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{
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{
"id": "mp-1103963",
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"structure_string": "Lu6 Pd8\n1.0\n4.200293 -6.496105 0.000000\n4.200293 6.496105 0.000000\n-5.846478 0.000000 5.065624\nLu Pd\n6 8\ndirect\n0.975958 0.596363 0.722683 Lu\n0.722683 0.975958 0.596363 Lu\n0.596363 0.722683 0.975958 Lu\n0.024042 0.403637 0.277317 Lu\n0.277317 0.024042 0.403637 Lu\n0.403637 0.277317 0.024042 Lu\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.935848 0.771266 0.449304 Pd\n0.449304 0.935848 0.771266 Pd\n0.771266 0.449304 0.935848 Pd\n0.064152 0.228734 0.550696 Pd\n0.550696 0.064152 0.228734 Pd\n0.228734 0.550696 0.064152 Pd\n",
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{
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"created_at": "2022-09-04T14:41:10.452383Z",
"structure_string": "La1 Mg6 B1\n1.0\n2.872759 -6.740428 0.000000\n2.872759 6.740428 0.000000\n0.000000 0.000000 4.742793\nLa Mg B\n1 6 1\ndirect\n0.803973 0.196027 0.500000 La\n0.300697 0.197061 0.500000 Mg\n0.802939 0.699303 0.500000 Mg\n0.182685 0.340468 0.000000 Mg\n0.659532 0.817315 0.000000 Mg\n0.641301 0.358699 0.000000 Mg\n0.213114 0.786886 0.000000 Mg\n0.395764 0.604236 0.500000 B\n",
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},
{
"id": "mp-754459",
"created_at": "2022-09-04T14:41:10.475861Z",
"structure_string": "B2 Cl2 O4 F8\n1.0\n4.458438 2.634276 0.000000\n-4.458438 2.634276 0.000000\n0.000000 1.607379 9.835187\nB Cl O F\n2 2 4 8\ndirect\n0.582301 0.446918 0.520084 B\n0.446918 0.582301 0.020084 B\n0.144867 0.673989 0.752861 Cl\n0.673989 0.144867 0.252861 Cl\n0.915582 0.380337 0.806139 O\n0.135636 0.918194 0.805377 O\n0.380337 0.915582 0.306139 O\n0.918194 0.135636 0.305377 O\n0.812250 0.691649 0.568760 F\n0.502722 0.638963 0.870604 F\n0.691649 0.812250 0.068760 F\n0.638963 0.502722 0.370604 F\n0.585876 0.182626 0.561046 F\n0.305325 0.422546 0.560559 F\n0.182626 0.585876 0.061046 F\n0.422546 0.305325 0.060559 F\n",
"nsites": 16,
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"elements": [
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"F"
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"density_atomic": 0.06925694946866832,
"volume": 231.02374740369356,
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"formula_full": "B2 Cl2 O4 F8",
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"spacegroup": 9
},
{
"id": "mp-867661",
"created_at": "2022-09-04T14:41:10.494172Z",
"structure_string": "Li8 Fe4 Si12 O32\n1.0\n-4.455408 4.233836 2.728245\n4.157507 -4.424841 8.034796\n8.051320 7.915648 4.972087\nLi Fe Si O\n8 4 12 32\ndirect\n0.105766 0.248337 0.059868 Li\n0.605612 0.748346 0.559946 Li\n0.886588 0.759751 0.007361 Li\n0.386639 0.259832 0.507373 Li\n0.172518 0.605906 0.252646 Li\n0.672485 0.105947 0.752653 Li\n0.777130 0.335959 0.290058 Li\n0.277484 0.835999 0.789961 Li\n0.723415 0.078269 0.508238 Fe\n0.620625 0.603518 0.300038 Fe\n0.223672 0.578406 0.008111 Fe\n0.120390 0.103334 0.800041 Fe\n0.215275 0.612340 0.488709 Si\n0.715429 0.112659 0.988559 Si\n0.752089 0.400754 0.009354 Si\n0.251506 0.900308 0.509627 Si\n0.935617 0.943686 0.148199 Si\n0.435808 0.443582 0.648275 Si\n0.408062 0.379667 0.213848 Si\n0.907970 0.879716 0.713908 Si\n0.081988 0.096938 0.311950 Si\n0.582301 0.597080 0.811829 Si\n0.807797 0.430778 0.481410 Si\n0.307702 0.930854 0.981388 Si\n0.836737 0.083092 0.099151 O\n0.336895 0.582946 0.599169 O\n0.127069 0.751909 0.490532 O\n0.627813 0.252550 0.990036 O\n0.358569 0.643821 0.362635 O\n0.858616 0.143828 0.862576 O\n0.147682 0.007009 0.040205 O\n0.648024 0.506976 