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{
"id": "mp-752849",
"created_at": "2022-09-04T14:46:20.121903Z",
"structure_string": "Y4 Pb4 O14\n1.0\n0.000000 5.398209 5.398209\n5.398209 0.000000 5.398209\n5.398209 5.398209 0.000000\nY Pb O\n4 4 14\ndirect\n0.625000 0.125000 0.625000 Y\n0.625000 0.625000 0.125000 Y\n0.125000 0.625000 0.625000 Y\n0.625000 0.625000 0.625000 Y\n0.125000 0.125000 0.125000 Pb\n0.625000 0.125000 0.125000 Pb\n0.125000 0.125000 0.625000 Pb\n0.125000 0.625000 0.125000 Pb\n0.776242 0.223758 0.223758 O\n0.026242 0.473758 0.473758 O\n0.223758 0.223758 0.776242 O\n0.776242 0.776242 0.223758 O\n0.500000 0.500000 0.500000 O\n0.776242 0.223758 0.776242 O\n0.223758 0.776242 0.223758 O\n0.473758 0.026242 0.473758 O\n0.026242 0.026242 0.473758 O\n0.473758 0.473758 0.026242 O\n0.750000 0.750000 0.750000 O\n0.026242 0.473758 0.026242 O\n0.223758 0.776242 0.776242 O\n0.473758 0.026242 0.026242 O\n",
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{
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"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.975437 0.002100 -0.000806\n-2.488333 1.440797 7.745617\n-0.003801 -8.625979 -0.004675\nLi Ni P O\n4 4 4 16\ndirect\n0.651373 0.303075 0.217362 Li\n0.151186 0.302997 0.717422 Li\n0.711851 0.423537 0.570437 Li\n0.211716 0.423497 0.070509 Li\n0.022322 0.045154 0.007534 Ni\n0.840703 0.681377 0.280508 Ni\n0.521968 0.045165 0.507556 Ni\n0.340753 0.681371 0.780446 Ni\n0.301011 0.601240 0.433626 P\n0.800889 0.601221 0.933657 P\n0.062481 0.125385 0.354166 P\n0.562462 0.125276 0.854170 P\n0.401165 0.799556 0.466611 O\n0.900997 0.799478 0.966463 O\n0.463581 0.927106 0.820702 O\n0.963685 0.927136 0.320733 O\n0.438224 0.536123 0.282256 O\n0.938287 0.536150 0.782341 O\n0.391117 0.190750 0.379848 O\n0.891054 0.190496 0.879895 O\n0.972536 0.536326 0.408043 O\n0.472497 0.536218 0.907988 O\n0.924297 0.190181 0.505208 O\n0.424657 0.190097 0.005394 O\n0.969416 0.190471 0.209727 O\n0.469244 0.190494 0.709902 O\n0.393172 0.535607 0.577986 O\n0.892943 0.535688 0.078036 O\n",
"nsites": 28,
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"elements": [
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"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
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},
{
"id": "mp-1183318",
"created_at": "2022-09-04T14:46:20.196028Z",
"structure_string": "Ba1 Na1 Tl2\n1.0\n0.000000 4.116368 4.116368\n4.116368 0.000000 4.116368\n4.116368 4.116368 0.000000\nBa Na Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Na\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\n",
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"volume": 139.4994758713787,
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"formula_full": "Ba1 Na1 Tl2",
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"updated_at": "2021-11-28T01:37:23.030000Z",
"spacegroup": 225
},
{
"id": "mp-1047086",
"created_at": "2022-09-04T14:46:20.204271Z",
"structure_string": "Mo2 Ir2 O12\n1.0\n5.352964 0.000000 0.000000\n0.000000 5.274362 0.000000\n0.000000 5.273950 7.529496\nMo Ir O\n2 2 12\ndirect\n0.500000 0.000000 0.000000 Mo\n0.000000 0.000000 0.500000 Mo\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.492897 0.687751 0.251361 O\n0.212802 0.816834 0.969412 O\n0.215731 0.257755 0.530539 O\n0.715731 0.742245 0.969461 O\n0.712802 0.183166 0.530588 O\n0.992897 0.312249 0.248639 O\n0.007103 0.687751 0.751361 O\n0.287198 0.816834 0.469412 O\n0.284269 0.257755 0.030539 O\n0.787198 0.183166 0.030588 O\n0.784269 0.742245 0.469461 O\n0.507103 0.312249 0.748639 O\n",
