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{
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{
"id": "mp-20752",
"created_at": "2022-09-04T14:48:12.998623Z",
"structure_string": "Ce1 Sn6 Ru4\n1.0\n-3.468173 3.468173 4.941789\n3.468173 -3.468173 4.941789\n3.468173 3.468173 -4.941789\nCe Sn Ru\n1 6 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.500000 Sn\n0.530173 0.879664 0.000000 Sn\n0.120336 0.120336 0.650508 Sn\n0.469827 0.469827 0.349492 Sn\n0.879664 0.530173 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.599507 0.247370 0.000000 Ru\n0.247370 0.599507 0.000000 Ru\n0.400493 0.400493 0.647862 Ru\n0.752630 0.752630 0.352138 Ru\n",
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{
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"structure_string": "Al2 H6\n1.0\n4.153225 -2.234409 0.000000\n4.153225 2.234409 0.000000\n2.951128 0.000000 3.678683\nAl H\n2 6\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.750000 0.378592 0.121408 H\n0.121408 0.750000 0.378592 H\n0.621408 0.878592 0.250000 H\n0.878592 0.250000 0.621408 H\n0.250000 0.621408 0.878592 H\n0.378592 0.121408 0.750000 H\n",
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},
{
"id": "mp-770408",
"created_at": "2022-09-04T14:48:13.010548Z",
"structure_string": "Rb12 Ti4 O14\n1.0\n9.755847 0.000000 0.000000\n0.000000 6.915476 0.000000\n0.000000 6.495083 9.871554\nRb Ti O\n12 4 14\ndirect\n0.784434 0.604910 0.278031 Rb\n0.648582 0.965916 0.918770 Rb\n0.526245 0.205617 0.546402 Rb\n0.026245 0.794383 0.953598 Rb\n0.284434 0.395090 0.221969 Rb\n0.148582 0.034084 0.581230 Rb\n0.851418 0.965916 0.418770 Rb\n0.715566 0.604910 0.778031 Rb\n0.973755 0.205617 0.046402 Rb\n0.473755 0.794383 0.453598 Rb\n0.351418 0.034084 0.081230 Rb\n0.215566 0.395090 0.721969 Rb\n0.861835 0.320742 0.628929 Ti\n0.361835 0.679258 0.871071 Ti\n0.638165 0.320742 0.128929 Ti\n0.138165 0.679258 0.371071 Ti\n0.000000 0.500000 0.500000 O\n0.089644 0.747665 0.204037 O\n0.291128 0.498449 0.428460 O\n0.334030 0.944115 0.867616 O\n0.834030 0.055885 0.632384 O\n0.791128 0.501551 0.071540 O\n0.589644 0.252335 0.295963 O\n0.500000 0.500000 0.000000 O\n0.410356 0.747665 0.704037 O\n0.208872 0.498449 0.928460 O\n0.165970 0.944115 0.367616 O\n0.665970 0.055885 0.132384 O\n0.708872 0.501551 0.571540 O\n0.910356 0.252335 0.795963 O\n",
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"elements": [
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"chemical_system": "O-Rb-Ti",
"density": 3.593044155211269,
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"volume": 665.9974781995325,
"volume_molar": 13.369101865075386,
"formula_full": "Rb12 Ti4 O14",
"formula_reduced": "Rb6Ti2O7",
"formula_anonymous": "A2B6C7",
"energy": -187.89553231,
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"spacegroup": 14
},
{
"id": "mp-1025390",
"created_at": "2022-09-04T14:48:13.013527Z",
"structure_string": "La2 Si4 Ag2\n1.0\n2.181041 -8.829628 0.000000\n2.181041 8.829628 0.000000\n0.000000 0.000000 4.283784\nLa Si Ag\n2 4 2\ndirect\n0.598091 0.401909 0.250000 La\n0.401909 0.598091 0.750000 La\n0.967345 0.032655 0.250000 Si\n0.032655 0.967345 0.750000 Si\n0.834484 0.165516 0.250000 Si\n0.165516 0.834484 0.750000 Si\n0.251944 0.748056 0.250000 Ag\n0.748056 0.251944 0.750000 Ag\n",
