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{
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"results": [
{
"id": "mp-1192338",
"created_at": "2022-09-04T14:41:11.533022Z",
"structure_string": "Na5 Sm4 Si4 O16 F1\n1.0\n-5.952855 5.952855 2.744774\n5.952855 -5.952855 2.744774\n5.952855 5.952855 -2.744774\nNa Sm Si O F\n5 4 4 16 1\ndirect\n0.581313 0.096758 0.694327 Na\n0.402431 0.886986 0.305673 Na\n0.113014 0.418687 0.515445 Na\n0.903242 0.597569 0.484555 Na\n0.000000 0.000000 0.000000 Na\n0.596551 0.663800 0.300447 Sm\n0.363353 0.296104 0.699553 Sm\n0.703896 0.403449 0.067248 Sm\n0.336200 0.636647 0.932752 Sm\n0.762174 0.906875 0.650214 Si\n0.256661 0.111960 0.349786 Si\n0.888040 0.237826 0.144701 Si\n0.093125 0.743339 0.855299 Si\n0.599667 0.877673 0.507304 O\n0.370369 0.092364 0.492696 O\n0.907636 0.400333 0.278006 O\n0.122327 0.629631 0.721994 O\n0.577669 0.719273 0.763359 O\n0.955913 0.814309 0.236641 O\n0.185691 0.422331 0.141604 O\n0.280727 0.044087 0.858396 O\n0.048094 0.220679 0.756943 O\n0.463736 0.291151 0.243057 O\n0.708849 0.951906 0.172585 O\n0.779321 0.536264 0.827415 O\n0.852017 0.821483 0.565120 O\n0.256363 0.286898 0.434880 O\n0.713102 0.147983 0.969465 O\n0.178517 0.743637 0.030535 O\n0.500000 0.500000 0.000000 F\n",
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"O",
"F"
],
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"formula_full": "Na5 Sm4 Si4 O16 F1",
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"spacegroup": 82
},
{
"id": "mp-27629",
"created_at": "2022-09-04T14:41:11.546787Z",
"structure_string": "Cs3 Sb2 Cl9\n1.0\n3.898264 -6.751992 0.000000\n3.898264 6.751992 0.000000\n0.000000 0.000000 9.536748\nCs Sb Cl\n3 2 9\ndirect\n0.666667 0.333333 0.665532 Cs\n0.333333 0.666667 0.334468 Cs\n0.000000 0.000000 0.000000 Cs\n0.666667 0.333333 0.180700 Sb\n0.333333 0.666667 0.819300 Sb\n0.822258 0.177742 0.328465 Cl\n0.822258 0.644516 0.328465 Cl\n0.355484 0.177742 0.328465 Cl\n0.644516 0.822258 0.671535 Cl\n0.177742 0.355484 0.671535 Cl\n0.500000 0.000000 0.000000 Cl\n0.000000 0.500000 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n0.177742 0.822258 0.671535 Cl\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.1796594225272634,
"density_atomic": 0.02788653575460926,
"volume": 502.03439119131144,
"volume_molar": 21.5951555008213,
"formula_full": "Cs3 Sb2 Cl9",
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"formula_anonymous": "A2B3C9",
"energy": -53.01851572,
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"spacegroup": 164
},
{
"id": "mp-974425",
"created_at": "2022-09-04T14:41:11.606022Z",
"structure_string": "Re6 Si2\n1.0\n2.746144 -4.756461 0.000000\n2.746144 4.756461 0.000000\n0.000000 0.000000 4.426652\nRe Si\n6 2\ndirect\n0.170289 0.340578 0.250000 Re\n0.659422 0.829711 0.250000 Re\n0.170289 0.829711 0.250000 Re\n0.829711 0.659422 0.750000 Re\n0.340578 0.170289 0.750000 Re\n0.829711 0.170289 0.750000 Re\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n",
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"elements": [
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"density_atomic": 0.06917949113200837,
"volume": 115.64120910826581,
"volume_molar": 8.705095486332135,
"formula_full": "Re6 Si2",
"formula_reduced": "Re3Si",
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"spacegroup": 194
},
{
"id": "mp-667426",
"created_at": "2022-09-04T14:41:11.618034Z",
