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{
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{
"id": "mp-1184702",
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"structure_string": "Hg6 Pd2\n1.0\n2.970288 -5.144690 0.000000\n2.970288 5.144690 0.000000\n0.000000 0.000000 5.488062\nHg Pd\n6 2\ndirect\n0.831351 0.168649 0.750000 Hg\n0.337298 0.168649 0.750000 Hg\n0.831351 0.662702 0.750000 Hg\n0.168649 0.831351 0.250000 Hg\n0.662702 0.831351 0.250000 Hg\n0.168649 0.337298 0.250000 Hg\n0.666667 0.333333 0.250000 Pd\n0.333333 0.666667 0.750000 Pd\n",
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},
{
"id": "mp-558250",
"created_at": "2022-09-04T14:39:43.140389Z",
"structure_string": "Mo4 H8 C8 O16\n1.0\n11.523964 0.000000 0.000000\n0.000000 5.636859 0.000000\n0.000000 2.875205 7.613450\nMo H C O\n4 8 8 16\ndirect\n0.451739 0.345009 0.488929 Mo\n0.548261 0.654991 0.511071 Mo\n0.048261 0.345009 0.988929 Mo\n0.951739 0.654991 0.011071 Mo\n0.560981 0.734599 0.003891 H\n0.281026 0.897320 0.905827 H\n0.718974 0.102680 0.094173 H\n0.781026 0.102680 0.594173 H\n0.439019 0.265401 0.996109 H\n0.939019 0.734599 0.503891 H\n0.218974 0.897320 0.405827 H\n0.060981 0.265401 0.496109 H\n0.798570 0.217994 0.063861 C\n0.956566 0.670302 0.645727 C\n0.201430 0.782006 0.936139 C\n0.298570 0.782006 0.436139 C\n0.456566 0.329698 0.854273 C\n0.043434 0.329698 0.354273 C\n0.543434 0.670302 0.145727 C\n0.701430 0.217994 0.563861 C\n0.982756 0.530777 0.286176 O\n0.584073 0.798164 0.235680 O\n0.393358 0.883964 0.463733 O\n0.415927 0.201836 0.764320 O\n0.106642 0.883964 0.963733 O\n0.294212 0.553978 0.439821 O\n0.517244 0.530777 0.786176 O\n0.915927 0.798164 0.735680 O\n0.205788 0.553978 0.939821 O\n0.794212 0.446022 0.060179 O\n0.705788 0.446022 0.560179 O\n0.482756 0.469223 0.213824 O\n0.606642 0.116036 0.536267 O\n0.017244 0.469223 0.713824 O\n0.084073 0.201836 0.264320 O\n0.893358 0.116036 0.036267 O\n",
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],
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"formula_full": "Mo4 H8 C8 O16",
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"energy": -261.95049357,
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},
{
"id": "mp-1114014",
"created_at": "2022-09-04T14:39:43.143590Z",
"structure_string": "Rb2 Na1 Sm1 Cl6\n1.0\n0.000000 5.456087 5.456087\n5.456087 0.000000 5.456087\n5.456087 5.456087 0.000000\nRb Na Sm Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sm\n0.753274 0.246726 0.246726 Cl\n0.246726 0.246726 0.753274 Cl\n0.246726 0.753274 0.753274 Cl\n0.246726 0.753274 0.246726 Cl\n0.753274 0.246726 0.753274 Cl\n0.753274 0.753274 0.246726 Cl\n",
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"volume": 324.8432567423721,
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"formula_full": "Rb2 Na1 Sm1 Cl6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:34:27.064000Z",
"spacegroup": 225
},
{
"id": "mp-1047148",
"created_at": "2022-09-04T14:40:03.256524Z",
"structure_string": "Ca2 Cu4 O8\n1.0\n-2.766340 2.766340 6.400434\n2.766340 -2.766340 6.400434\n2.766340 2.766340 -6.400434\nCa Cu O\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ca\n0.250000 0.750000 0.500000 Ca\n0.875000 0.125000 0.250000 Cu\n0.375000 0.125000 0.250000 Cu\n0.875000 0.625000 0.750000 Cu\n0.875000 0.125000 0.750000 Cu\n0.658954 0.879565 0.779388 O\n0.120435 0.899823 0.779388 O\n0.120435 0.341046 0.220612 O\n0.091046 0.370435 0.720612 O\n0.649823 0.370435 0.279388 O\n0.629565 0.350177 0.720612 O\n0.100177 0.879565 0.220612 O\n0.629565 0.908954 0.279388 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ca-Cu-O",
