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{
"id": "mp-728313",
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"updated_at": "2021-11-28T01:36:05.425000Z",
"spacegroup": 62
},
{
"id": "mp-3451",
"created_at": "2022-09-04T14:42:57.661129Z",
"structure_string": "Ba2 V2 S6\n1.0\n3.416535 -5.828807 0.000000\n3.416535 5.828807 0.000000\n0.000000 0.000000 5.656075\nBa V S\n2 2 6\ndirect\n0.336452 0.663548 0.748656 Ba\n0.663548 0.336452 0.248656 Ba\n0.024474 0.975526 0.486058 V\n0.975526 0.024474 0.986058 V\n0.319786 0.159901 0.757796 S\n0.680214 0.840099 0.257796 S\n0.840099 0.680214 0.757796 S\n0.159901 0.319786 0.257796 S\n0.170907 0.829093 0.240794 S\n0.829093 0.170907 0.740795 S\n",
"nsites": 10,
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"density_atomic": 0.044390424193586575,
"volume": 225.27381032427206,
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"formula_full": "Ba2 V2 S6",
"formula_reduced": "BaVS3",
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"energy": -63.52549342,
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{
"id": "mp-12657",
"created_at": "2022-09-04T14:42:51.500647Z",
"structure_string": "Hf4 Al8\n1.0\n2.624055 -4.544996 0.000000\n2.624055 4.544996 0.000000\n0.000000 0.000000 8.727153\nHf Al\n4 8\ndirect\n0.333333 0.666667 0.436319 Hf\n0.666667 0.333333 0.936319 Hf\n0.666667 0.333333 0.563681 Hf\n0.333333 0.666667 0.063681 Hf\n0.170569 0.341139 0.750000 Al\n0.829431 0.170569 0.250000 Al\n0.341139 0.170569 0.250000 Al\n0.658861 0.829431 0.750000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.829431 0.658861 0.250000 Al\n0.170569 0.829431 0.750000 Al\n",
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"formula_full": "Hf4 Al8",
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{
"id": "mp-1196809",
"created_at": "2022-09-04T14:42:51.506032Z",
"structure_string": "Pr3 Mn18 Sn18\n1.0\n-2.756900 4.580247 14.292551\n2.756900 -4.580247 14.292551\n2.756900 4.580247 -14.292551\nPr Mn Sn\n3 18 18\ndirect\n0.169126 0.669126 0.500000 Pr\n0.830874 0.330874 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.751224 0.500000 0.251224 Mn\n0.248776 0.500000 0.748776 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.083561 0.833552 0.250009 Mn\n0.416457 0.166448 0.250009 Mn\n0.583543 0.833552 0.749991 Mn\n0.916439 0.166448 0.749991 Mn\n0.834567 0.333380 0.001090 Mn\n0.667711 0.666620 0.501187 Mn\n0.332289 0.833476 0.998910 Mn\n0.165433 0.166524 0.498813 Mn\n0.165433 0.666620 0.998910 Mn\n0.332289 0.333380 0.498813 Mn\n0.667711 0.166524 0.001090 Mn\n0.834567 0.833476 0.501187 Mn\n0.056282 0.556282 0.500000 Sn\n0.943718 0.443718 0.500000 Sn\n0.555429 0.555429 0.000000 Sn\n0.444571 0.444571 0.000000 Sn\n0.112191 0.112191 0.000000 Sn\n0.887809 0.887809 0.000000 Sn\n0.609977 0.109977 0.500000 Sn\n0.390023 0.890023 0.500000 Sn\n0.224475 0.224475 0.000000 Sn\n0.775525 0.775525 0.000000 Sn\n0.719019 0.219019 0.500000 Sn\n0.280981 0.780981 0.500000 Sn\n0.664648 0.000000 0.664648 Sn\n0.335352 0.000000 0.335352 Sn\n0.830443 0.666125 0.164318 Sn\n0.498193 0.333875 0.164318 Sn\n0.501807 0.666125 0.835682 Sn\n0.169557 0.333875 0.835682 Sn\n",
