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{
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{
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"formula_full": "Ba2 Tb1 Ce1 O6",
"formula_reduced": "Ba2TbCeO6",
"formula_anonymous": "ABC2D6",
"energy": -77.43432715,
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"updated_at": "2021-11-28T01:35:13.816000Z",
"spacegroup": 225
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{
"id": "mp-1205510",
"created_at": "2022-09-04T14:41:00.817744Z",
"structure_string": "Re1 Ni1 Pb2 O6\n1.0\n0.000000 4.016409 4.016409\n4.016409 0.000000 4.016409\n4.016409 4.016409 0.000000\nRe Ni Pb O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Re\n0.500000 0.500000 0.500000 Ni\n0.250000 0.250000 0.250000 Pb\n0.750000 0.750000 0.750000 Pb\n0.758794 0.241206 0.241206 O\n0.241206 0.758794 0.758794 O\n0.241206 0.758794 0.241206 O\n0.758794 0.241206 0.758794 O\n0.241206 0.241206 0.758794 O\n0.758794 0.758794 0.241206 O\n",
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"density_atomic": 0.07717136989130988,
"volume": 129.58173496316385,
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"formula_full": "Re1 Ni1 Pb2 O6",
"formula_reduced": "ReNi(PbO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "mp-1019322",
"created_at": "2022-09-04T14:41:01.158394Z",
"structure_string": "Te4 W2\n1.0\n1.776440 -3.076884 0.000000\n1.776440 3.076884 0.000000\n0.000000 0.000000 15.117308\nTe W\n4 2\ndirect\n0.333333 0.666667 0.870595 Te\n0.666667 0.333333 0.129405 Te\n0.666667 0.333333 0.370595 Te\n0.333333 0.666667 0.629405 Te\n0.333333 0.666667 0.250000 W\n0.666667 0.333333 0.750000 W\n",
"nsites": 6,
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"elements": [
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"density": 8.823015834196518,
"density_atomic": 0.03630656202141175,
"volume": 165.25938193931742,
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"formula_full": "Te4 W2",
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"updated_at": "2021-11-28T01:35:12.514000Z",
"spacegroup": 194
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{
"id": "mp-1341371",
"created_at": "2022-09-04T14:41:00.414935Z",
"structure_string": "Ca4 Co8 O16\n1.0\n5.133155 0.000000 0.000000\n0.000000 5.927387 0.000000\n0.000000 0.000000 11.047272\nCa Co O\n4 8 16\ndirect\n0.352781 0.000000 0.500000 Ca\n0.647219 0.500000 0.000000 Ca\n0.030247 0.000000 0.000000 Ca\n0.969753 0.500000 0.500000 Ca\n0.010413 0.500000 0.237929 Co\n0.010413 0.500000 0.762071 Co\n0.989587 0.000000 0.262071 Co\n0.989587 0.000000 0.737929 Co\n0.500000 0.250000 0.250000 Co\n0.500000 0.750000 0.750000 Co\n0.500000 0.750000 0.250000 Co\n0.500000 0.250000 0.750000 Co\n0.333625 0.500000 0.152338 O\n0.333625 0.500000 0.847662 O\n0.666375 0.000000 0.347662 O\n0.666375 0.000000 0.652338 O\n0.669909 0.500000 0.339287 O\n0.669909 0.500000 0.660713 O\n0.330091 0.000000 0.160713 O\n0.330091 0.000000 0.839287 O\n0.163764 0.251759 0.354429 O\n0.163764 0.748241 0.645571 O\n0.836236 0.751759 0.145571 O\n0.836236 0.248241 0.854429 O\n0.836236 0.248241 0.145571 O\n0.836236 0.751759 0.854429 O\n0.163764 0.748241 0.354429 O\n0.163764 0.251759 0.645571 O\n",
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"elements": [
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"formula_full": "Ca4 Co8 O16",
"formula_reduced": "Ca(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -196.16068195,
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"spacegroup": 59
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{
"id": "mp-13285",
"created_at": "2022-09-04T14:41:00.430553Z",
"structure_string": "Na2 Pd6 O8\n1.0\n5.757593 0.000000 0.000000\n0.000000 5.757593 0.000000\n0.000000 0.000000 5.757593\nNa Pd O\n2 6 8\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.750000 0.000000 0.500000 Pd\n0.000000 0.500000 0.250000 Pd\n0.000000 0.500000 0.750000 Pd\n0.250000 0.000000 0.500000 Pd\n0.500000 0.750000 0.000000 Pd\n0.500000 0.250000 0.000000 Pd\n0.750000 0.250000 0.250000 O\n0.250000 0.250000 0.750000 O\n0.250000 0.750000 0.250000 O\n0.750000 0.750000 0.750000 O\n0.250000 0.250000 0.250000 O\n0.750000 0.750000 0.250000 O\n0.750000 0.250000 0.750000 O\n0.250000 0.750000 0.750000 O\n",
