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{
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{
"id": "mp-1211913",
"created_at": "2022-09-04T14:48:24.723994Z",
"structure_string": "K6 Mn10 Si24 O60\n1.0\n5.315509 -9.206731 0.000000\n5.315509 9.206731 0.000000\n0.000000 0.000000 14.496083\nK Mn Si O\n6 10 24 60\ndirect\n0.333333 0.666667 0.500000 K\n0.666667 0.333333 0.500000 K\n0.666667 0.333333 0.000000 K\n0.333333 0.666667 0.000000 K\n0.000000 0.000000 0.750000 K\n0.000000 0.000000 0.250000 K\n0.500000 0.000000 0.750000 Mn\n0.500000 0.000000 0.250000 Mn\n0.000000 0.500000 0.750000 Mn\n0.000000 0.500000 0.250000 Mn\n0.500000 0.500000 0.750000 Mn\n0.500000 0.500000 0.250000 Mn\n0.333333 0.666667 0.750000 Mn\n0.666667 0.333333 0.250000 Mn\n0.666667 0.333333 0.750000 Mn\n0.333333 0.666667 0.250000 Mn\n0.109982 0.338443 0.611958 Si\n0.890018 0.661557 0.388042 Si\n0.661557 0.771538 0.611958 Si\n0.890018 0.661557 0.611958 Si\n0.338443 0.109982 0.888042 Si\n0.338443 0.228462 0.388042 Si\n0.109982 0.338443 0.388042 Si\n0.661557 0.890018 0.111958 Si\n0.228462 0.890018 0.611958 Si\n0.338443 0.228462 0.611958 Si\n0.771538 0.661557 0.888042 Si\n0.771538 0.109982 0.388042 Si\n0.661557 0.771538 0.388042 Si\n0.228462 0.338443 0.111958 Si\n0.661557 0.890018 0.888042 Si\n0.338443 0.109982 0.111958 Si\n0.771538 0.109982 0.611958 Si\n0.228462 0.338443 0.888042 Si\n0.228462 0.890018 0.388042 Si\n0.771538 0.661557 0.111958 Si\n0.890018 0.228462 0.888042 Si\n0.109982 0.771538 0.111958 Si\n0.109982 0.771538 0.888042 Si\n0.890018 0.228462 0.111958 Si\n0.121584 0.365138 0.500000 O\n0.878416 0.634862 0.500000 O\n0.634862 0.756446 0.500000 O\n0.365138 0.121584 0.000000 O\n0.365138 0.243554 0.500000 O\n0.634862 0.878416 0.000000 O\n0.243554 0.878416 0.500000 O\n0.756446 0.634862 0.000000 O\n0.756446 0.121584 0.500000 O\n0.243554 0.365138 0.000000 O\n0.878416 0.243554 0.000000 O\n0.121584 0.756446 0.000000 O\n0.269542 0.056364 0.640014 O\n0.730458 0.943636 0.359986 O\n0.943636 0.213178 0.640014 O\n0.730458 0.943636 0.640014 O\n0.056364 0.269542 0.859986 O\n0.056364 0.786822 0.359986 O\n0.269542 0.056364 0.359986 O\n0.943636 0.730458 0.140014 O\n0.786822 0.730458 0.640014 O\n0.056364 0.786822 0.640014 O\n0.213178 0.943636 0.859986 O\n0.213178 0.269542 0.359986 O\n0.943636 0.213178 0.359986 O\n0.786822 0.056364 0.140014 O\n0.943636 0.730458 0.859986 O\n0.056364 0.269542 0.140014 O\n0.213178 0.269542 0.640014 O\n0.786822 0.056364 0.859986 O\n0.786822 0.730458 0.359986 O\n0.213178 0.943636 0.140014 O\n0.730458 0.786822 0.859986 O\n0.269542 0.213178 0.140014 O\n0.269542 0.213178 0.859986 O\n0.730458 0.786822 0.140014 O\n0.155628 0.489187 0.664599 O\n0.844372 0.510813 0.335401 O\n0.510813 0.666441 0.664599 O\n0.844372 0.510813 0.664599 O\n0.489187 0.155628 0.835401 O\n0.489187 0.333559 0.335401 O\n0.155628 0.489187 0.335401 O\n0.510813 0.844372 0.164599 O\n0.333559 0.844372 0.664599 O\n0.489187 