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{
"id": "mp-1218823",
"created_at": "2022-09-04T14:46:34.646060Z",
"structure_string": "Sr8 Ca1 Y3 Cu12 Pb8 O32\n1.0\n7.677156 0.000000 0.000000\n-0.070897 7.682236 0.000000\n-3.664982 -3.790627 15.940304\nSr Ca Y Cu Pb O\n8 1 3 12 8 32\ndirect\n0.107253 0.109683 0.218932 Sr\n0.608390 0.611099 0.221364 Sr\n0.391610 0.388901 0.778636 Sr\n0.892747 0.890317 0.781068 Sr\n0.609846 0.109168 0.220835 Sr\n0.109918 0.609125 0.220835 Sr\n0.890082 0.390875 0.779165 Sr\n0.390154 0.890832 0.779165 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.301919 0.301681 0.105288 Cu\n0.803466 0.803239 0.105264 Cu\n0.698081 0.698319 0.894712 Cu\n0.196534 0.196761 0.894736 Cu\n0.749990 0.250021 0.499999 Cu\n0.250010 0.749979 0.500001 Cu\n0.301827 0.803644 0.105753 Cu\n0.803074 0.302308 0.105696 Cu\n0.698173 0.196356 0.894247 Cu\n0.196926 0.697692 0.894304 Cu\n0.249945 0.250004 0.499978 Cu\n0.750055 0.749996 0.500022 Cu\n0.445936 0.947186 0.388403 Pb\n0.946028 0.446899 0.388443 Pb\n0.554064 0.052814 0.611597 Pb\n0.053972 0.553101 0.611557 Pb\n0.441535 0.451143 0.388633 Pb\n0.941999 0.951493 0.388654 Pb\n0.558465 0.548857 0.611367 Pb\n0.058001 0.048507 0.611346 Pb\n0.546556 0.794290 0.092161 O\n0.048008 0.304770 0.095534 O\n0.951992 0.695230 0.904466 O\n0.453444 0.205710 0.907839 O\n0.378588 0.372862 0.251723 O\n0.877200 0.871499 0.251794 O\n0.621412 0.627138 0.748277 O\n0.122800 0.128501 0.748206 O\n0.545552 0.297334 0.091429 O\n0.047195 0.790278 0.094732 O\n0.952805 0.209722 0.905268 O\n0.454448 0.702666 0.908571 O\n0.790446 0.047608 0.095416 O\n0.297497 0.545852 0.092191 O\n0.702503 0.454148 0.907809 O\n0.209554 0.952392 0.904584 O\n0.371553 0.876951 0.251390 O\n0.870091 0.378484 0.251434 O\n0.628447 0.123049 0.748610 O\n0.129909 0.621516 0.748566 O\n0.134322 0.209419 0.386867 O\n0.634325 0.709497 0.386996 O\n0.365675 0.290503 0.613004 O\n0.865678 0.790581 0.613133 O\n0.304251 0.047769 0.094968 O\n0.793712 0.546111 0.091518 O\n0.206288 0.453889 0.908482 O\n0.695749 0.952231 0.905032 O\n0.199276 0.640054 0.386070 O\n0.699265 0.140004 0.386068 O\n0.300735 0.859996 0.613932 O\n0.800724 0.359946 0.613930 O\n",
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"elements": [
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],
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"density_atomic": 0.06807620918533046,
"volume": 940.122852989164,
"volume_molar": 8.846175238114895,
"formula_full": "Sr8 Ca1 Y3 Cu12 Pb8 O32",
"formula_reduced": "Sr8CaY3Cu12(PbO4)8",
"formula_anonymous": "AB3C8D8E12F32",
"energy": -402.13482566,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.841000Z",
"spacegroup": 2
},
{
"id": "mp-863316",
"created_at": "2022-09-04T14:46:34.668836Z",
"structure_string": "Fe2 O6\n1.0\n1.428492 7.734757 0.000000\n-1.428492 7.734757 0.000000\n0.000000 2.148451 5.563319\nFe O\n2 6\ndirect\n0.187499 0.187499 0.718297 Fe\n0.812501 0.812501 0.281703 Fe\n0.678740 0.678740 0.923331 O\n0.325205 0.325205 0.485045 O\n0.321260 0.321260 0.076669 O\n0.981652 0.981652 0.110577 O\n0.018348 0.018348 0.889423 O\n0.674795 0.674795 0.514955 O\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Fe-O",
"density": 2.8052315225420443,
"density_atomic": 0.06507310675701573,
"volume": 122.93865159799667,
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"formula_full": "Fe2 O6",
"formula_reduced": "FeO3",
"formula_anonymous": "AB3",
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:28.401000Z",
"spacegroup": 12
},
{
"id": "mp-1214679",
"created_at": "2022-09-04T14:46:35.956472Z",
"structure_string": "Ba2 Ca1 Nb1 O6\n1.0\n0.000000 4.309722 4.309722\n4.309722 0.000000 4.309722\n4.309722 4.309722 0.000000\nBa Ca Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Nb\n0.766287 0.233713 0.233713 O\n0.233713 0.766287 0.766287 O\n0.233713 0.766287 0.233713 O\n0.766287 0.233713 0.766287 O\n0.233713 0.233713 0.766287 O\n0.766287 0.766287 0.233713 O\n",
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"density_atomic": 0.06246291301091663,
"volume": 160.09499906372125,
"volume_molar": 9.641146193337976,
"formula_full": "Ba2 Ca1 Nb1 O6",
"formula_reduced": "Ba2CaNbO6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:37:42.823000Z",
"spacegroup": 225
},
{
"id": "mp-1218525",
"created_at": "2022-09-04T14:46:34.657895Z",
