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{
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{
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},
{
"id": "mp-1027687",
"created_at": "2022-09-04T14:46:58.934478Z",
"structure_string": "Mo4 Se4 S4\n1.0\n1.628136 -2.820014 0.000000\n1.628136 2.820014 0.000000\n0.000000 0.000000 36.451870\nMo Se S\n4 4 4\ndirect\n0.000000 0.000000 0.093933 Mo\n0.000000 0.000000 0.469611 Mo\n0.333333 0.666667 0.281797 Mo\n0.333333 0.666667 0.657561 Mo\n0.000000 0.000000 0.704135 Se\n0.333333 0.666667 0.423095 Se\n0.333333 0.666667 0.516191 Se\n0.000000 0.000000 0.611007 Se\n0.000000 0.000000 0.324136 S\n0.333333 0.666667 0.051547 S\n0.333333 0.666667 0.136293 S\n0.000000 0.000000 0.239440 S\n",
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{
"id": "mp-976828",
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"structure_string": "Mg1 Pb3\n1.0\n1.773205 -3.071281 0.000000\n1.773205 3.071281 0.000000\n0.000000 0.000000 10.964788\nMg Pb\n1 3\ndirect\n0.333333 0.666667 0.500000 Mg\n0.666667 0.333333 0.731589 Pb\n0.333333 0.666667 0.000000 Pb\n0.666667 0.333333 0.268411 Pb\n",
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{
"id": "mp-1233025",
"created_at": "2022-09-04T14:46:58.938394Z",
"structure_string": "K1 Mg1 Ni2 H3 Se2 O10\n1.0\n4.668534 2.984777 -1.886261\n4.656968 -2.959110 -1.854128\n-0.598177 0.022141 -9.350966\nK Mg Ni H Se O\n1 1 2 3 2 10\ndirect\n0.468088 0.473421 0.519780 K\n0.025998 0.025423 0.123136 Mg\n0.030404 0.559992 0.953226 Ni\n0.559343 0.033632 0.953918 Ni\n0.803255 0.798464 0.667424 H\n0.274270 0.287224 0.188400 H\n0.622644 0.620584 0.853808 H\n0.834571 0.830724 0.396446 Se\n0.076864 0.077223 0.755588 Se\n0.885531 0.875326 0.565271 O\n0.194090 0.192384 0.587989 O\n0.153036 0.714025 0.301299 O\n0.722461 0.151297 0.304896 O\n0.742087 0.226621 0.781984 O\n0.225333 0.741228 0.781630 O\n0.721285 0.722083 0.842040 O\n0.240600 0.244925 0.104320 O\n0.855185 0.858853 0.059917 O\n0.162718 0.164336 0.889925 O\n",
"nsites": 19,
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"elements": [
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"density": 3.134389635247945,
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"formula_full": "K1 Mg1 Ni2 H3 Se2 O10",
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{
"id": "mp-1215246",
"created_at": "2022-09-04T14:46:58.939058Z",
"structure_string": "Zr4 Ti4 Rh4\n1.0\n-2.522196 -4.655237 0.000000\n-2.770040 4.798394 0.000000\n0.000000 0.000000 -8.555935\nZr Ti Rh\n4 4 4\ndirect\n0.656936 0.328478 0.566173 Zr\n0.329043 0.664512 0.451448 Zr\n0.329043 0.664512 0.048552 Zr\n0.656936 0.328478 0.933827 Zr\n0.688826 0.844387 0.750000 Ti\n0.826230 0.652135 0.250000 Ti\n0.826141 0.174052 0.250000 Ti\n0.331149 0.165543 0.250000 Ti\n0.988410 0.994233 0.491726 Rh\n0.988410 0.994233 0.008274 Rh\n0.189440 0.350080 0.750000 Rh\n0.189436 0.839355 0.750000 Rh\n",
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"volume": 213.87854963835,
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"formula_full": "Zr4 Ti4 Rh4",
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{
"id": "mp-1219781",
"created_at": "2022-09-04T14:46:58.939956Z",
"structure_string": "Rb4 Mo2 O4 F8\n1.0\n7.267907 3.050626 0.000000\n-7.267907 3.050626 0.000000\n0.000000 0.133319 7.250921\nRb Mo O F\n4 2 4 8\ndirect\n0.555898 0.444102 0.250000 Rb\n0.444102 0.555898 0.750000 Rb\n0.232786 0.767214 0.250000 Rb\n0.767214 0.232786 0.750000 Rb\n0.889996 0.110004 0.250000 Mo\n0.110004 0.889996 0.750000 Mo\n0.099100 0.331708 0.074120 O\n0.331708 0.099100 0.574120 O\n0.900900 0.668292 0.925880 O\n0.668292 0.900900 0.425880 O\n0.752506 0.247494 0.250000 F\n0.247494 0.752506 0.750000 F\n0.023761 0.976239 0.250000 F\n0.976239 0.023761 0.750000 F\n0.344768 0.114859 0.940133 F\n0.114859 0.344768 0.440133 F\n0.655232 0.885141 0.059867 F\n0.885141 0.655232 0.559867 F\n",