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"volume": 190.86350065070943,
"volume_molar": 7.183792917905773,
"formula_full": "Na2 Pd6 O8",
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"spacegroup": 223
},
{
"id": "mp-28109",
"created_at": "2022-09-04T14:41:00.442809Z",
"structure_string": "Sb4 As4 O12\n1.0\n13.652463 0.000000 0.000000\n0.000000 4.658626 0.000000\n0.000000 4.103829 5.632095\nSb As O\n4 4 12\ndirect\n0.351957 0.664883 0.338189 Sb\n0.851957 0.335117 0.161811 Sb\n0.648043 0.335117 0.661811 Sb\n0.148043 0.664883 0.838189 Sb\n0.099180 0.782168 0.253951 As\n0.599180 0.217832 0.246049 As\n0.900820 0.217832 0.746049 As\n0.400820 0.782168 0.753951 As\n0.358556 0.148336 0.458913 O\n0.858556 0.851664 0.041087 O\n0.641444 0.851664 0.541087 O\n0.141444 0.148336 0.958913 O\n0.098687 0.485096 0.165980 O\n0.598687 0.514904 0.334020 O\n0.901313 0.514904 0.834020 O\n0.401313 0.485096 0.665980 O\n0.210538 0.639984 0.429437 O\n0.710538 0.360016 0.070563 O\n0.789462 0.360016 0.570563 O\n0.289462 0.639984 0.929437 O\n",
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"formula_full": "Sb4 As4 O12",
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{
"id": "mp-30011",
"created_at": "2022-09-04T14:41:00.488318Z",
"structure_string": "Sb4 Kr4 F28\n1.0\n10.722888 0.000000 0.000000\n0.000000 5.495409 0.000000\n0.000000 1.042124 11.163047\nSb Kr F\n4 4 28\ndirect\n0.988947 0.596620 0.729867 Sb\n0.488947 0.403380 0.770133 Sb\n0.011053 0.403380 0.270133 Sb\n0.511053 0.596620 0.229867 Sb\n0.229210 0.975201 0.529901 Kr\n0.729210 0.024799 0.970099 Kr\n0.770790 0.024799 0.470099 Kr\n0.270790 0.975201 0.029901 Kr\n0.870932 0.498598 0.616516 F\n0.370932 0.501402 0.883484 F\n0.129068 0.501402 0.383484 F\n0.629068 0.498598 0.116516 F\n0.098901 0.344527 0.690187 F\n0.598901 0.655473 0.809813 F\n0.901099 0.655473 0.309813 F\n0.401099 0.344527 0.190187 F\n0.126494 0.136412 0.979735 F\n0.626494 0.863588 0.520265 F\n0.873506 0.863588 0.020265 F\n0.373506 0.136412 0.479735 F\n0.440570 0.803244 0.079366 F\n0.940570 0.196756 0.420634 F\n0.559430 0.196756 0.920634 F\n0.059430 0.803244 0.579366 F\n0.583042 0.410672 0.363458 F\n0.083042 0.589328 0.136542 F\n0.416958 0.589328 0.636542 F\n0.916958 0.410672 0.863458 F\n0.612787 0.876253 0.247059 F\n0.112787 0.123747 0.252941 F\n0.387213 0.123747 0.752941 F\n0.887213 0.876253 0.747059 F\n0.380892 0.733850 0.316908 F\n0.880892 0.266150 0.183092 F\n0.619108 0.266150 0.683092 F\n0.119108 0.733850 0.816908 F\n",
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{
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"created_at": "2022-09-04T14:41:00.577316Z",
"structure_string": "Co4 As12\n1.0\n-4.135225 4.135225 4.135225\n4.135225 -4.135225 4.135225\n4.135225 4.135225 -4.135225\nCo As\n4 12\ndirect\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.493192 0.341207 0.151985 As\n0.341207 0.848015 0.189222 As\n0.189222 0.341207 0.848015 As\n0.810778 0.658793 0.151985 As\n0.341207 0.151985 0.493192 As\n0.848015 0.506808 0.658793 As\n0.151985 0.493192 0.341207 As\n0.151985 0.810778 0.658793 As\n0.658793 0.848015 0.506808 As\n0.506808 0.658793 0.848015 As\n0.658793 0.151985 0.810778 As\n0.848015 0.189222 0.341207 As\n",
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{
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"formula_full": "Ba18 Sc6 B18 O54",
"formula_reduced": "Ba3Sc(BO3)3",
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{
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"structure_string": "Cr1 Ir1\n1.0\n1.342666 -2.325565 0.000000\n1.342666 2.325565 0.000000\n0.000000 0.000000 4.223046\nCr Ir\n1 1\ndirect\n0.666667 0.333333 0.000000 Cr\n0.333333 0.666667 0.500000 Ir\n",
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{
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}