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{
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{
"id": "mp-1217735",
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"structure_string": "Tb5 Sn18 Rh6\n1.0\n0.000000 7.012974 7.012974\n7.012974 0.000000 7.012974\n7.012974 7.012974 0.000000\nTb Sn Rh\n5 18 6\ndirect\n0.869718 0.869718 0.390847 Tb\n0.869718 0.390847 0.869718 Tb\n0.390847 0.869718 0.869718 Tb\n0.869718 0.869718 0.869718 Tb\n0.500000 0.500000 0.500000 Tb\n0.088018 0.088018 0.735947 Sn\n0.088018 0.735947 0.088018 Sn\n0.735947 0.088018 0.088018 Sn\n0.088018 0.088018 0.088018 Sn\n0.250000 0.250000 0.250000 Sn\n0.491759 0.857914 0.158567 Sn\n0.491759 0.491759 0.158567 Sn\n0.857914 0.491759 0.158567 Sn\n0.491759 0.158567 0.857914 Sn\n0.857914 0.158567 0.491759 Sn\n0.491759 0.158567 0.491759 Sn\n0.158567 0.491759 0.491759 Sn\n0.158567 0.857914 0.491759 Sn\n0.158567 0.491759 0.857914 Sn\n0.857914 0.491759 0.491759 Sn\n0.491759 0.491759 0.857914 Sn\n0.491759 0.857914 0.491759 Sn\n0.750000 0.750000 0.750000 Sn\n0.753584 0.753584 0.246416 Rh\n0.246416 0.753584 0.246416 Rh\n0.753584 0.246416 0.246416 Rh\n0.246416 0.246416 0.753584 Rh\n0.753584 0.246416 0.753584 Rh\n0.246416 0.753584 0.753584 Rh\n",
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},
{
"id": "mp-1220270",
"created_at": "2022-09-04T14:42:44.766480Z",
"structure_string": "Nd2 Tm1\n1.0\n8.976872 -1.804103 0.000000\n8.976872 1.804103 0.000000\n8.614297 0.000000 3.103692\nNd Tm\n2 1\ndirect\n0.774613 0.774613 0.774613 Nd\n0.225387 0.225387 0.225387 Nd\n0.000000 0.000000 0.000000 Tm\n",
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"formula_full": "Nd2 Tm1",
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"updated_at": "2021-11-28T01:35:48.543000Z",
"spacegroup": 166
},
{
"id": "mp-1030162",
"created_at": "2022-09-04T14:42:42.759180Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n1.671786 -2.895618 0.000000\n1.671786 2.895618 0.000000\n0.000000 0.000000 38.085470\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333333 0.666667 0.331852 Te\n0.333333 0.666667 0.231746 Te\n0.333333 0.666667 0.093878 Mo\n0.333333 0.666667 0.469688 Mo\n0.666667 0.333333 0.281782 W\n0.666667 0.333333 0.657537 W\n0.666667 0.333333 0.050182 Se\n0.666667 0.333333 0.425969 Se\n0.666667 0.333333 0.137620 Se\n0.666667 0.333333 0.513422 Se\n0.333333 0.666667 0.697534 S\n0.333333 0.666667 0.617537 S\n",
"nsites": 12,
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"elements": [
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"Mo",
"W",
"Se",
"S"
],
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"density": 5.380313721773828,
"density_atomic": 0.032543928663391966,
"volume": 368.7323716850009,
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"formula_full": "Te2 Mo2 W2 Se4 S2",
"formula_reduced": "TeMoWSe2S",
"formula_anonymous": "ABCDE2",
"energy": -86.10818869,
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"updated_at": "2021-11-28T01:35:52.448000Z",
"spacegroup": 156
},
{
"id": "mp-1245246",
"created_at": "2022-09-04T14:42:25.443581Z",
