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{
"id": "mp-1049205",
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"structure_string": "La2 Mg2 Cr2 Mo2 O12\n1.0\n5.416797 0.008445 0.016193\n0.008731 5.555840 -0.002107\n0.019378 -0.003130 7.933090\nLa Mg Cr Mo O\n2 2 2 2 12\ndirect\n0.003921 0.959675 0.751254 La\n0.503439 0.540477 0.250080 La\n0.486846 0.451809 0.757898 Mg\n0.983195 0.050009 0.257742 Mg\n0.999666 0.501864 0.999697 Cr\n0.499714 0.999135 0.498864 Cr\n0.499439 0.005298 0.000567 Mo\n0.999497 0.494174 0.500193 Mo\n0.087388 0.437460 0.242588 O\n0.589200 0.070727 0.742102 O\n0.216183 0.222650 0.939230 O\n0.718684 0.273467 0.432533 O\n0.207247 0.202814 0.550802 O\n0.710862 0.294220 0.048877 O\n0.316550 0.692987 0.942562 O\n0.814516 0.804376 0.441089 O\n0.316172 0.687442 0.567050 O\n0.815957 0.811436 0.065745 O\n0.363977 0.963673 0.255852 O\n0.867542 0.536309 0.755280 O\n",
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{
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"formula_full": "Sr1 Eu1 In1 W1 O6",
"formula_reduced": "SrEuInWO6",
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"updated_at": "2021-11-28T01:37:50.844000Z",
"spacegroup": 216
},
{
"id": "mp-1049271",
"created_at": "2022-09-04T14:42:11.544821Z",
"structure_string": "Ca2 La2 Mn2 Cr2 O12\n1.0\n5.455189 0.000004 -0.001765\n0.000004 5.489374 0.000017\n-0.012134 0.000024 7.716541\nCa La Mn Cr O\n2 2 2 2 12\ndirect\n0.490678 0.458631 0.749995 Ca\n0.990678 0.041376 0.250003 Ca\n0.006328 0.969367 0.750058 La\n0.506327 0.530626 0.250063 La\n0.500344 0.999998 0.000564 Mn\n0.000344 0.499998 0.500568 Mn\n0.500247 0.999738 0.499467 Cr\n0.000243 0.500255 0.999470 Cr\n0.070375 0.481378 0.255436 O\n0.570373 0.018628 0.755435 O\n0.222944 0.212661 0.962539 O\n0.722942 0.287341 0.462541 O\n0.211434 0.221909 0.538225 O\n0.711437 0.278091 0.038225 O\n0.294747 0.717777 0.958014 O\n0.794750 0.782224 0.458014 O\n0.282540 0.707254 0.541380 O\n0.782538 0.792745 0.041380 O\n0.420364 0.985696 0.244312 O\n0.920365 0.514307 0.744313 O\n",
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"volume": 231.0761216467958,
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"formula_full": "Ca2 La2 Mn2 Cr2 O12",
"formula_reduced": "CaLaMnCrO6",
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"spacegroup": 7
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{
"id": "mp-1523024",
"created_at": "2022-09-04T14:42:11.455160Z",
"structure_string": "K1 La1 Dy1 Mn1 O6\n1.0\n-0.000000 -4.098393 -4.098393\n4.098393 -0.000000 -4.098393\n4.098393 -4.098393 0.000000\nK La Dy Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n-0.000000 -0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 Mn\n0.732373 0.267627 0.267627 O\n0.267627 0.732373 0.732373 O\n0.732373 0.267627 0.732373 O\n0.267627 0.732373 0.267627 O\n0.732373 0.732373 0.267627 O\n0.267627 0.267627 0.732373 O\n",
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"elements": [
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],
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"volume": 137.6799814999454,
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"formula_full": "K1 La1 Dy1 Mn1 O6",
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{
"id": "mp-1522656",
"created_at": "2022-09-04T14:39:47.896653Z",
