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{
"id": "mp-1184214",
"created_at": "2022-09-04T14:45:53.738698Z",
"structure_string": "Ga3 Se1\n1.0\n4.432465 0.000000 0.000000\n0.000000 4.432465 0.000000\n0.000000 0.000000 4.432465\nGa Se\n3 1\ndirect\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Se\n",
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"formula_full": "Ga3 Se1",
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{
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"structure_string": "Mg2 Sc2 Mo2 S8\n1.0\n6.462751 0.000066 3.731218\n2.162600 6.116768 3.716866\n-0.008378 -0.023501 7.476946\nMg Sc Mo S\n2 2 2 8\ndirect\n0.872467 0.877528 0.877526 Mg\n0.127544 0.122462 0.122458 Mg\n0.500006 0.500147 0.499819 Sc\n0.000089 0.499906 0.500085 Sc\n0.499974 0.499987 0.000032 Mo\n0.499948 0.999990 0.500081 Mo\n0.730431 0.745649 0.745696 S\n0.261113 0.252908 0.724865 S\n0.261112 0.724908 0.252863 S\n0.721796 0.254293 0.254332 S\n0.738857 0.275107 0.747143 S\n0.278233 0.745614 0.745685 S\n0.269550 0.254290 0.254361 S\n0.738883 0.747207 0.275056 S\n",
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},
{
"id": "mp-861512",
"created_at": "2022-09-04T14:45:53.998206Z",
"structure_string": "Pr4 Cr4 Se12\n1.0\n3.984282 0.000000 0.000000\n0.000000 8.173562 0.000000\n0.000000 0.000000 13.796982\nPr Cr Se\n4 4 12\ndirect\n0.250000 0.903458 0.328913 Pr\n0.750000 0.596542 0.828913 Pr\n0.250000 0.403458 0.171087 Pr\n0.750000 0.096542 0.671087 Pr\n0.250000 0.661108 0.551541 Cr\n0.750000 0.838892 0.051541 Cr\n0.250000 0.161108 0.948459 Cr\n0.750000 0.338892 0.448459 Cr\n0.750000 0.986316 0.891838 Se\n0.250000 0.013684 0.108162 Se\n0.750000 0.486316 0.608162 Se\n0.250000 0.810258 0.711779 Se\n0.750000 0.689742 0.211779 Se\n0.250000 0.310258 0.788221 Se\n0.750000 0.189742 0.288221 Se\n0.250000 0.657490 0.996663 Se\n0.750000 0.842510 0.496663 Se\n0.250000 0.157490 0.503337 Se\n0.750000 0.342510 0.003337 Se\n0.250000 0.513684 0.391838 Se\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.353507564624519,
"density_atomic": 0.04451275424805624,
"volume": 449.30942463245464,
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"formula_full": "Pr4 Cr4 Se12",
"formula_reduced": "PrCrSe3",
"formula_anonymous": "ABC3",
"energy": -129.58816543999998,
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"spacegroup": 62
},
{
"id": "mp-1030284",
"created_at": "2022-09-04T14:45:54.010447Z",
"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n1.699003 -2.942759 0.000000\n1.699003 2.942759 0.000000\n0.000000 0.000000 38.697590\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.000000 0.000000 0.705981 Te\n0.333333 0.666667 0.045508 Te\n0.333333 0.666667 0.142380 Te\n0.000000 0.000000 0.609120 Te\n0.000000 0.000000 0.093911 Mo\n0.333333 0.666667 0.281783 Mo\n0.333333 0.666667 0.657580 Mo\n0.000000 0.000000 0.469638 W\n0.333333 0.666667 0.426817 Se\n0.333333 0.666667 0.512454 Se\n0.000000 0.000000 0.320595 S\n0.000000 0.000000 0.242980 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
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"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.167167068487043,
"density_atomic": 0.03101119408786809,
"volume": 386.9570441563399,
"volume_molar": 19.419248233191784,
"formula_full": "Te4 Mo3 W1 Se2 S2",
"formula_reduced": "Te4Mo3W(SeS)2",
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"energy": -82.21549835,
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"spacegroup": 156
},
{
"id": "mp-651279",
"created_at": "2022-09-04T14:45:54.117341Z",
