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{
"id": "mp-1201594",
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"structure_string": "Nd22 Hg90\n1.0\n0.000000 11.196020 11.196020\n11.196020 0.000000 11.196020\n11.196020 11.196020 0.000000\nNd Hg\n22 90\ndirect\n0.000000 0.000000 0.000000 Nd\n0.015736 0.329761 0.638766 Nd\n0.015736 0.015736 0.638766 Nd\n0.329761 0.015736 0.638766 Nd\n0.015736 0.638766 0.329761 Nd\n0.329761 0.638766 0.015736 Nd\n0.015736 0.638766 0.015736 Nd\n0.638766 0.015736 0.015736 Nd\n0.638766 0.329761 0.015736 Nd\n0.638766 0.015736 0.329761 Nd\n0.329761 0.015736 0.015736 Nd\n0.015736 0.015736 0.329761 Nd\n0.015736 0.329761 0.015736 Nd\n0.250000 0.250000 0.250000 Nd\n0.405814 0.405814 0.782559 Nd\n0.405814 0.782559 0.405814 Nd\n0.782559 0.405814 0.405814 Nd\n0.405814 0.405814 0.405814 Nd\n0.661809 0.661809 0.014572 Nd\n0.661809 0.014572 0.661809 Nd\n0.014572 0.661809 0.661809 Nd\n0.661809 0.661809 0.661809 Nd\n0.082950 0.082950 0.751151 Hg\n0.082950 0.751151 0.082950 Hg\n0.751151 0.082950 0.082950 Hg\n0.082950 0.082950 0.082950 Hg\n0.914579 0.914579 0.256262 Hg\n0.914579 0.256262 0.914579 Hg\n0.256262 0.914579 0.914579 Hg\n0.914579 0.914579 0.914579 Hg\n0.153508 0.153508 0.846492 Hg\n0.846492 0.153508 0.846492 Hg\n0.153508 0.846492 0.846492 Hg\n0.846492 0.846492 0.153508 Hg\n0.153508 0.846492 0.153508 Hg\n0.846492 0.153508 0.153508 Hg\n0.391869 0.199655 0.016608 Hg\n0.391869 0.391869 0.016608 Hg\n0.199655 0.391869 0.016608 Hg\n0.391869 0.016608 0.199655 Hg\n0.199655 0.016608 0.391869 Hg\n0.391869 0.016608 0.391869 Hg\n0.016608 0.391869 0.391869 Hg\n0.016608 0.199655 0.391869 Hg\n0.016608 0.391869 0.199655 Hg\n0.199655 0.391869 0.391869 Hg\n0.391869 0.391869 0.199655 Hg\n0.391869 0.199655 0.391869 Hg\n0.162217 0.162217 0.513350 Hg\n0.162217 0.513350 0.162217 Hg\n0.513350 0.162217 0.162217 Hg\n0.162217 0.162217 0.162217 Hg\n0.258537 0.614266 0.868659 Hg\n0.258537 0.258537 0.868659 Hg\n0.614266 0.258537 0.868659 Hg\n0.258537 0.868659 0.614266 Hg\n0.614266 0.868659 0.258537 Hg\n0.258537 0.868659 0.258537 Hg\n0.868659 0.258537 0.258537 Hg\n0.868659 0.614266 0.258537 Hg\n0.868659 0.258537 0.614266 Hg\n0.614266 0.258537 0.258537 Hg\n0.258537 0.258537 0.614266 Hg\n0.258537 0.614266 0.258537 Hg\n0.500000 0.500000 0.500000 Hg\n0.642099 0.449522 0.266280 Hg\n0.642099 0.642099 0.266280 Hg\n0.449522 0.642099 0.266280 Hg\n0.642099 0.266280 0.449522 Hg\n0.449522 0.266280 0.642099 Hg\n0.642099 0.266280 0.642099 Hg\n0.266280 0.642099 0.642099 Hg\n0.266280 0.449522 0.642099 Hg\n0.266280 0.642099 0.449522 Hg\n0.449522 0.642099 0.642099 Hg\n0.642099 0.642099 0.449522 Hg\n0.642099 0.449522 0.642099 Hg\n0.511832 0.837208 0.139128 Hg\n0.511832 0.511832 0.139128 Hg\n0.837208 0.511832 0.139128 Hg\n0.511832 0.139128 0.837208 Hg\n0.837208 0.139128 0.511832 Hg\n0.511832 0.139128 0.511832 Hg\n0.139128 0.511832 0.511832 Hg\n0.139128 0.837208 0.511832 Hg\n0.139128 0.511832 0.837208 Hg\n0.837208 0.511832 0.511832 Hg\n0.511832 