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{
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{
"id": "mp-6032",
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"structure_string": "Sr4 Si8 B8 O32\n1.0\n7.986202 0.000000 0.000000\n0.000000 8.287757 0.000000\n0.000000 0.000000 9.032324\nSr Si B O\n4 8 8 32\ndirect\n0.250000 0.891668 0.576445 Sr\n0.750000 0.108332 0.423555 Sr\n0.250000 0.391668 0.923555 Sr\n0.750000 0.608332 0.076445 Sr\n0.057678 0.437486 0.309308 Si\n0.557678 0.562514 0.690692 Si\n0.442322 0.937486 0.190692 Si\n0.942322 0.062514 0.809308 Si\n0.942322 0.562514 0.690692 Si\n0.442322 0.437486 0.309308 Si\n0.557678 0.062514 0.809308 Si\n0.057678 0.937486 0.190692 Si\n0.918520 0.732654 0.414634 B\n0.918520 0.232654 0.085366 B\n0.418520 0.767346 0.914634 B\n0.581480 0.732654 0.414634 B\n0.081480 0.267346 0.585366 B\n0.418520 0.267346 0.585366 B\n0.581480 0.232654 0.085366 B\n0.081480 0.767346 0.914634 B\n0.250000 0.699070 0.914539 O\n0.750000 0.800930 0.414539 O\n0.250000 0.199070 0.585461 O\n0.750000 0.300930 0.085461 O\n0.750000 0.996771 0.826098 O\n0.250000 0.003229 0.173902 O\n0.750000 0.496771 0.673902 O\n0.250000 0.503229 0.326098 O\n0.928078 0.089534 0.181185 O\n0.428078 0.910466 0.818815 O\n0.571922 0.589534 0.318815 O\n0.071922 0.410466 0.681185 O\n0.013352 0.801903 0.065339 O\n0.513352 0.198097 0.934661 O\n0.486648 0.301903 0.434661 O\n0.986648 0.698097 0.565339 O\n0.986648 0.198097 0.934661 O\n0.486648 0.801903 0.065339 O\n0.513352 0.698097 0.565339 O\n0.013352 0.301903 0.434661 O\n0.034309 0.863875 0.358357 O\n0.534309 0.136125 0.641643 O\n0.465691 0.363875 0.141643 O\n0.965691 0.636125 0.858357 O\n0.965691 0.136125 0.641643 O\n0.465691 0.863875 0.358357 O\n0.534309 0.636125 0.858357 O\n0.034309 0.363875 0.141643 O\n0.928078 0.589534 0.318815 O\n0.428078 0.410466 0.681185 O\n0.571922 0.089534 0.181185 O\n0.071922 0.910466 0.818815 O\n",
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"formula_full": "Sr4 Si8 B8 O32",
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},
{
"id": "mp-1212331",
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"structure_string": "Mg4 As4 H28 O16\n1.0\n6.384989 0.000000 1.366523\n-3.363307 0.000000 -11.724970\n3.192494 11.291783 0.683261\nMg As H O\n4 4 28 16\ndirect\n0.517044 0.750000 0.965911 Mg\n0.482956 0.250000 0.034089 Mg\n0.388454 0.750000 0.223092 Mg\n0.611546 0.250000 0.776908 Mg\n0.915834 0.855579 0.292285 As\n0.084166 0.144421 0.707715 As\n0.791881 0.644421 0.292285 As\n0.208119 0.355579 0.707715 As\n0.976845 0.503490 0.301867 H\n0.023155 0.496510 0.698133 H\n0.721288 0.996510 0.301867 H\n0.278712 0.003490 0.698133 H\n0.587788 0.624298 0.600078 H\n0.412212 0.375702 0.399922 H\n0.812134 0.875702 0.600078 H\n0.187866 0.124298 0.399922 H\n0.999476 0.865676 0.805702 H\n0.000524 0.134324 0.194298 H\n0.194822 0.634324 0.805702 H\n0.805178 0.365676 0.194298 H\n0.108094 0.653342 0.946812 H\n0.891906 0.346658 0.053188 H\n0.945095 0.846658 0.946812 H\n0.054905 0.153342 0.053188 H\n0.491087 0.420548 0.899444 H\n0.508913 0.579452 0.100556 H\n0.609469 0.079452 0.899444 H\n0.390531 