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{
"id": "mp-754972",
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"structure_string": "Li1 Fe5 O4 F8\n1.0\n0.000000 4.940108 8.288338\n2.759105 0.000000 8.288338\n2.759105 4.940108 0.000000\nLi Fe O F\n1 5 4 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.161369 0.161369 0.838631 Fe\n0.838631 0.838631 0.161369 Fe\n0.250000 0.250000 0.250000 Fe\n0.909039 0.909039 0.590961 Fe\n0.590961 0.590961 0.909039 Fe\n0.973419 0.360915 0.630206 O\n0.360915 0.973419 0.035459 O\n0.035459 0.630206 0.360915 O\n0.630206 0.035459 0.973419 O\n0.472265 0.027735 0.472265 F\n0.027735 0.472265 0.027735 F\n0.136539 0.698866 0.779895 F\n0.698866 0.136539 0.384700 F\n0.722368 0.277632 0.722368 F\n0.384700 0.779895 0.698866 F\n0.277632 0.722368 0.277632 F\n0.779895 0.384700 0.136539 F\n",
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{
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"structure_string": "Gd12 B4 Br12\n1.0\n-5.698906 5.698906 5.698906\n5.698906 -5.698906 5.698906\n5.698906 5.698906 -5.698906\nGd B Br\n12 4 12\ndirect\n0.460460 0.480230 0.230230 Gd\n0.750000 0.230230 0.269770 Gd\n0.750000 0.019770 0.480230 Gd\n0.230230 0.460460 0.480230 Gd\n0.269770 0.750000 0.230230 Gd\n0.039540 0.269770 0.019770 Gd\n0.019770 0.039540 0.269770 Gd\n0.480230 0.750000 0.019770 Gd\n0.480230 0.230230 0.460460 Gd\n0.019770 0.480230 0.750000 Gd\n0.269770 0.019770 0.039540 Gd\n0.230230 0.269770 0.750000 Gd\n0.250000 0.250000 0.250000 B\n0.500000 0.000000 0.250000 B\n0.000000 0.250000 0.500000 B\n0.250000 0.500000 0.000000 B\n0.250000 0.757912 0.742088 Br\n0.515825 0.507912 0.757912 Br\n0.984175 0.742088 0.992088 Br\n0.742088 0.250000 0.757912 Br\n0.992088 0.984175 0.742088 Br\n0.250000 0.992088 0.507912 Br\n0.757912 0.515825 0.507912 Br\n0.507912 0.250000 0.992088 Br\n0.757912 0.742088 0.250000 Br\n0.742088 0.992088 0.984175 Br\n0.992088 0.507912 0.250000 Br\n0.507912 0.757912 0.515825 Br\n",
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"volume": 740.345553138345,
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"formula_full": "Gd12 B4 Br12",
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"formula_anonymous": "AB3C3",
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},
{
"id": "mp-1279234",
"created_at": "2022-09-04T14:43:10.346949Z",
"structure_string": "Ba4 La2 Mn4 O14\n1.0\n-4.014175 -4.014557 -0.000001\n2.006944 -2.007133 10.449012\n-4.013909 4.014291 0.000009\nBa La Mn O\n4 2 4 14\ndirect\n0.000000 0.362464 0.681239 Ba\n0.500000 0.362384 0.181198 Ba\n0.499999 0.637627 0.818810 Ba\n0.999998 0.637552 0.318768 Ba\n0.000000 0.000004 0.500001 La\n0.500001 0.000001 0.000001 La\n0.000000 0.814879 0.907452 Mn\n0.000005 0.185125 0.092543 Mn\n0.499999 0.811918 0.405979 Mn\n0.500000 0.188080 0.594023 Mn\n0.500000 0.000011 0.500007 O\n0.000000 0.000000 0.000001 O\n0.999999 0.628799 0.814438 O\n0.499999 0.627434 0.313755 O\n0.500000 0.372557 0.686242 O\n0.000001 0.371193 0.185559 O\n0.759509 0.827701 0.673304 O\n0.240476 0.827699 0.154437 O\n0.759554 0.827702 0.154407 O\n0.240458 0.827705 0.673336 O\n0.759512 0.172295 0.845547 O\n0.240503 0.172292 0.326707 O\n0.759532 0.172287 0.326671 O\n0.240456 0.172290 0.845577 O\n",
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"chemical_system": "Ba-La-Mn-O",
