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{
"id": "mp-696275",
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"structure_string": "Sn1 H8 N2 Cl6\n1.0\n0.000000 5.165202 5.165202\n5.165202 0.000000 5.165202\n5.165202 5.165202 0.000000\nSn H N Cl\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Sn\n0.807725 0.807725 0.576825 H\n0.807725 0.576825 0.807725 H\n0.576825 0.807725 0.807725 H\n0.807725 0.807725 0.807725 H\n0.192275 0.192275 0.423175 H\n0.192275 0.423175 0.192275 H\n0.423175 0.192275 0.192275 H\n0.192275 0.192275 0.192275 H\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.761100 0.761100 0.238900 Cl\n0.238900 0.761100 0.238900 Cl\n0.761100 0.238900 0.238900 Cl\n0.238900 0.238900 0.761100 Cl\n0.761100 0.238900 0.761100 Cl\n0.238900 0.761100 0.761100 Cl\n",
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"formula_full": "Sn1 H8 N2 Cl6",
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"spacegroup": 225
},
{
"id": "mp-1035352",
"created_at": "2022-09-04T14:41:23.934512Z",
"structure_string": "Mg14 Cu1 Ni1 O16\n1.0\n8.520866 0.000000 0.000000\n0.000000 8.520866 0.000000\n0.000000 0.000000 4.244350\nMg Cu Ni O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.249839 0.500000 Mg\n0.000000 0.750161 0.500000 Mg\n0.500000 0.251314 0.500000 Mg\n0.500000 0.748686 0.500000 Mg\n0.249839 0.000000 0.500000 Mg\n0.251314 0.500000 0.500000 Mg\n0.750161 0.000000 0.500000 Mg\n0.748686 0.500000 0.500000 Mg\n0.249940 0.249940 0.000000 Mg\n0.249940 0.750060 0.000000 Mg\n0.750060 0.249940 0.000000 Mg\n0.750060 0.750060 0.000000 Mg\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Ni\n0.254032 0.000000 0.000000 O\n0.249642 0.500000 0.000000 O\n0.745968 0.000000 0.000000 O\n0.750358 0.500000 0.000000 O\n0.249632 0.249632 0.500000 O\n0.249632 0.750368 0.500000 O\n0.750368 0.249632 0.500000 O\n0.750368 0.750368 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.254032 0.000000 O\n0.000000 0.745968 0.000000 O\n0.500000 0.249642 0.000000 O\n0.500000 0.750358 0.000000 O\n",
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"density_atomic": 0.10384158714105306,
"volume": 308.1616997680597,
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"formula_full": "Mg14 Cu1 Ni1 O16",
"formula_reduced": "Mg14CuNiO16",
"formula_anonymous": "ABC14D16",
"energy": -200.52568497,
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"updated_at": "2021-11-28T01:35:27.007000Z",
"spacegroup": 123
},
{
"id": "mp-625621",
"created_at": "2022-09-04T14:41:24.134596Z",
"structure_string": "Ga4 H4 O8\n1.0\n0.000000 3.834512 4.888586\n3.564183 0.000000 4.888586\n3.564183 3.834512 0.000000\nGa H O\n4 4 8\ndirect\n0.808666 0.686300 0.083437 Ga\n0.421596 0.083437 0.686300 Ga\n0.166563 0.828404 0.441334 Ga\n0.563700 0.441334 0.828404 Ga\n0.176621 0.535078 0.260008 H\n0.714922 0.073379 0.221707 H\n0.989992 0.221707 0.073379 H\n0.028293 0.260008 0.535078 H\n0.757258 0.011855 0.746441 O\n0.484445 0.746441 0.011855 O\n0.238145 0.492742 0.765555 O\n0.503559 0.765555 0.492742 O\n0.008738 0.737016 0.256045 O\n0.512984 0.241262 0.251799 O\n0.993955 0.251799 0.241262 O\n0.998201 0.256045 0.737016 O\n",
"nsites": 16,
