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{
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"results": [
{
"id": "mp-1233872",
"created_at": "2022-09-04T14:46:22.130827Z",
"structure_string": "Mg1 Fe3 Ni2 Sb1 P6 O24\n1.0\n8.689920 -0.060767 -0.042895\n4.323817 7.538108 -0.042893\n4.323817 2.484348 7.117083\nMg Fe Ni Sb P O\n1 3 2 1 6 24\ndirect\n0.124238 0.124238 0.124238 Mg\n0.245708 0.245708 0.245707 Fe\n0.363273 0.363273 0.363273 Fe\n0.643224 0.643225 0.643224 Fe\n0.993957 0.993961 0.993961 Ni\n0.500048 0.500046 0.500047 Ni\n0.846035 0.846035 0.846035 Sb\n0.044633 0.743726 0.440989 P\n0.440990 0.044633 0.743726 P\n0.743726 0.440990 0.044633 P\n0.250517 0.544610 0.940469 P\n0.544610 0.940469 0.250517 P\n0.940470 0.250517 0.544610 P\n0.107047 0.309317 0.494683 O\n0.309317 0.494682 0.107047 O\n0.048121 0.892694 0.246071 O\n0.494683 0.107047 0.309317 O\n0.014131 0.829264 0.578948 O\n0.244388 0.591930 0.430504 O\n0.246071 0.048121 0.892694 O\n0.430504 0.244388 0.591931 O\n0.190825 0.379777 0.993001 O\n0.591931 0.430503 0.244389 O\n0.087798 0.738769 0.932755 O\n0.379777 0.993000 0.190825 O\n0.578949 0.014131 0.829264 O\n0.892694 0.246072 0.048121 O\n0.405909 0.564979 0.747474 O\n0.829263 0.578949 0.014131 O\n0.564979 0.747474 0.405909 O\n0.738769 0.932755 0.087798 O\n0.747474 0.405909 0.564978 O\n0.993001 0.190825 0.379777 O\n0.514662 0.893266 0.660384 O\n0.932755 0.087798 0.738769 O\n0.660384 0.514663 0.893266 O\n0.893266 0.660385 0.514663 O\n",
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"Fe",
"Ni",
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"P",
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],
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"density": 3.536294404295645,
"density_atomic": 0.0787312681326117,
"volume": 469.9530552166227,
"volume_molar": 7.64898229488258,
"formula_full": "Mg1 Fe3 Ni2 Sb1 P6 O24",
"formula_reduced": "MgFe3Ni2Sb(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -277.37710729,
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"energy_uncorrected": -249.03910729,
"band_gap": 0.1364,
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"is_magnetic": true,
"total_magnetization": 17.0000001,
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"updated_at": "2021-11-28T01:37:29.288000Z",
"spacegroup": 146
},
{
"id": "mp-766429",
"created_at": "2022-09-04T14:46:19.038312Z",
"structure_string": "Si1 H18 C2 N8 O2 F6\n1.0\n-6.633765 0.000000 0.000000\n-0.074940 -6.748739 0.000000\n1.042378 2.650764 7.640507\nSi H C N O F\n1 18 2 8 2 6\ndirect\n0.000000 0.000000 0.000000 Si\n0.872396 0.457393 0.688904 H\n0.773933 0.643240 0.074286 H\n0.874787 0.212223 0.688361 H\n0.748981 0.416215 0.084635 H\n0.827886 0.816115 0.624818 H\n0.771110 0.694157 0.395943 H\n0.701324 0.148522 0.318942 H\n0.541955 0.364231 0.738248 H\n0.450867 0.107372 0.208194 H\n0.549133 0.892628 0.791806 H\n0.458045 0.635769 0.261752 H\n0.298676 0.851478 