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{
"id": "mp-1182326",
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"structure_string": "Ca2 B5 Cl1 O10\n1.0\n6.267075 0.000000 0.000000\n-3.004906 -5.818411 0.000000\n-3.102909 0.361983 -5.756798\nCa B Cl O\n2 5 1 10\ndirect\n0.990142 0.951854 0.000455 Ca\n0.671219 0.549287 0.479806 Ca\n0.345981 0.871973 0.482656 B\n0.690864 0.089302 0.332290 B\n0.100543 0.034362 0.552779 B\n0.495384 0.016130 0.886639 B\n0.126379 0.423117 0.435152 B\n0.150216 0.494687 0.937649 Cl\n0.905341 0.570979 0.878711 O\n0.320408 0.642509 0.452141 O\n0.550332 0.959077 0.729709 O\n0.084244 0.853058 0.433429 O\n0.430331 0.028114 0.315434 O\n0.680563 0.033759 0.114184 O\n0.861960 0.351261 0.385855 O\n0.831700 0.971810 0.517984 O\n0.268141 0.048186 0.812631 O\n0.225854 0.262334 0.468995 O\n",
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"spacegroup": 1
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{
"id": "mp-1194667",
"created_at": "2022-09-04T14:48:22.473917Z",
"structure_string": "Ca42 Zn8 Sb36\n1.0\n8.370420 8.753315 0.000000\n-8.370420 8.753315 0.000000\n0.000000 0.559195 17.160385\nCa Zn Sb\n42 8 36\ndirect\n0.927856 0.239891 0.648888 Ca\n0.239891 0.927856 0.648888 Ca\n0.072144 0.760109 0.351112 Ca\n0.760109 0.072144 0.351112 Ca\n0.923084 0.248145 0.854113 Ca\n0.248145 0.923084 0.854113 Ca\n0.076916 0.751855 0.145887 Ca\n0.751855 0.076916 0.145887 Ca\n0.991548 0.231341 0.422974 Ca\n0.231341 0.991548 0.422974 Ca\n0.008452 0.768659 0.577026 Ca\n0.768659 0.008452 0.577026 Ca\n0.744967 0.491024 0.943002 Ca\n0.491024 0.744967 0.943002 Ca\n0.255033 0.508976 0.056998 Ca\n0.508976 0.255033 0.056998 Ca\n0.820116 0.495432 0.564316 Ca\n0.495432 0.820116 0.564316 Ca\n0.179884 0.504568 0.435684 Ca\n0.504568 0.179884 0.435684 Ca\n0.925932 0.581516 0.756933 Ca\n0.581516 0.925932 0.756933 Ca\n0.074068 0.418484 0.243067 Ca\n0.418484 0.074068 0.243067 Ca\n0.996175 0.729620 0.942085 Ca\n0.729620 0.996175 0.942085 Ca\n0.003825 0.270380 0.057915 Ca\n0.270380 0.003825 0.057915 Ca\n0.258287 0.597288 0.843142 Ca\n0.597288 0.258287 0.843142 Ca\n0.741713 0.402712 0.156858 Ca\n0.402712 0.741713 0.156858 Ca\n0.321831 0.570643 0.617816 Ca\n0.570643 0.321831 0.617816 Ca\n0.678169 0.429357 0.382184 Ca\n0.429357 0.678169 0.382184 Ca\n0.253059 0.253059 0.581678 Ca\n0.746941 0.746941 0.418322 Ca\n0.264311 0.264311 0.905760 Ca\n0.735689 0.735689 0.094240 Ca\n0.591840 0.591840 0.745831 Ca\n0.408160 0.408160 0.254169 Ca\n0.144617 0.385212 0.752267 Zn\n0.385212 0.144617 0.752267 Zn\n0.855383 0.614788 0.247733 Zn\n0.614788 0.855383 0.247733 Zn\n0.999330 0.999330 0.202594 Zn\n0.000670 0.000670 0.797406 Zn\n0.154367 0.154367 0.242970 Zn\n0.845633 0.845633 0.757030 Zn\n0.050300 0.050300 0.565138 Sb\n0.949700 0.949700 0.434862 Sb\n0.061770 0.061770 0.942535 Sb\n0.938230 0.938230 0.057465 Sb\n0.424207 0.424207 0.463807 Sb\n0.575793 0.575793 0.536193 Sb\n0.463212 0.463212 0.923135 Sb\n0.536788 0.536788 0.076865 Sb\n0.761017 0.396753 0.743869 Sb\n0.396753 0.761017 0.743869 Sb\n0.238983 0.603247 0.256131 Sb\n0.603247 0.238983 0.256131 Sb\n0.059333 0.454356 0.901210 Sb\n0.454356 0.059333 0.901210 Sb\n0.940667 0.545644 0.098790 Sb\n0.545644 0.940667 0.098790 Sb\n0.073248 0.465201 0.610437 Sb\n0.465201 0.073248 0.610437 