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{
"id": "mp-1189902",
"created_at": "2022-09-04T14:40:16.294397Z",
"structure_string": "Tb6 Tl10\n1.0\n5.181877 4.024219 0.000000\n-5.181877 4.024219 0.000000\n0.000000 0.000000 10.575019\nTb Tl\n6 10\ndirect\n0.614241 0.614241 0.250000 Tb\n0.385759 0.385759 0.750000 Tb\n0.793721 0.206279 0.500000 Tb\n0.793721 0.206279 0.000000 Tb\n0.206279 0.793721 0.500000 Tb\n0.206279 0.793721 0.000000 Tb\n0.997295 0.997295 0.250000 Tl\n0.002705 0.002705 0.750000 Tl\n0.300036 0.300036 0.045553 Tl\n0.699964 0.699964 0.954447 Tl\n0.300036 0.300036 0.454447 Tl\n0.699964 0.699964 0.545553 Tl\n0.053430 0.511726 0.250000 Tl\n0.488274 0.946570 0.750000 Tl\n0.946570 0.488274 0.750000 Tl\n0.511726 0.053430 0.250000 Tl\n",
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{
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"structure_string": "Cs2 Li4 H6 O6\n1.0\n0.000000 6.260422 0.000000\n-0.298873 0.000000 6.759199\n5.864314 0.000000 -2.317162\nCs Li H O\n2 4 6 6\ndirect\n0.250000 0.221271 0.189945 Cs\n0.750000 0.778729 0.810055 Cs\n0.548295 0.254979 0.698954 Li\n0.048295 0.745021 0.301046 Li\n0.451705 0.745021 0.301046 Li\n0.951705 0.254979 0.698954 Li\n0.250000 0.055860 0.638402 H\n0.750000 0.944140 0.361598 H\n0.250000 0.587592 0.936688 H\n0.750000 0.412408 0.063312 H\n0.250000 0.728223 0.670265 H\n0.750000 0.271777 0.329735 H\n0.250000 0.739833 0.521524 O\n0.750000 0.260167 0.478476 O\n0.250000 0.733388 0.059542 O\n0.750000 0.266612 0.940458 O\n0.250000 0.214421 0.684056 O\n0.750000 0.785579 0.315944 O\n",
"nsites": 18,
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"elements": [
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"H",
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"formula_full": "Cs2 Li4 H6 O6",
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"spacegroup": 11
},
{
"id": "mp-1215806",
"created_at": "2022-09-04T14:40:16.315445Z",
"structure_string": "Zn4 Si8 Ni12\n1.0\n4.539119 0.000000 0.000000\n0.068699 4.556720 0.000000\n0.133273 0.304402 13.595344\nZn Si Ni\n4 8 12\ndirect\n0.350368 0.830851 0.118703 Zn\n0.348428 0.852039 0.449782 Zn\n0.347791 0.848933 0.782465 Zn\n0.846875 0.666765 0.215521 Zn\n0.844811 0.665874 0.549702 Si\n0.845936 0.661742 0.881931 Si\n0.656812 0.346587 0.056310 Si\n0.654239 0.351068 0.384942 Si\n0.649706 0.344399 0.720140 Si\n0.153545 0.145726 0.279584 Si\n0.163017 0.147861 0.615663 Si\n0.167902 0.148115 0.948182 Si\n0.640837 0.160649 0.219110 Ni\n0.654964 0.161048 0.551437 Ni\n0.655927 0.160243 0.883238 Ni\n0.141354 0.336377 0.113565 Ni\n0.128220 0.357794 0.454205 Ni\n0.131322 0.355289 0.785448 Ni\n0.345932 0.625159 0.290688 Ni\n0.353846 0.627607 0.618621 Ni\n0.356871 0.627435 0.951497 Ni\n0.855299 0.857445 0.036559 Ni\n0.852973 0.867509 0.383685 Ni\n0.853028 0.853485 0.709022 Ni\n",
"nsites": 24,
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"elements": [
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"Si",
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],
"chemical_system": "Ni-Si-Zn",
"density": 7.030978104893002,
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"volume": 281.19922053404906,
