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{
"id": "mp-1204068",
"created_at": "2022-09-04T14:39:17.132069Z",
"structure_string": "Yb12 In4 S24\n1.0\n3.877995 0.000000 0.000000\n0.000000 14.380869 0.000000\n0.000000 0.000000 16.138457\nYb In S\n12 4 24\ndirect\n0.253169 0.993588 0.782225 Yb\n0.253169 0.006412 0.217775 Yb\n0.746831 0.506412 0.282225 Yb\n0.746831 0.493588 0.717775 Yb\n0.235215 0.233846 0.621270 Yb\n0.235215 0.766154 0.378730 Yb\n0.764785 0.266154 0.121270 Yb\n0.764785 0.733846 0.878730 Yb\n0.754701 0.324209 0.872326 Yb\n0.754701 0.675791 0.127674 Yb\n0.245299 0.175791 0.372326 Yb\n0.245299 0.824209 0.627674 Yb\n0.754393 0.000000 0.500000 In\n0.245607 0.500000 0.000000 In\n0.282826 0.500000 0.500000 In\n0.717174 0.000000 0.000000 In\n0.780026 0.400047 0.563114 S\n0.780026 0.599953 0.436886 S\n0.219974 0.099953 0.063114 S\n0.219974 0.900047 0.936886 S\n0.261999 0.314525 0.000597 S\n0.261999 0.685475 0.999403 S\n0.738001 0.185475 0.500597 S\n0.738001 0.814525 0.499403 S\n0.822507 0.132146 0.862396 S\n0.822507 0.867854 0.137604 S\n0.177493 0.367854 0.362396 S\n0.177493 0.632146 0.637604 S\n0.745298 0.132256 0.734812 S\n0.745298 0.867744 0.265188 S\n0.254702 0.367744 0.234812 S\n0.254702 0.632256 0.765188 S\n0.251087 0.360969 0.753460 S\n0.251087 0.639031 0.246540 S\n0.748913 0.139031 0.253460 S\n0.748913 0.860969 0.746540 S\n0.249893 0.018943 0.608309 S\n0.249893 0.981057 0.391691 S\n0.750107 0.481057 0.108309 S\n0.750107 0.518943 0.891691 S\n",
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{
"id": "mp-28227",
"created_at": "2022-09-04T14:39:18.297064Z",
"structure_string": "Ni44 As32\n1.0\n6.894938 0.000000 0.000000\n0.000000 6.894938 0.000000\n0.000000 0.000000 21.850261\nNi As\n44 32\ndirect\n0.122519 0.373869 0.268133 Ni\n0.126131 0.622519 0.518133 Ni\n0.873869 0.377481 0.018133 Ni\n0.622519 0.126131 0.481867 Ni\n0.377481 0.873869 0.981867 Ni\n0.877481 0.626131 0.768133 Ni\n0.373869 0.122519 0.731867 Ni\n0.626131 0.877481 0.231867 Ni\n0.377137 0.377137 0.000000 Ni\n0.122863 0.877137 0.250000 Ni\n0.877137 0.122863 0.750000 Ni\n0.622863 0.622863 0.500000 Ni\n0.126997 0.571336 0.171789 Ni\n0.928664 0.626997 0.421789 Ni\n0.071336 0.373003 0.921789 Ni\n0.626997 0.928664 0.578211 Ni\n0.373003 0.071336 0.078211 Ni\n0.873003 0.428664 0.671789 Ni\n0.571336 0.126997 0.828211 Ni\n0.428664 0.873003 0.328211 Ni\n0.621252 0.565171 0.171368 Ni\n0.934829 0.121252 0.421368 Ni\n0.065171 0.878748 0.921368 Ni\n0.121252 0.934829 0.578632 Ni\n0.878748 0.065171 0.078632 Ni\n0.378748 0.434829 0.671368 Ni\n0.565171 0.621252 0.828632 Ni\n0.434829 0.378748 0.328632 Ni\n0.372783 0.681574 0.078903 Ni\n0.818426 0.872783 0.328903 Ni\n0.181574 0.127217 0.828903 Ni\n0.872783 0.818426 0.671097 Ni\n0.127217 0.181574 0.171097 Ni\n0.627217 0.318426 0.578903 Ni\n0.681574 0.372783 0.921097 Ni\n0.318426 0.627217 0.421097 Ni\n0.877664 0.689750 0.078891 Ni\n0.810250 0.377664 0.328891 Ni\n0.189750 0.622336 0.828891 Ni\n0.377664 0.810250 0.671109 Ni\n0.622336 0.189750 0.171109 Ni\n0.122336 0.310250 0.578891 Ni\n0.689750 0.877664 0.921109 Ni\n0.310250 0.122336 0.421109 Ni\n0.121521 0.121521 0.000000 As\n0.378479 0.621521 0.250000 As\n0.621521 0.378479 0.750000 As\n0.878479 0.878479 0.500000 As\n0.630576 0.630576 0.000000 As\n0.869424 0.130576 0.250000 As\n0.130576 0.869424 0.750000 As\n0.369424 0.369424 0.500000 As\n0.631668 0.121256 0.000219 As\n0.378744 0.131668 0.250219 As\n0.621256 0.868332 