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{
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{
"id": "mp-560330",
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"structure_string": "Ba6 Fe4 Cl4 O10\n1.0\n-0.002629 -0.011159 8.778337\n8.275453 0.011164 -2.928590\n-4.129965 7.169001 -2.933983\nBa Fe Cl O\n6 4 4 10\ndirect\n0.405484 0.250001 0.655485 Ba\n0.655912 0.405913 0.249999 Ba\n0.749999 0.844371 0.094374 Ba\n0.094516 0.750000 0.844515 Ba\n0.250002 0.655628 0.405626 Ba\n0.844088 0.094086 0.750001 Ba\n0.308878 0.499010 0.999644 Fe\n0.500636 0.000991 0.309868 Fe\n0.191124 0.190764 0.190131 Fe\n0.999366 0.309237 0.500359 Fe\n0.614245 0.614224 0.614146 Cl\n0.500077 0.000097 0.885855 Cl\n0.885760 0.499903 0.999981 Cl\n0.999924 0.885775 0.500021 Cl\n0.520854 0.499735 0.999959 O\n0.500224 0.000264 0.521122 O\n0.999779 0.520916 0.500044 O\n0.979133 0.979087 0.978867 O\n0.141822 0.250001 0.391822 O\n0.249997 0.390338 0.140346 O\n0.358178 0.750001 0.108178 O\n0.390827 0.140826 0.249999 O\n0.750006 0.109659 0.359657 O\n0.109171 0.359173 0.749998 O\n",
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"formula_full": "Ba6 Fe4 Cl4 O10",
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{
"id": "mp-761911",
"created_at": "2022-09-04T14:48:22.834006Z",
"structure_string": "Li4 Cu2 P8 O24\n1.0\n6.180069 4.933942 0.000000\n-6.180069 4.933942 0.000000\n0.000000 1.301269 8.163074\nLi Cu P O\n4 2 8 24\ndirect\n0.451269 0.821630 0.948656 Li\n0.821630 0.451269 0.448656 Li\n0.165247 0.522660 0.542702 Li\n0.522660 0.165247 0.042702 Li\n0.816650 0.105305 0.746524 Cu\n0.105305 0.816650 0.246524 Cu\n0.925924 0.758775 0.688476 P\n0.758775 0.925924 0.188476 P\n0.817856 0.444165 0.921681 P\n0.444165 0.817856 0.421681 P\n0.492702 0.147768 0.582469 P\n0.147768 0.492702 0.082469 P\n0.176697 0.029660 0.819544 P\n0.029660 0.176697 0.319544 P\n0.831806 0.898264 0.641535 O\n0.967278 0.645260 0.560712 O\n0.898264 0.831806 0.141535 O\n0.645260 0.967278 0.060712 O\n0.812245 0.640971 0.850086 O\n0.640971 0.812245 0.350086 O\n0.286536 0.001020 0.953991 O\n0.789930 0.336843 0.780508 O\n0.001020 0.286536 0.453991 O\n0.385926 0.694954 0.575888 O\n0.336843 0.789930 0.280508 O\n0.694954 0.385926 0.075888 O\n0.107460 0.842744 0.755094 O\n0.326679 0.576565 0.000356 O\n0.842744 0.107460 0.255094 O\n0.576565 0.326679 0.500356 O\n0.569837 0.056529 0.717935 O\n0.021773 0.464762 0.941193 O\n0.056529 0.569837 0.217935 O\n0.464762 0.021773 0.441193 O\n0.295194 0.145198 0.658590 O\n0.145198 0.295194 0.158590 O\n0.027806 0.116777 0.853446 O\n0.116777 0.027806 0.353446 O\n",
"nsites": 38,
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"elements": [
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],
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"density": 2.62391308932125,
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"volume": 497.8185701157156,
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"formula_full": "Li4 Cu2 P8 O24",
"formula_reduced": "Li2Cu(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -270.68696907000003,
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"updated_at": "2021-11-28T01:39:09.996000Z",
"spacegroup": 9
},
{
"id": "mp-9746",
"created_at": "2022-09-04T14:48:24.444599Z",