0.511832 0.837208 Hg\n0.511832 0.837208 0.511832 Hg\n0.750000 0.750000 0.750000 Hg\n0.827894 0.827894 0.516317 Hg\n0.827894 0.516317 0.827894 Hg\n0.516317 0.827894 0.827894 Hg\n0.827894 0.827894 0.827894 Hg\n0.911412 0.911412 0.588588 Hg\n0.588588 0.911412 0.588588 Hg\n0.911412 0.588588 0.588588 Hg\n0.588588 0.588588 0.911412 Hg\n0.911412 0.588588 0.911412 Hg\n0.588588 0.911412 0.911412 Hg\n0.764849 0.065844 0.404457 Hg\n0.764849 0.764849 0.404457 Hg\n0.065844 0.764849 0.404457 Hg\n0.764849 0.404457 0.065844 Hg\n0.065844 0.404457 0.764849 Hg\n0.764849 0.404457 0.764849 Hg\n0.404457 0.764849 0.764849 Hg\n0.404457 0.065844 0.764849 Hg\n0.404457 0.764849 0.065844 Hg\n0.065844 0.764849 0.764849 Hg\n0.764849 0.764849 0.065844 Hg\n0.764849 0.065844 0.764849 Hg\n",
"nsites": 112,
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"elements": [
"Nd",
"Hg"
],
"chemical_system": "Hg-Nd",
"density": 12.557550694456063,
"density_atomic": 0.03990221737682337,
"volume": 2806.8615571487912,
"volume_molar": 15.092245884806074,
"formula_full": "Nd22 Hg90",
"formula_reduced": "Nd11Hg45",
"formula_anonymous": "A11B45",
"energy": -163.47320192,
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"updated_at": "2021-11-28T01:37:31.031000Z",
"spacegroup": 216
},
{
"id": "mp-676920",
"created_at": "2022-09-04T14:45:26.010802Z",
"structure_string": "K14 Si16 Te40\n1.0\n15.231716 0.000000 0.000000\n0.000000 10.842451 0.000000\n0.000000 5.762441 16.995931\nK Si Te\n14 16 40\ndirect\n0.590162 0.198926 0.832243 K\n0.658978 0.545503 0.896955 K\n0.226399 0.291278 0.936348 K\n0.972627 0.696906 0.675819 K\n0.108165 0.359390 0.656515 K\n0.157513 0.982378 0.624997 K\n0.715880 0.680152 0.505449 K\n0.409838 0.198926 0.332243 K\n0.341022 0.545503 0.396955 K\n0.773601 0.291278 0.436348 K\n0.027373 0.696906 0.175819 K\n0.891835 0.359390 0.156515 K\n0.842487 0.982378 0.124997 K\n0.284120 0.680152 0.005449 K\n0.507644 0.694398 0.647385 Si\n0.443940 0.152818 0.606912 Si\n0.572127 0.021044 0.607290 Si\n0.540673 0.335120 0.585173 Si\n0.017925 0.008523 0.918915 Si\n0.017814 0.655433 0.927289 Si\n0.939482 0.809568 0.971399 Si\n0.902013 0.393526 0.775103 Si\n0.492356 0.694398 0.147385 Si\n0.556060 0.152818 0.106912 Si\n0.459327 0.335120 0.085173 Si\n0.427873 0.021044 0.107290 Si\n0.982075 0.008523 0.418915 Si\n0.982186 0.655433 0.427289 Si\n0.060518 0.809568 0.471399 Si\n0.097987 0.393526 0.275103 Si\n0.414908 0.004622 0.964946 Te\n0.436174 0.461217 0.944411 Te\n0.834389 0.923027 0.731239 Te\n0.795617 0.852460 0.891593 Te\n0.322917 0.187649 0.139286 Te\n0.353389 0.796027 0.186353 Te\n0.511655 0.771793 0.997012 Te\n0.879540 0.165685 0.894176 Te\n0.891991 0.529904 0.880191 Te\n0.744302 0.452508 0.729421 Te\n0.182955 0.544378 0.763559 Te\n0.378103 0.844851 0.646729 Te\n0.464194 0.452876 0.674594 Te\n0.015950 0.293485 0.486281 Te\n0.862465 0.749560 0.318589 Te\n0.859286 0.071038 0.321742 Te\n0.317936 0.199445 0.513910 Te\n0.389282 0.009607 0.743999 Te\n0.909884 0.489984 