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{
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{
"id": "mp-558466",
"created_at": "2022-09-04T14:44:14.090644Z",
"structure_string": "As4 S4 Br12 F24\n1.0\n9.600212 0.000000 0.000000\n0.000000 8.273506 0.000000\n0.000000 1.472340 12.304312\nAs S Br F\n4 4 12 24\ndirect\n0.729182 0.710702 0.941326 As\n0.270818 0.289298 0.058674 As\n0.229182 0.289298 0.558674 As\n0.770818 0.710702 0.441326 As\n0.298780 0.702508 0.787467 S\n0.798780 0.297492 0.712533 S\n0.201220 0.702508 0.287467 S\n0.701220 0.297492 0.212533 S\n0.198846 0.920256 0.371629 Br\n0.559258 0.243382 0.349909 Br\n0.440742 0.756618 0.650091 Br\n0.907928 0.295001 0.285149 Br\n0.592072 0.295001 0.785149 Br\n0.698846 0.079744 0.128371 Br\n0.801154 0.079744 0.628371 Br\n0.301154 0.920256 0.871629 Br\n0.059258 0.756618 0.150091 Br\n0.407928 0.704999 0.214851 Br\n0.940742 0.243382 0.849909 Br\n0.092072 0.704999 0.714851 Br\n0.102140 0.209341 0.033061 F\n0.672536 0.761705 0.070965 F\n0.213224 0.339187 0.186341 F\n0.282389 0.483147 0.495810 F\n0.172536 0.238295 0.429035 F\n0.177860 0.093002 0.618110 F\n0.782389 0.516853 0.004190 F\n0.322140 0.093002 0.118110 F\n0.438932 0.366052 0.082316 F\n0.827464 0.761705 0.570965 F\n0.786776 0.660813 0.813659 F\n0.897860 0.790659 0.966939 F\n0.602140 0.790659 0.466939 F\n0.397860 0.209341 0.533061 F\n0.327464 0.238295 0.929035 F\n0.061068 0.366052 0.582316 F\n0.217611 0.483147 0.995810 F\n0.717611 0.516853 0.504190 F\n0.938932 0.633948 0.417684 F\n0.713224 0.660813 0.313659 F\n0.561068 0.633948 0.917684 F\n0.822140 0.906998 0.381890 F\n0.677860 0.906998 0.881890 F\n0.286776 0.339187 0.686341 F\n",
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"formula_full": "As4 S4 Br12 F24",
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"spacegroup": 14
},
{
"id": "mp-3078",
"created_at": "2022-09-04T14:39:09.559216Z",
"structure_string": "Cd2 Si2 As4\n1.0\n-2.991571 2.991571 5.551493\n2.991571 -2.991571 5.551493\n2.991571 2.991571 -5.551493\nCd Si As\n2 2 4\ndirect\n0.750000 0.250000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.250000 0.750000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.585115 0.125000 0.960115 As\n0.875000 0.835115 0.460115 As\n0.375000 0.414885 0.539885 As\n0.164885 0.625000 0.039885 As\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.851958749143242,
"density_atomic": 0.040255161191048494,
"volume": 198.73228086288108,
"volume_molar": 14.959922111401552,
"formula_full": "Cd2 Si2 As4",
"formula_reduced": "CdSiAs2",
"formula_anonymous": "ABC2",
"energy": -32.30455584,
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"updated_at": "2021-11-28T01:34:26.728000Z",
"spacegroup": 122
},
{
"id": "mp-1225884",
"created_at": "2022-09-04T14:47:55.846111Z",
"structure_string": "Cs1 B1 H4\n1.0\n0.000000 3.725705 3.725705\n3.725705 0.000000 3.725705\n3.725705 3.725705 0.000000\nCs B H\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 B\n0.404512 0.404512 0.786463 H\n0.404512 0.786463 0.404512 H\n0.786463 0.404512 0.404512 H\n0.404512 0.404512 0.404512 H\n",
