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{
"id": "mp-569911",
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"structure_string": "Cr8 B8 Ir4\n1.0\n1.444884 -5.046867 0.000000\n1.444884 5.046867 0.000000\n0.000000 0.000000 13.462898\nCr B Ir\n8 8 4\ndirect\n0.825283 0.174717 0.941508 Cr\n0.001618 0.998382 0.750000 Cr\n0.998382 0.001618 0.250000 Cr\n0.268764 0.731236 0.250000 Cr\n0.731236 0.268764 0.750000 Cr\n0.174717 0.825283 0.058492 Cr\n0.174717 0.825283 0.441508 Cr\n0.825283 0.174717 0.558492 Cr\n0.798131 0.201869 0.369720 B\n0.798131 0.201869 0.130280 B\n0.201869 0.798131 0.630280 B\n0.635175 0.364825 0.318327 B\n0.364825 0.635175 0.681673 B\n0.635175 0.364825 0.181673 B\n0.201869 0.798131 0.869720 B\n0.364825 0.635175 0.818327 B\n0.443854 0.556146 0.411004 Ir\n0.443854 0.556146 0.088996 Ir\n0.556146 0.443854 0.911004 Ir\n0.556146 0.443854 0.588996 Ir\n",
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{
"id": "mp-1188995",
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"structure_string": "Cr8 B8 Ir4\n1.0\n2.905622 0.000000 0.000000\n0.000000 7.207254 0.000000\n0.000000 0.000000 9.332980\nCr B Ir\n8 8 4\ndirect\n0.500000 0.807814 0.138606 Cr\n0.500000 0.192186 0.861394 Cr\n0.000000 0.692186 0.638606 Cr\n0.000000 0.307814 0.361394 Cr\n0.500000 0.564417 0.860511 Cr\n0.500000 0.435583 0.139489 Cr\n0.000000 0.935583 0.360511 Cr\n0.000000 0.064417 0.639489 Cr\n0.500000 0.116366 0.463002 B\n0.500000 0.883634 0.536998 B\n0.000000 0.383634 0.963002 B\n0.000000 0.616366 0.036998 B\n0.500000 0.123900 0.272546 B\n0.500000 0.876100 0.727454 B\n0.000000 0.376100 0.772546 B\n0.000000 0.623900 0.227454 B\n0.500000 0.623814 0.394642 Ir\n0.500000 0.376186 0.605358 Ir\n0.000000 0.876186 0.894642 Ir\n0.000000 0.123814 0.105358 Ir\n",
"nsites": 20,
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"elements": [
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"volume": 195.44712128217836,
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"formula_full": "Cr8 B8 Ir4",
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"updated_at": "2021-11-28T01:35:08.690000Z",
"spacegroup": 58
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{
"id": "mp-15809",
"created_at": "2022-09-04T14:42:17.358441Z",
"structure_string": "Cr4 B2\n1.0\n-2.569586 2.569586 2.141157\n2.569586 -2.569586 2.141157\n2.569586 2.569586 -2.141157\nCr B\n4 2\ndirect\n0.333876 0.166124 0.500000 Cr\n0.833876 0.333876 0.167752 Cr\n0.666124 0.833876 0.500000 Cr\n0.166124 0.666124 0.832248 Cr\n0.750000 0.750000 0.000000 B\n0.250000 0.250000 0.000000 B\n",
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"elements": [
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"formula_full": "Cr4 B2",
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"updated_at": "2021-11-28T01:35:44.098000Z",
"spacegroup": 140
},
{
"id": "mp-569424",
"created_at": "2022-09-04T14:48:31.718340Z",
"structure_string": "Cr8 B4\n1.0\n0.000000 3.670955 7.299867\n2.109113 0.000000 7.299867\n2.109113 3.670955 0.000000\nCr B\n8 4\ndirect\n0.333049 0.333049 0.166951 Cr\n0.916951 0.916951 0.083049 Cr\n0.915538 0.584462 0.915538 Cr\n0.083049 0.083049 0.916951 Cr\n0.334462 0.665538 0.334462 Cr\n0.584462 0.915538 0.584462 Cr\n0.166951 0.166951 0.333049 Cr\n0.665538 0.334462 0.665538 Cr\n0.374623 0.374623 0.625377 B\n0.624623 0.624623 0.875377 B\n0.625377 0.625377 0.374623 B\n0.875377 0.875377 0.624623 B\n",
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"elements": [
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"density": 6.7458896065475535,
"density_atomic": 0.10615914044928036,
"volume": 113.03784063448816,