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"formula_full": "Ba4 La2 Mn4 O14",
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"updated_at": "2021-11-28T01:36:06.812000Z",
"spacegroup": 65
},
{
"id": "mp-672244",
"created_at": "2022-09-04T14:43:10.348826Z",
"structure_string": "Gd1 Al4 Ge2 Au1\n1.0\n11.285493 -2.259410 0.000000\n11.285493 2.259410 0.000000\n10.833149 0.000000 3.887183\nGd Al Ge Au\n1 4 2 1\ndirect\n0.500000 0.500000 0.500000 Gd\n0.692963 0.692963 0.692963 Al\n0.083519 0.083519 0.083519 Al\n0.307037 0.307037 0.307037 Al\n0.916481 0.916481 0.916481 Al\n0.776698 0.776698 0.776699 Ge\n0.223301 0.223301 0.223301 Ge\n0.000000 0.000000 0.000000 Au\n",
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"formula_full": "Gd1 Al4 Ge2 Au1",
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"formula_anonymous": "ABC2D4",
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{
"id": "mp-42091",
"created_at": "2022-09-04T14:43:10.351650Z",
"structure_string": "K6 Sn4 S6 Cl2 O24\n1.0\n7.676595 0.000000 0.000000\n0.000000 10.287507 0.000000\n0.000000 5.078479 9.080785\nK Sn S Cl O\n6 4 6 2 24\ndirect\n0.975669 0.321320 0.331579 K\n0.491083 0.328393 0.338143 K\n0.719487 0.007846 0.749439 K\n0.219487 0.992154 0.250561 K\n0.475669 0.678680 0.668421 K\n0.991083 0.671607 0.661857 K\n0.185675 0.729538 0.013333 Sn\n0.184972 0.233413 0.744769 Sn\n0.684972 0.766587 0.255231 Sn\n0.685675 0.270462 0.986667 Sn\n0.244464 0.593262 0.373099 S\n0.245597 0.389564 0.022414 S\n0.230311 0.043025 0.596308 S\n0.730311 0.956975 0.403692 S\n0.745597 0.610436 0.977586 S\n0.744464 0.406738 0.626901 S\n0.002569 0.003229 0.979251 Cl\n0.502569 0.996771 0.020749 Cl\n0.103293 0.645567 0.255078 O\n0.416773 0.629606 0.292900 O\n0.228599 0.428562 0.465573 O\n0.726793 0.329868 0.540153 O\n0.740253 0.505829 0.136934 O\n0.237746 0.474915 0.107876 O\n0.070430 0.108382 0.635237 O\n0.382904 0.095714 0.648264 O\n0.418396 0.306089 0.064469 O\n0.234268 0.106277 0.434853 O\n0.102557 0.280827 0.073198 O\n0.718463 0.120888 0.327118 O\n0.218463 0.879112 0.672882 O\n0.602557 0.719173 0.926802 O\n0.734268 0.893723 0.565147 O\n0.918396 0.693911 0.935531 O\n0.882904 0.904286 0.351736 O\n0.570430 0.891618 0.364763 O\n0.737746 0.525085 0.892124 O\n0.240253 0.494171 0.863066 O\n0.226793 0.670132 0.459847 O\n0.728599 0.571438 0.534427 O\n0.916773 0.370394 0.707100 O\n0.603293 0.354433 0.744922 O\n",
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"density_atomic": 0.058566210563403685,
"volume": 717.1370589963451,
"volume_molar": 10.282619794020036,
"formula_full": "K6 Sn4 S6 Cl2 O24",
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{
"id": "mp-1020592",
"created_at": "2022-09-04T14:43:10.370655Z",
"structure_string": "Sr8 Li4 Si8 N16 O2\n1.0\n9.374073 0.000000 0.000000\n0.000000 9.374073 0.000000\n0.000000 0.000000 5.608788\nSr Li Si N O\n8 4 8 16 2\ndirect\n0.944948 0.734668 0.500000 Sr\n0.055052 0.265332 0.500000 Sr\n0.444948 0.765332 0.000000 Sr\n0.555052 0.234668 0.000000 Sr\n0.265332 0.944948 0.500000 Sr\n0.734668 0.055052 0.500000 Sr\n0.234668 0.444948 0.000000 Sr\n0.765332 0.555052 0.000000 Sr\n0.000000 0.000000 0.182602 Li\n0.500000 0.500000 0.682602 Li\n0.000000 0.000000 0.817398 Li\n0.500000 0.500000 0.317398 Li\n0.620405 0.730853 0.500000 Si\n0.379595 0.269147 0.500000 