Sb\n0.926752 0.534799 0.389563 Sb\n0.534799 0.926752 0.389563 Sb\n0.071654 0.788463 0.759591 Sb\n0.788463 0.071654 0.759591 Sb\n0.928346 0.211537 0.240409 Sb\n0.211537 0.928346 0.240409 Sb\n0.153557 0.153557 0.746935 Sb\n0.846443 0.846443 0.253065 Sb\n0.248198 0.248198 0.372701 Sb\n0.751802 0.751802 0.627299 Sb\n0.379124 0.379124 0.741143 Sb\n0.620876 0.620876 0.258857 Sb\n0.739923 0.739923 0.883775 Sb\n0.260077 0.260077 0.116225 Sb\n0.754927 0.245073 0.500000 Sb\n0.245073 0.754927 0.500000 Sb\n0.755599 0.244401 0.000000 Sb\n0.244401 0.755599 0.000000 Sb\n",
"nsites": 86,
"nelements": 3,
"elements": [
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"Zn",
"Sb"
],
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"density": 4.3516265595159815,
"density_atomic": 0.03419964680760002,
"volume": 2514.6458524504014,
"volume_molar": 17.608780563961055,
"formula_full": "Ca42 Zn8 Sb36",
"formula_reduced": "Ca21(Zn2Sb9)2",
"formula_anonymous": "A4B18C21",
"energy": -329.73004598999995,
"energy_per_atom": -3.8340703022093017,
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"updated_at": "2021-11-28T01:39:40.696000Z",
"spacegroup": 12
},
{
"id": "mp-771713",
"created_at": "2022-09-04T14:48:24.432625Z",
"structure_string": "Cr4 W6 O24\n1.0\n8.541263 -4.570205 0.000000\n8.541263 4.570205 0.000000\n6.095867 0.000000 7.528635\nCr W O\n4 6 24\ndirect\n0.140512 0.140512 0.140512 Cr\n0.353220 0.353220 0.353220 Cr\n0.646780 0.646780 0.646780 Cr\n0.859488 0.859488 0.859488 Cr\n0.968675 0.250282 0.534512 W\n0.465488 0.031325 0.749718 W\n0.749718 0.465488 0.031325 W\n0.250282 0.534512 0.968675 W\n0.534512 0.968675 0.250282 W\n0.031325 0.749718 0.465488 W\n0.006280 0.196874 0.362216 O\n0.884389 0.093449 0.746783 O\n0.906551 0.253217 0.115611 O\n0.637784 0.993720 0.803126 O\n0.809901 0.474434 0.518770 O\n0.510584 0.181540 0.223039 O\n0.481230 0.190099 0.525566 O\n0.776961 0.489416 0.818460 O\n0.803126 0.637784 0.993720 O\n0.253217 0.115611 0.906551 O\n0.818460 0.776961 0.489416 O\n0.525566 0.481230 0.190099 O\n0.474434 0.518770 0.809901 O\n0.181540 0.223039 0.510584 O\n0.746783 0.884389 0.093449 O\n0.196874 0.362216 0.006280 O\n0.223039 0.510584 0.181540 O\n0.518770 0.809901 0.474434 O\n0.489416 0.818460 0.776961 O\n0.190099 0.525566 0.481230 O\n0.362216 0.006280 0.196874 O\n0.093449 0.746783 0.884389 O\n0.115611 0.906551 0.253217 O\n0.993720 0.803126 0.637784 O\n",
"nsites": 34,
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"elements": [
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"W",
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],
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"density": 4.788696889192373,
"density_atomic": 0.05784620910462591,
"volume": 587.7653959744279,
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"formula_full": "Cr4 W6 O24",
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"formula_anonymous": "A2B3C12",
"energy": -308.89663736,
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"updated_at": "2021-11-28T01:39:38.452000Z",
"spacegroup": 148
},
{
"id": "mp-8755",
"created_at": "2022-09-04T14:48:24.437784Z",
