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{
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{
"id": "mp-1237277",
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"structure_string": "Ca2 B4 H16\n1.0\n4.440631 3.738668 0.000000\n-4.440631 3.738668 0.000000\n0.000000 3.709928 6.809066\nCa B H\n2 4 16\ndirect\n0.641841 0.358159 0.250000 Ca\n0.358159 0.641841 0.750000 Ca\n0.827640 0.555821 0.831034 B\n0.444179 0.172360 0.668966 B\n0.172360 0.444179 0.168966 B\n0.555821 0.827640 0.331034 B\n0.775184 0.713524 0.715029 H\n0.286476 0.224816 0.784971 H\n0.224816 0.286476 0.284971 H\n0.713524 0.775184 0.215029 H\n0.914875 0.666012 0.920723 H\n0.333988 0.085125 0.579277 H\n0.085125 0.333988 0.079277 H\n0.666012 0.914875 0.420723 H\n0.627793 0.356298 0.556699 H\n0.643702 0.372207 0.943301 H\n0.372207 0.643702 0.443301 H\n0.356298 0.627793 0.056699 H\n0.980407 0.473168 0.738746 H\n0.526832 0.019593 0.761254 H\n0.019593 0.526832 0.261254 H\n0.473168 0.980407 0.238746 H\n",
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{
"id": "mp-570630",
"created_at": "2022-09-04T14:44:29.735692Z",
"structure_string": "Tb2 In16 Pt7\n1.0\n6.180146 -10.135960 0.000000\n6.180146 10.135960 0.000000\n0.000000 0.000000 4.466150\nTb In Pt\n2 16 7\ndirect\n0.831186 0.831186 0.500000 Tb\n0.168814 0.168814 0.500000 Tb\n0.141292 0.588303 0.000000 In\n0.367834 0.367834 0.000000 In\n0.588303 0.141292 0.000000 In\n0.256534 0.482857 0.500000 In\n0.743466 0.517143 0.500000 In\n0.858708 0.411697 0.000000 In\n0.961669 0.287221 0.500000 In\n0.287221 0.961669 0.500000 In\n0.712779 0.038331 0.500000 In\n0.632166 0.632166 0.000000 In\n0.482857 0.256534 0.500000 In\n0.926914 0.073086 0.000000 In\n0.517143 0.743466 0.500000 In\n0.038331 0.712779 0.500000 In\n0.073086 0.926914 0.000000 In\n0.411697 0.858708 0.000000 In\n0.884372 0.666640 0.000000 Pt\n0.666640 0.884372 0.000000 Pt\n0.115628 0.333360 0.000000 Pt\n0.275665 0.724335 0.500000 Pt\n0.724335 0.275665 0.500000 Pt\n0.500000 0.500000 0.500000 Pt\n0.333360 0.115628 0.000000 Pt\n",
"nsites": 25,
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"elements": [
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"density": 10.44791945804292,
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"formula_full": "Tb2 In16 Pt7",
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"formula_anonymous": "A2B7C16",
"energy": -108.49700481,
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"spacegroup": 65
},
{
"id": "mp-622199",
"created_at": "2022-09-04T14:44:18.466480Z",
"structure_string": "K4 Cu4 P8 Se20\n1.0\n7.857222 0.000000 0.000000\n0.000000 10.764850 0.000000\n0.000000 6.824645 11.425954\nK Cu P Se\n4 4 8 20\ndirect\n0.626414 0.620387 0.778580 K\n0.373586 0.379613 0.221420 K\n0.873586 0.620387 0.278580 K\n0.126414 0.379613 0.721420 K\n0.336666 0.852598 0.330512 Cu\n0.836666 0.147402 0.169488 Cu\n0.163334 0.852598 0.830512 Cu\n0.663334 0.147402 0.669488 Cu\n0.651965 0.195075 0.921540 P\n0.934484 0.828571 0.457155 P\n0.065516 0.171429 0.542845 P\n0.848035 0.195075 0.421540 P\n0.348035 0.804925 0.078460 P\n0.151965 0.804925 0.578460 P\n0.565516 0.828571 0.957155 P\n0.434484 0.171429 0.042845 P\n0.690033 0.619466 0.034820 Se\n0.564114 0.305249 0.740296 Se\n0.132350 0.707299 0.038975 Se\n0.467905 0.929075 0.775280 Se\n0.190033 0.380534 0.465180 Se\n0.367650 0.707299 0.538975 Se\n0.309967 0.380534 0.965180 Se\n0.967905 0.070925 0.724720 Se\n0.757012 0.964463 0.991813 Se\n0.257012 0.035537 0.508187 Se\n0.867650 0.292701 0.961025 Se\n0.742988 0.964463 0.491813 Se\n0.064114 0.694751 0.759704 Se\n0.032095 0.929075 0.275280 Se\n0.632350 0.292701 0.461025 Se\n0.435886 0.694751 0.259704 Se\n0.935886 0.305249 0.240296 Se\n0.532095 0.070925 0.224720 Se\n0.242988 0.035537 0.008187 Se\n0.809967 0.619466 0.534820 Se\n",
"nsites": 36,
