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{
"id": "mp-1194047",
"created_at": "2022-09-04T14:44:22.321282Z",
"structure_string": "Yb2 Zn26\n1.0\n0.000000 6.108051 6.108051\n6.108051 0.000000 6.108051\n6.108051 6.108051 0.000000\nYb Zn\n2 26\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.801461 0.559186 0.198539 Zn\n0.198539 0.440814 0.801461 Zn\n0.559186 0.801461 0.440814 Zn\n0.440814 0.198539 0.559186 Zn\n0.301461 0.940814 0.698539 Zn\n0.698539 0.059186 0.301461 Zn\n0.940814 0.301461 0.059186 Zn\n0.059186 0.698539 0.940814 Zn\n0.198539 0.801461 0.559186 Zn\n0.801461 0.198539 0.440814 Zn\n0.440814 0.559186 0.801461 Zn\n0.559186 0.440814 0.198539 Zn\n0.698539 0.301461 0.940814 Zn\n0.301461 0.698539 0.059186 Zn\n0.059186 0.940814 0.301461 Zn\n0.940814 0.059186 0.698539 Zn\n0.559186 0.198539 0.801461 Zn\n0.440814 0.801461 0.198539 Zn\n0.801461 0.440814 0.559186 Zn\n0.198539 0.559186 0.440814 Zn\n0.940814 0.698539 0.301461 Zn\n0.059186 0.301461 0.698539 Zn\n0.301461 0.059186 0.940814 Zn\n0.698539 0.940814 0.059186 Zn\n",
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{
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"created_at": "2022-09-04T14:44:20.776295Z",
"structure_string": "Ta12 Cl36\n1.0\n0.000000 10.048551 10.048551\n10.048551 0.000000 10.048551\n10.048551 10.048551 0.000000\nTa Cl\n12 36\ndirect\n0.608840 0.608840 0.391160 Ta\n0.391160 0.391160 0.608840 Ta\n0.608840 0.391160 0.608840 Ta\n0.391160 0.608840 0.391160 Ta\n0.391160 0.608840 0.608840 Ta\n0.608840 0.391160 0.391160 Ta\n0.641160 0.641160 0.858840 Ta\n0.858840 0.858840 0.641160 Ta\n0.641160 0.858840 0.641160 Ta\n0.858840 0.641160 0.858840 Ta\n0.858840 0.641160 0.641160 Ta\n0.641160 0.858840 0.858840 Ta\n0.728150 0.728150 0.271850 Cl\n0.271850 0.271850 0.728150 Cl\n0.728150 0.271850 0.728150 Cl\n0.271850 0.728150 0.271850 Cl\n0.271850 0.728150 0.728150 Cl\n0.728150 0.271850 0.271850 Cl\n0.521850 0.521850 0.978150 Cl\n0.978150 0.978150 0.521850 Cl\n0.521850 0.978150 0.521850 Cl\n0.978150 0.521850 0.978150 Cl\n0.978150 0.521850 0.521850 Cl\n0.521850 0.978150 0.978150 Cl\n0.742342 0.258613 0.499523 Cl\n0.258613 0.742342 0.499523 Cl\n0.499523 0.499523 0.742342 Cl\n0.499523 0.499523 0.258613 Cl\n0.258613 0.499523 0.742342 Cl\n0.742342 0.499523 0.258613 Cl\n0.499523 0.742342 0.499523 Cl\n0.499523 0.258613 0.499523 Cl\n0.499523 0.742342 0.258613 Cl\n0.499523 0.258613 0.742342 Cl\n0.742342 0.499523 0.499523 Cl\n0.258613 0.499523 0.499523 Cl\n0.507658 0.991387 0.750477 Cl\n0.991387 0.507658 0.750477 Cl\n0.750477 0.750477 0.507658 Cl\n0.750477 0.750477 0.991387 Cl\n0.991387 0.750477 0.507658 Cl\n0.507658 0.750477 0.991387 Cl\n0.750477 0.507658 0.750477 Cl\n0.750477 0.991387 0.750477 Cl\n0.750477 0.507658 0.991387 Cl\n0.750477 0.991387 0.507658 Cl\n0.507658 0.750477 0.750477 Cl\n0.991387 0.750477 0.750477 Cl\n",
"nsites": 48,
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"elements": [
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],
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"density": 2.8212141320433544,
"density_atomic": 0.02365379989944912,
"volume": 2029.2722608648553,
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"formula_full": "Ta12 Cl36",
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"updated_at": "2021-11-28T01:36:33.084000Z",
"spacegroup": 227
},
{
"id": "mp-1187837",