"structure_string": "Ba6 Na2 Ir2 O12\n1.0\n4.995527 -5.126964 0.000000\n4.995527 5.126964 0.000000\n-0.266332 0.000000 7.153329\nBa Na Ir O\n6 2 2 12\ndirect\n0.750000 0.393815 0.106185 Ba\n0.106185 0.750000 0.393815 Ba\n0.393815 0.106185 0.750000 Ba\n0.250000 0.606185 0.893815 Ba\n0.893815 0.250000 0.606185 Ba\n0.606185 0.893815 0.250000 Ba\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.448767 0.766393 0.581787 O\n0.581787 0.448767 0.766393 O\n0.766393 0.581787 0.448767 O\n0.051233 0.918213 0.733607 O\n0.733607 0.051233 0.918213 O\n0.918213 0.733607 0.051233 O\n0.551233 0.233607 0.418213 O\n0.418213 0.551233 0.233607 O\n0.233607 0.418213 0.551233 O\n0.948767 0.081787 0.266393 O\n0.081787 0.266393 0.948767 O\n0.266393 0.948767 0.081787 O\n",
"nsites": 22,
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"elements": [
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"Na",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-Na-O",
"density": 6.554630730831715,
"density_atomic": 0.06004030735104918,
"volume": 366.42050933164586,
"volume_molar": 10.030163111573023,
"formula_full": "Ba6 Na2 Ir2 O12",
"formula_reduced": "Ba3NaIrO6",
"formula_anonymous": "ABC3D6",
"energy": -143.47613428,
"energy_per_atom": -6.521642467272727,
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"updated_at": "2021-11-28T01:38:59.418000Z",
"spacegroup": 167
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{
"id": "mp-684108",
"created_at": "2022-09-04T14:48:22.873097Z",
"structure_string": "Li4 Ti2 P10 O30\n1.0\n13.490894 0.000000 0.000000\n0.000000 5.205481 0.000000\n0.000000 1.939270 8.687286\nLi Ti P O\n4 2 10 30\ndirect\n0.386581 0.066287 0.896238 Li\n0.886581 0.933713 0.103762 Li\n0.613419 0.933713 0.103762 Li\n0.113419 0.066287 0.896238 Li\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.641061 0.000139 0.515838 P\n0.076377 0.343598 0.183874 P\n0.423623 0.343598 0.183874 P\n0.141061 0.999861 0.484162 P\n0.858939 0.000139 0.515838 P\n0.750000 0.455517 0.012237 P\n0.576377 0.656402 0.816126 P\n0.250000 0.544483 0.987763 P\n0.923623 0.656402 0.816126 P\n0.358939 0.999861 0.484162 P\n0.750000 0.714227 0.060930 O\n0.874198 0.291010 0.503160 O\n0.031893 0.193586 0.075418 O\n0.250000 0.805277 0.877384 O\n0.625802 0.291010 0.503160 O\n0.657491 0.445259 0.894402 O\n0.125802 0.708990 0.496840 O\n0.355265 0.141469 0.307277 O\n0.468107 0.193586 0.075418 O\n0.573919 0.858564 0.424179 O\n0.009053 0.490774 0.272197 O\n0.490947 0.490774 0.272197 O\n0.073919 0.141436 0.575821 O\n0.968107 0.806414 0.924582 O\n0.750000 0.955131 0.458811 O\n0.842509 0.445259 0.894402 O\n0.426081 0.141436 0.575821 O\n0.855265 0.858531 0.692723 O\n0.157491 0.554741 0.105598 O\n0.342509 0.554741 0.105598 O\n0.644735 0.858531 0.692723 O\n0.250000 0.044869 0.541189 O\n0.250000 0.285773 0.939070 O\n0.531893 0.806414 0.924582 O\n0.926081 0.858564 0.424179 O\n0.144735 0.141469 0.307277 O\n0.509053 0.509226 0.727803 O\n0.990947 0.509226 0.727803 O\n0.750000 0.194723 0.122616 O\n0.374198 0.708990 0.496840 O\n",
"nsites": 46,
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"elements": [
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],
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"density": 2.485636769648119,
"density_atomic": 0.07540013381151986,
"volume": 610.0784928974753,
"volume_molar": 7.986909910602731,
"formula_full": "Li4 Ti2 P10 O30",
"formula_reduced": "Li2Ti(PO3)5",
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"energy": -350.53797055,
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"spacegroup": 11
