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{
"id": "mp-605347",
"created_at": "2022-09-04T14:41:36.387817Z",
"structure_string": "Hg4 Te4 H16 O24\n1.0\n6.175058 0.000000 0.000000\n0.000000 8.435562 0.000000\n0.000000 0.000000 11.023827\nHg Te H O\n4 4 16 24\ndirect\n0.359238 0.091825 0.026195 Hg\n0.140762 0.091825 0.526195 Hg\n0.859238 0.591825 0.473805 Hg\n0.640762 0.591825 0.973805 Hg\n0.854298 0.087627 0.142644 Te\n0.145702 0.587627 0.857356 Te\n0.645702 0.087627 0.642644 Te\n0.354298 0.587627 0.357356 Te\n0.012889 0.865005 0.916098 H\n0.987111 0.365005 0.083902 H\n0.657150 0.607976 0.217916 H\n0.865948 0.865933 0.717398 H\n0.134052 0.365933 0.282602 H\n0.365948 0.365933 0.782602 H\n0.792932 0.154963 0.845459 H\n0.512889 0.365005 0.583902 H\n0.707068 0.154963 0.345459 H\n0.157150 0.107976 0.282084 H\n0.292932 0.654963 0.654541 H\n0.842850 0.607976 0.717916 H\n0.487111 0.865005 0.416098 H\n0.342850 0.107976 0.782084 H\n0.207068 0.654963 0.154541 H\n0.634052 0.865933 0.217398 H\n0.210135 0.379926 0.361855 O\n0.549557 0.506541 0.482432 O\n0.475752 0.287205 0.649913 O\n0.641615 0.154213 0.263532 O\n0.053686 0.020107 0.273947 O\n0.789865 0.879926 0.638145 O\n0.858385 0.154213 0.763532 O\n0.141615 0.654213 0.236468 O\n0.975752 0.787205 0.850087 O\n0.950443 0.506541 0.982432 O\n0.358385 0.654213 0.736468 O\n0.170712 0.674242 0.483618 O\n0.710135 0.879926 0.138145 O\n0.049557 0.006541 0.017568 O\n0.670712 0.174242 0.016382 O\n0.446314 0.020107 0.773947 O\n0.450443 0.006541 0.517568 O\n0.024248 0.287205 0.149913 O\n0.829288 0.174242 0.516382 O\n0.289865 0.379926 0.861855 O\n0.946314 0.520107 0.726053 O\n0.524248 0.787205 0.350087 O\n0.553686 0.520107 0.226053 O\n0.329288 0.674242 0.983618 O\n",
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"H",
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"formula_full": "Hg4 Te4 H16 O24",
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"spacegroup": 33
},
{
"id": "mp-865225",
"created_at": "2022-09-04T14:41:36.396462Z",
"structure_string": "Tm1 Mg1 Au2\n1.0\n0.000000 3.442759 3.442759\n3.442759 0.000000 3.442759\n3.442759 3.442759 0.000000\nTm Mg Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
"nsites": 4,
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"elements": [
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],
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"density": 11.94716412484237,
"density_atomic": 0.04901286943266374,
"volume": 81.61121856975532,
"volume_molar": 12.28685614555481,
"formula_full": "Tm1 Mg1 Au2",
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"updated_at": "2021-11-28T01:35:27.883000Z",
"spacegroup": 225
},
{
"id": "mp-1095739",
"created_at": "2022-09-04T14:41:36.436007Z",
"structure_string": "V2 Tc1 W1\n1.0\n-4.469869 5.187840 7.336911\n4.469869 -5.187840 7.336911\n4.469869 5.187840 -7.336911\nV Tc W\n2 1 1\ndirect\n0.000000 0.249194 0.249194 V\n0.000000 0.750806 0.750806 V\n0.000000 0.000000 0.000000 Tc\n0.000000 0.500000 0.500000 W\n",
