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{
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{
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{
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"structure_string": "Nb2 Tc1 Ru1\n1.0\n0.000000 3.191496 3.191496\n3.191496 0.000000 3.191496\n3.191496 3.191496 0.000000\nNb Tc Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Ru\n",
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{
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"created_at": "2022-09-04T14:43:04.119393Z",
"structure_string": "Ti2 Se4 O12\n1.0\n8.446635 0.000000 0.000000\n0.000000 4.875991 0.000000\n0.000000 2.587891 6.513892\nTi Se O\n2 4 12\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.640155 0.140330 0.179472 Se\n0.140155 0.859670 0.320528 Se\n0.359845 0.859670 0.820528 Se\n0.859845 0.140330 0.679472 Se\n0.153163 0.167700 0.096249 O\n0.653163 0.832300 0.403751 O\n0.846837 0.832300 0.903751 O\n0.346837 0.167700 0.596249 O\n0.051315 0.600249 0.244048 O\n0.551315 0.399751 0.255952 O\n0.661907 0.243978 0.670286 O\n0.161907 0.756022 0.829714 O\n0.338093 0.756022 0.329714 O\n0.838093 0.243978 0.170286 O\n0.448685 0.600249 0.744048 O\n0.948685 0.399751 0.755952 O\n",
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{
"id": "mp-1190398",
"created_at": "2022-09-04T14:43:04.217882Z",
"structure_string": "Mn4 V4 Ga4 Co4\n1.0\n5.759982 0.000000 0.000000\n0.000000 5.759982 0.000000\n0.000000 0.000000 5.759982\nMn V Ga Co\n4 4 4 4\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.256609 0.256609 0.256609 V\n0.743391 0.743391 0.256609 V\n0.256609 0.743391 0.743391 V\n0.743391 0.256609 0.743391 V\n0.752385 0.752385 0.752385 Ga\n0.247615 0.247615 0.752385 Ga\n0.247615 0.752385 0.247615 Ga\n0.752385 0.247615 0.247615 Ga\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n",
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"formula_full": "Mn4 V4 Ga4 Co4",
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"spacegroup": 215
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{
"id": "mp-1246698",
"created_at": "2022-09-04T14:43:04.253704Z",
"structure_string": "Mg2 V1 Ga3 S8\n1.0\n6.330568 0.034569 3.659062\n2.121474 6.019029 3.695993\n-0.012323 0.036364 7.339504\nMg V Ga S\n2 1 3 8\ndirect\n0.875176 0.874855 0.874920 Mg\n0.124826 0.125144 0.125085 Mg\n0.500009 0.000015 0.499971 V\n0.500002 0.500016 0.499981 Ga\n0.500009 0.499991 0.999999 Ga\n0.999998 0.499992 0.500021 Ga\n0.736245 0.744543 0.736614 S\n0.265386 0.255872 0.715745 S\n0.260047 0.717519 0.260162 S\n0.715702 0.255104 0.265630 S\n0.739942 0.282474 0.739838 S\n0.284295 0.744890 0.734375 S\n0.263746 0.255451 0.263399 S\n0.734622 0.744129 0.284261 S\n",
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{
"id": "mp-628643",