},
{
"id": "mp-769575",
"created_at": "2022-09-04T14:48:22.865700Z",
"structure_string": "Li6 Co5 P8 O28\n1.0\n6.354949 0.000000 0.000000\n-0.409596 8.465433 0.000000\n-0.056340 -3.074846 9.569971\nLi Co P O\n6 5 8 28\ndirect\n0.000000 0.500000 0.500000 Li\n0.019166 0.162463 0.609325 Li\n0.093066 0.606953 0.124155 Li\n0.500000 0.500000 0.500000 Li\n0.906934 0.393047 0.875845 Li\n0.980834 0.837537 0.390675 Li\n0.311056 0.886770 0.643951 Co\n0.357368 0.881851 0.060275 Co\n0.500000 0.500000 0.000000 Co\n0.642632 0.118149 0.939725 Co\n0.688944 0.113230 0.356049 Co\n0.151743 0.206512 0.017132 P\n0.187274 0.181141 0.311296 P\n0.263947 0.540157 0.738363 P\n0.475425 0.754163 0.320308 P\n0.524575 0.245837 0.679692 P\n0.736053 0.459843 0.261637 P\n0.812726 0.818859 0.688704 P\n0.848257 0.793488 0.982868 P\n0.043784 0.838795 0.078028 O\n0.017677 0.084733 0.369776 O\n0.069152 0.424686 0.723058 O\n0.079269 0.200613 0.168353 O\n0.222584 0.386390 0.027404 O\n0.237274 0.353415 0.409476 O\n0.257999 0.649012 0.640866 O\n0.299289 0.806712 0.423777 O\n0.336563 0.634181 0.888979 O\n0.326720 0.130339 0.650791 O\n0.326462 0.080641 0.969806 O\n0.392944 0.709220 0.166741 O\n0.384951 0.079858 0.260947 O\n0.458893 0.423119 0.668525 O\n0.541107 0.576881 0.331475 O\n0.615049 0.920142 0.739053 O\n0.607056 0.290780 0.833259 O\n0.673538 0.919359 0.030194 O\n0.673280 0.869661 0.349209 O\n0.663437 0.365819 0.111021 O\n0.700711 0.193288 0.576223 O\n0.742001 0.350988 0.359134 O\n0.762726 0.646585 0.590524 O\n0.777416 0.613610 0.972596 O\n0.920731 0.799387 0.831647 O\n0.930848 0.575314 0.276942 O\n0.982323 0.915267 0.630224 O\n0.956216 0.161205 0.921972 O\n",
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"formula_full": "Li6 Co5 P8 O28",
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{
"id": "mp-1202595",
"created_at": "2022-09-04T14:48:22.927101Z",
"structure_string": "Ca10 V6 Cl2 O24\n1.0\n5.162895 -8.942396 0.000000\n5.162895 8.942396 0.000000\n0.000000 0.000000 6.760188\nCa V Cl O\n10 6 2 24\ndirect\n0.666667 0.333333 0.503834 Ca\n0.333333 0.666667 0.003834 Ca\n0.333333 0.666667 0.496166 Ca\n0.666667 0.333333 0.996166 Ca\n0.032398 0.267099 0.750000 Ca\n0.732901 0.765299 0.750000 Ca\n0.234701 0.967602 0.750000 Ca\n0.967602 0.732901 0.250000 Ca\n0.267099 0.234701 0.250000 Ca\n0.765299 0.032398 0.250000 Ca\n0.381649 0.411766 0.750000 V\n0.588234 0.969883 0.750000 V\n0.030117 0.618351 0.750000 V\n0.618351 0.588234 0.250000 V\n0.411766 0.030117 0.250000 V\n0.969883 0.381649 0.250000 V\n0.000000 0.000000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.510631 0.351775 0.750000 O\n0.648225 0.158856 0.750000 O\n0.841144 0.489369 0.750000 O\n0.489369 0.648225 0.250000 O\n0.351775 0.841144 0.250000 O\n0.158856 0.510631 0.250000 O\n0.468131 0.608868 0.750000 O\n0.391132 0.859262 0.750000 O\n0.140738 0.531869 0.750000 O\n0.531869 0.391132 0.250000 O\n0.608868 0.140738 0.250000 O\n0.859262 0.468131 0.250000 O\n0.260880 0.347881 0.548256 O\n0.652119 0.913000 0.548256 O\n0.087000 0.739120 0.548256 O\n0.739120 0.652119 0.048256 O\n0.347881 0.087000 0.048256 O\n0.913000 0.260880 0.048256 O\n0.739120 0.652119 0.451744 O\n0.347881 0.087000 0.451744 O\n0.913000 0.260880 0.451744 O\n0.260880 0.347881 0.951744 O\n0.652119 0.913000 0.951744 O\n0.087000 0.739120 0.951744 O\n",
"nsites": 42,
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"elements": [