0.333559 0.664599 O\n0.666441 0.510813 0.835401 O\n0.666441 0.155628 0.335401 O\n0.510813 0.666441 0.335401 O\n0.333559 0.489187 0.164599 O\n0.510813 0.844372 0.835401 O\n0.489187 0.155628 0.164599 O\n0.666441 0.155628 0.664599 O\n0.333559 0.489187 0.835401 O\n0.333559 0.844372 0.335401 O\n0.666441 0.510813 0.164599 O\n0.844372 0.333559 0.835401 O\n0.155628 0.666441 0.164599 O\n0.155628 0.666441 0.835401 O\n0.844372 0.333559 0.164599 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"K",
"Mn",
"Si",
"O"
],
"chemical_system": "K-Mn-O-Si",
"density": 2.8299056072258284,
"density_atomic": 0.07048050794381727,
"volume": 1418.8319993339699,
"volume_molar": 8.544406014781392,
"formula_full": "K6 Mn10 Si24 O60",
"formula_reduced": "K3Mn5(Si2O5)6",
"formula_anonymous": "A3B5C12D30",
"energy": -816.49664472,
"energy_per_atom": -8.1649664472,
"energy_above_hull": null,
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"energy_uncorrected": -758.59664472,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 51.2531028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:37.331000Z",
"spacegroup": 192
},
{
"id": "mp-1073116",
"created_at": "2022-09-04T14:48:26.087747Z",
"structure_string": "Mg4 Si6\n1.0\n5.272923 0.000000 0.000000\n0.450743 5.968360 0.000000\n0.709425 0.034692 6.168473\nMg Si\n4 6\ndirect\n0.996426 0.740395 0.071121 Mg\n0.757199 0.886255 0.527485 Mg\n0.242801 0.113745 0.472515 Mg\n0.003574 0.259605 0.928879 Mg\n0.809885 0.390882 0.540591 Si\n0.190115 0.609118 0.459409 Si\n0.394136 0.946733 0.853808 Si\n0.576476 0.448978 0.222604 Si\n0.423524 0.551022 0.777396 Si\n0.605864 0.053267 0.146192 Si\n",
"nsites": 10,
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"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.2730578008231612,
"density_atomic": 0.051512887134468194,
"volume": 194.1261799963998,
"volume_molar": 11.690551811394158,
"formula_full": "Mg4 Si6",
"formula_reduced": "Mg2Si3",
"formula_anonymous": "A2B3",
"energy": -37.20625406,
"energy_per_atom": -3.720625406,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 4.56e-05,
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"updated_at": "2021-11-28T01:39:37.327000Z",
"spacegroup": 2
},
{
"id": "mp-1219487",
"created_at": "2022-09-04T14:48:29.290212Z",
"structure_string": "Sb4 Te4 Pt4\n1.0\n6.650080 0.000000 0.000000\n0.000000 6.650080 0.000000\n0.000000 0.000000 6.650080\nSb Te Pt\n4 4 4\ndirect\n0.128685 0.871315 0.371315 Sb\n0.871315 0.371315 0.128685 Sb\n0.371315 0.128685 0.871315 Sb\n0.628685 0.628685 0.628685 Sb\n0.872523 0.127477 0.627477 Te\n0.127477 0.627477 0.872523 Te\n0.627477 0.872523 0.127477 Te\n0.372523 0.372523 0.372523 Te\n0.504701 0.495299 0.995299 Pt\n0.495299 0.995299 0.504701 Pt\n0.995299 0.504701 0.495299 Pt\n0.004701 0.004701 0.004701 Pt\n",
"nsites": 12,
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"elements": [
"Sb",
"Te",
"Pt"
],
"chemical_system": "Pt-Sb-Te",
