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{
"id": "mp-867741",
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"structure_string": "Li4 Cu4 F16\n1.0\n1.924709 7.467621 0.000000\n-1.924709 7.467621 0.000000\n0.000000 6.270668 10.455488\nLi Cu F\n4 4 16\ndirect\n0.198464 0.198464 0.832656 Li\n0.657555 0.657555 0.657668 Li\n0.345624 0.345624 0.337947 Li\n0.805948 0.805948 0.166877 Li\n0.036158 0.036158 0.132456 Cu\n0.137945 0.137945 0.360736 Cu\n0.862446 0.862446 0.639026 Cu\n0.965103 0.965103 0.867377 Cu\n0.073530 0.073530 0.262200 F\n0.106969 0.106969 0.738629 F\n0.196167 0.196167 0.465892 F\n0.280156 0.280156 0.216916 F\n0.171765 0.171765 0.004744 F\n0.521671 0.521671 0.146375 F\n0.348684 0.348684 0.656379 F\n0.651963 0.651963 0.343989 F\n0.474881 0.474881 0.857839 F\n0.829953 0.829953 0.997281 F\n0.719472 0.719472 0.781499 F\n0.806056 0.806056 0.532242 F\n0.002449 0.002449 0.998752 F\n0.892420 0.892420 0.259341 F\n0.000675 0.000675 0.500904 F\n0.922017 0.922017 0.742275 F\n",
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{
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"structure_string": "Tb2 Ir1 Rh1\n1.0\n0.000000 3.446099 3.446099\n3.446099 0.000000 3.446099\n3.446099 3.446099 0.000000\nTb Ir Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tb\n0.750000 0.750000 0.750000 Tb\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Rh\n",
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{
"id": "mp-1224238",
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"structure_string": "K4 Mg2 H16 S4 O24\n1.0\n5.914470 4.877722 -0.550379\n5.914470 -4.877722 -0.550379\n-0.001550 0.000000 -10.040658\nK Mg H S O\n4 2 16 4 24\ndirect\n0.095678 0.564383 0.249415 K\n0.570669 0.095119 0.246874 K\n0.904881 0.429331 0.753126 K\n0.435617 0.904322 0.750585 K\n0.000050 0.999950 0.000000 Mg\n0.500556 0.499444 0.500000 Mg\n0.219430 0.666790 0.961856 H\n0.666757 0.219723 0.961500 H\n0.780277 0.333243 0.038500 H\n0.333210 0.780570 0.038144 H\n0.055142 0.050812 0.726883 H\n0.949188 0.944858 0.273117 H\n0.924123 0.916488 0.742217 H\n0.083512 0.075877 0.257783 H\n0.285920 0.546629 0.727210 H\n0.546585 0.284220 0.727300 H\n0.715780 0.453415 0.272700 H\n0.453371 0.714080 0.272790 H\n0.186291 0.656878 0.608011 H\n0.657328 0.186394 0.607103 H\n0.813606 0.342672 0.392897 H\n0.343122 0.813709 0.391989 H\n0.795506 0.789865 0.527161 S\n0.210135 0.204494 0.472839 S\n0.295009 0.294958 0.954077 S\n0.705042 0.704991 0.045923 S\n0.828808 0.828931 0.058941 O\n0.171069 0.171192 0.941059 O\n0.983659 0.988573 0.793782 O\n0.011427 0.016341 0.206218 O\n0.307166 0.614351 0.641105 O\n0.615143 0.306181 0.641686 O\n0.693819 0.384857 0.358314 O\n0.385649 0.692834 0.358895 O\n0.335469 0.329648 0.439288 O\n0.670352 0.664531 0.560712 O\n0.216700 0.783300 0.000000 O\n0.783099 0.216901 0.000000 O\n0.219330 0.470584 0.884025 O\n0.470764 0.219230 0.884395 O\n0.780770 0.529236 0.115605 O\n0.529416 0.780670 0.115975 O\n0.318862 0.319088 0.095169 O\n0.680912 0.681138 0.904831 O\n0.963824 0.717756 0.594661 O\n0.714973 0.964326 0.581758 O\n0.035674 0.285027 0.418242 O\n0.282244 0.036176 0.405339 O\n0.829966 0.809081 0.379261 O\n0.190919 0.170034 0.620739 O\n",
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"formula_full": "K4 Mg2 H16 S4 O24",
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"energy": -289.10696078,
