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{
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"results": [
{
"id": "mp-675299",
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"structure_string": "Ca8 Si4 O16\n1.0\n2.740626 8.295257 0.000000\n-2.740626 8.295257 0.000000\n0.000000 5.724350 8.262791\nCa Si O\n8 4 16\ndirect\n0.306361 0.873587 0.342825 Ca\n0.873587 0.306361 0.842825 Ca\n0.500000 0.000000 0.500000 Ca\n0.257858 0.742142 0.750000 Ca\n0.126413 0.693639 0.157175 Ca\n0.000000 0.500000 0.000000 Ca\n0.742142 0.257858 0.250000 Ca\n0.693639 0.126413 0.657175 Ca\n0.602477 0.100767 0.074268 Si\n0.899233 0.397523 0.425732 Si\n0.100767 0.602477 0.574268 Si\n0.397523 0.899233 0.925732 Si\n0.881092 0.968950 0.937501 O\n0.031050 0.118908 0.562499 O\n0.079790 0.441842 0.353443 O\n0.558158 0.920210 0.146557 O\n0.907567 0.343405 0.284014 O\n0.656595 0.092433 0.215986 O\n0.368314 0.412309 0.986108 O\n0.587691 0.631686 0.513892 O\n0.412309 0.368314 0.486108 O\n0.631686 0.587691 0.013892 O\n0.343405 0.907567 0.784014 O\n0.092433 0.656595 0.715986 O\n0.441842 0.079790 0.853443 O\n0.920210 0.558158 0.646557 O\n0.968950 0.881092 0.437501 O\n0.118908 0.031050 0.062499 O\n",
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{
"id": "mp-1213418",
"created_at": "2022-09-04T14:44:03.353244Z",
"structure_string": "Cs2 Ho2 Nb12 Br36\n1.0\n4.966340 -8.601953 0.000000\n4.966340 8.601953 0.000000\n0.000000 0.000000 18.544895\nCs Ho Nb Br\n2 2 12 36\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.666667 0.333333 0.750000 Ho\n0.333333 0.666667 0.250000 Ho\n0.850425 0.038824 0.565043 Nb\n0.149575 0.961176 0.434957 Nb\n0.961176 0.811601 0.565043 Nb\n0.850425 0.811601 0.934957 Nb\n0.038824 0.188399 0.434957 Nb\n0.149575 0.188399 0.065043 Nb\n0.188399 0.149575 0.565043 Nb\n0.961176 0.149575 0.934957 Nb\n0.811601 0.850425 0.434957 Nb\n0.038824 0.850425 0.065043 Nb\n0.188399 0.038824 0.934957 Nb\n0.811601 0.961176 0.065043 Nb\n0.636686 0.086226 0.661760 Br\n0.363314 0.913774 0.338240 Br\n0.913774 0.550460 0.661760 Br\n0.636686 0.550460 0.838240 Br\n0.086226 0.449540 0.338240 Br\n0.363314 0.449540 0.161760 Br\n0.449540 0.363314 0.661760 Br\n0.913774 0.363314 0.838240 Br\n0.550460 0.636686 0.338240 Br\n0.086226 0.636686 0.161760 Br\n0.449540 0.086226 0.838240 Br\n0.550460 0.913774 0.161760 Br\n0.046684 0.232314 0.659471 Br\n0.953316 0.767686 0.340529 Br\n0.767686 0.814370 0.659471 Br\n0.046684 0.814370 0.840529 Br\n0.232314 0.185630 0.340529 Br\n0.953316 0.185630 0.159471 Br\n0.185630 0.953316 0.659471 Br\n0.767686 0.953316 0.840529 Br\n0.814370 0.046684 0.340529 Br\n0.232314 0.046684 0.159471 Br\n0.185630 0.232314 0.840529 Br\n0.814370 0.767686 0.159471 Br\n0.276641 0.416017 0.501111 Br\n0.723359 0.583983 0.498889 Br\n0.583983 0.860625 0.501111 Br\n0.276641 0.860625 0.998889 Br\n0.416017 0.139375 0.498889 Br\n0.723359 0.139375 0.001111 Br\n0.139375 0.723359 0.501111 Br\n0.583983 0.723359 0.998889 Br\n0.860625 0.276641 0.498889 Br\n0.416017 0.276641 0.001111 Br\n0.139375 0.416017 0.998889 Br\n0.860625 0.583983 0.001111 Br\n",