"structure_string": "Co8 Si2 C28 O28\n1.0\n6.295085 6.843061 0.000000\n-6.295085 6.843061 0.000000\n0.000000 2.323865 12.194487\nCo Si C O\n8 2 28 28\ndirect\n0.958475 0.271166 0.837562 Co\n0.728834 0.041525 0.662438 Co\n0.693326 0.314593 0.918453 Co\n0.271166 0.958475 0.337562 Co\n0.314593 0.693326 0.418453 Co\n0.041525 0.728834 0.162438 Co\n0.306674 0.685407 0.081547 Co\n0.685407 0.306674 0.581547 Co\n0.760838 0.239162 0.750000 Si\n0.239162 0.760838 0.250000 Si\n0.506024 0.340283 0.650004 C\n0.924306 0.860654 0.224582 C\n0.226833 0.530293 0.444895 C\n0.075694 0.139346 0.775418 C\n0.834678 0.149709 0.941654 C\n0.139346 0.075694 0.275418 C\n0.052785 0.310517 0.944790 C\n0.659717 0.493976 0.849996 C\n0.947215 0.689483 0.055210 C\n0.362870 0.713047 0.549570 C\n0.469707 0.773167 0.055105 C\n0.997073 0.436981 0.750422 C\n0.530293 0.226833 0.944895 C\n0.165322 0.850291 0.058346 C\n0.860654 0.924306 0.724582 C\n0.436981 0.997073 0.250422 C\n0.340283 0.506024 0.150004 C\n0.637130 0.286953 0.450430 C\n0.002927 0.563019 0.249578 C\n0.563019 0.002927 0.749578 C\n0.493976 0.659717 0.349996 C\n0.773167 0.469707 0.555105 C\n0.310517 0.052785 0.444790 C\n0.286953 0.637130 0.950430 C\n0.850291 0.165322 0.558346 C\n0.713047 0.362870 0.049570 C\n0.149709 0.834678 0.441654 C\n0.689483 0.947215 0.555210 C\n0.159878 0.058756 0.734131 O\n0.457486 0.967939 0.803861 O\n0.337205 0.112507 0.514419 O\n0.965895 0.163256 0.505306 O\n0.112507 0.337205 0.014419 O\n0.840122 0.941244 0.265869 O\n0.822440 0.581914 0.532686 O\n0.581914 0.822440 0.032686 O\n0.836744 0.034105 0.994694 O\n0.389178 0.360517 0.693827 O\n0.058756 0.159878 0.234131 O\n0.610822 0.639483 0.306173 O\n0.418086 0.177560 0.967314 O\n0.606840 0.272616 0.365625 O\n0.272616 0.606840 0.865625 O\n0.032061 0.542514 0.696139 O\n0.393160 0.727384 0.634375 O\n0.887493 0.662795 0.985581 O\n0.360517 0.389178 0.193827 O\n0.034105 0.836744 0.494694 O\n0.662795 0.887493 0.485581 O\n0.941244 0.840122 0.765869 O\n0.727384 0.393160 0.134375 O\n0.967939 0.457486 0.303861 O\n0.542514 0.032061 0.196139 O\n0.163256 0.965895 0.005306 O\n0.177560 0.418086 0.467314 O\n0.639483 0.610822 0.806173 O\n",
"nsites": 66,
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"elements": [
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"C",
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],
"chemical_system": "C-Co-O-Si",
"density": 2.0735317886719313,
"density_atomic": 0.06282006694360594,
"volume": 1050.6197018103899,
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"formula_full": "Co8 Si2 C28 O28",
"formula_reduced": "Co4Si(CO)14",
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"spacegroup": 15
},
{
"id": "mp-770743",
"created_at": "2022-09-04T14:45:53.717086Z",
"structure_string": "Li8 Hf8 O20\n1.0\n3.896357 0.000000 0.000000\n0.000000 10.264808 0.000000\n0.000000 6.999425 10.891327\nLi Hf O\n8 8 20\ndirect\n0.260126 0.049070 0.045850 Li\n0.298709 0.925199 0.328363 Li\n0.798709 0.074801 0.171637 Li\n0.760126 0.950930 0.454150 Li\n0.239874 0.049070 0.545850 Li\n0.201291 0.925199 0.828363 Li\n0.701291 0.074801 0.671637 Li\n0.739874 0.950930 0.954150 Li\n0.678319 0.331353 0.852666 Hf\n0.868135 0.666375 0.366422 Hf\n0.178319 0.668647 0.647334 Hf\n0.631865 0.666375 0.866422 Hf\n0.368135 0.333625 0.133578 Hf\n0.821681 0.331353 0.352666 Hf\n0.131865 0.333625 0.633578 Hf\n0.321681 0.668647 0.147334 Hf\n0.746150 0.118940 0.983472 O\n0.169231 0.384044 0.787047 O\n0.347463 0.698697 0.298135 O\n0.118305 0.586032 0.535092 O\n0.618305 0.413968 0.964908 O\n0.806921 0.874378 0.336589 O\n0.669231 0.615956 0.712953 O\n0.246150 0.881060 0.516528 O\n0.306921 0.125622 0.163411 O\n0.152537 0.698697 0.798135 O\n0.847463 0.301303 0.201865 O\n0.693079 0.874378 0.836589 O\n0.753850 0.118940 0.483472 O\n0.330769 0.384044 0.287047 O\n0.193079 0.125622 0.663411 O\n0.381695 0.586032 0.035092 O\n0.881695 0.413968 0.464908 O\n0.652537 0.301303 0.701865 O\n0.830769 0.615956 0.212953 O\n0.253850 0.881060 0.016528 O\n",