"nsites": 4,
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"elements": [
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"Tc",
"W"
],
"chemical_system": "Tc-V-W",
"density": 0.93629416683113,
"density_atomic": 0.005877672453694495,
"volume": 680.5414952113813,
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"formula_full": "V2 Tc1 W1",
"formula_reduced": "V2TcW",
"formula_anonymous": "ABC2",
"energy": -24.35741673,
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"updated_at": "2021-11-28T01:35:25.980000Z",
"spacegroup": 71
},
{
"id": "mp-24013",
"created_at": "2022-09-04T14:41:36.440106Z",
"structure_string": "Cr8 Cu8 H144 N48 Cl40\n1.0\n13.779177 0.000000 7.955412\n4.593059 12.991133 7.955412\n0.000000 0.000000 15.910823\nH N Cl Cr Cu\n144 48 40 8 8\ndirect\n0.999238 0.926746 0.190365 H\n0.573254 0.309635 0.116349 H\n0.116349 0.500762 0.573254 H\n0.573254 0.116349 0.500762 H\n0.309635 0.500762 0.116349 H\n0.309635 0.116349 0.573254 H\n0.116349 0.309635 0.500762 H\n0.190365 0.999238 0.926746 H\n0.926746 0.190365 0.999238 H\n0.383651 0.999238 0.190365 H\n0.926746 0.383651 0.190365 H\n0.383651 0.926746 0.999238 H\n0.190365 0.926746 0.383651 H\n0.999238 0.190365 0.383651 H\n0.999238 0.383651 0.926746 H\n0.116349 0.573254 0.309635 H\n0.500762 0.116349 0.309635 H\n0.500762 0.573254 0.116349 H\n0.573254 0.500762 0.309635 H\n0.309635 0.573254 0.500762 H\n0.500762 0.309635 0.573254 H\n0.190365 0.383651 0.999238 H\n0.383651 0.190365 0.926746 H\n0.926746 0.999238 0.383651 H\n0.000762 0.073254 0.809635 H\n0.426746 0.690365 0.883651 H\n0.883651 0.499238 0.426746 H\n0.426746 0.883651 0.499238 H\n0.690365 0.499238 0.883651 H\n0.690365 0.883651 0.426746 H\n0.883651 0.690365 0.499238 H\n0.809635 0.000762 0.073254 H\n0.073254 0.809635 0.000762 H\n0.616349 0.000762 0.809635 H\n0.073254 0.616349 0.809635 H\n0.616349 0.073254 0.000762 H\n0.809635 0.073254 0.616349 H\n0.000762 0.809635 0.616349 H\n0.000762 0.616349 0.073254 H\n0.883651 0.426746 0.690365 H\n0.499238 0.883651 0.690365 H\n0.499238 0.426746 0.883651 H\n0.426746 0.499238 0.690365 H\n0.690365 0.426746 0.499238 H\n0.499238 0.690365 0.426746 H\n0.809635 0.616349 0.000762 H\n0.616349 0.809635 0.073254 H\n0.073254 0.000762 0.616349 H\n0.879194 0.975795 0.193803 H\n0.524205 0.306197 0.048792 H\n0.048792 0.620806 0.524205 H\n0.524205 0.048792 0.620806 H\n0.306197 0.620806 0.048792 H\n0.306197 0.048792 0.524205 H\n0.048792 0.306197 0.620806 H\n0.193803 0.879194 0.975795 H\n0.975795 0.193803 0.879194 H\n0.451208 0.879194 0.193803 H\n0.975795 0.451208 0.193803 H\n0.451208 0.975795 0.879194 H\n0.193803 0.975795 0.451208 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H\n0.548792 0.806197 0.024205 H\n0.024205 0.120806 0.548792 H\n0.938979 0.053209 0.163516 H\n0.446791 0.336484 0.155704 H\n0.155704 0.561021 0.446791 H\n0.446791 0.155704 0.561021 H\n0.336484 