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"elements": [
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"H",
"O"
],
"chemical_system": "Ga-H-O",
"density": 5.106483426887475,
"density_atomic": 0.11973927704265878,
"volume": 133.623656290323,
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"formula_full": "Ga4 H4 O8",
"formula_reduced": "GaHO2",
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"updated_at": "2021-11-28T01:35:21.091000Z",
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},
{
"id": "mp-1213680",
"created_at": "2022-09-04T14:41:24.077555Z",
"structure_string": "Cs4 Dy8 Cl28\n1.0\n7.064892 0.000000 0.000000\n0.000000 12.761134 0.000000\n0.000000 0.000000 13.980013\nCs Dy Cl\n4 8 28\ndirect\n0.250000 0.804125 0.041727 Cs\n0.750000 0.195875 0.958273 Cs\n0.750000 0.304125 0.458273 Cs\n0.250000 0.695875 0.541727 Cs\n0.250000 0.459498 0.238350 Dy\n0.750000 0.540502 0.761650 Dy\n0.750000 0.959498 0.261650 Dy\n0.250000 0.040502 0.738350 Dy\n0.250000 0.156082 0.250034 Dy\n0.750000 0.843918 0.749966 Dy\n0.750000 0.656082 0.249966 Dy\n0.250000 0.343918 0.750034 Dy\n0.013025 0.306073 0.178574 Cl\n0.986975 0.693927 0.821426 Cl\n0.986975 0.806073 0.321426 Cl\n0.513025 0.693927 0.821426 Cl\n0.013025 0.193927 0.678574 Cl\n0.486975 0.306073 0.178574 Cl\n0.486975 0.193927 0.678574 Cl\n0.513025 0.806073 0.321426 Cl\n0.009088 0.574760 0.127452 Cl\n0.990912 0.425240 0.872548 Cl\n0.990912 0.074760 0.372548 Cl\n0.509088 0.425240 0.872548 Cl\n0.009088 0.925240 0.627452 Cl\n0.490912 0.574760 0.127452 Cl\n0.490912 0.925240 0.627452 Cl\n0.509088 0.074760 0.372548 Cl\n0.009567 0.040118 0.137309 Cl\n0.990433 0.959882 0.862691 Cl\n0.990433 0.540118 0.362691 Cl\n0.509567 0.959882 0.862691 Cl\n0.009567 0.459882 0.637309 Cl\n0.490433 0.040118 0.137309 Cl\n0.490433 0.459882 0.637309 Cl\n0.509567 0.540118 0.362691 Cl\n0.250000 0.310807 0.385814 Cl\n0.750000 0.689193 0.614186 Cl\n0.750000 0.810807 0.114186 Cl\n0.250000 0.189193 0.885814 Cl\n",
"nsites": 40,
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"elements": [
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"Dy",
"Cl"
],
"chemical_system": "Cl-Cs-Dy",
"density": 3.7209895039005505,
"density_atomic": 0.03173639696723544,
"volume": 1260.382520463677,
"volume_molar": 18.975502374189613,
"formula_full": "Cs4 Dy8 Cl28",
"formula_reduced": "CsDy2Cl7",
"formula_anonymous": "AB2C7",
"energy": -200.2571734,
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"spacegroup": 62
},
{
"id": "mp-1035753",
"created_at": "2022-09-04T14:41:23.142239Z",
"structure_string": "K1 Hf1 Mg14 O15\n1.0\n8.668918 0.000000 0.000000\n0.000000 8.748818 0.000000\n0.000000 0.000000 4.423136\nK Hf Mg O\n1 1 14 15\ndirect\n0.000545 0.000000 -0.000000 K\n0.008951 0.500000 -0.000000 Hf\n0.500744 0.000000 -0.000000 Mg\n0.501861 0.500000 -0.000000 Mg\n0.000486 0.238701 0.500000 Mg\n0.000486 0.761299 0.500000 Mg\n0.499356 0.248254 0.500000 Mg\n0.499356 0.751746 0.500000 Mg\n0.253956 0.000000 0.500000 Mg\n0.253423 0.500000 0.500000 Mg\n0.746706 0.000000 0.500000 Mg\n0.744448 0.500000 0.500000 Mg\n0.259451 0.240612 -0.000000 Mg\n0.259451 0.759388 0.000000 Mg\n0.741812 0.245001 -0.000000 Mg\n0.741812 