"nsites": 6,
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"elements": [
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"H"
],
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"density_atomic": 0.05800906437388726,
"volume": 103.43211125295956,
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"formula_full": "Cs1 B1 H4",
"formula_reduced": "CsBH4",
"formula_anonymous": "ABC4",
"energy": -24.22869052,
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"updated_at": "2021-11-28T01:38:18.006000Z",
"spacegroup": 216
},
{
"id": "mp-12112",
"created_at": "2022-09-04T14:42:45.134725Z",
"structure_string": "Cd8 P16\n1.0\n5.363349 0.000000 0.000000\n0.000000 5.363349 0.000000\n0.000000 0.000000 20.015177\nCd P\n8 16\ndirect\n0.373557 0.846799 0.451554 Cd\n0.626443 0.153201 0.951554 Cd\n0.846799 0.373557 0.548446 Cd\n0.346799 0.126443 0.201554 Cd\n0.653201 0.873557 0.701554 Cd\n0.126443 0.346799 0.798446 Cd\n0.873557 0.653201 0.298446 Cd\n0.153201 0.626443 0.048446 Cd\n0.020447 0.024156 0.374175 P\n0.979553 0.975844 0.874175 P\n0.024156 0.020447 0.625825 P\n0.524156 0.479553 0.124175 P\n0.475844 0.520447 0.624175 P\n0.479553 0.524156 0.875825 P\n0.520447 0.475844 0.375825 P\n0.975844 0.979553 0.125825 P\n0.807489 0.285952 0.065490 P\n0.214048 0.307489 0.315490 P\n0.785952 0.692511 0.815490 P\n0.307489 0.214048 0.684510 P\n0.692511 0.785952 0.184510 P\n0.192511 0.714048 0.565490 P\n0.285952 0.807489 0.934510 P\n0.714048 0.192511 0.434510 P\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cd-P",
"density": 4.023006343452712,
"density_atomic": 0.04168498894900747,
"volume": 575.7468240991689,
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"formula_full": "Cd8 P16",
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"total_magnetization": 3.54e-05,
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"updated_at": "2021-11-28T01:35:58.768000Z",
"spacegroup": 92
},
{
"id": "mp-913",
"created_at": "2022-09-04T14:46:29.751574Z",
"structure_string": "Cd8 P16\n1.0\n5.363881 0.000000 0.000000\n0.000000 5.363881 0.000000\n0.000000 0.000000 20.012521\nCd P\n8 16\ndirect\n0.347122 0.873508 0.451537 Cd\n0.652878 0.126492 0.951537 Cd\n0.873508 0.347122 0.548463 Cd\n0.373508 0.152878 0.701537 Cd\n0.626492 0.847122 0.201537 Cd\n0.152878 0.373508 0.298463 Cd\n0.847122 0.626492 0.798463 Cd\n0.126492 0.652878 0.048463 Cd\n0.524153 0.520465 0.374122 P\n0.475847 0.479535 0.874122 P\n0.520465 0.524153 0.625878 P\n0.020465 0.975847 0.624122 P\n0.979535 0.024153 0.124122 P\n0.975847 0.020465 0.375878 P\n0.024153 0.979535 0.875878 P\n0.479535 0.475847 0.125878 P\n0.785816 0.307520 0.065480 P\n0.192480 0.285816 0.815480 P\n0.807520 0.714184 0.315480 P\n0.285816 0.192480 0.184520 P\n0.714184 0.807520 0.684520 P\n0.214184 0.692480 0.565480 P\n0.307520 0.785816 0.934520 P\n0.692480 0.214184 0.434520 P\n",
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"elements": [
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"density": 4.022742179140773,
"density_atomic": 0.0416822517705186,