"volume_molar": 5.672748229227795,
"formula_full": "Cr8 B4",
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"energy": -108.40362525,
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{
"id": "mp-676270",
"created_at": "2022-09-04T14:45:36.742499Z",
"structure_string": "Cr2 As1 Se1\n1.0\n1.937635 -3.356082 0.000000\n1.937635 3.356082 0.000000\n0.000000 0.000000 4.854822\nCr As Se\n2 1 1\ndirect\n0.000000 0.000000 0.728632 Cr\n0.000000 0.000000 0.271368 Cr\n0.666667 0.333333 0.500000 As\n0.333333 0.666667 0.000000 Se\n",
"nsites": 4,
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"elements": [
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"density": 6.781854629636582,
"density_atomic": 0.06335080680184345,
"volume": 63.1404744774869,
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"formula_full": "Cr2 As1 Se1",
"formula_reduced": "Cr2AsSe",
"formula_anonymous": "ABC2",
"energy": -27.978846500000003,
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"updated_at": "2021-11-28T01:37:11.726000Z",
"spacegroup": 187
},
{
"id": "mp-38021",
"created_at": "2022-09-04T14:48:20.642131Z",
"structure_string": "Cr2 As1 Se1\n1.0\n3.766159 0.000000 0.000000\n-1.883079 3.261589 0.000000\n0.000000 0.000000 6.234445\nCr As Se\n2 1 1\ndirect\n0.000000 0.000000 0.992003 Cr\n0.000000 0.000000 0.507997 Cr\n0.666667 0.333333 0.750000 As\n0.333333 0.666667 0.250000 Se\n",
"nsites": 4,
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"density": 5.591529681788527,
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"formula_full": "Cr2 As1 Se1",
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"updated_at": "2021-11-28T01:39:36.755000Z",
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{
"id": "mp-705033",
"created_at": "2022-09-04T14:48:10.390753Z",
"structure_string": "Cr8 As4 C40 Cl4 O40\n1.0\n11.611080 0.000000 0.000000\n0.000000 7.101971 0.000000\n0.000000 6.661279 20.622568\nCr As C Cl O\n8 4 40 4 40\ndirect\n0.644558 0.134359 0.285693 Cr\n0.744475 0.757359 0.980089 Cr\n0.244475 0.242641 0.519911 Cr\n0.255525 0.242641 0.019911 Cr\n0.755525 0.757359 0.480089 Cr\n0.855442 0.134359 0.785693 Cr\n0.144558 0.865641 0.214307 Cr\n0.355442 0.865641 0.714307 Cr\n0.265630 0.999018 0.123266 As\n0.765630 0.000982 0.376734 As\n0.734370 0.000982 0.876734 As\n0.234370 0.999018 0.623266 As\n0.462673 0.789221 0.658388 C\n0.751227 0.554460 0.938443 C\n0.757818 0.953919 0.525378 C\n0.572000 0.879554 0.306222 C\n0.250476 0.950283 0.769508 C\n0.742182 0.953919 0.025378 C\n0.537327 0.210779 0.341612 C\n0.958494 0.241900 0.714547 C\n0.277035 0.615083 0.734289 C\n0.909034 0.771571 0.974398 C\n0.928000 0.879554 0.806222 C\n0.249524 0.950283 0.269508 C\n0.742417 0.556159 0.562132 C\n0.257818 0.046081 0.974622 C\n0.757583 0.556159 0.062132 C\n0.242417 0.443841 0.937868 C\n0.920489 0.739939 0.485040 C\n0.748773 0.554460 0.438443 C\n0.750476 0.049717 0.730492 C\n0.037327 0.789221 0.158388 C\n0.722965 0.384917 0.265711 C\n0.222965 0.615083 0.234289 C\n0.041506 0.758100 0.285453 C\n0.428000 0.120446 0.693778 C\n0.777035 0.384917 0.765711 C\n0.251227 0.445540 0.561557 C\n0.579511 0.739939 0.985040 C\n0.079511 0.260061 0.514960 C\n0.458494 0.758100 0.785453 C\n0.541506 0.241900 0.214547 C\n0.072000 0.120446 0.193778 C\n0.749524 0.049717 0.230492 C\n0.420489 0.260061 0.014960 C\n0.257583 0.443841 0.437868 C\n0.962673 0.210779 0.841612 C\n0.090966 0.228429 0.025602 C\n0.590966 0.771571 0.474398 C\n0.242182 0.046081 0.474622 C\n0.248773 0.445540 0.061557 C\n0.409034 0.228429 0.525602 C\n0.059772 0.859357 0.642153 Cl\n0.440228 0.859357 0.142153 Cl\n0.940228 0.140643 0.357847 