0.754999 -0.000000 Mg\n0.276245 0.000000 -0.000000 O\n0.724899 0.000000 -0.000000 O\n0.745379 0.500000 -0.000000 O\n0.250003 0.243247 0.500000 O\n0.250003 0.756753 0.500000 O\n0.750311 0.250320 0.500000 O\n0.750311 0.749680 0.500000 O\n0.997935 0.000000 0.500000 O\n0.994520 0.500000 0.500000 O\n0.501230 0.000000 0.500000 O\n0.500625 0.500000 0.500000 O\n0.997710 0.270604 -0.000000 O\n0.997710 0.729396 -0.000000 O\n0.500139 0.257299 -0.000000 O\n0.500139 0.742701 -0.000000 O\n",
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"elements": [
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"Hf",
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],
"chemical_system": "Hf-K-Mg-O",
"density": 3.9493479285718682,
"density_atomic": 0.09240960711165533,
"volume": 335.46295638443496,
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"formula_full": "K1 Hf1 Mg14 O15",
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"spacegroup": 25
},
{
"id": "mp-720965",
"created_at": "2022-09-04T14:41:24.154321Z",
"structure_string": "Al8 H72 S4 O60\n1.0\n16.320257 0.000000 0.000000\n0.000000 7.931836 0.000000\n0.000000 4.565365 11.648096\nAl H S O\n8 72 4 60\ndirect\n0.916499 0.239710 0.956311 Al\n0.416499 0.760290 0.543689 Al\n0.083501 0.760290 0.043689 Al\n0.583501 0.239710 0.456311 Al\n0.953271 0.904046 0.189310 Al\n0.453271 0.095954 0.310690 Al\n0.046729 0.095954 0.810690 Al\n0.546729 0.904046 0.689310 Al\n0.158611 0.177646 0.114455 H\n0.658611 0.822354 0.385545 H\n0.841389 0.822354 0.885545 H\n0.341389 0.177646 0.614455 H\n0.914946 0.532867 0.678156 H\n0.414946 0.467133 0.821844 H\n0.085054 0.467133 0.321844 H\n0.585054 0.532867 0.178156 H\n0.794359 0.103465 0.183863 H\n0.294359 0.896535 0.316137 H\n0.205641 0.896535 0.816137 H\n0.705641 0.103465 0.683863 H\n0.069084 0.622997 0.763108 H\n0.569084 0.377003 0.736892 H\n0.930916 0.377003 0.236892 H\n0.430916 0.622997 0.263108 H\n0.828926 0.534921 0.902852 H\n0.328926 0.465079 0.597148 H\n0.171074 0.465079 0.097148 H\n0.671074 0.534921 0.402852 H\n0.774149 0.343792 0.913210 H\n0.274149 0.656208 0.586790 H\n0.225851 0.656208 0.086790 H\n0.725851 0.343792 0.413210 H\n0.819969 0.746752 0.187112 H\n0.319969 0.253248 0.312888 H\n0.180031 0.253248 0.812888 H\n0.680031 0.746752 0.687112 H\n0.875604 0.621842 0.306445 H\n0.375604 0.378158 0.193555 H\n0.124396 0.378158 0.693555 H\n0.624396 0.621842 0.806445 H\n0.961235 0.029925 0.349383 H\n0.461235 0.970075 0.150617 H\n0.038765 0.970075 0.650617 H\n0.538765 0.029925 0.849383 H\n0.039703 0.888701 0.360225 H\n0.539703 0.111299 0.139775 H\n0.960297 0.111299 0.639775 H\n0.460297 0.888701 0.860225 H\n0.783834 0.151220 0.297823 H\n0.283834 0.848780 0.202177 H\n0.216166 0.848780 0.702177 H\n0.716166 0.151220 0.797823 H\n0.700731 0.398908 0.125197 H\n0.200731 0.601092 0.374803 H\n0.299269 0.601092 0.874803 H\n0.799269 0.398908 0.625197 H\n0.737635 0.453297 0.128590 H\n0.237635 0.546703 0.371410 H\n0.262365 0.546703 0.871410 H\n0.762365 0.453297 0.628590 H\n0.691597 0.745948 0.128816 H\n0.191597 0.254052 0.371184 H\n0.308403 0.254052 0.871184 H\n0.808403 0.745948 0.628816 H\n0.756862 0.863639 0.829812 H\n0.256862 0.136361 0.670188 