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{
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{
"id": "mp-698396",
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"structure_string": "Cu2 H8 C4 N2 Cl6 O2\n1.0\n6.320241 0.000000 0.000000\n1.106281 7.844156 0.000000\n1.960560 2.464449 7.769967\nCu H C N Cl O\n2 8 4 2 6 2\ndirect\n0.703289 0.911379 0.612463 Cu\n0.296711 0.088621 0.387537 Cu\n0.969845 0.277637 0.753653 H\n0.030155 0.722363 0.246347 H\n0.913613 0.462039 0.858494 H\n0.086387 0.537961 0.141506 H\n0.719068 0.527215 0.572693 H\n0.280932 0.472785 0.427307 H\n0.509987 0.360047 0.708879 H\n0.490013 0.639953 0.291121 H\n0.884561 0.324804 0.865024 C\n0.115439 0.675196 0.134976 C\n0.569210 0.495360 0.675296 C\n0.430790 0.504640 0.324704 C\n0.757148 0.229779 0.986239 N\n0.242852 0.770221 0.013761 N\n0.621244 0.924662 0.359726 Cl\n0.378756 0.075338 0.640274 Cl\n0.017891 0.759516 0.565442 Cl\n0.982109 0.240484 0.434558 Cl\n0.756028 0.916962 0.857380 Cl\n0.243972 0.083038 0.142620 Cl\n0.477749 0.605733 0.745942 O\n0.522251 0.394267 0.254058 O\n",
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"formula_full": "Cu2 H8 C4 N2 Cl6 O2",
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{
"id": "mp-601202",
"created_at": "2022-09-04T14:42:13.813526Z",
"structure_string": "Na4 H8 C4 S4 O16 F12\n1.0\n5.496876 0.000000 0.000000\n0.000000 6.535904 0.000000\n0.000000 0.000000 17.692024\nNa H C S O F\n4 8 4 4 16 12\ndirect\n0.750000 0.935022 0.263247 Na\n0.750000 0.435022 0.236753 Na\n0.250000 0.064978 0.736753 Na\n0.250000 0.564978 0.763247 Na\n0.606141 0.254889 0.375271 H\n0.893859 0.754889 0.124729 H\n0.106141 0.745111 0.624729 H\n0.393859 0.245111 0.875271 H\n0.393859 0.745111 0.624729 H\n0.106141 0.245111 0.875271 H\n0.893859 0.254889 0.375271 H\n0.606141 0.754889 0.124729 H\n0.250000 0.777072 0.429061 C\n0.250000 0.277072 0.070939 C\n0.750000 0.222928 0.570939 C\n0.750000 0.722928 0.929061 C\n0.250000 0.612199 0.342966 S\n0.250000 0.112199 0.157034 S\n0.750000 0.387801 0.657034 S\n0.750000 0.887801 0.842966 S\n0.750000 0.212663 0.346791 O\n0.750000 0.712663 0.153209 O\n0.250000 0.787337 0.653209 O\n0.250000 0.287337 0.846791 O\n0.250000 0.403752 0.372798 O\n0.250000 0.903752 0.127202 O\n0.750000 0.596248 0.627202 O\n0.750000 0.096248 0.872798 O\n0.473334 0.671277 0.303864 O\n0.026666 0.171277 0.196136 O\n0.973334 0.328723 0.696136 O\n0.526666 0.828723 0.803864 O\n0.526666 0.328723 0.696136 O\n0.973334 0.828723 0.803864 O\n0.026666 0.671277 0.303864 O\n0.473334 0.171277 0.196136 O\n0.250000 0.977873 0.409481 F\n0.250000 0.477873 0.090519 F\n0.750000 0.022127 0.590519 F\n0.750000 0.522127 0.909481 F\n0.450003 0.739646 0.471714 F\n0.049997 0.239646 0.028286 F\n0.950003 0.260354 0.528286 F\n0.549997 0.760354 0.971714 F\n0.549997 0.260354 0.528286 F\n0.950003 0.760354 0.971714 F\n0.049997 0.739646 0.471714 F\n0.450003 0.239646 0.028286 F\n",
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"formula_full": "Na4 H8 C4 S4 O16 F12",
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"spacegroup": 62
},
{
"id": "mp-1213673",
"created_at": "2022-09-04T14:45:25.215694Z",
"structure_string": "Cs1 Li1 H4 W2 S1 O3\n1.0\n-0.929352 0.000000 -9.968863\n0.000000 -5.353185 0.000000\n-3.618040 2.676593 2.683020\nCs Li H W S O\n1 1 4 2 1 3\ndirect\n0.051413 0.001658 0.003317 Cs\n0.724428 0.534568 0.069135 Li\n0.279386 0.534061 0.682614 H\n0.279386 0.148553 0.682614 H\n0.514455 0.353170 0.706339 H\n0.304816 0.596402 0.192805 H\n0.384508 0.839062 0.678125 W\n0.445851 0.506103 0.012207 W\n0.784255 0.237059 0.474117 S\n0.847402 0.432523 0.865045 O\n0.679050 0.398916 0.324941 O\n0.679050 0.926025 0.324941 O\n",
