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{
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{
"id": "mp-766543",
"created_at": "2022-09-04T14:43:24.339117Z",
"structure_string": "Li7 Ti11 O24\n1.0\n8.869775 0.000000 0.000000\n0.000000 5.084802 0.000000\n0.000000 0.052451 9.736221\nLi Ti O\n7 11 24\ndirect\n0.500000 0.525893 0.649737 Li\n0.332307 0.438084 0.034533 Li\n0.667693 0.438084 0.034533 Li\n0.000000 0.441526 0.037415 Li\n0.339957 0.064974 0.541070 Li\n0.000000 0.057659 0.537811 Li\n0.660043 0.064974 0.541070 Li\n0.170345 0.977554 0.143157 Ti\n0.829655 0.977554 0.143157 Ti\n0.500000 0.982279 0.143087 Ti\n0.175921 0.522628 0.642686 Ti\n0.824079 0.522628 0.642686 Ti\n0.337484 0.487369 0.368904 Ti\n0.662516 0.487369 0.368904 Ti\n0.000000 0.482727 0.361021 Ti\n0.334421 0.014776 0.855342 Ti\n0.000000 0.025900 0.861325 Ti\n0.665579 0.014776 0.855342 Ti\n0.164334 0.801779 0.777278 O\n0.500000 0.832296 0.778563 O\n0.835666 0.801779 0.777278 O\n0.331036 0.805173 0.034966 O\n0.000000 0.809819 0.035999 O\n0.668964 0.805173 0.034966 O\n0.322285 0.697513 0.530735 O\n0.000000 0.685871 0.535965 O\n0.677715 0.697513 0.530735 O\n0.836673 0.688989 0.274150 O\n0.500000 0.691408 0.273901 O\n0.163327 0.688989 0.274150 O\n0.318225 0.282890 0.716854 O\n0.681775 0.282890 0.716854 O\n0.000000 0.294401 0.714068 O\n0.167366 0.284754 0.465531 O\n0.832634 0.284754 0.465531 O\n0.500000 0.276832 0.451729 O\n0.165351 0.213563 0.967713 O\n0.834649 0.213563 0.967713 O\n0.500000 0.209496 0.965848 O\n0.330459 0.210771 0.212164 O\n0.000000 0.202256 0.218242 O\n0.669541 0.210771 0.212164 O\n",
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{
"id": "mp-1224672",
"created_at": "2022-09-04T14:40:54.042956Z",
"structure_string": "K6 Fe2 Mo8 O30\n1.0\n0.000000 5.848976 0.000000\n-0.111560 0.000000 8.182519\n17.045650 2.924488 -0.562268\nK Fe Mo O\n6 2 8 30\ndirect\n0.603189 0.766080 0.793622 K\n0.396811 0.233920 0.206378 K\n0.515943 0.224358 0.968114 K\n0.484057 0.775642 0.031886 K\n0.185465 0.526313 0.629070 K\n0.814535 0.473687 0.370930 K\n0.181439 0.020205 0.637121 Fe\n0.818561 0.979795 0.362879 Fe\n0.059504 0.511447 0.880991 Mo\n0.940496 0.488553 0.119009 Mo\n0.719995 0.815476 0.560011 Mo\n0.280005 0.184524 0.439989 Mo\n0.649545 0.266483 0.700910 Mo\n0.350455 0.733517 0.299090 Mo\n0.070635 0.046109 0.858729 Mo\n0.929365 0.953891 0.141271 Mo\n0.601304 0.197440 0.797392 O\n0.398696 0.802560 0.202608 O\n0.934112 0.194060 0.650289 O\n0.415598 0.194060 0.650289 O\n0.065888 0.805940 0.349711 O\n0.584402 0.805940 0.349711 O\n0.289228 0.960350 0.902258 O\n0.808514 0.960350 0.902258 O\n0.710772 0.039650 0.097742 O\n0.191486 0.039650 0.097742 O\n0.122428 0.989587 0.755144 O\n0.877572 0.010413 0.244856 O\n0.107747 0.579295 0.784506 O\n0.892253 0.420705 0.215494 O\n0.057119 0.273529 0.885763 O\n0.942881 0.726471 0.114237 O\n0.434776 0.843329 0.621746 O\n0.943478 0.843329 0.621746 O\n0.565224 0.156671 0.378254 O\n0.056522 0.156671 0.378254 O\n0.759343 0.953077 0.481314 O\n0.240657 0.046923 0.518686 O\n0.739424 0.614253 0.521151 O\n0.260576 0.385747 0.478849 O\n0.647941 0.482437 0.704117 O\n0.352059 0.517563 0.295883 O\n0.791407 0.592631 0.927773 O\n0.280820 0.592631 0.927773 O\n0.208593 0.407369 0.072227 O\n0.719180 0.407369 0.072227 O\n",
"nsites": 46,
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"elements": [
