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{
"id": "mp-675077",
"created_at": "2022-09-04T14:43:24.646597Z",
"structure_string": "Mn4 Cr2 O8\n1.0\n5.291750 -0.082748 -2.948344\n-1.730988 5.001314 -2.948344\n-0.012554 -0.017341 6.021671\nMn Cr O\n4 2 8\ndirect\n0.125000 0.375000 0.750000 Mn\n0.999273 0.000727 0.000000 Mn\n0.250727 0.749273 0.500000 Mn\n0.625000 0.875000 0.250000 Mn\n0.625000 0.375000 0.750000 Cr\n0.625000 0.375000 0.250000 Cr\n0.398379 0.157874 0.781649 O\n0.389256 0.607580 0.771760 O\n0.392420 0.610744 0.228240 O\n0.407874 0.148379 0.281649 O\n0.860744 0.142420 0.728240 O\n0.851621 0.592126 0.718351 O\n0.842126 0.601621 0.218351 O\n0.857580 0.139256 0.271760 O\n",
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{
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},
{
"id": "mp-1113490",
"created_at": "2022-09-04T14:43:24.656728Z",
"structure_string": "Cs2 Cu1 Au1 Cl6\n1.0\n0.000000 5.090872 5.090872\n5.090872 0.000000 5.090872\n5.090872 5.090872 0.000000\nCs Cu Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Au\n0.742826 0.257174 0.257174 Cl\n0.257174 0.257174 0.742826 Cl\n0.257174 0.742826 0.742826 Cl\n0.257174 0.742826 0.257174 Cl\n0.742826 0.257174 0.742826 Cl\n0.742826 0.742826 0.257174 Cl\n",
"nsites": 10,
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"volume": 263.88003240265346,
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"formula_full": "Cs2 Cu1 Au1 Cl6",
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"spacegroup": 225
},
{
"id": "mp-1173968",
"created_at": "2022-09-04T14:43:24.657548Z",
"structure_string": "Li6 Mn4 Co2 O12\n1.0\n2.884114 0.003658 0.844234\n-2.038423 14.959903 1.651298\n-2.857326 -0.067454 4.326808\nLi Mn Co O\n6 4 2 12\ndirect\n0.250569 0.250492 0.250608 Li\n0.750119 0.748962 0.751168 Li\n0.751849 0.080246 0.424899 Li\n0.250639 0.579081 0.923142 Li\n0.749353 0.421704 0.076316 Li\n0.248089 0.920814 0.574121 Li\n0.000586 0.664783 0.336822 Mn\n0.497928 0.834308 0.161477 Mn\n0.502583 0.165470 0.838953 Mn\n0.999275 0.334932 0.663741 Mn\n0.499923 0.499524 0.500494 Co\n0.999941 0.999560 0.000160 Co\n0.117586 0.130820 0.101241 O\n0.615858 0.630205 0.599797 O\n0.384569 0.370076 0.400955 O\n0.883488 0.869548 0.899424 O\n0.610090 0.288288 0.932286 O\n0.108663 0.787888 0.429523 O\n0.891175 0.211994 0.570308 O\n0.388271 0.711494 0.067352 O\n0.116572 0.449987 0.783177 O\n0.616366 0.949452 0.281187 O\n0.383191 0.050466 0.716846 O\n0.883315 0.549906 0.216003 O\n",
"nsites": 24,
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"elements": [
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"formula_full": "Li6 Mn4 Co2 O12",
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},
{
"id": "mp-13497",
"created_at": "2022-09-04T14:43:24.665558Z",
"structure_string": "Er2 Mg1\n1.0\n-1.786732 1.786732 6.642444\n1.786732 -1.786732 6.642444\n1.786732 1.786732 -6.642444\nEr Mg\n2 1\ndirect\n0.661567 0.661567 0.000000 Er\n0.338433 0.338433 0.000000 Er\n0.000000 0.000000 0.000000 Mg\n",
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"density": 7.0246169304960535,