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"formula_full": "Zn4 Si8 Ni12",
"formula_reduced": "ZnSi2Ni3",
"formula_anonymous": "AB2C3",
"energy": -127.82655051,
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"spacegroup": 1
},
{
"id": "mp-1186023",
"created_at": "2022-09-04T14:40:16.323356Z",
"structure_string": "Mo1 P3\n1.0\n0.000000 3.031356 3.031356\n3.031356 0.000000 3.031356\n3.031356 3.031356 0.000000\nMo P\n1 3\ndirect\n0.000000 0.000000 0.000000 Mo\n0.250000 0.250000 0.250000 P\n0.750000 0.750000 0.750000 P\n0.500000 0.500000 0.500000 P\n",
"nsites": 4,
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"elements": [
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],
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"density": 5.629258816794205,
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"volume": 55.710983235607145,
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"formula_full": "Mo1 P3",
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{
"id": "mp-680424",
"created_at": "2022-09-04T14:40:16.359011Z",
"structure_string": "Al8 P8 O32\n1.0\n8.606172 0.000000 0.000000\n-0.553520 9.108520 0.000000\n-3.458785 -1.380335 8.756319\nAl P O\n8 8 32\ndirect\n0.425767 0.616768 0.553674 Al\n0.574233 0.383232 0.446326 Al\n0.004525 0.105526 0.902466 Al\n0.995475 0.894474 0.097534 Al\n0.824797 0.170277 0.135983 Al\n0.175203 0.829723 0.864017 Al\n0.204975 0.349286 0.540387 Al\n0.795025 0.650714 0.459613 Al\n0.226293 0.779521 0.274154 P\n0.252966 0.087572 0.745882 P\n0.121023 0.558874 0.701496 P\n0.773707 0.220479 0.725846 P\n0.747034 0.912428 0.254118 P\n0.473990 0.942024 0.189068 P\n0.526010 0.057976 0.810932 P\n0.878977 0.441126 0.298504 P\n0.394059 0.401266 0.503359 O\n0.412634 0.817753 0.263891 O\n0.725250 0.316370 0.603618 O\n0.247184 0.558973 0.616307 O\n0.458574 0.086556 0.296534 O\n0.512949 0.235385 0.271444 O\n0.214161 0.642069 0.865434 O\n0.274750 0.683630 0.396382 O\n0.982150 0.096630 0.086132 O\n0.017850 0.903370 0.913868 O\n0.365715 0.924986 0.020408 O\n0.228666 0.168595 0.609621 O\n0.899297 0.287136 0.885892 O\n0.752816 0.441027 0.383693 O\n0.182344 0.921878 0.706798 O\n0.605941 0.598734 0.496641 O\n0.075914 0.391382 0.676019 O\n0.634285 0.075014 0.979592 O\n0.200111 0.162002 0.872886 O\n0.487051 0.764615 0.728556 O\n0.841216 0.071893 0.698595 O\n0.924086 0.608618 0.323981 O\n0.025623 0.345198 0.363601 O\n0.817656 0.078122 0.293202 O\n0.799889 0.837998 0.127114 O\n0.771334 0.831405 0.390379 O\n0.541426 0.913444 0.703466 O\n0.158784 0.928107 0.301405 O\n0.785839 0.357931 0.134566 O\n0.974377 0.654802 0.636399 O\n0.587366 0.182247 0.736109 O\n0.100703 0.712864 0.114108 O\n",
"nsites": 48,
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"elements": [
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"O"
],
"chemical_system": "Al-O-P",
"density": 2.360216304097981,
"density_atomic": 0.0699297257005312,
"volume": 686.4033788085542,
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"formula_full": "Al8 P8 O32",
"formula_reduced": "AlPO4",
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"spacegroup": 2
},
{
"id": "mp-1573004",
"created_at": "2022-09-04T14:40:16.323900Z",