"K",
"Fe",
"Mo",
"O"
],
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"density": 3.2455842785157607,
"density_atomic": 0.0564121642937128,
"volume": 815.4269664340242,
"volume_molar": 10.675252111664104,
"formula_full": "K6 Fe2 Mo8 O30",
"formula_reduced": "K3FeMo4O15",
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},
{
"id": "mp-727928",
"created_at": "2022-09-04T14:46:58.138614Z",
"structure_string": "Sb16 Cl4 O42\n1.0\n2.973428 11.951833 0.000000\n-2.973428 11.951833 0.000000\n0.000000 14.061735 15.176991\nSb Cl O\n16 4 42\ndirect\n0.497039 0.862974 0.355199 Sb\n0.862974 0.497039 0.855199 Sb\n0.502961 0.137026 0.644801 Sb\n0.137026 0.502961 0.144801 Sb\n0.233412 0.663599 0.504327 Sb\n0.663599 0.233412 0.004327 Sb\n0.766588 0.336401 0.495673 Sb\n0.336401 0.766588 0.995673 Sb\n0.097314 0.723768 0.704237 Sb\n0.723768 0.097314 0.204237 Sb\n0.902686 0.276232 0.295763 Sb\n0.276232 0.902686 0.795763 Sb\n0.428164 0.986535 0.163139 Sb\n0.986535 0.428164 0.663139 Sb\n0.571836 0.013465 0.836861 Sb\n0.013465 0.571836 0.336861 Sb\n0.938472 0.322890 0.068729 Cl\n0.322890 0.938472 0.568729 Cl\n0.061528 0.677110 0.931271 Cl\n0.677110 0.061528 0.431271 Cl\n0.190769 0.458704 0.606179 O\n0.458704 0.190769 0.106179 O\n0.809231 0.541296 0.393821 O\n0.541296 0.809231 0.893821 O\n0.471358 0.652371 0.441464 O\n0.652371 0.471358 0.941464 O\n0.528642 0.347629 0.558536 O\n0.347629 0.528642 0.058536 O\n0.885861 0.707409 0.788612 O\n0.707409 0.885861 0.288612 O\n0.114139 0.292591 0.211388 O\n0.292591 0.114139 0.711388 O\n0.217660 0.958226 0.266197 O\n0.958226 0.217660 0.766197 O\n0.782340 0.041774 0.733803 O\n0.041774 0.782340 0.233803 O\n0.028575 0.840336 0.593753 O\n0.840336 0.028575 0.093753 O\n0.971425 0.159664 0.406247 O\n0.159664 0.971425 0.906247 O\n0.612517 0.783444 0.249471 O\n0.783444 0.612517 0.749471 O\n0.387483 0.216556 0.750529 O\n0.216556 0.387483 0.250529 O\n0.831788 0.297057 0.077401 O\n0.297057 0.831788 0.577401 O\n0.168212 0.702943 0.922599 O\n0.702943 0.168212 0.422599 O\n0.481087 0.914923 0.483023 O\n0.914923 0.481087 0.983023 O\n0.518913 0.085077 0.516977 O\n0.085077 0.518913 0.016977 O\n0.808493 0.428231 0.139236 O\n0.428231 0.808493 0.639236 O\n0.191507 0.571769 0.860764 O\n0.571769 0.191507 0.360764 O\n0.187575 0.091019 0.072288 O\n0.091019 0.187575 0.572288 O\n0.812425 0.908981 0.927712 O\n0.908981 0.812425 0.427712 O\n0.241583 0.758417 0.250000 O\n0.758417 0.241583 0.750000 O\n",
"nsites": 62,
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"elements": [
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],
"chemical_system": "Cl-O-Sb",
"density": 4.25164300522147,
"density_atomic": 0.05747567419288454,
"volume": 1078.7172289955595,
"volume_molar": 10.477720956852277,
"formula_full": "Sb16 Cl4 O42",
"formula_reduced": "Sb8Cl2O21",
"formula_anonymous": "A2B8C21",
"energy": -353.56387849,
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"updated_at": "2021-11-28T01:37:46.555000Z",
"spacegroup": 15
},
{
"id": "mp-768957",
"created_at": "2022-09-04T14:41:56.142576Z",