"nsites": 39,
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"elements": [
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],
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"density": 8.162073771189183,
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"volume": 721.9043424630536,
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"formula_full": "Pr3 Mn18 Sn18",
"formula_reduced": "Pr(MnSn)6",
"formula_anonymous": "AB6C6",
"energy": -255.95287648,
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{
"id": "mp-698479",
"created_at": "2022-09-04T14:42:57.663778Z",
"structure_string": "Rb4 Te4 H4 O4 F16\n1.0\n2.491719 8.053878 0.000000\n-2.491719 8.053878 0.000000\n0.000000 1.056898 14.035873\nRb Te H O F\n4 4 4 4 16\ndirect\n0.168106 0.359555 0.486970 Rb\n0.359555 0.168106 0.986970 Rb\n0.475509 0.640195 0.250467 Rb\n0.640195 0.475509 0.750467 Rb\n0.980666 0.022677 0.503423 Te\n0.022677 0.980666 0.003423 Te\n0.802271 0.836239 0.245570 Te\n0.836239 0.802271 0.745570 Te\n0.105131 0.350039 0.245684 H\n0.350039 0.105131 0.745684 H\n0.721491 0.465407 0.993509 H\n0.465407 0.721491 0.493509 H\n0.911719 0.527407 0.272512 O\n0.527407 0.911719 0.772512 O\n0.284152 0.918436 0.469621 O\n0.918436 0.284152 0.969621 O\n0.424795 0.034618 0.215869 F\n0.034618 0.424795 0.715869 F\n0.691148 0.913492 0.386255 F\n0.913492 0.691148 0.886255 F\n0.939032 0.692001 0.109185 F\n0.692001 0.939032 0.609185 F\n0.200333 0.560455 0.277401 F\n0.560455 0.200333 0.777401 F\n0.919490 0.103391 0.142081 F\n0.103391 0.919490 0.642081 F\n0.272167 0.611719 0.488959 F\n0.611719 0.272167 0.988959 F\n0.911817 0.108338 0.360730 F\n0.108338 0.911817 0.860730 F\n0.405617 0.774587 0.032764 F\n0.774587 0.405617 0.532764 F\n",
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],
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"formula_full": "Rb4 Te4 H4 O4 F16",
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"spacegroup": 9
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{
"id": "mp-1191973",
"created_at": "2022-09-04T14:42:53.231682Z",
"structure_string": "Ba8 Fe4 Se12\n1.0\n4.454208 0.000000 0.000000\n0.000000 12.686451 0.000000\n0.000000 0.000000 12.974471\nBa Fe Se\n8 4 12\ndirect\n0.250000 0.324177 0.981023 Ba\n0.250000 0.824177 0.518977 Ba\n0.750000 0.675823 0.018977 Ba\n0.750000 0.175823 0.481023 Ba\n0.250000 0.988362 0.175071 Ba\n0.250000 0.488362 0.324929 Ba\n0.750000 0.011638 0.824929 Ba\n0.750000 0.511638 0.675071 Ba\n0.250000 0.245319 0.698756 Fe\n0.250000 0.745319 0.801244 Fe\n0.750000 0.754681 0.301244 Fe\n0.750000 0.254681 0.198756 Fe\n0.250000 0.366326 0.553914 Se\n0.250000 0.866326 0.946086 Se\n0.750000 0.633674 0.446086 Se\n0.750000 0.133674 0.053914 Se\n0.250000 0.062358 0.640592 Se\n0.250000 0.562358 0.859408 Se\n0.750000 0.937642 0.359408 Se\n0.750000 0.437642 0.140592 Se\n0.250000 0.724510 0.211444 Se\n0.250000 0.224510 0.288556 Se\n0.750000 0.275490 0.788556 Se\n0.750000 0.775490 0.711444 Se\n",
