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{
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{
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},
{
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"created_at": "2022-09-04T14:39:20.596286Z",
"structure_string": "Ba2 Pr4 S8\n1.0\n-4.452385 4.452385 4.447828\n4.452385 -4.452385 4.447828\n4.452385 4.452385 -4.447828\nBa Pr S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ba\n0.750000 0.250000 0.500000 Ba\n0.625000 0.998362 0.873362 Pr\n0.001638 0.875000 0.626638 Pr\n0.125000 0.751638 0.126638 Pr\n0.248362 0.375000 0.373362 Pr\n0.891655 0.981350 0.245979 S\n0.514628 0.768650 0.410305 S\n0.895676 0.485372 0.254021 S\n0.231350 0.641655 0.745979 S\n0.735372 0.645676 0.754021 S\n0.354324 0.108345 0.089695 S\n0.018650 0.264628 0.910305 S\n0.358345 0.104324 0.589695 S\n",
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{
"id": "mp-1228230",
"created_at": "2022-09-04T14:39:17.730651Z",
"structure_string": "Ba2 La6 Mn8 O20\n1.0\n2.823606 8.727587 0.000000\n-2.823606 8.727587 0.000000\n0.000000 3.812207 10.925664\nBa La Mn O\n2 6 8 20\ndirect\n0.612678 0.619966 0.188895 Ba\n0.619966 0.612678 0.688895 Ba\n0.377424 0.400916 0.318124 La\n0.400916 0.377424 0.818124 La\n0.880339 0.904045 0.044099 La\n0.091358 0.135248 0.453822 La\n0.135248 0.091358 0.953822 La\n0.904045 0.880339 0.544099 La\n0.502297 0.498179 0.001890 Mn\n0.498179 0.502297 0.501890 Mn\n0.996502 0.996730 0.252515 Mn\n0.996730 0.996502 0.752515 Mn\n0.714336 0.786995 0.347560 Mn\n0.213563 0.291855 0.150535 Mn\n0.291855 0.213563 0.650535 Mn\n0.786995 0.714336 0.847560 Mn\n0.143002 0.136231 0.135642 O\n0.883740 0.838968 0.359841 O\n0.838968 0.883740 0.859841 O\n0.136231 0.143002 0.635642 O\n0.409172 0.319109 0.028493 O\n0.693573 0.574146 0.445192 O\n0.574146 0.693573 0.945192 O\n0.319109 0.409172 0.528493 O\n0.862147 0.669493 0.172470 O\n0.331344 0.167711 0.327642 O\n0.167711 0.331344 0.827642 O\n0.669493 0.862147 0.672470 O\n0.224773 0.745392 0.636298 O\n0.241318 0.756922 0.874135 O\n0.756922 0.241318 0.374135 O\n0.745392 0.224773 0.136298 O\n0.224997 0.730895 0.142039 O\n0.243560 0.781075 0.370810 O\n0.781075 0.243560 0.870810 O\n0.730895 0.224997 0.642039 O\n",
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"formula_full": "Ba2 La6 Mn8 O20",
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"spacegroup": 9
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{
"id": "mp-1208982",
"created_at": "2022-09-04T14:39:48.432816Z",
"structure_string": "Se4 O8 F8\n1.0\n5.831685 0.000000 0.000000\n0.000000 5.831685 0.000000\n0.000000 0.000000 11.811268\nSe O F\n4 8 8\ndirect\n0.093495 0.093495 0.000000 Se\n0.906505 0.906505 0.500000 Se\n0.406505 0.593495 0.250000 Se\n0.593495 0.406505 0.750000 Se\n0.330475 0.030481 0.061882 O\n0.669525 0.969519 0.561882 O\n0.469519 0.830475 0.311882 O\n0.169525 0.530481 0.188118 O\n0.530481 0.169525 0.811882 O\n0.830475 0.469519 0.688118 O\n0.030481 0.330475 0.938118 O\n0.969519 0.669525 0.438118 O\n0.970235 0.128143 0.405352 F\n0.029765 0.871857 0.905352 F\n0.371857 0.470235 0.655352 F\n0.529765 0.628143 0.844648 F\n0.628143 0.529765 0.155352 F\n0.470235 0.371857 0.344648 F\n0.128143 0.970235 0.594648 F\n0.871857 0.029765 0.094648 F\n",
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{
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"structure_string": "Ta3 Ge6\n1.0\n2.504620 -4.338129 0.000000\n2.504620 4.338129 0.000000\n0.000000 0.000000 6.807668\nTa Ge\n3 6\ndirect\n0.500000 0.000000 0.500000 Ta\n0.500000 0.500000 0.833333 Ta\n0.000000 0.500000 0.166667 Ta\n0.164277 0.328553 0.500000 Ge\n0.835723 0.164277 0.833333 Ge\n0.328553 0.164277 0.166667 Ge\n0.671447 0.835723 0.166667 Ge\n0.164277 0.835723 0.833333 Ge\n0.835723 0.671447 0.500000 Ge\n",
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{