"structure_string": "Ba12 Y8 Cl48\n1.0\n12.880347 0.000000 0.000000\n0.000000 12.020724 0.000000\n0.000000 10.361484 16.322279\nBa Y Cl\n12 8 48\ndirect\n0.205190 0.429322 0.523365 Ba\n0.131327 0.717592 0.146649 Ba\n0.345612 0.962344 0.898146 Ba\n0.631327 0.282408 0.353351 Ba\n0.845612 0.037656 0.601854 Ba\n0.705190 0.570678 0.976635 Ba\n0.294810 0.429322 0.023365 Ba\n0.154388 0.962344 0.398146 Ba\n0.368673 0.717592 0.646649 Ba\n0.654388 0.037656 0.101854 Ba\n0.868673 0.282408 0.853351 Ba\n0.794810 0.570678 0.476635 Ba\n0.482048 0.630362 0.136144 Y\n0.982048 0.369638 0.363856 Y\n0.530853 0.112772 0.641545 Y\n0.030853 0.887228 0.858455 Y\n0.969147 0.112772 0.141545 Y\n0.469147 0.887228 0.358455 Y\n0.017952 0.630362 0.636144 Y\n0.517952 0.369638 0.863856 Y\n0.627063 0.809579 0.069930 Cl\n0.652576 0.328607 0.550460 Cl\n0.803131 0.504764 0.341196 Cl\n0.926858 0.110224 0.787791 Cl\n0.125890 0.544053 0.344913 Cl\n0.353252 0.830042 0.092741 Cl\n0.114753 0.947528 0.964961 Cl\n0.476635 0.158606 0.753830 Cl\n0.191384 0.023438 0.765808 Cl\n0.371609 0.239710 0.542960 Cl\n0.986343 0.484651 0.206268 Cl\n0.465054 0.674672 0.979714 Cl\n0.486343 0.515349 0.293732 Cl\n0.965054 0.325328 0.520286 Cl\n0.871609 0.760290 0.957040 Cl\n0.691384 0.976562 0.734192 Cl\n0.614753 0.052472 0.535039 Cl\n0.853252 0.169958 0.407259 Cl\n0.976635 0.841394 0.746170 Cl\n0.625890 0.455947 0.155087 Cl\n0.303131 0.495236 0.158804 Cl\n0.127063 0.190421 0.430070 Cl\n0.426858 0.889776 0.712209 Cl\n0.152576 0.671393 0.949540 Cl\n0.847424 0.328607 0.050460 Cl\n0.573142 0.110224 0.287791 Cl\n0.872937 0.809579 0.569930 Cl\n0.696869 0.504764 0.841196 Cl\n0.374110 0.544053 0.844913 Cl\n0.023365 0.158606 0.253830 Cl\n0.146748 0.830042 0.592741 Cl\n0.385247 0.947528 0.464961 Cl\n0.308616 0.023438 0.265808 Cl\n0.128391 0.239710 0.042960 Cl\n0.034946 0.674672 0.479714 Cl\n0.513657 0.484651 0.706268 Cl\n0.534946 0.325328 0.020286 Cl\n0.013657 0.515349 0.793732 Cl\n0.628391 0.760290 0.457040 Cl\n0.808616 0.976562 0.234192 Cl\n0.523365 0.841394 0.246170 Cl\n0.885247 0.052472 0.035039 Cl\n0.646748 0.169958 0.907259 Cl\n0.874110 0.455947 0.655087 Cl\n0.073142 0.889776 0.212209 Cl\n0.196869 0.495236 0.658804 Cl\n0.347424 0.671393 0.449540 Cl\n0.372937 0.190421 0.930070 Cl\n",
"nsites": 68,
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"Y",
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"volume": 2527.196351867735,
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"formula_full": "Ba12 Y8 Cl48",
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"updated_at": "2021-11-28T01:35:36.928000Z",
"spacegroup": 14
},
{
"id": "mp-1204561",
"created_at": "2022-09-04T14:44:04.740372Z",
"structure_string": "Sr6 Ti2 Si8 O30\n1.0\n7.703121 0.000000 0.000000\n0.000000 7.820070 0.000000\n0.000000 2.591823 10.940514\nSr Ti Si O\n6 2 8 30\ndirect\n0.250000 0.644952 0.106083 Sr\n0.750000 0.355048 0.893917 Sr\n0.250000 0.292421 0.411950 Sr\n0.750000 0.707579 0.588050 Sr\n0.750000 0.604144 0.259358 Sr\n0.250000 0.395856 0.740642 Sr\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.045910 0.874715 0.301599 Si\n0.545910 0.125285 0.698401 Si\n0.954090 0.125285 0.698401 Si\n0.454090 0.874715 0.301599 Si\n0.960692 0.256261 0.199740 Si\n0.460692 0.743739 0.800260 Si\n0.039308 0.743739 0.800260 Si\n0.539308 0.256261 0.199740 Si\n0.250000 0.809036 0.309124 O\n0.750000 0.190964 0.690876 O\n0.972614 0.853553 0.168799 O\n0.472614 0.146447 0.831201 O\n0.027386 0.146447 0.831201 O\n0.527386 0.853553 0.168799 O\n0.938130 0.749492 0.409389 O\n0.438130 0.250508 0.590611 O\n0.061870 0.250508 0.590611 O\n0.561870 0.749492 