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"density": 6.09787633410253,
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"volume": 164.9923455285299,
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"formula_full": "La2 Si4 Ag2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:33.230000Z",
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{
"id": "mp-778246",
"created_at": "2022-09-04T14:48:13.015184Z",
"structure_string": "Li4 Mn4 P6 O24\n1.0\n4.343832 7.421385 0.000000\n-4.343832 7.421385 0.000000\n0.000000 5.188258 7.108392\nLi Mn P O\n4 4 6 24\ndirect\n0.325755 0.174254 0.552904 Li\n0.825746 0.674245 0.947096 Li\n0.174254 0.325755 0.052904 Li\n0.674245 0.825746 0.447096 Li\n0.861436 0.359614 0.855475 Mn\n0.640386 0.138564 0.644525 Mn\n0.359614 0.861436 0.355475 Mn\n0.138564 0.640386 0.144525 Mn\n0.532752 0.467248 0.250000 P\n0.467248 0.532752 0.750000 P\n0.248118 0.039539 0.963912 P\n0.960461 0.751882 0.536088 P\n0.039539 0.248118 0.463912 P\n0.751882 0.960461 0.036088 P\n0.488268 0.361272 0.718813 O\n0.867983 0.204590 0.504183 O\n0.720737 0.455824 0.078676 O\n0.707396 0.967921 0.883145 O\n0.361272 0.488268 0.218813 O\n0.544176 0.279263 0.421324 O\n0.082024 0.229685 0.942905 O\n0.414510 0.057198 0.769980 O\n0.770315 0.917976 0.557095 O\n0.032079 0.292604 0.616855 O\n0.057198 0.414510 0.269980 O\n0.795410 0.132017 0.995817 O\n0.204590 0.867983 0.004183 O\n0.942802 0.585490 0.730020 O\n0.967921 0.707396 0.383145 O\n0.229685 0.082024 0.442905 O\n0.585490 0.942802 0.230020 O\n0.917976 0.770315 0.057095 O\n0.455824 0.720737 0.578676 O\n0.638728 0.511732 0.781187 O\n0.292604 0.032079 0.116855 O\n0.279263 0.544176 0.921324 O\n0.132017 0.795410 0.495817 O\n0.511732 0.638728 0.281187 O\n",
"nsites": 38,
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"elements": [
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],
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"density": 2.961384615150517,
"density_atomic": 0.08291330923856659,
"volume": 458.3100149900246,
"volume_molar": 7.263177426283259,
"formula_full": "Li4 Mn4 P6 O24",
"formula_reduced": "Li2Mn2(PO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -288.82985865,
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"spacegroup": 15
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{
"id": "mp-780413",
"created_at": "2022-09-04T14:48:14.497678Z",
"structure_string": "Na12 Co4 B8 S2 O32\n1.0\n0.000000 6.916726 6.916726\n6.916726 0.000000 6.916726\n6.916726 6.916726 0.000000\nNa Co B S O\n12 4 8 2 32\ndirect\n0.218307 0.218307 0.781693 Na\n0.781693 0.218307 0.218307 Na\n0.218307 0.781693 0.218307 Na\n0.781693 0.218307 0.781693 Na\n0.468307 0.468307 0.031693 Na\n0.031693 0.468307 0.468307 Na\n0.218307 0.781693 0.781693 Na\n0.781693 0.781693 0.218307 Na\n0.468307 0.031693 0.468307 Na\n0.031693 0.468307 0.031693 Na\n0.031693 0.031693 0.468307 Na\n0.468307 0.031693 0.031693 Na\n0.625000 0.125000 0.625000 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.625000 0.125000 Co\n0.625000 0.625000 0.625000 Co\n0.415776 