Cl\n0.559772 0.140643 0.857847 Cl\n0.759043 0.430954 0.913874 O\n0.741457 0.066982 0.054024 O\n0.811850 0.994387 0.198063 O\n0.265270 0.565141 0.388026 O\n0.969941 0.723725 0.818515 O\n0.241457 0.933018 0.445976 O\n0.469941 0.276275 0.681485 O\n0.471572 0.253998 0.375237 O\n0.240957 0.569046 0.086126 O\n0.971572 0.746002 0.124763 O\n0.758543 0.066982 0.554024 O\n0.480045 0.726855 0.988678 O\n0.530059 0.723725 0.318515 O\n0.688150 0.994387 0.698063 O\n0.230422 0.463493 0.746684 O\n0.479543 0.309987 0.171385 O\n0.740957 0.430954 0.413874 O\n0.269578 0.463493 0.246684 O\n0.030059 0.276275 0.181485 O\n0.258543 0.933018 0.945976 O\n0.979543 0.690013 0.328615 O\n0.490904 0.772844 0.471997 O\n0.234730 0.565141 0.888026 O\n0.734730 0.434859 0.611974 O\n0.519955 0.273145 0.011322 O\n0.259043 0.569046 0.586126 O\n0.028428 0.253998 0.875237 O\n0.765270 0.434859 0.111974 O\n0.730422 0.536507 0.753316 O\n0.520457 0.690013 0.828615 O\n0.188150 0.005613 0.801937 O\n0.990904 0.227156 0.028003 O\n0.019955 0.726855 0.488678 O\n0.528428 0.746002 0.624763 O\n0.311850 0.005613 0.301937 O\n0.769578 0.536507 0.253316 O\n0.980045 0.273145 0.511322 O\n0.009096 0.772844 0.971997 O\n0.020457 0.309987 0.671385 O\n0.509096 0.227156 0.528003 O\n",
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"elements": [
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"volume": 1700.5689931748122,
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"formula_full": "Cr8 As4 C40 Cl4 O40",
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"spacegroup": 14
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{
"id": "mp-732343",
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"structure_string": "Cr4 As12 O38\n1.0\n0.000000 0.000000 -5.114835\n0.000000 -11.450777 0.000000\n-13.335661 0.000000 0.000000\nCr As O\n4 12 38\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.509272 0.109531 0.370268 As\n0.509272 0.109531 0.129732 As\n0.509272 0.390469 0.370268 As\n0.509272 0.390469 0.129732 As\n0.490728 0.890469 0.629732 As\n0.490728 0.890469 0.870268 As\n0.490728 0.609531 0.629732 As\n0.490728 0.609531 0.870268 As\n0.060450 0.750000 0.366710 As\n0.060450 0.750000 0.133290 As\n0.939550 0.250000 0.633290 As\n0.939550 0.250000 0.866710 As\n0.363434 0.089337 0.250000 O\n0.363434 0.410663 0.250000 O\n0.636566 0.910663 0.750000 O\n0.636566 0.589337 0.750000 O\n0.253052 0.117841 0.448284 O\n0.253052 0.117841 0.051716 O\n0.253052 0.382159 0.448284 O\n0.253052 0.382159 0.051716 O\n0.746948 0.882159 0.551716 O\n0.746948 0.882159 0.948284 O\n0.746948 0.617841 0.551716 O\n0.746948 0.617841 0.948284 O\n0.177147 0.871669 0.427777 O\n0.177147 0.871669 0.072223 O\n0.177147 0.628331 0.427777 O\n0.177147 0.628331 0.072223 O\n0.822853 0.128331 0.572223 O\n0.822853 0.128331 0.927777 O\n0.822853 0.371669 0.572223 O\n0.822853 0.371669 0.927777 O\n0.230885 0.750000 0.250000 O\n0.769115 0.250000 0.750000 O\n0.765098 0.018254 0.380774 O\n0.765098 0.018254 0.119226 O\n0.765098 0.481746 0.380774 O\n0.765098 0.481746 0.119226 O\n0.234902 0.981746 0.619226 O\n0.234902 0.981746 0.880774 O\n0.234902 0.518254 0.619226 O\n0.234902 0.518254 0.880774 O\n0.658517 0.250000 0.363964 O\n0.658517 0.250000 0.136036 O\n0.341483 0.750000 0.636036 O\n0.341483 0.750000 0.863964 O\n0.733457 0.750000 0.333884 O\n0.733457 0.750000 0.166116 O\n0.266543 0.250000 0.666116 O\n0.266543 0.250000 0.833884 O\n",
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"formula_full": "Cr4 As12 O38",
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{
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{
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