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{
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"structure_string": "Li4 Ti4 Fe4 O16\n1.0\n5.927633 -0.000000 0.000000\n-0.000000 5.927633 -0.000000\n-0.000000 0.000000 8.297680\nLi Ti Fe O\n4 4 4 16\ndirect\n0.000000 0.228198 0.000000 Li\n0.000000 0.771802 0.500000 Li\n0.228198 0.000000 0.250000 Li\n0.771802 0.000000 0.750000 Li\n0.222748 0.500000 0.250000 Ti\n0.500000 0.222748 0.000000 Ti\n0.500000 0.777251 0.500000 Ti\n0.777251 0.500000 0.750000 Ti\n0.743732 0.743732 0.125000 Fe\n0.743732 0.256267 0.375000 Fe\n0.256267 0.743732 0.875000 Fe\n0.256267 0.256267 0.625000 Fe\n0.736604 0.987610 0.495050 O\n0.736604 0.012390 0.004950 O\n0.736510 0.487233 0.986254 O\n0.736510 0.512766 0.513746 O\n0.512766 0.736510 0.736254 O\n0.512766 0.263489 0.763745 O\n0.487233 0.736510 0.263746 O\n0.012390 0.736604 0.245050 O\n0.263489 0.512766 0.486254 O\n0.263489 0.487233 0.013746 O\n0.263395 0.987610 0.504950 O\n0.263395 0.012390 0.995050 O\n0.987610 0.263395 0.745050 O\n0.012390 0.263395 0.254950 O\n0.487233 0.263489 0.236254 O\n0.987610 0.736604 0.754950 O\n",
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{
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"structure_string": "Li4 Cr4 Si4 O16\n1.0\n4.708685 0.000000 0.000000\n0.000000 6.062744 0.000000\n0.000000 0.000000 10.043310\nLi Cr Si O\n4 4 4 16\ndirect\n0.022474 0.006534 0.216246 Li\n0.477527 0.006534 0.716246 Li\n0.522474 0.506534 0.283754 Li\n0.977527 0.506534 0.783754 Li\n-0.000000 0.256527 0.499999 Cr\n0.500000 0.256527 -0.000001 Cr\n0.500000 0.756527 0.000001 Cr\n0.000000 0.756527 0.500001 Cr\n0.921835 0.006528 0.907669 Si\n0.578166 0.006528 0.407669 Si\n0.421835 0.506528 0.592331 Si\n0.078166 0.506528 0.092331 Si\n0.778407 0.232443 0.848820 O\n0.770978 0.506527 0.582395 O\n0.729023 0.506527 0.082395 O\n0.721595 0.232443 0.348820 O\n0.721595 0.780609 0.348823 O\n0.750569 0.006529 0.558380 O\n0.249432 0.506529 0.441620 O\n0.221595 0.280610 0.151177 O\n0.278406 0.732442 0.651180 O\n0.270978 0.006527 0.917605 O\n0.229023 0.006527 0.417605 O\n0.221594 0.732442 0.151180 O\n0.778406 0.780609 0.848823 O\n0.250568 0.506529 0.941620 O\n0.278406 0.280610 0.651177 O\n0.749433 0.006529 0.058380 O\n",
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{
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"updated_at": "2022-09-04T14:37:06.195812Z",
"structure_string": "Dy6 B2 W2 O18\n1.0\n4.247016 -7.356047 -0.000000\n4.247016 7.356047 0.000000\n0.000000 -0.000000 5.362425\nDy B W O\n6 2 2 18\ndirect\n0.641863 0.916476 0.700354 Dy\n0.358138 0.083525 0.200354 Dy\n0.916475 0.274613 0.200354 Dy\n0.083525 0.725388 0.700354 Dy\n0.725388 0.641863 0.200354 Dy\n0.274613 0.358138 0.700354 Dy\n0.000000 0.000000 0.865992 B\n0.000000 0.000000 0.365992 B\n0.333333 0.666667 0.243638 W\n0.666667 0.333333 0.743639 W\n0.944816 