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"volume": 84.82165154200595,
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{
"id": "mp-1516711",
"created_at": "2022-09-04T14:43:24.653468Z",
"structure_string": "Sr8 Sm4 Nb4 O24\n1.0\n8.469437 0.000000 0.000000\n-0.000000 8.469437 0.000000\n0.000000 0.000000 8.469437\nSr Sm Nb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n-0.000000 0.000000 -0.000000 Sr\n-0.000000 0.000000 0.500000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.500000 0.000000 -0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n-0.000000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Sm\n0.250000 0.750000 0.750000 Sm\n0.750000 0.250000 0.750000 Sm\n0.750000 0.750000 0.250000 Sm\n0.750000 0.750000 0.750000 Nb\n0.750000 0.250000 0.250000 Nb\n0.250000 0.750000 0.250000 Nb\n0.250000 0.250000 0.750000 Nb\n0.215274 0.293417 0.516846 O\n0.215274 0.706583 0.483154 O\n0.784726 0.293417 0.483154 O\n0.784726 0.706583 0.516846 O\n0.293417 0.516846 0.215274 O\n0.706583 0.483154 0.215274 O\n0.293417 0.483154 0.784726 O\n0.706583 0.516846 0.784726 O\n0.516846 0.215274 0.293417 O\n0.483154 0.215274 0.706583 O\n0.483154 0.784726 0.293417 O\n0.516846 0.784726 0.706583 O\n0.284726 0.206583 0.983154 O\n0.284726 0.793417 0.016846 O\n0.715274 0.206583 0.016846 O\n0.715274 0.793417 0.983154 O\n0.206583 0.983154 0.284726 O\n0.793417 0.016846 0.284726 O\n0.206583 0.016846 0.715274 O\n0.793417 0.983154 0.715274 O\n0.983154 0.284726 0.206583 O\n0.016846 0.284726 0.793417 O\n0.016846 0.715274 0.206583 O\n0.983154 0.715274 0.793417 O\n",
"nsites": 40,
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"elements": [
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"formula_full": "Sr8 Sm4 Nb4 O24",
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"formula_anonymous": "ABC2D6",
"energy": -327.24116325,
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"spacegroup": 201
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{
"id": "mp-29410",
"created_at": "2022-09-04T14:43:24.678953Z",
"structure_string": "Li4 B4 S10\n1.0\n3.288497 -7.975058 0.000000\n3.288497 7.975058 0.000000\n0.000000 0.000000 7.005952\nLi B S\n4 4 10\ndirect\n0.233078 0.766922 0.000000 Li\n0.766922 0.233078 0.500000 Li\n0.766922 0.233078 0.000000 Li\n0.233078 0.766922 0.500000 Li\n0.732531 0.557521 0.750000 B\n0.557521 0.732531 0.750000 B\n0.267469 0.442479 0.250000 B\n0.442479 0.267469 0.250000 B\n0.530451 0.922367 0.750000 S\n0.922367 0.530451 0.750000 S\n0.077633 0.469549 0.250000 S\n0.469549 0.077633 0.250000 S\n0.310111 0.440789 0.750000 S\n0.440789 0.310111 0.750000 S\n0.689889 0.559211 0.250000 S\n0.559211 0.689889 0.250000 S\n0.821376 0.821376 0.750000 S\n0.178624 0.178624 0.250000 S\n",
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"formula_full": "Li4 B4 S10",
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"energy": -93.65704969,
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{
"id": "mp-530846",
"created_at": "2022-09-04T14:43:24.689778Z",
