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{
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{
"id": "mp-14100",
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"structure_string": "Cd2 Rh4 O8\n1.0\n0.000000 4.463421 4.463421\n4.463421 0.000000 4.463421\n4.463421 4.463421 0.000000\nCd Rh O\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Cd\n0.625000 0.625000 0.125000 Rh\n0.625000 0.125000 0.625000 Rh\n0.125000 0.625000 0.625000 Rh\n0.625000 0.625000 0.625000 Rh\n0.856536 0.856536 0.430393 O\n0.856536 0.430393 0.856536 O\n0.430393 0.856536 0.856536 O\n0.856536 0.856536 0.856536 O\n0.393464 0.393464 0.819607 O\n0.393464 0.819607 0.393464 O\n0.819607 0.393464 0.393464 O\n0.393464 0.393464 0.393464 O\n",
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{
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{
"id": "mp-1229009",
"created_at": "2022-09-04T14:40:12.291942Z",
"structure_string": "As4 H10 C2 O12\n1.0\n6.332590 3.884599 0.000000\n-6.332590 3.884599 0.000000\n0.000000 0.051718 7.521247\nAs H C O\n4 10 2 12\ndirect\n0.765106 0.008523 0.043609 As\n0.504911 0.267739 0.964677 As\n0.267739 0.504911 0.464677 As\n0.008523 0.765106 0.543609 As\n0.080198 0.235982 0.949592 H\n0.730923 0.588165 0.044794 H\n0.588165 0.730923 0.544794 H\n0.235982 0.080198 0.449592 H\n0.818002 0.931636 0.335697 H\n0.437588 0.304406 0.664463 H\n0.304406 0.437588 0.164463 H\n0.931636 0.818002 0.835697 H\n0.380478 0.897933 0.084839 H\n0.897933 0.380478 0.584839 H\n0.515166 0.023333 0.028704 C\n0.023333 0.515166 0.528704 C\n0.754921 0.791468 0.963747 O\n0.288342 0.269836 0.031398 O\n0.269836 0.288342 0.531398 O\n0.791468 0.754921 0.463747 O\n0.835793 0.057998 0.265731 O\n0.556157 0.307918 0.737431 O\n0.307918 0.556157 0.237431 O\n0.057998 0.835793 0.765731 O\n0.937398 0.215346 0.922350 O\n0.716441 0.447533 0.072569 O\n0.447533 0.716441 0.572569 O\n0.215346 0.937398 0.422350 O\n",
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"formula_full": "As4 H10 C2 O12",
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"spacegroup": 9
},
{
"id": "mp-580931",
"created_at": "2022-09-04T14:40:12.295169Z",
"structure_string": "Mg4 Zn20\n1.0\n2.521138 9.536974 0.000000\n-2.521138 9.536974 0.000000\n0.000000 3.438240 8.157461\nMg Zn\n4 20\ndirect\n0.280905 0.280905 0.373635 Mg\n0.719095 0.719095 0.626365 Mg\n0.466487 0.466487 0.202128 Mg\n0.533513 0.533513 0.797872 Mg\n0.500000 0.500000 0.500000 Zn\n0.035336 0.035336 0.295405 Zn\n0.210797 0.210797 0.125468 Zn\n0.123145 0.123145 0.711899 Zn\n0.876855 0.876855 0.288101 Zn\n0.122989 0.616147 0.038203 Zn\n0.119103 0.624895 0.540264 Zn\n0.964664 0.964664 0.704595 Zn\n0.746764 0.746764 0.235520 Zn\n0.375105 0.880897 0.459736 Zn\n0.624895 0.119103 0.540264 Zn\n0.880897 0.375105 0.459736 Zn\n0.383853 0.877011 0.961797 Zn\n0.789203 0.789203 0.874532 Zn\n0.616147 0.122989 0.038203 Zn\n0.877011 0.383853 0.961797 Zn\n0.000000 0.000000 0.000000 Zn\n0.387987 0.387987 0.778971 Zn\n0.612013 0.612013 0.221029 Zn\n0.253236 0.253236 0.764480 Zn\n",
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{
"id": "mp-1280637",
"created_at": "2022-09-04T14:40:12.296913Z",
