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{
"id": "mp-685008",
"created_at": "2022-09-04T14:39:18.853416Z",
"structure_string": "Ba40 As26\n1.0\n8.251368 -0.010589 -2.910815\n-4.134854 7.140600 -2.910815\n0.057023 0.098766 43.823507\nBa As\n40 26\ndirect\n0.000904 0.879445 0.898938 Ba\n0.006216 0.384757 0.901062 Ba\n0.482691 0.009871 0.969980 Ba\n0.988464 0.869005 0.696961 Ba\n0.132790 0.159970 0.830020 Ba\n0.988844 0.333090 0.694161 Ba\n0.373601 0.483999 0.799503 Ba\n0.988662 0.843757 0.498572 Ba\n0.632384 0.621221 0.921717 Ba\n0.523797 0.012634 0.878283 Ba\n0.133355 0.121115 0.624075 Ba\n0.986483 0.376085 0.500497 Ba\n0.362283 0.518037 0.605839 Ba\n0.515353 0.998250 0.770322 Ba\n0.983999 0.873601 0.299503 Ba\n0.610088 0.618853 0.723580 Ba\n0.850896 0.495801 0.801428 Ba\n0.500738 0.012977 0.675925 Ba\n0.995801 0.350896 0.301428 Ba\n0.121221 0.132384 0.421717 Ba\n0.379445 0.500904 0.398938 Ba\n0.500951 0.992186 0.576420 Ba\n0.646639 0.663741 0.529678 Ba\n0.884201 0.503660 0.603039 Ba\n0.509871 0.982691 0.469980 Ba\n0.118853 0.110088 0.223580 Ba\n0.003660 0.384201 0.103039 Ba\n0.369005 0.488464 0.196961 Ba\n0.512634 0.023797 0.378283 Ba\n0.659970 0.632790 0.330020 Ba\n0.884757 0.506216 0.401062 Ba\n0.498250 0.015353 0.270322 Ba\n0.163741 0.146639 0.029678 Ba\n0.343757 0.488662 0.998572 Ba\n0.512977 0.000738 0.175925 Ba\n0.621115 0.633355 0.124075 Ba\n0.833090 0.488844 0.194161 Ba\n0.492186 0.000951 0.076420 Ba\n0.018037 0.862283 0.105839 Ba\n0.876085 0.486483 0.000497 Ba\n0.131047 0.751985 0.976864 As\n0.246906 0.627966 0.872843 As\n0.382689 0.263749 0.927157 As\n0.249660 0.631752 0.677494 As\n0.125382 0.748467 0.575572 As\n0.611607 0.349460 0.846620 As\n0.370606 0.247521 0.724428 As\n0.746729 0.867667 0.823136 As\n0.878507 0.116359 0.953380 As\n0.251985 0.631047 0.476864 As\n0.127966 0.746906 0.372843 As\n0.744282 0.862190 0.622506 As\n0.630885 0.380885 0.650000 As\n0.882667 0.135585 0.751060 As\n0.131752 0.749660 0.177494 As\n0.763749 0.882689 0.427157 As\n0.367667 0.246729 0.323136 As\n0.616359 0.378507 0.453380 As\n0.880284 0.127366 0.548940 As\n0.248467 0.625382 0.075572 As\n0.747521 0.870606 0.224428 As\n0.362190 0.244282 0.122506 As\n0.635585 0.382667 0.251060 As\n0.849460 0.111607 0.346620 As\n0.627366 0.380284 0.048940 As\n0.880885 0.130885 0.150000 As\n",
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"elements": [
"Ba",
"As"
],
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"density": 4.780127177254333,
"density_atomic": 0.025532924256960972,
"volume": 2584.8978102070155,
"volume_molar": 23.5857855504279,
"formula_full": "Ba40 As26",
"formula_reduced": "Ba20As13",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.142000Z",
"spacegroup": 43
},
{
"id": "mp-1219339",
"created_at": "2022-09-04T14:41:28.322761Z",
"structure_string": "Si13 Rh20\n1.0\n5.999299 -10.391090 0.000000\n5.999299 10.391090 0.000000\n0.000000 0.000000 3.634048\nSi Rh\n13 20\ndirect\n0.165609 0.549712 0.250079 Si\n0.450288 0.615897 0.250079 Si\n0.384103 0.834391 0.250079 Si\n0.834391 0.450288 0.749921 Si\n0.549712 0.384103 0.749921 Si\n0.615897 0.165609 0.749921 Si\n0.000000 0.000000 0.000000 Si\n0.107367 0.769053 0.247726 Si\n0.230947 0.338314 0.247726 Si\n0.661686 0.892633 0.247726 Si\n0.892633 0.230947 0.752274 Si\n0.769053 0.661686 0.752274 Si\n0.338314 0.107367 0.752274 Si\n0.666667 