0.546562 Te\n0.925232 0.032121 0.550414 Te\n0.585092 0.004622 0.464946 Te\n0.563826 0.461217 0.444411 Te\n0.165611 0.923027 0.231239 Te\n0.204383 0.852460 0.391593 Te\n0.646611 0.796027 0.686353 Te\n0.677083 0.187649 0.639286 Te\n0.488345 0.771793 0.497012 Te\n0.108009 0.529904 0.380191 Te\n0.120460 0.165685 0.394176 Te\n0.255698 0.452508 0.229421 Te\n0.817045 0.544378 0.263559 Te\n0.535806 0.452876 0.174594 Te\n0.621897 0.844851 0.146729 Te\n0.984050 0.293485 0.986281 Te\n0.137535 0.749560 0.818589 Te\n0.140714 0.071038 0.821742 Te\n0.682064 0.199445 0.013910 Te\n0.610718 0.009607 0.243999 Te\n0.090116 0.489984 0.046562 Te\n0.074768 0.032121 0.050414 Te\n",
"nsites": 70,
"nelements": 3,
"elements": [
"K",
"Si",
"Te"
],
"chemical_system": "K-Si-Te",
"density": 3.609197536009573,
"density_atomic": 0.02493887044141959,
"volume": 2806.8632925627967,
"volume_molar": 24.147608345557465,
"formula_full": "K14 Si16 Te40",
"formula_reduced": "K7(Si2Te5)4",
"formula_anonymous": "A7B8C20",
"energy": -263.2360024,
"energy_per_atom": -3.7605143200000004,
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"updated_at": "2021-11-28T01:36:59.433000Z",
"spacegroup": 7
},
{
"id": "mp-1201410",
"created_at": "2022-09-04T14:43:52.236494Z",
"structure_string": "Sb16 Au4 Xe16 F88\n1.0\n9.877957 0.000000 0.000000\n0.000000 9.877957 0.000000\n0.000000 0.000000 28.772375\nSb Au Xe F\n16 4 16 88\ndirect\n0.646249 0.729515 0.238969 Sb\n0.353751 0.270485 0.738969 Sb\n0.229515 0.853751 0.488969 Sb\n0.770485 0.146249 0.988969 Sb\n0.270485 0.353751 0.261031 Sb\n0.729515 0.646249 0.761031 Sb\n0.853751 0.229515 0.511031 Sb\n0.146249 0.770485 0.011031 Sb\n0.484811 0.962435 0.138025 Sb\n0.515189 0.037565 0.638025 Sb\n0.462435 0.015189 0.388025 Sb\n0.537565 0.984811 0.888025 Sb\n0.037565 0.515189 0.361975 Sb\n0.962435 0.484811 0.861975 Sb\n0.015189 0.462435 0.611975 Sb\n0.984811 0.537565 0.111975 Sb\n0.951406 0.048594 0.250000 Au\n0.048594 0.951406 0.750000 Au\n0.548594 0.548594 0.500000 Au\n0.451406 0.451406 0.000000 Au\n0.149710 0.850290 0.250000 Xe\n0.850290 0.149710 0.750000 Xe\n0.350290 0.350290 0.500000 Xe\n0.649710 0.649710 0.000000 Xe\n0.749879 0.250121 0.250000 Xe\n0.250121 0.749879 0.750000 Xe\n0.750121 0.750121 0.500000 Xe\n0.249879 0.249879 0.000000 Xe\n0.944940 0.033157 0.348522 Xe\n0.055060 0.966843 0.848522 Xe\n0.533157 0.555060 0.598522 Xe\n0.466843 0.444940 0.098522 Xe\n0.966843 0.055060 0.151478 Xe\n0.033157 0.944940 0.651478 Xe\n0.555060 0.533157 0.401478 Xe\n0.444940 0.466843 0.901478 Xe\n0.460362 0.756428 0.251796 F\n0.539638 0.243572 0.751796 F\n0.256428 0.039638 0.501796 F\n0.743572 0.960362 0.001796 F\n0.243572 0.539638 0.248204 F\n0.756428 0.460362 0.748204 F\n0.039638 0.256428 0.498204 F\n0.960362 0.743572 0.998204 F\n0.370656 0.807474 0.140380 F\n0.629344 0.192526 0.640380 F\n0.307474 0.129344 0.390380 F\n0.692526 0.870656 0.890380 F\n0.192526 0.629344 0.359620 F\n0.807474 0.370656 0.859620 F\n0.129344 0.307474 0.609620 F\n0.870656 0.692526 