"density": 10.037961526512978,
"density_atomic": 0.04080380246578817,
"volume": 294.09023852768047,
"volume_molar": 14.758773437963892,
"formula_full": "Sb4 Te4 Pt4",
"formula_reduced": "SbTePt",
"formula_anonymous": "ABC",
"energy": -60.671149920000005,
"energy_per_atom": -5.055929160000001,
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"updated_at": "2021-11-28T01:39:37.302000Z",
"spacegroup": 198
},
{
"id": "mp-759529",
"created_at": "2022-09-04T14:48:22.059327Z",
"structure_string": "Li4 V4 Fe4 P16 O56\n1.0\n9.762737 0.004150 0.050894\n4.864256 16.190115 -0.020801\n2.634351 0.005288 6.672209\nLi V Fe P O\n4 4 4 16 56\ndirect\n0.034551 0.432349 0.672716 Li\n0.408482 0.679952 0.326768 Li\n0.658389 0.180516 0.328813 Li\n0.284941 0.932566 0.672545 Li\n0.119637 0.247537 0.721994 V\n0.370140 0.748076 0.727725 V\n0.617538 0.253551 0.727245 V\n0.866790 0.752937 0.721306 V\n0.006591 0.504570 0.265787 Fe\n0.256330 0.004871 0.264634 Fe\n0.507673 0.497292 0.275406 Fe\n0.757708 0.996750 0.276488 Fe\n0.143340 0.591581 0.523357 P\n0.395287 0.090462 0.523753 P\n0.119748 0.890178 0.086827 P\n0.368897 0.390738 0.085428 P\n0.110375 0.642831 0.915345 P\n0.364581 0.142738 0.913672 P\n0.142110 0.840058 0.479097 P\n0.389588 0.340949 0.476981 P\n0.647085 0.587575 0.520725 P\n0.895160 0.088456 0.519857 P\n0.619700 0.890070 0.086408 P\n0.870686 0.389705 0.087834 P\n0.616187 0.641770 0.910697 P\n0.862328 0.141819 0.911790 P\n0.640276 0.839925 0.478288 P\n0.893371 0.339026 0.479908 P\n0.058142 0.088956 0.393025 O\n0.013266 0.268952 0.530959 O\n0.013747 0.166222 0.851033 O\n0.086760 0.596245 0.110218 O\n0.335949 0.096961 0.110195 O\n0.196294 0.412643 0.142739 O\n0.090040 0.520466 0.484767 O\n0.340014 0.020419 0.484782 O\n0.031467 0.676331 0.521436 O\n0.283475 0.175823 0.520748 O\n0.225026 0.336714 0.607911 O\n0.232807 0.217851 0.903973 O\n0.139053 0.575246 0.752630 O\n0.389290 0.074825 0.752870 O\n0.168603 0.824367 0.248848 O\n0.415577 0.323052 0.249132 O\n0.177282 0.965976 0.078528 O\n0.427567 0.465010 0.086497 O\n0.306476 0.592306 0.389853 O\n0.557220 0.092212 0.389645 O\n0.166731 0.923580 0.494805 O\n0.407264 0.425876 0.490775 O\n0.268148 0.768491 0.519007 O\n0.514322 0.270041 0.520765 O\n0.260847 0.670306 0.851504 O\n0.513588 0.169949 0.849080 O\n0.206566 0.842994 0.884888 O\n0.451523 0.340399 0.889621 O\n0.575750 0.600710 0.115506 O\n0.825511 0.100213 0.115740 O\n0.446685 0.912390 0.142302 O\n0.698789 0.409350 0.140633 O\n0.590128 0.520400 0.475340 O\n0.840555 0.020074 0.474554 O\n0.530251 0.673536 0.519299 O\n0.778705 0.173816 0.518508 O\n0.473591 0.835434 0.607973 O\n0.729282 0.332922 0.607096 O\n0.482902 0.718534 0.908532 O\n0.730508 0.218985 0.911503 O\n0.635951 0.574623 0.753868 O\n0.885019 0.075050 0.753370 O\n0.664029 0.822438 0.251603 O\n0.917481 0.323855 0.251003 O\n0.677479 0.964664 0.087558 O\n0.926881 0.465984 0.080414 O\n0.808769 0.589194 0.392745 O\n0.654838 0.925782 0.490946 O\n0.915050 0.423703 0.494399 O\n0.759239 0.770258 0.532100 O\n0.766208 0.666382 0.849426 O\n0.703171 0.839512 0.891279 O\n0.958151 0.342699 0.886398 O\n0.948418 0.909530 0.140411 O\n0.979833 0.834332 0.607647 O\n0.980582 0.718381 0.907918 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