0.333333 0.248798 Rh\n0.333333 0.666667 0.751202 Rh\n0.816045 0.812047 0.246948 Rh\n0.187953 0.003998 0.246948 Rh\n0.996002 0.183955 0.246948 Rh\n0.183955 0.187953 0.753052 Rh\n0.812047 0.996002 0.753052 Rh\n0.003998 0.816045 0.753052 Rh\n0.871297 0.600143 0.252394 Rh\n0.399857 0.271153 0.252394 Rh\n0.728847 0.128703 0.252394 Rh\n0.128703 0.399857 0.747606 Rh\n0.600143 0.728847 0.747606 Rh\n0.271153 0.871297 0.747606 Rh\n0.928877 0.390325 0.250899 Rh\n0.609675 0.538552 0.250899 Rh\n0.461448 0.071123 0.250899 Rh\n0.071123 0.609675 0.749101 Rh\n0.390325 0.461448 0.749101 Rh\n0.538552 0.928877 0.749101 Rh\n",
"nsites": 33,
"nelements": 2,
"elements": [
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"Rh"
],
"chemical_system": "Rh-Si",
"density": 8.880960579587397,
"density_atomic": 0.07283358230031271,
"volume": 453.087696056635,
"volume_molar": 8.268357219021675,
"formula_full": "Si13 Rh20",
"formula_reduced": "Si13Rh20",
"formula_anonymous": "A13B20",
"energy": -242.41966872,
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"updated_at": "2021-11-28T01:35:22.920000Z",
"spacegroup": 147
},
{
"id": "mp-1216300",
"created_at": "2022-09-04T14:39:15.350212Z",
"structure_string": "Zr20 Sn13\n1.0\n0.000426 0.000737 -5.911535\n-4.303590 -7.454036 0.001237\n-12.938378 7.469976 0.000000\nZr Sn\n20 13\ndirect\n0.500000 0.999998 0.334026 Zr\n0.500006 0.499998 0.833308 Zr\n0.500006 0.499998 0.166692 Zr\n0.500000 0.999998 0.665974 Zr\n0.999997 0.499999 0.166535 Zr\n0.999998 0.999996 0.665828 Zr\n0.999998 0.999996 0.334172 Zr\n0.999997 0.499999 0.833465 Zr\n0.769966 0.269066 0.000000 Zr\n0.752781 0.749649 0.500000 Zr\n0.750755 0.374140 0.377893 Zr\n0.769420 0.865206 0.862922 Zr\n0.769420 0.865206 0.137078 Zr\n0.750755 0.374140 0.622107 Zr\n0.230046 0.730953 0.000000 Zr\n0.247201 0.250350 0.500000 Zr\n0.230610 0.134785 0.137068 Zr\n0.249247 0.625855 0.622108 Zr\n0.249247 0.625855 0.377892 Zr\n0.230610 0.134785 0.862932 Zr\n0.741684 0.615031 0.000000 Sn\n0.748036 0.107649 0.500000 Sn\n0.741281 0.196508 0.197836 Sn\n0.750372 0.690794 0.691579 Sn\n0.750372 0.690794 0.308421 Sn\n0.741281 0.196508 0.802164 Sn\n0.258329 0.384977 0.000000 Sn\n0.251891 0.892358 0.500000 Sn\n0.249634 0.309206 0.308417 Sn\n0.258717 0.803497 0.802171 Sn\n0.258717 0.803497 0.197829 Sn\n0.249634 0.309206 0.691583 Sn\n0.499989 0.999998 0.000000 Sn\n",
"nsites": 33,
"nelements": 2,
"elements": [
"Zr",
"Sn"
],
"chemical_system": "Sn-Zr",
"density": 7.356537661505509,
"density_atomic": 0.043411382676404146,
"volume": 760.1692912199464,
"volume_molar": 13.872262039866513,
"formula_full": "Zr20 Sn13",
"formula_reduced": "Zr20Sn13",
"formula_anonymous": "A13B20",
"energy": -241.73109756,
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"updated_at": "2021-11-28T01:34:26.970000Z",
"spacegroup": 10
},
{
"id": "mp-571437",
"created_at": "2022-09-04T14:40:07.678617Z",
