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{
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"results": [
{
"id": "mp-1147656",
"created_at": "2022-09-04T14:44:51.015718Z",
"structure_string": "Ca1 Al2 Sb2\n1.0\n5.036143 0.000000 0.000000\n-2.518072 4.361428 0.000000\n0.000000 0.000000 6.019522\nCa Al Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.280792 Al\n0.333333 0.666667 0.719208 Al\n0.666667 0.333333 0.741863 Sb\n0.333333 0.666667 0.258137 Sb\n",
"nsites": 5,
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{
"id": "mp-1219910",
"created_at": "2022-09-04T14:40:29.386229Z",
"structure_string": "Pr2 Al1 Si1\n1.0\n2.252938 -5.719312 0.000000\n2.252938 5.719312 0.000000\n0.000000 0.000000 4.104451\nPr Al Si\n2 1 1\ndirect\n0.358942 0.641058 0.000000 Pr\n0.643949 0.356051 0.500000 Pr\n0.066306 0.933694 0.000000 Al\n0.930803 0.069197 0.500000 Si\n",
"nsites": 4,
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"elements": [
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],
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"density": 5.288703752515941,
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"volume": 105.77379832000392,
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"formula_full": "Pr2 Al1 Si1",
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"updated_at": "2021-11-28T01:34:57.556000Z",
"spacegroup": 38
},
{
"id": "mp-1184892",
"created_at": "2022-09-04T14:47:37.565822Z",
"structure_string": "In3 S1\n1.0\n4.729252 0.000000 0.000000\n0.000000 4.729252 0.000000\n0.000000 0.000000 4.729252\nIn S\n3 1\ndirect\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 S\n",
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"elements": [
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],
"chemical_system": "In-S",
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"density_atomic": 0.0378166124434118,
"volume": 105.77362015134324,
"volume_molar": 15.924590731154035,
"formula_full": "In3 S1",
"formula_reduced": "In3S",
"formula_anonymous": "AB3",
"energy": -12.98965463,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.355000Z",
"spacegroup": 221
},
{
"id": "mp-1179459",
"created_at": "2022-09-04T14:46:21.648838Z",
"structure_string": "Sn5 C8 Se10 N2 O1\n1.0\n-4.682576 4.682576 7.838974\n4.682576 -4.682576 7.838974\n4.682576 4.682576 -7.838974\nSn C Se N O\n5 8 10 2 1\ndirect\n0.750000 0.250000 0.500000 Sn\n0.853745 0.720731 0.771555 Sn\n0.949176 0.082190 0.228445 Sn\n0.917810 0.146255 0.866986 Sn\n0.279269 0.050824 0.133014 Sn\n0.343240 0.413354 0.924283 C\n0.489071 0.418957 0.075717 C\n0.581043 0.656760 0.070114 C\n0.586646 0.510929 0.929886 C\n0.194884 0.727170 0.595456 C\n0.131714 0.599428 0.404544 C\n0.400572 0.805116 0.532285 C\n0.272830 0.868286 0.467715 C\n0.656381 0.411206 0.284834 Se\n0.126373 0.371547 0.715166 Se\n0.628453 0.343619 0.754826 Se\n0.588794 0.873627 0.245174 Se\n0.175605 0.744509 0.774324 Se\n0.970186 0.401281 0.225676 Se\n0.598719 0.824395 0.568904 Se\n0.255491 0.029814 0.431096 Se\n0.778707 0.778707 0.000000 Se\n0.221293 0.221293 0.000000 Se\n0.500000 0.500000 0.000000 N\n0.250000 0.750000 0.500000 N\n0.000000 0.000000 0.000000 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 3.6790097858416035,
"density_atomic": 0.0378167726734992,
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"formula_full": "Sn5 C8 Se10 N2 O1",
"formula_reduced": "Sn5C8Se10N2O",
"formula_anonymous": "AB2C5D8E10",