"nsites": 52,
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"Nb",
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"density": 4.807271713603186,
"density_atomic": 0.03281825275928406,
"volume": 1584.4841095414367,
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"formula_full": "Cs2 Ho2 Nb12 Br36",
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"updated_at": "2021-11-28T01:36:37.115000Z",
"spacegroup": 163
},
{
"id": "mp-557517",
"created_at": "2022-09-04T14:43:40.718364Z",
"structure_string": "Tb6 Cu2 Ge2 S14\n1.0\n4.954832 -8.582020 0.000000\n4.954832 8.582020 0.000000\n0.000000 0.000000 5.840757\nTb Cu Ge S\n6 2 2 14\ndirect\n0.132780 0.775557 0.755271 Tb\n0.224443 0.357223 0.755271 Tb\n0.775557 0.642777 0.255271 Tb\n0.642777 0.867220 0.755271 Tb\n0.357223 0.132780 0.255271 Tb\n0.867220 0.224443 0.255271 Tb\n0.000000 0.000000 0.687560 Cu\n0.000000 0.000000 0.187560 Cu\n0.666667 0.333333 0.835863 Ge\n0.333333 0.666667 0.335863 Ge\n0.901437 0.480483 0.997343 S\n0.333333 0.666667 0.958063 S\n0.159582 0.258422 0.216325 S\n0.480483 0.579047 0.497343 S\n0.098563 0.519517 0.497343 S\n0.258422 0.098840 0.716325 S\n0.420953 0.901437 0.497343 S\n0.901160 0.159582 0.716325 S\n0.741578 0.901160 0.216325 S\n0.519517 0.420953 0.997343 S\n0.098840 0.840418 0.216325 S\n0.666667 0.333333 0.458063 S\n0.579047 0.098563 0.997343 S\n0.840418 0.741578 0.716325 S\n",
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"volume": 496.7267973205986,
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"formula_full": "Tb6 Cu2 Ge2 S14",
"formula_reduced": "Tb3CuGeS7",
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"energy": -144.76913713,
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"updated_at": "2021-11-28T01:36:17.970000Z",
"spacegroup": 173
},
{
"id": "mp-1176751",
"created_at": "2022-09-04T14:43:39.004694Z",
"structure_string": "Li2 Fe4 O4 F6\n1.0\n2.589021 4.996187 0.000000\n-2.589021 4.996187 0.000000\n0.000000 2.699857 6.502839\nLi Fe O F\n2 4 4 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.376602 0.396057 0.699803 Fe\n0.396057 0.376602 0.199803 Fe\n0.603943 0.623398 0.800197 Fe\n0.623398 0.603943 0.300197 Fe\n0.279656 0.559134 0.936795 O\n0.559134 0.279656 0.436795 O\n0.440866 0.720344 0.563205 O\n0.720344 0.440866 0.063205 O\n0.953820 0.649330 0.658703 F\n0.350670 0.046180 0.841297 F\n0.649330 0.953820 0.158703 F\n0.046180 0.350670 0.341297 F\n0.795121 0.204879 0.750000 F\n0.204879 0.795121 0.250000 F\n",
"nsites": 16,
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"elements": [
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"F"
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"chemical_system": "F-Fe-Li-O",
"density": 4.098750693927347,
"density_atomic": 0.09510705352909726,