0.127021 0.856416 O\n0.486283 0.618103 0.479457 O\n0.381898 0.868182 0.479457 O\n0.868182 0.486283 0.979458 O\n0.513718 0.381898 0.979458 O\n0.817795 0.944816 0.356416 O\n0.803010 0.535708 0.534432 O\n0.055185 0.872980 0.356416 O\n0.127021 0.182206 0.356416 O\n0.618103 0.131819 0.979458 O\n0.535708 0.732698 0.034432 O\n0.872980 0.817795 0.856416 O\n0.182206 0.055184 0.856416 O\n0.196991 0.464293 0.034432 O\n0.732698 0.196991 0.534432 O\n0.267303 0.803010 0.034432 O\n0.464293 0.267303 0.534432 O\n0.131819 0.513718 0.479457 O\n",
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{
"id": "jvasp-57498",
"created_at": "2022-09-04T14:37:10.499720Z",
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"structure_string": "Sr4 Ho8 O16\n1.0\n3.404186 0.000000 0.000000\n0.000000 10.060488 0.000000\n0.000000 0.000000 11.909238\nSr Ho O\n4 8 16\ndirect\n0.250000 0.747882 0.149965 Sr\n0.250000 0.247882 0.350035 Sr\n0.750001 0.752118 0.649965 Sr\n0.750001 0.252118 0.850036 Sr\n0.250000 0.577777 0.388386 Ho\n0.250000 0.576772 0.889532 Ho\n0.750001 0.923229 0.389532 Ho\n0.750001 0.922223 0.888386 Ho\n0.750001 0.422223 0.611614 Ho\n0.250000 0.077777 0.111614 Ho\n0.750001 0.423228 0.110468 Ho\n0.250000 0.076772 0.610468 Ho\n0.750001 0.211895 0.174509 O\n0.750001 0.425707 0.422293 O\n0.250000 0.985467 0.283375 O\n0.250000 0.788106 0.825491 O\n0.750001 0.711895 0.325491 O\n0.250000 0.874090 0.519554 O\n0.750001 0.925708 0.077707 O\n0.750001 0.125910 0.480446 O\n0.750001 0.625911 0.019554 O\n0.750001 0.014534 0.716625 O\n0.750001 0.514534 0.783376 O\n0.250000 0.485466 0.216625 O\n0.250000 0.074293 0.922293 O\n0.250000 0.574293 0.577707 O\n0.250000 0.288105 0.674509 O\n0.250000 0.374090 0.980446 O\n",
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{
"id": "jvasp-43499",
"created_at": "2022-09-04T14:37:10.631487Z",
"updated_at": "2022-09-04T14:37:10.631503Z",
"structure_string": "Hf12 N16\n1.0\n3.240215 0.000000 0.000000\n0.000000 9.793225 0.000000\n0.000000 0.000000 10.711382\nHf N\n12 16\ndirect\n0.752979 0.069681 0.124514 Hf\n0.252979 0.930319 0.875486 Hf\n0.253025 0.893410 0.406741 Hf\n0.752982 0.727590 0.646641 Hf\n0.753024 0.606589 0.906741 Hf\n0.752979 0.569681 0.375486 Hf\n0.252983 0.772409 0.146642 Hf\n0.253025 0.393410 0.093259 Hf\n0.252983 0.272409 0.353358 Hf\n0.752982 0.227590 0.853358 Hf\n0.753024 0.106590 0.593259 Hf\n0.252979 0.430319 0.624514 Hf\n0.752987 0.507947 0.724921 N\n0.753007 0.858243 0.017767 N\n0.752986 0.761871 0.285489 N\n0.252986 0.738128 0.785489 N\n0.253008 0.641757 0.517767 N\n0.253028 0.603184 0.029988 N\n0.252988 0.492052 0.275079 N\n0.253028 0.103184 0.470012 N\n0.753007 0.358243 0.482233 N\n0.752986 0.261871 0.214511 N\n0.252986 0.238128 0.714511 N\n0.253008 0.141757 0.982233 N\n0.753027 0.896815 0.529988 N\n0.752987 0.007948 0.775078 N\n0.753027 0.396816 0.970012 N\n0.252988 0.992052 0.224921 N\n",