Si\n0.120405 0.769147 0.000000 Si\n0.879595 0.230853 0.000000 Si\n0.269147 0.620405 0.500000 Si\n0.730853 0.379595 0.500000 Si\n0.230853 0.120405 0.000000 Si\n0.769147 0.879595 0.000000 Si\n0.437058 0.704548 0.500000 N\n0.562942 0.295452 0.500000 N\n0.937058 0.795452 0.000000 N\n0.062942 0.204548 0.000000 N\n0.295452 0.437058 0.500000 N\n0.704548 0.562942 0.500000 N\n0.204548 0.937058 0.000000 N\n0.795452 0.062942 0.000000 N\n0.674192 0.825808 0.250000 N\n0.325808 0.174192 0.250000 N\n0.174192 0.674192 0.750000 N\n0.825808 0.325808 0.750000 N\n0.174192 0.674192 0.250000 N\n0.825808 0.325808 0.250000 N\n0.325808 0.174192 0.750000 N\n0.674192 0.825808 0.750000 N\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Sr8 Li4 Si8 N16 O2",
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{
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"structure_string": "Mn2 Co2 B2\n1.0\n0.000000 3.526210 3.607259\n2.093162 0.000000 3.607259\n2.093162 3.526210 0.000000\nMn Co B\n2 2 2\ndirect\n0.338163 0.661837 0.338163 Mn\n0.661837 0.338163 0.661837 Mn\n0.166659 0.166659 0.833341 Co\n0.833341 0.833341 0.166659 Co\n0.750000 0.750000 0.750000 B\n0.250000 0.250000 0.250000 B\n",
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{
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{
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{
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{
"id": "mp-1217177",
"created_at": "2022-09-04T14:43:11.920943Z",
"structure_string": "Ti3 Fe1\n1.0\n-1.499694 -2.596596 0.000000\n-1.499694 2.596596 0.000000\n0.000000 0.000000 -8.041557\nTi Fe\n3 1\ndirect\n0.666816 0.333184 0.875000 Ti\n0.333246 0.666754 0.159885 Ti\n0.333246 0.666754 0.590115 Ti\n0.666692 0.333308 0.375000 Fe\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ti",
"Fe"
],
"chemical_system": "Fe-Ti",
"density": 5.288070666843926,
"density_atomic": 0.06386792598611417,
"volume": 62.62924524697513,
"volume_molar": 9.42905326424613,
"formula_full": "Ti3 Fe1",
"formula_reduced": "Ti3Fe",
"formula_anonymous": "AB3",
"energy": -31.99076479,
"energy_per_atom": -7.9976911975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.99076479,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007891,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.156000Z",
"spacegroup": 187
},
{
"id": "mp-1205714",
"created_at": "2022-09-04T14:43:10.390050Z",
"structure_string": "Rb4 P4 Pd2\n1.0\n3.328263 -7.295405 0.000000\n3.328263 7.295405 0.000000\n0.000000 0.000000 6.151838\nRb P Pd\n4 4 2\ndirect\n0.785848 0.214152 0.250000 Rb\n0.214152 0.785848 0.750000 Rb\n0.420827 0.579173 0.250000 Rb\n0.579173 0.420827 0.750000 Rb\n0.941887 0.731281 0.250000 P\n0.058113 0.268719 0.750000 P\n0.268719 0.058113 0.250000 P\n0.731281 0.941887 0.750000 P\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"P",
"Pd"
],
"chemical_system": "P-Pd-Rb",
"density": 3.771942136412299,
"density_atomic": 0.0334732645902486,
"volume": 298.74588339116434,
"volume_molar": 17.99089761252138,
"formula_full": "Rb4 P4 Pd2",
"formula_reduced": "Rb2P2Pd",
"formula_anonymous": "AB2C2",
"energy": -40.99531157999999,
"energy_per_atom": -4.099531158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.99531157999999,
"band_gap": 1.2653,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.415000Z",
"spacegroup": 63
}
]
}