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{
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{
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{
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"structure_string": "Pt1 O1\n1.0\n0.000000 2.312868 2.312868\n2.312868 0.000000 2.312868\n2.312868 2.312868 0.000000\nPt O\n1 1\ndirect\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:48:18.959493Z",
"structure_string": "Zn2 In1 Cu1 Te4\n1.0\n0.000000 0.000000 -6.246149\n6.246149 0.000000 0.000000\n3.123075 -6.216376 -3.123075\nZn In Cu Te\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Cu\n0.361910 0.894320 0.743770 Te\n0.638090 0.638090 0.256230 Te\n0.894320 0.361910 0.743770 Te\n0.105680 0.105680 0.256230 Te\n",
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{
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"structure_string": "Ba32 Ti8 P32\n1.0\n13.277304 0.000000 0.000000\n0.000000 13.277304 0.000000\n0.000000 0.000000 13.277304\nBa Ti P\n32 8 32\ndirect\n0.149280 0.149280 0.149280 Ba\n0.350720 0.649280 0.350720 Ba\n0.649280 0.350720 0.350720 Ba\n0.350720 0.350720 0.649280 Ba\n0.149280 0.850720 0.850720 Ba\n0.850720 0.850720 0.149280 Ba\n0.850720 0.149280 0.850720 Ba\n0.649280 0.649280 0.649280 Ba\n0.908783 0.863516 0.649090 Ba\n0.908783 0.136484 0.350910 Ba\n0.863516 0.649090 0.908783 Ba\n0.136484 0.649090 0.091217 Ba\n0.649090 0.908783 0.863516 Ba\n0.350910 0.091217 0.863516 Ba\n0.591217 0.850910 0.363516 Ba\n0.591217 0.149090 0.636484 Ba\n0.408783 0.850910 0.636484 Ba\n0.149090 0.636484 0.591217 Ba\n0.636484 0.408783 0.850910 Ba\n0.636484 0.591217 0.149090 Ba\n0.850910 0.363516 0.591217 Ba\n0.363516 0.591217 0.850910 Ba\n0.850910 0.636484 0.408783 Ba\n0.149090 0.363516 0.408783 Ba\n0.363516 0.408783 0.149090 Ba\n0.350910 0.908783 0.136484 Ba\n0.649090 0.091217 0.136484 Ba\n0.863516 0.350910 0.091217 Ba\n0.136484 0.350910 0.908783 Ba\n0.091217 0.136484 0.649090 Ba\n0.091217 0.863516 0.350910 Ba\n0.408783 0.149090 0.363516 Ba\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.750000 0.000000 0.500000 Ti\n0.500000 0.750000 0.000000 Ti\n0.500000 0.250000 0.000000 Ti\n0.000000 0.500000 0.250000 Ti\n0.000000 0.500000 0.750000 Ti\n0.250000 0.000000 0.500000 Ti\n0.895404 0.895404 0.895404 P\n0.604596 0.395404 0.604596 P\n0.395404 0.604596 0.604596 P\n0.604596 0.604596 0.395404 P\n0.895404 0.104596 0.104596 P\n0.104596 0.104596 0.895404 P\n0.104596 0.895404 0.104596 P\n0.395404 0.395404 0.395404 P\n0.649984 0.896343 0.610501 P\n0.649984 0.103657 0.389499 P\n0.896343 0.610501 0.649984 P\n0.103657 0.610501 0.350016 P\n0.610501 0.649984 0.896343 P\n0.389499 0.350016 0.896343 P\n0.850016 0.889499 0.396343 P\n0.850016 0.110501 0.603657 P\n0.149984 0.889499 0.603657 P\n0.110501 0.603657 0.850016 P\n0.603657 0.149984 0.889499 P\n0.603657 0.850016 0.110501 P\n0.889499 0.396343 0.850016 P\n0.396343 0.850016 0.889499 P\n0.889499 0.603657 0.149984 P\n0.110501 0.396343 0.149984 P\n0.396343 0.149984 0.110501 P\n0.389499 0.649984 0.103657 P\n0.610501 0.350016 0.103657 P\n0.896343 0.389499 0.350016 P\n0.103657 0.389499 0.649984 P\n0.350016 0.103657 0.610501 P\n0.350016 0.896343 0.389499 P\n0.149984 0.110501 0.396343 P\n",
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{
