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{
"id": "mp-1189014",
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"structure_string": "Sr4 Br8 O4\n1.0\n0.000000 4.836223 0.000000\n0.000000 0.000000 8.311836\n11.689507 0.000000 0.000000\nSr Br O\n4 8 4\ndirect\n0.250000 0.113974 0.817422 Sr\n0.250000 0.386026 0.317422 Sr\n0.750000 0.886026 0.182578 Sr\n0.750000 0.613974 0.682578 Sr\n0.250000 0.371108 0.603513 Br\n0.250000 0.128892 0.103513 Br\n0.750000 0.628892 0.396487 Br\n0.750000 0.871108 0.896487 Br\n0.250000 0.641899 0.111715 Br\n0.250000 0.858101 0.611715 Br\n0.750000 0.358101 0.888285 Br\n0.750000 0.141899 0.388285 Br\n0.250000 0.615122 0.742261 O\n0.250000 0.884878 0.242261 O\n0.750000 0.384878 0.257739 O\n0.750000 0.115122 0.757739 O\n",
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{
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"structure_string": "Er2 Ga4 Ni2\n1.0\n2.048219 -5.001628 0.000000\n2.048219 5.001628 0.000000\n0.000000 0.000000 6.662919\nEr Ga Ni\n2 4 2\ndirect\n0.571120 0.428880 0.250000 Er\n0.428880 0.571120 0.750000 Er\n0.857227 0.142773 0.054467 Ga\n0.142773 0.857227 0.945533 Ga\n0.142773 0.857227 0.554467 Ga\n0.857227 0.142773 0.445533 Ga\n0.286224 0.713776 0.250000 Ni\n0.713776 0.286224 0.750000 Ni\n",
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"volume": 136.51560792651034,
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"formula_full": "Er2 Ga4 Ni2",
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"spacegroup": 63
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{
"id": "mp-865864",
"created_at": "2022-09-04T14:48:20.665532Z",
"structure_string": "Tm1 Al8 Cu4\n1.0\n-4.393735 4.393735 2.559922\n4.393735 -4.393735 2.559922\n4.393735 4.393735 -2.559921\nTm Al Cu\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Tm\n0.718047 0.500000 0.218047 Al\n0.500000 0.281953 0.781953 Al\n0.000000 0.652383 0.652383 Al\n0.347617 0.000000 0.347617 Al\n0.000000 0.347617 0.347617 Al\n0.652383 0.000000 0.652383 Al\n0.500000 0.718047 0.218047 Al\n0.281953 0.500000 0.781953 Al\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n",
"nsites": 13,
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"density": 5.367542290636567,
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"volume": 197.67622711124196,
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"formula_full": "Tm1 Al8 Cu4",
"formula_reduced": "Tm(Al2Cu)4",
"formula_anonymous": "AB4C8",
"energy": -54.6758921,
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{
"id": "mp-4907",
"created_at": "2022-09-04T14:48:28.541079Z",
"structure_string": "Na12 Sn4 S14\n1.0\n5.409057 4.785328 0.000000\n-5.409057 4.785328 0.000000\n0.000000 3.979887 14.814950\nNa Sn S\n12 4 14\ndirect\n0.951342 0.238832 0.427328 Na\n0.761168 0.048658 0.072672 Na\n0.048658 0.761168 0.572672 Na\n0.238832 0.951342 0.927328 Na\n0.503719 0.961861 0.636421 Na\n0.038139 0.496281 0.863579 Na\n0.431590 0.568410 0.250000 Na\n0.568410 0.431590 0.750000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.496281 0.038139 0.363579 Na\n0.961861 0.503719 0.136421 Na\n0.248264 0.070529 0.137376 Sn\n0.929471 0.751736 0.362624 Sn\n0.751736 0.929471 0.862624 Sn\n0.070529 0.248264 0.637376 Sn\n0.770947 0.311311 0.603644 S\n0.229053 0.688689 0.396356 S\n0.857036 0.733610 0.983117 S\n0.266390 0.142964 0.516883 S\n0.142964 0.266390 0.016883 S\n0.733610 0.857036 0.483117 S\n0.759873 0.488352 0.318771 S\n0.511648 0.240127 0.181229 S\n0.240127 0.511648 0.681229 S\n0.488352 0.759873 0.818771 S\n0.953904 0.046096 0.250000 S\n0.046096 0.953904 0.750000 S\n0.311311 0.770947 0.103644 S\n0.688689 0.229053 0.896356 S\n",
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"volume": 766.9436476508807,
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"formula_full": "Na12 Sn4 S14",
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"updated_at": "2021-11-28T01:39:23.428000Z",
"spacegroup": 15
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{
"id": "mp-1079697",
