1 La1 Zr1 Mn1 O6\n1.0\n0.000000 -4.001785 -4.001785\n4.001785 -0.000000 -4.001785\n4.001785 -4.001785 0.000000\nK La Zr Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 Zr\n-0.000000 -0.000000 -0.000000 Mn\n0.760594 0.239406 0.239406 O\n0.239406 0.760594 0.760594 O\n0.760594 0.239406 0.760594 O\n0.239406 0.760594 0.239406 O\n0.760594 0.760594 0.239406 O\n0.239406 0.239406 0.760594 O\n",
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"chemical_system": "K-La-Mn-O-Zr",
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"density_atomic": 0.07802050343330558,
"volume": 128.17143648077482,
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"formula_full": "K1 La1 Zr1 Mn1 O6",
"formula_reduced": "KLaZrMnO6",
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"spacegroup": 216
},
{
"id": "mp-1067235",
"created_at": "2022-09-04T14:41:48.383296Z",
"structure_string": "Ba2 Si2\n1.0\n-0.003939 0.041963 4.198070\n5.029014 -0.014329 0.007161\n-2.497305 6.078305 0.034511\nBa Si\n2 2\ndirect\n0.740762 0.637204 0.274436 Ba\n0.259235 0.362791 0.725552 Ba\n0.752675 0.943375 0.886975 Si\n0.247328 0.056630 0.113038 Si\n",
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"density": 4.286153703730488,
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"volume": 128.1680207197926,
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"formula_full": "Ba2 Si2",
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"spacegroup": 12
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{
"id": "mp-1522468",
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"structure_string": "Sr1 Mg1 In1 W1 O6\n1.0\n-0.000000 -4.001687 -4.001687\n4.001687 -0.000000 -4.001687\n4.001687 -4.001687 0.000000\nSr Mg In W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 -0.000000 Mg\n0.750000 0.750000 0.750000 In\n0.500000 0.500000 0.500000 W\n0.743309 0.256691 0.256691 O\n0.256691 0.743309 0.743309 O\n0.743309 0.256691 0.743309 O\n0.256691 0.743309 0.256691 O\n0.743309 0.743309 0.256691 O\n0.256691 0.256691 0.743309 O\n",
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"elements": [
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"density": 6.563527026035745,
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"volume": 128.16202031285835,
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"formula_full": "Sr1 Mg1 In1 W1 O6",
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"spacegroup": 216
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{
"id": "mp-1186537",
"created_at": "2022-09-04T14:41:34.133277Z",
"structure_string": "Pm3 Sc1\n1.0\n-2.522184 2.522184 5.036351\n2.522184 -2.522184 5.036351\n2.522184 2.522184 -5.036351\nPm Sc\n3 1\ndirect\n0.750000 0.250000 0.500000 Pm\n0.250000 0.750000 0.500000 Pm\n0.500000 0.500000 0.000000 Pm\n0.000000 0.000000 0.000000 Sc\n",
"nsites": 4,
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"density": 6.219005332052489,
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"formula_full": "Pm3 Sc1",
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"formula_anonymous": "AB3",
"energy": -20.40599262,
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},
{
"id": "mp-1221596",
"created_at": "2022-09-04T14:42:06.667154Z",
"structure_string": "Mn2 Mo2 As4\n1.0\n3.396558 0.000000 0.000000\n0.000000 5.883756 0.000000\n0.000000 0.000000 6.412437\nMn Mo As\n2 2 4\ndirect\n0.500000 0.249364 0.690824 Mn\n0.000000 0.750636 0.190824 Mn\n0.500000 0.744403 0.806913 Mo\n0.000000 0.255597 0.306913 Mo\n0.500000 0.046558 0.075512 As\n0.500000 0.559014 0.426750 As\n0.000000 0.440986 0.926750 As\n0.000000 0.953442 0.575512 As\n",
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"density": 7.793389880249467,
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"volume": 128.14946593255905,
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"formula_full": "Mn2 Mo2 As4",
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{
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"created_at": "2022-09-04T14:40:13.832945Z",
"structure_string": "Sr1 Nd1 Zr1 Ni1 O6\n1.0\n0.000000 -4.001519 -4.001519\n4.001519 0.000000 -4.001519\n4.001519 -4.001519 0.000000\nSr Nd Zr Ni O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Nd\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ni\n0.757152 0.242848 0.242848 O\n0.242848 0.757152 0.757152 O\n0.757152 0.242848 0.757152 O\n0.242848 0.757152 0.242848 O\n0.757152 0.757152 0.242848 O\n0.242848 0.242848 0.757152 O\n",
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"density": 6.191111136712412,
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"volume": 128.1458793836738,
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"formula_full": "Sr1 Nd1 Zr1 Ni1 O6",
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{
"id": "mp-1206730",
"created_at": "2022-09-04T14:47:38.768591Z",
"structure_string": "Sr2 Mg1 Mo1 O6\n1.0\n0.000000 4.001502 4.001502\n4.001502 0.000000 4.001502\n4.001502 4.001502 0.000000\nSr Mg Mo O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mo\n0.757256 0.242744 0.242744 O\n0.242744 0.757256 0.757256 O\n0.242744 0.757256 0.242744 O\n0.757256 0.242744 0.757256 O\n0.242744 0.242744 0.757256 O\n0.757256 0.757256 0.242744 O\n",
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{
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{
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{
"id": "mp-1094265",
"created_at": "2022-09-04T14:40:54.084634Z",
"structure_string": "Mg5 Ti1\n1.0\n1.548043 -2.681289 0.000000\n1.548043 2.681289 0.000000\n0.000000 0.000000 15.434916\nMg Ti\n5 1\ndirect\n0.666667 0.333333 0.837116 Mg\n0.000000 0.000000 0.667042 Mg\n0.666667 0.333333 0.500000 Mg\n0.000000 0.000000 0.332958 Mg\n0.666667 0.333333 0.162884 Mg\n0.000000 0.000000 0.000000 Ti\n",
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}