"density": 3.918551233750097,
"density_atomic": 0.0714574489640798,
"volume": 195.92079206518434,
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"formula_full": "Ca2 Cu4 O8",
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"formula_anonymous": "AB2C4",
"energy": -82.55288227999999,
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"updated_at": "2021-11-28T01:34:47.352000Z",
"spacegroup": 141
},
{
"id": "mp-1196636",
"created_at": "2022-09-04T14:39:59.392523Z",
"structure_string": "Ba4 Zn2 P12 O56\n1.0\n3.746669 13.295896 0.000000\n-3.746669 13.295896 0.000000\n0.000000 3.012418 13.581499\nBa Zn P O\n4 2 12 56\ndirect\n0.103901 0.467367 0.280383 Ba\n0.532633 0.896099 0.219617 Ba\n0.896099 0.532633 0.719617 Ba\n0.467367 0.103901 0.780383 Ba\n0.176219 0.823781 0.250000 Zn\n0.823781 0.176219 0.750000 Zn\n0.994734 0.364292 0.160267 P\n0.635708 0.005266 0.339733 P\n0.005266 0.635708 0.839733 P\n0.364292 0.994734 0.660267 P\n0.959074 0.829454 0.379189 P\n0.170546 0.040926 0.120811 P\n0.040926 0.170546 0.620811 P\n0.829454 0.959074 0.879189 P\n0.028925 0.305172 0.954588 P\n0.694828 0.971075 0.545412 P\n0.971075 0.694828 0.045412 P\n0.305172 0.028925 0.454588 P\n0.099429 0.135547 0.012030 O\n0.864453 0.900571 0.487970 O\n0.900571 0.864453 0.987970 O\n0.135547 0.099429 0.512030 O\n0.942863 0.423556 0.046845 O\n0.576444 0.057137 0.453155 O\n0.057137 0.576444 0.953155 O\n0.423556 0.942863 0.546845 O\n0.026444 0.217124 0.186513 O\n0.782876 0.973556 0.313487 O\n0.973556 0.782876 0.813487 O\n0.217124 0.026444 0.686513 O\n0.829726 0.527595 0.221249 O\n0.472405 0.170274 0.278751 O\n0.170274 0.472405 0.778751 O\n0.527595 0.829726 0.721249 O\n0.174827 0.263100 0.167881 O\n0.736900 0.825173 0.332119 O\n0.825173 0.736900 0.832119 O\n0.263100 0.174827 0.667881 O\n0.098799 0.633976 0.367948 O\n0.366024 0.901201 0.132052 O\n0.901201 0.366024 0.632052 O\n0.633976 0.098799 0.867948 O\n0.025079 0.881868 0.352261 O\n0.118132 0.974921 0.147739 O\n0.974921 0.118132 0.647739 O\n0.881868 0.025079 0.852261 O\n0.128595 0.576165 0.105929 O\n0.423835 0.871405 0.394071 O\n0.871405 0.423835 0.894071 O\n0.576165 0.128595 0.605929 O\n0.808600 0.773210 0.097373 O\n0.226790 0.191400 0.402627 O\n0.191400 0.226790 0.902627 O\n0.773210 0.808600 0.597373 O\n0.930523 0.534860 0.495003 O\n0.465140 0.069477 0.004997 O\n0.069477 0.465140 0.504997 O\n0.534860 0.930523 0.995003 O\n0.476777 0.465840 0.351866 O\n0.534160 0.523223 0.148134 O\n0.523223 0.534160 0.648134 O\n0.465840 0.476777 0.851866 O\n0.529583 0.594148 0.378524 O\n0.405852 0.470417 0.121476 O\n0.470417 0.405852 0.621476 O\n0.594148 0.529583 0.878524 O\n0.281277 0.631427 0.140821 O\n0.368573 0.718723 0.359179 O\n0.718723 0.368573 0.859179 O\n0.631427 0.281277 0.640821 O\n0.625382 0.378054 0.124334 O\n0.621946 0.374618 0.375666 O\n0.374618 0.621946 0.875666 O\n0.378054 0.625382 0.624334 O\n",
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"formula_full": "Ba4 Zn2 P12 O56",
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{
"id": "mp-999130",
"created_at": "2022-09-04T14:39:42.760614Z",
"structure_string": "Tb2 Ni2\n1.0\n1.850675 -5.112892 0.000000\n1.850675 5.112892 0.000000\n0.000000 0.000000 4.268905\nTb Ni\n2 2\ndirect\n0.861186 0.138814 0.750000 Tb\n0.138814 0.861186 0.250000 Tb\n0.572729 0.427271 0.750000 Ni\n0.427271 0.572729 0.250000 Ni\n",
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{
"id": "mp-695070",
"created_at": "2022-09-04T14:39:49.001991Z",