"energy": -139.46415145,
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"updated_at": "2021-11-28T01:37:22.987000Z",
"spacegroup": 82
},
{
"id": "mp-1192585",
"created_at": "2022-09-04T14:47:59.447710Z",
"structure_string": "La6 Mg23 Sb1\n1.0\n0.000000 7.347369 7.347369\n7.347369 0.000000 7.347369\n7.347369 7.347369 0.000000\nLa Mg Sb\n6 23 1\ndirect\n0.782893 0.782893 0.217107 La\n0.217107 0.782893 0.217107 La\n0.782893 0.217107 0.217107 La\n0.217107 0.217107 0.782893 La\n0.782893 0.217107 0.782893 La\n0.217107 0.782893 0.782893 La\n0.827557 0.827557 0.517329 Mg\n0.827557 0.517329 0.827557 Mg\n0.517329 0.827557 0.827557 Mg\n0.827557 0.827557 0.827557 Mg\n0.172443 0.172443 0.482671 Mg\n0.172443 0.482671 0.172443 Mg\n0.482671 0.172443 0.172443 Mg\n0.172443 0.172443 0.172443 Mg\n0.621832 0.621832 0.134503 Mg\n0.621832 0.134503 0.621832 Mg\n0.134503 0.621832 0.621832 Mg\n0.621832 0.621832 0.621832 Mg\n0.378168 0.378168 0.865497 Mg\n0.378168 0.865497 0.378168 Mg\n0.865497 0.378168 0.378168 Mg\n0.378168 0.378168 0.378168 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 Sb\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"Mg",
"Sb"
],
"chemical_system": "La-Mg-Sb",
"density": 3.1696333800882748,
"density_atomic": 0.03781775155357982,
"volume": 793.2782560458755,
"volume_molar": 15.924111065851946,
"formula_full": "La6 Mg23 Sb1",
"formula_reduced": "La6Mg23Sb",
"formula_anonymous": "AB6C23",
"energy": -76.34131468,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:28.669000Z",
"spacegroup": 225
},
{
"id": "mp-1220845",
"created_at": "2022-09-04T14:39:12.701024Z",
"structure_string": "Na9 Sm1 Ge4 Se12\n1.0\n6.215508 7.156793 0.000000\n-6.215508 7.156793 0.000000\n0.000000 2.119317 7.727553\nNa Sm Ge Se\n9 1 4 12\ndirect\n0.653846 0.848193 0.747576 Na\n0.151807 0.346154 0.252424 Na\n0.343137 0.150549 0.752481 Na\n0.849451 0.656863 0.247519 Na\n0.003339 0.501644 0.746938 Na\n0.498356 0.996661 0.253062 Na\n0.072580 0.927420 0.500000 Na\n0.932009 0.067991 0.000000 Na\n0.425376 0.574624 0.500000 Na\n0.572028 0.427972 0.000000 Sm\n0.273814 0.779897 0.133190 Ge\n0.783914 0.278841 0.630342 Ge\n0.220103 0.726186 0.866810 Ge\n0.721159 0.216086 0.369658 Ge\n0.138215 0.634520 0.370410 Se\n0.633158 0.147105 0.873648 Se\n0.365480 0.861785 0.629590 Se\n0.852895 0.366842 0.126352 Se\n0.535492 0.709470 0.116822 Se\n0.034548 0.218863 0.623985 Se\n0.222232 0.034248 0.124065 Se\n0.712122 0.532479 0.637961 Se\n0.965752 0.777768 0.875935 Se\n0.467521 0.287878 0.362039 Se\n0.290530 0.464508 0.883178 Se\n0.781137 0.965452 0.376015 Se\n",
"nsites": 26,
"nelements": 4,
"elements": [
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"Sm",
"Ge",
"Se"
],
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"density_atomic": 0.03781867196010415,
"volume": 687.4910897830586,
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"formula_full": "Na9 Sm1 Ge4 Se12",
"formula_reduced": "Na9Sm(GeSe3)4",
"formula_anonymous": "AB4C9D12",
"energy": -107.26229342,
"energy_per_atom": -4.125472823846154,
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"updated_at": "2021-11-28T01:34:33.315000Z",
"spacegroup": 5
},
{
"id": "mp-1212672",
"created_at": "2022-09-04T14:43:10.345250Z",