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"formula_full": "Rb4 Mo2 O4 F8",
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{
"id": "mp-1368737",
"created_at": "2022-09-04T14:46:58.941180Z",
"structure_string": "Zn4 Sn2 Ir2 O12\n1.0\n5.341936 0.000000 0.000000\n0.000000 5.337631 0.000000\n0.000000 5.342344 7.816344\nZn Sn Ir O\n4 2 2 12\ndirect\n0.971248 0.260691 0.749850 Zn\n0.471248 0.739309 0.750150 Zn\n0.528752 0.260691 0.249850 Zn\n0.028752 0.739309 0.250150 Zn\n0.500000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.405188 0.621780 0.256661 O\n0.167160 0.892480 0.931234 O\n0.175843 0.269099 0.567492 O\n0.675843 0.730901 0.932508 O\n0.667160 0.107520 0.568766 O\n0.905188 0.378220 0.243339 O\n0.094812 0.621780 0.756661 O\n0.332840 0.892480 0.431234 O\n0.324157 0.269099 0.067492 O\n0.832840 0.107520 0.068766 O\n0.824157 0.730901 0.432508 O\n0.594812 0.378220 0.743339 O\n",
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"formula_full": "Zn4 Sn2 Ir2 O12",
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{
"id": "mp-23709",
"created_at": "2022-09-04T14:46:58.941849Z",
"structure_string": "Mg1 Al2 H8\n1.0\n2.616364 -4.531676 0.000000\n2.616364 4.531676 0.000000\n0.000000 0.000000 6.042504\nMg Al H\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.705759 Al\n0.666667 0.333333 0.294241 Al\n0.832443 0.167557 0.189923 H\n0.832443 0.664885 0.189923 H\n0.335115 0.167557 0.189923 H\n0.333333 0.666667 0.440432 H\n0.666667 0.333333 0.559568 H\n0.167557 0.832443 0.810077 H\n0.167557 0.335115 0.810077 H\n0.664885 0.832443 0.810077 H\n",
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{
"id": "mp-1211034",
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"structure_string": "Mg4 Si8 O22\n1.0\n8.884599 6.947037 0.000000\n-8.884599 6.947037 0.000000\n0.000000 1.062019 5.236199\nMg Si O\n4 8 22\ndirect\n0.154607 0.845393 0.500000 Mg\n0.845393 0.154607 0.500000 Mg\n0.102871 0.897129 0.000000 Mg\n0.897129 0.102871 0.000000 Mg\n0.297272 0.122679 0.599135 Si\n0.702728 0.877321 0.400865 Si\n0.877321 0.702728 0.400865 Si\n0.122679 0.297272 0.599135 Si\n0.377696 0.044076 0.097588 Si\n0.622304 0.955924 0.902412 Si\n0.955924 0.622304 0.902412 Si\n0.044076 0.377696 0.097588 Si\n0.259896 0.922159 0.170112 O\n0.740104 0.077841 0.829888 O\n0.077841 0.740104 0.829888 O\n0.922159 0.259896 0.170112 O\n0.396103 0.114590 0.349650 O\n0.603897 0.885410 0.650350 O\n0.885410 0.603897 0.650350 O\n0.114590 0.396103 0.349650 O\n0.637194 0.857994 0.144421 O\n0.362806 0.142006 0.855579 O\n0.142006 0.362806 0.855579 O\n0.857994 0.637194 0.144421 O\n0.241255 0.241255 0.529219 O\n0.758745 0.758745 0.470781 O\n0.060469 0.060469 0.096934 O\n0.939531 0.939531 0.903066 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.191630 0.992295 0.663805 O\n0.808370 0.007705 0.336195 O\n0.007705 0.808370 0.336195 O\n0.992295 0.191630 0.663805 O\n",
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{
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"structure_string": "K8 C8 S16 N8 O32 F16\n1.0\n10.768501 0.000000 0.000000\n0.000000 11.142450 0.000000\n0.000000 0.000000 11.529567\nK C S N O F\n8 8 16 8 32 16\ndirect\n0.762945 0.957379 0.284789 K\n0.262945 0.042621 0.715211 K\n0.263760 0.013345 0.287326 K\n0.262945 0.457379 0.215211 K\n0.263760 0.486655 0.787326 K\n0.763760 0.513345 0.212674 K\n0.763760 0.986655 0.712674 K\n0.762945 0.542621 0.784789 K\n0.537746 0.286766 0.486847 C\n0.948500 0.198406 0.005996 C\n0.448500 0.801594 0.994004 C\n0.037746 0.713234 0.513153 C\n0.948500 0.301594 0.505996 C\n0.037746 0.786766 0.013153 C\n0.537746 0.213234 0.986847 C\n0.448500 0.698406 0.494004 C\n0.500143 0.711641 0.338055 S\n0.566925 0.292222 0.648914 S\n0.000143 0.288359 0.661945 S\n0.066925 0.707778 0.351086 S\n0.121077 0.189777 0.977293 S\n0.521973 