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{
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{
"id": "mp-36806",
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"structure_string": "Fe11 Ni8 O24\n1.0\n2.975970 5.142416 0.000000\n-2.975970 5.142416 0.000000\n0.000000 0.093739 15.135642\nFe Ni O\n11 8 24\ndirect\n0.998953 0.998953 0.150645 Fe\n0.335016 0.335016 0.458930 Fe\n0.331244 0.331244 0.200764 Fe\n0.668756 0.668756 0.799236 Fe\n0.664984 0.664984 0.541070 Fe\n0.828319 0.345175 0.334102 Fe\n0.345175 0.828319 0.334102 Fe\n0.000000 0.000000 0.500000 Fe\n0.001047 0.001047 0.849355 Fe\n0.171681 0.654825 0.665898 Fe\n0.654825 0.171681 0.665898 Fe\n0.829967 0.829967 0.335998 Ni\n0.667724 0.667724 0.165135 Ni\n0.170033 0.170033 0.664002 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.332276 0.332276 0.834865 Ni\n0.000000 0.500000 0.000000 Ni\n0.982562 0.503737 0.251912 O\n0.503737 0.982562 0.251912 O\n0.664338 0.664338 0.412335 O\n0.505798 0.505798 0.253908 O\n0.312748 0.839171 0.581096 O\n0.158477 0.158477 0.418030 O\n0.160829 0.687252 0.418904 O\n0.839171 0.312748 0.581096 O\n0.000803 0.000803 0.272395 O\n0.999197 0.999197 0.727605 O\n0.841523 0.841523 0.581970 O\n0.687252 0.160829 0.418904 O\n0.494202 0.494202 0.746092 O\n0.674390 0.164164 0.916960 O\n0.496263 0.017438 0.748088 O\n0.335662 0.335662 0.587665 O\n0.332570 0.332570 0.075138 O\n0.164164 0.674390 0.916960 O\n0.163259 0.163259 0.917514 O\n0.017438 0.496263 0.748088 O\n0.836741 0.836741 0.082486 O\n0.835836 0.325610 0.083040 O\n0.667430 0.667430 0.924862 O\n0.325610 0.835836 0.083040 O\n",
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{
"id": "mp-1191416",
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"structure_string": "Pr2 In4 Ni18\n1.0\n8.286798 0.000000 0.000000\n0.000000 8.286798 0.000000\n0.000000 0.000000 4.836599\nPr In Ni\n2 4 18\ndirect\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Pr\n0.124208 0.624208 0.000000 In\n0.875792 0.375792 0.000000 In\n0.375792 0.124208 0.000000 In\n0.624208 0.875792 0.000000 In\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.565057 0.709300 0.500000 Ni\n0.434943 0.290700 0.500000 Ni\n0.934943 0.209300 0.500000 Ni\n0.065057 0.790700 0.500000 Ni\n0.709300 0.434943 0.500000 Ni\n0.290700 0.565057 0.500000 Ni\n0.209300 0.065057 0.500000 Ni\n0.790700 0.934943 0.500000 Ni\n0.324072 0.824072 0.750847 Ni\n0.675928 0.175928 0.750847 Ni\n0.175928 0.324072 0.750847 Ni\n0.824072 0.675928 0.750847 Ni\n0.675928 0.175928 0.249153 Ni\n0.324072 0.824072 0.249153 Ni\n0.824072 0.675928 0.249153 Ni\n0.175928 0.324072 0.249153 Ni\n",
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"spacegroup": 127
},
{
"id": "mp-1234462",
"created_at": "2022-09-04T14:46:04.549712Z",
