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{
"id": "mp-1214021",
"created_at": "2022-09-04T14:43:18.076151Z",
"structure_string": "Ca4 Zn4 F8\n1.0\n0.000000 5.300214 5.300214\n5.300214 0.000000 5.300214\n5.300214 5.300214 0.000000\nCa Zn F\n4 4 8\ndirect\n0.625000 0.625000 0.625000 Ca\n0.625000 0.625000 0.125000 Ca\n0.125000 0.625000 0.625000 Ca\n0.625000 0.125000 0.625000 Ca\n0.125000 0.125000 0.125000 Zn\n0.125000 0.125000 0.625000 Zn\n0.625000 0.125000 0.125000 Zn\n0.125000 0.625000 0.125000 Zn\n0.842063 0.473810 0.842063 F\n0.473810 0.842063 0.842063 F\n0.407937 0.407937 0.407937 F\n0.407937 0.776190 0.407937 F\n0.407937 0.407937 0.776190 F\n0.776190 0.407937 0.407937 F\n0.842063 0.842063 0.842063 F\n0.842063 0.842063 0.473810 F\n",
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{
"id": "mp-1192305",
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"structure_string": "Dy12 Si8 Ni4\n1.0\n4.134049 0.000000 0.000000\n0.000000 11.242612 0.000000\n0.000000 0.000000 11.306275\nDy Si Ni\n12 8 4\ndirect\n0.250000 0.060153 0.881755 Dy\n0.250000 0.439847 0.381755 Dy\n0.750000 0.939847 0.118245 Dy\n0.750000 0.560153 0.618245 Dy\n0.250000 0.124672 0.557653 Dy\n0.250000 0.375328 0.057653 Dy\n0.750000 0.875328 0.442347 Dy\n0.750000 0.624672 0.942347 Dy\n0.250000 0.802893 0.714016 Dy\n0.250000 0.697107 0.214016 Dy\n0.750000 0.197107 0.285984 Dy\n0.750000 0.302893 0.785984 Dy\n0.250000 0.814133 0.974741 Si\n0.250000 0.685867 0.474741 Si\n0.750000 0.185867 0.025259 Si\n0.750000 0.314133 0.525259 Si\n0.250000 0.495023 0.803553 Si\n0.250000 0.004977 0.303553 Si\n0.750000 0.504977 0.196447 Si\n0.750000 0.995023 0.696447 Si\n0.250000 0.366712 0.629262 Ni\n0.250000 0.133288 0.129262 Ni\n0.750000 0.633288 0.370738 Ni\n0.750000 0.866712 0.870738 Ni\n",
"nsites": 24,
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"density": 7.613879488613338,
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"formula_full": "Dy12 Si8 Ni4",
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"spacegroup": 62
},
{
"id": "mp-1134064",
"created_at": "2022-09-04T14:43:18.092019Z",
"structure_string": "Be6 Fe8 Si6 Te2 O24\n1.0\n8.431859 0.018457 -0.037165\n0.018452 8.454547 -0.024665\n-0.037171 -0.024695 8.446719\nBe Fe Si Te O\n6 8 6 2 24\ndirect\n0.999089 0.750047 0.502416 Be\n0.250925 0.501696 0.001136 Be\n0.499956 0.000161 0.749563 Be\n0.498346 0.000929 0.249262 Be\n0.999446 0.250352 0.500186 Be\n0.750979 0.499302 0.997828 Be\n0.817184 0.809989 0.184313 Fe\n0.683285 0.310378 0.314259 Fe\n0.186053 0.808799 0.817424 Fe\n0.810665 0.184808 0.815666 Fe\n0.309180 0.682218 0.313152 Fe\n0.682475 0.690212 0.686671 Fe\n0.184367 0.184348 0.190878 Fe\n0.319325 0.310607 0.687403 Fe\n0.001705 0.498204 0.249815 Si\n0.500400 0.251843 0.000903 Si\n0.501542 0.751917 0.999564 Si\n0.999043 0.499548 0.749064 Si\n0.750176 0.001437 0.500605 Si\n0.249545 0.997560 0.498060 Si\n0.499236 0.499804 0.499985 Te\n0.999957 0.999331 0.000219 Te\n0.423598 0.857152 0.854268 