"structure_string": "Li15 Nb16 O48\n1.0\n9.896674 -5.229781 0.000000\n9.896674 5.229781 0.000000\n7.133059 0.000000 8.626369\nLi Nb O\n15 16 48\ndirect\n0.140435 0.140708 0.639833 Li\n0.639833 0.140435 0.140708 Li\n0.140708 0.639833 0.140435 Li\n0.390495 0.390495 0.390495 Li\n0.641422 0.139288 0.641000 Li\n0.641000 0.641422 0.139288 Li\n0.139288 0.641000 0.641422 Li\n0.889232 0.391001 0.392334 Li\n0.391001 0.392334 0.889232 Li\n0.392334 0.889232 0.391001 Li\n0.640294 0.640294 0.640294 Li\n0.890885 0.390766 0.889954 Li\n0.889954 0.890885 0.390766 Li\n0.390766 0.889954 0.890885 Li\n0.889564 0.889564 0.889564 Li\n0.999986 0.999986 0.999986 Nb\n0.003186 0.001906 0.494432 Nb\n0.494432 0.003186 0.001906 Nb\n0.001906 0.494432 0.003186 Nb\n0.249147 0.249147 0.249147 Nb\n0.000260 0.499025 0.499252 Nb\n0.499025 0.499252 0.000260 Nb\n0.249002 0.249601 0.750114 Nb\n0.750114 0.249002 0.249601 Nb\n0.249601 0.750114 0.249002 Nb\n0.499450 0.499450 0.499450 Nb\n0.749970 0.248126 0.749962 Nb\n0.248126 0.749962 0.749970 Nb\n0.749962 0.749970 0.248126 Nb\n0.499252 0.000260 0.499025 Nb\n0.749734 0.749734 0.749734 Nb\n0.182782 0.053133 0.365701 O\n0.365701 0.182782 0.053133 O\n0.053133 0.365701 0.182782 O\n0.429034 0.110209 0.305275 O\n0.110209 0.305275 0.429034 O\n0.678592 0.054647 0.358580 O\n0.179489 0.054738 0.859535 O\n0.305275 0.429034 0.110209 O\n0.359760 0.179463 0.554130 O\n0.859535 0.179489 0.054738 O\n0.054647 0.358580 0.678592 O\n0.554130 0.359760 0.179463 O\n0.428306 0.110374 0.805817 O\n0.919395 0.105388 0.316425 O\n0.179463 0.554130 0.359760 O\n0.608543 0.305654 0.428740 O\n0.105388 0.316425 0.919395 O\n0.358580 0.678592 0.054647 O\n0.678139 0.054720 0.859419 O\n0.805817 0.428306 0.110374 O\n0.305654 0.428740 0.608543 O\n0.860542 0.178992 0.554336 O\n0.054738 0.859535 0.179489 O\n0.428740 0.608543 0.305654 O\n0.554647 0.359706 0.678921 O\n0.929341 0.109356 0.805156 O\n0.110374 0.805817 0.428306 O\n0.178992 0.554336 0.860542 O\n0.678921 0.554647 0.359706 O\n0.316425 0.919395 0.105388 O\n0.610370 0.304845 0.928584 O\n0.359706 0.678921 0.554647 O\n0.859419 0.678139 0.054720 O\n0.804751 0.428161 0.609562 O\n0.054720 0.859419 0.678139 O\n0.554336 0.860542 0.178992 O\n0.428161 0.609562 0.804751 O\n0.928584 0.610370 0.304845 O\n0.609562 0.804751 0.428161 O\n0.109356 0.805156 0.929341 O\n0.678916 0.554216 0.859658 O\n0.805156 0.929341 0.109356 O\n0.304845 0.928584 0.610370 O\n0.859658 0.678916 0.554216 O\n0.554216 0.859658 0.678916 O\n0.928739 0.611874 0.804022 O\n0.611874 0.804022 0.928739 O\n0.804022 0.928739 0.611874 O\n",
"nsites": 79,
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{
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"structure_string": "Nb1 Se2\n1.0\n0.000000 3.018464 12.338978\n1.741454 0.000000 12.338978\n1.741454 3.018464 0.000000\nNb Se\n1 2\ndirect\n0.075245 0.924755 0.075245 Nb\n0.810082 0.326327 0.673673 Se\n0.673673 0.189918 0.810082 Se\n",
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{
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"structure_string": "Hf2 Zn1 Re1\n1.0\n0.000000 3.299497 3.299497\n3.299497 0.000000 3.299497\n3.299497 3.299497 0.000000\nHf Zn Re\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Re\n",