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{
"id": "mp-542515",
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"structure_string": "Gd4 Te8 O22\n1.0\n2.612344 6.304854 0.000000\n-2.612344 6.304854 0.000000\n0.000000 4.287041 15.862226\nGd Te O\n4 8 22\ndirect\n0.630144 0.131661 0.037584 Gd\n0.868339 0.369856 0.462416 Gd\n0.369856 0.868339 0.962416 Gd\n0.131661 0.630144 0.537584 Gd\n0.588711 0.152403 0.374297 Te\n0.847597 0.411289 0.125703 Te\n0.411289 0.847597 0.625703 Te\n0.152403 0.588711 0.874297 Te\n0.156109 0.602471 0.199178 Te\n0.397529 0.843891 0.300822 Te\n0.843891 0.397529 0.800822 Te\n0.602471 0.156109 0.699178 Te\n0.683656 0.812371 0.371834 O\n0.187629 0.316344 0.128166 O\n0.316344 0.187629 0.628166 O\n0.812371 0.683656 0.871834 O\n0.249737 0.334763 0.446668 O\n0.665237 0.750263 0.053332 O\n0.750263 0.665237 0.553332 O\n0.334763 0.249737 0.946668 O\n0.819047 0.040402 0.454389 O\n0.959598 0.180953 0.045611 O\n0.180953 0.959598 0.545611 O\n0.040402 0.819047 0.954389 O\n0.443022 0.606606 0.401882 O\n0.393394 0.556978 0.098118 O\n0.556978 0.393394 0.598118 O\n0.606606 0.443022 0.901882 O\n0.092745 0.204012 0.331561 O\n0.795988 0.907255 0.168439 O\n0.907255 0.795988 0.668439 O\n0.204012 0.092745 0.831561 O\n0.145879 0.854121 0.250000 O\n0.854121 0.145879 0.750000 O\n",
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{
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"structure_string": "K12 Na8 In4 O16\n1.0\n9.815556 0.000000 0.000000\n0.000000 7.352064 0.000000\n0.000000 7.200202 10.278716\nK Na In O\n12 8 4 16\ndirect\n0.993045 0.781681 0.481964 K\n0.662158 0.070946 0.602299 K\n0.254728 0.441253 0.662448 K\n0.162158 0.929054 0.897701 K\n0.337842 0.929054 0.397701 K\n0.506955 0.781681 0.981964 K\n0.837842 0.070946 0.102299 K\n0.006955 0.218319 0.518036 K\n0.493045 0.218319 0.018036 K\n0.754728 0.558747 0.837552 K\n0.745272 0.558747 0.337552 K\n0.245272 0.441253 0.162448 K\n0.834678 0.748304 0.007542 Na\n0.067614 0.684850 0.774774 Na\n0.932386 0.315150 0.225226 Na\n0.432386 0.684850 0.274774 Na\n0.567614 0.315150 0.725226 Na\n0.665322 0.748304 0.507542 Na\n0.165322 0.251696 0.992458 Na\n0.334678 0.251696 0.492458 Na\n0.366460 0.794709 0.729143 In\n0.133540 0.794709 0.229143 In\n0.633540 0.205291 0.270857 In\n0.866460 0.205291 0.770857 In\n0.475652 0.339846 0.317635 O\n0.918164 0.908540 0.790108 O\n0.705539 0.104737 0.908222 O\n0.024348 0.339846 0.817635 O\n0.712640 0.430338 0.082790 O\n0.212640 0.569662 0.417210 O\n0.794461 0.104737 0.408222 O\n0.205539 0.895263 0.591778 O\n0.975652 0.660154 0.182365 O\n0.418164 0.091460 0.709892 O\n0.524348 0.660154 0.682365 O\n0.581836 0.908540 0.290108 O\n0.081836 0.091460 0.209892 O\n0.787360 0.430338 0.582790 O\n0.287360 0.569662 0.917210 O\n0.294461 0.895263 0.091778 O\n",
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"formula_full": "K12 Na8 In4 O16",
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