O\n0.357626 0.359926 0.921910 O\n0.148756 0.423382 0.145767 O\n0.644937 0.643996 0.922669 O\n0.146229 0.854998 0.578037 O\n0.855991 0.146134 0.577733 O\n0.921825 0.645545 0.645723 O\n0.855099 0.421705 0.852907 O\n0.358440 0.077824 0.639823 O\n0.855381 0.857209 0.422564 O\n0.141055 0.577357 0.859550 O\n0.643987 0.923982 0.643312 O\n0.078709 0.356756 0.643282 O\n0.422584 0.147737 0.144101 O\n0.576515 0.143018 0.857774 O\n0.354116 0.922104 0.351955 O\n0.076207 0.641813 0.359641 O\n0.140211 0.140831 0.422476 O\n0.646156 0.357580 0.077034 O\n0.860515 0.577169 0.139705 O\n0.922797 0.354764 0.352714 O\n0.357303 0.647505 0.076474 O\n0.639985 0.078665 0.358903 O\n0.579099 0.859356 0.143308 O\n",
"nsites": 46,
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],
"chemical_system": "Be-Fe-O-Si-Te",
"density": 3.6086585959772766,
"density_atomic": 0.07639594114273716,
"volume": 602.1262296390094,
"volume_molar": 7.882801978639562,
"formula_full": "Be6 Fe8 Si6 Te2 O24",
"formula_reduced": "Be3Fe4Si3TeO12",
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"energy": -363.81934118,
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"updated_at": "2021-11-28T01:36:09.846000Z",
"spacegroup": 9
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{
"id": "mp-558907",
"created_at": "2022-09-04T14:43:18.093647Z",
"structure_string": "Cs2 Cu2 Bi4 S8\n1.0\n2.043114 -7.192745 0.000000\n2.043114 7.192745 0.000000\n0.000000 0.000000 14.791695\nCs Cu Bi S\n2 2 4 8\ndirect\n0.107231 0.892769 0.499451 Cs\n0.892769 0.107231 0.999451 Cs\n0.154638 0.845362 0.011778 Cu\n0.845362 0.154638 0.511778 Cu\n0.376844 0.623156 0.312431 Bi\n0.623156 0.376844 0.812431 Bi\n0.644898 0.355102 0.203574 Bi\n0.355102 0.644898 0.703574 Bi\n0.993816 0.006184 0.763932 S\n0.746162 0.253838 0.638827 S\n0.253838 0.746162 0.138827 S\n0.006184 0.993816 0.263932 S\n0.744715 0.255285 0.355878 S\n0.412135 0.587865 0.489529 S\n0.587865 0.412135 0.989529 S\n0.255285 0.744715 0.855878 S\n",
"nsites": 16,
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"elements": [
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"Cu",
"Bi",
"S"
],
"chemical_system": "Bi-Cs-Cu-S",
"density": 5.673369748525559,
"density_atomic": 0.036803132077221155,
"volume": 434.7456071518164,
"volume_molar": 16.363120256624384,
"formula_full": "Cs2 Cu2 Bi4 S8",
"formula_reduced": "CsCu(BiS2)2",
"formula_anonymous": "ABC2D4",
"energy": -71.21307449,
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"updated_at": "2021-11-28T01:36:07.474000Z",
"spacegroup": 36
},
{
"id": "mp-1180273",
"created_at": "2022-09-04T14:43:18.095643Z",
"structure_string": "Na2 Se4 O12\n1.0\n5.525404 0.000000 0.000000\n0.000000 5.857557 0.000000\n0.000000 2.870689 11.275068\nNa Se O\n2 4 12\ndirect\n0.016642 0.004130 0.505426 Na\n0.983358 0.004130 0.005426 Na\n0.312676 0.338366 0.714556 Se\n0.687324 0.338366 0.214556 Se\n0.865280 0.665183 0.778728 Se\n0.134720 0.665183 0.278728 Se\n0.240312 0.247237 0.595299 O\n0.759688 0.247237 0.095299 O\n0.130921 0.624146 0.693577 O\n0.869079 0.624146 0.193577 O\n0.219713 0.161069 0.839344 O\n0.780287 0.161069 0.339344 O\n0.744899 0.890304 0.681856 O\n0.255101 0.890304 0.181856 O\n0.705203 0.413715 0.802217 O\n0.294797 0.413715 0.302217 O\n0.955004 0.706851 0.905996 O\n0.044996 0.706851 0.405996 O\n",