"created_at": "2022-09-04T14:44:47.232887Z",
"structure_string": "Yb2 Ce6\n1.0\n3.564758 -6.174342 0.000000\n3.564758 6.174342 0.000000\n0.000000 0.000000 5.660503\nYb Ce\n2 6\ndirect\n0.333333 0.666667 0.750000 Yb\n0.666667 0.333333 0.250000 Yb\n0.159658 0.319317 0.250000 Ce\n0.680683 0.840342 0.250000 Ce\n0.159658 0.840342 0.250000 Ce\n0.840342 0.680683 0.750000 Ce\n0.319317 0.159658 0.750000 Ce\n0.840342 0.159658 0.750000 Ce\n",
"nsites": 8,
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"density": 7.908827405401269,
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"volume": 249.17573873940103,
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"formula_full": "Yb2 Ce6",
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"energy": -36.78451276,
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{
"id": "mp-705846",
"created_at": "2022-09-04T14:44:25.491036Z",
"structure_string": "Cu2 H32 Cl4 O32\n1.0\n12.706984 0.000000 0.000000\n0.000000 6.454584 0.000000\n0.000000 2.642641 9.010449\nCu H Cl O\n2 32 4 32\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.558978 0.315926 0.597921 H\n0.058978 0.684074 0.902079 H\n0.441022 0.684074 0.402079 H\n0.941022 0.315926 0.097921 H\n0.636830 0.313706 0.467083 H\n0.136830 0.686294 0.032917 H\n0.363170 0.686294 0.532917 H\n0.863170 0.313706 0.967083 H\n0.404205 0.954294 0.764319 H\n0.904205 0.045706 0.735681 H\n0.595795 0.045706 0.235681 H\n0.095795 0.954294 0.264319 H\n0.320470 0.012382 0.634687 H\n0.820470 0.987618 0.865313 H\n0.679530 0.987618 0.365313 H\n0.179530 0.012382 0.134687 H\n0.628349 0.895714 0.749948 H\n0.128349 0.104286 0.750052 H\n0.371651 0.104286 0.250052 H\n0.871651 0.895714 0.249948 H\n0.597630 0.678482 0.713521 H\n0.097630 0.321518 0.786479 H\n0.402370 0.321518 0.286479 H\n0.902370 0.678482 0.213521 H\n0.081283 0.368857 0.338812 H\n0.581283 0.631143 0.161188 H\n0.918717 0.631143 0.661188 H\n0.418717 0.368857 0.838812 H\n0.197175 0.402777 0.287409 H\n0.697175 0.597223 0.212591 H\n0.802825 0.597223 0.712591 H\n0.302825 0.402777 0.787409 H\n0.860033 0.256173 0.409036 Cl\n0.360033 0.743827 0.090964 Cl\n0.139967 0.743827 0.590964 Cl\n0.639967 0.256173 0.909036 Cl\n0.769301 0.394810 0.412506 O\n0.269301 0.605190 0.087494 O\n0.230699 0.605190 0.587494 O\n0.730699 0.394810 0.912506 O\n0.927824 0.369342 0.281488 O\n0.427824 0.630658 0.218512 O\n0.072176 0.630658 0.718512 O\n0.572176 0.369342 0.781488 O\n0.921808 0.217290 0.543074 O\n0.421808 0.782710 0.956926 O\n0.078192 0.782710 0.456926 O\n0.578192 0.217290 0.043074 O\n0.822886 0.052047 0.386389 O\n0.322886 0.947953 0.113611 O\n0.177114 0.947953 0.613611 O\n0.677114 0.052047 0.886389 O\n0.562453 0.292226 0.498676 O\n0.062453 0.707774 0.001324 O\n0.437547 0.707774 0.501324 O\n0.937547 0.292226 0.998676 O\n0.393544 0.037522 0.659747 O\n0.893544 0.962478 0.840253 O\n0.606456 0.962478 0.340253 O\n0.106456 0.037522 0.159747 O\n0.615885 0.830742 0.668580 O\n0.115885 0.169258 0.831420 O\n0.384115 0.169258 0.331420 O\n0.884115 0.830742 0.168580 O\n0.153449 0.356175 0.375370 O\n0.653449 0.643825 0.124630 O\n0.846551 0.643825 0.624630 O\n0.346551 0.356175 0.875370 O\n",
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],
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"density_atomic": 0.09471982063550652,
"volume": 739.0216697027814,