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"density": 6.001414331957738,
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"formula_full": "Mo2 Ir2 O12",
"formula_reduced": "MoIrO6",
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"spacegroup": 14
},
{
"id": "mp-1227925",
"created_at": "2022-09-04T14:46:20.230951Z",
"structure_string": "Ca12 Zr8 Al4 Fe4 Si4 O48\n1.0\n-6.369501 6.369501 6.289541\n6.369501 -6.369501 6.289541\n6.369501 6.369501 -6.289541\nCa Zr Al Fe Si O\n12 8 4 4 4 48\ndirect\n0.499856 0.375000 0.624856 Ca\n0.750144 0.875000 0.375144 Ca\n0.625000 0.751008 0.626008 Ca\n0.125000 0.998992 0.373992 Ca\n0.498929 0.998929 0.500000 Ca\n0.751071 0.751071 0.000000 Ca\n0.248992 0.875000 0.873992 Ca\n0.001008 0.375000 0.126008 Ca\n0.125000 0.500144 0.875144 Ca\n0.625000 0.249856 0.124856 Ca\n0.248929 0.248929 0.000000 Ca\n0.001071 0.501071 0.500000 Ca\n0.877001 0.627290 0.751733 Zr\n0.374443 0.122710 0.749711 Zr\n0.372999 0.624732 0.250289 Zr\n0.875557 0.125268 0.248267 Zr\n0.375268 0.625557 0.748267 Zr\n0.874732 0.122999 0.750289 Zr\n0.372710 0.124443 0.249711 Zr\n0.877290 0.627001 0.251733 Zr\n0.999545 0.875000 0.624545 Al\n0.250455 0.375000 0.375455 Al\n0.125000 0.749545 0.124545 Al\n0.625000 0.000455 0.875455 Al\n0.750791 0.375000 0.875791 Fe\n0.499209 0.875000 0.124209 Fe\n0.625000 0.500791 0.375791 Fe\n0.125000 0.249209 0.624209 Fe\n0.500000 0.500000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.250000 0.750000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.749153 0.531297 0.836776 O\n0.555479 0.218703 0.717856 O\n0.500847 0.837624 0.282144 O\n0.694521 0.912376 0.163224 O\n0.581305 0.653886 0.377403 O\n0.668695 0.546098 0.572581 O\n0.276483 0.203902 0.622597 O\n0.973517 0.096114 0.427419 O\n0.284902 0.922245 0.544844 O\n0.377401 0.740058 0.455156 O\n0.872599 0.827755 0.862657 O\n0.965098 0.009942 0.137343 O\n0.996617 0.727505 0.663437 O\n0.185932 0.022495 0.769113 O\n0.253383 0.416820 0.230887 O\n0.064068 0.333180 0.336563 O\n0.170979 0.608862 0.128762 O\n0.079021 0.707783 0.937884 O\n0.480101 0.042217 0.871238 O\n0.769899 0.141138 0.062116 O\n0.463420 0.326067 0.951879 O\n0.374188 0.511542 0.048121 O\n0.875812 0.423933 0.637354 O\n0.786580 0.238458 0.362646 O\n0.162376 0.444521 0.663224 O\n0.087624 0.250847 0.782144 O\n0.468703 0.305479 0.217856 O\n0.781297 0.499153 0.336776 O\n0.453902 0.026483 0.122597 O\n0.346114 0.723517 0.927419 O\n0.903886 0.331305 0.877403 O\n0.796098 0.418695 0.072581 O\n0.990058 0.127401 0.955156 O\n0.172245 0.034902 0.044844 O\n0.259942 0.715098 0.637343 O\n0.077755 0.622599 0.362657 O\n0.583180 0.814068 0.836563 O\n0.666820 0.003383 0.730887 O\n0.272495 0.935932 0.269113 O\n0.977505 0.746617 0.163437 O\n0.292217 0.230101 0.371238 O\n0.391138 0.519899 0.562116 O\n0.858862 0.920979 0.628762 O\n0.957783 0.829021 0.437884 O\n0.761542 0.124188 0.548121 O\n0.576067 0.213420 0.451879 O\n0.488458 0.536580 0.862646 O\n0.673933 0.625812 0.137354 O\n",
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"density_atomic": 0.0783790910760012,
"volume": 1020.6803740863371,
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"formula_full": "Ca12 Zr8 Al4 Fe4 Si4 O48",
"formula_reduced": "Ca3Zr2AlFeSiO12",
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"energy": -669.0435544499999,
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"spacegroup": 122
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{