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{
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"created_at": "2022-09-04T14:37:10.449216Z",
"updated_at": "2022-09-04T14:37:10.449236Z",
"structure_string": "Lu4 H12 O12\n1.0\n5.760229 0.000000 0.488258\n0.000000 10.176132 0.000000\n0.423003 0.000000 4.921959\nLu H O\n4 12 12\ndirect\n0.093824 0.340013 0.947243 Lu\n0.406175 0.840013 0.052757 Lu\n0.593824 0.159987 0.947244 Lu\n0.906175 0.659987 0.052757 Lu\n0.865302 0.194095 0.369269 H\n0.843028 0.930700 0.797941 H\n0.698069 0.865144 0.444875 H\n0.656971 0.430700 0.202060 H\n0.634697 0.694095 0.630732 H\n0.801931 0.365144 0.555126 H\n0.343028 0.569299 0.797941 H\n0.301931 0.134856 0.555126 H\n0.198069 0.634856 0.444874 H\n0.156971 0.069299 0.202060 H\n0.134697 0.805905 0.630731 H\n0.365302 0.305905 0.369269 H\n0.667358 0.794698 0.317500 O\n0.832641 0.294698 0.682501 O\n0.606896 0.672087 0.829259 O\n0.682360 0.962954 0.786874 O\n0.317639 0.037046 0.213126 O\n0.332641 0.205302 0.682501 O\n0.167358 0.705301 0.317499 O\n0.106896 0.827913 0.829259 O\n0.182360 0.537045 0.786874 O\n0.893103 0.172087 0.170741 O\n0.393103 0.327913 0.170741 O\n0.817640 0.462954 0.213126 O\n",
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{
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"created_at": "2022-09-04T14:37:28.979425Z",
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"structure_string": "Li4 Mn2 Cr6 O16\n1.0\n2.885502 -4.997836 0.000000\n2.885502 4.997836 -0.000000\n0.000000 -0.000000 9.220791\nLi Mn Cr O\n4 2 6 16\ndirect\n0.333332 0.666667 0.107004 Li\n0.000000 0.000000 0.004054 Li\n0.000000 0.000000 0.504054 Li\n0.666667 0.333332 0.607004 Li\n0.333332 0.666667 0.513403 Mn\n0.666667 0.333332 0.013403 Mn\n0.829039 0.658080 0.287345 Cr\n0.829040 0.170959 0.287345 Cr\n0.341919 0.170960 0.287345 Cr\n0.170959 0.829040 0.787345 Cr\n0.170960 0.341919 0.787345 Cr\n0.658080 0.829039 0.787345 Cr\n0.338422 0.169210 0.900414 O\n0.830790 0.169209 0.900414 O\n0.666667 0.333332 0.399713 O\n0.521386 0.478613 0.154871 O\n0.521387 0.042772 0.154871 O\n0.661577 0.830789 0.400414 O\n0.478612 0.957227 0.654871 O\n0.042772 0.521387 0.654871 O\n0.169209 0.830790 0.400414 O\n0.000000 0.000000 0.193989 O\n0.000000 0.000000 0.693989 O\n0.333332 0.666667 0.899713 O\n0.957227 0.478612 0.154871 O\n0.169210 0.338422 0.400414 O\n0.478613 0.521386 0.654871 O\n0.830789 0.661577 0.900414 O\n",
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"structure_string": "Mn8 Ge4 S16\n1.0\n6.065813 -0.000648 -0.001852\n0.000803 7.370538 -0.000417\n0.003805 0.000680 12.655859\nMn Ge S\n8 4 16\ndirect\n0.492958 0.749986 0.230987 Mn\n0.007057 0.750026 0.730984 Mn\n0.507093 0.249980 0.769012 Mn\n0.499917 0.000019 0.499996 Mn\n0.992892 0.250020 0.269009 Mn\n0.000100 0.999945 0.000021 Mn\n0.000080 0.499973 -0.000006 Mn\n0.499901 0.500050 