"structure_string": "Zn50 S50\n1.0\n13.690060 -0.122279 -0.338751\n-0.110739 13.564430 -0.115909\n-0.291043 -0.137266 12.539369\nZn S\n50 50\ndirect\n0.706497 0.046780 0.576804 Zn\n0.080580 0.532889 0.685614 Zn\n0.927127 0.208865 0.982535 Zn\n0.604485 0.438256 0.596622 Zn\n0.017615 0.053440 0.546222 Zn\n0.549766 0.011480 0.442914 Zn\n0.772994 0.542063 0.294706 Zn\n0.496306 0.820751 0.293151 Zn\n0.503974 0.264568 0.683118 Zn\n0.868973 0.001194 0.163287 Zn\n0.967142 0.470762 0.526656 Zn\n0.467301 0.947889 0.111031 Zn\n0.003894 0.520994 0.279088 Zn\n0.911356 0.230796 0.700937 Zn\n0.431803 0.721124 0.539317 Zn\n0.626516 0.595318 0.012727 Zn\n0.184997 0.955328 0.804844 Zn\n0.218392 0.007103 0.211880 Zn\n0.202562 0.159303 0.092488 Zn\n0.259905 0.512679 0.207424 Zn\n0.039076 0.466320 0.877798 Zn\n0.396519 0.119880 0.901412 Zn\n0.664103 0.319691 0.357153 Zn\n0.738031 0.000183 0.869138 Zn\n0.480597 0.853553 0.932865 Zn\n0.104952 0.738815 0.038870 Zn\n0.514430 0.968111 0.698739 Zn\n0.493273 0.524599 0.330185 Zn\n0.889068 0.269954 0.285684 Zn\n0.281659 0.318485 0.888078 Zn\n0.025110 0.866485 0.392613 Zn\n0.832852 0.831350 0.661060 Zn\n0.107799 0.142045 0.270079 Zn\n0.444549 0.377263 0.108604 Zn\n0.756753 0.299958 0.881604 Zn\n0.315713 0.874179 0.028794 Zn\n0.705572 0.955542 0.367696 Zn\n0.946638 0.406165 0.709082 Zn\n0.272531 0.819238 0.704793 Zn\n0.880000 0.389089 0.017712 Zn\n0.687456 0.652041 0.780797 Zn\n0.695297 0.815370 0.067731 Zn\n0.357438 0.455898 0.613470 Zn\n0.113689 0.732206 0.284824 Zn\n0.155390 0.265958 0.593054 Zn\n0.365291 0.613119 0.940609 Zn\n0.854475 0.744691 0.211870 Zn\n0.927177 0.665853 0.845208 Zn\n0.055954 0.698462 0.468607 Zn\n0.085202 0.819890 0.713227 Zn\n0.613580 0.902881 0.200433 S\n0.356238 0.220024 0.758834 S\n0.403755 0.956382 0.360164 S\n0.626453 0.217817 0.216039 S\n0.210039 0.414194 0.672916 S\n0.251009 0.026162 0.957219 S\n0.858689 0.569466 0.973788 S\n0.728513 0.515319 0.893861 S\n0.835705 0.139032 0.839693 S\n0.152645 0.682108 0.626950 S\n0.028692 0.795203 0.886217 S\n0.612888 0.747633 0.916755 S\n0.068167 0.384698 0.045157 S\n0.475752 0.539532 0.048104 S\n0.909679 0.599166 0.418558 S\n0.860313 0.895667 0.308034 S\n0.532246 0.011436 0.878953 S\n0.215274 0.582571 0.042591 S\n0.428117 0.606376 0.678821 S\n0.603861 0.270796 0.954269 S\n0.649123 0.479409 0.400096 S\n0.576735 0.607962 0.636908 S\n0.071574 0.152745 0.685686 S\n0.862946 0.423735 0.206278 S\n0.352855 0.241059 0.040920 S\n0.972027 0.888057 0.588879 S\n0.436798 0.682221 0.362571 S\n0.774371 0.188039 0.389532 S\n0.612691 0.331933 0.103409 S\n0.829861 0.667882 0.691491 S\n0.232705 0.495250 0.894955 S\n0.100302 0.252256 0.963834 S\n0.392226 0.056167 0.232525 S\n0.946920 0.151591 0.165843 S\n0.845617 0.136439 0.536092 S\n0.152741 0.276543 0.401695 S\n0.395741 0.873786 0.600854 S\n0.704290 0.663693 0.183577 S\n0.669846 0.319248 0.703444 S\n0.109775 0.015739 0.398300 S\n0.378002 0.411642 0.270620 S\n0.206677 0.836333 0.165956 S\n0.164274 0.572745 0.336630 S\n0.334275 0.766510 0.875822 S\n0.700674 0.921812 0.701600 S\n0.990553 0.670353 0.153737 S\n0.460395 0.360420 0.529678 S\n0.020554 0.352002 0.384105 S\n0.546499 0.105890 0.594561 S\n0.815628 0.918916 0.011387 S\n",