0.540344 O\n0.648552 0.399155 0.139919 O\n0.148567 0.899072 0.640164 O\n0.522151 0.963324 0.029268 O\n0.022290 0.462858 0.529373 O\n0.996470 0.411626 0.004624 O\n0.496045 0.911415 0.504752 O\n0.259379 0.228466 0.200953 O\n0.759433 0.728622 0.700807 O\n0.796847 0.784366 0.163461 O\n0.296836 0.284248 0.663537 O\n0.308097 0.510169 0.159603 O\n0.808141 0.010240 0.659608 O\n0.200591 0.040594 0.418577 O\n0.702139 0.541235 0.917943 O\n0.180264 0.760409 0.025983 O\n0.680191 0.260381 0.525980 O\n0.003413 0.959308 0.267601 O\n0.503560 0.459326 0.767627 O\n0.449905 0.369606 0.341484 O\n0.949436 0.869521 0.841639 O\n0.898539 0.165265 0.345913 O\n0.398822 0.665276 0.845874 O\n0.865526 0.513679 0.338672 O\n0.365476 0.013676 0.838635 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
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],
"chemical_system": "Fe-Li-O-Si",
"density": 2.4815795334273183,
"density_atomic": 0.07419776659598215,
"volume": 754.7396986344388,
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"formula_full": "Li8 Fe4 Si12 O32",
"formula_reduced": "Li2FeSi3O8",
"formula_anonymous": "AB2C3D8",
"energy": -428.78102599,
"energy_per_atom": -7.656804035535714,
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"updated_at": "2021-11-28T01:35:16.983000Z",
"spacegroup": 1
},
{
"id": "mp-1009757",
"created_at": "2022-09-04T14:41:10.497984Z",
"structure_string": "Se2\n1.0\n1.411707 -4.394991 0.000000\n1.411707 4.394991 0.000000\n0.000000 0.000000 4.642226\nSe\n2\ndirect\n0.941330 0.058670 0.250000 Se\n0.058670 0.941330 0.750000 Se\n",
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"density": 4.552263570619297,
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"volume": 57.60482127835087,
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"formula_full": "Se2",
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"energy": -6.63130265,
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"spacegroup": 63
},
{
"id": "mp-648167",
"created_at": "2022-09-04T14:41:10.497929Z",
"structure_string": "Fe3 C8 Br16 N8\n1.0\n8.088293 0.000000 0.000000\n0.162566 9.455740 0.000000\n0.504566 2.754735 11.878464\nFe C Br N\n3 8 16 8\ndirect\n0.129575 0.750454 0.787229 Fe\n0.870425 0.249546 0.212771 Fe\n0.500000 0.500000 0.500000 Fe\n0.653223 0.188560 0.545591 C\n0.550507 0.165374 0.856649 C\n0.821198 0.635159 0.373379 C\n0.449493 0.834626 0.143351 C\n0.616417 0.528600 0.732900 C\n0.178802 0.364841 0.626621 C\n0.383583 0.471400 0.267100 C\n0.346777 0.811440 0.454409 C\n0.806318 0.488217 0.118721 Br\n0.685543 0.527893 0.870568 Br\n0.752697 0.014307 0.578126 Br\n0.360144 0.151580 0.938499 Br\n0.971877 0.870466 0.903399 Br\n0.977913 0.727034 0.630077 Br\n0.626685 0.120162 0.266522 Br\n0.022087 0.272966 0.369923 Br\n0.314457 0.472107 0.129432 Br\n0.639856 0.848420 0.061501 Br\n0.193682 0.511783 0.881279 Br\n0.247303 0.985693 0.421874 Br\n0.002472 0.718271 0.297744 Br\n0.997528 0.281729 0.702256 Br\n0.373315 0.879838 0.733478 Br\n0.028123 0.129534 0.096601 Br\n0.323067 0.822739 0.195230 N\n0.676933 0.177261 0.804770 N\n0.703401 0.582297 0.423932 N\n0.574939 0.521566 0.643704 N\n0.296599 0.417703 0.576068 N\n0.425061 0.478434 0.356296 N\n0.404933 0.694995 0.472843 N\n0.595067 0.305005 0.527157 N\n",
"nsites": 35,
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"elements": [
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"volume": 908.4743778415004,
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"formula_full": "Fe3 C8 Br16 N8",
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{
"id": "mp-1198831",
"created_at": "2022-09-04T14:41:10.498976Z",