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{
"id": "mp-1519874",
"created_at": "2022-09-04T14:47:08.966442Z",
"structure_string": "Ca1 La1 Fe1 Bi1 O6\n1.0\n-0.000000 -4.133352 -4.133352\n4.133352 0.000000 -4.133352\n4.133352 -4.133352 0.000000\nCa La Fe Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Fe\n-0.000000 -0.000000 -0.000000 Bi\n0.738128 0.261872 0.261872 O\n0.261872 0.738128 0.738128 O\n0.738128 0.261872 0.738128 O\n0.261872 0.738128 0.261872 O\n0.738128 0.738128 0.261872 O\n0.261872 0.261872 0.738128 O\n",
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],
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"density": 6.346715730010677,
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"volume": 141.23332087382667,
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"formula_full": "Ca1 La1 Fe1 Bi1 O6",
"formula_reduced": "CaLaFeBiO6",
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"spacegroup": 216
},
{
"id": "mp-1223300",
"created_at": "2022-09-04T14:47:08.968370Z",
"structure_string": "Mg2 U4 S2 O27\n1.0\n-4.239643 -7.099453 1.049765\n-4.239643 7.099453 1.049765\n-0.067336 0.000000 -8.862877\nMg U S O\n2 4 2 27\ndirect\n0.148433 0.148433 0.206770 Mg\n0.851567 0.851567 0.793230 Mg\n0.439526 0.894339 0.169164 U\n0.894339 0.439526 0.169164 U\n0.560474 0.105661 0.830836 U\n0.105661 0.560474 0.830836 U\n0.747637 0.252363 0.500000 S\n0.252363 0.747637 0.500000 S\n0.150989 0.640127 0.086674 O\n0.640127 0.150989 0.086674 O\n0.849011 0.359873 0.913326 O\n0.359873 0.849011 0.913326 O\n0.610714 0.610714 0.737213 O\n0.389286 0.389286 0.262787 O\n0.571322 0.776502 0.135307 O\n0.776502 0.571322 0.135307 O\n0.428678 0.223498 0.864693 O\n0.223498 0.428678 0.864693 O\n0.312317 0.021838 0.223163 O\n0.021838 0.312317 0.223163 O\n0.687683 0.978162 0.776837 O\n0.978162 0.687683 0.776837 O\n0.690702 0.072859 0.397134 O\n0.072859 0.690702 0.397134 O\n0.309298 0.927141 0.602866 O\n0.927141 0.309298 0.602866 O\n0.611869 0.239136 0.599005 O\n0.239136 0.611869 0.599005 O\n0.388131 0.760864 0.400995 O\n0.760864 0.388131 0.400995 O\n0.284641 0.284641 0.465349 O\n0.715359 0.715359 0.534651 O\n0.017204 0.017204 0.387978 O\n0.982796 0.982796 0.612022 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Mg2 U4 S2 O27",
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"spacegroup": 12
},
{
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"structure_string": "Si8\n1.0\n4.934894 0.000000 0.000000\n-2.219485 4.913732 0.000000\n-2.418904 -1.422197 6.562460\nSi\n8\ndirect\n0.712803 0.047647 0.840919 Si\n0.589842 0.100007 0.255310 Si\n0.461939 0.579635 0.673823 Si\n0.173705 0.267649 0.146928 Si\n0.233739 0.141020 0.760307 Si\n0.079059 0.554145 0.356122 Si\n0.729109 0.334653 0.593695 Si\n0.074661 0.990390 0.395186 Si\n",
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{
"id": "mp-997084",
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"structure_string": "Rb1 Ag1 O2\n1.0\n3.106980 0.000000 0.000000\n0.000000 3.944050 0.000000\n0.000000 0.000000 6.061490\nRb Ag O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Rb\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.221730 O\n0.000000 0.000000 0.778270 O\n",
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{
