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{
"id": "mp-2054",
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{
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{
"id": "mp-1104271",
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"structure_string": "Ag6 Sb2 S6\n1.0\n4.528212 -6.107788 0.000000\n4.528212 6.107788 0.000000\n-3.710155 0.000000 6.636605\nAg Sb S\n6 2 6\ndirect\n0.953206 0.460084 0.880521 Ag\n0.380521 0.960084 0.453206 Ag\n0.880521 0.953206 0.460084 Ag\n0.453206 0.380521 0.960084 Ag\n0.460084 0.880521 0.953206 Ag\n0.960084 0.453206 0.380521 Ag\n0.401700 0.401700 0.401700 Sb\n0.901700 0.901700 0.901700 Sb\n0.682547 0.574509 0.322733 S\n0.822733 0.074509 0.182547 S\n0.322733 0.682547 0.574509 S\n0.182547 0.822733 0.074509 S\n0.574509 0.322733 0.682547 S\n0.074509 0.182547 0.822733 S\n",
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"formula_full": "Ag6 Sb2 S6",
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},
{
"id": "mp-1212065",
"created_at": "2022-09-04T14:39:08.494174Z",
"structure_string": "K8 H4 Ru4 Cl20\n1.0\n7.362611 0.000000 0.000000\n0.000000 9.313602 0.000000\n0.000000 0.000000 13.766686\nK H Ru Cl\n8 4 4 20\ndirect\n0.851467 0.500402 0.851462 K\n0.148533 0.499598 0.148538 K\n0.351467 0.499598 0.648538 K\n0.148533 0.000402 0.148538 K\n0.648533 0.500402 0.351462 K\n0.851467 0.999598 0.851462 K\n0.648533 0.999598 0.351462 K\n0.351467 0.000402 0.648538 K\n0.944126 0.750000 0.509357 H\n0.055874 0.250000 0.490643 H\n0.444126 0.250000 0.990643 H\n0.555874 0.750000 0.009357 H\n0.814982 0.750000 0.602694 Ru\n0.185018 0.250000 0.397306 Ru\n0.314982 0.250000 0.897306 Ru\n0.685018 0.750000 0.102694 Ru\n0.604346 0.750000 0.752901 Cl\n0.395654 0.250000 0.247099 Cl\n0.104346 0.250000 0.747099 Cl\n0.895654 0.750000 0.252901 Cl\n0.823069 0.504057 0.596931 Cl\n0.176931 0.495943 0.403069 Cl\n0.323069 0.495943 0.903069 Cl\n0.176931 0.004057 0.403069 Cl\n0.676931 0.504057 0.096931 Cl\n0.823069 0.995943 0.596931 Cl\n0.676931 0.995943 0.096931 Cl\n0.323069 0.004057 0.903069 Cl\n0.078495 0.750000 0.703369 Cl\n0.921505 0.250000 0.296631 Cl\n0.578495 0.250000 0.796631 Cl\n0.421505 0.750000 0.203369 Cl\n0.554447 0.750000 0.498977 Cl\n0.445553 0.250000 0.501023 Cl\n0.054447 0.250000 0.001023 Cl\n0.945553 0.750000 0.998977 Cl\n",
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"elements": [
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"formula_full": "K8 H4 Ru4 Cl20",
"formula_reduced": "K2HRuCl5",
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"spacegroup": 62
},
{
"id": "mp-1021298",
"created_at": "2022-09-04T14:43:35.864208Z",
"structure_string": "K2 Mg12 Cd2\n1.0\n5.335826 0.000000 0.000000\n0.000000 6.783258 0.000000\n0.000000 0.000000 11.592259\nK Mg Cd\n2 12 2\ndirect\n0.000000 0.500000 0.331580 K\n0.000000 0.000000 0.831580 K\n0.000000 0.253590 0.082017 Mg\n0.000000 0.746410 0.082017 Mg\n0.000000 0.500000 0.836732 Mg\n0.500000 0.265116 0.922015 Mg\n0.500000 0.734884 0.922015 Mg\n0.500000 0.500000 0.666932 Mg\n0.000000 0.753590 0.582017 Mg\n0.000000 0.246410 0.582017 Mg\n0.000000 0.000000 0.336732 Mg\n0.500000 0.765116 0.422015 Mg\n0.500000 0.234884 0.422015 Mg\n0.500000 0.000000 0.166932 Mg\n0.500000 0.500000 0.156690 Cd\n0.500000 0.000000 0.656690 Cd\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cd-K-Mg",
"density": 2.3535495030657194,
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{