"structure_string": "Bi32 Te32 O112\n1.0\n5.617935 0.000000 0.000000\n0.000000 22.393526 0.000000\n0.000000 0.000000 22.923812\nBi Te O\n32 32 112\ndirect\n0.489604 0.820794 0.306471 Bi\n0.544368 0.930686 0.944476 Bi\n0.020977 0.943774 0.312280 Bi\n0.044368 0.569314 0.444476 Bi\n0.955632 0.069314 0.444476 Bi\n0.489604 0.679206 0.693529 Bi\n0.989604 0.679206 0.806471 Bi\n0.044368 0.930686 0.555524 Bi\n0.497567 0.195837 0.193555 Bi\n0.997567 0.304163 0.693555 Bi\n0.010396 0.320794 0.193529 Bi\n0.455632 0.430686 0.944476 Bi\n0.497567 0.304163 0.806445 Bi\n0.002433 0.695837 0.306445 Bi\n0.989604 0.820794 0.193529 Bi\n0.455632 0.069314 0.055524 Bi\n0.010396 0.179206 0.806471 Bi\n0.020977 0.556226 0.687720 Bi\n0.002433 0.804163 0.693555 Bi\n0.955632 0.430686 0.555524 Bi\n0.502433 0.804163 0.806445 Bi\n0.997567 0.195837 0.306445 Bi\n0.520977 0.556226 0.812280 Bi\n0.979023 0.443774 0.312280 Bi\n0.979023 0.056226 0.687720 Bi\n0.510396 0.320794 0.306471 Bi\n0.502433 0.695837 0.193555 Bi\n0.479023 0.443774 0.187720 Bi\n0.479023 0.056226 0.812280 Bi\n0.510396 0.179206 0.693529 Bi\n0.544368 0.569314 0.055524 Bi\n0.520977 0.943774 0.187720 Bi\n0.988017 0.688549 0.567424 Te\n0.075915 0.933883 0.811428 Te\n0.424085 0.066117 0.311428 Te\n0.499869 0.056737 0.564065 Te\n0.499869 0.443263 0.435935 Te\n0.495930 0.306661 0.566361 Te\n0.924085 0.066117 0.188572 Te\n0.495930 0.193339 0.433639 Te\n0.011983 0.188549 0.567424 Te\n0.424085 0.433883 0.688572 Te\n0.500131 0.943263 0.435935 Te\n0.504070 0.693339 0.433639 Te\n0.999869 0.056737 0.935935 Te\n0.500131 0.556737 0.564065 Te\n0.924085 0.433883 0.811428 Te\n0.000131 0.556737 0.935935 Te\n0.504070 0.806661 0.566361 Te\n0.511983 0.188549 0.932576 Te\n0.488017 0.688549 0.932576 Te\n0.988017 0.811451 0.432576 Te\n0.999869 0.443263 0.064065 Te\n0.488017 0.811451 0.067424 Te\n0.075915 0.566117 0.188572 Te\n0.995930 0.306661 0.933639 Te\n0.575915 0.566117 0.311428 Te\n0.995930 0.193339 0.066361 Te\n0.004070 0.806661 0.933639 Te\n0.511983 0.311451 0.067424 Te\n0.004070 0.693339 0.066361 Te\n0.000131 0.943263 0.064065 Te\n0.575915 0.933883 0.688572 Te\n0.011983 0.311451 0.432576 Te\n0.696895 0.632660 0.266787 O\n0.282146 0.142515 0.973822 O\n0.755264 0.009227 0.530577 O\n0.819189 0.276045 0.868726 O\n0.363234 0.938150 0.856068 O\n0.136766 0.061850 0.356068 O\n0.743892 0.856637 0.534575 O\n0.211969 0.244804 0.749323 O\n0.811241 0.274258 0.375026 O\n0.744736 0.509227 0.969423 O\n0.711969 0.244804 0.750677 O\n0.788031 0.755196 0.250677 O\n0.153634 0.368723 0.382163 O\n0.755264 0.490773 0.469423 O\n0.205587 0.622616 0.741801 O\n0.196895 0.867340 0.766787 O\n0.346366 0.868723 0.117837 O\n0.312125 0.636547 0.392798 O\n0.288031 0.744804 0.750677 O\n0.187875 0.136547 0.107202 O\n0.217854 0.642515 0.526178 O\n0.688759 0.774258 0.124974 O\n0.180811 0.776045 0.868726 O\n0.688759 0.725742 0.875026 O\n0.313907 0.505162 0.398627 O\n0.311241 0.225742 0.875026 O\n0.313907 0.994838 0.601373 O\n0.705402 0.504142 0.261631 O\n0.794413 0.377384 0.258199 O\n0.311241 0.274258 0.124974 O\n0.294413 0.122616 0.758199 O\n0.846366 0.868723 0.382163 O\n0.705402 0.995858 0.738369 O\n0.756108 0.143363 0.034575 O\n0.138190 0.421780 0.137643 O\n0.680811 0.776045 0.631274 O\n0.136766 0.438150 0.643932 O\n0.205402 0.995858 0.761631 O\n0.861810 0.921780 0.137643 O\n0.863234 0.938150 0.643932 O\n0.196895 0.632660 0.233213 O\n0.312125 0.863453 0.607202 O\n0.794598 0.495858 0.761631 O\n0.863234 0.561850 0.356068 O\n0.782146 0.142515 0.526178 O\n0.696895 0.867340 0.733213 O\n0.243892 0.643363 0.034575 O\n0.138190 0.078220 0.862357 O\n0.717854 0.642515 