"volume": 168.23147607138227,
"volume_molar": 6.331960182277724,
"formula_full": "Li2 Fe4 O4 F6",
"formula_reduced": "LiFe2O2F3",
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"energy": -99.58170159,
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"spacegroup": 15
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{
"id": "mp-29109",
"created_at": "2022-09-04T14:44:03.673974Z",
"structure_string": "Si8 I24\n1.0\n8.502995 0.000000 0.000000\n0.000000 13.284854 0.000000\n0.000000 0.000000 14.725515\nSi I\n8 24\ndirect\n0.280574 0.750000 0.603781 Si\n0.780574 0.250000 0.896219 Si\n0.719426 0.250000 0.396219 Si\n0.219426 0.750000 0.103781 Si\n0.549257 0.750000 0.646613 Si\n0.049257 0.250000 0.853387 Si\n0.450743 0.250000 0.353387 Si\n0.950743 0.750000 0.146613 Si\n0.270013 0.597566 0.013531 I\n0.770013 0.402434 0.486469 I\n0.729987 0.097566 0.986469 I\n0.229987 0.902434 0.513531 I\n0.729987 0.402434 0.986469 I\n0.229987 0.597566 0.513531 I\n0.270013 0.902434 0.013531 I\n0.770013 0.097566 0.486469 I\n0.791052 0.750000 0.006946 I\n0.291052 0.250000 0.493054 I\n0.208948 0.250000 0.993054 I\n0.708948 0.750000 0.506946 I\n0.382108 0.750000 0.241799 I\n0.882108 0.250000 0.258201 I\n0.617892 0.250000 0.758201 I\n0.117892 0.750000 0.741799 I\n0.396729 0.098021 0.263039 I\n0.896729 0.901979 0.236961 I\n0.603271 0.598021 0.736961 I\n0.103271 0.401979 0.763039 I\n0.603271 0.901979 0.736961 I\n0.103271 0.098021 0.763039 I\n0.396729 0.401979 0.263039 I\n0.896729 0.598021 0.236961 I\n",
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"updated_at": "2021-11-28T01:36:21.479000Z",
"spacegroup": 62
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{
"id": "mp-859106",
"created_at": "2022-09-04T14:44:03.749513Z",
"structure_string": "Li6 Ni4 P14 O42\n1.0\n6.867129 0.000000 0.000000\n2.555764 6.447266 0.000000\n3.200566 0.048501 18.230005\nLi Ni P O\n6 4 14 42\ndirect\n0.276293 0.209447 0.244123 Li\n0.437221 0.735910 0.449088 Li\n0.811481 0.113511 0.124068 Li\n0.188519 0.886489 0.875932 Li\n0.562779 0.264090 0.550912 Li\n0.723707 0.790553 0.755877 Li\n0.619555 0.172585 0.382528 Ni\n0.331658 0.880132 0.127036 Ni\n0.668342 0.119868 0.872964 Ni\n0.380445 0.827415 0.617472 Ni\n0.306766 0.272800 0.025338 P\n0.203249 0.222393 0.502622 P\n0.989575 0.325131 0.927337 P\n0.089540 0.581526 0.601498 P\n0.051425 0.891313 0.282640 P\n0.343082 0.160273 0.733127 P\n0.457953 0.544189 0.251849 P\n0.542047 0.455811 0.748151 P\n0.656918 0.839727 0.266873 P\n0.948575 0.108687 0.717360 P\n0.910460 0.418474 0.398502 P\n0.010425 0.674869 0.072663 P\n0.796751 0.777607 0.497378 P\n0.693234 0.727200 0.974662 P\n0.111611 0.236302 0.998093 O\n0.994475 0.271072 0.467106 O\n0.317187 0.176840 0.100762 O\n0.065090 0.358873 0.330269 O\n0.236985 0.520599 0.031410 O\n0.053565 0.862618 0.094389 O\n0.105795 0.352116 0.577811 O\n0.286323 0.992935 0.517736 O\n0.088779 0.222846 0.744813 O\n0.504592 0.208238 0.970100 