"created_at": "2022-09-04T14:48:16.732838Z",
"structure_string": "Sm2 P2 Ru4 C2\n1.0\n1.932070 -5.505300 0.000000\n1.932070 5.505300 0.000000\n0.000000 0.000000 7.134579\nSm P Ru C\n2 2 4 2\ndirect\n0.953792 0.046208 0.250000 Sm\n0.046208 0.953792 0.750000 Sm\n0.229900 0.770100 0.250000 P\n0.770100 0.229900 0.750000 P\n0.333539 0.666461 0.945735 Ru\n0.666461 0.333539 0.054265 Ru\n0.333539 0.666461 0.554265 Ru\n0.666461 0.333539 0.445735 Ru\n0.500000 0.500000 0.500000 C\n0.500000 0.500000 0.000000 C\n",
"nsites": 10,
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"elements": [
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"Ru",
"C"
],
"chemical_system": "C-P-Ru-Sm",
"density": 8.653789453505588,
"density_atomic": 0.06588670759765998,
"volume": 151.7756822979444,
"volume_molar": 9.140145227432615,
"formula_full": "Sm2 P2 Ru4 C2",
"formula_reduced": "SmPRu2C",
"formula_anonymous": "ABCD2",
"energy": -82.42699863,
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"updated_at": "2021-11-28T01:38:47.756000Z",
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{
"id": "mp-697135",
"created_at": "2022-09-04T14:48:20.039497Z",
"structure_string": "H16 S8\n1.0\n-4.505948 4.505948 6.123301\n4.505948 -4.505948 6.123301\n4.505948 4.505948 -6.123301\nH S\n16 8\ndirect\n0.126192 0.831213 0.859650 H\n0.626192 0.766542 0.294979 H\n0.778436 0.983458 0.359650 H\n0.278436 0.918787 0.794979 H\n0.971564 0.266542 0.140350 H\n0.471564 0.331213 0.705021 H\n0.623808 0.418787 0.640350 H\n0.123808 0.483458 0.205021 H\n0.168787 0.028436 0.294979 H\n0.233458 0.528436 0.859650 H\n0.016542 0.376192 0.794979 H\n0.081213 0.876192 0.359650 H\n0.733458 0.873808 0.705021 H\n0.668787 0.373808 0.140350 H\n0.581213 0.221564 0.205021 H\n0.516542 0.721564 0.640350 H\n0.125000 0.849057 0.224057 S\n0.625000 0.400943 0.275943 S\n0.125000 0.349057 0.724057 S\n0.625000 0.900943 0.775943 S\n0.150943 0.375000 0.275943 S\n0.599057 0.875000 0.224057 S\n0.650943 0.375000 0.775943 S\n0.099057 0.875000 0.724057 S\n",
"nsites": 24,
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"elements": [
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"updated_at": "2021-11-28T01:39:13.917000Z",
"spacegroup": 142
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{
"id": "mp-579518",
"created_at": "2022-09-04T14:48:28.570100Z",
"structure_string": "Dy5 Sn11\n1.0\n-2.194457 2.235459 21.458008\n2.194457 -2.235459 21.458008\n2.194457 2.235459 -21.458008\nDy Sn\n5 11\ndirect\n0.307584 0.807584 0.500000 Dy\n0.616952 0.616952 0.000000 Dy\n0.000000 0.000000 0.000000 Dy\n0.692416 0.192416 0.500000 Dy\n0.383048 0.383048 0.000000 Dy\n0.939965 0.439965 0.500000 Sn\n0.131448 0.131448 0.000000 Sn\n0.249608 0.249608 0.000000 Sn\n0.060035 0.560035 0.500000 Sn\n0.820154 0.320154 0.500000 Sn\n0.750392 0.750392 0.000000 Sn\n0.559234 0.059234 0.500000 Sn\n0.440766 0.940766 0.500000 Sn\n0.868552 0.868552 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.179846 0.679846 0.500000 Sn\n",
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"density": 8.354018551429725,
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"volume": 421.0592170120866,
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{
"id": "mp-570443",
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"structure_string": "Tl6 C3 N6\n1.0\n5.400738 0.000000 0.000000\n-2.655369 6.572264 0.000000\n-1.353647 -2.059370 9.752361\nTl C N\n6 3 6\ndirect\n0.825358 0.202035 0.952360 Tl\n0.876406 0.063778 0.325880 Tl\n0.123594 0.936222 0.674120 Tl\n0.590525 0.468465 0.315357 Tl\n0.174642 0.797965 0.047640 Tl\n0.409475 0.531535 0.684643 Tl\n0.771529 0.229447 0.642275 C\n0.228471 0.770553 0.357725 C\n0.500000 0.500000 0.000000 C\n0.597857 0.247302 0.706025 N\n0.713007 0.504235 0.067302 N\n0.402143 0.752698 0.293975 N\n0.286993 0.495765 0.932698 N\n0.953864 0.211704 0.584921 N\n0.046136 0.788296 0.415079 N\n",
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{
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}