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{
"id": "mp-1186182",
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"structure_string": "Np3 Cd1\n1.0\n-2.277525 2.277525 4.652071\n2.277525 -2.277525 4.652071\n2.277525 2.277525 -4.652071\nNp Cd\n3 1\ndirect\n0.750000 0.250000 0.500000 Np\n0.250000 0.750000 0.500000 Np\n0.500000 0.500000 0.000000 Np\n0.000000 0.000000 0.000000 Cd\n",
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{
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"structure_string": "Ba4 Pr1 Y1 Cu6 O14\n1.0\n3.885379 0.000000 0.000000\n0.000000 7.882745 0.000000\n0.000000 0.000000 11.875284\nBa Pr Y Cu O\n4 1 1 6 14\ndirect\n0.500000 0.000000 0.180885 Ba\n0.500000 0.500000 0.179671 Ba\n0.500000 0.000000 0.819115 Ba\n0.500000 0.500000 0.820329 Ba\n0.500000 0.500000 0.500000 Pr\n0.500000 0.000000 0.500000 Y\n0.000000 0.246720 0.348536 Cu\n0.000000 0.753280 0.348536 Cu\n0.000000 0.246720 0.651464 Cu\n0.000000 0.753280 0.651464 Cu\n0.000000 0.249725 0.000000 Cu\n0.000000 0.750275 0.000000 Cu\n0.000000 0.000000 0.379696 O\n0.000000 0.500000 0.369352 O\n0.000000 0.000000 0.620304 O\n0.000000 0.500000 0.630648 O\n0.000000 0.249370 0.157786 O\n0.000000 0.750630 0.157786 O\n0.000000 0.249370 0.842214 O\n0.000000 0.750630 0.842214 O\n0.000000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.758248 0.374682 O\n0.500000 0.241752 0.374682 O\n0.500000 0.758248 0.625318 O\n0.500000 0.241752 0.625318 O\n",
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"spacegroup": 47
},
{
"id": "mp-1221662",
"created_at": "2022-09-04T14:47:28.972413Z",
"structure_string": "Mn1 Al2 Cr3\n1.0\n2.916838 0.000000 0.000000\n0.000000 2.916838 0.000000\n0.000000 0.000000 8.714386\nMn Al Cr\n1 2 3\ndirect\n0.500000 0.500000 0.178641 Mn\n0.000000 0.000000 0.002171 Al\n0.500000 0.500000 0.499336 Al\n0.000000 0.000000 0.685412 Cr\n0.000000 0.000000 0.318187 Cr\n0.500000 0.500000 0.816253 Cr\n",
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"spacegroup": 99
},
{
"id": "mp-1094535",
"created_at": "2022-09-04T14:47:28.975005Z",
"structure_string": "Mg4 Sn2\n1.0\n1.694570 -8.022823 0.000000\n1.694570 8.022823 0.000000\n0.000000 0.000000 5.371678\nMg Sn\n4 2\ndirect\n0.110126 0.889874 0.250000 Mg\n0.445662 0.554338 0.250000 Mg\n0.554338 0.445662 0.750000 Mg\n0.889874 0.110126 0.750000 Mg\n0.780350 0.219650 0.250000 Sn\n0.219650 0.780350 0.750000 Sn\n",
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"volume": 146.05845134695565,
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"formula_full": "Mg4 Sn2",
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{
"id": "mp-1215384",
"created_at": "2022-09-04T14:47:28.988007Z",
"structure_string": "Zr3 Ti1 Cu2\n1.0\n3.174565 0.000000 0.000000\n0.000000 3.174565 0.000000\n0.000000 0.000000 11.110884\nZr Ti Cu\n3 1 2\ndirect\n0.000000 0.000000 0.653548 Zr\n0.000000 0.000000 0.328699 Zr\n0.500000 0.500000 0.851403 Zr\n0.500000 0.500000 0.150886 Ti\n0.000000 0.000000 0.021344 Cu\n0.500000 0.500000 0.494119 Cu\n",
"nsites": 6,
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"updated_at": "2021-11-28T01:38:13.336000Z",