0.119975 0.514990 S\n0.066925 0.792222 0.851086 S\n0.021973 0.880025 0.485010 S\n0.621077 0.689777 0.522707 S\n0.000143 0.211641 0.161945 S\n0.121077 0.310223 0.477293 S\n0.621077 0.810223 0.022707 S\n0.521973 0.380025 0.014990 S\n0.021973 0.619975 0.985010 S\n0.566925 0.207778 0.148914 S\n0.500143 0.788359 0.838055 S\n0.141881 0.221179 0.113475 N\n0.641881 0.778821 0.886525 N\n0.141881 0.278821 0.613475 N\n0.641881 0.721179 0.386525 N\n0.036102 0.649733 0.848288 N\n0.536102 0.149733 0.651712 N\n0.036102 0.850267 0.348288 N\n0.536102 0.350267 0.151712 N\n0.459829 0.822528 0.283319 O\n0.399324 0.073569 0.487761 O\n0.627693 0.055606 0.467473 O\n0.154597 0.067430 0.945842 O\n0.696037 0.318783 0.674647 O\n0.654597 0.567430 0.554158 O\n0.475392 0.899915 0.776810 O\n0.975392 0.399915 0.723190 O\n0.667008 0.782757 0.599655 O\n0.399324 0.426431 0.987761 O\n0.959829 0.177472 0.716681 O\n0.899324 0.926431 0.512239 O\n0.167008 0.217243 0.400345 O\n0.167008 0.282757 0.900345 O\n0.196037 0.681217 0.325353 O\n0.899324 0.573569 0.012239 O\n0.654597 0.932570 0.054158 O\n0.974534 0.862809 0.789773 O\n0.959829 0.322528 0.216681 O\n0.127693 0.944394 0.532527 O\n0.127693 0.555606 0.032527 O\n0.974534 0.637191 0.289773 O\n0.459829 0.677472 0.783319 O\n0.696037 0.181217 0.174647 O\n0.475392 0.600085 0.276810 O\n0.667008 0.717243 0.099655 O\n0.975392 0.100085 0.223190 O\n0.196037 0.818783 0.825353 O\n0.627693 0.444394 0.967473 O\n0.474534 0.362809 0.710227 O\n0.154597 0.432570 0.445842 O\n0.474534 0.137191 0.210227 O\n0.433031 0.342143 0.452043 F\n0.933031 0.657857 0.547957 F\n0.933031 0.842143 0.047957 F\n0.132456 0.680926 0.582421 F\n0.391187 0.796839 0.535141 F\n0.882860 0.099791 0.978069 F\n0.632456 0.319074 0.417579 F\n0.391187 0.703161 0.035141 F\n0.882860 0.400209 0.478069 F\n0.382860 0.900209 0.021931 F\n0.891187 0.296839 0.964859 F\n0.632456 0.180926 0.917579 F\n0.433031 0.157857 0.952043 F\n0.891187 0.203161 0.464859 F\n0.382860 0.599791 0.521931 F\n0.132456 0.819074 0.082421 F\n",
"nsites": 88,
"nelements": 6,
"elements": [
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],
"chemical_system": "C-F-K-N-O-S",
"density": 2.2205129020291707,
"density_atomic": 0.06361122045410289,
"volume": 1383.4037355641406,
"volume_molar": 9.467104572133037,
"formula_full": "K8 C8 S16 N8 O32 F16",
"formula_reduced": "KCS2N(O2F)2",
"formula_anonymous": "ABCD2E2F4",
"energy": -528.86268796,
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"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -496.59868796,
"band_gap": 4.5063,
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"is_magnetic": false,
"total_magnetization": 5.83e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.183000Z",
"spacegroup": 33
},
{
"id": "mp-1224177",
"created_at": "2022-09-04T14:46:58.959588Z",
"structure_string": "Ho2 Fe17 C2\n1.0\n4.295123 4.823495 0.000000\n-4.295123 4.823495 0.000000\n0.000000 0.971486 6.407433\nHo Fe C\n2 17 2\ndirect\n0.346063 0.346063 0.338005 Ho\n0.653937 0.653937 0.661995 Ho\n0.096802 0.096802 0.096667 Fe\n0.903198 0.903198 0.903333 Fe\n0.654872 0.654872 0.144962 Fe\n0.656544 0.147390 0.657813 Fe\n0.147390 0.656544 0.657813 Fe\n0.345128 0.345128 0.855038 Fe\n0.343456 0.852610 0.342187 Fe\n0.852610 0.343456 0.342187 Fe\n0.714431 0.285569 0.000000 Fe\n0.284403 0.000849 0.715532 Fe\n0.999151 0.715597 0.284468 Fe\n0.715597 0.999151 0.284468 Fe\n0.000849 0.284403 0.715532 Fe\n0.285569 0.714431 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n",
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"elements": [
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],
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"formula_full": "Ho2 Fe17 C2",
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"updated_at": "2021-11-28T01:37:50.551000Z",
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}
]
}