0.561021 0.155704 H\n0.336484 0.155704 0.446791 H\n0.155704 0.336484 0.561021 H\n0.163516 0.938979 0.053209 H\n0.053209 0.163516 0.938979 H\n0.344296 0.938979 0.163516 H\n0.053209 0.344296 0.163516 H\n0.344296 0.053209 0.938979 H\n0.163516 0.053209 0.344296 H\n0.938979 0.163516 0.344296 H\n0.938979 0.344296 0.053209 H\n0.155704 0.446791 0.336484 H\n0.561021 0.155704 0.336484 H\n0.561021 0.446791 0.155704 H\n0.446791 0.561021 0.336484 H\n0.336484 0.446791 0.561021 H\n0.561021 0.336484 0.446791 H\n0.163516 0.344296 0.938979 H\n0.344296 0.163516 0.053209 H\n0.053209 0.938979 0.344296 H\n0.061021 0.946791 0.836484 H\n0.553209 0.663516 0.844296 H\n0.844296 0.438979 0.553209 H\n0.553209 0.844296 0.438979 H\n0.663516 0.438979 0.844296 H\n0.663516 0.844296 0.553209 H\n0.844296 0.663516 0.438979 H\n0.836484 0.061021 0.946791 H\n0.946791 0.836484 0.061021 H\n0.655704 0.061021 0.836484 H\n0.946791 0.655704 0.836484 H\n0.655704 0.946791 0.061021 H\n0.836484 0.946791 0.655704 H\n0.061021 0.836484 0.655704 H\n0.061021 0.655704 0.946791 H\n0.844296 0.553209 0.663516 H\n0.438979 0.844296 0.663516 H\n0.438979 0.553209 0.844296 H\n0.553209 0.438979 0.663516 H\n0.663516 0.553209 0.438979 H\n0.438979 0.663516 0.553209 H\n0.836484 0.655704 0.061021 H\n0.655704 0.836484 0.946791 H\n0.946791 0.061021 0.655704 H\n0.948488 0.989102 0.153822 N\n0.510898 0.346178 0.091412 N\n0.091412 0.551512 0.510898 N\n0.510898 0.091412 0.551512 N\n0.346178 0.551512 0.091412 N\n0.346178 0.091412 0.510898 N\n0.091412 0.346178 0.551512 N\n0.153822 0.948488 0.989102 N\n0.989102 0.153822 0.948488 N\n0.408588 0.948488 0.153822 N\n0.989102 0.408588 0.153822 N\n0.408588 0.989102 0.948488 N\n0.153822 0.989102 0.408588 N\n0.948488 0.153822 0.408588 N\n0.948488 0.408588 0.989102 N\n0.091412 0.510898 0.346178 N\n0.551512 0.091412 0.346178 N\n0.551512 0.510898 0.091412 N\n0.510898 0.551512 0.346178 N\n0.346178 0.510898 0.551512 N\n0.551512 0.346178 0.510898 N\n0.153822 0.408588 0.948488 N\n0.408588 0.153822 0.989102 N\n0.989102 0.948488 0.408588 N\n0.051512 0.010898 0.846178 N\n0.489102 0.653822 0.908588 N\n0.908588 0.448488 0.489102 N\n0.489102 0.908588 0.448488 N\n0.653822 0.448488 0.908588 N\n0.653822 0.908588 0.489102 N\n0.908588 0.653822 0.448488 N\n0.846178 0.051512 0.010898 N\n0.010898 0.846178 0.051512 N\n0.591412 0.051512 0.846178 N\n0.010898 0.591412 0.846178 N\n0.591412 0.010898 0.051512 N\n0.846178 0.010898 0.591412 N\n0.051512 0.846178 0.591412 N\n0.051512 0.591412 0.010898 N\n0.908588 0.489102 0.653822 N\n0.448488 0.908588 0.653822 N\n0.448488 0.489102 0.908588 N\n0.489102 0.448488 0.653822 N\n0.653822 0.489102 0.448488 N\n0.448488 0.653822 0.489102 N\n0.846178 0.591412 0.051512 N\n0.591412 0.846178 0.010898 N\n0.010898 0.051512 0.591412 N\n0.191061 0.191061 0.191061 Cl\n0.308939 0.308939 0.573184 Cl\n0.573184 0.308939 0.308939 Cl\n0.308939 0.573184 0.308939 Cl\n0.926816 0.191061 0.191061 Cl\n0.191061 0.926816 0.191061 Cl\n0.191061 