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"elements": [
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"density": 2.520066457217103,
"density_atomic": 0.04932564513516943,
"volume": 364.9217349448494,
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"formula_full": "Na2 Se4 O12",
"formula_reduced": "Na(SeO3)2",
"formula_anonymous": "AB2C6",
"energy": -97.48538196,
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"updated_at": "2021-11-28T01:36:07.833000Z",
"spacegroup": 7
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{
"id": "mp-1219774",
"created_at": "2022-09-04T14:43:18.103508Z",
"structure_string": "Rb12 Sn2 As6 O1\n1.0\n5.990111 -10.375176 0.000000\n5.990111 10.375176 0.000000\n0.000000 0.000000 6.123739\nRb Sn As O\n12 2 6 1\ndirect\n0.115964 0.884036 0.271174 Rb\n0.115964 0.231928 0.271174 Rb\n0.768072 0.884036 0.271174 Rb\n0.884036 0.115964 0.728826 Rb\n0.884036 0.768072 0.728826 Rb\n0.231928 0.115964 0.728826 Rb\n0.456677 0.543323 0.249398 Rb\n0.456677 0.913354 0.249398 Rb\n0.086646 0.543323 0.249398 Rb\n0.543323 0.456677 0.750602 Rb\n0.543323 0.086646 0.750602 Rb\n0.913354 0.456677 0.750602 Rb\n0.333333 0.666667 0.751155 Sn\n0.666667 0.333333 0.248845 Sn\n0.790586 0.209414 0.248028 As\n0.790586 0.581172 0.248028 As\n0.418828 0.209414 0.248028 As\n0.209414 0.790586 0.751972 As\n0.209414 0.418828 0.751972 As\n0.581172 0.790586 0.751972 As\n0.000000 0.000000 0.500000 O\n",
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"density": 3.771005786442884,
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"formula_full": "Rb12 Sn2 As6 O1",
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{
"id": "mp-1186433",
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"structure_string": "Pm2 Ag1 Hg1\n1.0\n0.000000 3.776367 3.776367\n3.776367 0.000000 3.776367\n3.776367 3.776367 0.000000\nPm Ag Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Hg\n",
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{
"id": "mp-22528",
"created_at": "2022-09-04T14:43:18.108379Z",
"structure_string": "Th4 Cr4 B16\n1.0\n3.632463 0.000000 0.000000\n0.000000 6.040535 0.000000\n0.000000 0.000000 11.679574\nTh Cr B\n4 4 16\ndirect\n0.500000 0.123327 0.848820 Th\n0.500000 0.876673 0.151180 Th\n0.500000 0.623327 0.651180 Th\n0.500000 0.376673 0.348820 Th\n0.500000 0.122868 0.581972 Cr\n0.500000 0.877132 0.418028 Cr\n0.500000 0.622868 0.918028 Cr\n0.500000 0.377132 0.081972 Cr\n0.000000 0.276252 0.681499 B\n0.000000 0.723748 0.318501 B\n0.000000 0.776252 0.818501 B\n0.000000 0.223748 0.181499 B\n0.000000 0.389300 0.955194 B\n0.000000 0.610700 0.044806 B\n0.000000 0.889300 0.544806 B\n0.000000 0.110700 0.455194 B\n0.000000 0.142937 0.033148 B\n0.000000 0.857063 0.966852 B\n0.000000 0.642937 0.466852 B\n0.000000 0.357063 0.533148 B\n0.000000 0.024248 0.312365 B\n0.000000 0.975752 0.687635 B\n0.000000 0.524248 0.187635 B\n0.000000 0.475752 0.812365 B\n",