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"formula_full": "Ca10 V6 Cl2 O24",
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"energy": -324.29465533,
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{
"id": "mp-1019746",
"created_at": "2022-09-04T14:48:22.879135Z",
"structure_string": "K2 Ca4 Si8 O21\n1.0\n6.883231 0.000000 0.000000\n-2.357179 6.796777 0.000000\n-2.993995 -2.436127 10.655130\nK Ca Si O\n2 4 8 21\ndirect\n0.739538 0.707777 0.430403 K\n0.260462 0.292223 0.569597 K\n0.662383 0.785228 0.817009 Ca\n0.337617 0.214772 0.182991 Ca\n0.370989 0.733080 0.042711 Ca\n0.629011 0.266920 0.957289 Ca\n0.097613 0.238974 0.886692 Si\n0.902387 0.761026 0.113308 Si\n0.175541 0.901460 0.745090 Si\n0.824459 0.098540 0.254910 Si\n0.662907 0.199622 0.470788 Si\n0.337093 0.800378 0.529212 Si\n0.871717 0.470412 0.742722 Si\n0.128283 0.529588 0.257278 Si\n0.500000 0.000000 0.500000 O\n0.845782 0.344107 0.604953 O\n0.154218 0.655893 0.395047 O\n0.389226 0.911677 0.851121 O\n0.610774 0.088323 0.148879 O\n0.873963 0.123947 0.912229 O\n0.126037 0.876053 0.087771 O\n0.674477 0.693247 0.002577 O\n0.325523 0.306753 0.997423 O\n0.116537 0.104828 0.762132 O\n0.883463 0.895172 0.237868 O\n0.086889 0.454802 0.845023 O\n0.913111 0.545198 0.154977 O\n0.951634 0.715054 0.740062 O\n0.048366 0.284946 0.259938 O\n0.467653 0.686597 0.608925 O\n0.532347 0.313403 0.391075 O\n0.342438 0.585120 0.217286 O\n0.657562 0.414880 0.782714 O\n0.187328 0.880530 0.600267 O\n0.812672 0.119470 0.399733 O\n",
"nsites": 35,
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"volume": 498.48732328301804,
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"formula_full": "K2 Ca4 Si8 O21",
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{
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{
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"structure_string": "K2 Li4 U1 O6\n1.0\n3.060600 -5.301114 0.000000\n3.060600 5.301114 0.000000\n0.000000 0.000000 5.673653\nK Li U O\n2 4 1 6\ndirect\n0.333333 0.666667 0.530190 K\n0.666667 0.333333 0.469810 K\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 U\n0.672937 0.836468 0.205094 O\n0.327063 0.163532 0.794906 O\n0.836468 0.672937 0.794906 O\n0.163532 0.836468 0.205094 O\n0.836468 0.163532 0.794906 O\n0.163532 0.327063 0.205094 O\n",
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{
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"structure_string": "Li2 Mn4 P4 O16\n1.0\n9.863704 0.000000 0.000000\n0.000000 5.093571 0.000000\n0.000000 0.057828 7.083342\nLi Mn P O\n2 4 4 16\ndirect\n0.655529 0.543601 0.256543 Li\n0.155529 0.456399 0.743457 Li\n0.875270 0.026932 0.210661 Mn\n0.375270 0.973068 0.789339 Mn\n0.666931 0.563199 0.756451 Mn\n0.166931 0.436801 0.243549 Mn\n0.583660 0.064535 0.017874 P\n0.083660 0.935465 0.982126 P\n0.912092 0.557060 0.483021 P\n0.412092 0.442940 0.516979 P\n0.375428 0.144037 0.544709 O\n0.181505 0.086023 0.848391 O\n0.085512 0.055121 0.190066 O\n0.931014 0.978373 0.937593 O\n0.431014 0.021627 0.062407 O\n0.585512 0.944879 0.809934 O\n0.681505 0.913977 0.151609 O\n0.875428 0.855963 0.455291 O\n0.125464 0.644905 0.990611 O\n0.352168 0.533379 0.328574 O\n0.352612 0.584717 0.694469 O\n0.567208 0.485867 0.507269 O\n0.067208 0.514133 0.492731 O\n0.852612 0.415283 0.305531 O\n0.852168 0.466621 0.671426 O\n0.625464 0.355095 0.009389 O\n",
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}