O\n0.128601 0.008996 0.219413 O\n0.251851 0.701025 0.305795 O\n0.353494 0.315621 0.458217 O\n0.100484 0.436699 0.875711 O\n0.318699 0.568924 0.592891 O\n0.419520 0.583813 0.174000 O\n0.445728 0.071938 0.656510 O\n0.428021 0.034255 0.797972 O\n0.067938 0.983968 0.650772 O\n0.507280 0.326448 0.281035 O\n0.353561 0.387098 0.732787 O\n0.646439 0.612902 0.267213 O\n0.492720 0.673552 0.718965 O\n0.932062 0.016032 0.349228 O\n0.571979 0.965745 0.202028 O\n0.554272 0.928062 0.343490 O\n0.580480 0.416187 0.826000 O\n0.681301 0.431076 0.407109 O\n0.899516 0.563301 0.124289 O\n0.646506 0.684379 0.541783 O\n0.748149 0.298975 0.694205 O\n0.871399 0.991004 0.780587 O\n0.495408 0.791762 0.029900 O\n0.911221 0.777154 0.255187 O\n0.713677 0.007065 0.482264 O\n0.894205 0.647884 0.422189 O\n0.946435 0.137382 0.905611 O\n0.763015 0.479401 0.968590 O\n0.934910 0.641127 0.669731 O\n0.682813 0.823160 0.899238 O\n0.005525 0.728928 0.532894 O\n0.888389 0.763698 0.001907 O\n",
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"formula_full": "Li6 Ni4 P14 O42",
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{
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"structure_string": "Se32\n1.0\n8.485871 0.000000 0.000000\n0.000000 10.236324 0.000000\n0.000000 1.233740 13.584402\nSe\n32\ndirect\n0.679579 0.423879 0.414650 Se\n0.179579 0.576121 0.085350 Se\n0.320421 0.576121 0.585350 Se\n0.820421 0.423879 0.914650 Se\n0.765988 0.246549 0.524163 Se\n0.265988 0.753451 0.975837 Se\n0.234012 0.753451 0.475837 Se\n0.734012 0.246549 0.024163 Se\n0.597692 0.232610 0.663459 Se\n0.097692 0.767390 0.836541 Se\n0.402308 0.767390 0.336541 Se\n0.902308 0.232610 0.163459 Se\n0.414730 0.062786 0.644914 Se\n0.914730 0.937214 0.855086 Se\n0.585270 0.937214 0.355086 Se\n0.085270 0.062786 0.144914 Se\n0.176500 0.161333 0.586701 Se\n0.676500 0.838667 0.913299 Se\n0.823500 0.838667 0.413299 Se\n0.323500 0.161333 0.086701 Se\n0.166787 0.153000 0.413532 Se\n0.666787 0.847000 0.086468 Se\n0.833213 0.847000 0.586468 Se\n0.333213 0.153000 0.913532 Se\n0.252735 0.358504 0.340060 Se\n0.752735 0.641496 0.159940 Se\n0.747265 0.641496 0.659940 Se\n0.247265 0.358504 0.840060 Se\n0.520220 0.336863 0.294357 Se\n0.020220 0.663137 0.205643 Se\n0.479780 0.663137 0.705643 Se\n0.979780 0.336863 0.794357 Se\n",
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{
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{
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"structure_string": "Cs8 P4 Se18\n1.0\n5.472958 5.213143 0.000000\n-5.472958 5.213143 0.000000\n0.000000 1.353959 20.076973\nCs P Se\n8 4 18\ndirect\n0.716929 0.215873 0.474693 Cs\n0.283071 0.784127 0.525307 Cs\n0.784127 0.283071 0.025307 Cs\n0.563092 0.756733 0.174426 Cs\n0.243267 0.436908 0.325574 Cs\n0.756733 0.563092 0.674426 Cs\n0.215873 0.716929 0.974693 Cs\n0.436908 0.243267 0.825574 Cs\n0.732097 0.746953 0.376771 P\n0.253047 0.267903 0.123229 P\n0.746953 0.732097 