0.681058 H\n0.228890 0.305843 0.604057 H\n0.172114 0.183885 0.375182 H\n0.251019 0.583785 0.915365 H\n0.125213 0.787777 0.311639 H\n0.226067 0.356760 0.925714 H\n0.127604 0.542607 0.311096 H\n0.524175 0.761367 0.526487 C\n0.475825 0.238633 0.473513 C\n0.814516 0.308943 0.621890 N\n0.723908 0.755583 0.516675 N\n0.603670 0.311485 0.623437 N\n0.548520 0.163622 0.320473 N\n0.451480 0.836378 0.679527 N\n0.396330 0.688515 0.376563 N\n0.276092 0.244417 0.483325 N\n0.185484 0.691057 0.378110 N\n0.726424 0.564921 0.145394 O\n0.273576 0.435079 0.854606 O\n0.951881 0.015673 0.206205 F\n0.870384 0.760746 0.913987 F\n0.776756 0.123991 0.968424 F\n0.223244 0.876009 0.031576 F\n0.129616 0.239254 0.086013 F\n0.048119 0.984327 0.793795 F\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Si",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Si",
"density": 1.593695511846722,
"density_atomic": 0.10816750961037133,
"volume": 342.06204925376557,
"volume_molar": 5.567421106108728,
"formula_full": "Si1 H18 C2 N8 O2 F6",
"formula_reduced": "SiH18C2N8(OF3)2",
"formula_anonymous": "AB2C2D6E8F18",
"energy": -213.97919161,
"energy_per_atom": -5.7832213948648645,
"energy_above_hull": null,
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"energy_uncorrected": -206.94519161,
"band_gap": 4.9958,
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"updated_at": "2021-11-28T01:37:28.473000Z",
"spacegroup": 2
},
{
"id": "mp-607785",
"created_at": "2022-09-04T14:46:24.275987Z",
"structure_string": "Rb12 Li2 Nd22 Se24 Cl32 O72\n1.0\n-8.009616 8.009616 12.578987\n8.009616 -8.009616 12.578987\n8.009616 8.009616 -12.578987\nRb Li Nd Se Cl O\n12 2 22 24 32 72\ndirect\n0.629666 0.620258 0.249924 Rb\n0.379742 0.629666 0.009407 Rb\n0.876655 0.376655 0.253309 Rb\n0.123345 0.623345 0.746691 Rb\n0.623345 0.876655 0.500000 Rb\n0.870334 0.120258 0.990593 Rb\n0.620258 0.370334 0.990593 Rb\n0.129666 0.879742 0.009407 Rb\n0.120258 0.129666 0.249924 Rb\n0.370334 0.379742 0.750076 Rb\n0.879742 0.870334 0.750076 Rb\n0.376655 0.123345 0.500000 Rb\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.996679 0.254160 0.500000 Nd\n0.254160 0.754160 0.257480 Nd\n0.250000 0.507048 0.257048 Nd\n0.250000 0.250000 0.000000 Nd\n0.007048 0.750000 0.257048 Nd\n0.500000 0.000000 0.000000 Nd\n0.503321 0.003321 0.257480 Nd\n0.000000 0.000000 0.500000 Nd\n0.245840 0.503321 0.500000 Nd\n0.750000 0.492952 0.742952 Nd\n0.992952 0.250000 0.742952 Nd\n0.250000 0.992952 0.742952 Nd\n0.745840 0.245840 0.742520 Nd\n0.750000 0.750000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.754160 0.496679 0.500000 Nd\n0.750000 0.007048 0.257048 Nd\n0.003321 0.745840 0.500000 Nd\n0.000000 0.500000 0.000000 Nd\n0.496679 0.996679 0.742520 Nd\n0.492952 0.750000 0.742952 Nd\n0.507048 0.250000 0.257048 Nd\n0.779406 0.063769 0.500000 Se\n0.010741 0.281683 0.972030 Se\n0.279406 0.779406 0.715637 Se\n0.936231 0.436231 0.715637 Se\n0.961289 0.989259 0.270943 