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"elements": [
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"H",
"W",
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],
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"density_atomic": 0.05813240402903133,
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"formula_full": "Cs1 Li1 H4 W2 S1 O3",
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"spacegroup": 8
},
{
"id": "mp-1212621",
"created_at": "2022-09-04T14:39:43.320864Z",
"structure_string": "H8 C12 N4 Cl4 O4 F16\n1.0\n5.636126 0.000000 0.000000\n0.000000 10.184876 0.000000\n0.000000 1.945851 12.101550\nH C N Cl O F\n8 12 4 4 4 16\ndirect\n0.978370 0.869366 0.024623 H\n0.021630 0.130634 0.975377 H\n0.478370 0.630634 0.975377 H\n0.521630 0.369366 0.024623 H\n0.796565 0.747549 0.103169 H\n0.203435 0.252451 0.896831 H\n0.296565 0.752451 0.896831 H\n0.703435 0.247549 0.103169 H\n0.722684 0.945438 0.111529 C\n0.277316 0.054562 0.888471 C\n0.222684 0.554562 0.888471 C\n0.777316 0.445438 0.111529 C\n0.589651 0.893568 0.315996 C\n0.410349 0.106432 0.684004 C\n0.089651 0.606432 0.684004 C\n0.910349 0.393568 0.315996 C\n0.511454 0.906164 0.192451 C\n0.488546 0.093836 0.807549 C\n0.011454 0.593836 0.807549 C\n0.988546 0.406164 0.192451 C\n0.840853 0.845768 0.079347 N\n0.159147 0.154232 0.920653 N\n0.340853 0.654232 0.920653 N\n0.659147 0.345768 0.079347 N\n0.853488 0.646578 0.591411 Cl\n0.146512 0.353422 0.408589 Cl\n0.353488 0.853422 0.408589 Cl\n0.646512 0.146578 0.591411 Cl\n0.731333 0.565910 0.083553 O\n0.268667 0.434090 0.916447 O\n0.231333 0.934090 0.916447 O\n0.768667 0.065910 0.083553 O\n0.758782 0.796237 0.333736 F\n0.241218 0.203763 0.666264 F\n0.258782 0.703763 0.666264 F\n0.741218 0.296237 0.333736 F\n0.416754 0.785909 0.177375 F\n0.583246 0.214091 0.822625 F\n0.916754 0.714091 0.822625 F\n0.083246 0.285909 0.177375 F\n0.806577 0.509175 0.333567 F\n0.193423 0.490825 0.666433 F\n0.306577 0.990825 0.666433 F\n0.693423 0.009175 0.333567 F\n0.337532 0.000181 0.172180 F\n0.662468 0.999819 0.827820 F\n0.837532 0.499819 0.827820 F\n0.162468 0.500181 0.172180 F\n",
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"formula_full": "H8 C12 N4 Cl4 O4 F16",
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},
{
"id": "mp-1181798",
"created_at": "2022-09-04T14:39:06.326677Z",
"structure_string": "K4 Na4 Ti4 H8 O12 F16\n1.0\n11.071314 0.427966 0.000000\n-2.371897 10.087969 0.000000\n0.000000 0.000000 6.419980\nK Na Ti H O F\n4 4 4 8 12 16\ndirect\n0.365692 0.347786 0.664756 K\n0.634308 0.152214 0.164756 K\n0.634308 0.652214 0.335244 K\n0.365692 0.847786 0.835244 K\n0.099689 0.720368 0.433014 Na\n0.900311 0.779632 0.933014 Na\n0.900311 0.279632 0.566986 Na\n0.099689 0.220368 0.066986 Na\n0.151750 0.519844 0.940075 Ti\n0.848250 0.980156 0.440075 Ti\n0.848250 0.480156 0.059925 Ti\n0.151750 0.019844 0.559925 Ti\n0.356245 0.948184 0.361756 H\n0.643755 0.551816 0.861756 H\n0.643755 0.051816 0.638244 H\n0.356245 0.448184 0.138244 H\n0.005167 0.492500 0.444092 H\n0.994833 0.007500 0.944092 H\n0.994833 0.507500 0.555908 H\n0.005167 0.992500 0.055908 H\n0.446114 0.925688 0.255405 O\n0.553886 0.574312 0.755405 O\n0.553886 0.074312 0.744595 O\n0.446114 0.425688 0.244595 O\n0.274400 0.452006 0.027494 O\n0.725600 0.047994 0.527494 O\n0.725600 0.547994 0.972506 O\n0.274400 0.952006 0.472506 O\n0.479037 