0.409389 O\n0.043822 0.086964 0.303642 O\n0.543822 0.913036 0.696358 O\n0.956178 0.913036 0.696358 O\n0.456178 0.086964 0.303642 O\n0.041620 0.431331 0.229964 O\n0.541620 0.568669 0.770036 O\n0.958380 0.568669 0.770036 O\n0.458380 0.431331 0.229964 O\n0.989972 0.226423 0.061290 O\n0.489972 0.773577 0.938710 O\n0.010028 0.773577 0.938710 O\n0.510028 0.226423 0.061290 O\n0.750000 0.263099 0.226097 O\n0.250000 0.736901 0.773903 O\n0.250000 0.980424 0.020157 O\n0.750000 0.019576 0.979843 O\n0.750000 0.595718 0.022274 O\n0.250000 0.404282 0.977726 O\n0.250000 0.569918 0.500011 O\n0.750000 0.430082 0.499989 O\n",
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"elements": [
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"density": 3.3413105029400736,
"density_atomic": 0.06979796249299905,
"volume": 659.0450259148172,
"volume_molar": 8.62796068094973,
"formula_full": "Sr6 Ti2 Si8 O30",
"formula_reduced": "Sr3TiSi4O15",
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},
{
"id": "mp-1211867",
"created_at": "2022-09-04T14:40:29.078709Z",
"structure_string": "K4 Nb12 V4 Cl44\n1.0\n6.882267 0.000000 0.000000\n0.000000 13.187472 0.000000\n0.000000 0.000000 17.248119\nK Nb V Cl\n4 12 4 44\ndirect\n0.250000 0.993518 0.261817 K\n0.750000 0.006482 0.738183 K\n0.750000 0.506482 0.761817 K\n0.250000 0.493518 0.238183 K\n0.043588 0.748256 0.512200 Nb\n0.956412 0.251744 0.487800 Nb\n0.956412 0.751744 0.012200 Nb\n0.543588 0.251744 0.487800 Nb\n0.043588 0.248256 0.987800 Nb\n0.456412 0.748256 0.512200 Nb\n0.456412 0.248256 0.987800 Nb\n0.543588 0.751744 0.012200 Nb\n0.250000 0.689496 0.647889 Nb\n0.750000 0.310504 0.352111 Nb\n0.750000 0.810504 0.147889 Nb\n0.250000 0.189496 0.852111 Nb\n0.250000 0.679348 0.835330 V\n0.750000 0.320652 0.164670 V\n0.750000 0.820652 0.335330 V\n0.250000 0.179348 0.664670 V\n0.250000 0.824678 0.927908 Cl\n0.750000 0.175322 0.072092 Cl\n0.750000 0.675322 0.427908 Cl\n0.250000 0.324678 0.572092 Cl\n0.250000 0.861054 0.590144 Cl\n0.750000 0.138946 0.409856 Cl\n0.750000 0.638946 0.090144 Cl\n0.250000 0.361054 0.909856 Cl\n0.008585 0.755392 0.746748 Cl\n0.991415 0.244608 0.253252 Cl\n0.991415 0.744608 0.246748 Cl\n0.508585 0.244608 0.253252 Cl\n0.008585 0.255392 0.753252 Cl\n0.491415 0.755392 0.746748 Cl\n0.491415 0.255392 0.753252 Cl\n0.508585 0.744608 0.246748 Cl\n0.503141 0.604741 0.918377 Cl\n0.496859 0.395259 0.081623 Cl\n0.496859 0.895259 0.418377 Cl\n0.003141 0.395259 0.081623 Cl\n0.503141 0.104741 0.581623 Cl\n0.996859 0.604741 0.918377 Cl\n0.996859 0.104741 0.581623 Cl\n0.003141 0.895259 0.418377 Cl\n0.250000 0.535065 0.745679 Cl\n0.750000 0.464935 0.254321 Cl\n0.750000 0.964935 0.245679 Cl\n0.250000 0.035065 0.754321 Cl\n0.003443 0.586330 0.582139 Cl\n0.996557 0.413670 0.417861 Cl\n0.996557 0.913670 0.082139 Cl\n0.503443 0.413670 0.417861 Cl\n0.003443 0.086330 0.917861 Cl\n0.496557 0.586330 0.582139 Cl\n0.496557 0.086330 0.917861 Cl\n0.503443 0.913670 0.082139 Cl\n0.250000 0.157081 0.081153 Cl\n0.750000 0.842919 0.918847 Cl\n0.750000 0.342919 0.581153 Cl\n0.250000 0.657081 0.418847 Cl\n0.250000 0.673759 0.083634 Cl\n0.750000 0.326241 0.916366 Cl\n0.750000 0.826241 0.583634 Cl\n0.250000 0.173759 0.416366 Cl\n",
"nsites": 64,
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"elements": [
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