"spacegroup": 99
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{
"id": "mp-1046590",
"created_at": "2022-09-04T14:47:28.991902Z",
"structure_string": "Mg2 Ti8 O12\n1.0\n1.471411 -4.947502 0.000000\n1.471411 4.947502 0.000000\n0.000000 0.000000 14.962033\nMg Ti O\n2 8 12\ndirect\n0.341996 0.658004 0.750000 Mg\n0.658004 0.341996 0.250000 Mg\n0.146509 0.853491 0.039686 Ti\n0.597704 0.402296 0.630238 Ti\n0.853491 0.146509 0.960314 Ti\n0.402296 0.597704 0.369762 Ti\n0.146509 0.853491 0.460314 Ti\n0.853491 0.146509 0.539686 Ti\n0.402296 0.597704 0.130238 Ti\n0.597704 0.402296 0.869762 Ti\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.955713 0.044287 0.838057 O\n0.044287 0.955713 0.161943 O\n0.044287 0.955713 0.338057 O\n0.955713 0.044287 0.661943 O\n0.235148 0.764852 0.904258 O\n0.764852 0.235148 0.095742 O\n0.764852 0.235148 0.404258 O\n0.235148 0.764852 0.595742 O\n0.689226 0.310774 0.750000 O\n0.310774 0.689226 0.250000 O\n",
"nsites": 22,
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"elements": [
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"density_atomic": 0.10099086686212085,
"volume": 217.84148095328064,
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"formula_full": "Mg2 Ti8 O12",
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"formula_anonymous": "AB4C6",
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"spacegroup": 63
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{
"id": "mp-1227127",
"created_at": "2022-09-04T14:47:29.049123Z",
"structure_string": "Ca4 Mg4 Cd4\n1.0\n3.036416 -5.189912 0.000000\n3.036416 5.189912 0.000000\n0.000000 0.000000 10.103777\nCa Mg Cd\n4 4 4\ndirect\n0.667589 0.332411 0.313063 Ca\n0.334346 0.665654 0.194732 Ca\n0.334346 0.665654 0.805268 Ca\n0.667589 0.332411 0.686937 Ca\n0.164836 0.835164 0.500000 Mg\n0.336088 0.167731 0.000000 Mg\n0.832269 0.663912 0.000000 Mg\n0.831789 0.168211 0.000000 Mg\n0.001826 0.998174 0.247742 Cd\n0.001826 0.998174 0.752258 Cd\n0.658510 0.830958 0.500000 Cd\n0.169042 0.341490 0.500000 Cd\n",
"nsites": 12,
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"elements": [
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"Mg",
"Cd"
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"density": 3.687581244654083,
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"volume": 318.4454245352029,
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"formula_full": "Ca4 Mg4 Cd4",
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"formula_anonymous": "ABC",
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"spacegroup": 38
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{
"id": "mp-1074080",
"created_at": "2022-09-04T14:47:28.979368Z",
"structure_string": "Mg8 Si14\n1.0\n4.089228 0.000000 0.000000\n0.000000 6.704654 0.000000\n0.000000 2.765843 14.108271\nMg Si\n8 14\ndirect\n0.000000 0.873366 0.009682 Mg\n0.500000 0.521584 0.502282 Mg\n0.000000 0.271960 0.662514 Mg\n0.000000 0.758243 0.343307 Mg\n0.500000 0.829498 0.175443 Mg\n0.500000 0.205621 0.846455 Mg\n0.000000 0.802684 0.582676 Mg\n0.000000 0.243958 0.417762 Mg\n0.500000 0.177941 0.040672 Si\n0.500000 0.687088 0.899131 Si\n0.000000 0.382676 0.971778 Si\n0.500000 0.524434 0.066328 Si\n0.500000 0.922049 0.439643 Si\n0.500000 0.124452 0.558525 Si\n0.000000 0.891623 0.815941 Si\n0.000000 0.134368 0.183445 Si\n0.500000 0.484231 0.311740 Si\n0.500000 0.560698 0.693586 Si\n0.000000 0.537321 0.803010 Si\n0.000000 0.514090 0.174387 Si\n0.500000 0.137243 0.286224 Si\n0.500000 0.918513 0.711867 Si\n",