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"structure_string": "Cu4 As4 Pb4 S12\n1.0\n7.704157 0.000000 0.000000\n0.000000 8.169134 0.000000\n0.000000 0.000000 8.907440\nCu As Pb S\n4 4 4 12\ndirect\n0.738536 0.777186 0.430267 Cu\n0.238536 0.222814 0.930267 Cu\n0.761464 0.222814 0.930267 Cu\n0.261464 0.777186 0.430267 Cu\n0.500000 0.433580 0.580076 As\n0.000000 0.002466 0.658559 As\n0.500000 0.997534 0.158559 As\n0.000000 0.566420 0.080076 As\n0.500000 0.577601 0.003216 Pb\n0.000000 0.422399 0.503216 Pb\n0.000000 0.056509 0.193080 Pb\n0.500000 0.943491 0.693080 Pb\n0.500000 0.751349 0.281766 S\n0.224570 0.054046 0.494991 S\n0.724570 0.945954 0.994991 S\n0.775430 0.054046 0.494991 S\n0.772931 0.393358 0.138992 S\n0.227069 0.393358 0.138992 S\n0.272931 0.606642 0.638992 S\n0.275430 0.945954 0.994991 S\n0.000000 0.248651 0.781766 S\n0.500000 0.279863 0.799959 S\n0.000000 0.720137 0.299959 S\n0.727069 0.606642 0.638992 S\n",
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{
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{
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{
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"structure_string": "Ca20 Si3 Ge9 O44\n1.0\n5.433568 4.396333 -0.649591\n5.421916 -4.396727 -11.696706\n-5.446247 4.397164 -10.397875\nCa Si Ge O\n20 3 9 44\ndirect\n0.017994 0.132189 0.114239 Ca\n0.015795 0.632314 0.616450 Ca\n0.984135 0.867635 0.883590 Ca\n0.985152 0.368955 0.383738 Ca\n0.295649 0.852069 0.147821 Ca\n0.295471 0.352410 0.647868 Ca\n0.704286 0.647865 0.352125 Ca\n0.704507 0.147783 0.852398 Ca\n0.681806 0.411365 0.088200 Ca\n0.681989 0.907608 0.592241 Ca\n0.316825 0.591609 0.908550 Ca\n0.321570 0.089962 0.409228 Ca\n0.917854 0.392042 0.849925 Ca\n0.917757 0.891562 0.349519 Ca\n0.541861 0.579996 0.662051 Ca\n0.542307 0.079362 0.161665 Ca\n0.081934 0.608177 0.149655 Ca\n0.083313 0.107941 0.651716 Ca\n0.456556 0.421652 0.337930 Ca\n0.458183 0.919692 0.838193 Ca\n0.189550 0.325921 0.136575 Si\n0.189278 0.825934 0.636477 Si\n0.810625 0.674095 0.863588 Si\n0.811299 0.173625 0.362185 Ge\n0.436259 0.352437 0.915951 Ge\n0.436485 0.852283 0.415988 Ge\n0.563397 0.647674 0.084105 Ge\n0.560103 0.146906 0.587011 Ge\n0.208037 0.112467 0.904536 Ge\n0.207733 0.612695 0.404853 Ge\n0.792210 0.887247 0.094999 Ge\n0.792175 0.387490 0.595367 Ge\n0.344815 0.384937 0.039839 O\n0.344991 0.884783 0.540070 O\n0.655062 0.615171 0.959933 O\n0.645431 0.109973 0.464952 O\n0.632979 0.331554 0.698646 O\n0.632992 0.831587 0.198487 O\n0.366968 0.668310 0.301520 O\n0.367036 0.168471 0.801285 O\n0.281850 0.689909 0.706818 O\n0.282313 0.189868 0.207058 O\n0.983045 0.339103 0.057618 O\n0.982874 0.839728 0.557181 O\n0.714703 0.319313 0.288757 O\n0.718058 0.809952 0.793422 O\n0.016960 0.660581 0.942596 O\n0.030067 0.161599 0.446737 O\n0.232172 0.398508 0.809946 O\n0.232523 0.898340 0.309935 O\n0.588275 0.220462 0.987824 O\n0.588569 0.720325 0.488130 O\n0.767622 0.601848 0.189911 O\n0.767603 0.101812 0.690361 O\n0.411515 0.779646 0.011996 O\n0.411987 0.279856 0.512413 O\n0.836509 0.613103 0.776627 O\n0.836908 0.107120 0.270221 O\n0.163499 0.387071 0.223278 O\n0.163280 0.886646 0.723618 O\n0.144333 0.509876 0.364636 O\n0.144840 0.009199 0.865182 O\n0.855192 0.490595 0.635523 O\n0.855615 0.990192 0.134526 O\n0.578936 0.455234 0.875878 O\n0.579266 0.954788 0.375974 O\n0.419978 0.545513 0.123319 O\n0.418639 0.043866 0.627365 O\n0.299098 0.546990 0.559651 O\n0.299414 0.046860 0.059316 O\n0.987582 0.202942 0.903327 O\n0.987258 0.702687 0.403889 O\n0.700857 0.453320 0.440635 O\n0.700795 0.952968 0.940198 O\n0.012768 0.796972 0.096154 O\n0.012726 0.297458 0.596510 O\n",