"structure_string": "Li8 Mg2 Ni6 O16\n1.0\n-2.902799 5.027898 -0.000174\n-2.922491 -1.687499 4.801672\n5.738771 3.313188 4.716055\nLi Mg Ni O\n8 2 6 16\ndirect\n0.250003 0.250011 0.250011 Li\n0.750007 0.749952 0.750029 Li\n0.250012 0.749989 0.749995 Li\n0.750005 0.249987 0.250046 Li\n0.000249 0.999897 0.500045 Li\n0.499766 0.500097 0.000001 Li\n0.999771 0.499955 0.000069 Li\n0.500228 0.000026 0.500001 Li\n0.249998 0.250032 0.750011 Mg\n0.749972 0.750036 0.250007 Mg\n0.749847 0.250133 0.749966 Ni\n0.000357 0.499815 0.499915 Ni\n0.499630 0.000184 0.999991 Ni\n0.249987 0.749993 0.250097 Ni\n0.999672 0.999782 0.999973 Ni\n0.500338 0.500133 0.500041 Ni\n0.249466 0.740851 0.015693 O\n0.750512 0.240770 0.515710 O\n0.250528 0.759178 0.484282 O\n0.749539 0.259192 0.984314 O\n0.249381 0.213382 0.998785 O\n0.750622 0.713327 0.498794 O\n0.250602 0.286597 0.501199 O\n0.749371 0.786662 0.001182 O\n0.015860 0.520061 0.260763 O\n0.515657 0.020231 0.760808 O\n0.484166 0.980016 0.239174 O\n0.984380 0.479744 0.739156 O\n0.015663 0.979777 0.239160 O\n0.515904 0.479928 0.739224 O\n0.484331 0.520269 0.260799 O\n0.984177 0.019993 0.760757 O\n",
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"volume": 277.1265045802786,
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"formula_full": "Li8 Mg2 Ni6 O16",
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{
"id": "mp-1043309",
"created_at": "2022-09-04T14:40:12.305780Z",
"structure_string": "Mg4 Ge8 W4 O24\n1.0\n8.518014 0.000000 0.000000\n0.000000 5.579077 0.000000\n0.000000 2.275014 12.121931\nMg Ge W O\n4 8 4 24\ndirect\n0.418517 0.538412 0.235664 Mg\n0.918517 0.961588 0.764336 Mg\n0.581483 0.461588 0.764336 Mg\n0.081483 0.038412 0.235664 Mg\n0.370186 0.152212 0.082685 Ge\n0.870186 0.347788 0.917315 Ge\n0.629814 0.847788 0.917315 Ge\n0.129814 0.652212 0.082685 Ge\n0.340794 0.787536 0.462264 Ge\n0.840794 0.712464 0.537736 Ge\n0.659206 0.212464 0.537736 Ge\n0.159206 0.287536 0.462264 Ge\n0.662098 0.014871 0.292392 W\n0.162098 0.485129 0.707608 W\n0.337902 0.985129 0.707608 W\n0.837902 0.514871 0.292392 W\n0.288214 0.531515 0.396066 O\n0.788214 0.968485 0.603934 O\n0.711786 0.468485 0.603934 O\n0.211786 0.031515 0.396066 O\n0.288267 0.842745 0.160193 O\n0.788267 0.657255 0.839807 O\n0.711733 0.157255 0.839807 O\n0.211733 0.342745 0.160193 O\n0.967083 0.337672 0.422288 O\n0.467083 0.162328 0.577712 O\n0.032917 0.662328 0.577712 O\n0.532917 0.837672 0.422288 O\n0.998828 0.717239 0.198786 O\n0.498828 0.782761 0.801214 O\n0.001172 0.282761 0.801214 O\n0.501172 0.217239 0.198786 O\n0.357517 0.303939 0.772313 O\n0.857517 0.196061 0.227687 O\n0.642483 0.696061 0.227687 O\n0.142483 0.803939 0.772313 O\n0.336506 0.702284 0.606722 O\n0.836506 0.797716 0.393278 O\n0.663494 0.297716 0.393278 O\n0.163494 0.202284 0.606722 O\n",
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{