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"V",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-V",
"density": 2.9137114366044985,
"density_atomic": 0.0798247606218681,
"volume": 1052.3050660672836,
"volume_molar": 7.544201464664621,
"formula_full": "Li4 V4 Fe4 P16 O56",
"formula_reduced": "LiVFe(P2O7)2",
"formula_anonymous": "ABCD4E14",
"energy": -657.0402350200001,
"energy_per_atom": -7.821907559761906,
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"energy_uncorrected": -602.74423502,
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"updated_at": "2021-11-28T01:39:37.288000Z",
"spacegroup": 1
},
{
"id": "mp-559722",
"created_at": "2022-09-04T14:48:25.763018Z",
"structure_string": "Hg24 N16 O64\n1.0\n7.148044 0.000000 0.000000\n0.000000 13.911896 0.000000\n0.000000 0.000000 16.025796\nHg N O\n24 16 64\ndirect\n0.606813 0.934459 0.104883 Hg\n0.843483 0.749602 0.995135 Hg\n0.843483 0.750398 0.495135 Hg\n0.864298 0.430282 0.748149 Hg\n0.656517 0.249602 0.995135 Hg\n0.893187 0.065541 0.604883 Hg\n0.893187 0.434459 0.104883 Hg\n0.156517 0.249602 0.504865 Hg\n0.106813 0.934459 0.395117 Hg\n0.364298 0.430282 0.751851 Hg\n0.393187 0.065541 0.895117 Hg\n0.135702 0.569718 0.251851 Hg\n0.364298 0.069718 0.251851 Hg\n0.135702 0.930282 0.751851 Hg\n0.635702 0.569718 0.248149 Hg\n0.343483 0.749602 0.504865 Hg\n0.393187 0.434459 0.395117 Hg\n0.635702 0.930282 0.748149 Hg\n0.156517 0.250398 0.004865 Hg\n0.106813 0.565541 0.895117 Hg\n0.864298 0.069718 0.248149 Hg\n0.656517 0.250398 0.495135 Hg\n0.606813 0.565541 0.604883 Hg\n0.343483 0.750398 0.004865 Hg\n0.766056 0.708380 0.770707 N\n0.391389 0.039768 0.576545 N\n0.391389 0.460232 0.076545 N\n0.891389 0.039768 0.923455 N\n0.266056 0.791620 0.229293 N\n0.733944 0.291620 0.270707 N\n0.608611 0.539768 0.923455 N\n0.266056 0.708380 0.729293 N\n0.108611 0.960232 0.076545 N\n0.733944 0.208380 0.770707 N\n0.766056 0.791620 0.270707 N\n0.233944 0.208380 0.729293 N\n0.108611 0.539768 0.576545 N\n0.608611 0.960232 0.423455 N\n0.233944 0.291620 0.229293 N\n0.891389 0.460232 0.423455 N\n0.297025 0.228442 0.800999 O\n0.797025 0.271558 0.199001 O\n0.394226 0.957845 0.610775 O\n0.095465 0.825901 0.487466 O\n0.105774 0.457845 0.610775 O\n0.016600 0.398434 0.407045 O\n0.894226 0.542155 0.389225 O\n0.202975 0.728442 0.800999 O\n0.605774 0.457845 0.889225 O\n0.260543 0.060656 0.525439 O\n0.817134 0.623882 0.788667 O\n0.317134 0.876118 0.211333 O\n0.202975 0.771558 0.300999 O\n0.182866 0.123882 0.711333 O\n0.595465 0.674099 0.512534 O\n0.222862 0.225156 0.174533 O\n0.888873 0.560022 0.178652 O\n0.394226 0.542155 0.110775 O\n0.516600 0.101566 