"structure_string": "Li4 Mn4 Fe2 O12\n1.0\n5.126375 0.072700 0.000073\n-2.513334 4.468541 0.000103\n0.000138 0.000315 10.295944\nLi Mn Fe O\n4 4 2 12\ndirect\n0.124803 0.621705 0.748367 Li\n0.378285 0.875198 0.251637 Li\n0.624776 0.121667 0.751633 Li\n0.878329 0.375198 0.248366 Li\n0.165635 0.834432 0.499997 Mn\n0.338954 0.661056 0.999994 Mn\n0.665445 0.334541 0.999988 Mn\n0.838921 0.161094 0.500013 Mn\n0.996164 0.003834 0.999989 Fe\n0.495996 0.504003 0.500013 Fe\n0.162960 0.157127 0.596174 O\n0.342770 0.337098 0.096143 O\n0.662897 0.657220 0.903836 O\n0.842873 0.837055 0.403849 O\n0.002799 0.653374 0.098864 O\n0.954214 0.313033 0.887456 O\n0.186978 0.545781 0.387472 O\n0.454220 0.813022 0.612540 O\n0.346619 0.997193 0.901122 O\n0.502745 0.153337 0.401113 O\n0.846666 0.497257 0.598903 O\n0.686949 0.045776 0.112530 O\n",
"nsites": 22,
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"elements": [
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],
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"volume": 237.7347495212177,
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"formula_full": "Li4 Mn4 Fe2 O12",
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"spacegroup": 41
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{
"id": "mp-1077380",
"created_at": "2022-09-04T14:40:16.328009Z",
"structure_string": "Sm1 In1 Pt4\n1.0\n0.000000 3.846972 3.846972\n3.846972 0.000000 3.846972\n3.846972 3.846972 0.000000\nSm In Pt\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 In\n0.624499 0.624499 0.126502 Pt\n0.624499 0.126502 0.624499 Pt\n0.126502 0.624499 0.624499 Pt\n0.624499 0.624499 0.624499 Pt\n",
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{
"id": "mp-734071",
"created_at": "2022-09-04T14:40:16.335181Z",
"structure_string": "Li4 Cr4 H8 O18\n1.0\n3.882451 6.817040 0.000000\n-3.882451 6.817040 0.000000\n0.000000 0.439681 8.944787\nLi Cr H O\n4 4 8 18\ndirect\n0.673518 0.557576 0.016898 Li\n0.557576 0.673518 0.516898 Li\n0.536490 0.360442 0.267758 Li\n0.360442 0.536490 0.767758 Li\n0.296482 0.968048 0.117068 Cr\n0.968048 0.296482 0.617068 Cr\n0.183389 0.682003 0.300692 Cr\n0.682003 0.183389 0.800692 Cr\n0.811933 0.390408 0.293167 H\n0.390408 0.811933 0.793167 H\n0.905407 0.273414 0.144870 H\n0.273414 0.905407 0.644870 H\n0.758116 0.838311 0.471980 H\n0.838311 0.758116 0.971980 H\n0.005135 0.550702 0.044236 H\n0.550702 0.005135 0.544236 H\n0.127774 0.915453 0.225632 O\n0.915453 0.127774 0.725632 O\n0.413406 0.797302 0.987711 O\n0.797302 0.413406 0.487711 O\n0.155674 0.188146 0.044244 O\n0.188146 0.155674 0.544244 O\n0.457698 0.964120 0.225410 O\n0.964120 0.457698 0.725410 O\n0.382336 0.592314 0.406364 O\n0.592314 0.382336 0.906364 O\n0.992963 0.704191 0.394198 O\n0.704191 0.992963 0.894198 O\n0.252604 0.521688 0.166108 O\n0.521688 0.252604 0.666108 O\n0.776659 0.359063 0.196186 O\n0.359063 0.776659 0.696186 O\n0.865874 0.631361 0.020477 O\n0.631361 0.865874 0.520477 O\n",
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"formula_full": "Li4 Cr4 H8 O18",
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{
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{
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