"structure_string": "Ba2 Sr2 Tb2 Ti2 O12\n1.0\n5.962311 -0.006176 -0.003868\n-0.006285 5.950128 -0.002440\n-0.005557 -0.003533 8.429645\nBa Sr Tb Ti O\n2 2 2 2 12\ndirect\n0.500730 0.503704 0.250005 Ba\n0.499270 0.496296 0.749995 Ba\n0.000078 0.004144 0.250148 Sr\n-0.000078 0.995856 0.749852 Sr\n0.000000 0.500000 -0.000000 Tb\n0.500000 -0.000000 0.500000 Tb\n0.500000 -0.000000 -0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.248194 0.216238 0.984728 O\n0.244027 0.723224 0.514352 O\n0.751806 0.783762 0.015272 O\n0.755973 0.276776 0.485648 O\n0.277268 0.755603 0.985280 O\n0.215861 0.247749 0.514777 O\n0.722732 0.244397 0.014720 O\n0.784139 0.752251 0.485223 O\n0.467567 0.998815 0.233718 O\n0.025583 0.497310 0.266200 O\n0.532433 0.001185 0.766282 O\n0.974418 0.502690 0.733800 O\n",
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"formula_full": "Ba2 Sr2 Tb2 Ti2 O12",
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"updated_at": "2021-11-28T01:34:37.535000Z",
"spacegroup": 2
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{
"id": "mp-1519213",
"created_at": "2022-09-04T14:41:08.894763Z",
"structure_string": "K1 La1 Hf1 Sn1 O6\n1.0\n0.000000 -4.113485 -4.113485\n4.113485 0.000000 -4.113485\n4.113485 -4.113485 0.000000\nK La Hf Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Sn\n0.749966 0.250034 0.250034 O\n0.250034 0.749966 0.749966 O\n0.749966 0.250034 0.749966 O\n0.250034 0.749966 0.250034 O\n0.749966 0.749966 0.250034 O\n0.250034 0.250034 0.749966 O\n",
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],
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"density": 6.8136163426851954,
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"formula_full": "K1 La1 Hf1 Sn1 O6",
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{
"id": "mp-1518052",
"created_at": "2022-09-04T14:41:27.280179Z",
"structure_string": "Ba4 Sr4 Ce4 Sn4 O24\n1.0\n8.561609 0.000000 0.000000\n0.000000 8.573004 0.000000\n0.000000 0.000000 8.574933\nBa Sr Ce Sn O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.749965 0.747357 0.749520 Ce\n0.250035 0.252643 0.749520 Ce\n0.250035 0.747357 0.250480 Ce\n0.749965 0.252643 0.250480 Ce\n0.250246 0.252544 0.250474 Sn\n0.749754 0.747456 0.250474 Sn\n0.749754 0.252544 0.749526 Sn\n0.250246 0.747456 0.749526 Sn\n0.007287 0.228596 0.274571 O\n0.992713 0.771404 0.274571 O\n0.992713 0.228596 0.725429 O\n0.007287 0.771404 0.725429 O\n0.272033 0.008494 0.226553 O\n0.272033 0.991506 0.773447 O\n0.727967 0.991506 0.226553 O\n0.727967 0.008494 0.773447 O\n0.218998 0.282814 0.008194 O\n0.781002 0.282814 0.991806 O\n0.218998 0.717186 0.991806 O\n0.781002 0.717186 0.008194 O\n0.491448 0.286071 0.217198 O\n0.508552 0.713929 0.217198 O\n0.508552 0.286071 0.782802 O\n0.491448 0.713929 0.782802 O\n0.217581 0.492483 0.286142 O\n0.217581 0.507517 0.713858 O\n0.782419 0.507517 0.286142 O\n0.782419 0.492483 0.713858 O\n0.286030 0.220874 0.491788 O\n0.713970 0.220874 0.508212 O\n0.286030 0.779126 0.508212 O\n0.713970 0.779126 0.491788 O\n",
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"formula_full": "Ba4 Sr4 Ce4 Sn4 O24",
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{
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"created_at": "2022-09-04T14:47:55.354784Z",
"structure_string": "Sr1 Ti1 Nb1 Sn1 O6\n1.0\n0.000000 -4.022090 -4.022090\n4.022090 0.000000 -4.022090\n4.022090 -4.022090 0.000000\nSr Ti Nb Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Nb\n0.250000 0.250000 0.250000 Sn\n0.747506 0.252494 0.252494 O\n0.252494 0.747506 0.747506 O\n0.747506 0.252494 0.747506 O\n0.252494 0.747506 0.252494 O\n0.747506 0.747506 0.252494 O\n0.252494 0.252494 0.747506 O\n",
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"formula_full": "Sr1 Ti1 Nb1 Sn1 O6",
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{