"structure_string": "Ti4 P8 O36\n1.0\n5.192042 0.000000 0.000000\n0.000000 8.833902 0.000000\n0.000000 4.324349 14.998409\nTi P O\n4 8 36\ndirect\n0.750955 0.219475 0.026050 Ti\n0.749045 0.219475 0.526050 Ti\n0.249045 0.780525 0.973950 Ti\n0.250955 0.780525 0.473950 Ti\n0.258877 0.003163 0.118827 P\n0.241123 0.003163 0.618827 P\n0.741123 0.996837 0.881173 P\n0.758877 0.996837 0.381173 P\n0.733747 0.552105 0.085113 P\n0.766253 0.552105 0.585113 P\n0.266253 0.447895 0.914887 P\n0.233747 0.447895 0.414887 P\n0.307403 0.899234 0.054169 O\n0.192597 0.899234 0.554169 O\n0.692597 0.100766 0.945831 O\n0.807403 0.100766 0.445831 O\n0.986481 0.079898 0.094751 O\n0.513519 0.079898 0.594751 O\n0.013519 0.920102 0.905249 O\n0.486481 0.920102 0.405249 O\n0.454542 0.143937 0.091070 O\n0.045458 0.143937 0.591070 O\n0.545458 0.856063 0.908930 O\n0.954542 0.856063 0.408930 O\n0.282097 0.908217 0.214463 O\n0.217903 0.908217 0.714463 O\n0.717903 0.091783 0.785537 O\n0.782097 0.091783 0.285537 O\n0.937905 0.674702 0.054905 O\n0.562095 0.674702 0.554905 O\n0.062095 0.325298 0.945095 O\n0.437905 0.325298 0.445095 O\n0.456475 0.595495 0.063070 O\n0.043525 0.595495 0.563070 O\n0.543525 0.404505 0.936930 O\n0.956475 0.404505 0.436930 O\n0.808373 0.382781 0.096706 O\n0.691627 0.382781 0.596706 O\n0.191627 0.617219 0.903294 O\n0.308373 0.617219 0.403294 O\n0.730033 0.544533 0.210380 O\n0.769967 0.544533 0.710380 O\n0.269967 0.455467 0.789620 O\n0.230033 0.455467 0.289620 O\n0.211975 0.323904 0.271872 O\n0.288025 0.323904 0.771872 O\n0.788025 0.676096 0.728128 O\n0.711975 0.676096 0.228128 O\n",
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"formula_full": "Ti4 P8 O36",
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{
"id": "mp-756613",
"created_at": "2022-09-04T14:41:10.457813Z",
"structure_string": "Li1 Nb1 Te2 W1 O12\n1.0\n5.197270 0.000000 0.000000\n-0.002106 5.381509 0.000000\n-0.031930 -0.389271 7.484732\nLi Nb Te W O\n1 1 2 1 12\ndirect\n0.000960 0.476968 0.758565 Li\n0.496185 0.505265 0.486102 Nb\n0.502193 0.510050 0.994707 Te\n0.996146 0.004760 0.496842 Te\n0.004761 0.010667 0.001565 W\n0.297735 0.195201 0.446399 O\n0.097795 0.006781 0.751059 O\n0.300928 0.809113 0.051154 O\n0.187194 0.703053 0.450677 O\n0.806795 0.700766 0.935235 O\n0.380015 0.506914 0.755358 O\n0.607346 0.507195 0.238217 O\n0.201204 0.309789 0.047872 O\n0.816398 0.310487 0.555731 O\n0.707601 0.212459 0.942089 O\n0.893161 0.008278 0.244531 O\n0.703582 0.807857 0.551094 O\n",
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{
"id": "mp-1219645",
"created_at": "2022-09-04T14:41:10.566067Z",
"structure_string": "Rb2 Bi8 Se14\n1.0\n2.123324 11.717877 0.000000\n-2.123324 11.717877 0.000000\n0.000000 10.875977 16.516278\nRb Bi Se\n2 8 14\ndirect\n0.462129 0.462129 0.848370 Rb\n0.537871 0.537871 0.151630 Rb\n0.637833 0.637833 0.434153 Bi\n0.362167 0.362167 0.565847 Bi\n0.227009 0.227009 0.929511 Bi\n0.772991 0.772991 0.070489 Bi\n0.152844 0.152844 0.610446 Bi\n0.847156 0.847156 0.389554 Bi\n0.696185 0.696185 0.768960 Bi\n0.303815 0.303815 0.231040 Bi\n0.295851 0.295851 0.738716 Se\n0.704149 0.704149 0.261284 Se\n0.827968 0.827968 0.905376 Se\n0.172032 0.172032 0.094624 Se\n0.568140 0.568140 0.618251 Se\n0.431860 0.431860 0.381749 Se\n0.102203 0.102203 0.776170 Se\n0.897797 0.897797 0.223830 Se\n0.635582 0.635582 0.939458 Se\n0.364418 0.364418 0.060542 Se\n0.764671 0.764671 0.580387 Se\n0.235329 0.235329 0.419613 Se\n0.049187 0.049187 0.432164 Se\n0.950813 0.950813 0.567836 Se\n",
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{
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{
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{
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]
}