"structure_string": "K4 Na4 Te4\n1.0\n5.151146 0.000000 0.000000\n0.000000 8.646825 0.000000\n0.000000 0.000000 9.389340\nK Na Te\n4 4 4\ndirect\n0.750000 0.485222 0.315432 K\n0.250000 0.014778 0.815432 K\n0.750000 0.985222 0.184568 K\n0.250000 0.514778 0.684568 K\n0.250000 0.644816 0.072726 Na\n0.250000 0.144816 0.427274 Na\n0.750000 0.355184 0.927274 Na\n0.750000 0.855184 0.572726 Na\n0.250000 0.776953 0.391785 Te\n0.250000 0.276953 0.108215 Te\n0.750000 0.723047 0.891785 Te\n0.750000 0.223047 0.608215 Te\n",
"nsites": 12,
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"elements": [
"K",
"Na",
"Te"
],
"chemical_system": "K-Na-Te",
"density": 3.012683509989368,
"density_atomic": 0.028693640413371295,
"volume": 418.21113762922795,
"volume_molar": 20.98771948502453,
"formula_full": "K4 Na4 Te4",
"formula_reduced": "KNaTe",
"formula_anonymous": "ABC",
"energy": -36.02121858,
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"updated_at": "2021-11-28T01:39:30.341000Z",
"spacegroup": 62
},
{
"id": "mp-781880",
"created_at": "2022-09-04T14:48:22.680061Z",
"structure_string": "Ba18 La10 Cl66\n1.0\n11.586429 0.000000 0.000000\n-3.658770 11.029086 0.000000\n-3.666569 -5.359694 21.323567\nBa La Cl\n18 10 66\ndirect\n0.927667 0.254501 0.930605 Ba\n0.320714 0.092576 0.967430 Ba\n0.471060 0.020976 0.194387 Ba\n0.870425 0.268576 0.338918 Ba\n0.250684 0.122738 0.375765 Ba\n0.677178 0.400204 0.538139 Ba\n0.072348 0.241983 0.564060 Ba\n0.756238 0.361645 0.122461 Ba\n0.134158 0.226768 0.160712 Ba\n0.865842 0.773232 0.839288 Ba\n0.243762 0.638355 0.877539 Ba\n0.927652 0.758017 0.435940 Ba\n0.322822 0.599796 0.461861 Ba\n0.749316 0.877262 0.624235 Ba\n0.129575 0.731424 0.661082 Ba\n0.528940 0.979024 0.805613 Ba\n0.679286 0.907424 0.032570 Ba\n0.072333 0.745499 0.069395 Ba\n0.382167 0.044478 0.586444 La\n0.181137 0.144000 0.766041 La\n0.855278 0.350556 0.732681 La\n0.624420 0.458053 0.925199 La\n0.461923 0.535060 0.687745 La\n0.538077 0.464940 0.312255 La\n0.375580 0.541947 0.074801 La\n0.144722 0.649444 0.267319 La\n0.818863 0.856000 0.233959 La\n0.617833 0.955522 0.413556 La\n0.773975 0.141841 0.783308 Cl\n0.951835 0.156355 0.675891 Cl\n0.621638 0.212310 0.919817 Cl\n0.742111 0.044760 0.194579 Cl\n0.162529 0.017879 0.637531 Cl\n0.064569 0.077464 0.873289 Cl\n0.653551 0.184466 0.628075 Cl\n0.438602 0.180415 0.737955 Cl\n0.808244 0.220544 0.473614 Cl\n0.581304 0.114991 0.339642 Cl\n0.479587 0.117728 0.475414 Cl\n0.162280 0.037474 0.488994 Cl\n0.357693 0.298896 0.879031 Cl\n0.886087 0.185761 0.061133 Cl\n0.817457 0.453854 0.854566 Cl\n0.551500 0.105154 0.073634 Cl\n0.942959 0.428664 0.626616 Cl\n0.240857 0.035330 0.093621 Cl\n0.397389 0.301748 0.590786 Cl\n0.981629 0.384148 0.226499 Cl\n0.353049 0.213398 0.263758 Cl\n0.655984 0.315728 0.242085 Cl\n0.031409 0.114619 0.274766 Cl\n0.251676 0.358827 0.711256 Cl\n0.703249 0.499040 0.693537 Cl\n0.073687 0.352153 0.821394 Cl\n0.750899 0.466862 0.404679 Cl\n0.567965 0.559933 0.821021 Cl\n0.451883 0.394197 0.422424 Cl\n0.797820 0.712558 0.968430 Cl\n0.473919 0.610586 0.966077 Cl\n0.126215 0.316823 0.436928 Cl\n0.151242 0.528745 0.984585 Cl\n0.848758 0.471255 0.015415 Cl\n0.873785 0.683177 0.563072 Cl\n0.526081 0.389414 0.033923 Cl\n0.202180 0.287442 0.031570 Cl\n0.548117 0.605803 0.577576 Cl\n0.432035 0.440067 0.178979 Cl\n0.249101 0.533138 0.595321 Cl\n0.926313 0.647847 0.178606 Cl\n0.296751 0.500960 0.306463 Cl\n0.748324 0.641173 0.288744 Cl\n0.968591 0.885381 