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"structure_string": "Ca4 Al40 Cr8\n1.0\n12.878106 0.000000 0.000000\n0.000000 12.878106 0.000000\n0.000000 0.000000 5.159161\nCa Al Cr\n4 40 8\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.518846 Ca\n0.500000 0.000000 0.481154 Ca\n0.174196 0.174196 0.000000 Al\n0.674196 0.325804 0.000000 Al\n0.325804 0.674196 0.000000 Al\n0.825804 0.825804 0.000000 Al\n0.325804 0.325804 0.000000 Al\n0.825804 0.174196 0.000000 Al\n0.174196 0.825804 0.000000 Al\n0.674196 0.674196 0.000000 Al\n0.613566 0.613566 0.500000 Al\n0.113566 0.886434 0.500000 Al\n0.886434 0.113566 0.500000 Al\n0.386434 0.386434 0.500000 Al\n0.886434 0.886434 0.500000 Al\n0.386434 0.613566 0.500000 Al\n0.613566 0.386434 0.500000 Al\n0.113566 0.113566 0.500000 Al\n0.238897 0.500000 0.748875 Al\n0.000000 0.261103 0.748875 Al\n0.000000 0.738897 0.748875 Al\n0.761103 0.500000 0.748875 Al\n0.261103 0.000000 0.251125 Al\n0.738897 0.000000 0.251125 Al\n0.500000 0.238897 0.251125 Al\n0.500000 0.761103 0.251125 Al\n0.109207 0.609207 0.036855 Al\n0.109207 0.390793 0.036855 Al\n0.890793 0.609207 0.036855 Al\n0.890793 0.390793 0.036855 Al\n0.390793 0.109207 0.963145 Al\n0.609207 0.890793 0.963145 Al\n0.609207 0.109207 0.963145 Al\n0.390793 0.890793 0.963145 Al\n0.174637 0.674637 0.481427 Al\n0.174637 0.325363 0.481427 Al\n0.825363 0.674637 0.481427 Al\n0.825363 0.325363 0.481427 Al\n0.325363 0.174637 0.518573 Al\n0.674637 0.825363 0.518573 Al\n0.674637 0.174637 0.518573 Al\n0.325363 0.825363 0.518573 Al\n0.740406 0.500000 0.253808 Cr\n0.000000 0.759594 0.253808 Cr\n0.000000 0.240406 0.253808 Cr\n0.259594 0.500000 0.253808 Cr\n0.759594 0.000000 0.746192 Cr\n0.240406 0.000000 0.746192 Cr\n0.500000 0.740406 0.746192 Cr\n0.500000 0.259594 0.746192 Cr\n",
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{
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"created_at": "2022-09-04T14:46:19.783958Z",
"structure_string": "Li1 La1 Mg14\n1.0\n6.607311 0.000000 0.000000\n-3.303656 5.722099 -0.000000\n0.000000 0.000000 10.283252\nLi La Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 Li\n0.166667 0.333333 0.625000 La\n0.167134 0.833567 0.125000 Mg\n0.176462 0.838231 0.625000 Mg\n0.666433 0.332866 0.125000 Mg\n0.661769 0.323538 0.625000 Mg\n0.666433 0.833567 0.125000 Mg\n0.661769 0.838231 0.625000 Mg\n0.335005 0.164995 0.368201 Mg\n0.335005 0.164995 0.881799 Mg\n0.335005 0.670011 0.368201 Mg\n0.335005 0.670011 0.881799 Mg\n0.829989 0.164995 0.368201 Mg\n0.829989 0.164995 0.881799 Mg\n0.833333 0.666667 0.379829 Mg\n0.833333 0.666667 0.870171 Mg\n",
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{
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"created_at": "2022-09-04T14:46:19.816389Z",
"structure_string": "Na2 Ti6 O13\n1.0\n1.880250 7.637854 0.000000\n-1.880250 7.637854 0.000000\n0.000000 1.462626 9.176156\nNa Ti O\n2 6 13\ndirect\n0.537446 0.537446 0.269696 Na\n0.462554 0.462554 0.730304 Na\n0.165813 0.165813 0.564696 Ti\n0.834187 0.834187 0.435304 Ti\n0.114797 0.114797 0.904819 Ti\n0.885203 0.885203 0.095181 Ti\n0.773136 0.773136 0.769546 Ti\n0.226864 0.226864 0.230454 Ti\n0.162383 0.162383 0.087809 O\n0.837617 0.837617 0.912191 O\n0.355892 0.355892 0.117507 O\n0.644108 0.644108 0.882493 O\n0.126447 0.126447 0.386231 O\n0.873553 0.873553 0.613769 O\n0.297598 0.297598 0.429046 O\n0.702402 0.702402 0.570954 O\n0.000000 0.000000 0.000000 O\n0.759314 0.759314 0.245898 O\n0.240686 0.240686 0.754102 O\n0.929922 0.929922 0.291966 O\n0.070078 0.070078 0.708034 O\n",
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{
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