"id": "mp-1335844",
"created_at": "2022-09-04T14:40:59.021174Z",
"structure_string": "Zn3 Cu3 Hg12 As21 S36\n1.0\n9.332046 0.000000 0.000000\n-2.934222 9.097953 0.000000\n-1.968631 -4.711250 23.165212\nZn Cu Hg As S\n3 3 12 21 36\ndirect\n0.563273 0.065273 0.833042 Zn\n0.251953 0.750561 0.499976 Zn\n0.896763 0.408482 0.162245 Zn\n0.252603 0.992197 0.759142 Cu\n0.935645 0.673817 0.417019 Cu\n0.576471 0.326883 0.081606 Cu\n0.398169 0.644580 0.913807 Hg\n0.999639 0.251025 0.754299 Hg\n0.078425 0.336776 0.587360 Hg\n0.668435 0.457123 0.923582 Hg\n0.091247 0.573223 0.832496 Hg\n0.689660 0.909779 0.407203 Hg\n0.739999 0.043809 0.252800 Hg\n0.337612 0.084079 0.588882 Hg\n0.768145 0.253858 0.498530 Hg\n0.291894 0.540288 0.100165 Hg\n0.010618 0.763546 0.250939 Hg\n0.420933 0.923892 0.163959 Hg\n0.608209 0.498919 0.693054 As\n0.342970 0.315094 0.833054 As\n0.658824 0.124821 0.671364 As\n0.228098 0.173126 0.379338 As\n0.735695 0.742755 0.716014 As\n0.847773 0.843293 0.846268 As\n0.031155 0.014752 0.492470 As\n0.338042 0.805302 0.335423 As\n0.395465 0.428284 0.385424 As\n0.126052 0.671111 0.670779 As\n0.520584 0.515861 0.515238 As\n0.675827 0.649266 0.157127 As\n0.989531 0.479829 0.004404 As\n0.790878 0.704226 0.616305 As\n0.583384 0.423866 0.297366 As\n0.802589 0.345743 0.328636 As\n0.161975 0.173218 0.169068 As\n0.535365 0.714809 0.661241 As\n0.472838 0.011845 0.009256 As\n0.177449 0.384326 0.334506 As\n0.797981 0.986517 0.949496 As\n0.135012 0.680776 0.931940 S\n0.374859 0.361928 0.926184 S\n0.797277 0.335175 0.598696 S\n0.719024 0.241305 0.750952 S\n0.007837 0.764145 0.495969 S\n0.602861 0.834058 0.831541 S\n0.002935 0.981912 0.759746 S\n0.050034 0.056339 0.585917 S\n0.822220 0.596204 0.824303 S\n0.638047 0.400741 0.165918 S\n0.409709 0.921576 0.411292 S\n0.463390 0.015100 0.259889 S\n0.083464 0.295906 0.855037 S\n0.278063 0.511461 0.496243 S\n0.664710 0.143199 0.922415 S\n0.190699 0.452649 0.670712 S\n0.321187 0.806692 0.587903 S\n0.674076 0.630095 0.425259 S\n0.689861 0.672608 0.254662 S\n0.307539 0.062123 0.847361 S\n0.498477 0.277900 0.495058 S\n0.056663 0.602110 0.080504 S\n0.926591 0.174454 0.148240 S\n0.423391 0.159790 0.679881 S\n0.260118 0.757380 0.741267 S\n0.901466 0.051530 0.321007 S\n0.144914 0.936783 0.150653 S\n0.321516 0.297348 0.079032 S\n0.105728 0.847065 0.338908 S\n0.772555 0.985693 0.504580 S\n0.950019 0.441863 0.397338 S\n0.983041 0.481563 0.246657 S\n0.559497 0.807030 0.998878 S\n0.418352 0.642057 0.178228 S\n0.757973 0.525524 0.012248 S\n0.614727 0.101761 0.072705 S\n",
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{
"id": "mp-677563",
"created_at": "2022-09-04T14:47:09.094608Z",
"structure_string": "Zn3 Cu3 Hg12 As21 S36\n1.0\n8.861013 0.190232 -2.921190\n-4.377419 7.789661 -3.397322\n0.503447 -0.382181 28.229757\nZn Cu Hg As S\n3 3 12 21 36\ndirect\n0.229356 0.731356 0.833042 Zn\n0.251904 0.750513 0.499976 Zn\n0.221253 0.732972 0.162245 Zn\n0.770887 0.510482 0.759142 Cu\n0.769682 0.507855 0.417019 Cu\n0.739683 0.490095 0.081606 Cu\n0.225784 0.472195 0.913807 Hg\n0.508238 0.759624 0.754299 Hg\n0.253145 0.511496 0.587360 Hg\n0.515598 0.304287 0.923582 Hg\n0.756239 0.238216 0.832496 Hg\n0.504065 0.724184 0.407203 Hg\n0.245599 0.549408 0.252800 Hg\n0.515376 0.261843 0.588882 Hg\n0.765204 0.250917 0.498530 Hg\n0.492224 0.740618 0.100165 Hg\n0.512496 0.265425 0.250939 Hg\n0.748851 0.251811 0.163959 Hg\n0.994316 0.885026 