"nsites": 24,
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"density": 8.482473404149657,
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"volume": 256.2734449879223,
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"formula_full": "Th4 Cr4 B16",
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{
"id": "mp-1220144",
"created_at": "2022-09-04T14:43:18.115630Z",
"structure_string": "Pr3 Er1 Mn6 Fe2 Co26\n1.0\n4.224635 2.438253 4.122496\n-4.224635 2.438253 4.122496\n0.000000 -9.762180 8.250525\nPr Er Mn Fe Co\n3 1 6 2 26\ndirect\n0.657574 0.657574 0.828599 Pr\n0.343185 0.343185 0.171645 Pr\n0.341906 0.341906 0.670741 Pr\n0.660019 0.660019 0.330235 Er\n0.001535 0.001535 0.248099 Mn\n0.002768 0.002768 0.747171 Mn\n0.001886 0.495770 0.500208 Mn\n0.002341 0.494896 0.001993 Mn\n0.494896 0.002341 0.001993 Mn\n0.495770 0.001886 0.500208 Mn\n0.905794 0.905794 0.452521 Fe\n0.907044 0.907044 0.953989 Fe\n0.288072 0.713832 0.498127 Co\n0.282879 0.716217 0.001201 Co\n0.713402 0.997675 0.144630 Co\n0.716435 0.000773 0.640790 Co\n0.999017 0.286853 0.356915 Co\n0.999736 0.284224 0.858206 Co\n0.286853 0.999017 0.356915 Co\n0.284224 0.999736 0.858206 Co\n0.997675 0.713402 0.144630 Co\n0.000773 0.716435 0.640790 Co\n0.716217 0.282879 0.001201 Co\n0.713832 0.288072 0.498127 Co\n0.347110 0.347110 0.419617 Co\n0.344211 0.344211 0.920477 Co\n0.346602 0.839548 0.174152 Co\n0.344592 0.840466 0.671342 Co\n0.839548 0.346602 0.174152 Co\n0.840466 0.344592 0.671342 Co\n0.656170 0.656170 0.080296 Co\n0.655694 0.655694 0.574911 Co\n0.655889 0.155236 0.327938 Co\n0.656310 0.155399 0.828159 Co\n0.155236 0.655889 0.327938 Co\n0.155399 0.656310 0.828159 Co\n0.094183 0.094183 0.048433 Co\n0.094755 0.094755 0.545944 Co\n",
"nsites": 38,
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"formula_full": "Pr3 Er1 Mn6 Fe2 Co26",
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{
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{
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{
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"structure_string": "U2 Pb2 I12\n1.0\n3.882895 -6.725371 0.000000\n3.882895 6.725371 0.000000\n0.000000 0.000000 14.347375\nU Pb I\n2 2 12\ndirect\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.666667 0.333333 0.750000 Pb\n0.333333 0.666667 0.250000 Pb\n0.672023 0.986057 0.620185 I\n0.327977 0.013943 0.379815 I\n0.013943 0.685966 0.620185 I\n0.672023 0.685966 0.879815 I\n0.986057 0.314034 0.379815 I\n0.327977 0.314034 0.120185 I\n0.314034 0.327977 0.620185 I\n0.013943 0.327977 0.879815 I\n0.685966 0.672023 0.379815 I\n0.986057 0.672023 0.120185 I\n0.314034 0.986057 0.879815 I\n0.685966 0.013943 0.120185 I\n",
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]
}