0.920548 0.100556 H\n0.208618 0.629775 0.633519 H\n0.791382 0.370225 0.366481 H\n0.157863 0.870225 0.633519 H\n0.842137 0.129775 0.366481 H\n0.848092 0.867504 0.533784 H\n0.151908 0.132496 0.466216 H\n0.618124 0.632496 0.533784 H\n0.381876 0.367504 0.466216 H\n0.406075 0.844894 0.091991 O\n0.593925 0.155106 0.908009 O\n0.501934 0.655106 0.091991 O\n0.498066 0.344894 0.908009 O\n0.203890 0.906704 0.706661 O\n0.796110 0.093296 0.293339 O\n0.089449 0.593296 0.706661 O\n0.910551 0.406704 0.293339 O\n0.057377 0.640114 0.303498 O\n0.942623 0.359886 0.696502 O\n0.639125 0.859886 0.303498 O\n0.360875 0.140114 0.696502 O\n0.251040 0.661544 0.886497 O\n0.748960 0.338456 0.113503 O\n0.862463 0.838456 0.886497 O\n0.137537 0.161544 0.113503 O\n",
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"spacegroup": 15
},
{
"id": "mp-569050",
"created_at": "2022-09-04T14:46:01.039349Z",
"structure_string": "Na2 W12 N2 Cl36\n1.0\n4.601201 -7.969513 0.000000\n4.601201 7.969513 0.000000\n0.000000 0.000000 18.311233\nNa W N Cl\n2 12 2 36\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.182449 0.487224 0.834653 W\n0.695225 0.182449 0.334653 W\n0.304775 0.817551 0.665347 W\n0.512776 0.695225 0.834653 W\n0.817551 0.512776 0.334653 W\n0.487224 0.304775 0.165347 W\n0.512776 0.695225 0.665347 W\n0.817551 0.512776 0.165347 W\n0.487224 0.304775 0.334653 W\n0.182449 0.487224 0.665347 W\n0.304775 0.817551 0.834653 W\n0.695225 0.182449 0.165347 W\n0.333333 0.666667 0.750000 N\n0.666667 0.333333 0.250000 N\n0.763157 0.734219 0.602735 Cl\n0.519831 0.950963 0.250000 Cl\n0.950963 0.431132 0.750000 Cl\n0.028938 0.763157 0.397265 Cl\n0.971062 0.236843 0.897265 Cl\n0.763157 0.734219 0.897265 Cl\n0.431132 0.480169 0.250000 Cl\n0.367740 0.482168 0.925808 Cl\n0.482168 0.114428 0.425808 Cl\n0.885572 0.367740 0.425808 Cl\n0.568868 0.519831 0.750000 Cl\n0.194964 0.286008 0.750000 Cl\n0.265781 0.028938 0.897265 Cl\n0.028938 0.763157 0.102735 Cl\n0.236843 0.265781 0.102735 Cl\n0.632260 0.517832 0.425808 Cl\n0.114428 0.632260 0.925808 Cl\n0.734219 0.971062 0.102735 Cl\n0.734219 0.971062 0.397265 Cl\n0.805036 0.713992 0.250000 Cl\n0.971062 0.236843 0.602735 Cl\n0.517832 0.885572 0.574192 Cl\n0.236843 0.265781 0.397265 Cl\n0.480169 0.049037 0.750000 Cl\n0.265781 0.028938 0.602735 Cl\n0.114428 0.632260 0.574192 Cl\n0.482168 0.114428 0.074192 Cl\n0.908956 0.194964 0.250000 Cl\n0.632260 0.517832 0.074192 Cl\n0.367740 0.482168 0.574192 Cl\n0.091044 0.805036 0.750000 Cl\n0.049037 0.568868 0.250000 Cl\n0.286008 0.091044 0.250000 Cl\n0.885572 0.367740 0.074192 Cl\n0.517832 0.885572 0.925808 Cl\n0.713992 0.908956 0.750000 Cl\n",
"nsites": 52,
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"elements": [
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"W",
"N",
"Cl"
],
"chemical_system": "Cl-N-Na-W",
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"density_atomic": 0.038721553274502156,
"volume": 1342.9213345695405,
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"formula_full": "Na2 W12 N2 Cl36",
"formula_reduced": "NaW6NCl18",
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"energy": -310.32705602000004,