0.750219 As\n0.131668 0.378744 0.749781 As\n0.868332 0.621256 0.249781 As\n0.368332 0.878744 0.500219 As\n0.121256 0.631668 0.999781 As\n0.878744 0.368332 0.499781 As\n0.874306 0.377495 0.125621 As\n0.122505 0.374306 0.375621 As\n0.877495 0.625694 0.875621 As\n0.374306 0.122505 0.624379 As\n0.625694 0.877495 0.124379 As\n0.125694 0.622505 0.625621 As\n0.377495 0.874306 0.874379 As\n0.622505 0.125694 0.374379 As\n0.125155 0.876361 0.128692 As\n0.623639 0.625155 0.378692 As\n0.376361 0.374845 0.878692 As\n0.625155 0.623639 0.621308 As\n0.374845 0.376361 0.121308 As\n0.874845 0.123639 0.628692 As\n0.876361 0.125155 0.871308 As\n0.123639 0.874845 0.371308 As\n",
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"elements": [
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"density": 7.960881335882628,
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"volume": 1038.7651230053675,
"volume_molar": 8.231039193838207,
"formula_full": "Ni44 As32",
"formula_reduced": "Ni11As8",
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"energy": -426.8018845700001,
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"spacegroup": 92
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{
"id": "mp-1183119",
"created_at": "2022-09-04T14:39:17.134192Z",
"structure_string": "Ac6 Br2\n1.0\n3.970873 -6.877754 0.000000\n3.970873 6.877754 0.000000\n0.000000 0.000000 5.857292\nAc Br\n6 2\ndirect\n0.170874 0.341747 0.250000 Ac\n0.658253 0.829126 0.250000 Ac\n0.170874 0.829126 0.250000 Ac\n0.829126 0.658253 0.750000 Ac\n0.341747 0.170874 0.750000 Ac\n0.829126 0.170874 0.750000 Ac\n0.333333 0.666667 0.750000 Br\n0.666667 0.333333 0.250000 Br\n",
"nsites": 8,
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"elements": [
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"volume": 319.9333446819538,
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"formula_full": "Ac6 Br2",
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"spacegroup": 194
},
{
"id": "mp-1094609",
"created_at": "2022-09-04T14:39:16.754671Z",
"structure_string": "Li1 Mg5\n1.0\n1.616613 5.720334 0.000000\n-1.616613 5.720334 0.000000\n0.000000 1.874654 7.204322\nLi Mg\n1 5\ndirect\n0.611037 0.611037 0.277804 Li\n0.000337 0.000337 0.003911 Mg\n0.332222 0.332222 0.333190 Mg\n0.945942 0.945942 0.607476 Mg\n0.666268 0.666268 0.665380 Mg\n0.277527 0.277527 0.945572 Mg\n",
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"elements": [
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"volume": 133.2448908090576,
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"formula_full": "Li1 Mg5",
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{
"id": "mp-1021351",
"created_at": "2022-09-04T14:39:17.136531Z",
"structure_string": "Mg12 Ti2 W2\n1.0\n4.969935 0.000000 0.000000\n0.000000 5.737312 0.000000\n0.000000 0.000000 11.042361\nMg Ti W\n12 2 2\ndirect\n0.500000 0.249508 0.423657 Mg\n0.500000 0.750492 0.423657 Mg\n0.000000 0.743086 0.085875 Mg\n0.000000 0.256914 0.085875 Mg\n0.000000 0.000000 0.320360 Mg\n0.000000 0.500000 0.315829 Mg\n0.500000 0.749508 0.923657 Mg\n0.500000 0.250492 0.923657 Mg\n0.000000 0.243086 0.585875 Mg\n0.000000 0.756914 0.585875 Mg\n0.000000 0.500000 0.820360 Mg\n0.000000 0.000000 0.815829 Mg\n0.500000 0.000000 0.171015 Ti\n0.500000 0.500000 0.671015 Ti\n0.500000 0.500000 0.173726 W\n0.500000 0.000000 0.673726 W\n",
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],