0.500016 Mn\n0.417406 0.249983 0.089193 Ge\n0.582696 0.749976 0.910811 Ge\n0.917291 0.750018 0.410809 Ge\n0.082603 0.250027 0.589188 Ge\n0.246282 0.488538 0.167931 S\n0.746340 0.749965 0.072979 S\n0.753777 0.511415 0.832067 S\n0.786832 0.249972 0.092064 S\n0.253730 0.488557 0.667948 S\n0.246227 0.250034 0.427016 S\n0.713179 0.250024 0.592058 S\n0.253762 0.249966 0.927024 S\n0.753779 0.988546 0.832074 S\n0.246288 0.011445 0.167947 S\n0.286716 0.750024 0.407914 S\n0.213272 0.749975 0.907912 S\n0.746202 0.988571 0.332059 S\n0.253734 0.011483 0.667935 S\n0.746199 0.511453 0.332069 S\n0.753667 0.750030 0.572981 S\n",
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"structure_string": "K8 N4 Cl4 O12\n1.0\n5.685990 0.000000 0.000000\n-0.000000 7.594685 0.000000\n0.000000 0.000000 10.055541\nK N Cl O\n8 4 4 12\ndirect\n0.250000 0.480334 0.196684 K\n0.250000 0.980334 0.303316 K\n0.750000 0.837612 0.095074 K\n0.250000 0.662387 0.595074 K\n0.750000 0.519665 0.803316 K\n0.750000 0.019665 0.696684 K\n0.250000 0.162387 0.904926 K\n0.750000 0.337612 0.404926 K\n0.750000 0.962988 0.405694 N\n0.250000 0.537011 0.905694 N\n0.250000 0.037012 0.594306 N\n0.750000 0.462988 0.094306 N\n0.750000 0.275682 0.078732 Cl\n0.750000 0.775681 0.421268 Cl\n0.250000 0.224318 0.578732 Cl\n0.250000 0.724318 0.921268 Cl\n0.750000 0.205940 0.934996 O\n0.037952 0.318835 0.640148 O\n0.462048 0.818835 0.859851 O\n0.250000 0.794059 0.065004 O\n0.962048 0.681164 0.359851 O\n0.250000 0.294060 0.434996 O\n0.962048 0.181165 0.140149 O\n0.537952 0.681164 0.359851 O\n0.750000 0.705940 0.565003 O\n0.037952 0.818835 0.859851 O\n0.537952 0.181165 0.140149 O\n0.462048 0.318835 0.640148 O\n",
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"structure_string": "Zn4 Cr8 O16\n1.0\n5.066235 0.000000 0.000000\n0.000000 5.856329 0.000000\n0.000000 0.000000 10.163358\nZn Cr O\n4 8 16\ndirect\n0.860409 0.500000 0.500000 Zn\n0.139592 0.000000 0.000000 Zn\n0.540351 0.500000 0.000000 Zn\n0.459650 0.000000 0.500000 Zn\n0.000000 0.750000 0.750000 Cr\n0.000000 0.250000 0.250000 Cr\n0.000000 0.750000 0.250000 Cr\n0.000000 0.250000 0.750000 Cr\n0.490227 0.500000 0.264207 Cr\n0.509774 0.000000 0.764207 Cr\n0.509774 0.000000 0.235793 Cr\n0.490227 0.500000 0.735793 Cr\n0.666066 0.752388 0.359029 O\n0.333935 0.252388 0.859029 O\n0.333935 0.747612 0.140971 O\n0.333935 0.747612 0.859029 O\n0.333935 0.252388 0.140971 O\n0.666066 0.247612 0.640971 O\n0.810163 0.500000 0.846548 O\n0.855114 0.000000 0.855968 O\n0.189838 0.000000 0.653452 O\n0.189838 0.000000 0.346548 O\n0.144887 0.500000 0.644032 O\n0.144887 0.500000 0.355968 O\n0.666066 0.247612 0.359029 O\n0.855114 0.000000 0.144032 O\n0.810163 0.500000 0.153452 O\n0.666066 0.752388 0.640971 O\n",
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{
"id": "jvasp-30523",
"created_at": "2022-09-04T14:37:15.045987Z",