0.109620 F\n0.369963 0.065231 0.098610 F\n0.630037 0.934769 0.598610 F\n0.565231 0.130037 0.348610 F\n0.434769 0.869963 0.848610 F\n0.934769 0.630037 0.401390 F\n0.065231 0.369963 0.901390 F\n0.130037 0.565231 0.651390 F\n0.869963 0.434769 0.151390 F\n0.616560 0.103285 0.143031 F\n0.383440 0.896715 0.643031 F\n0.603285 0.883440 0.393031 F\n0.396715 0.116560 0.893031 F\n0.896715 0.383440 0.356969 F\n0.103285 0.616560 0.856969 F\n0.883440 0.603285 0.606969 F\n0.116560 0.396715 0.106969 F\n0.587758 0.881724 0.089865 F\n0.412242 0.118276 0.589865 F\n0.381724 0.912242 0.339865 F\n0.618276 0.087758 0.839865 F\n0.118276 0.412242 0.410135 F\n0.881724 0.587758 0.910135 F\n0.912242 0.381724 0.660135 F\n0.087758 0.618276 0.160135 F\n0.672615 0.617047 0.291697 F\n0.327385 0.382953 0.791697 F\n0.117047 0.827385 0.541697 F\n0.882953 0.172615 0.041697 F\n0.382953 0.327385 0.208303 F\n0.617047 0.672615 0.708303 F\n0.827385 0.117047 0.458303 F\n0.172615 0.882953 0.958303 F\n0.605663 0.580849 0.199185 F\n0.394337 0.419151 0.699185 F\n0.080849 0.894337 0.449185 F\n0.919151 0.105663 0.949185 F\n0.419151 0.394337 0.300815 F\n0.580849 0.605663 0.800815 F\n0.894337 0.080849 0.550815 F\n0.105663 0.919151 0.050815 F\n0.829505 0.725052 0.219197 F\n0.170495 0.274948 0.719197 F\n0.225052 0.670495 0.469197 F\n0.774948 0.329505 0.969197 F\n0.274948 0.170495 0.280803 F\n0.725052 0.829505 0.780803 F\n0.670495 0.225052 0.530803 F\n0.329505 0.774948 0.030803 F\n0.616914 0.854910 0.182166 F\n0.383086 0.145090 0.682166 F\n0.354910 0.883086 0.432166 F\n0.645090 0.116914 0.932166 F\n0.145090 0.383086 0.317834 F\n0.854910 0.616914 0.817834 F\n0.883086 0.354910 0.567834 F\n0.116914 0.645090 0.067834 F\n0.691677 0.893143 0.271544 F\n0.308323 0.106857 0.771544 F\n0.393143 0.808323 0.521544 F\n0.606857 0.191677 0.021544 F\n0.106857 0.308323 0.228456 F\n0.893143 0.691677 0.728456 F\n0.808323 0.393143 0.478456 F\n0.191677 0.606857 0.978456 F\n0.402400 0.026475 0.193500 F\n0.597600 0.973525 0.693500 F\n0.526475 0.097600 0.443500 F\n0.473525 0.902400 0.943500 F\n0.973525 0.597600 0.306500 F\n0.026475 0.402400 0.806500 F\n0.097600 0.526475 0.556500 F\n0.902400 0.473525 0.056500 F\n",
"nsites": 124,
"nelements": 4,
"elements": [
"Sb",
"Au",
"Xe",
"F"
],
"chemical_system": "Au-F-Sb-Xe",
"density": 3.8496828623327164,
"density_atomic": 0.044168404411937943,
"volume": 2807.436710719959,
"volume_molar": 13.634499231247576,
"formula_full": "Sb16 Au4 Xe16 F88",
"formula_reduced": "Sb4Au(Xe2F11)2",
"formula_anonymous": "AB4C4D22",
"energy": -514.2037521,
"energy_per_atom": -4.146804452419355,
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"updated_at": "2021-11-28T01:36:25.231000Z",
"spacegroup": 96
},
{
"id": "mp-1204081",
"created_at": "2022-09-04T14:47:40.971572Z",