"structure_string": "Gd12 B4 Br12\n1.0\n-5.698906 5.698906 5.698906\n5.698906 -5.698906 5.698906\n5.698906 5.698906 -5.698906\nGd B Br\n12 4 12\ndirect\n0.460460 0.480230 0.230230 Gd\n0.750000 0.230230 0.269770 Gd\n0.750000 0.019770 0.480230 Gd\n0.230230 0.460460 0.480230 Gd\n0.269770 0.750000 0.230230 Gd\n0.039540 0.269770 0.019770 Gd\n0.019770 0.039540 0.269770 Gd\n0.480230 0.750000 0.019770 Gd\n0.480230 0.230230 0.460460 Gd\n0.019770 0.480230 0.750000 Gd\n0.269770 0.019770 0.039540 Gd\n0.230230 0.269770 0.750000 Gd\n0.250000 0.250000 0.250000 B\n0.500000 0.000000 0.250000 B\n0.000000 0.250000 0.500000 B\n0.250000 0.500000 0.000000 B\n0.250000 0.757912 0.742088 Br\n0.515825 0.507912 0.757912 Br\n0.984175 0.742088 0.992088 Br\n0.742088 0.250000 0.757912 Br\n0.992088 0.984175 0.742088 Br\n0.250000 0.992088 0.507912 Br\n0.757912 0.515825 0.507912 Br\n0.507912 0.250000 0.992088 Br\n0.757912 0.742088 0.250000 Br\n0.742088 0.992088 0.984175 Br\n0.992088 0.507912 0.250000 Br\n0.507912 0.757912 0.515825 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"B",
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],
"chemical_system": "B-Br-Gd",
"density": 6.480014788587577,
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"volume": 740.345553138345,
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"formula_full": "Gd12 B4 Br12",
"formula_reduced": "Gd3BBr3",
"formula_anonymous": "AB3C3",
"energy": -257.99432645,
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"updated_at": "2021-11-28T01:36:13.467000Z",
"spacegroup": 214
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{
"id": "mp-2306",
"created_at": "2022-09-04T14:42:23.782826Z",
"structure_string": "La1 Mg3\n1.0\n0.000000 3.753443 3.753443\n3.753443 0.000000 3.753443\n3.753443 3.753443 0.000000\nLa Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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"volume": 105.75951992723085,
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"updated_at": "2021-11-28T01:35:44.658000Z",
"spacegroup": 225
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{
"id": "mp-619061",
"created_at": "2022-09-04T14:42:47.377491Z",
"structure_string": "Yb16 S24\n1.0\n-6.418249 6.418249 6.418249\n6.418249 -6.418249 6.418249\n6.418249 6.418249 -6.418249\nYb S\n16 24\ndirect\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.250000 0.547988 0.297988 Yb\n0.750000 0.952012 0.202012 Yb\n0.547988 0.297988 0.250000 Yb\n0.952012 0.202012 0.750000 Yb\n0.297988 0.250000 0.547988 Yb\n0.202012 0.750000 0.952012 Yb\n0.750000 0.452012 0.702012 Yb\n0.250000 0.047988 0.797988 Yb\n0.452012 0.702012 0.750000 Yb\n0.047988 0.797988 0.250000 Yb\n0.702012 0.750000 0.452012 Yb\n0.797988 0.250000 0.047988 Yb\n0.280045 0.763021 0.218363 S\n0.455342 0.736979 0.017024 S\n0.219955 0.438317 0.482976 S\n0.044658 0.061683 0.281637 S\n0.763021 0.218363 0.280045 S\n0.736979 0.017024 0.455342 S\n0.438317 0.482976 0.219955 S\n0.061683 0.281637 0.044658 S\n0.218363 0.280045 0.763021 S\n0.017024 0.455342 0.736979 S\n0.482976 0.219955 0.438317 S\n0.281637 0.044658 0.061683 S\n0.719955 0.236979 0.781637 S\n0.544658 0.263021 0.982976 S\n0.780045 0.561683 0.517024 S\n0.955342 0.938317 0.718363 S\n0.236979 0.781637 0.719955 S\n0.263021 0.982976 0.544658 S\n0.561683 0.517024 0.780045 S\n0.938317 0.718363 0.955342 S\n0.781637 0.719955 0.236979 S\n0.982976 0.544658 0.263021 S\n0.517024 0.780045 0.561683 S\n0.718363 0.955342 0.938317 S\n",
"nsites": 40,
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"elements": [
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"volume": 1057.571349186443,
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"formula_full": "Yb16 S24",