"updated_at": "2022-09-04T14:37:15.046001Z",
"structure_string": "Ti8 Zn2 O18\n1.0\n4.723199 -0.000000 -0.000000\n0.000000 8.351088 0.000000\n-0.000000 -0.000000 8.351088\nTi Zn O\n8 2 18\ndirect\n0.656256 0.536735 0.343262 Ti\n0.343746 0.843262 0.463266 Ti\n0.656256 0.343262 0.963266 Ti\n0.343746 0.036734 0.843262 Ti\n0.656256 0.963266 0.156738 Ti\n0.656256 0.156739 0.536735 Ti\n0.343746 0.463266 0.656738 Ti\n0.343746 0.656738 0.036734 Ti\n0.894356 0.750000 0.749999 Zn\n0.105645 0.250000 0.250000 Zn\n0.492498 0.855168 0.957921 O\n0.492498 0.542079 0.855168 O\n0.507501 0.457921 0.144832 O\n0.507501 0.355168 0.457921 O\n0.507501 0.144831 0.042080 O\n0.507501 0.042079 0.355168 O\n0.007456 0.183561 0.486973 O\n0.007456 0.013027 0.183561 O\n0.992545 0.513028 0.683561 O\n0.007456 0.316439 0.013027 O\n0.992545 0.816439 0.513027 O\n0.992545 0.986974 0.816439 O\n0.492498 0.644832 0.542079 O\n0.992545 0.683562 0.986974 O\n0.499999 0.250001 0.750000 O\n0.499999 0.750000 0.250000 O\n0.007456 0.486973 0.316439 O\n0.492498 0.957920 0.644832 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ti",
"Zn",
"O"
],
"chemical_system": "O-Ti-Zn",
"density": 4.041680867848629,
"density_atomic": 0.0850032767156179,
"volume": 329.399066505109,
"volume_molar": 7.084598373951312,
"formula_full": "Ti8 Zn2 O18",
"formula_reduced": "Ti4ZnO9",
"formula_anonymous": "AB4C9",
"energy_above_hull": 2.9253810880952384,
"spacegroup": 85
},
{
"id": "jvasp-42590",
"created_at": "2022-09-04T14:37:28.908624Z",
"updated_at": "2022-09-04T14:37:28.908645Z",
"structure_string": "Na12 Ni4 O12\n1.0\n0.000000 9.012811 -0.000284\n4.508740 0.000000 0.000000\n0.000000 -0.000923 -9.018460\nNa Ni O\n12 4 12\ndirect\n0.868250 0.000000 0.379850 Na\n0.880082 0.500000 0.631627 Na\n0.856122 0.500000 0.143934 Na\n0.643875 0.000000 0.643948 Na\n0.619886 0.000000 0.131625 Na\n0.631741 0.500000 0.879875 Na\n0.368248 0.500000 0.120168 Na\n0.380098 0.000000 0.868373 Na\n0.356112 0.000000 0.356063 Na\n0.143883 0.500000 0.856049 Na\n0.119867 0.500000 0.368376 Na\n0.131742 0.000000 0.620136 Na\n0.112521 0.000000 0.112450 Ni\n0.387486 0.500000 0.612444 Ni\n0.612524 0.500000 0.387541 Ni\n0.887483 0.000000 0.887545 Ni\n0.905067 0.000000 0.094850 O\n0.892671 0.000000 0.685496 O\n0.814737 0.500000 0.392674 O\n0.685273 0.000000 0.892683 O\n0.607331 0.500000 0.185490 O\n0.594943 0.500000 0.594849 O\n0.405068 0.500000 0.405137 O\n0.392677 0.500000 0.814494 O\n0.314733 0.000000 0.107320 O\n0.185275 0.500000 0.607310 O\n0.107325 0.000000 0.314499 O\n0.094940 0.000000 0.905142 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 3.1837310345666143,
"density_atomic": 0.07640296109229319,
"volume": 366.47794273544685,
"volume_molar": 7.882077702100287,
"formula_full": "Na12 Ni4 O12",
"formula_reduced": "Na3NiO3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.8030285571428574,
"spacegroup": 136
}
]
}