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"structure_string": "Ba12 Na4 As4 Ru4 O34\n1.0\n2.970557 -5.145156 0.000000\n2.970557 5.145156 0.000000\n0.000000 0.000000 30.134609\nBa Na As Ru O\n12 4 4 4 34\ndirect\n0.333333 0.666667 0.592330 Ba\n0.666667 0.333333 0.407670 Ba\n0.666667 0.333333 0.680604 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.819396 Ba\n0.666667 0.333333 0.092330 Ba\n0.333333 0.666667 0.907670 Ba\n0.000000 0.000000 0.250000 Ba\n0.333333 0.666667 0.319396 Ba\n0.333333 0.666667 0.180604 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.376379 Na\n0.000000 0.000000 0.876379 Na\n0.000000 0.000000 0.123621 Na\n0.000000 0.000000 0.623621 Na\n0.333333 0.666667 0.051712 As\n0.666667 0.333333 0.948288 As\n0.666667 0.333333 0.551712 As\n0.333333 0.666667 0.448288 As\n0.333333 0.666667 0.703702 Ru\n0.666667 0.333333 0.296298 Ru\n0.333333 0.666667 0.796298 Ru\n0.666667 0.333333 0.203702 Ru\n0.353773 0.176886 0.169987 O\n0.028019 0.514009 0.750000 O\n0.646639 0.823320 0.427446 O\n0.333333 0.666667 0.995013 O\n0.646227 0.823114 0.830013 O\n0.176886 0.823114 0.830013 O\n0.485991 0.514009 0.750000 O\n0.666667 0.333333 0.004987 O\n0.176680 0.823320 0.427446 O\n0.646639 0.823320 0.072554 O\n0.176886 0.353773 0.830013 O\n0.514009 0.028019 0.250000 O\n0.176680 0.353361 0.427446 O\n0.514009 0.485991 0.250000 O\n0.823320 0.646639 0.927446 O\n0.971981 0.485991 0.250000 O\n0.823320 0.176680 0.927446 O\n0.353361 0.176680 0.572554 O\n0.176680 0.823320 0.072554 O\n0.353361 0.176680 0.927446 O\n0.823320 0.176680 0.572554 O\n0.823320 0.646639 0.572554 O\n0.823114 0.646227 0.169987 O\n0.823114 0.646227 0.330013 O\n0.176886 0.353773 0.669987 O\n0.823114 0.176886 0.169987 O\n0.485991 0.971981 0.750000 O\n0.176886 0.823114 0.669987 O\n0.646227 0.823114 0.669987 O\n0.666667 0.333333 0.495013 O\n0.823114 0.176886 0.330013 O\n0.333333 0.666667 0.504987 O\n0.353773 0.176886 0.330013 O\n0.176680 0.353361 0.072554 O\n",
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{
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{
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"structure_string": "V2 Si14 N20\n1.0\n6.741152 0.000000 0.006172\n0.000000 6.901825 0.000000\n-2.593892 0.000000 9.367163\nV Si N\n2 14 20\ndirect\n0.996669 0.917715 0.701704 V\n0.996669 0.082285 0.201704 V\n0.538753 0.979116 0.821752 Si\n0.538753 0.020884 0.321752 Si\n0.349982 0.022178 0.018014 Si\n0.349982 0.977822 0.518014 Si\n0.112282 0.398500 0.072363 Si\n0.112282 0.601500 0.572363 Si\n0.659763 0.360273 0.990344 Si\n0.659763 0.639727 0.490344 Si\n0.843483 0.618562 0.810185 Si\n0.843483 0.381438 0.310185 Si\n0.297267 0.618163 0.880744 Si\n0.297267 0.381837 0.380744 Si\n0.484553 0.367346 0.685322 Si\n0.484553 0.632654 0.185322 Si\n0.743372 0.842865 0.814068 N\n0.743372 0.157135 0.314068 N\n0.555829 0.132893 0.968576 N\n0.555829 0.867107 0.468576 N\n0.307432 0.870764 0.860518 N\n0.307432 0.129236 0.360518 N\n0.156217 0.160725 0.042191 N\n0.156217 0.839275 0.542191 N\n0.287889 0.503529 0.722010 N\n0.287889 0.496471 0.222010 N\n0.445993 0.120899 0.668741 N\n0.445993 0.879101 0.168741 N\n0.885781 0.369840 0.132321 N\n0.885781 0.630160 0.632321 N\n0.077014 0.568263 0.934531 N\n0.077014 0.431737 0.434531 N\n0.700409 0.414993 0.824464 N\n0.700409 0.585007 0.324464 N\n0.499611 0.541034 0.021452 N\n0.499611 0.458966 0.521452 N\n",
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],
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"formula_full": "V2 Si14 N20",
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"updated_at": "2021-11-28T01:34:24.841000Z",
"spacegroup": 7
},
{
"id": "mp-1094981",
"created_at": "2022-09-04T14:39:23.937483Z",
"structure_string": "Mg2 Bi4\n1.0\n1.789610 -8.406403 0.000000\n1.789610 8.406403 0.000000\n0.000000 0.000000 5.890664\nMg Bi\n2 4\ndirect\n0.885798 0.114202 0.250000 Mg\n0.114202 0.885798 0.750000 Mg\n0.545027 0.454973 0.250000 Bi\n0.232346 0.767654 0.250000 Bi\n0.767654 0.232346 0.750000 Bi\n0.454973 0.545027 0.750000 Bi\n",
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"elements": [
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],
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"density": 8.287043128533128,
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"volume": 177.2404529167925,
"volume_molar": 17.789449263851285,
"formula_full": "Mg2 Bi4",
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"energy": -18.84848534,
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"updated_at": "2021-11-28T01:34:24.840000Z",
"spacegroup": 63
}
]
}