0.973822 O\n0.282146 0.357485 0.026178 O\n0.794413 0.122616 0.741801 O\n0.186093 0.005162 0.101373 O\n0.319189 0.223955 0.368726 O\n0.705587 0.877384 0.241801 O\n0.638190 0.421780 0.362357 O\n0.211969 0.255196 0.250677 O\n0.180811 0.723955 0.131274 O\n0.153634 0.131277 0.617837 O\n0.205402 0.504142 0.238369 O\n0.217854 0.857485 0.473822 O\n0.638190 0.078220 0.637643 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O\n0.811241 0.225742 0.624974 O\n0.636766 0.061850 0.143932 O\n0.812125 0.863453 0.892798 O\n0.244736 0.990773 0.469423 O\n0.686093 0.005162 0.398627 O\n0.756108 0.356637 0.965425 O\n0.303105 0.367340 0.733213 O\n0.363234 0.561850 0.143932 O\n0.294598 0.004142 0.261631 O\n0.294598 0.495858 0.738369 O\n0.819189 0.223955 0.131274 O\n0.788031 0.744804 0.749323 O\n0.803105 0.132660 0.233213 O\n0.717854 0.857485 0.026178 O\n0.687875 0.136547 0.392798 O\n0.205587 0.877384 0.258199 O\n0.812125 0.636547 0.107202 O\n0.361810 0.578220 0.637643 O\n",
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"volume": 2883.938730447265,
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"formula_full": "Bi32 Te32 O112",
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"energy": -1063.39448054,
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{
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"created_at": "2022-09-04T14:41:11.656482Z",
"structure_string": "Sm2 In3 Cu1\n1.0\n2.376238 -4.115766 0.000000\n2.376238 4.115766 0.000000\n0.000000 0.000000 7.590133\nSm In Cu\n2 3 1\ndirect\n0.333333 0.666667 0.724173 Sm\n0.333333 0.666667 0.263542 Sm\n0.000000 0.000000 0.484155 In\n0.000000 0.000000 0.051179 In\n0.666667 0.333333 0.935407 In\n0.666667 0.333333 0.541544 Cu\n",
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{
"id": "mp-1217203",
"created_at": "2022-09-04T14:41:11.680668Z",
"structure_string": "Ti1 Bi8 W1 Cl2 O16\n1.0\n-2.750454 2.818693 14.397656\n2.750454 -2.818693 14.397656\n2.750454 2.818693 -14.397656\nTi Bi W Cl O\n1 8 1 2 16\ndirect\n0.998195 0.000000 0.998195 Ti\n0.673176 0.679942 0.993234 Bi\n0.173786 0.179935 0.993851 Bi\n0.813916 0.820065 0.993851 Bi\n0.313291 0.320058 0.993234 Bi\n0.660691 0.088505 0.572185 Bi\n0.147286 0.591233 0.556053 Bi\n0.964820 0.408767 0.556053 Bi\n0.483680 0.911495 0.572185 Bi\n0.477429 0.500000 0.977429 W\n0.238838 0.750569 0.488270 Cl\n0.737701 0.249431 0.488270 Cl\n0.878915 0.893420 0.488895 O\n0.377446 0.397661 0.489216 O\n0.091555 0.602339 0.979785 O\n0.595474 0.106580 0.985495 O\n0.091555 0.111770 0.489216 O\n0.595474 0.609979 0.488895 O\n0.878915 0.390021 0.985495 O\n0.377446 0.888230 0.979785 O\n0.508050 0.568169 0.939881 O\n0.009624 0.067247 0.942377 O\n0.875130 0.932753 0.942377 O\n0.371712 0.431831 0.939881 O\n0.207318 0.256413 0.463731 O\n0.696629 0.752362 0.448991 O\n0.696629 0.247638 0.944267 O\n0.207318 0.743587 0.950905 O\n",
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{
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"created_at": "2022-09-04T14:41:11.549481Z",
"structure_string": "Ca2 Cd4\n1.0\n-2.515440 3.667626 4.346251\n2.515440 -3.667626 4.346251\n2.515440 3.667626 -4.346251\nCa Cd\n2 4\ndirect\n0.775292 0.525292 0.250000 Ca\n0.224708 0.474708 0.750000 Ca\n0.635939 0.165784 0.470155 Cd\n0.364061 0.834216 0.529845 Cd\n0.804370 0.834216 0.970155 Cd\n0.195630 0.165784 0.029845 Cd\n",
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{
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{
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}