0.592955 O\n0.388873 0.939978 0.821348 O\n0.016600 0.101566 0.907045 O\n0.722862 0.274844 0.825467 O\n0.611127 0.439978 0.678652 O\n0.888873 0.939978 0.678652 O\n0.483400 0.898434 0.407045 O\n0.297025 0.271558 0.300999 O\n0.483400 0.601566 0.907045 O\n0.095465 0.674099 0.987466 O\n0.702975 0.728442 0.699001 O\n0.239457 0.560656 0.525439 O\n0.105774 0.042155 0.110775 O\n0.277138 0.725156 0.174533 O\n0.605774 0.042155 0.389225 O\n0.388873 0.560022 0.321348 O\n0.516600 0.398434 0.092955 O\n0.111127 0.439978 0.821348 O\n0.797025 0.228442 0.699001 O\n0.904535 0.325901 0.012534 O\n0.904535 0.174099 0.512534 O\n0.817134 0.876118 0.288667 O\n0.277138 0.774844 0.674533 O\n0.404535 0.174099 0.987466 O\n0.682866 0.376118 0.288667 O\n0.702975 0.771558 0.199001 O\n0.894226 0.957845 0.889225 O\n0.983400 0.601566 0.592955 O\n0.739457 0.939344 0.474561 O\n0.595465 0.825901 0.012534 O\n0.404535 0.325901 0.487466 O\n0.760543 0.439344 0.474561 O\n0.239457 0.939344 0.025439 O\n0.317134 0.623882 0.711333 O\n0.222862 0.274844 0.674533 O\n0.722862 0.225156 0.325467 O\n0.260543 0.439344 0.025439 O\n0.760543 0.060656 0.974561 O\n0.111127 0.060022 0.321348 O\n0.777138 0.774844 0.825467 O\n0.739457 0.560656 0.974561 O\n0.682866 0.123882 0.788667 O\n0.983400 0.898434 0.092955 O\n0.777138 0.725156 0.325467 O\n0.182866 0.376118 0.211333 O\n0.611127 0.060022 0.178652 O\n",
"nsites": 104,
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"elements": [
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],
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"density": 6.316671199902746,
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"volume": 1593.6507433254758,
"volume_molar": 9.228066440946774,
"formula_full": "Hg24 N16 O64",
"formula_reduced": "Hg3(NO4)2",
"formula_anonymous": "A2B3C8",
"energy": -536.44505625,
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"updated_at": "2021-11-28T01:39:37.267000Z",
"spacegroup": 61
},
{
"id": "mp-23280",
"created_at": "2022-09-04T14:48:26.010624Z",
"structure_string": "As4 Cl12\n1.0\n4.652758 0.000000 0.000000\n0.000000 10.227273 0.000000\n0.000000 0.000000 12.232531\nAs Cl\n4 12\ndirect\n0.028184 0.698978 0.787635 As\n0.528184 0.801022 0.212365 As\n0.971816 0.198978 0.712365 As\n0.471816 0.301022 0.287635 As\n0.244633 0.529900 0.864061 Cl\n0.744633 0.970100 0.135939 Cl\n0.755367 0.029900 0.635939 Cl\n0.255367 0.470100 0.364061 Cl\n0.236011 0.296289 0.130998 Cl\n0.736011 0.203711 0.869002 Cl\n0.763989 0.796289 0.369002 Cl\n0.263989 0.703711 0.630998 Cl\n0.242114 0.142842 0.374600 Cl\n0.742114 0.357158 0.625400 Cl\n0.757886 0.642842 0.125400 Cl\n0.257886 0.857158 0.874600 Cl\n",
"nsites": 16,
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"elements": [
"As",
"Cl"
],
"chemical_system": "As-Cl",
"density": 2.0685869488722526,
"density_atomic": 0.02748737986240693,
"volume": 582.0853089705496,
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