Se\n0.809653 0.781683 0.270943 Se\n0.218317 0.489259 0.027970 Se\n0.461289 0.190347 0.972030 Se\n0.720594 0.220594 0.284363 Se\n0.038711 0.010741 0.729057 Se\n0.190347 0.218317 0.729057 Se\n0.989259 0.718317 0.027970 Se\n0.436231 0.720594 0.500000 Se\n0.510741 0.538711 0.729057 Se\n0.489259 0.461289 0.270943 Se\n0.220594 0.936231 0.500000 Se\n0.309653 0.038711 0.027970 Se\n0.690347 0.961289 0.972030 Se\n0.538711 0.809653 0.027970 Se\n0.281683 0.309653 0.270943 Se\n0.718317 0.690347 0.729057 Se\n0.781683 0.510741 0.972030 Se\n0.563769 0.279406 0.500000 Se\n0.063769 0.563769 0.284363 Se\n0.815624 0.315624 0.977786 Cl\n0.423422 0.923422 0.500000 Cl\n0.422761 0.422761 0.000000 Cl\n0.837838 0.815624 0.500000 Cl\n0.576578 0.076578 0.500000 Cl\n0.690585 0.432579 0.273489 Cl\n0.432579 0.159090 0.741993 Cl\n0.162162 0.184376 0.500000 Cl\n0.577239 0.577239 0.000000 Cl\n0.922761 0.922761 0.000000 Cl\n0.662162 0.162162 0.977786 Cl\n0.076578 0.576578 0.500000 Cl\n0.184376 0.684376 0.022214 Cl\n0.417097 0.690585 0.258007 Cl\n0.917097 0.659090 0.726511 Cl\n0.077239 0.077239 0.000000 Cl\n0.567421 0.840910 0.258007 Cl\n0.840910 0.582903 0.273489 Cl\n0.582903 0.309415 0.741993 Cl\n0.340910 0.067421 0.258007 Cl\n0.190585 0.917097 0.258007 Cl\n0.659090 0.932579 0.741993 Cl\n0.315624 0.337838 0.500000 Cl\n0.932579 0.190585 0.273489 Cl\n0.082903 0.340910 0.273489 Cl\n0.923422 0.423422 0.500000 Cl\n0.337838 0.837838 0.022214 Cl\n0.809415 0.082903 0.741993 Cl\n0.309415 0.567421 0.726511 Cl\n0.067421 0.809415 0.726511 Cl\n0.159090 0.417097 0.726511 Cl\n0.684376 0.662162 0.500000 Cl\n0.923084 0.594005 0.912765 O\n0.440992 0.063143 0.869586 O\n0.063857 0.683209 0.376229 O\n0.071405 0.693557 0.130414 O\n0.489682 0.818760 0.912765 O\n0.683209 0.306980 0.619352 O\n0.337982 0.175925 0.913055 O\n0.405995 0.318760 0.329079 O\n0.575074 0.662018 0.837943 O\n0.175925 0.262869 0.837943 O\n0.312372 0.936143 0.619352 O\n0.405292 0.625582 0.500000 O\n0.806443 0.428595 0.869586 O\n0.063143 0.193557 0.622152 O\n0.559008 0.936857 0.130414 O\n0.905995 0.576916 0.087235 O\n0.262869 0.424926 0.086945 O\n0.187628 0.806980 0.623771 O\n0.237131 0.324075 0.162057 O\n0.625582 0.125582 0.220290 O\n0.662018 0.824075 0.086945 O\n0.594005 0.681240 0.670921 O\n0.075074 0.237131 0.913055 O\n0.436143 0.812372 0.619352 O\n0.737131 0.575074 0.913055 O\n0.510318 0.181240 0.087235 O\n0.316791 0.693020 0.380648 O\n0.874418 0.094708 0.500000 O\n0.837982 0.924926 0.162057 O\n0.076916 0.405995 0.087235 O\n0.576916 0.489682 0.670921 O\n0.693557 0.563143 0.622152 O\n0.594708 0.374418 0.500000 O\n0.928595 0.306443 0.869586 O\n0.094005 0.423084 0.912765 O\n0.306443 0.436857 0.377848 O\n0.693020 0.312372 0.376229 O\n0.424926 0.337982 0.162057 O\n0.936143 0.316791 0.623771 O\n0.675925 0.837982 0.913055 O\n0.094708 0.594708 0.220290 O\n0.436857 0.059008 0.130414 O\n0.193557 0.571405 0.130414 O\n0.905292 0.405292 0.779710 O\n0.318760 0.989682 0.912765 O\n0.681240 