"structure_string": "La40 C40 Cl26\n1.0\n6.949685 0.000443 0.000000\n-1.924386 7.581365 0.000000\n0.000000 0.000000 43.179397\nLa C Cl\n40 40 26\ndirect\n0.392950 0.857089 0.771681 La\n0.362668 0.835696 0.171848 La\n0.891571 0.705609 0.929961 La\n0.873436 0.915941 0.422626 La\n0.118416 0.224189 0.480019 La\n0.885341 0.783527 0.822846 La\n0.373436 0.915941 0.077374 La\n0.107050 0.142911 0.271681 La\n0.123717 0.154844 0.972656 La\n0.637332 0.164304 0.828152 La\n0.137332 0.164304 0.671848 La\n0.124101 0.238190 0.780039 La\n0.623717 0.154844 0.527344 La\n0.114659 0.216473 0.177154 La\n0.376283 0.845156 0.472656 La\n0.391571 0.705609 0.570039 La\n0.607050 0.142911 0.228319 La\n0.381584 0.775811 0.980019 La\n0.608429 0.294391 0.429961 La\n0.881584 0.775811 0.519981 La\n0.892950 0.857089 0.728319 La\n0.385341 0.783527 0.677154 La\n0.600595 0.291502 0.130233 La\n0.399405 0.708498 0.869767 La\n0.626564 0.084059 0.922626 La\n0.127894 0.089989 0.878970 La\n0.899405 0.708498 0.630233 La\n0.872106 0.910011 0.121030 La\n0.875899 0.761810 0.219961 La\n0.614659 0.216473 0.322846 La\n0.372106 0.910011 0.378970 La\n0.100595 0.291502 0.369767 La\n0.624101 0.238190 0.719961 La\n0.126564 0.084059 0.577374 La\n0.876283 0.845156 0.027344 La\n0.627894 0.089989 0.621030 La\n0.618416 0.224189 0.019981 La\n0.108429 0.294391 0.070039 La\n0.862668 0.835696 0.328152 La\n0.375899 0.761810 0.280039 La\n0.719687 0.020368 0.984903 C\n0.712787 0.019744 0.285536 C\n0.217153 0.141377 0.113240 C\n0.761572 0.912429 0.263651 C\n0.219687 0.020368 0.515097 C\n0.269009 0.043041 0.436151 C\n0.267413 0.966819 0.316230 C\n0.217765 0.146374 0.414034 C\n0.780313 0.979632 0.484903 C\n0.238428 0.087571 0.736349 C\n0.235528 0.967783 0.635018 C\n0.782847 0.858623 0.886760 C\n0.738428 0.087571 0.763651 C\n0.282847 0.858623 0.613240 C\n0.720308 0.094029 0.465805 C\n0.287213 0.980256 0.714464 C\n0.261572 0.912429 0.236349 C\n0.289675 0.915827 0.834332 C\n0.717153 0.141377 0.386760 C\n0.735528 0.967783 0.864982 C\n0.769009 0.043041 0.063849 C\n0.282235 0.853626 0.914034 C\n0.779692 0.905971 0.965805 C\n0.232587 0.033181 0.816230 C\n0.220308 0.094029 0.034195 C\n0.782235 0.853626 0.585966 C\n0.280313 0.979632 0.015097 C\n0.732587 0.033181 0.683770 C\n0.710325 0.084173 0.165668 C\n0.279692 0.905971 0.534195 C\n0.212787 0.019744 0.214464 C\n0.210325 0.084173 0.334332 C\n0.264472 0.032217 0.135018 C\n0.730991 0.956959 0.563849 C\n0.764472 0.032217 0.364982 C\n0.787213 0.980256 0.785536 C\n0.717765 0.146374 0.085966 C\n0.789675 0.915827 0.665668 C\n0.230991 0.956959 0.936151 C\n0.767413 0.966819 0.183770 C\n-0.000084 0.476705 0.308289 Cl\n0.976318 0.642311 0.079479 Cl\n1.000084 0.523295 0.691711 Cl\n0.476318 0.642311 0.420521 Cl\n0.477298 0.585305 0.038097 Cl\n0.995973 0.590194 0.769147 Cl\n0.500084 0.523295 0.808289 Cl\n0.023682 0.357689 0.920521 Cl\n0.476368 0.578038 0.342629 Cl\n0.022702 0.414695 0.538097 Cl\n0.000000 0.500000 0.000000 Cl\n0.473843 0.642150 0.117383 Cl\n0.023632 0.421962 0.842629 Cl\n0.526157 0.357850 0.882617 Cl\n0.523682 0.357689 0.579479 Cl\n0.495973 0.590194 0.730853 Cl\n0.522702 0.414695 0.961903 Cl\n0.976368 0.578038 0.157371 Cl\n0.004027 0.409806 0.230853 Cl\n0.499916 0.476705 0.191711 Cl\n0.504027 0.409806 0.269147 Cl\n0.523632 0.421962 0.657371 Cl\n0.026157 0.357850 0.617383 Cl\n0.500000 0.500000 0.500000 Cl\n0.973843 0.642150 0.382617 Cl\n0.977298 0.585305 0.461903 Cl\n",
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],
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"volume": 2275.0771380546057,
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"formula_full": "La40 C40 Cl26",
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"energy": -742.0875504400001,
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{
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