"volume": 575.7846320811041,
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"formula_full": "Cd8 P16",
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"energy": -96.91508896,
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},
{
"id": "mp-1224448",
"created_at": "2022-09-04T14:43:52.324821Z",
"structure_string": "Ge1 Te4 Pb3\n1.0\n4.563763 0.000000 0.000000\n0.000000 4.563763 0.000000\n0.000000 0.000000 12.916624\nGe Te Pb\n1 4 3\ndirect\n0.000000 0.000000 0.000000 Ge\n0.000000 0.000000 0.237340 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.762660 Te\n0.500000 0.500000 0.500000 Te\n0.500000 0.500000 0.753046 Pb\n0.000000 0.000000 0.500000 Pb\n0.500000 0.500000 0.246954 Pb\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Ge-Pb-Te",
"density": 7.435517388580034,
"density_atomic": 0.029736839124007715,
"volume": 269.0265756437202,
"volume_molar": 20.251448833840882,
"formula_full": "Ge1 Te4 Pb3",
"formula_reduced": "GeTe4Pb3",
"formula_anonymous": "AB3C4",
"energy": -32.30506769,
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"updated_at": "2021-11-28T01:36:24.532000Z",
"spacegroup": 123
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{
"id": "mp-1205987",
"created_at": "2022-09-04T14:47:15.642671Z",
"structure_string": "Dy4 Mg2 Cu4\n1.0\n7.733888 0.000000 0.000000\n0.000000 7.733888 0.000000\n0.000000 0.000000 3.617476\nDy Mg Cu\n4 2 4\ndirect\n0.670598 0.170598 0.500000 Dy\n0.329402 0.829402 0.500000 Dy\n0.170598 0.329402 0.500000 Dy\n0.829402 0.670598 0.500000 Dy\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.121158 0.621158 0.000000 Cu\n0.878842 0.378842 0.000000 Cu\n0.621158 0.878842 0.000000 Cu\n0.378842 0.121158 0.000000 Cu\n",
"nsites": 10,
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],
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"formula_full": "Dy4 Mg2 Cu4",
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{
"id": "mp-1223728",
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"structure_string": "In2 Pt1\n1.0\n-2.069169 -3.573173 0.005266\n-4.138336 0.000000 0.000000\n0.000000 0.007912 -5.013635\nIn Pt\n2 1\ndirect\n0.333571 0.333215 0.772894 In\n0.666429 0.666785 0.227106 In\n0.000000 0.000000 0.500000 Pt\n",
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"formula_full": "In2 Pt1",
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{
"id": "mp-1195732",
"created_at": "2022-09-04T14:40:15.369032Z",
"structure_string": "Sb4 Xe2 F30\n1.0\n4.438390 6.987189 0.000000\n-4.438390 6.987189 0.000000\n0.000000 3.590891 10.020952\nSb Xe F\n4 2 30\ndirect\n0.754852 0.630104 0.617934 Sb\n0.369896 0.245148 0.882066 Sb\n0.245148 0.369896 0.382066 Sb\n0.630104 0.754852 0.117934 Sb\n0.101849 0.898151 0.750000 Xe\n0.898151 0.101849 0.250000 Xe\n0.960998 0.090228 0.616113 F\n0.909772 0.039002 0.883887 F\n0.039002 0.909772 0.383887 F\n0.090228 0.960998 0.116113 F\n0.878390 0.759577 0.652214 F\n0.240423 0.121610 0.847786 F\n0.121610 0.240423 0.347786 F\n0.759577 0.878390 0.152214 F\n0.705853 0.811277 0.461438 F\n0.188723 0.294147 