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"elements": [
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],
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"density_atomic": 0.042977483871985245,
"volume": 2326.799779574456,
"volume_molar": 14.012315792934347,
"formula_full": "Zn50 S50",
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"spacegroup": 1
},
{
"id": "mp-569806",
"created_at": "2022-09-04T14:42:40.772238Z",
"structure_string": "K10 Na2 Ti12 Se54\n1.0\n6.812453 -11.799514 0.000000\n6.812453 11.799514 0.000000\n0.000000 0.000000 14.060204\nK Na Ti Se\n10 2 12 54\ndirect\n0.627567 0.957636 0.529806 K\n0.957636 0.627567 0.029806 K\n0.666667 0.333333 0.203836 K\n0.333333 0.666667 0.345963 K\n0.042364 0.669931 0.529806 K\n0.372433 0.330069 0.029806 K\n0.330069 0.372433 0.529806 K\n0.333333 0.666667 0.703836 K\n0.666667 0.333333 0.845963 K\n0.669931 0.042364 0.029806 K\n0.000000 0.000000 0.276416 Na\n0.000000 0.000000 0.776416 Na\n0.985068 0.339345 0.156254 Ti\n0.014033 0.344879 0.398420 Ti\n0.344879 0.014033 0.898420 Ti\n0.354277 0.014932 0.156254 Ti\n0.330847 0.985967 0.398420 Ti\n0.645723 0.660655 0.656254 Ti\n0.669153 0.655121 0.898420 Ti\n0.655121 0.669153 0.398420 Ti\n0.660655 0.645723 0.156254 Ti\n0.339345 0.985068 0.656254 Ti\n0.014932 0.354277 0.656254 Ti\n0.985967 0.330847 0.898420 Ti\n0.496498 0.681730 0.938497 Se\n0.551098 0.130474 0.663421 Se\n0.497405 0.014787 0.282581 Se\n0.185232 0.503502 0.938497 Se\n0.076534 0.204663 0.649552 Se\n0.503502 0.185232 0.438497 Se\n0.795337 0.871871 0.649552 Se\n0.839093 0.210705 0.774150 Se\n0.371612 0.160907 0.774150 Se\n0.896118 0.118109 0.887450 Se\n0.579377 0.448902 0.663421 Se\n0.482618 0.985213 0.782581 Se\n0.814768 0.318270 0.438497 Se\n0.669975 0.788534 0.027223 Se\n0.210705 0.839093 0.274150 Se\n0.347707 0.153293 0.272840 Se\n0.486034 0.138732 0.024334 Se\n0.778009 0.881891 0.387450 Se\n0.194414 0.846707 0.772840 Se\n0.628388 0.789295 0.274150 Se\n0.448902 0.579377 0.163421 Se\n0.869526 0.420623 0.663421 Se\n0.517382 0.502595 0.282581 Se\n0.330025 0.118559 0.527223 Se\n0.881441 0.211466 0.527223 Se\n0.513966 0.652698 0.524334 Se\n0.347302 0.861268 0.524334 Se\n0.221991 0.103882 0.887450 Se\n0.118559 0.330025 0.027223 Se\n0.138732 0.486034 0.524334 Se\n0.160907 0.371612 0.274150 Se\n0.103882 0.221991 0.387450 Se\n0.805586 0.652293 0.272840 Se\n0.204663 0.076534 0.149552 Se\n0.681730 0.496498 0.438497 Se\n0.128129 0.923466 0.649552 Se\n0.318270 0.814768 0.938497 Se\n0.502595 0.517382 0.782581 Se\n0.652293 0.805586 0.772840 Se\n0.871871 0.795337 0.149552 Se\n0.846707 0.194414 0.272840 Se\n0.014787 0.497405 0.782581 Se\n0.788534 0.669975 0.527223 Se\n0.923466 0.128129 0.149552 Se\n0.130474 0.551098 0.163421 Se\n0.652698 0.513966 0.024334 Se\n0.861268 0.347302 0.024334 Se\n0.789295 0.628388 0.774150 Se\n0.985213 0.482618 0.282581 Se\n0.153293 0.347707 0.772840 Se\n0.420623 0.869526 0.163421 Se\n0.211466 0.881441 0.027223 Se\n0.881891 0.778009 0.887450 Se\n0.118109 0.896118 0.387450 Se\n",
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"elements": [