0.693054 As\n0.009077 0.981202 0.833054 As\n0.001551 0.467548 0.671364 As\n0.986775 0.931802 0.379338 As\n0.167724 0.174783 0.716014 As\n0.540309 0.535829 0.846268 As\n0.016096 0.999693 0.492470 As\n0.008888 0.476148 0.335423 As\n0.166313 0.199132 0.385424 As\n0.467610 0.012669 0.670779 As\n0.551059 0.546336 0.515238 As\n0.990081 0.963519 0.157127 As\n0.998338 0.488637 0.004404 As\n0.023488 0.936836 0.616305 As\n0.178116 0.018598 0.297366 As\n0.459862 0.003016 0.328636 As\n0.500110 0.511353 0.169068 As\n0.857847 0.037291 0.661241 As\n0.491349 0.030357 0.009256 As\n0.846461 0.053338 0.334506 As\n0.696973 0.885509 0.949496 As\n0.998892 0.544656 0.931940 S\n0.227227 0.214297 0.926184 S\n0.994669 0.532567 0.598696 S\n0.220929 0.743210 0.750952 S\n0.999775 0.756083 0.495969 S\n0.265943 0.497141 0.831541 S\n0.522427 0.501404 0.759746 S\n0.221868 0.228172 0.585917 S\n0.470826 0.244810 0.824303 S\n0.969883 0.732577 0.165918 S\n0.232293 0.744160 0.411292 S\n0.983167 0.534877 0.259889 S\n0.793537 0.005979 0.855037 S\n0.270548 0.503947 0.496243 S\n0.509539 0.988029 0.922415 S\n0.532123 0.794073 0.670712 S\n0.496993 0.982497 0.587903 S\n0.524594 0.480613 0.425259 S\n0.199186 0.181932 0.254662 S\n0.002261 0.756846 0.847361 S\n0.488592 0.268015 0.495058 S\n0.217670 0.763117 0.080504 S\n0.223070 0.470933 0.148240 S\n0.783152 0.519552 0.679881 S\n0.742652 0.239914 0.741267 S\n0.543481 0.693545 0.321007 S\n0.446220 0.238089 0.150653 S\n0.479580 0.455412 0.079032 S\n0.783543 0.524880 0.338908 S\n0.781715 0.994854 0.504580 S\n0.744694 0.236538 0.397338 S\n0.476355 0.974876 0.246657 S\n0.557252 0.804785 0.998878 S\n0.774809 0.998514 0.178228 S\n0.782470 0.550021 0.012248 S\n0.760137 0.247170 0.072705 S\n",
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{
"id": "mp-1192737",
"created_at": "2022-09-04T14:41:46.217495Z",
"structure_string": "Li8 Mn2 Sn4 Se14\n1.0\n3.674445 9.202657 0.000000\n-3.674445 9.202657 0.000000\n0.000000 0.615240 10.857226\nLi Mn Sn Se\n8 2 4 14\ndirect\n0.527320 0.181429 0.412369 Li\n0.181429 0.527320 0.912369 Li\n0.915847 0.216964 0.335591 Li\n0.216964 0.915847 0.835591 Li\n0.682052 0.309523 0.697678 Li\n0.309523 0.682052 0.197678 Li\n0.041048 0.383902 0.614934 Li\n0.383902 0.041048 0.114934 Li\n0.929765 0.635577 0.259021 Mn\n0.635577 0.929765 0.759021 Mn\n0.471736 0.809870 0.470141 Sn\n0.809870 0.471736 0.970141 Sn\n0.079429 0.767594 0.538282 Sn\n0.767594 0.079429 0.038282 Sn\n0.368764 0.690727 0.635530 Se\n0.690727 0.368764 0.135530 Se\n0.218794 0.549607 0.350016 Se\n0.549607 0.218794 0.850016 Se\n0.997534 0.644927 0.708830 Se\n0.644927 0.997534 0.208830 Se\n0.273654 0.940527 0.278398 Se\n0.940527 0.273654 0.778398 Se\n0.416178 0.074901 0.573300 Se\n0.074901 0.416178 0.073300 Se\n0.836333 0.514213 0.416512 Se\n0.514213 0.836333 0.916512 Se\n0.795036 0.131250 0.497729 Se\n0.131250 0.795036 0.997729 Se\n",
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{
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},
{
"id": "mp-1188342",
"created_at": "2022-09-04T14:43:17.582541Z",
"structure_string": "Tb10 Ga6\n1.0\n-3.850344 3.850344 7.075576\n3.850344 -3.850344 7.075576\n3.850344 3.850344 -7.075576\nTb Ga\n10 6\ndirect\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Tb\n0.522687 0.022687 0.840307 Tb\n0.182380 0.682380 0.159693 Tb\n0.022687 0.182380 0.500000 Tb\n0.682380 0.522687 0.500000 Tb\n0.477313 0.977313 0.159693 Tb\n0.817620 0.317620 0.840307 Tb\n0.977313 0.817620 0.500000 Tb\n0.317620 0.477313 0.500000 Tb\n0.250000 0.250000 0.000000 Ga\n0.750000 0.750000 0.000000 Ga\n0.878130 0.378130 0.256259 Ga\n0.121870 0.621870 0.743741 Ga\n0.378130 0.121870 0.500000 Ga\n0.621870 0.878130 0.500000 Ga\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ga-Tb",