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"created_at": "2022-09-04T14:39:10.731459Z",
"structure_string": "La2 Mg2 Fe2 Ni2 O12\n1.0\n5.463001 0.000175 -0.000121\n0.000170 5.315619 0.014047\n-0.000171 0.021713 7.604697\nLa Mg Fe Ni O\n2 2 2 2 12\ndirect\n0.034928 0.992544 0.249150 La\n0.465101 0.492640 0.749144 La\n0.558252 0.528482 0.247873 Mg\n0.941703 0.028550 0.747841 Mg\n0.502570 0.000402 0.001945 Fe\n0.997442 0.500341 0.501953 Fe\n0.497027 0.001343 0.497575 Ni\n0.002975 0.501375 0.997576 Ni\n0.020863 0.630711 0.742286 O\n0.206642 0.184037 0.941162 O\n0.193245 0.200551 0.556955 O\n0.306716 0.700475 0.056940 O\n0.293337 0.683953 0.441162 O\n0.479142 0.130668 0.242319 O\n0.549101 0.926570 0.755896 O\n0.739243 0.272715 0.558231 O\n0.732469 0.262802 0.948885 O\n0.767654 0.762772 0.448915 O\n0.760721 0.772621 0.058257 O\n0.950870 0.426450 0.255931 O\n",
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{
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"created_at": "2022-09-04T14:39:20.204100Z",
"structure_string": "Ca1 Eu1 Zr1 Fe1 O6\n1.0\n-0.000000 -4.025982 -4.025982\n4.025982 0.000000 -4.025982\n4.025982 -4.025982 0.000000\nCa Eu Zr Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Fe\n0.757130 0.242870 0.242870 O\n0.242870 0.757130 0.757130 O\n0.757130 0.242870 0.757130 O\n0.242870 0.757130 0.242870 O\n0.757130 0.757130 0.242870 O\n0.242870 0.242870 0.757130 O\n",
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{
"id": "mp-1521929",
"created_at": "2022-09-04T14:48:13.625743Z",
"structure_string": "Na1 La1 Zr1 Ti1 O6\n1.0\n0.000000 -4.033476 -4.033476\n4.033476 0.000000 -4.033476\n4.033476 -4.033476 0.000000\nNa La Zr Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Zr\n0.000000 -0.000000 -0.000000 Ti\n0.757887 0.242113 0.242113 O\n0.242113 0.757887 0.757887 O\n0.757887 0.242113 0.757887 O\n0.242113 0.757887 0.242113 O\n0.757887 0.757887 0.242113 O\n0.242113 0.242113 0.757887 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"La",
"Zr",
"Ti",
"O"
],
"chemical_system": "La-Na-O-Ti-Zr",
"density": 5.022872857264143,
"density_atomic": 0.07619589469036309,
"volume": 131.2406664510858,
"volume_molar": 7.903497668046484,
"formula_full": "Na1 La1 Zr1 Ti1 O6",
"formula_reduced": "NaLaZrTiO6",
"formula_anonymous": "ABCDE6",
"energy": -86.45480554,
"energy_per_atom": -8.645480553999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.33280554000001,
"band_gap": 2.2686,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:46.617000Z",
"spacegroup": 216
},
{
"id": "mp-41219",
"created_at": "2022-09-04T14:47:17.616497Z",
"structure_string": "Ba1 Li1 Pr1 Te1 O6\n1.0\n0.000000 4.033819 4.033819\n4.033819 0.000000 4.033819\n4.033819 4.033819 0.000000\nBa Li Pr Te O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Te\n0.740578 0.259422 0.259422 O\n0.259422 0.259422 0.740578 O\n0.259422 0.740578 0.259422 O\n0.740578 0.259422 0.740578 O\n0.740578 0.740578 0.259422 O\n0.259422 0.740578 0.740578 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Li",
"Pr",
"Te",
"O"
],
"chemical_system": "Ba-Li-O-Pr-Te",
"density": 6.43566048738288,
"density_atomic": 0.07617645928463113,
"volume": 131.27415075351942,
"volume_molar": 7.90551413987154,
"formula_full": "Ba1 Li1 Pr1 Te1 O6",
"formula_reduced": "BaLiPrTeO6",
"formula_anonymous": "ABCDE6",
"energy": -67.55882215,
"energy_per_atom": -6.755882215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -63.43682215,
"band_gap": 3.1399,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.132000Z",
"spacegroup": 216
}
]
}