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{
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{
"id": "mp-626099",
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"structure_string": "Mo2 H1 O6\n1.0\n3.811558 0.000000 0.000000\n0.032279 3.850244 0.000000\n0.155825 1.825242 7.944813\nMo H O\n2 1 6\ndirect\n0.742898 0.914469 0.177295 Mo\n0.250797 0.093062 0.813809 Mo\n0.612018 0.975599 0.468892 H\n0.748013 0.054478 0.883384 O\n0.244320 0.939935 0.117010 O\n0.746577 0.411592 0.175174 O\n0.246466 0.574933 0.839776 O\n0.706049 0.787498 0.415385 O\n0.271279 0.185490 0.598330 O\n",
"nsites": 9,
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{
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"created_at": "2022-09-04T14:39:11.784080Z",
"structure_string": "Ag10 Sn12 S32\n1.0\n7.530199 -7.658953 0.000000\n7.530199 7.658953 0.000000\n0.000000 0.000000 10.722358\nAg Sn S\n10 12 32\ndirect\n0.388142 0.388142 0.000000 Ag\n0.371173 0.371173 0.500000 Ag\n0.877887 0.364277 0.492749 Ag\n0.877082 0.122918 0.250000 Ag\n0.635723 0.122113 0.007251 Ag\n0.122918 0.877082 0.750000 Ag\n0.364277 0.877887 0.507251 Ag\n0.122113 0.635723 0.992749 Ag\n0.628827 0.628827 0.000000 Ag\n0.611858 0.611858 0.500000 Ag\n0.125592 0.377753 0.244131 Sn\n0.885017 0.373767 0.992885 Sn\n0.634874 0.365126 0.750000 Sn\n0.127425 0.127425 0.000000 Sn\n0.377753 0.125592 0.755869 Sn\n0.626233 0.114983 0.507115 Sn\n0.373767 0.885017 0.007115 Sn\n0.622247 0.874408 0.255869 Sn\n0.872575 0.872575 0.500000 Sn\n0.365126 0.634874 0.250000 Sn\n0.114983 0.626233 0.492885 Sn\n0.874408 0.622247 0.744131 Sn\n0.364079 0.394691 0.241189 S\n0.118094 0.386397 0.483938 S\n0.887139 0.368484 0.236193 S\n0.128345 0.377911 0.996881 S\n0.877835 0.375197 0.746689 S\n0.642766 0.365052 0.990056 S\n0.394691 0.364079 0.758811 S\n0.634948 0.357234 0.509944 S\n0.122021 0.139622 0.238890 S\n0.888137 0.135793 0.998433 S\n0.139622 0.122021 0.761110 S\n0.377911 0.128345 0.003119 S\n0.624803 0.122165 0.753311 S\n0.386397 0.118094 0.516062 S\n0.631516 0.112861 0.263807 S\n0.864207 0.111863 0.501567 S\n0.135793 0.888137 0.001567 S\n0.368484 0.887139 0.763807 S\n0.613603 0.881906 0.016062 S\n0.375197 0.877835 0.253311 S\n0.622089 0.871655 0.503119 S\n0.860378 0.877979 0.261110 S\n0.111863 0.864207 0.498433 S\n0.877979 0.860378 0.738890 S\n0.365052 0.642766 0.009944 S\n0.605309 0.635921 0.258811 S\n0.357234 0.634948 0.490056 S\n0.122165 0.624803 0.246689 S\n0.871655 0.622089 0.496881 S\n0.112861 0.631516 0.736193 S\n0.881906 0.613603 0.983938 S\n0.635921 0.605309 0.741189 S\n",
"nsites": 54,
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"elements": [
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],
"chemical_system": "Ag-S-Sn",
"density": 4.738482724984103,
"density_atomic": 0.04366139453581143,
"volume": 1236.790546296197,
"volume_molar": 13.792827334135175,
"formula_full": "Ag10 Sn12 S32",
"formula_reduced": "Ag5(Sn3S8)2",
"formula_anonymous": "A5B6C16",
"energy": -236.36520116,
"energy_per_atom": -4.377133354814815,
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"updated_at": "2021-11-28T01:34:25.459000Z",
"spacegroup": 20
},
{
"id": "mp-1111072",
"created_at": "2022-09-04T14:39:11.803365Z",
"structure_string": "Li3 Mn1 F6\n1.0\n5.489198 0.000000 0.000000\n2.744599 4.753785 0.000000\n2.744599 1.584595 4.481911\nLi Mn F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.248184 0.751816 0.248184 F\n0.751816 0.751816 0.248184 F\n0.751816 0.248184 0.751816 F\n0.751816 0.248184 0.248184 F\n0.248184 0.751816 0.751816 F\n0.248184 0.248184 0.751816 F\n",
"nsites": 10,
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"elements": [
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"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.694154967153114,
"density_atomic": 0.08550437550223709,