H\n0.243138 0.136361 0.170188 H\n0.743138 0.863639 0.329812 H\n0.753975 0.765322 0.029245 H\n0.253975 0.234678 0.470755 H\n0.246025 0.234678 0.970755 H\n0.746025 0.765322 0.529245 H\n0.902034 0.282693 0.155605 H\n0.402034 0.717307 0.344395 H\n0.097966 0.717307 0.844395 H\n0.597966 0.282693 0.655605 H\n0.942220 0.612127 0.646730 H\n0.442220 0.387873 0.853270 H\n0.057780 0.387873 0.353270 H\n0.557780 0.612127 0.146730 H\n0.875514 0.272883 0.451019 S\n0.375514 0.727117 0.048981 S\n0.124486 0.727117 0.548981 S\n0.624486 0.272883 0.951019 S\n0.789804 0.247266 0.410292 O\n0.289804 0.752734 0.089708 O\n0.210196 0.752734 0.589708 O\n0.710196 0.247266 0.910292 O\n0.891183 0.468779 0.418746 O\n0.391183 0.531221 0.081254 O\n0.108817 0.531221 0.581254 O\n0.608817 0.468779 0.918746 O\n0.934611 0.193938 0.391904 O\n0.434611 0.806062 0.108096 O\n0.065389 0.806062 0.608096 O\n0.565389 0.193938 0.891904 O\n0.880490 0.178778 0.577138 O\n0.380490 0.821222 0.922862 O\n0.119510 0.821222 0.422862 O\n0.619510 0.178778 0.077138 O\n0.078733 0.234416 0.998885 O\n0.578733 0.765584 0.501115 O\n0.921267 0.765584 0.001115 O\n0.421267 0.234416 0.498885 O\n0.959489 0.173661 0.855135 O\n0.459489 0.826339 0.644865 O\n0.040511 0.826339 0.144865 O\n0.540511 0.173661 0.355135 O\n0.903139 0.097952 0.096734 O\n0.403139 0.902048 0.403266 O\n0.096861 0.902048 0.903266 O\n0.596861 0.097952 0.596734 O\n0.907165 0.403652 0.160543 O\n0.407165 0.596348 0.339457 O\n0.092835 0.596348 0.839457 O\n0.592835 0.403652 0.660543 O\n0.837032 0.406031 0.911249 O\n0.337032 0.593969 0.588751 O\n0.162968 0.593969 0.088751 O\n0.662968 0.406031 0.411249 O\n0.871716 0.738795 0.235121 O\n0.371716 0.261205 0.264879 O\n0.128284 0.261205 0.764879 O\n0.628284 0.738795 0.735121 O\n0.986626 0.944036 0.316346 O\n0.486626 0.055964 0.183654 O\n0.013374 0.055964 0.683654 O\n0.513374 0.944036 0.816346 O\n0.775207 0.059055 0.263106 O\n0.275207 0.940945 0.236894 O\n0.224793 0.940945 0.736894 O\n0.724793 0.059055 0.763106 O\n0.745959 0.790014 0.100822 O\n0.245959 0.209986 0.399178 O\n0.254041 0.209986 0.899178 O\n0.754041 0.790014 0.600822 O\n0.790448 0.758800 0.884445 O\n0.290448 0.241200 0.615555 O\n0.209552 0.241200 0.115555 O\n0.709552 0.758800 0.384445 O\n0.977445 0.657067 0.999317 O\n0.477445 0.342933 0.500683 O\n0.022555 0.342933 0.000683 O\n0.522555 0.657067 0.499317 O\n",
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"formula_full": "Al8 H72 S4 O60",
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{
"id": "mp-1001021",
"created_at": "2022-09-04T14:41:23.000549Z",
"structure_string": "Y4 Zn2 Se8\n1.0\n0.000000 5.778746 5.778746\n5.778746 0.000000 5.778746\n5.778746 5.778746 0.000000\nY Zn Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Y\n0.625000 0.125000 0.625000 Y\n0.625000 0.625000 0.125000 Y\n0.625000 0.625000 0.625000 Y\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.869724 0.376759 0.376759 Se\n0.376759 0.869724 0.376759 Se\n0.376759 0.376759 0.869724 Se\n0.376759 0.376759 0.376759 Se\n0.380276 0.873241 0.873241 Se\n0.873241 0.380276 0.873241 Se\n0.873241 0.873241 0.380276 Se\n0.873241 0.873241 0.873241 Se\n",
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