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"elements": [
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],
"chemical_system": "Ca-Ge-O-Si",
"density": 3.5284623156759993,
"density_atomic": 0.07198039179696358,
"volume": 1055.843099803827,
"volume_molar": 8.366362851964967,
"formula_full": "Ca20 Si3 Ge9 O44",
"formula_reduced": "Ca20Si3Ge9O44",
"formula_anonymous": "A3B9C20D44",
"energy": -547.0491964099999,
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"energy_uncorrected": -516.82119641,
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"updated_at": "2021-11-28T01:36:01.354000Z",
"spacegroup": 1
},
{
"id": "mp-1041815",
"created_at": "2022-09-04T14:43:04.398151Z",
"structure_string": "Zn4 Sn8 O16\n1.0\n6.999255 0.000000 0.000000\n0.000000 6.223120 0.000000\n0.000000 5.269753 11.200591\nZn Sn O\n4 8 16\ndirect\n0.051977 0.500000 0.750000 Zn\n0.948023 0.500000 0.250000 Zn\n0.759826 0.000000 0.250000 Zn\n0.240174 0.000000 0.750000 Zn\n0.597176 0.302719 0.447450 Sn\n0.597176 0.697281 0.052550 Sn\n0.402824 0.697281 0.552550 Sn\n0.402824 0.302719 0.947450 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.114248 0.336956 0.397722 O\n0.114248 0.663044 0.102278 O\n0.885752 0.663044 0.602278 O\n0.885752 0.336956 0.897722 O\n0.833829 0.187235 0.574911 O\n0.833829 0.812765 0.925089 O\n0.166171 0.812765 0.425089 O\n0.166171 0.187235 0.074911 O\n0.232968 0.903909 0.621344 O\n0.232968 0.096091 0.878656 O\n0.787165 0.613899 0.362825 O\n0.787165 0.386101 0.137175 O\n0.767032 0.096091 0.378656 O\n0.767032 0.903909 0.121344 O\n0.212835 0.386101 0.637175 O\n0.212835 0.613899 0.862825 O\n",
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"formula_full": "Zn4 Sn8 O16",
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},
{
"id": "mp-1192593",
"created_at": "2022-09-04T14:43:02.688356Z",
"structure_string": "Sm6 Mg23 C1\n1.0\n0.000000 7.141856 7.141856\n7.141856 0.000000 7.141856\n7.141856 7.141856 0.000000\nSm Mg C\n6 23 1\ndirect\n0.816986 0.816986 0.183014 Sm\n0.183014 0.816986 0.183014 Sm\n0.816986 0.183014 0.183014 Sm\n0.183014 0.183014 0.816986 Sm\n0.816986 0.183014 0.816986 Sm\n0.183014 0.816986 0.816986 Sm\n0.829898 0.829898 0.510306 Mg\n0.829898 0.510306 0.829898 Mg\n0.510306 0.829898 0.829898 Mg\n0.829898 0.829898 0.829898 Mg\n0.170102 0.170102 0.489694 Mg\n0.170102 0.489694 0.170102 Mg\n0.489694 0.170102 0.170102 Mg\n0.170102 0.170102 0.170102 Mg\n0.620257 0.620257 0.139229 Mg\n0.620257 0.139229 0.620257 Mg\n0.139229 0.620257 0.620257 Mg\n0.620257 0.620257 0.620257 Mg\n0.379743 0.379743 0.860771 Mg\n0.379743 0.860771 0.379743 Mg\n0.860771 0.379743 0.379743 Mg\n0.379743 0.379743 0.379743 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 C\n",
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],
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}
]
}