"structure_string": "Mg1 Zr2 H10 S6 O28\n1.0\n5.323547 0.122394 -0.021531\n-0.498131 8.869272 -0.273396\n0.159439 0.262444 12.706069\nMg Zr H S O\n1 2 10 6 28\ndirect\n0.754638 0.584014 0.273156 Mg\n0.759936 0.895924 0.816733 Zr\n0.214451 0.105699 0.170698 Zr\n0.429782 0.674480 0.560647 H\n0.595517 0.346505 0.476029 H\n0.274442 0.840851 0.538767 H\n0.679071 0.173416 0.482961 H\n0.430315 0.755910 0.443929 H\n0.520687 0.250385 0.589369 H\n0.130824 0.377737 0.826681 H\n0.970695 0.601089 0.088146 H\n0.327282 0.431513 0.907566 H\n0.727431 0.499423 0.072588 H\n0.765763 0.618927 0.701836 S\n0.261880 0.386842 0.294573 S\n0.262996 0.061900 0.675321 S\n0.713001 0.946429 0.322643 S\n0.254270 0.802785 0.992900 S\n0.715534 0.202477 0.005190 S\n0.896288 0.773646 0.680278 O\n0.175409 0.235450 0.332784 O\n0.586232 0.581132 0.616509 O\n0.505286 0.439015 0.344030 O\n0.940922 0.502394 0.717603 O\n0.076362 0.502313 0.317354 O\n0.623153 0.664280 0.802679 O\n0.306976 0.361387 0.179207 O\n0.232781 0.994046 0.570268 O\n0.709993 0.011791 0.427408 O\n0.025883 0.053683 0.737935 O\n0.962892 0.961598 0.269834 O\n0.352001 0.219969 0.667526 O\n0.645812 0.780393 0.329607 O\n0.456557 0.974438 0.735284 O\n0.523143 0.016199 0.253520 O\n0.065332 0.829079 0.908971 O\n0.903367 0.174663 0.093184 O\n0.780914 0.109415 0.914041 O\n0.181529 0.899101 0.086349 O\n0.245530 0.646797 0.025826 O\n0.708213 0.360643 0.983963 O\n0.505502 0.853866 0.954458 O\n0.469256 0.143582 0.050019 O\n0.226921 0.343138 0.886233 O\n0.802829 0.577236 0.121124 O\n0.320810 0.735841 0.506003 O\n0.656590 0.270026 0.524311 O\n",
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"density_atomic": 0.07818814517725087,
"volume": 601.1141445221906,
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"formula_full": "Mg1 Zr2 H10 S6 O28",
"formula_reduced": "MgZr2H10(S3O14)2",
"formula_anonymous": "AB2C6D10E28",
"energy": -307.75256165,
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"spacegroup": 1
},
{
"id": "mp-8414",
"created_at": "2022-09-04T14:46:04.557747Z",
"structure_string": "K2 Hf1 F6\n1.0\n0.000000 4.379956 4.379956\n4.379956 0.000000 4.379956\n4.379956 4.379956 0.000000\nK Hf F\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Hf\n0.771341 0.228659 0.771341 F\n0.228659 0.228659 0.771341 F\n0.771341 0.771341 0.228659 F\n0.228659 0.771341 0.228659 F\n0.228659 0.771341 0.771341 F\n0.771341 0.228659 0.228659 F\n",
"nsites": 9,
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],
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"density": 3.6627351872463776,
"density_atomic": 0.053555400406227076,
"volume": 168.05027936927792,
"volume_molar": 11.24469374576795,
"formula_full": "K2 Hf1 F6",
"formula_reduced": "K2HfF6",
"formula_anonymous": "AB2C6",
"energy": -56.92557123,
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"spacegroup": 225
},
{
"id": "mp-31056",
"created_at": "2022-09-04T14:46:04.566131Z",
"structure_string": "Dy3 In1 N1\n1.0\n4.818897 0.000000 0.000000\n0.000000 4.818897 0.000000\n0.000000 0.000000 4.818897\nDy In N\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Dy\n0.000000 0.500000 0.500000 Dy\n0.500000 0.000000 0.500000 Dy\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 N\n",
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"volume": 111.9033095792242,