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{
"id": "mp-780664",
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"structure_string": "Mn6 O2 F10\n1.0\n3.519379 4.699020 0.000000\n-3.519379 4.699020 0.000000\n0.000000 2.711168 7.078129\nMn O F\n6 2 10\ndirect\n0.678798 0.678798 0.848174 Mn\n0.332817 0.332817 0.682596 Mn\n0.667183 0.667183 0.317404 Mn\n0.321202 0.321202 0.151826 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.214000 0.214000 0.964218 O\n0.786000 0.786000 0.035782 O\n0.633706 0.033317 0.663766 F\n0.966683 0.366294 0.336234 F\n0.907229 0.907229 0.290840 F\n0.575101 0.575101 0.625437 F\n0.092771 0.092771 0.709160 F\n0.424899 0.424899 0.374563 F\n0.366294 0.966683 0.336234 F\n0.033317 0.633706 0.663766 F\n0.693564 0.306436 0.000000 F\n0.306436 0.693564 0.000000 F\n",
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{
"id": "mp-1026394",
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"structure_string": "Hf1 Mg14 Ti1\n1.0\n6.369313 0.000000 0.000000\n-3.184656 5.515986 0.000000\n-0.000000 -0.000000 10.101302\nHf Mg Ti\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Hf\n0.168500 0.834250 0.125000 Mg\n0.170544 0.835271 0.625000 Mg\n0.665750 0.331500 0.125000 Mg\n0.664729 0.329456 0.625000 Mg\n0.665750 0.834250 0.125000 Mg\n0.664729 0.835271 0.625000 Mg\n0.330449 0.169551 0.373726 Mg\n0.330449 0.169551 0.876274 Mg\n0.330449 0.660899 0.373726 Mg\n0.330449 0.660899 0.876274 Mg\n0.839101 0.169551 0.373726 Mg\n0.839101 0.169551 0.876274 Mg\n0.833333 0.666667 0.375785 Mg\n0.833333 0.666667 0.874215 Mg\n0.166667 0.333333 0.125000 Ti\n",
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{
"id": "mp-8825",
"created_at": "2022-09-04T14:47:29.019794Z",
"structure_string": "Pr24 O44\n1.0\n6.916873 0.000000 0.000000\n0.092963 12.263900 0.000000\n2.733831 0.191398 13.171406\nPr O\n24 44\ndirect\n0.491394 0.421511 0.251186 Pr\n0.508606 0.578489 0.748814 Pr\n0.750104 0.405074 0.504650 Pr\n0.249896 0.594926 0.495350 Pr\n0.247120 0.236935 0.505715 Pr\n0.752880 0.763065 0.494285 Pr\n0.263403 0.416215 0.002525 Pr\n0.736597 0.583785 0.997475 Pr\n0.242373 0.079733 0.997750 Pr\n0.757627 0.920267 0.002250 Pr\n0.008492 0.730955 0.749762 Pr\n0.991508 0.269045 0.250238 Pr\n0.256849 0.919001 0.477841 Pr\n0.743151 0.080999 0.522159 Pr\n0.543702 0.911460 0.755624 Pr\n0.456298 0.088540 0.244376 Pr\n0.744689 0.247315 0.020532 Pr\n0.255311 0.752685 0.979468 Pr\n0.466147 0.245337 0.748551 Pr\n0.533853 0.754663 0.251449 Pr\n0.016074 0.426318 0.738897 Pr\n0.983926 0.573682 0.261103 Pr\n0.005301 0.077321 0.753575 Pr\n0.994699 0.922679 0.246425 Pr\n0.077828 0.064781 0.572630 O\n0.922172 0.935219 0.427370 O\n0.471627 0.077579 0.422580 O\n0.528373 0.922421 0.577420 O\n0.067286 0.768757 0.567196 