"structure_string": "Ca12 Ga8 Si4 Sn8 O48\n1.0\n-6.342566 6.342566 6.246548\n6.342566 -6.342566 6.246548\n6.342566 6.342566 -6.246548\nCa Ga Si Sn O\n12 8 4 8 48\ndirect\n0.750000 0.750000 0.000000 Ca\n0.875000 0.249558 0.874558 Ca\n0.499558 0.125000 0.874558 Ca\n0.250000 0.250000 0.000000 Ca\n0.875000 0.749558 0.374558 Ca\n0.250442 0.625000 0.125442 Ca\n0.999558 0.125000 0.374558 Ca\n0.000000 0.500000 0.500000 Ca\n0.375000 0.000442 0.125442 Ca\n0.750442 0.625000 0.625442 Ca\n0.375000 0.500442 0.625442 Ca\n0.500000 0.000000 0.500000 Ca\n0.000662 0.625000 0.875662 Ga\n0.375000 0.750662 0.875662 Ga\n0.875000 0.499338 0.124338 Ga\n0.749338 0.125000 0.124338 Ga\n0.500662 0.625000 0.375662 Ga\n0.375000 0.250662 0.375662 Ga\n0.875000 0.999338 0.624338 Ga\n0.249338 0.125000 0.624338 Ga\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.250000 0.750000 0.500000 Si\n0.750000 0.250000 0.500000 Si\n0.125000 0.375000 0.750000 Sn\n0.625000 0.875000 0.250000 Sn\n0.125000 0.875000 0.750000 Sn\n0.625000 0.375000 0.250000 Sn\n0.125000 0.375000 0.250000 Sn\n0.125000 0.875000 0.250000 Sn\n0.625000 0.875000 0.750000 Sn\n0.625000 0.375000 0.750000 Sn\n0.825984 0.871121 0.861709 O\n0.029487 0.194463 0.777899 O\n0.046401 0.474668 0.874994 O\n0.805537 0.583436 0.835024 O\n0.529487 0.751588 0.835024 O\n0.535725 0.490588 0.861709 O\n0.724668 0.349674 0.928268 O\n0.916564 0.694463 0.164976 O\n0.025332 0.453599 0.125006 O\n0.035725 0.174016 0.045137 O\n0.421406 0.796401 0.071732 O\n0.248412 0.083436 0.777899 O\n0.703599 0.078594 0.928268 O\n0.325984 0.464275 0.954863 O\n0.628879 0.674016 0.138291 O\n0.509412 0.371121 0.045137 O\n0.150326 0.775332 0.071732 O\n0.328594 0.900326 0.874994 O\n0.009412 0.964275 0.138291 O\n0.833436 0.498412 0.277899 O\n0.944463 0.279487 0.277899 O\n0.599674 0.171406 0.125006 O\n0.501588 0.779487 0.335024 O\n0.128879 0.990588 0.954863 O\n0.121121 0.759412 0.545137 O\n0.748412 0.970513 0.164976 O\n0.650326 0.578594 0.374994 O\n0.305537 0.470513 0.222101 O\n0.416564 0.251588 0.222101 O\n0.240588 0.785725 0.361709 O\n0.921406 0.849674 0.625006 O\n0.099674 0.974668 0.428268 O\n0.740588 0.378879 0.454863 O\n0.621121 0.075984 0.361709 O\n0.924016 0.285725 0.545137 O\n0.546401 0.671406 0.571732 O\n0.001588 0.666564 0.722101 O\n0.828594 0.953599 0.428268 O\n0.224668 0.296401 0.374994 O\n0.214275 0.575984 0.454863 O\n0.333436 0.055537 0.335024 O\n0.525332 0.400326 0.571732 O\n0.714275 0.259412 0.638291 O\n0.720513 0.998412 0.664976 O\n0.444463 0.166564 0.664976 O\n0.203599 0.275332 0.625006 O\n0.220513 0.555537 0.722101 O\n0.424016 0.878879 0.638291 O\n",
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"formula_full": "Ca12 Ga8 Si4 Sn8 O48",
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{
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{
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{
"id": "mp-1027971",
"created_at": "2022-09-04T14:39:42.770121Z",
"structure_string": "Li1 Mg14 Zn1\n1.0\n6.324346 -0.009337 0.000000\n-3.170259 5.491049 0.000000\n0.000000 0.000000 10.156090\nLi Mg Zn\n1 14 1\ndirect\n0.164655 0.832327 0.125000 Li\n0.167764 0.333881 0.625000 Mg\n0.167937 0.833968 0.625000 Mg\n0.669375 0.337036 0.125000 Mg\n0.665827 0.332707 0.625000 Mg\n0.669375 0.832338 0.125000 Mg\n0.665827 0.833119 0.625000 Mg\n0.329151 0.166567 0.367686 Mg\n0.329151 0.166567 0.882314 Mg\n0.329151 0.662585 0.367686 Mg\n0.329151 0.662585 0.882314 Mg\n0.837278 0.168640 0.369784 Mg\n0.837278 0.168640 0.880216 Mg\n0.834366 0.667183 0.375142 Mg\n0.834366 0.667183 0.874858 Mg\n0.169349 0.334674 0.125000 Zn\n",
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]
}