0.010318 0.087235 O\n0.818760 0.905995 0.329079 O\n0.936857 0.806443 0.377848 O\n0.762869 0.675925 0.837943 O\n0.687628 0.063857 0.380648 O\n0.816791 0.436143 0.623771 O\n0.324075 0.162018 0.086945 O\n0.563857 0.187628 0.380648 O\n0.306980 0.687628 0.623771 O\n0.183209 0.563857 0.376229 O\n0.940992 0.071405 0.377848 O\n0.563143 0.940992 0.869586 O\n0.571405 0.440992 0.377848 O\n0.824075 0.737131 0.162057 O\n0.125582 0.905292 0.500000 O\n0.812372 0.193020 0.376229 O\n0.193020 0.816791 0.380648 O\n0.806980 0.183209 0.619352 O\n0.374418 0.874418 0.779710 O\n0.010318 0.923084 0.329079 O\n0.428595 0.559008 0.622152 O\n0.181240 0.094005 0.670921 O\n0.059008 0.928595 0.622152 O\n0.989682 0.076916 0.670921 O\n0.924926 0.762869 0.086945 O\n0.162018 0.075074 0.837943 O\n0.423084 0.510318 0.329079 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Rb",
"Li",
"Nd",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Li-Nd-O-Rb-Se",
"density": 4.318224077698107,
"density_atomic": 0.0508059758539529,
"volume": 3227.9667350831955,
"volume_molar": 11.853213443456484,
"formula_full": "Rb12 Li2 Nd22 Se24 Cl32 O72",
"formula_reduced": "Rb6LiNd11Se12(Cl4O9)4",
"formula_anonymous": "AB6C11D12E16F36",
"energy": -1010.28203955,
"energy_per_atom": -6.160256338719512,
"energy_above_hull": null,
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"energy_uncorrected": -941.17003955,
"band_gap": 3.2922,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.731000Z",
"spacegroup": 140
},
{
"id": "mp-1223658",
"created_at": "2022-09-04T14:46:20.371398Z",
"structure_string": "K1 Al3 Fe2 Si2 H2 O12\n1.0\n-2.654370 4.666967 0.466376\n-0.000295 0.051354 -10.528229\n-5.320052 -0.011263 0.978483\nK Al Fe Si H O\n1 3 2 2 2 12\ndirect\n0.989034 0.000108 0.004691 K\n0.343267 0.500487 0.826549 Al\n0.325557 0.230909 0.418571 Al\n0.657721 0.768453 0.594969 Al\n0.662285 0.499162 0.173476 Fe\n0.003018 0.500536 0.500008 Fe\n0.652637 0.229206 0.748499 Si\n0.329759 0.770321 0.248352 Si\n0.048686 0.310116 0.055409 H\n0.025994 0.691343 0.907940 H\n0.040187 0.403956 0.097096 O\n0.025880 0.597493 0.876210 O\n0.421611 0.171152 0.644394 O\n0.573161 0.181354 0.050864 O\n0.562816 0.815359 0.356342 O\n0.411899 0.830478 0.957792 O\n0.329648 0.403051 0.498194 O\n0.633033 0.391945 0.803638 O\n0.642617 0.596511 0.567597 O\n0.336190 0.607909 0.165813 O\n0.976487 0.181911 0.497667 O\n0.008511 0.818241 0.505930 O\n",
"nsites": 22,
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"elements": [
"K",
"Al",
"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Al-Fe-H-K-O-Si",
"density": 3.0577113099553506,
"density_atomic": 0.08406240005646452,
"volume": 261.71034832722654,
"volume_molar": 7.163893436250858,
"formula_full": "K1 Al3 Fe2 Si2 H2 O12",
"formula_reduced": "KAl3Fe2Si2(HO6)2",
"formula_anonymous": "AB2C2D2E3F12",
"energy": -166.34059504,
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"energy_uncorrected": -153.58459504,