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"elements": [
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"P",
"Se"
],
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"density": 3.84464040094824,
"density_atomic": 0.03725057859745351,
"volume": 966.4279416712469,
"volume_molar": 16.166569719836996,
"formula_full": "K4 Cu4 P8 Se20",
"formula_reduced": "KCuP2Se5",
"formula_anonymous": "ABC2D5",
"energy": -156.23326834,
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"spacegroup": 14
},
{
"id": "mp-1186896",
"created_at": "2022-09-04T14:47:22.434500Z",
"structure_string": "Re1 Ag3\n1.0\n0.000000 3.256491 3.256491\n3.256491 0.000000 3.256491\n3.256491 3.256491 0.000000\nRe Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Re\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.500000 0.500000 0.500000 Ag\n",
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"volume": 69.06843926705116,
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"formula_full": "Re1 Ag3",
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"updated_at": "2021-11-28T01:38:03.974000Z",
"spacegroup": 225
},
{
"id": "mp-1193829",
"created_at": "2022-09-04T14:46:39.754541Z",
"structure_string": "Sb4 Xe2 F24\n1.0\n7.432890 0.000000 0.000000\n0.000000 9.700974 0.000000\n-2.338917 0.000000 8.060223\nSb Xe F\n4 2 24\ndirect\n0.046061 0.947078 0.142301 Sb\n0.953939 0.447078 0.857699 Sb\n0.691452 0.714132 0.303689 Sb\n0.308548 0.214132 0.696311 Sb\n0.686022 0.214815 0.289994 Xe\n0.313978 0.714815 0.710006 Xe\n0.866691 0.794234 0.163942 F\n0.133309 0.294234 0.836058 F\n0.207200 0.096556 0.138413 F\n0.792800 0.596556 0.861587 F\n0.201029 0.878201 0.344101 F\n0.798971 0.378201 0.655899 F\n0.146312 0.825924 0.012829 F\n0.853688 0.325924 0.987171 F\n0.489376 0.349617 0.299757 F\n0.510624 0.849617 0.700243 F\n0.855724 0.006436 0.955640 F\n0.144276 0.506436 0.044360 F\n0.535276 0.646186 0.429299 F\n0.464724 0.146186 0.570701 F\n0.837865 0.551195 0.322619 F\n0.162135 0.051195 0.677381 F\n0.871568 0.789161 0.490031 F\n0.128432 0.289161 0.509969 F\n0.539861 0.650298 0.095889 F\n0.460139 0.150298 0.904111 F\n0.919434 0.059238 0.281996 F\n0.080566 0.559238 0.718004 F\n0.573435 0.889458 0.259820 F\n0.426565 0.389458 0.740180 F\n",
"nsites": 30,
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"elements": [
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],
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"formula_full": "Sb4 Xe2 F24",
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"energy": -130.18922113,
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"updated_at": "2021-11-28T01:37:43.294000Z",
"spacegroup": 4
},
{
"id": "mp-779502",
"created_at": "2022-09-04T14:41:47.312064Z",
"structure_string": "Na24 Cu8 O16\n1.0\n7.867531 0.000000 0.000000\n0.000000 7.867531 0.000000\n0.000000 0.000000 11.582274\nNa Cu O\n24 8 16\ndirect\n0.015162 0.984838 0.750000 Na\n0.026298 0.554945 0.748396 Na\n0.047798 0.047798 0.500000 Na\n0.054945 0.473702 0.498396 Na\n0.150795 0.264664 0.895344 Na\n0.235336 0.650795 0.145344 Na\n0.264664 0.150795 0.104656 Na\n0.349205 0.764664 0.354656 Na\n0.445055 0.973702 0.751604 Na\n0.452202 0.547798 0.750000 Na\n0.473702 0.054945 0.501604 Na\n0.484838 0.484838 0.500000 Na\n0.515162 0.515162 0.000000 Na\n0.526298 0.945055 0.001604 Na\n0.547798 0.452202 0.250000 Na\n0.554945 0.026298 0.251604 Na\n0.650795 0.235336 0.854656 Na\n0.735336 0.849205 0.604656 Na\n0.764664 0.349205 0.645344 Na\n0.849205 0.735336 0.395344 Na\n0.945055 0.526298 0.998396 Na\n0.952202 0.952202 0.000000 Na\n0.973702 0.445055 0.248396 Na\n0.984838 0.015162 0.250000 Na\n0.235563 0.764343 0.591331 Cu\n0.235657 0.764437 0.908669 Cu\n0.264343 0.264437 0.341331 Cu\n0.264437 0.264343 0.658669 Cu\n0.735563 0.735657 0.158669 Cu\n0.735657 0.735563 0.841331 Cu\n0.764343 0.235563 0.408669 Cu\n0.764437 0.235657 0.091331 Cu\n0.006013 0.761455 0.588296 O\n0.034721 0.266009 0.666001 O\n0.233991 0.534721 0.916001 O\n0.238545 0.993987 0.911704 O\n0.261455 0.493987 0.338296 O\n0.266009 0.034721 0.333999 O\n0.465279 0.766009 0.583999 O\n0.493987 0.261455 0.661704 O\n0.506013 0.738545 0.161704 O\n0.534721 0.233991 0.083999 O\n0.733991 0.965279 0.833999 O\n0.738545 0.506013 0.838296 O\n0.761455 0.006013 0.411704 O\n0.766009 0.465279 0.416001 O\n0.965279 0.733991 0.166001 O\n0.993987 0.238545 0.088296 O\n",