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"density": 3.9821489073619833,
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"volume": 314.8626292843833,
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"formula_full": "Mg12 Ti2 W2",
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{
"id": "mp-1079155",
"created_at": "2022-09-04T14:39:18.051401Z",
"structure_string": "Hf6 Al2 Pt1\n1.0\n3.984952 -6.902140 0.000000\n3.984952 6.902140 0.000000\n0.000000 0.000000 3.339456\nHf Al Pt\n6 2 1\ndirect\n0.000000 0.731539 0.500000 Hf\n0.268461 0.268461 0.500000 Hf\n0.731539 0.000000 0.500000 Hf\n0.000000 0.398214 0.000000 Hf\n0.601786 0.601786 0.000000 Hf\n0.398214 0.000000 0.000000 Hf\n0.333333 0.666667 0.500000 Al\n0.666667 0.333333 0.500000 Al\n0.000000 0.000000 0.000000 Pt\n",
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{
"id": "mp-1192643",
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"structure_string": "Gd6 Mg23 C1\n1.0\n0.000000 7.127715 7.127715\n7.127715 0.000000 7.127715\n7.127715 7.127715 0.000000\nGd Mg C\n6 23 1\ndirect\n0.820010 0.820010 0.179990 Gd\n0.179990 0.820010 0.179990 Gd\n0.820010 0.179990 0.179990 Gd\n0.179990 0.179990 0.820010 Gd\n0.820010 0.179990 0.820010 Gd\n0.179990 0.820010 0.820010 Gd\n0.830998 0.830998 0.507005 Mg\n0.830998 0.507005 0.830998 Mg\n0.507005 0.830998 0.830998 Mg\n0.830998 0.830998 0.830998 Mg\n0.169002 0.169002 0.492995 Mg\n0.169002 0.492995 0.169002 Mg\n0.492995 0.169002 0.169002 Mg\n0.169002 0.169002 0.169002 Mg\n0.620321 0.620321 0.139038 Mg\n0.620321 0.139038 0.620321 Mg\n0.139038 0.620321 0.620321 Mg\n0.620321 0.620321 0.620321 Mg\n0.379679 0.379679 0.860962 Mg\n0.379679 0.860962 0.379679 Mg\n0.860962 0.379679 0.379679 Mg\n0.379679 0.379679 0.379679 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 C\n",
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"formula_full": "Gd6 Mg23 C1",
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{
"id": "mp-673105",
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"structure_string": "Cu6 P8 O28\n1.0\n8.513374 0.000000 0.000000\n0.000000 6.996330 0.000000\n0.000000 3.233651 8.856050\nCu P O\n6 8 28\ndirect\n0.870934 0.192744 0.983348 Cu\n0.370934 0.807256 0.516652 Cu\n0.629066 0.192744 0.483348 Cu\n0.129066 0.807256 0.016652 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.488317 0.604611 0.294185 P\n0.271303 0.086804 0.700416 P\n0.011683 0.604611 0.794185 P\n0.771303 0.913196 0.799584 P\n0.511683 0.395389 0.705815 P\n0.228697 0.086804 0.200416 P\n0.728697 0.913196 0.299584 P\n0.988317 0.395389 0.205815 P\n0.932132 0.285484 0.367006 O\n0.870400 0.374320 0.087031 O\n0.107280 0.998446 0.118429 O\n0.108011 0.113409 0.633945 O\n0.772856 0.016864 0.623663 O\n0.891989 0.886591 0.366055 O\n0.567868 0.285484 0.867006 O\n0.607280 0.001554 0.381571 O\n0.272856 0.983136 0.876337 O\n0.370400 0.625680 0.412969 O\n0.892720 0.001554 0.881571 O\n0.984786 0.376843 0.820819 O\n0.727144 0.016864 0.123663 O\n0.158297 0.307512 0.182183 O\n0.341703 0.307512 0.682183 O\n0.484786 0.623157 0.679181 O\n0.608011 0.886591 0.866055 O\n0.392720 0.998446 0.618429 O\n0.129600 0.625680 0.912969 O\n0.515214 0.376843 0.320819 O\n0.391989 0.113409 0.133945 O\n0.015214 0.623157 0.179181 O\n0.227144 0.983136 0.376337 O\n0.067868 0.714516 0.632994 O\n0.841703 0.692488 0.817817 O\n0.629600 0.374320 0.587031 O\n0.432132 0.714516 0.132994 O\n0.658297 0.692488 0.317817 O\n",
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{