"band_gap": 3.5502,
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"is_magnetic": true,
"total_magnetization": 9.7e-06,
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"updated_at": "2021-11-28T01:37:27.957000Z",
"spacegroup": 1
},
{
"id": "mp-764870",
"created_at": "2022-09-04T14:46:24.168294Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n10.470692 0.000000 0.014114\n0.000000 6.098325 0.000000\n0.019259 0.000000 14.317688\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.998155 0.500431 0.666922 Li\n0.999910 0.000585 0.000032 Li\n0.999910 0.499415 0.000032 Li\n0.999341 0.001119 0.333341 Li\n0.999341 0.498881 0.333341 Li\n0.998155 0.999569 0.666922 Li\n0.500874 0.000102 0.500577 Li\n0.500874 0.499898 0.500577 Li\n0.501277 0.001537 0.166794 Li\n0.501277 0.498463 0.166794 Li\n0.500782 0.000442 0.833235 Li\n0.500782 0.499558 0.833235 Li\n0.218341 0.750000 0.159865 Mn\n0.218559 0.750000 0.493105 Mn\n0.281791 0.250000 0.659536 Mn\n0.719744 0.750000 0.007094 Mn\n0.217835 0.750000 0.825184 Fe\n0.280429 0.250000 0.992821 Fe\n0.281485 0.250000 0.325750 Fe\n0.720019 0.750000 0.341349 Fe\n0.720047 0.750000 0.673318 Co\n0.781146 0.250000 0.839209 Co\n0.779533 0.250000 0.507353 Co\n0.780317 0.250000 0.173158 Co\n0.093183 0.250000 0.807472 P\n0.093562 0.250000 0.138249 P\n0.092664 0.250000 0.471406 P\n0.407476 0.750000 0.306263 P\n0.407907 0.750000 0.639670 P\n0.404749 0.750000 0.971837 P\n0.595373 0.250000 0.360536 P\n0.594054 0.250000 0.028222 P\n0.597376 0.250000 0.694382 P\n0.905674 0.750000 0.859357 P\n0.904349 0.750000 0.194651 P\n0.903348 0.750000 0.527543 P\n0.040872 0.750000 0.237025 O\n0.040044 0.750000 0.569558 O\n0.042243 0.750000 0.901469 O\n0.095934 0.250000 0.578794 O\n0.096751 0.250000 0.914192 O\n0.097469 0.250000 0.245982 O\n0.163978 0.049287 0.093065 O\n0.163978 0.450713 0.093065 O\n0.163439 0.049082 0.426280 O\n0.163439 0.450918 0.426280 O\n0.163897 0.046918 0.763234 O\n0.163897 0.453082 0.763234 O\n0.337861 0.548552 0.594675 O\n0.337861 0.951448 0.594675 O\n0.336454 0.547189 0.263025 O\n0.336454 0.952811 0.263025 O\n0.333837 0.547134 0.928275 O\n0.333837 0.952866 0.928275 O\n0.405621 0.750000 0.413811 O\n0.404252 0.750000 0.079187 O\n0.402973 0.750000 0.746914 O\n0.457748 0.250000 0.402004 O\n0.456297 0.250000 0.067839 O\n0.460458 0.250000 0.736474 O\n0.544294 0.750000 0.263955 O\n0.541724 0.750000 0.929615 O\n0.546031 0.750000 0.599040 O\n0.597780 0.250000 0.253396 O\n0.598353 0.250000 0.920604 O\n0.597888 0.250000 0.586605 O\n0.664467 0.049132 0.073923 O\n0.666193 0.047581 0.405284 O\n0.668026 0.046737 0.738465 O\n0.668026 0.453263 0.738465 O\n0.664467 0.450868 0.073923 O\n0.666193 0.452419 0.405284 O\n0.835153 0.545804 0.903474 O\n0.835153 0.954196 0.903474 O\n0.833136 0.546033 0.238229 O\n0.832141 0.546862 0.571895 O\n0.833136 0.953967 0.238229 O\n0.832141 0.953138 0.571895 O\n0.903342 0.750000 0.751852 O\n0.902883 0.750000 0.420362 O\n0.904878 0.750000 0.087415 O\n0.956044 0.250000 0.764998 O\n0.954923 0.250000 0.098780 O\n0.954394 0.250000 0.431344 O\n",