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},
{
"id": "mp-740711",
"created_at": "2022-09-04T14:45:39.958455Z",
"structure_string": "Cs6 B12 H24 Se8 Br2\n1.0\n5.507496 -9.539262 0.000000\n5.507496 9.539262 0.000000\n0.000000 0.000000 9.040261\nCs B H Se Br\n6 12 24 8 2\ndirect\n0.693314 0.846657 0.750279 Cs\n0.153343 0.846657 0.750279 Cs\n0.153343 0.306686 0.750279 Cs\n0.306686 0.153343 0.250279 Cs\n0.846657 0.153343 0.250279 Cs\n0.846657 0.693314 0.250279 Cs\n0.766788 0.233212 0.888525 B\n0.766788 0.533575 0.888525 B\n0.466425 0.233212 0.888525 B\n0.233212 0.766788 0.388525 B\n0.233212 0.466425 0.388525 B\n0.533575 0.766788 0.388525 B\n0.567660 0.432340 0.583337 B\n0.567660 0.135320 0.583337 B\n0.864680 0.432340 0.583337 B\n0.432340 0.567660 0.083337 B\n0.432340 0.864680 0.083337 B\n0.135320 0.567660 0.083337 B\n0.702899 0.112449 0.929517 H\n0.887551 0.590450 0.929517 H\n0.409550 0.297101 0.929517 H\n0.887551 0.297101 0.929517 H\n0.409550 0.112449 0.929517 H\n0.702899 0.590450 0.929517 H\n0.297101 0.887551 0.429517 H\n0.112449 0.409550 0.429517 H\n0.590450 0.702899 0.429517 H\n0.112449 0.702899 0.429517 H\n0.590450 0.887551 0.429517 H\n0.297101 0.409550 0.429517 H\n0.506543 0.493457 0.620539 H\n0.506543 0.013085 0.620539 H\n0.986915 0.493457 0.620539 H\n0.493457 0.506543 0.120539 H\n0.493457 0.986915 0.120539 H\n0.013085 0.506543 0.120539 H\n0.577575 0.422425 0.451050 H\n0.577575 0.155151 0.451050 H\n0.844849 0.422425 0.451050 H\n0.422425 0.577575 0.951050 H\n0.422425 0.844849 0.951050 H\n0.155151 0.577575 0.951050 H\n0.771808 0.228192 0.660259 Se\n0.771808 0.543617 0.660259 Se\n0.456383 0.228192 0.660259 Se\n0.228192 0.771808 0.160259 Se\n0.228192 0.456383 0.160259 Se\n0.543617 0.771808 0.160259 Se\n0.666667 0.333333 0.977920 Se\n0.333333 0.666667 0.477920 Se\n0.000000 0.000000 0.495859 Br\n0.000000 0.000000 0.995859 Br\n",
"nsites": 52,
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],
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"formula_full": "Cs6 B12 H24 Se8 Br2",
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"spacegroup": 186
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{
"id": "mp-8975",
"created_at": "2022-09-04T14:45:41.730097Z",
"structure_string": "Hg12 As8 O32\n1.0\n12.034530 0.000000 0.000000\n0.000000 6.676884 0.000000\n0.000000 1.684573 10.241901\nHg As O\n12 8 32\ndirect\n0.171149 0.089165 0.658018 Hg\n0.671149 0.410835 0.341982 Hg\n0.828851 0.910835 0.341982 Hg\n0.328851 0.589165 0.658018 Hg\n0.897934 0.675821 0.700960 Hg\n0.397934 0.824179 0.299040 Hg\n0.102066 0.324179 0.299040 Hg\n0.602066 0.175821 0.700960 Hg\n0.118982 0.830246 0.045566 Hg\n0.618982 0.669754 0.954434 Hg\n0.881018 0.169754 0.954434 Hg\n0.381018 0.330246 0.045566 Hg\n0.366956 0.906090 0.901875 As\n0.866956 0.593910 0.098125 As\n0.633044 0.093910 0.098125 As\n0.133044 0.406090 0.901875 As\n0.905220 0.198735 0.606024 As\n0.405220 0.301265 0.393976 As\n0.094780 0.801265 0.393976 As\n0.594780 0.698735 0.606024 As\n0.445606 0.119504 0.870492 O\n0.945606 0.380496 0.129508 O\n0.554394 0.880496 0.129508 O\n0.054394 