O\n0.932714 0.231243 0.432804 O\n0.706071 0.744791 0.678792 O\n0.293929 0.255209 0.321208 O\n0.859995 0.904929 0.807099 O\n0.140005 0.095071 0.192901 O\n0.310523 0.062134 0.807503 O\n0.689477 0.937866 0.192497 O\n0.550763 0.244885 0.565942 O\n0.449237 0.755115 0.434058 O\n0.695366 0.093079 0.705839 O\n0.304634 0.906921 0.294161 O\n0.570028 0.416021 0.064102 O\n0.676739 0.241964 0.201361 O\n0.455655 0.913612 0.937631 O\n0.544345 0.086388 0.062369 O\n0.071464 0.251652 0.062757 O\n0.928536 0.748348 0.937243 O\n0.927914 0.092119 0.935065 O\n0.072086 0.907881 0.064935 O\n0.849267 0.752811 0.299912 O\n0.150733 0.247189 0.700088 O\n0.584303 0.579250 0.555299 O\n0.415697 0.420750 0.444701 O\n0.692891 0.585147 0.182824 O\n0.307109 0.414853 0.817176 O\n0.054442 0.597553 0.069757 O\n0.945558 0.402447 0.930243 O\n0.920857 0.588690 0.449709 O\n0.079143 0.411310 0.550291 O\n0.790214 0.421506 0.323288 O\n0.209786 0.578494 0.676712 O\n0.307156 0.600386 0.303494 O\n0.692844 0.399614 0.696506 O\n0.182399 0.422034 0.188002 O\n0.817601 0.577966 0.811998 O\n0.531359 0.756192 0.070961 O\n0.468641 0.243808 0.929039 O\n0.429972 0.583979 0.935898 O\n0.323261 0.758036 0.798639 O\n",
"nsites": 68,
"nelements": 2,
"elements": [
"Pr",
"O"
],
"chemical_system": "O-Pr",
"density": 6.072270546112011,
"density_atomic": 0.06086090045293319,
"volume": 1117.30190473583,
"volume_molar": 9.89492550255188,
"formula_full": "Pr24 O44",
"formula_reduced": "Pr6O11",
"formula_anonymous": "A6B11",
"energy": -552.19695613,
"energy_per_atom": -8.1205434725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.96895613,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0035878,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.752000Z",
"spacegroup": 2
},
{
"id": "mp-1517332",
"created_at": "2022-09-04T14:47:29.031344Z",
"structure_string": "Ba2 Sr2 Pr2 Ti2 O12\n1.0\n6.025946 0.000618 -0.029254\n-0.000301 6.046575 -0.027934\n-0.042403 -0.040840 8.515199\nBa Sr Pr Ti O\n2 2 2 2 12\ndirect\n0.505860 0.526996 0.250157 Ba\n0.494140 0.473004 0.749843 Ba\n0.991525 0.035732 0.255253 Sr\n0.008475 0.964268 0.744747 Sr\n-0.000000 0.500000 -0.000000 Pr\n0.500000 -0.000000 0.500000 Pr\n0.500000 -0.000000 -0.000000 Ti\n-0.000000 0.500000 0.500000 Ti\n0.238910 0.194649 0.953918 O\n0.259249 0.697749 0.532104 O\n0.761090 0.805351 0.046082 O\n0.740751 0.302251 0.467896 O\n0.304559 0.741244 0.961986 O\n0.187772 0.232572 0.542627 O\n0.695441 0.258756 0.038014 O\n0.812228 0.767428 0.457373 O\n0.415067 0.992885 0.226686 O\n0.064962 0.466115 0.272677 O\n0.584933 0.007115 0.773314 O\n0.935038 0.533885 0.727323 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Pr",
"Ti",
"O"
],
"chemical_system": "Ba-O-Pr-Sr-Ti",
"density": 5.4563188857143174,
"density_atomic": 0.06446450223329005,
"volume": 310.24826543486165,
"volume_molar": 9.341793624972897,
"formula_full": "Ba2 Sr2 Pr2 Ti2 O12",
"formula_reduced": "BaSrPrTiO6",
"formula_anonymous": "ABCDE6",
"energy": -156.33484567,
"energy_per_atom": -7.8167422835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.09084567,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.588000Z",
"spacegroup": 2
}
]
}