0.725234 Cl\n0.344016 0.684272 0.757915 Cl\n0.646951 0.786602 0.736242 Cl\n0.018371 0.615852 0.773501 Cl\n0.602611 0.698252 0.409214 Cl\n0.759143 0.964670 0.906379 Cl\n0.057041 0.571336 0.373384 Cl\n0.448500 0.894846 0.926366 Cl\n0.182543 0.546146 0.145434 Cl\n0.113913 0.814239 0.938867 Cl\n0.642307 0.701104 0.120969 Cl\n0.837720 0.962526 0.511006 Cl\n0.520413 0.882272 0.524586 Cl\n0.418696 0.885009 0.660358 Cl\n0.191756 0.779456 0.526386 Cl\n0.561398 0.819585 0.262045 Cl\n0.346449 0.815534 0.371925 Cl\n0.935431 0.922536 0.126711 Cl\n0.837471 0.982121 0.362469 Cl\n0.257889 0.955240 0.805421 Cl\n0.378362 0.787690 0.080183 Cl\n0.048165 0.843645 0.324109 Cl\n0.226025 0.858159 0.216692 Cl\n",
"nsites": 94,
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"elements": [
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],
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"density": 3.778770783880588,
"density_atomic": 0.03449680475332864,
"volume": 2724.8900491553445,
"volume_molar": 17.457097267592346,
"formula_full": "Ba18 La10 Cl66",
"formula_reduced": "Ba9La5Cl33",
"formula_anonymous": "A5B9C33",
"energy": -479.93500302000007,
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"updated_at": "2021-11-28T01:39:36.136000Z",
"spacegroup": 2
},
{
"id": "mp-1035470",
"created_at": "2022-09-04T14:48:22.681533Z",
"structure_string": "Rb1 Li1 Mg14 O15\n1.0\n8.400227 0.000000 0.000000\n0.000000 8.832773 0.000000\n0.000000 0.000000 4.379258\nRb Li Mg O\n1 1 14 15\ndirect\n0.409097 0.500000 0.000000 Rb\n0.994985 0.000000 0.000000 Li\n0.977232 0.500000 0.000000 Mg\n0.512189 0.000000 0.000000 Mg\n0.002921 0.246228 0.500000 Mg\n0.002921 0.753772 0.500000 Mg\n0.507758 0.244490 0.500000 Mg\n0.507758 0.755510 0.500000 Mg\n0.250691 0.000000 0.500000 Mg\n0.243854 0.500000 0.500000 Mg\n0.763221 0.000000 0.500000 Mg\n0.740401 0.500000 0.500000 Mg\n0.249883 0.215792 0.000000 Mg\n0.249883 0.784208 0.000000 Mg\n0.748646 0.250210 -0.000000 Mg\n0.748646 0.749790 -0.000000 Mg\n0.253412 0.000000 0.000000 O\n0.756975 0.000000 0.000000 O\n0.749110 0.500000 0.000000 O\n0.255720 0.262505 0.500000 O\n0.255720 0.737495 0.500000 O\n0.756036 0.250076 0.500000 O\n0.756036 0.749924 0.500000 O\n0.009822 0.000000 0.500000 O\n0.009654 0.500000 0.500000 O\n0.500500 0.000000 0.500000 O\n0.503040 0.500000 0.500000 O\n0.017787 0.273463 0.000000 O\n0.017787 0.726537 0.000000 O\n0.499156 0.227853 0.000000 O\n0.499156 0.772147 0.000000 O\n",
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"spacegroup": 25
},
{
"id": "mp-1221220",
"created_at": "2022-09-04T14:48:22.778229Z",
"structure_string": "Na4 Al1 Fe3 O8\n1.0\n5.439110 0.000000 0.000000\n0.009055 5.756093 0.000000\n0.003099 0.001245 7.116095\nNa Al Fe O\n4 1 3 8\ndirect\n0.511772 0.920267 0.374411 Na\n0.008728 0.081850 0.620543 Na\n0.009827 0.583720 0.883884 Na\n0.512374 0.410423 0.121521 Na\n0.021068 0.065174 0.126032 Al\n0.021233 0.567105 0.367948 Fe\n0.521373 0.435536 0.626549 Fe\n0.521010 0.935966 0.878654 Fe\n0.940967 0.885782 0.322447 O\n0.440687 0.114569 0.659960 O\n0.439163 0.615414 0.842978 O\n0.941290 0.363110 0.165591 O\n0.368300 0.546776 0.404382 O\n0.868241 0.463930 0.593392 O\n0.865061 0.966385 0.920724 O\n0.344907 0.043992 0.090983 O\n",
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