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"structure_string": "Mn4 N4 Cl12\n1.0\n6.947821 0.000000 0.000000\n0.000000 7.300399 0.000000\n0.000000 0.000000 8.620924\nMn N Cl\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.434041 0.416769 0.250000 N\n0.934041 0.083231 0.250000 N\n0.565959 0.583231 0.750000 N\n0.065959 0.916769 0.750000 N\n0.948341 0.618651 0.250000 Cl\n0.448341 0.881349 0.250000 Cl\n0.051659 0.381349 0.750000 Cl\n0.551659 0.118651 0.750000 Cl\n0.175121 0.826038 0.917059 Cl\n0.675121 0.673962 0.582941 Cl\n0.824879 0.173962 0.417059 Cl\n0.324879 0.326038 0.082941 Cl\n0.824879 0.173962 0.082941 Cl\n0.324879 0.326038 0.417059 Cl\n0.175121 0.826038 0.582941 Cl\n0.675121 0.673962 0.917059 Cl\n",
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{
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"structure_string": "Nd4 W6 O24\n1.0\n5.888122 3.977133 0.000000\n-5.888122 3.977133 0.000000\n0.000000 3.906821 11.033555\nNd W O\n4 6 24\ndirect\n0.540521 0.787141 0.405808 Nd\n0.212859 0.459479 0.094192 Nd\n0.459479 0.212859 0.594192 Nd\n0.787141 0.540521 0.905808 Nd\n0.960547 0.752408 0.547032 W\n0.247592 0.039453 0.952968 W\n0.752408 0.960547 0.047032 W\n0.039453 0.247592 0.452968 W\n0.365864 0.634136 0.750000 W\n0.634136 0.365864 0.250000 W\n0.897177 0.972192 0.427973 O\n0.027808 0.102823 0.072027 O\n0.102823 0.027808 0.572027 O\n0.972192 0.897177 0.927973 O\n0.161681 0.731255 0.440433 O\n0.268745 0.838319 0.059567 O\n0.838319 0.268745 0.559567 O\n0.731255 0.161681 0.940433 O\n0.043707 0.390132 0.304360 O\n0.609868 0.956293 0.195640 O\n0.419224 0.838928 0.609650 O\n0.161072 0.580776 0.890350 O\n0.580776 0.161072 0.390350 O\n0.838928 0.419224 0.109650 O\n0.688779 0.586059 0.539122 O\n0.413941 0.311221 0.960878 O\n0.311221 0.413941 0.460878 O\n0.586059 0.688779 0.039122 O\n0.294100 0.383201 0.717730 O\n0.616799 0.705900 0.782270 O\n0.705900 0.616799 0.282270 O\n0.383201 0.294100 0.217730 O\n0.390132 0.043707 0.804360 O\n0.956293 0.609868 0.695640 O\n",
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{
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"structure_string": "K4 N4 O12\n1.0\n5.499059 0.000000 0.000000\n0.000000 6.599088 0.000000\n0.000000 0.000000 9.297090\nK N O\n4 4 12\ndirect\n0.250000 0.254580 0.583167 K\n0.750000 0.745420 0.416833 K\n0.250000 0.754580 0.916833 K\n0.750000 0.245420 0.083167 K\n0.250000 0.413701 0.245283 N\n0.750000 0.586299 0.754717 N\n0.250000 0.913701 0.254717 N\n0.750000 0.086299 0.745283 N\n0.049891 0.913380 0.186334 O\n0.549891 0.086620 0.813666 O\n0.450109 0.413380 0.313666 O\n0.950109 0.586620 0.686334 O\n0.750000 0.089893 0.608736 O\n0.250000 0.910107 0.391264 O\n0.750000 0.589893 0.891264 O\n0.250000 0.410107 0.108736 O\n0.950109 0.086620 0.813666 O\n0.450109 0.913380 0.186334 O\n0.549891 0.586620 0.686334 O\n0.049891 0.413380 0.313666 O\n",
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{
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"structure_string": "Sm4 Co14\n1.0\n-2.494674 -4.320903 0.000000\n-4.989349 0.000000 0.000000\n-2.494674 -1.440301 -12.085266\nSm Co\n4 14\ndirect\n0.948747 0.948747 0.153758 Sm\n0.051253 0.051253 0.846242 Sm\n0.851944 0.851944 0.444167 Sm\n0.148056 0.148056 0.555833 Sm\n0.500000 0.500000 0.500000 Co\n0.721436 0.721436 0.835692 Co\n0.278564 0.278564 0.164308 Co\n0.611901 0.611901 0.164297 Co\n0.388099 0.388099 0.835703 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.392330 0.392330 0.325336 Co\n0.890004 0.392330 0.325336 Co\n0.392330 0.890004 0.325336 Co\n0.607670 0.607670 0.674664 Co\n0.109996 0.607670 0.674664 Co\n0.607670 0.109996 0.674664 Co\n",