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"formula_full": "Li8 Hf8 O20",
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"spacegroup": 14
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{
"id": "mp-771073",
"created_at": "2022-09-04T14:45:53.731020Z",
"structure_string": "Li4 Mn3 Co3 Cu2 O16\n1.0\n2.868969 4.972155 0.000000\n-2.868969 4.972155 0.000000\n0.000000 0.024767 9.549548\nLi Mn Co Cu O\n4 3 3 2 16\ndirect\n0.664916 0.664916 0.899718 Li\n0.004441 0.004441 0.998062 Li\n0.005382 0.005382 0.493826 Li\n0.331706 0.331706 0.394330 Li\n0.830803 0.830803 0.214185 Mn\n0.661718 0.169484 0.715525 Mn\n0.169484 0.661718 0.715525 Mn\n0.830609 0.338182 0.213321 Co\n0.338182 0.830609 0.213321 Co\n0.168784 0.168784 0.712232 Co\n0.666883 0.666883 0.483415 Cu\n0.332382 0.332382 0.996681 Cu\n0.843616 0.323860 0.607415 O\n0.516277 0.516277 0.324988 O\n0.667119 0.667119 0.108587 O\n0.999894 0.999894 0.308665 O\n0.001517 0.001517 0.811360 O\n0.323860 0.843616 0.607415 O\n0.961418 0.515185 0.333521 O\n0.515185 0.961418 0.333521 O\n0.159093 0.159093 0.107897 O\n0.841854 0.841854 0.605146 O\n0.475932 0.036145 0.831356 O\n0.036145 0.475932 0.831356 O\n0.334018 0.334018 0.608072 O\n0.680750 0.160034 0.102770 O\n0.482241 0.482241 0.833226 O\n0.160034 0.680750 0.102770 O\n",
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"volume": 272.44781293898785,
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"formula_full": "Li4 Mn3 Co3 Cu2 O16",
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{
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"structure_string": "Fe8 Ni4 P4\n1.0\n-4.477138 4.477138 2.191596\n4.477138 -4.477138 2.191596\n4.477138 4.477138 -2.191596\nFe Ni P\n8 4 4\ndirect\n0.151758 0.337498 0.028606 Fe\n0.049466 0.379135 0.392920 Fe\n0.876847 0.848242 0.185740 Fe\n0.662502 0.691108 0.814260 Fe\n0.986215 0.656546 0.607080 Fe\n0.308892 0.123153 0.971394 Fe\n0.343454 0.950534 0.329669 Fe\n0.620865 0.013785 0.670331 Fe\n0.468583 0.421270 0.390747 Ni\n0.922164 0.531417 0.952688 Ni\n0.578730 0.969476 0.047312 Ni\n0.030524 0.077836 0.609253 Ni\n0.466976 0.221032 0.661642 P\n0.778968 0.440610 0.245944 P\n0.559390 0.805334 0.338358 P\n0.194666 0.533024 0.754056 P\n",
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"volume": 175.72010429600542,
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"formula_full": "Fe8 Ni4 P4",
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{
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"structure_string": "Ni6 Ge2 B1\n1.0\n3.101056 -5.371186 0.000000\n3.101056 5.371186 0.000000\n0.000000 0.000000 2.956286\nNi Ge B\n6 2 1\ndirect\n0.764828 0.764828 0.000000 Ni\n0.235172 0.000000 0.000000 Ni\n0.000000 0.235172 0.000000 Ni\n0.380492 0.380492 0.500000 Ni\n0.619508 0.000000 0.500000 Ni\n0.000000 0.619508 0.500000 Ni\n0.666667 0.333333 0.000000 Ge\n0.333333 0.666667 0.000000 Ge\n0.000000 0.000000 0.500000 B\n",
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{
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{
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{
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}
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}