0.619504 0.870492 O\n0.442136 0.680801 0.914023 O\n0.942136 0.819199 0.085977 O\n0.557864 0.319199 0.085977 O\n0.057864 0.180801 0.914023 O\n0.273179 0.869464 0.779644 O\n0.773179 0.630536 0.220356 O\n0.726821 0.130536 0.220356 O\n0.226821 0.369464 0.779644 O\n0.291024 0.915312 0.044436 O\n0.791024 0.584688 0.955564 O\n0.708976 0.084688 0.955564 O\n0.208976 0.415312 0.044436 O\n0.813677 0.181850 0.483830 O\n0.313677 0.318150 0.516170 O\n0.186323 0.818150 0.516170 O\n0.686323 0.681850 0.483830 O\n0.461306 0.761411 0.547193 O\n0.961306 0.738589 0.452807 O\n0.538694 0.238589 0.452807 O\n0.038694 0.261411 0.547193 O\n0.582690 0.480783 0.723262 O\n0.082690 0.019217 0.276738 O\n0.417310 0.519217 0.276738 O\n0.917310 0.980783 0.723262 O\n0.643093 0.867210 0.706345 O\n0.143093 0.632790 0.293655 O\n0.356907 0.132790 0.293655 O\n0.856907 0.367210 0.706345 O\n",
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],
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"formula_full": "Hg12 As8 O32",
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"energy": -263.90168478,
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{
"id": "mp-1202378",
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"structure_string": "H26 C4 Cl4 O16 F2\n1.0\n8.554698 0.000000 0.000000\n3.219887 8.323984 0.000000\n4.041857 -1.521604 8.264397\nH C Cl O F\n26 4 4 16 2\ndirect\n0.853282 0.483445 0.733444 H\n0.146718 0.516555 0.266556 H\n0.633078 0.560484 0.705067 H\n0.366922 0.439516 0.294933 H\n0.763182 0.661322 0.641417 H\n0.236818 0.338678 0.358583 H\n0.018507 0.477152 0.806506 H\n0.981493 0.522848 0.193494 H\n0.004892 0.300836 0.765555 H\n0.995108 0.699164 0.234445 H\n0.820791 0.956154 0.929193 H\n0.179209 0.043846 0.070807 H\n0.996696 0.799359 0.810370 H\n0.003304 0.200641 0.189630 H\n0.781980 0.880774 0.536500 H\n0.218020 0.119226 0.463500 H\n0.796865 0.880717 0.702077 H\n0.203135 0.119283 0.297923 H\n0.443482 0.944023 0.792557 H\n0.556518 0.055977 0.207443 H\n0.323718 0.838196 0.831361 H\n0.676282 0.161804 0.168639 H\n0.191729 0.059882 0.746094 H\n0.808271 0.940118 0.253906 H\n0.022182 0.049270 0.730596 H\n0.977818 0.950730 0.269404 H\n0.399412 0.358224 0.780957 C\n0.600588 0.641776 0.219043 C\n0.295441 0.546987 0.795005 C\n0.704559 0.453013 0.204995 C\n0.543592 0.271758 0.571702 Cl\n0.456408 0.728242 0.428298 Cl\n0.534861 0.311235 0.886340 Cl\n0.465139 0.688765 0.113660 Cl\n0.131418 0.594424 0.808400 O\n0.868582 0.405576 0.191600 O\n0.388969 0.631170 0.786405 O\n0.611031 0.368830 0.213595 O\n0.767951 0.546952 0.651527 O\n0.232049 0.453048 0.348473 O\n0.932332 0.424069 0.806488 O\n0.067668 0.575931 0.193512 O\n0.907463 0.909755 0.812731 O\n0.092537 0.090245 0.187269 O\n0.730763 0.854425 0.646028 O\n0.269237 0.145575 0.353972 O\n0.312079 0.952800 0.850320 O\n0.687921 0.047200 0.149680 O\n0.106439 0.109792 0.696295 O\n0.893561 0.890208 0.303705 O\n0.269986 0.287893 0.843756 F\n0.730014 0.712107 0.156244 F\n",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.90085727,
"band_gap": 2.0535,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.640000Z",
"spacegroup": 6
}
]
}