"volume": 116.95307919930208,
"volume_molar": 7.043079052536252,
"formula_full": "Li3 Mn1 F6",
"formula_reduced": "Li3MnF6",
"formula_anonymous": "AB3C6",
"energy": -54.12228741,
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"updated_at": "2021-11-28T01:34:29.520000Z",
"spacegroup": 225
},
{
"id": "mp-1110908",
"created_at": "2022-09-04T14:39:11.823942Z",
"structure_string": "K2 Nd1 Cu1 Br6\n1.0\n0.000000 5.552810 5.552810\n5.552810 0.000000 5.552810\n5.552810 5.552810 0.000000\nK Nd Cu Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Cu\n0.759013 0.240987 0.240987 Br\n0.240987 0.240987 0.759013 Br\n0.240987 0.759013 0.759013 Br\n0.240987 0.759013 0.240987 Br\n0.759013 0.240987 0.759013 Br\n0.759013 0.759013 0.240987 Br\n",
"nsites": 10,
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"elements": [
"K",
"Nd",
"Cu",
"Br"
],
"chemical_system": "Br-Cu-K-Nd",
"density": 3.7117096741668933,
"density_atomic": 0.02920327538233996,
"volume": 342.4273431345061,
"volume_molar": 20.621456604288156,
"formula_full": "K2 Nd1 Cu1 Br6",
"formula_reduced": "K2NdCuBr6",
"formula_anonymous": "ABC2D6",
"energy": -38.59279834,
"energy_per_atom": -3.859279834,
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"total_magnetization": 0.0006178,
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"updated_at": "2021-11-28T01:34:38.004000Z",
"spacegroup": 225
},
{
"id": "mp-1215287",
"created_at": "2022-09-04T14:39:11.929464Z",
"structure_string": "Zr1 Ti1 Ni2 H2\n1.0\n1.655370 -4.904220 0.000000\n1.655370 4.904220 0.000000\n0.000000 0.000000 4.082799\nZr Ti Ni H\n1 1 2 2\ndirect\n0.162602 0.837398 0.000000 Zr\n0.881389 0.118611 0.500000 Ti\n0.583282 0.416718 0.500000 Ni\n0.432615 0.567385 0.000000 Ni\n0.104641 0.895359 0.500000 H\n0.835470 0.164530 0.000000 H\n",
"nsites": 6,
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"elements": [
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"Ni",
"H"
],
"chemical_system": "H-Ni-Ti-Zr",
"density": 6.475092948967037,
"density_atomic": 0.09051034714559782,
"volume": 66.29076331293051,
"volume_molar": 6.653538462638524,
"formula_full": "Zr1 Ti1 Ni2 H2",
"formula_reduced": "ZrTi(NiH)2",
"formula_anonymous": "ABC2D2",
"energy": -37.19928879,
"energy_per_atom": -6.199881465,
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"updated_at": "2021-11-28T01:34:43.244000Z",
"spacegroup": 38
},
{
"id": "mp-14673",
"created_at": "2022-09-04T14:39:12.547312Z",
"structure_string": "Sb36 S16 F156\n1.0\n13.495575 0.000000 0.000000\n0.000000 15.893698 -0.402970\n0.000000 0.043867 17.322779\nF S Sb\n156 16 36\ndirect\n0.479385 0.932800 0.968824 F\n0.979385 0.067200 0.531176 F\n0.520615 0.067200 0.031176 F\n0.020615 0.932800 0.468824 F\n0.676938 0.991908 0.952825 F\n0.176938 0.008092 0.547175 F\n0.323062 0.008092 0.047175 F\n0.823062 0.991908 0.452825 F\n0.519155 0.565587 0.968263 F\n0.019155 0.434413 0.531737 F\n0.480845 0.434413 0.031737 F\n0.980845 0.565587 0.468263 F\n0.317337 0.505743 0.966374 F\n0.817337 0.494257 0.533626 F\n0.682663 0.494257 0.033626 F\n0.182663 0.505743 0.466374 F\n0.568369 0.911892 0.834528 F\n0.068369 0.088108 0.665472 F\n0.431631 0.088108 0.165472 F\n0.931631 0.911892 0.334528 F\n0.552615 0.830918 0.693587 F\n0.052615 0.169082 0.806413 F\n0.447385 0.169082 0.306413 F\n0.947385 0.830918 0.193587 F\n0.490758 0.749285 0.823552 F\n0.990758 0.250715 0.676448 F\n0.509242 0.250715 0.176448 F\n0.009242 0.749285 0.323552 F\n0.407067 0.588438 0.845743 F\n0.907067 0.411562 0.654257 F\n0.592933 0.411562 0.154257 F\n0.092933 0.588438 0.345743 F\n0.420754 0.651109 0.700197 F\n0.920754 0.348891 0.799803 F\n0.579246 0.348891 0.299803 F\n0.079246 0.651109 0.200197 F\n0.237213 0.582479 0.758035 F\n0.737213 0.417521 0.741965 F\n0.762787 0.417521 0.241965 F\n0.262787 0.582479 0.258035 F\n0.134723 0.353386 