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{
"id": "mp-1199250",
"created_at": "2022-09-04T14:43:24.686557Z",
"structure_string": "Ga4 N12 F24\n1.0\n7.666701 0.000000 0.000000\n0.000000 7.666701 0.000000\n0.000000 0.000000 7.666701\nGa N F\n4 12 24\ndirect\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.246990 0.753010 0.253010 N\n0.753010 0.253010 0.246990 N\n0.253010 0.246990 0.753010 N\n0.746990 0.746990 0.746990 N\n0.753010 0.246990 0.746990 N\n0.246990 0.746990 0.753010 N\n0.746990 0.753010 0.246990 N\n0.253010 0.253010 0.253010 N\n0.244343 0.502158 0.003125 F\n0.755657 0.002158 0.496874 F\n0.255657 0.497842 0.503126 F\n0.744343 0.997842 0.996874 F\n0.003125 0.244343 0.502158 F\n0.496874 0.755657 0.002158 F\n0.503126 0.255657 0.497842 F\n0.996874 0.744343 0.997842 F\n0.502158 0.003125 0.244343 F\n0.002158 0.496874 0.755657 F\n0.497842 0.503126 0.255657 F\n0.997842 0.996874 0.744343 F\n0.755657 0.497842 0.996874 F\n0.244343 0.997842 0.503126 F\n0.744343 0.502158 0.496874 F\n0.255657 0.002158 0.003125 F\n0.996874 0.755657 0.497842 F\n0.503126 0.244343 0.997842 F\n0.496874 0.744343 0.502158 F\n0.003125 0.255657 0.002158 F\n0.497842 0.996874 0.755657 F\n0.997842 0.503126 0.244343 F\n0.502158 0.496874 0.744343 F\n0.002158 0.003125 0.255657 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ga",
"N",
"F"
],
"chemical_system": "F-Ga-N",
"density": 3.3272050197054672,
"density_atomic": 0.0887634988546673,
"volume": 450.6356837678526,
"volume_molar": 6.784478797822138,
"formula_full": "Ga4 N12 F24",
"formula_reduced": "Ga(NF2)3",
"formula_anonymous": "AB3C6",
"energy": -151.49410179,
"energy_per_atom": -3.78735254475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.40610179,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9523929,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.300000Z",
"spacegroup": 225
},
{
"id": "mp-1017401",
"created_at": "2022-09-04T14:43:24.696246Z",
"structure_string": "Mg12 Cd2 Si2\n1.0\n5.083572 0.000000 0.000000\n0.000000 6.139356 0.000000\n0.000000 0.000000 10.855478\nMg Cd Si\n12 2 2\ndirect\n0.000000 0.249052 0.586166 Mg\n0.000000 0.750948 0.586166 Mg\n0.000000 0.500000 0.833993 Mg\n0.500000 0.756300 0.910733 Mg\n0.500000 0.243700 0.910733 Mg\n0.500000 0.500000 0.667126 Mg\n0.000000 0.749052 0.086166 Mg\n0.000000 0.250948 0.086166 Mg\n0.000000 0.000000 0.333993 Mg\n0.500000 0.256300 0.410733 Mg\n0.500000 0.743700 0.410733 Mg\n0.500000 0.000000 0.167126 Mg\n0.500000 0.000000 0.656484 Cd\n0.500000 0.500000 0.156484 Cd\n0.000000 0.000000 0.848599 Si\n0.000000 0.500000 0.348599 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cd",
"Si"
],
"chemical_system": "Cd-Mg-Si",
"density": 2.806725173586566,
"density_atomic": 0.04722579035000917,
"volume": 338.7979297205535,
"volume_molar": 12.751805137336003,
"formula_full": "Mg12 Cd2 Si2",
"formula_reduced": "Mg6CdSi",
"formula_anonymous": "ABC6",
"energy": -31.29039963,
"energy_per_atom": -1.955649976875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.43239963,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.476000Z",
"spacegroup": 38
}
]
}