0.828033 0.365564 O\n0.520963 0.671967 0.865564 O\n0.520963 0.171967 0.634436 O\n0.479037 0.328033 0.134436 O\n0.026820 0.423567 0.138579 F\n0.973180 0.076433 0.638579 F\n0.973180 0.576433 0.861421 F\n0.026820 0.923567 0.361421 F\n0.214085 0.620382 0.705135 F\n0.785915 0.879618 0.205135 F\n0.785915 0.379618 0.294865 F\n0.214085 0.120382 0.794865 F\n0.176171 0.670341 0.115196 F\n0.823829 0.829659 0.615196 F\n0.823829 0.329659 0.884804 F\n0.176171 0.170341 0.384804 F\n0.092280 0.368754 0.766380 F\n0.907720 0.131246 0.266380 F\n0.907720 0.631246 0.233620 F\n0.092280 0.868754 0.733620 F\n",
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"formula_full": "K4 Na4 Ti4 H8 O12 F16",
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{
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"structure_string": "Na4 H8 C4 S4 O16 F12\n1.0\n7.523702 0.000000 0.000000\n0.000000 10.270202 0.000000\n0.000000 3.880837 9.979615\nNa H C S O F\n4 8 4 4 16 12\ndirect\n0.030971 0.498354 0.768725 Na\n0.469029 0.498354 0.268725 Na\n0.969029 0.501646 0.231275 Na\n0.530971 0.501646 0.731275 Na\n0.760302 0.220798 0.417173 H\n0.239051 0.834655 0.514394 H\n0.260302 0.779202 0.082827 H\n0.739051 0.165345 0.985606 H\n0.239698 0.779202 0.582827 H\n0.260949 0.834655 0.014394 H\n0.760949 0.165345 0.485606 H\n0.739698 0.220798 0.917173 H\n0.691358 0.856541 0.394666 C\n0.308642 0.143459 0.605334 C\n0.191358 0.143459 0.105334 C\n0.808642 0.856541 0.894666 C\n0.671536 0.693517 0.936766 S\n0.171536 0.306483 0.563234 S\n0.328464 0.306483 0.063234 S\n0.828464 0.693517 0.436766 S\n0.238051 0.520721 0.116268 O\n0.725010 0.636485 0.337212 O\n0.506204 0.265791 0.107401 O\n0.261949 0.520721 0.616268 O\n0.774990 0.636485 0.837212 O\n0.294194 0.389556 0.923701 O\n0.705806 0.610444 0.076299 O\n0.274990 0.363515 0.662788 O\n0.738051 0.479279 0.383732 O\n0.761949 0.479279 0.883732 O\n0.205806 0.389556 0.423701 O\n0.493796 0.734209 0.892599 O\n0.225010 0.363515 0.162788 O\n0.006204 0.734209 0.392599 O\n0.794194 0.610444 0.576299 O\n0.993796 0.265791 0.607401 O\n0.270824 0.055649 0.730114 F\n0.766742 0.917746 0.983135 F\n0.229176 0.055649 0.230114 F\n0.233258 0.082254 0.016865 F\n0.017070 0.175380 0.095922 F\n0.733258 0.917746 0.483135 F\n0.982930 0.824620 0.904078 F\n0.266742 0.082254 0.516865 F\n0.517070 0.824620 0.404078 F\n0.482930 0.175380 0.595922 F\n0.770824 0.944351 0.769886 F\n0.729176 0.944351 0.269886 F\n",
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{
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"structure_string": "Na4 Mn2 P2 H2 O6 F8\n1.0\n-5.519536 0.000279 1.941166\n-0.053369 -0.000918 -7.048814\n0.000029 -7.973815 -0.001026\nNa Mn P H O F\n4 2 2 2 6 8\ndirect\n0.499984 0.000005 0.500005 Na\n0.499993 0.000025 0.000001 Na\n0.480946 0.459093 0.749951 Na\n0.519100 0.540906 0.250044 Na\n0.999937 0.499957 0.000045 Mn\n0.000031 0.500044 0.499992 Mn\n0.955906 0.881092 0.749908 P\n0.044102 0.118909 0.250108 P\n0.915252 0.185698 0.749955 H\n0.084737 0.814286 0.250032 H\n0.810256 0.035093 0.749889 O\n0.189727 0.964885 0.250109 O\n0.919873 0.765605 0.588801 O\n0.080089 0.234419 0.088971 O\n0.080100 0.234395 0.411206 O\n0.919964 0.765566 0.911034 O\n0.061448 0.394788 0.749986 F\n0.938553 0.605210 0.250008 F\n0.235695 0.029576 0.749878 F\n0.764294 0.970430 0.250100 F\n0.632483 0.335219 0.517228 F\n0.367520 0.664810 0.017287 F\n0.367575 0.664814 0.482745 F\n0.632437 0.335176 0.982715 F\n",
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{
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