"structure_string": "Sr3 La1 Ti2 Mn2 O12\n1.0\n9.187681 -2.778229 0.000000\n9.187681 2.778229 0.000000\n8.347583 0.000000 4.738133\nSr La Ti Mn O\n3 1 2 2 12\ndirect\n0.249353 0.249353 0.249353 Sr\n0.000000 0.000000 0.000000 Sr\n0.750647 0.750647 0.750647 Sr\n0.500000 0.500000 0.500000 La\n0.624695 0.624695 0.624695 Ti\n0.375305 0.375305 0.375305 Ti\n0.125148 0.125148 0.125148 Mn\n0.874852 0.874852 0.874852 Mn\n0.000000 0.500000 0.000000 O\n0.745639 0.254381 0.745639 O\n0.500000 0.000000 0.500000 O\n0.254361 0.745619 0.254361 O\n0.254361 0.254361 0.745619 O\n0.000000 0.000000 0.500000 O\n0.745639 0.745639 0.254381 O\n0.500000 0.500000 0.000000 O\n0.745619 0.254361 0.254361 O\n0.500000 0.000000 0.000000 O\n0.254381 0.745639 0.745639 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 20,
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"elements": [
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"La",
"Ti",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr-Ti",
"density": 5.4876304931599105,
"density_atomic": 0.08268349095052407,
"volume": 241.88625528604672,
"volume_molar": 7.283365386209336,
"formula_full": "Sr3 La1 Ti2 Mn2 O12",
"formula_reduced": "Sr3LaTi2Mn2O12",
"formula_anonymous": "AB2C2D3E12",
"energy": -166.23379727000005,
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"spacegroup": 166
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{
"id": "mp-1977",
"created_at": "2022-09-04T14:46:34.662058Z",
"structure_string": "Nd1 Sn3\n1.0\n4.783301 0.000000 0.000000\n0.000000 4.783301 0.000000\n0.000000 0.000000 4.783301\nNd Sn\n1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n",
"nsites": 4,
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"volume": 109.44177599842801,
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"formula_full": "Nd1 Sn3",
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"spacegroup": 221
},
{
"id": "mp-2327",
"created_at": "2022-09-04T14:46:35.278747Z",
"structure_string": "Ti2 Zn32\n1.0\n3.853634 -5.759427 0.000000\n3.853634 5.759427 0.000000\n0.000000 0.000000 11.673307\nTi Zn\n2 32\ndirect\n0.047104 0.952896 0.250000 Ti\n0.952896 0.047104 0.750000 Ti\n0.353377 0.982912 0.430752 Zn\n0.646623 0.017089 0.930752 Zn\n0.982911 0.353377 0.569248 Zn\n0.017088 0.646623 0.069248 Zn\n0.646623 0.017089 0.569248 Zn\n0.353377 0.982912 0.069248 Zn\n0.017088 0.646623 0.430752 Zn\n0.982911 0.353377 0.930752 Zn\n0.652727 0.758654 0.364968 Zn\n0.347273 0.241346 0.864968 Zn\n0.758654 0.652727 0.635032 Zn\n0.241346 0.347273 0.135032 Zn\n0.347273 0.241346 0.635032 Zn\n0.652727 0.758654 0.135032 Zn\n0.241346 0.347273 0.364968 Zn\n0.758654 0.652727 0.864968 Zn\n0.477212 0.192067 0.250000 Zn\n0.522788 0.807933 0.750000 Zn\n0.192067 0.477212 0.750000 Zn\n0.807933 0.522788 0.250000 Zn\n0.175974 0.824026 0.859131 Zn\n0.824026 0.175974 0.359131 Zn\n0.824026 0.175974 0.140869 Zn\n0.175974 0.824026 0.640869 Zn\n0.620674 0.379326 0.469238 Zn\n0.379326 0.620674 0.969238 Zn\n0.379326 0.620674 0.530762 Zn\n0.620674 0.379326 0.030762 Zn\n0.288759 0.711241 0.250000 Zn\n0.711241 0.288759 0.750000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 34,
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"elements": [
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"density": 7.014325195498221,
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"volume": 518.1716472407409,
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"formula_full": "Ti2 Zn32",
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{
"id": "mp-15797",
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"structure_string": "Li1 Er1 Se2\n1.0\n6.598934 -2.018256 0.000000\n6.598934 2.018256 0.000000\n5.981659 0.000000 3.440792\nLi Er Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Er\n0.249576 0.249576 0.249576 Se\n0.750424 0.750424 0.750424 Se\n",
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"formula_full": "Li1 Er1 Se2",
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{
"id": "mp-1097184",
"created_at": "2022-09-04T14:46:35.500861Z",
"structure_string": "Ta1 Mn2 V1\n1.0\n-5.072119 5.125395 7.408453\n5.072119 -5.125395 7.408453\n5.072119 5.125395 -7.408453\nTa Mn V\n1 2 1\ndirect\n0.500000 0.000000 0.500000 Ta\n0.726884 0.000000 0.726884 Mn\n0.273116 0.000000 0.273116 Mn\n0.000000 0.000000 0.000000 V\n",
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{
"id": "mp-27527",
"created_at": "2022-09-04T14:46:35.588219Z",
"structure_string": "Te4 Au2 I2\n1.0\n4.140200 0.000000 0.000000\n0.000000 4.825638 0.000000\n0.000000 0.000000 12.978549\nTe Au I\n4 2 2\ndirect\n0.500000 0.196675 0.580160 Te\n0.500000 0.803325 0.419840 Te\n0.500000 0.196675 0.919840 Te\n0.500000 0.803325 0.080160 Te\n0.000000 0.500000 0.500000 Au\n0.000000 0.500000 0.000000 Au\n0.000000 0.264976 0.250000 I\n0.000000 0.735024 0.750000 I\n",
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{
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},
{
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{
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}