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0.008975 0.793837 H\n0.313324 0.491025 0.206163 H\n0.469441 0.055733 0.101719 H\n0.969441 0.444267 0.898281 H\n0.530559 0.944267 0.898281 H\n0.030559 0.555733 0.101719 H\n0.425634 0.028384 0.185826 H\n0.925634 0.471616 0.814174 H\n0.574366 0.971616 0.814174 H\n0.074366 0.528384 0.185826 H\n0.426154 0.940457 0.104412 H\n0.926154 0.559543 0.895588 H\n0.573846 0.059543 0.895588 H\n0.073846 0.440457 0.104412 H\n0.302317 0.060443 0.011988 H\n0.802317 0.439557 0.988012 H\n0.697683 0.939557 0.988012 H\n0.197683 0.560443 0.011988 H\n0.267356 0.943370 0.012793 H\n0.767356 0.556630 0.987207 H\n0.732644 0.056630 0.987207 H\n0.232644 0.443370 0.012793 H\n0.134478 0.025390 0.024827 H\n0.634478 0.474610 0.975173 H\n0.865522 0.974610 0.975173 H\n0.365522 0.525390 0.024827 H\n0.297285 0.173734 0.122270 H\n0.797285 0.326266 0.877730 H\n0.702715 0.826266 0.877730 H\n0.202715 0.673734 0.122270 H\n0.130610 0.144959 0.145851 H\n0.630610 0.355041 0.854149 H\n0.869390 0.855041 0.854149 H\n0.369390 0.644959 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{
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C\n0.847946 0.737313 0.504497 C\n0.152054 0.262687 0.495503 C\n0.733874 0.592908 0.473032 C\n0.266126 0.407092 0.526968 C\n0.444114 0.876455 0.922209 C\n0.555886 0.123545 0.077791 C\n0.447887 0.985255 0.887574 C\n0.552113 0.014745 0.112426 C\n0.303908 0.878215 0.955790 C\n0.696092 0.121785 0.044210 C\n0.842850 0.727967 0.952740 C\n0.157150 0.272033 0.047260 C\n0.818298 0.683188 0.020974 C\n0.181702 0.316812 0.979026 C\n0.988777 0.734907 0.937483 C\n0.011223 0.265093 0.062517 C\n0.726514 0.141535 0.659945 C\n0.273486 0.858465 0.340055 C\n0.606026 0.089308 0.670997 C\n0.393974 0.910692 0.329003 C\n0.776054 0.142621 0.587834 C\n0.223946 0.857379 0.412166 C\n0.051572 0.176722 0.755646 C\n0.948428 0.823278 0.244354 C\n0.189369 0.203804 0.750021 C\n0.810631 0.796196 0.249979 C\n0.038127 0.091133 0.808513 C\n0.961873 0.908867 0.191487 C\n0.385059 0.751920 0.552407 F\n0.614941 0.248080 0.447593 F\n0.131672 0.784789 0.570698 F\n0.868328 0.215211 0.429302 F\n0.208463 0.641549 0.622881 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F\n0.950434 0.874219 0.300700 F\n0.216994 0.234123 0.806303 F\n0.783006 0.765877 0.193697 F\n0.283418 0.119646 0.728818 F\n0.716582 0.880354 0.271182 F\n0.196135 0.284362 0.707795 F\n0.803865 0.715638 0.292205 F\n0.026131 0.133712 0.867008 F\n0.973869 0.866288 0.132992 F\n0.143053 0.008705 0.802939 F\n0.856947 0.991295 0.197061 F\n0.932651 0.049830 0.804097 F\n0.067349 0.950170 0.195903 F\n",
"nsites": 240,
"nelements": 2,
"elements": [
"C",
"F"
],
"chemical_system": "C-F",
"density": 2.044342838780074,
"density_atomic": 0.08516175289395794,
"volume": 2818.166510720419,
"volume_molar": 7.071414755281838,
"formula_full": "C156 F84",
"formula_reduced": "C13F7",
"formula_anonymous": "A7B13",
"energy": -1765.00534658,
"energy_per_atom": -7.354188944083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1726.19734658,
"band_gap": 1.1301,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.46e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:14.075000Z",
"spacegroup": 2
}
]
}