"nsites": 84,
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"elements": [
"Li",
"Mn",
"Fe",
"Co",
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"id": "mp-653840",
"created_at": "2022-09-04T14:46:21.180097Z",
"structure_string": "K4 Cu28 Te4 S20 Cl4 O96\n1.0\n9.947125 0.000000 0.000000\n0.000000 9.947125 0.000000\n0.000000 0.000000 20.798781\nK Cu Te S Cl O\n4 28 4 20 4 96\ndirect\n0.500000 0.500000 0.750000 K\n0.500000 0.500000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.000000 0.000000 0.250000 K\n0.766265 0.476097 0.104914 Cu\n0.000000 0.500000 0.800792 Cu\n0.476097 0.233735 0.895086 Cu\n0.250000 0.750000 0.000000 Cu\n0.523903 0.766265 0.895086 Cu\n0.000000 0.500000 0.300792 Cu\n0.500000 0.000000 0.699208 Cu\n0.233735 0.523903 0.104914 Cu\n0.750000 0.250000 0.500000 Cu\n0.476097 0.766265 0.395086 Cu\n0.250000 0.250000 0.500000 Cu\n0.023903 0.266265 0.104914 Cu\n0.266265 0.023903 0.395086 Cu\n0.233735 0.476097 0.604914 Cu\n0.750000 0.750000 0.000000 Cu\n0.733735 0.976097 0.395086 Cu\n0.250000 0.750000 0.500000 Cu\n0.523903 0.233735 0.395086 Cu\n0.023903 0.733735 0.604914 Cu\n0.750000 0.250000 0.000000 Cu\n0.266265 0.976097 0.895086 Cu\n0.500000 0.000000 0.199208 Cu\n0.750000 0.750000 0.500000 Cu\n0.250000 0.250000 0.000000 Cu\n0.976097 0.733735 0.104914 Cu\n0.976097 0.266265 0.604914 Cu\n0.766265 0.523903 0.604914 Cu\n0.733735 0.023903 0.895086 Cu\n0.000000 0.500000 0.002423 Te\n0.000000 0.500000 0.502423 Te\n0.500000 0.000000 0.997577 Te\n0.500000 0.000000 0.497577 Te\n0.817251 0.256608 0.352736 S\n0.682749 0.243392 0.647264 S\n0.243392 0.317251 0.352736 S\n0.743392 0.817251 0.647264 S\n0.756608 0.317251 0.852736 S\n0.756608 0.682749 0.352736 S\n0.256608 0.817251 0.147264 S\n0.500000 0.500000 0.000000 S\n0.243392 0.682749 0.852736 S\n0.317251 0.756608 0.647264 S\n0.500000 0.500000 0.500000 S\n0.743392 0.182749 0.147264 S\n0.182749 0.256608 0.852736 S\n0.256608 0.182749 0.647264 S\n0.000000 0.000000 0.000000 S\n0.682749 0.756608 0.147264 S\n0.000000 0.000000 0.500000 S\n0.182749 0.743392 0.352736 S\n0.817251 0.743392 0.852736 S\n0.317251 0.243392 0.147264 S\n0.500000 0.000000 0.822565 Cl\n0.500000 0.000000 0.322565 Cl\n0.000000 0.500000 0.177435 Cl\n0.000000 0.500000 0.677435 Cl\n0.853170 0.295265 0.420561 O\n0.665110 0.608223 0.156186 O\n0.334890 0.391777 0.156186 O\n0.595103 0.421011 0.040436 O\n0.413188 0.820122 0.692335 O\n0.295265 0.146830 0.579439 O\n0.176838 0.203249 0.162133 O\n0.586812 0.820122 0.192335 O\n0.676838 0.296751 0.337867 O\n0.353170 0.204735 0.079439 O\n0.165110 0.891777 0.343814 O\n0.095103 0.921011 0.959564 O\n0.834890 0.891777 0.843814 O\n0.704735 0.146830 0.079439 O\n0.176838 0.796751 0.662133 O\n0.179878 0.586812 0.807665 O\n0.704735 0.853170 0.579439 O\n0.823162 0.796751 0.162133 O\n0.859106 0.614943 0.049409 O\n0.904897 0.078989 0.959564 