"density": 7.94517723714564,
"density_atomic": 0.03813283784217962,
"volume": 419.58587153201665,
"volume_molar": 15.792532370456756,
"formula_full": "Tb10 Ga6",
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"updated_at": "2021-11-28T01:36:04.511000Z",
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{
"id": "mp-1197928",
"created_at": "2022-09-04T14:41:11.740794Z",
"structure_string": "Ta12 Cl24 O32\n1.0\n13.254226 0.000000 0.000000\n0.000000 9.183178 0.000000\n0.000000 5.172676 14.650970\nTa Cl O\n12 24 32\ndirect\n0.593685 0.167666 0.624355 Ta\n0.093685 0.832334 0.875645 Ta\n0.406315 0.832334 0.375645 Ta\n0.906315 0.167666 0.124355 Ta\n0.620390 0.307825 0.315690 Ta\n0.120390 0.692175 0.184310 Ta\n0.379610 0.692175 0.684310 Ta\n0.879610 0.307825 0.815690 Ta\n0.673907 0.799251 0.538562 Ta\n0.173907 0.200749 0.961438 Ta\n0.326093 0.200749 0.461438 Ta\n0.826093 0.799251 0.038562 Ta\n0.679047 0.301234 0.481490 Cl\n0.179047 0.698766 0.018510 Cl\n0.320953 0.698766 0.518510 Cl\n0.820953 0.301234 0.981490 Cl\n0.716284 0.013094 0.401185 Cl\n0.216284 0.986906 0.098815 Cl\n0.283716 0.986906 0.598815 Cl\n0.783716 0.013094 0.901185 Cl\n0.724173 0.961702 0.633381 Cl\n0.224173 0.038298 0.866619 Cl\n0.275827 0.038298 0.366619 Cl\n0.775827 0.961702 0.133381 Cl\n0.503271 0.971642 0.729315 Cl\n0.003271 0.028358 0.770685 Cl\n0.496729 0.028358 0.270685 Cl\n0.996729 0.971642 0.229315 Cl\n0.434546 0.345354 0.325981 Cl\n0.934546 0.654646 0.174019 Cl\n0.565454 0.654646 0.674019 Cl\n0.065454 0.345354 0.825981 Cl\n0.563073 0.701857 0.440152 Cl\n0.063073 0.298143 0.059848 Cl\n0.436927 0.298143 0.559848 Cl\n0.936927 0.701857 0.940152 Cl\n0.630823 0.278199 0.688217 O\n0.130823 0.721801 0.811783 O\n0.369177 0.721801 0.311783 O\n0.869177 0.278199 0.188217 O\n0.657387 0.271664 0.216513 O\n0.157387 0.728336 0.283487 O\n0.342613 0.728336 0.783487 O\n0.842613 0.271664 0.716513 O\n0.772746 0.673896 0.551969 O\n0.272746 0.326104 0.948031 O\n0.227254 0.326104 0.448031 O\n0.727254 0.673896 0.051969 O\n0.650996 0.502834 0.289951 O\n0.150996 0.497166 0.210049 O\n0.349004 0.497166 0.710049 O\n0.849004 0.502834 0.789951 O\n0.011797 0.814255 0.571729 O\n0.511797 0.185745 0.928271 O\n0.988203 0.185745 0.428271 O\n0.488203 0.814255 0.071729 O\n0.498064 0.283843 0.852622 O\n0.998064 0.716157 0.647378 O\n0.501936 0.716157 0.147378 O\n0.001936 0.283843 0.352622 O\n0.509360 0.391853 0.072892 O\n0.009360 0.608147 0.427108 O\n0.490640 0.608147 0.927108 O\n0.990640 0.391853 0.572892 O\n0.928038 0.539669 0.446188 O\n0.428038 0.460331 0.053812 O\n0.071962 0.460331 0.553812 O\n0.571962 0.539669 0.946188 O\n",
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{
"id": "mp-1186238",
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"structure_string": "Nd2 Ga1 Ag1\n1.0\n0.000000 3.743243 3.743243\n3.743243 0.000000 3.743243\n3.743243 3.743243 0.000000\nNd Ga Ag\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Nd\n0.250000 0.250000 0.250000 Nd\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n",
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]
}