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"structure_string": "Sm8 Zr8 O28\n1.0\n5.638674 0.000000 0.000000\n0.000000 7.983921 0.000000\n0.000000 2.044125 13.773499\nSm Zr O\n8 8 28\ndirect\n0.333645 0.861034 0.561804 Sm\n0.774924 0.765477 0.922498 Sm\n0.245566 0.714786 0.130640 Sm\n0.759871 0.641681 0.396474 Sm\n0.259871 0.358319 0.603526 Sm\n0.745566 0.285214 0.869360 Sm\n0.274924 0.234523 0.077502 Sm\n0.833645 0.138966 0.438196 Sm\n0.267028 0.925386 0.319051 Zr\n0.763414 0.971344 0.118142 Zr\n0.778170 0.588274 0.674614 Zr\n0.264859 0.530516 0.876776 Zr\n0.764859 0.469484 0.123224 Zr\n0.278170 0.411726 0.325386 Zr\n0.263414 0.028656 0.881858 Zr\n0.767028 0.074614 0.680949 Zr\n0.550585 0.920215 0.414612 O\n0.425956 0.995336 0.175497 O\n0.648075 0.828189 0.682922 O\n0.368254 0.777611 0.886695 O\n0.046399 0.856609 0.433329 O\n0.045485 0.932107 0.020479 O\n0.967191 0.864785 0.229161 O\n0.102140 0.631347 0.619445 O\n0.921784 0.578715 0.825727 O\n0.645711 0.728373 0.084971 O\n0.392994 0.675688 0.299907 O\n0.575041 0.584726 0.550351 O\n0.542128 0.444261 0.978155 O\n0.473267 0.478051 0.767910 O\n0.973267 0.521949 0.232090 O\n0.042128 0.555739 0.021845 O\n0.075041 0.415274 0.449649 O\n0.892994 0.324312 0.700093 O\n0.145711 0.271627 0.915029 O\n0.421784 0.421285 0.174273 O\n0.602140 0.368653 0.380555 O\n0.467191 0.135215 0.770839 O\n0.545485 0.067893 0.979521 O\n0.546399 0.143391 0.566671 O\n0.868254 0.222389 0.113305 O\n0.148075 0.171811 0.317078 O\n0.925956 0.004664 0.824503 O\n0.050585 0.079785 0.585388 O\n",
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"formula_full": "Sm8 Zr8 O28",
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{
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"structure_string": "Pu2 O4\n1.0\n5.079813 0.000000 0.000000\n0.000000 5.079813 0.000000\n0.000000 0.000000 3.545839\nPu O\n2 4\ndirect\n0.500000 0.500000 0.000000 Pu\n0.000000 0.000000 0.500000 Pu\n0.810694 0.810694 0.000000 O\n0.189306 0.189306 0.000000 O\n0.689306 0.310694 0.500000 O\n0.310694 0.689306 0.500000 O\n",
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{
"id": "mp-1316403",
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"structure_string": "Li16 Co2 O10 F2\n1.0\n2.464762 -4.850859 0.040901\n2.487501 1.590633 4.954458\n-5.601575 -3.671627 5.430469\nLi Co O F\n16 2 10 2\ndirect\n0.338449 0.241017 0.130610 Li\n0.857457 0.727624 0.622792 Li\n0.168522 0.601496 0.062585 Li\n0.664191 0.090636 0.567841 Li\n0.676310 0.445959 0.207840 Li\n0.200697 0.936733 0.699547 Li\n0.499389 0.152285 0.879218 Li\n0.010869 0.661325 0.362202 Li\n0.518689 0.824631 0.139530 Li\n0.023895 0.316951 0.644908 Li\n0.309207 0.551400 0.786230 Li\n0.798379 0.055584 0.284352 Li\n0.840475 0.412194 0.956068 Li\n0.349270 0.913852 0.441903 Li\n0.643037 0.768438 0.873265 Li\n0.137359 0.281617 0.379131 Li\n0.990282 0.998845 0.960836 Co\n0.493851 0.499386 0.475404 Co\n0.333529 0.525008 0.248127 O\n0.854945 0.007001 0.749565 O\n0.162547 0.294842 0.942408 O\n0.670920 0.798417 0.443756 O\n0.666017 0.155284 0.086263 O\n0.194213 0.644127 0.579280 O\n0.315006 0.840226 0.901274 O\n0.797405 0.352175 0.414546 O\n0.836811 0.704440 0.055561 O\n0.335051 0.199110 0.552552 O\n0.665723 0.492533 0.775557 F\n0.147505 0.006863 0.276846 F\n",
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{
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}