0.876771 P\n0.267903 0.253047 0.623229 P\n0.111917 0.505870 0.144580 Se\n0.888083 0.494130 0.855420 Se\n0.508300 0.751711 0.820361 Se\n0.505870 0.111917 0.644580 Se\n0.751711 0.508300 0.320361 Se\n0.494130 0.888083 0.355420 Se\n0.248289 0.491700 0.679639 Se\n0.015332 0.060136 0.650576 Se\n0.281596 0.208769 0.016804 Se\n0.984668 0.939864 0.349424 Se\n0.791231 0.718404 0.483196 Se\n0.939864 0.984668 0.849424 Se\n0.491700 0.248289 0.179639 Se\n0.718404 0.791231 0.983196 Se\n0.060136 0.015332 0.150576 Se\n0.906026 0.093974 0.250000 Se\n0.208769 0.281596 0.516804 Se\n0.093974 0.906026 0.750000 Se\n",
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{
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{
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"structure_string": "Na8 Si6 Sn4 O24\n1.0\n7.863479 -4.581033 0.000000\n7.863479 4.581033 0.000000\n5.194704 0.000000 7.472297\nNa Si Sn O\n8 6 4 24\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.383176 0.116824 Na\n0.383176 0.116824 0.750000 Na\n0.116824 0.750000 0.383176 Na\n0.883176 0.250000 0.616824 Na\n0.500000 0.500000 0.500000 Na\n0.616824 0.883176 0.250000 Na\n0.250000 0.616824 0.883176 Na\n0.455691 0.750000 0.044309 Si\n0.250000 0.955691 0.544309 Si\n0.544309 0.250000 0.955691 Si\n0.044309 0.455691 0.750000 Si\n0.955691 0.544309 0.250000 Si\n0.750000 0.044309 0.455691 Si\n0.646635 0.646635 0.646635 Sn\n0.146635 0.146635 0.146635 Sn\n0.853365 0.853365 0.853365 Sn\n0.353365 0.353365 0.353365 Sn\n0.280843 0.130207 0.519940 O\n0.730252 0.077939 0.935712 O\n0.922061 0.064288 0.269748 O\n0.980060 0.369793 0.219157 O\n0.630207 0.780843 0.019940 O\n0.780843 0.019940 0.630207 O\n0.369793 0.219157 0.980060 O\n0.219157 0.980060 0.369793 O\n0.422061 0.769748 0.564288 O\n0.564288 0.422061 0.769748 O\n0.077939 0.935712 0.730252 O\n0.719157 0.869793 0.480060 O\n0.230252 0.435712 0.577939 O\n0.935712 0.730252 0.077939 O\n0.577939 0.230252 0.435712 O\n0.519940 0.280843 0.130207 O\n0.130207 0.519940 0.280843 O\n0.269748 0.922061 0.064288 O\n0.435712 0.577939 0.230252 O\n0.769748 0.564288 0.422061 O\n0.064288 0.269748 0.922061 O\n0.869793 0.480060 0.719157 O\n0.480060 0.719157 0.869793 O\n0.019940 0.630207 0.780843 O\n",
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{
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"structure_string": "Li6 P1 Br1 O5\n1.0\n0.000000 4.200380 4.200380\n4.200380 0.000000 4.200380\n4.200380 4.200380 0.000000\nLi P Br O\n6 1 1 5\ndirect\n0.981908 0.518092 0.981908 Li\n0.518092 0.981908 0.981908 Li\n0.518092 0.518092 0.981908 Li\n0.518092 0.981908 0.518092 Li\n0.981908 0.981908 0.518092 Li\n0.981908 0.518092 0.518092 Li\n0.500000 0.500000 0.500000 P\n0.000000 0.000000 0.000000 Br\n0.822303 0.392566 0.392566 O\n0.392566 0.822303 0.392566 O\n0.392566 0.392566 0.392566 O\n0.392566 0.392566 0.822303 O\n0.750000 0.750000 0.750000 O\n",
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}