0.749751 F\n0.634723 0.646614 0.750249 F\n0.865277 0.646614 0.250249 F\n0.365277 0.353386 0.249751 F\n0.302864 0.430897 0.807724 F\n0.802864 0.569103 0.692276 F\n0.697136 0.569103 0.192276 F\n0.197136 0.430897 0.307724 F\n0.072307 0.508125 0.701526 F\n0.572307 0.491875 0.798474 F\n0.927693 0.491875 0.298474 F\n0.427693 0.508125 0.201526 F\n0.252361 0.448516 0.658236 F\n0.752361 0.551484 0.841764 F\n0.747639 0.551484 0.341764 F\n0.247639 0.448516 0.158236 F\n0.122632 0.486841 0.850771 F\n0.622632 0.513159 0.649229 F\n0.877368 0.513159 0.149229 F\n0.377368 0.486841 0.350771 F\n0.739145 0.916073 0.749563 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F\n0.191661 0.636823 0.050020 F\n0.691661 0.363177 0.449980 F\n0.625726 0.174755 0.935243 F\n0.125726 0.825245 0.564757 F\n0.374274 0.825245 0.064757 F\n0.874274 0.174755 0.435243 F\n0.823631 0.192813 0.959515 F\n0.323631 0.807187 0.540485 F\n0.176369 0.807187 0.040485 F\n0.676369 0.192813 0.459515 F\n0.610583 0.344293 0.922776 F\n0.110583 0.655707 0.577224 F\n0.389417 0.655707 0.077224 F\n0.889417 0.344293 0.422776 F\n0.174007 0.307970 0.980496 F\n0.674007 0.692030 0.519504 F\n0.825993 0.692030 0.019504 F\n0.325993 0.307970 0.480496 F\n0.385594 0.159634 0.926034 F\n0.885594 0.840366 0.573966 F\n0.614406 0.840366 0.073966 F\n0.114406 0.159634 0.426034 F\n0.367380 0.328540 0.942762 F\n0.867380 0.671460 0.557238 F\n0.632620 0.671460 0.057238 F\n0.132620 0.328540 0.442762 F\n0.189757 0.137193 0.962177 F\n0.689757 0.862807 0.537823 F\n0.810243 0.862807 0.037823 F\n0.310243 0.137193 0.462177 F\n0.243505 0.240008 0.846318 F\n0.743505 0.759992 0.653682 F\n0.756495 0.759992 0.153682 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S\n0.514300 0.940416 0.559688 S\n0.014300 0.059584 0.940312 S\n0.485700 0.059584 0.440312 S\n0.985700 0.940416 0.059688 S\n0.580501 0.509922 0.446947 S\n0.080501 0.490078 0.053053 S\n0.419499 0.490078 0.553053 S\n0.919499 0.509922 0.946947 S\n0.468211 0.583794 0.484956 S\n0.968211 0.416206 0.015044 S\n0.531789 0.416206 0.515044 S\n0.031789 0.583794 0.984956 S\n0.552828 0.031322 0.911672 Sb\n0.052828 0.968678 0.588328 Sb\n0.447172 0.968678 0.088328 Sb\n0.947172 0.031322 0.411672 Sb\n0.435645 0.465872 0.916032 Sb\n0.935645 0.534128 0.583968 Sb\n0.564355 0.534128 0.083968 Sb\n0.064355 0.465872 0.416032 Sb\n0.625138 0.804336 0.785855 Sb\n0.125138 0.195664 0.714145 Sb\n0.374862 0.195664 0.214145 Sb\n0.874862 0.804336 0.285855 Sb\n0.351390 0.688506 0.791659 Sb\n0.851390 0.311494 0.708341 Sb\n0.648610 0.311494 0.208341 Sb\n0.148610 0.688506 0.291659 Sb\n0.186019 0.466637 0.753875 Sb\n0.686019 0.533363 0.746125 Sb\n0.813981 0.533363 0.246125 Sb\n0.313981 0.466637 0.253875 Sb\n0.780223 0.031862 0.733165 Sb\n0.280223 0.968138 0.766835 Sb\n0.219777 0.968138 0.266835 Sb\n0.719777 0.031862 0.233165 Sb\n0.717285 0.269146 0.942150 Sb\n0.217285 0.730854 0.557850 Sb\n0.282715 0.730854 0.057850 Sb\n0.782715 0.269146 0.442150 Sb\n0.278593 0.232684 0.953120 Sb\n0.778593 0.767316 0.546880 Sb\n0.721407 0.767316 0.046880 Sb\n0.221408 0.232684 0.453120 Sb\n0.981196 0.754653 0.814319 Sb\n0.481196 0.245347 0.685681 Sb\n0.018804 0.245347 0.185681 Sb\n0.518804 0.754653 0.314319 Sb\n",
"nsites": 208,
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"elements": [
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"Sb"
],
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"density": 3.5125149691966095,
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"volume": 3715.8810003528665,
"volume_molar": 10.75844155362239,
"formula_full": "Sb36 S16 F156",
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"energy": -1032.4713683999998,
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"updated_at": "2021-11-28T01:34:32.056000Z",
"spacegroup": 14
},
{
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