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"formula_full": "Na24 Cu8 O16",
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"spacegroup": 92
},
{
"id": "mp-1203215",
"created_at": "2022-09-04T14:41:07.592780Z",
"structure_string": "K8 Mn4 B16 H64\n1.0\n8.240417 0.000000 0.000000\n0.000000 10.262332 0.000000\n-5.990939 0.000000 12.721756\nK Mn B H\n8 4 16 64\ndirect\n0.285646 0.143370 0.061116 K\n0.285646 0.356630 0.561116 K\n0.714354 0.856630 0.938884 K\n0.714354 0.643370 0.438884 K\n0.017502 0.985480 0.704858 K\n0.017502 0.514520 0.204858 K\n0.982498 0.014520 0.295142 K\n0.982498 0.485480 0.795142 K\n0.645397 0.287492 0.917320 Mn\n0.645397 0.212508 0.417320 Mn\n0.354603 0.712508 0.082680 Mn\n0.354603 0.787492 0.582680 Mn\n0.147002 0.827299 0.133770 B\n0.147002 0.672701 0.633770 B\n0.852998 0.172701 0.866230 B\n0.852998 0.327299 0.366230 B\n0.305299 0.225410 0.308380 B\n0.305299 0.274590 0.808380 B\n0.694701 0.774590 0.691620 B\n0.694701 0.725410 0.191620 B\n0.712944 0.151428 0.072299 B\n0.712944 0.348572 0.572299 B\n0.287056 0.848572 0.927701 B\n0.287056 0.651428 0.427701 B\n0.708921 0.991517 0.421185 B\n0.708921 0.508483 0.921185 B\n0.291079 0.008483 0.578815 B\n0.291079 0.491517 0.078815 B\n0.095727 0.775464 0.045666 H\n0.095727 0.724536 0.545666 H\n0.904273 0.224536 0.954334 H\n0.904273 0.275464 0.454334 H\n0.275685 0.766144 0.199153 H\n0.275685 0.733856 0.699153 H\n0.724315 0.233856 0.800847 H\n0.724315 0.266144 0.300847 H\n0.023245 0.819023 0.159413 H\n0.023245 0.680977 0.659413 H\n0.976755 0.180977 0.840587 H\n0.976755 0.319023 0.340587 H\n0.192314 0.939301 0.131003 H\n0.192314 0.560699 0.631003 H\n0.807686 0.060699 0.868997 H\n0.807686 0.439301 0.368997 H\n0.177890 0.244282 0.222994 H\n0.177890 0.255718 0.722994 H\n0.822110 0.755718 0.777006 H\n0.822110 0.744282 0.277006 H\n0.287537 0.288486 0.376434 H\n0.287537 0.211514 0.876434 H\n0.712463 0.711514 0.623566 H\n0.712463 0.788486 0.123566 H\n0.437505 0.268838 0.295239 H\n0.437505 0.231162 0.795239 H\n0.562495 0.731162 0.704761 H\n0.562495 0.768838 0.204761 H\n0.323816 0.109597 0.329750 H\n0.323816 0.390403 0.829750 H\n0.676184 0.890403 0.670250 H\n0.676184 0.609597 0.170250 H\n0.579848 0.133444 0.987370 H\n0.579848 0.366556 0.487370 H\n0.420152 0.866556 0.012630 H\n0.420152 0.633444 0.512630 H\n0.828121 0.071885 0.080403 H\n0.828121 0.428115 0.580403 H\n0.171879 0.928115 0.919597 H\n0.171879 0.571885 0.419597 H\n0.665521 0.144828 0.143201 H\n0.665521 0.355172 0.643201 H\n0.334479 0.855172 0.856799 H\n0.334479 0.644828 0.356799 H\n0.775690 0.262687 0.074822 H\n0.775690 0.237313 0.574822 H\n0.224310 0.737313 0.925178 H\n0.224310 0.762687 0.425178 H\n0.661062 0.055362 0.338464 H\n0.661062 0.444638 0.838464 H\n0.338938 0.944638 0.661536 H\n0.338938 0.555362 0.161536 H\n0.622800 0.027589 0.470546 H\n0.622800 0.472411 0.970546 H\n0.377200 0.972411 0.529454 H\n0.377200 0.527589 0.029454 H\n0.869352 0.005540 0.473977 H\n0.869352 0.494460 0.973977 H\n0.130648 0.994460 0.526023 H\n0.130648 0.505540 0.026023 H\n0.666145 0.880830 0.391348 H\n0.666145 0.619170 0.891348 H\n0.333855 0.119170 0.608652 H\n0.333855 0.380830 0.108652 H\n",
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{
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{
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}