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"elements": [
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],
"chemical_system": "Co-Sm",
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"density_atomic": 0.06908724759116028,
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"formula_full": "Sm4 Co14",
"formula_reduced": "Sm2Co7",
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"updated_at": "2021-11-28T01:34:49.193000Z",
"spacegroup": 166
},
{
"id": "mp-1041517",
"created_at": "2022-09-04T14:40:12.229533Z",
"structure_string": "Ca2 Sb4 O8\n1.0\n-3.237348 3.724983 4.684998\n3.237348 -3.724983 4.684998\n3.237348 3.724983 -4.684998\nCa Sb O\n2 4 8\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.107608 0.857608 0.250000 Sb\n0.892392 0.142392 0.750000 Sb\n0.500000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.751694 0.249659 0.997965 O\n0.719105 0.250024 0.469081 O\n0.751694 0.753728 0.502035 O\n0.280943 0.250024 0.030919 O\n0.719057 0.749976 0.969081 O\n0.280895 0.749976 0.530919 O\n0.248306 0.246272 0.497965 O\n0.248306 0.750341 0.002035 O\n",
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"volume": 225.98680533514403,
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"formula_full": "Ca2 Sb4 O8",
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},
{
"id": "mp-776456",
"created_at": "2022-09-04T14:40:12.269330Z",
"structure_string": "Ti12 O18\n1.0\n13.332337 0.000000 -0.024060\n0.000000 3.003691 0.000000\n-1.180191 0.000000 7.572241\nTi O\n12 18\ndirect\n0.018684 0.250000 0.193315 Ti\n0.117477 0.250000 0.542818 Ti\n0.219492 0.750000 0.159086 Ti\n0.275166 0.750000 0.820204 Ti\n0.399028 0.250000 0.489258 Ti\n0.435827 0.250000 0.134082 Ti\n0.564173 0.750000 0.865918 Ti\n0.600972 0.750000 0.510742 Ti\n0.724834 0.250000 0.179796 Ti\n0.780508 0.250000 0.840914 Ti\n0.882523 0.750000 0.457182 Ti\n0.981316 0.750000 0.806685 Ti\n0.033163 0.750000 0.385151 O\n0.125119 0.750000 0.730201 O\n0.075914 0.750000 0.050034 O\n0.175843 0.250000 0.310064 O\n0.284574 0.250000 0.639729 O\n0.266042 0.250000 0.007727 O\n0.421937 0.750000 0.946924 O\n0.367316 0.750000 0.285477 O\n0.471729 0.750000 0.631955 O\n0.528271 0.250000 0.368045 O\n0.632684 0.250000 0.714523 O\n0.578063 0.250000 0.053076 O\n0.733958 0.750000 0.992273 O\n0.715426 0.750000 0.360271 O\n0.824157 0.750000 0.689936 O\n0.924086 0.250000 0.949966 O\n0.874881 0.250000 0.269799 O\n0.966837 0.250000 0.614849 O\n",
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"elements": [
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],
"chemical_system": "O-Ti",
"density": 4.7237904805432125,
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"volume": 303.15434295161833,
"volume_molar": 6.0854604175331986,
"formula_full": "Ti12 O18",
"formula_reduced": "Ti2O3",
"formula_anonymous": "A2B3",
"energy": -280.81064066,
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"updated_at": "2021-11-28T01:34:46.005000Z",
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}
]
}