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"formula_full": "Dy3 In1 N1",
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"formula_anonymous": "ABC3",
"energy": -30.2530939,
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"updated_at": "2021-11-28T01:37:21.504000Z",
"spacegroup": 221
},
{
"id": "mp-775007",
"created_at": "2022-09-04T14:46:04.565925Z",
"structure_string": "Sb1 P6 W3 O24\n1.0\n7.889893 -4.429131 0.000000\n7.889893 4.429131 0.000000\n5.403521 0.000000 7.257380\nSb P W O\n1 6 3 24\ndirect\n0.141311 0.141311 0.141311 Sb\n0.961269 0.245752 0.541866 P\n0.541866 0.961269 0.245752 P\n0.245752 0.541866 0.961269 P\n0.739038 0.470068 0.041876 P\n0.470068 0.041876 0.739038 P\n0.041876 0.739038 0.470068 P\n0.856163 0.856163 0.856163 W\n0.642968 0.642968 0.642968 W\n0.355468 0.355468 0.355468 W\n0.881247 0.692317 0.515721 O\n0.692317 0.515721 0.881247 O\n0.948792 0.065500 0.710208 O\n0.515721 0.881247 0.692317 O\n0.784918 0.400004 0.596784 O\n0.972966 0.236103 0.371735 O\n0.710208 0.948792 0.065500 O\n0.596784 0.784918 0.400004 O\n0.400004 0.596784 0.784918 O\n0.774873 0.634755 0.015828 O\n0.905884 0.292164 0.058461 O\n0.634755 0.015828 0.774873 O\n0.371735 0.972966 0.236103 O\n0.065500 0.710208 0.948792 O\n0.236103 0.371735 0.972966 O\n0.567834 0.444161 0.218378 O\n0.444161 0.218378 0.567834 O\n0.292164 0.058461 0.905884 O\n0.015828 0.774873 0.634755 O\n0.218378 0.567834 0.444161 O\n0.507625 0.135070 0.272894 O\n0.058461 0.905884 0.292164 O\n0.272894 0.507625 0.135070 O\n0.135070 0.272894 0.507625 O\n",
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"formula_full": "Sb1 P6 W3 O24",
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{
"id": "mp-1110865",
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"structure_string": "K2 Li1 Sb1 Cl6\n1.0\n0.000000 5.220576 5.220576\n5.220576 0.000000 5.220576\n5.220576 5.220576 0.000000\nK Li Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.746106 0.253894 0.253894 Cl\n0.253894 0.253894 0.746106 Cl\n0.253894 0.746106 0.746106 Cl\n0.253894 0.746106 0.253894 Cl\n0.746106 0.253894 0.746106 Cl\n0.746106 0.746106 0.253894 Cl\n",
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"formula_full": "K2 Li1 Sb1 Cl6",
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{
"id": "mp-760795",
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"structure_string": "Al10 Zn1 O16\n1.0\n9.272831 -2.857774 0.000000\n9.272831 2.857774 0.000000\n8.392099 0.000000 4.870825\nAl Zn O\n10 1 16\ndirect\n0.501646 0.501646 0.501646 Al\n0.307746 0.307746 0.307746 Al\n0.249738 0.755342 0.755342 Al\n0.755342 0.249738 0.755342 Al\n0.240569 0.755884 0.240569 Al\n0.811108 0.811108 0.811108 Al\n0.240569 0.240569 0.755884 Al\n0.755342 0.755342 0.249738 Al\n0.755884 0.240569 0.240569 Al\n0.690289 0.690289 0.690289 Al\n0.189804 0.189804 0.189804 Zn\n0.399644 0.399644 0.836027 O\n0.399644 0.836027 0.399644 O\n0.376757 0.376757 0.376757 O\n0.117595 0.622998 0.117595 O\n0.877714 0.877714 0.877714 O\n0.117595 0.117595 0.622998 O\n0.149237 0.611506 0.611506 O\n0.622998 0.117595 0.117595 O\n0.836027 0.399644 0.399644 O\n0.879485 0.879485 0.381427 O\n0.381427 0.879485 0.879485 O\n0.879485 0.381427 0.879485 O\n0.624594 0.624594 0.624594 O\n0.116741 0.116741 0.116741 O\n0.611506 0.149237 0.611506 O\n0.611506 0.611506 0.149237 O\n",