0.038562 F\n0.294147 0.188723 0.538562 F\n0.811277 0.705853 0.961438 F\n0.661410 0.491452 0.566438 F\n0.508548 0.338590 0.933562 F\n0.338590 0.508548 0.433562 F\n0.491452 0.661410 0.066438 F\n0.843738 0.437360 0.758446 F\n0.562640 0.156262 0.741554 F\n0.156262 0.562640 0.241554 F\n0.437360 0.843738 0.258446 F\n0.272945 0.785066 0.593397 F\n0.214934 0.727055 0.906603 F\n0.727055 0.214934 0.406603 F\n0.785066 0.272945 0.093397 F\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.000000 F\n0.532263 0.752415 0.726498 F\n0.247585 0.467737 0.773502 F\n0.467737 0.247585 0.273502 F\n0.752415 0.532263 0.226498 F\n",
"nsites": 36,
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"formula_full": "Sb4 Xe2 F30",
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{
"id": "mp-23574",
"created_at": "2022-09-04T14:40:09.553758Z",
"structure_string": "Sb4 P4 Cl32 O4\n1.0\n8.553649 0.000000 0.000000\n0.000000 9.348712 0.000000\n0.000000 0.000000 17.355109\nSb P Cl O\n4 4 32 4\ndirect\n0.250000 0.421516 0.354001 Sb\n0.750000 0.578484 0.645999 Sb\n0.750000 0.921516 0.145999 Sb\n0.250000 0.078484 0.854001 Sb\n0.250000 0.717293 0.923797 P\n0.750000 0.282707 0.076203 P\n0.750000 0.217293 0.576203 P\n0.250000 0.782707 0.423797 P\n0.564726 0.136232 0.628912 Cl\n0.935274 0.363768 0.128912 Cl\n0.435274 0.636232 0.871088 Cl\n0.064726 0.863768 0.371088 Cl\n0.250000 0.922792 0.743978 Cl\n0.750000 0.077208 0.256022 Cl\n0.750000 0.422792 0.756022 Cl\n0.250000 0.577208 0.243978 Cl\n0.250000 0.198914 0.974591 Cl\n0.750000 0.801086 0.025409 Cl\n0.750000 0.698914 0.525409 Cl\n0.250000 0.301086 0.474591 Cl\n0.250000 0.287814 0.778139 Cl\n0.750000 0.712186 0.221861 Cl\n0.750000 0.787814 0.721861 Cl\n0.250000 0.212186 0.278139 Cl\n0.973955 0.056884 0.860684 Cl\n0.473955 0.943116 0.139316 Cl\n0.026045 0.556884 0.639316 Cl\n0.526045 0.443116 0.360684 Cl\n0.026045 0.943116 0.139316 Cl\n0.526045 0.056884 0.860684 Cl\n0.973955 0.443116 0.360684 Cl\n0.473955 0.556884 0.639316 Cl\n0.250000 0.863253 0.529537 Cl\n0.750000 0.136747 0.470463 Cl\n0.750000 0.363253 0.970463 Cl\n0.250000 0.636747 0.029537 Cl\n0.064726 0.636232 0.871088 Cl\n0.564726 0.363768 0.128912 Cl\n0.935274 0.136232 0.628912 Cl\n0.435274 0.863768 0.371088 Cl\n0.250000 0.877344 0.927527 O\n0.250000 0.622656 0.427527 O\n0.750000 0.377344 0.572473 O\n0.750000 0.122656 0.072473 O\n",
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"formula_full": "Sb4 P4 Cl32 O4",
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"updated_at": "2021-11-28T01:34:48.400000Z",
"spacegroup": 62
},
{
"id": "mp-30167",
"created_at": "2022-09-04T14:42:04.646500Z",