O\n0.359106 0.114943 0.950591 O\n0.296751 0.676838 0.162133 O\n0.140894 0.614943 0.549409 O\n0.646830 0.204735 0.579439 O\n0.614943 0.140894 0.950591 O\n0.086812 0.679878 0.307665 O\n0.404897 0.421011 0.540436 O\n0.891777 0.165110 0.156186 O\n0.320122 0.086812 0.692335 O\n0.165110 0.108223 0.843814 O\n0.391777 0.665110 0.843814 O\n0.703249 0.676838 0.662133 O\n0.795265 0.353170 0.920561 O\n0.078989 0.904897 0.540436 O\n0.334890 0.608223 0.656186 O\n0.204735 0.646830 0.920561 O\n0.820122 0.413188 0.807665 O\n0.086812 0.320122 0.807665 O\n0.796751 0.823162 0.337867 O\n0.108223 0.834890 0.156186 O\n0.820122 0.586812 0.307665 O\n0.204735 0.353170 0.420561 O\n0.885057 0.359106 0.049409 O\n0.323162 0.296751 0.837867 O\n0.796751 0.176838 0.837867 O\n0.114943 0.640894 0.049409 O\n0.679878 0.086812 0.192335 O\n0.586812 0.179878 0.692335 O\n0.295265 0.853170 0.079439 O\n0.614943 0.859106 0.450591 O\n0.795265 0.646830 0.420561 O\n0.404897 0.578989 0.040436 O\n0.359106 0.885057 0.450591 O\n0.646830 0.795265 0.079439 O\n0.108223 0.165110 0.656186 O\n0.385057 0.140894 0.450591 O\n0.679878 0.913188 0.692335 O\n0.146830 0.704735 0.420561 O\n0.179878 0.413188 0.307665 O\n0.146830 0.295265 0.920561 O\n0.608223 0.334890 0.843814 O\n0.859106 0.385057 0.549409 O\n0.114943 0.359106 0.549409 O\n0.385057 0.859106 0.950591 O\n0.640894 0.114943 0.450591 O\n0.608223 0.665110 0.343814 O\n0.140894 0.385057 0.049409 O\n0.203249 0.823162 0.837867 O\n0.904897 0.921011 0.459564 O\n0.203249 0.176838 0.337867 O\n0.323162 0.703249 0.337867 O\n0.391777 0.334890 0.343814 O\n0.578989 0.595103 0.959564 O\n0.595103 0.578989 0.540436 O\n0.834890 0.108223 0.343814 O\n0.421011 0.404897 0.959564 O\n0.823162 0.203249 0.662133 O\n0.640894 0.885057 0.950591 O\n0.913188 0.679878 0.807665 O\n0.891777 0.834890 0.656186 O\n0.578989 0.404897 0.459564 O\n0.353170 0.795265 0.579439 O\n0.421011 0.595103 0.459564 O\n0.913188 0.320122 0.307665 O\n0.676838 0.703249 0.837867 O\n0.703249 0.323162 0.162133 O\n0.921011 0.904897 0.040436 O\n0.921011 0.095103 0.540436 O\n0.413188 0.179878 0.192335 O\n0.296751 0.323162 0.662133 O\n0.853170 0.704735 0.920561 O\n0.665110 0.391777 0.656186 O\n0.320122 0.913188 0.192335 O\n0.885057 0.640894 0.549409 O\n0.095103 0.078989 0.459564 O\n0.078989 0.095103 0.040436 O\n",
"nsites": 156,
"nelements": 6,
"elements": [
"K",
"Cu",
"Te",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-K-O-S-Te",
"density": 3.844955591225368,
"density_atomic": 0.07580390266149743,
"volume": 2057.9415376094616,
"volume_molar": 7.944367702137828,
"formula_full": "K4 Cu28 Te4 S20 Cl4 O96",
"formula_reduced": "KCu7TeS5ClO24",
"formula_anonymous": "ABCD5E7F24",
"energy": -933.64331503,
"energy_per_atom": -5.984893045064103,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -865.23531503,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.2314048,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.343000Z",
"spacegroup": 130
}
]
}