"id": "mp-1185928",
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"structure_string": "Mg2 Pb4\n1.0\n1.743662 6.540705 0.000000\n-1.743662 6.540705 0.000000\n0.000000 2.251862 7.575194\nMg Pb\n2 4\ndirect\n0.471262 0.471262 0.802941 Mg\n0.528738 0.528738 0.197059 Mg\n0.176442 0.176442 0.873117 Pb\n0.866834 0.866834 0.531815 Pb\n0.133166 0.133166 0.468185 Pb\n0.823558 0.823558 0.126883 Pb\n",
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{
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"created_at": "2022-09-04T14:39:18.285987Z",
"structure_string": "Yb3 Sn3 Ir3\n1.0\n3.649257 -6.320698 0.000000\n3.649257 6.320698 0.000000\n0.000000 0.000000 4.188584\nYb Sn Ir\n3 3 3\ndirect\n0.000000 0.407784 0.500000 Yb\n0.592216 0.592216 0.500000 Yb\n0.407784 0.000000 0.500000 Yb\n0.000000 0.741622 0.000000 Sn\n0.258378 0.258378 0.000000 Sn\n0.741622 0.000000 0.000000 Sn\n0.333333 0.666667 0.000000 Ir\n0.666667 0.333333 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Sn",
"Ir"
],
"chemical_system": "Ir-Sn-Yb",
"density": 12.477264642107128,
"density_atomic": 0.0465774592072436,
"volume": 193.2265124199893,
"volume_molar": 12.929302848411819,
"formula_full": "Yb3 Sn3 Ir3",
"formula_reduced": "YbSnIr",
"formula_anonymous": "ABC",
"energy": -49.20282116,
"energy_per_atom": -5.466980128888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.20282116,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044895,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.850000Z",
"spacegroup": 189
},
{
"id": "mp-1078727",
"created_at": "2022-09-04T14:39:19.317940Z",
"structure_string": "Ba2 Bi1 Ir1 O6\n1.0\n6.043679 0.000000 0.000000\n3.008448 5.257595 0.000000\n2.962856 1.737600 4.990993\nBa Bi Ir O\n2 1 1 6\ndirect\n0.752504 0.246525 0.745744 Ba\n0.247496 0.753475 0.254256 Ba\n0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Ir\n0.760600 0.202889 0.284700 O\n0.239400 0.797111 0.715300 O\n0.753208 0.727399 0.310622 O\n0.246792 0.272601 0.689378 O\n0.679151 0.782831 0.782592 O\n0.320849 0.217169 0.217408 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Bi",
"Ir",
"O"
],
"chemical_system": "Ba-Bi-Ir-O",
"density": 8.081747715783711,
"density_atomic": 0.06305572464944137,
"volume": 158.5898830850815,
"volume_molar": 9.550505990503039,
"formula_full": "Ba2 Bi1 Ir1 O6",
"formula_reduced": "Ba2BiIrO6",
"formula_anonymous": "ABC2D6",
"energy": -67.52426851,
"energy_per_atom": -6.752426851,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.40226851,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001193,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.563000Z",
"spacegroup": 2
},
{
"id": "mp-1187423",
"created_at": "2022-09-04T14:39:21.182921Z",
"structure_string": "Ti2 Be1 Tc1\n1.0\n0.000000 3.050776 3.050776\n3.050776 0.000000 3.050776\n3.050776 3.050776 0.000000\nTi Be Tc\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Be",
"Tc"
],
"chemical_system": "Be-Tc-Ti",
"density": 5.928445377266842,
"density_atomic": 0.07043670506645605,
"volume": 56.78857346075537,
"volume_molar": 8.54971957350673,
"formula_full": "Ti2 Be1 Tc1",
"formula_reduced": "Ti2BeTc",
"formula_anonymous": "ABC2",
"energy": -31.11311315,
"energy_per_atom": -7.7782782875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.11311315,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.8e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.451000Z",
"spacegroup": 225
}
]
}