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"energy": -185.7520072,
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"spacegroup": 206
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{
"id": "mp-1218080",
"created_at": "2022-09-04T14:43:59.206229Z",
"structure_string": "Ta4 Ga1 Te6 Se2\n1.0\n-3.897178 3.981474 5.537594\n3.897178 -3.981474 5.537594\n3.897178 3.981474 -5.537594\nTa Ga Te Se\n4 1 6 2\ndirect\n0.614304 0.406276 0.208028 Ta\n0.198248 0.406276 0.791972 Ta\n0.598423 0.410812 0.812389 Ta\n0.598423 0.786033 0.187611 Ta\n0.008199 0.008199 0.000000 Ga\n0.859748 0.138332 0.721416 Te\n0.416917 0.138332 0.278584 Te\n0.864479 0.135578 0.271099 Te\n0.864479 0.593380 0.728901 Te\n0.356786 0.627395 0.270609 Te\n0.356786 0.086176 0.729391 Te\n0.370015 0.631604 0.738411 Se\n0.893193 0.631604 0.261589 Se\n",
"nsites": 13,
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"elements": [
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"volume": 343.6965945090828,
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"formula_full": "Ta4 Ga1 Te6 Se2",
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"energy": -85.86338684,
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"spacegroup": 44
},
{
"id": "mp-1188093",
"created_at": "2022-09-04T14:46:17.861891Z",
"structure_string": "Zr2 Tl4 Pb2 S8\n1.0\n4.154070 7.821041 0.000000\n-4.154070 7.821041 0.000000\n0.000000 2.231873 6.509906\nZr Tl Pb S\n2 4 2 8\ndirect\n0.123072 0.876928 0.750000 Zr\n0.876928 0.123072 0.250000 Zr\n0.124699 0.376224 0.733943 Tl\n0.623776 0.875301 0.766057 Tl\n0.875301 0.623776 0.266057 Tl\n0.376224 0.124699 0.233943 Tl\n0.624795 0.375205 0.750000 Pb\n0.375205 0.624795 0.250000 Pb\n0.007451 0.800200 0.502135 S\n0.199800 0.992548 0.997865 S\n0.992548 0.199800 0.497865 S\n0.800200 0.007452 0.002135 S\n0.233242 0.555075 0.963336 S\n0.444925 0.766758 0.536664 S\n0.766758 0.444925 0.036664 S\n0.555075 0.233242 0.463336 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Zr",
"Tl",
"Pb",
"S"
],
"chemical_system": "Pb-S-Tl-Zr",
"density": 6.559289238849965,
"density_atomic": 0.03782482228924937,
"volume": 423.0026483045115,
"volume_molar": 15.921134312140897,
"formula_full": "Zr2 Tl4 Pb2 S8",
"formula_reduced": "ZrTl2PbS4",
"formula_anonymous": "ABC2D4",
"energy": -85.13639717,
"energy_per_atom": -5.321024823125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.11239717,
"band_gap": 0.9547,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002476,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.117000Z",
"spacegroup": 15
},
{
"id": "mp-19886",
"created_at": "2022-09-04T14:43:59.669918Z",
"structure_string": "Th1 Sn1 Pt1\n1.0\n0.000000 3.410108 3.410108\n3.410108 0.000000 3.410108\n3.410108 3.410108 0.000000\nTh Sn Pt\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 Sn\n0.250000 0.250000 0.250000 Pt\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Th",
"Sn",
"Pt"
],
"chemical_system": "Pt-Sn-Th",
"density": 11.428092368429947,
"density_atomic": 0.03782568994834246,
"volume": 79.31117724744797,
"volume_molar": 15.920769107514703,
"formula_full": "Th1 Sn1 Pt1",
"formula_reduced": "ThSnPt",
"formula_anonymous": "ABC",
"energy": -20.71111184,
"energy_per_atom": -6.903703946666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.71111184,
"band_gap": 0.6738,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.106000Z",
"spacegroup": 216
}
]
}