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"structure_string": "Ba2 Si46\n1.0\n10.273466 0.000000 0.000000\n0.000000 10.273466 0.000000\n0.000000 0.000000 10.273466\nBa Si\n2 46\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.750000 Si\n0.500000 0.250000 0.000000 Si\n0.750000 0.000000 0.500000 Si\n0.000000 0.500000 0.250000 Si\n0.500000 0.750000 0.000000 Si\n0.250000 0.000000 0.500000 Si\n0.684854 0.315146 0.684854 Si\n0.315146 0.684854 0.315146 Si\n0.684854 0.684854 0.315146 Si\n0.315146 0.315146 0.684854 Si\n0.315146 0.684854 0.684854 Si\n0.684854 0.315146 0.315146 Si\n0.315146 0.315146 0.315146 Si\n0.684854 0.684854 0.684854 Si\n0.184854 0.184854 0.815146 Si\n0.815146 0.815146 0.184854 Si\n0.184854 0.815146 0.184854 Si\n0.815146 0.184854 0.815146 Si\n0.815146 0.184854 0.184854 Si\n0.184854 0.815146 0.815146 Si\n0.815146 0.815146 0.815146 Si\n0.184854 0.184854 0.184854 Si\n0.616698 0.190265 0.500000 Si\n0.809735 0.500000 0.616698 Si\n0.500000 0.383302 0.809735 Si\n0.383302 0.809735 0.500000 Si\n0.190265 0.500000 0.383302 Si\n0.500000 0.616698 0.190265 Si\n0.616698 0.809735 0.500000 Si\n0.809735 0.500000 0.383302 Si\n0.383302 0.190265 0.500000 Si\n0.190265 0.500000 0.616698 Si\n0.500000 0.616698 0.809735 Si\n0.500000 0.383302 0.190265 Si\n0.116698 0.000000 0.690265 Si\n0.309735 0.116698 0.000000 Si\n0.000000 0.309735 0.883302 Si\n0.883302 0.000000 0.309735 Si\n0.690265 0.883302 0.000000 Si\n0.000000 0.690265 0.116698 Si\n0.116698 0.000000 0.309735 Si\n0.309735 0.883302 0.000000 Si\n0.883302 0.000000 0.690265 Si\n0.690265 0.116698 0.000000 Si\n0.000000 0.309735 0.116698 Si\n0.000000 0.690265 0.883302 Si\n",
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{
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"structure_string": "K4 Ce2 Si12 O30\n1.0\n4.418897 8.935736 0.000000\n-4.418897 8.935736 0.000000\n0.000000 8.066868 8.901839\nK Ce Si O\n4 2 12 30\ndirect\n0.902808 0.253955 0.498733 K\n0.746045 0.097192 0.001267 K\n0.097192 0.746045 0.501267 K\n0.253955 0.902808 0.998733 K\n0.167169 0.832831 0.750000 Ce\n0.832831 0.167169 0.250000 Ce\n0.253499 0.196612 0.122886 Si\n0.803388 0.746501 0.377114 Si\n0.563530 0.627538 0.225798 Si\n0.436470 0.372462 0.774202 Si\n0.426623 0.901286 0.355544 Si\n0.196612 0.253499 0.622886 Si\n0.627538 0.563530 0.725798 Si\n0.573377 0.098714 0.644456 Si\n0.372462 0.436470 0.274202 Si\n0.901286 0.426623 0.855544 Si\n0.746501 0.803388 0.877114 Si\n0.098714 0.573377 0.144456 Si\n0.627463 0.774857 0.055446 O\n0.278012 0.531329 0.156540 O\n0.721988 0.468671 0.843460 O\n0.606976 0.393024 0.750000 O\n0.468671 0.721988 0.343460 O\n0.593433 0.921759 0.801411 O\n0.393024 0.606976 0.250000 O\n0.605524 0.866654 0.360615 O\n0.272518 0.567004 0.743382 O\n0.394476 0.133346 0.639385 O\n0.432996 0.727482 0.756618 O\n0.406567 0.078241 0.198589 O\n0.078241 0.406567 0.698589 O\n0.876528 0.908153 0.795032 O\n0.225143 0.372537 0.444554 O\n0.774857 0.627463 0.555446 O\n0.531329 0.278012 0.656540 O\n0.866654 0.605524 0.860615 O\n0.242421 0.937975 0.498525 O\n0.567004 0.272518 0.243382 O\n0.123472 0.091847 0.204968 O\n0.062025 0.757579 0.001475 O\n0.091847 0.123472 0.704968 O\n0.908153 0.876528 0.295032 O\n0.937975 0.242421 0.998525 O\n0.921759 0.593433 0.301411 O\n0.727482 0.432996 0.256618 O\n0.757579 0.062025 0.501475 O\n0.133346 0.394476 0.139385 O\n0.372537 0.225143 0.944554 O\n",