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],
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"density": 3.875246288956493,
"density_atomic": 0.034506852397167415,
"volume": 2260.4206000082127,
"volume_molar": 17.452014141093738,
"formula_full": "K10 Na2 Ti12 Se54",
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"energy": -390.54121811,
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"updated_at": "2021-11-28T01:35:47.761000Z",
"spacegroup": 159
},
{
"id": "mp-1199971",
"created_at": "2022-09-04T14:42:25.446806Z",
"structure_string": "Rb8 P4 H16 Se12 O8\n1.0\n7.702627 0.000000 0.000000\n0.000000 9.969759 0.000000\n0.000000 0.000000 12.683113\nRb P H Se O\n8 4 16 12 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.500000 0.000000 0.000000 Rb\n0.000000 0.500000 0.500000 Rb\n0.500000 0.396254 0.157789 Rb\n0.500000 0.603746 0.842211 Rb\n0.000000 0.896254 0.342211 Rb\n0.000000 0.103746 0.657789 Rb\n0.000000 0.384430 0.008199 P\n0.000000 0.615570 0.991801 P\n0.500000 0.884430 0.491801 P\n0.500000 0.115570 0.508199 P\n0.797047 0.850103 0.808222 H\n0.797047 0.149897 0.191778 H\n0.702953 0.350103 0.691778 H\n0.702953 0.649897 0.308222 H\n0.202953 0.149897 0.191778 H\n0.202953 0.850103 0.808222 H\n0.297047 0.649897 0.308222 H\n0.297047 0.350103 0.691778 H\n0.679427 0.969353 0.768579 H\n0.679427 0.030647 0.231421 H\n0.820573 0.469353 0.731421 H\n0.820573 0.530647 0.268579 H\n0.320573 0.030647 0.231421 H\n0.320573 0.969353 0.768579 H\n0.179427 0.530647 0.268579 H\n0.179427 0.469353 0.731421 H\n0.237782 0.311090 0.932110 Se\n0.237782 0.688910 0.067890 Se\n0.262218 0.811090 0.567890 Se\n0.262218 0.188910 0.432110 Se\n0.762218 0.688910 0.067890 Se\n0.762218 0.311090 0.932110 Se\n0.737782 0.188910 0.432110 Se\n0.737782 0.811090 0.567890 Se\n0.000000 0.347694 0.182581 Se\n0.000000 0.652306 0.817419 Se\n0.500000 0.847694 0.317419 Se\n0.500000 0.152306 0.682581 Se\n0.745036 0.936108 0.830339 O\n0.745036 0.063892 0.169661 O\n0.754964 0.436108 0.669661 O\n0.754964 0.563892 0.330339 O\n0.254964 0.063892 0.169661 O\n0.254964 0.936108 0.830339 O\n0.245036 0.563892 0.330339 O\n0.245036 0.436108 0.669661 O\n",
"nsites": 48,
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"O"
],
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"formula_full": "Rb8 P4 H16 Se12 O8",
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"spacegroup": 58
},
{
"id": "mp-38307",
"created_at": "2022-09-04T14:42:41.009408Z",
"structure_string": "Mg2 Al4 O8\n1.0\n-2.854904 2.892227 4.054539\n2.854904 -2.892227 4.054539\n2.854904 2.892227 -4.054539\nMg Al O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.114598 0.864598 0.250000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.885402 0.135402 0.750000 Al\n0.235634 0.734598 0.501036 O\n0.733562 0.734598 0.998964 O\n0.246003 0.260552 0.514549 O\n0.246003 0.731454 0.985451 O\n0.753997 0.268546 0.014549 O\n0.266438 0.265402 0.001036 O\n0.753997 0.739448 0.485451 O\n0.764366 0.265402 0.498964 O\n",
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"volume": 133.91380763007862,
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