"structure_string": "Rb6 Os4 Br18\n1.0\n3.820587 -6.617451 0.000000\n3.820587 6.617451 0.000000\n0.000000 0.000000 18.549224\nRb Os Br\n6 4 18\ndirect\n0.333333 0.666667 0.563280 Rb\n0.666667 0.333333 0.063280 Rb\n0.666667 0.333333 0.436720 Rb\n0.333333 0.666667 0.936720 Rb\n0.000000 0.000000 0.250000 Rb\n0.000000 0.000000 0.750000 Rb\n0.666667 0.333333 0.823527 Os\n0.333333 0.666667 0.323527 Os\n0.333333 0.666667 0.176473 Os\n0.666667 0.333333 0.676473 Os\n0.495745 0.991491 0.250000 Br\n0.504255 0.495745 0.750000 Br\n0.991491 0.495745 0.750000 Br\n0.008509 0.504255 0.250000 Br\n0.495745 0.504255 0.250000 Br\n0.504255 0.008509 0.750000 Br\n0.821376 0.178624 0.903196 Br\n0.821376 0.642753 0.903196 Br\n0.357247 0.178624 0.903196 Br\n0.642753 0.821376 0.403196 Br\n0.821376 0.642753 0.596804 Br\n0.178624 0.821376 0.096804 Br\n0.642753 0.821376 0.096804 Br\n0.357247 0.178624 0.596804 Br\n0.821376 0.178624 0.596804 Br\n0.178624 0.357247 0.403196 Br\n0.178624 0.821376 0.403196 Br\n0.178624 0.357247 0.096804 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Os",
"Br"
],
"chemical_system": "Br-Os-Rb",
"density": 4.8013351384426946,
"density_atomic": 0.02985255190340013,
"volume": 937.9432649712894,
"volume_molar": 20.17295130911101,
"formula_full": "Rb6 Os4 Br18",
"formula_reduced": "Rb3Os2Br9",
"formula_anonymous": "A2B3C9",
"energy": -113.07589412,
"energy_per_atom": -4.03842479,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.46389412,
"band_gap": 0.4570000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.86e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.544000Z",
"spacegroup": 194
},
{
"id": "mp-1182722",
"created_at": "2022-09-04T14:42:01.822523Z",
"structure_string": "Ca2 Cd3 Cl10 O18\n1.0\n7.611425 0.000000 0.000000\n-2.183981 9.549213 0.000000\n-0.047128 -3.967603 9.910669\nCa Cd Cl O\n2 3 10 18\ndirect\n0.599264 0.596721 0.387327 Ca\n0.400736 0.403279 0.612673 Ca\n0.000000 0.000000 0.000000 Cd\n0.414628 0.937096 0.798294 Cd\n0.585372 0.062904 0.201706 Cd\n0.205572 0.676604 0.623423 Cl\n0.794428 0.323396 0.376577 Cl\n0.674883 0.767368 0.744414 Cl\n0.325117 0.232632 0.255586 Cl\n0.290071 0.887992 0.016729 Cl\n0.709929 0.112008 0.983271 Cl\n0.849449 0.927995 0.178098 Cl\n0.150551 0.072005 0.821902 Cl\n0.395615 0.883242 0.326476 Cl\n0.604385 0.116758 0.673524 Cl\n0.900033 0.805566 0.483312 O\n0.099967 0.194434 0.516688 O\n0.518870 0.803310 0.388429 O\n0.481130 0.196690 0.611571 O\n0.483058 0.604119 0.104076 O\n0.516942 0.395881 0.895924 O\n0.377198 0.392413 0.389527 O\n0.622802 0.607587 0.610473 O\n0.794341 0.449891 0.309042 O\n0.205659 0.550109 0.690958 O\n0.533317 0.525509 0.896519 O\n0.466683 0.474491 0.103481 O\n0.881329 0.925923 0.475564 O\n0.118671 0.074077 0.524436 O\n0.940908 0.572592 0.104267 O\n0.059092 0.427408 0.895733 O\n0.935267 0.605650 0.003504 O\n0.064733 0.394350 0.996496 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Ca",
"Cd",
"Cl",
"O"
],
"chemical_system": "Ca-Cd-Cl-O",
"density": 2.443322672142102,
"density_atomic": 0.045811806243332164,
"volume": 720.3383299212984,
"volume_molar": 13.145390356392058,
"formula_full": "Ca2 Cd3 Cl10 O18",
"formula_reduced": "Ca2Cd3(Cl5O9)2",
"formula_anonymous": "A2B3C10D18",
"energy": -133.2682441,
"energy_per_atom": -4.03843163939394,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.3702441,
"band_gap": 0.1592,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0019417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.394000Z",
"spacegroup": 2
}
]
}