0.191061 0.926816 Cl\n0.308939 0.308939 0.308939 Cl\n0.808939 0.808939 0.808939 Cl\n0.691061 0.691061 0.426816 Cl\n0.426816 0.691061 0.691061 Cl\n0.691061 0.426816 0.691061 Cl\n0.073184 0.808939 0.808939 Cl\n0.808939 0.073184 0.808939 Cl\n0.808939 0.808939 0.073184 Cl\n0.691061 0.691061 0.691061 Cl\n0.750000 0.096388 0.403612 Cl\n0.403612 0.096388 0.250000 Cl\n0.250000 0.750000 0.403612 Cl\n0.403612 0.250000 0.750000 Cl\n0.096388 0.750000 0.250000 Cl\n0.096388 0.250000 0.403612 Cl\n0.250000 0.096388 0.750000 Cl\n0.403612 0.750000 0.096388 Cl\n0.096388 0.403612 0.750000 Cl\n0.750000 0.403612 0.250000 Cl\n0.750000 0.250000 0.096388 Cl\n0.250000 0.403612 0.096388 Cl\n0.250000 0.903612 0.596388 Cl\n0.596388 0.903612 0.750000 Cl\n0.750000 0.250000 0.596388 Cl\n0.596388 0.750000 0.250000 Cl\n0.903612 0.250000 0.750000 Cl\n0.903612 0.750000 0.596388 Cl\n0.750000 0.903612 0.250000 Cl\n0.596388 0.250000 0.903612 Cl\n0.903612 0.596388 0.250000 Cl\n0.250000 0.596388 0.750000 Cl\n0.250000 0.750000 0.903612 Cl\n0.750000 0.596388 0.903612 Cl\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.250000 0.250000 0.250000 Cu\n0.250000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.750000 0.250000 0.750000 Cu\n",
"nsites": 248,
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"elements": [
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"N",
"Cl",
"Cr",
"Cu"
],
"chemical_system": "Cl-Cr-Cu-H-N",
"density": 1.8423090041908725,
"density_atomic": 0.08707404671059829,
"volume": 2848.1506185678913,
"volume_molar": 6.916114488184238,
"formula_full": "Cr8 Cu8 H144 N48 Cl40",
"formula_reduced": "CrCuH18N6Cl5",
"formula_anonymous": "ABC5D6E18",
"energy": -1253.24449542,
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"updated_at": "2021-11-28T01:35:29.841000Z",
"spacegroup": 228
},
{
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"created_at": "2022-09-04T14:41:36.478549Z",
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{
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"structure_string": "K1 Li1 Ni2 H3 Se2 O10\n1.0\n4.595012 3.140512 -2.160327\n4.595022 -3.140505 -2.160328\n0.589008 0.000014 -8.047799\nK Li Ni H Se O\n1 1 2 3 2 10\ndirect\n0.514054 0.514052 0.532142 K\n0.403600 0.403600 0.262014 Li\n0.987992 0.499541 0.017257 Ni\n0.499542 0.987991 0.017256 Ni\n0.755337 0.755337 0.719829 H\n0.200685 0.200682 0.254320 H\n0.590494 0.590493 0.892020 H\n0.910062 0.910063 0.263951 Se\n0.089581 0.089585 0.745277 Se\n0.793114 0.793115 0.500202 O\n0.203368 0.203373 0.512777 O\n0.253144 0.786134 0.233552 O\n0.786135 0.253144 0.233554 O\n0.760813 0.198900 0.810017 O\n0.198898 0.760816 0.810016 O\n0.696130 0.696129 0.864608 O\n0.291219 0.291215 0.128348 O\n0.749038 0.749037 0.174402 O\n0.200272 0.200272 0.851125 O\n",
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{
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{
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}