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"formula_full": "Cu2 H32 Cl4 O32",
"formula_reduced": "CuH16(ClO8)2",
"formula_anonymous": "AB2C16D16",
"energy": -351.42102611,
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"spacegroup": 14
},
{
"id": "mp-1225835",
"created_at": "2022-09-04T14:44:25.405865Z",
"structure_string": "Cu4 S2\n1.0\n3.407927 2.021288 0.000000\n-3.407927 2.021288 0.000000\n0.000000 0.372946 7.287599\nCu S\n4 2\ndirect\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.014302 0.985698 0.250000 Cu\n0.985698 0.014302 0.750000 Cu\n0.366372 0.633628 0.250000 S\n0.633628 0.366372 0.750000 S\n",
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"formula_full": "Cu4 S2",
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{
"id": "mp-1080177",
"created_at": "2022-09-04T14:44:25.426030Z",
"structure_string": "Pu3 Al3 Ni3\n1.0\n3.233023 -5.599761 0.000000\n3.233023 5.599761 0.000000\n0.000000 0.000000 4.095225\nPu Al Ni\n3 3 3\ndirect\n0.427458 0.000000 0.500000 Pu\n0.000000 0.427458 0.500000 Pu\n0.572542 0.572542 0.500000 Pu\n0.760057 0.000000 0.000000 Al\n0.000000 0.760057 0.000000 Al\n0.239943 0.239943 0.000000 Al\n0.333333 0.666667 0.000000 Ni\n0.666667 0.333333 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n",
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"formula_full": "Pu3 Al3 Ni3",
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{
"id": "mp-781108",
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"structure_string": "Na8 Mn4 As2 C8 O32\n1.0\n5.189775 8.728569 0.315119\n-4.738789 8.778365 0.247405\n-5.189775 2.902125 8.238015\nNa Mn As C O\n8 4 2 8 32\ndirect\n0.088855 0.822290 0.838855 Na\n0.084558 0.250000 0.834558 Na\n0.334558 0.750000 0.584558 Na\n0.338855 0.322290 0.588855 Na\n0.661145 0.677710 0.411145 Na\n0.665442 0.250000 0.415442 Na\n0.915442 0.750000 0.165441 Na\n0.911145 0.177710 0.161145 Na\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.125000 0.750000 0.375000 As\n0.875000 0.250000 0.625000 As\n0.359947 0.928508 0.776722 C\n0.276722 0.428508 0.859947 C\n0.711546 0.928508 0.794770 C\n0.705230 0.571492 0.788454 C\n0.294770 0.428508 0.211546 C\n0.288454 0.071492 0.205230 C\n0.723278 0.571492 0.140054 C\n0.640053 0.071492 0.223278 C\n0.353802 0.787858 0.888575 O\n0.056937 0.897382 0.437729 O\n0.369236 0.947544 0.640905 O\n0.140905 0.447544 0.869236 O\n0.683219 0.947544 0.911551 O\n0.300115 0.547655 0.849200 O\n0.045681 0.897382 0.164889 O\n0.062271 0.602618 0.443063 O\n0.396856 0.952345 0.347771 O\n0.588449 0.552456 0.816781 O\n0.388575 0.287858 0.853802 O\n0.335111 0.602618 0.454319 O\n0.858341 0.787858 0.823567 O\n0.676433 0.712142 0.641659 O\n0.349200 0.047656 0.800115 O\n0.152229 0.547655 0.103144 O\n0.847771 0.452344 0.896856 O\n0.650800 0.952345 0.199885 O\n0.323567 0.287858 0.358341 O\n0.141659 0.212142 0.176433 O\n0.664889 0.397382 0.545681 O\n0.611425 0.712142 0.146198 O\n0.411551 0.447544 0.183220 O\n0.603144 0.047656 0.652229 O\n0.937729 0.397382 0.556937 O\n0.954319 0.102618 0.835111 O\n0.699885 0.452344 0.150800 O\n0.316781 0.052456 0.088449 O\n0.859095 0.552456 0.130764 O\n0.630764 0.052456 0.359095 O\n0.943063 0.102618 0.562271 O\n0.646198 0.212142 0.111425 O\n",
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{
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{
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