0.415776 0.415776 B\n0.752672 0.415776 0.415776 B\n0.415776 0.415776 0.752672 B\n0.415776 0.752672 0.415776 B\n0.834224 0.497328 0.834224 B\n0.834224 0.834224 0.497328 B\n0.497328 0.834224 0.834224 B\n0.834224 0.834224 0.834224 B\n0.250000 0.250000 0.250000 S\n0.000000 0.000000 0.000000 S\n0.187510 0.187510 0.187510 O\n0.187510 0.187510 0.437470 O\n0.437470 0.187510 0.187510 O\n0.187510 0.437470 0.187510 O\n0.445845 0.257947 0.534077 O\n0.534077 0.445845 0.257947 O\n0.762131 0.257947 0.445845 O\n0.257947 0.534077 0.445845 O\n0.534077 0.257947 0.762131 O\n0.257947 0.445845 0.762131 O\n0.762131 0.534077 0.257947 O\n0.762131 0.445845 0.534077 O\n0.445845 0.762131 0.257947 O\n0.445845 0.534077 0.762131 O\n0.257947 0.762131 0.534077 O\n0.715923 0.487869 0.804155 O\n0.534077 0.762131 0.445845 O\n0.992053 0.487869 0.715923 O\n0.804155 0.715923 0.487869 O\n0.804155 0.487869 0.992053 O\n0.487869 0.804155 0.715923 O\n0.487869 0.715923 0.992053 O\n0.992053 0.804155 0.487869 O\n0.715923 0.992053 0.487869 O\n0.992053 0.715923 0.804155 O\n0.487869 0.992053 0.804155 O\n0.715923 0.804155 0.992053 O\n0.804155 0.992053 0.715923 O\n0.062490 0.812530 0.062490 O\n0.062490 0.062490 0.812530 O\n0.812530 0.062490 0.062490 O\n0.062490 0.062490 0.062490 O\n",
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"spacegroup": 203
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{
"id": "mp-1028663",
"created_at": "2022-09-04T14:48:14.498823Z",
"structure_string": "W4 Se4 S4\n1.0\n1.627162 -2.818327 0.000000\n1.627162 2.818327 0.000000\n0.000000 0.000000 36.894026\nW Se S\n4 4 4\ndirect\n0.333333 0.666667 0.718172 W\n0.333333 0.666667 0.093929 W\n0.666667 0.333333 0.906071 W\n0.666667 0.333333 0.281828 W\n0.333333 0.666667 0.328076 Se\n0.666667 0.333333 0.671924 Se\n0.666667 0.333333 0.764430 Se\n0.333333 0.666667 0.235570 Se\n0.333333 0.666667 0.948043 S\n0.666667 0.333333 0.051957 S\n0.666667 0.333333 0.135902 S\n0.333333 0.666667 0.864098 S\n",
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{
"id": "mp-1036211",
"created_at": "2022-09-04T14:48:14.534825Z",
"structure_string": "Ba1 Mg14 Mn1 O16\n1.0\n4.519674 0.000000 0.000000\n0.000000 8.762753 0.000000\n0.000000 0.000000 8.798146\nBa Mg Mn O\n1 14 1 16\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.236717 Mg\n0.500000 0.000000 0.763283 Mg\n0.500000 0.500000 0.247580 Mg\n0.500000 0.500000 0.752420 Mg\n0.500000 0.254145 0.000000 Mg\n0.500000 0.264455 0.500000 Mg\n0.500000 0.745855 0.000000 Mg\n0.500000 0.735545 0.500000 Mg\n0.000000 0.260634 0.242136 Mg\n0.000000 0.260634 0.757864 Mg\n0.000000 0.739366 0.242136 Mg\n0.000000 0.739366 0.757864 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.264665 0.000000 O\n0.000000 0.281022 0.500000 O\n0.000000 0.735335 0.000000 O\n0.000000 0.718978 0.500000 O\n0.500000 0.250537 0.249303 O\n0.500000 0.250537 0.750697 O\n0.500000 0.749463 0.249303 O\n0.500000 0.749463 0.750697 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.224613 O\n0.000000 0.000000 0.775387 O\n0.000000 0.500000 0.244359 O\n0.000000 0.500000 0.755641 O\n",
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{
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