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"formula_full": "Al10 Zn1 O16",
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{
"id": "mp-569347",
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"structure_string": "Nd20 Sn16\n1.0\n8.329665 0.000000 0.000000\n0.000000 8.469429 0.000000\n0.000000 0.000000 16.007873\nNd Sn\n20 16\ndirect\n0.017633 0.180764 0.400837 Nd\n0.368137 0.837106 0.120130 Nd\n0.131863 0.337106 0.620130 Nd\n0.482367 0.680764 0.900837 Nd\n0.868137 0.662894 0.120130 Nd\n0.131863 0.337106 0.879870 Nd\n0.199336 0.502363 0.250000 Nd\n0.699336 0.997637 0.250000 Nd\n0.482367 0.680764 0.599163 Nd\n0.300664 0.002363 0.750000 Nd\n0.631863 0.162894 0.620130 Nd\n0.800664 0.497637 0.750000 Nd\n0.868137 0.662894 0.379870 Nd\n0.017633 0.180764 0.099163 Nd\n0.982367 0.819236 0.900837 Nd\n0.631863 0.162894 0.879870 Nd\n0.517633 0.319236 0.099163 Nd\n0.368137 0.837106 0.379870 Nd\n0.982367 0.819236 0.599163 Nd\n0.517633 0.319236 0.400837 Nd\n0.790719 0.464316 0.542358 Sn\n0.709281 0.964316 0.457642 Sn\n0.677069 0.857907 0.750000 Sn\n0.209281 0.535684 0.457642 Sn\n0.290719 0.035684 0.957642 Sn\n0.822931 0.357907 0.250000 Sn\n0.790719 0.464316 0.957642 Sn\n0.568182 0.614800 0.250000 Sn\n0.209281 0.535684 0.042358 Sn\n0.431818 0.385200 0.750000 Sn\n0.177069 0.642093 0.750000 Sn\n0.931818 0.114800 0.750000 Sn\n0.290719 0.035684 0.542358 Sn\n0.709281 0.964316 0.042358 Sn\n0.322931 0.142093 0.250000 Sn\n0.068182 0.885200 0.250000 Sn\n",
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{
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"structure_string": "Li4 Ti5 Nb3 O16\n1.0\n2.981766 5.184965 0.000000\n-2.981766 5.184965 0.000000\n0.000000 0.015272 9.872787\nLi Ti Nb O\n4 5 3 16\ndirect\n0.668093 0.668093 0.099220 Li\n0.006563 0.006563 0.009227 Li\n0.006135 0.006135 0.505043 Li\n0.333129 0.333129 0.610288 Li\n0.342561 0.829438 0.783306 Ti\n0.669631 0.669631 0.505637 Ti\n0.829438 0.342561 0.783306 Ti\n0.175929 0.175929 0.280460 Ti\n0.331649 0.331649 0.007420 Ti\n0.828209 0.828209 0.786588 Nb\n0.193894 0.633640 0.286961 Nb\n0.633640 0.193894 0.286961 Nb\n0.338144 0.831688 0.404935 O\n0.520713 0.520713 0.664548 O\n0.659939 0.659939 0.898305 O\n0.004642 0.004642 0.686990 O\n0.004184 0.004184 0.191028 O\n0.831688 0.338144 0.404935 O\n0.515756 0.959255 0.657004 O\n0.959255 0.515756 0.657004 O\n0.166858 0.166858 0.899030 O\n0.831302 0.831302 0.409859 O\n0.034904 0.480619 0.153949 O\n0.480619 0.034904 0.153949 O\n0.315804 0.315804 0.420478 O\n0.165479 0.666085 0.902668 O\n0.484909 0.484909 0.140374 O\n0.666085 0.165479 0.902668 O\n",
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}