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{
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{
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"formula_full": "Mg1 Al2 B28",
"formula_reduced": "Mg(AlB14)2",
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"updated_at": "2021-11-28T01:39:07.658000Z",
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},
{
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"created_at": "2022-09-04T14:48:18.110874Z",
"structure_string": "Al2 Zn1 S4\n1.0\n12.240389 -1.847844 0.000000\n12.240389 1.847844 0.000000\n11.961433 0.000000 3.188380\nAl Zn S\n2 1 4\ndirect\n0.762890 0.762890 0.762890 Al\n0.237110 0.237110 0.237110 Al\n0.000000 0.000000 0.000000 Zn\n0.878081 0.878081 0.878081 S\n0.121919 0.121919 0.121919 S\n0.297760 0.297760 0.297760 S\n0.702240 0.702240 0.702240 S\n",
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],
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"density_atomic": 0.048533034265688314,
"volume": 144.231658001833,
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"formula_full": "Al2 Zn1 S4",
"formula_reduced": "Al2ZnS4",
"formula_anonymous": "AB2C4",
"energy": -33.59601657,
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"updated_at": "2021-11-28T01:38:39.565000Z",
"spacegroup": 166
},
{
"id": "mp-1078724",
"created_at": "2022-09-04T14:48:15.351358Z",
"structure_string": "Li2 As2 Se4\n1.0\n2.773286 6.256998 0.000000\n-2.773286 6.256998 0.000000\n0.000000 2.193633 5.192219\nLi As Se\n2 2 4\ndirect\n0.738598 0.261282 0.497474 Li\n0.261282 0.738598 0.997474 Li\n0.563094 0.008741 0.163760 As\n0.008741 0.563094 0.663760 As\n0.516426 0.970064 0.762609 Se\n0.970064 0.516426 0.262609 Se\n0.749674 0.229280 0.010866 Se\n0.229280 0.749674 0.510866 Se\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.419295937247821,
"density_atomic": 0.044396252611156276,
"volume": 180.19538878805483,
"volume_molar": 13.564524944807399,
"formula_full": "Li2 As2 Se4",
"formula_reduced": "LiAsSe2",
"formula_anonymous": "ABC2",
"energy": -33.43721801,
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"updated_at": "2021-11-28T01:40:06.620000Z",
"spacegroup": 9
},
{
"id": "mp-754943",
"created_at": "2022-09-04T14:48:15.420856Z",
"structure_string": "Er2 Bi2 O6\n1.0\n5.353340 -2.999261 0.000000\n5.353340 2.999261 0.000000\n3.672974 0.000000 4.915595\nEr Bi O\n2 2 6\ndirect\n0.277327 0.277327 0.277327 Er\n0.777327 0.777327 0.777327 Er\n0.490973 0.490973 0.490973 Bi\n0.990973 0.990973 0.990973 Bi\n0.924258 0.141634 0.587401 O\n0.587401 0.924258 0.141634 O\n0.141634 0.587401 0.924258 O\n0.641634 0.424258 0.087401 O\n0.424258 0.087401 0.641634 O\n0.087401 0.641634 0.424258 O\n",
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"elements": [
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"O"
],
"chemical_system": "Bi-Er-O",
"density": 8.925716189586977,
"density_atomic": 0.06335119670684439,
"volume": 157.85021467352348,
"volume_molar": 9.505962117601758,
"formula_full": "Er2 Bi2 O6",
"formula_reduced": "ErBiO3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:38:51.343000Z",
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}
]
}