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{
"id": "mp-561851",
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"structure_string": "Cs9 N9 O27\n1.0\n5.571403 -9.649954 0.000000\n5.571403 9.649954 0.000000\n0.000000 0.000000 7.919952\nCs N O\n9 9 27\ndirect\n0.779847 0.221383 0.653256 Cs\n0.117216 0.895951 0.635758 Cs\n0.778617 0.558464 0.986589 Cs\n0.778735 0.882784 0.302424 Cs\n0.435009 0.546684 0.665360 Cs\n0.111675 0.564991 0.332027 Cs\n0.104049 0.221265 0.969091 Cs\n0.453316 0.888325 0.998694 Cs\n0.441536 0.220153 0.319922 Cs\n0.131181 0.570209 0.860937 N\n0.796799 0.895243 0.770606 N\n0.098444 0.203201 0.437272 N\n0.104757 0.901556 0.103939 N\n0.429791 0.560972 0.194271 N\n0.439028 0.868819 0.527604 N\n0.464298 0.203558 0.827372 N\n0.796442 0.260740 0.160706 N\n0.739260 0.535702 0.494039 N\n0.339508 0.438988 0.237972 O\n0.013329 0.239737 0.386266 O\n0.111181 0.112108 0.353506 O\n0.556688 0.225128 0.937581 O\n0.221122 0.557371 0.947050 O\n0.561012 0.900519 0.571306 O\n0.675588 0.559176 0.376329 O\n0.869438 0.602154 0.502040 O\n0.000926 0.888819 0.020173 O\n0.774872 0.331561 0.270915 O\n0.226409 0.986671 0.052933 O\n0.075394 0.493327 0.734208 O\n0.506673 0.582066 0.067542 O\n0.099481 0.660492 0.904639 O\n0.085100 0.830129 0.235324 O\n0.668439 0.443312 0.604248 O\n0.887892 0.999074 0.686839 O\n0.442629 0.663751 0.280383 O\n0.745029 0.914900 0.901991 O\n0.732716 0.130562 0.168707 O\n0.336249 0.778878 0.613716 O\n0.417934 0.924606 0.400875 O\n0.397846 0.267284 0.835373 O\n0.760263 0.773591 0.719600 O\n0.440824 0.116412 0.709662 O\n0.883588 0.324412 0.042995 O\n0.169871 0.254971 0.568658 O\n",
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{
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"structure_string": "Fe2 F8\n1.0\n-2.725604 2.725604 5.052721\n2.725604 -2.725604 5.052721\n2.725604 2.725604 -5.052721\nFe F\n2 8\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.953632 0.453632 0.166821 F\n0.713189 0.213189 0.166821 F\n0.046368 0.546368 0.833179 F\n0.546368 0.713189 0.500000 F\n0.286811 0.786811 0.833179 F\n0.786811 0.953632 0.500000 F\n0.453632 0.286811 0.500000 F\n0.213189 0.046368 0.500000 F\n",
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{
"id": "mp-685194",
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"structure_string": "Li8 Ti10 O24\n1.0\n4.210236 4.222186 0.000000\n-4.210236 4.222186 0.000000\n0.000000 4.160134 12.673668\nLi Ti O\n8 10 24\ndirect\n0.295035 0.038036 0.917014 Li\n0.624859 0.375141 0.250000 Li\n0.038036 0.295035 0.417014 Li\n0.961964 0.704965 0.582986 Li\n0.500000 0.000000 0.500000 Li\n0.375141 0.624859 0.750000 Li\n0.704965 0.961964 0.082986 Li\n0.000000 0.500000 0.000000 Li\n0.161640 0.670739 0.160702 Ti\n0.173209 0.164976 0.656761 Ti\n0.500000 0.500000 0.000000 Ti\n0.670739 0.161640 0.660701 Ti\n0.835024 0.826791 0.843239 Ti\n0.838360 0.329261 0.839298 Ti\n0.826791 0.835024 0.343239 Ti\n0.164976 0.173209 0.156761 Ti\n0.329261 0.838360 0.339298 Ti\n0.500000 0.500000 0.500000 Ti\n0.090071 0.622474 0.321966 O\n0.259057 0.263894 0.511388 O\n0.413698 0.956449 0.668191 O\n0.581876 0.604857 0.341476 O\n0.723552 0.261775 0.512642 O\n0.622474 0.090071 0.821966 O\n0.604857 0.581876 0.841476 O\n0.738225 0.276448 0.987358 O\n0.736106 0.740943 0.988612 O\n0.915733 0.943421 0.670937 O\n0.043551 0.586302 0.831809 O\n0.056579 0.084267 0.829063 O\n0.956449 0.413698 0.168191 O\n0.943421 0.915733 0.170937 O\n0.084267 0.056579 0.329063 O\n0.261775 0.723552 0.012642 O\n0.263894 0.259057 0.011388 O\n0.377526 0.909929 0.178034 O\n0.395143 0.418124 0.158524 O\n0.276448 0.738225 0.487358 O\n0.586302 0.043551 0.331809 O\n0.418124 0.395143 0.658524 O\n0.740943 0.736106 0.488612 O\n0.909929 0.377526 0.678034 O\n",
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"formula_full": "Li8 Ti10 O24",
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{
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"structure_string": "Lu2 Mn10\n1.0\n2.422525 -4.195936 0.000000\n2.422525 4.195936 0.000000\n0.000000 0.000000 7.957781\nLu Mn\n2 10\ndirect\n0.666667 0.333333 0.757648 Lu\n0.333333 0.666667 0.257648 Lu\n0.828746 0.171254 0.448972 Mn\n0.657493 0.828746 0.948972 Mn\n0.000000 0.000000 0.202559 Mn\n0.000000 0.000000 0.702559 Mn\n0.333333 0.666667 0.628878 Mn\n0.666667 0.333333 0.128878 Mn\n0.171254 0.828746 0.948972 Mn\n0.342507 0.171254 0.448972 Mn\n0.828746 0.657493 0.448972 Mn\n0.171254 0.342507 0.948972 Mn\n",
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"formula_full": "Lu2 Mn10",
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{
"id": "mp-1219388",
"created_at": "2022-09-04T14:46:56.211511Z",
"structure_string": "Sc4 Mn1 Si7\n1.0\n3.672914 0.000000 0.000000\n0.000000 3.841092 0.000000\n0.000000 0.000000 14.060981\nSc Mn Si\n4 1 7\ndirect\n0.000000 0.000000 0.113124 Sc\n0.000000 0.500000 0.596266 Sc\n0.500000 0.500000 0.414194 Sc\n0.500000 0.000000 0.900261 Sc\n0.000000 0.000000 0.402926 Mn\n0.000000 0.500000 0.268499 Si\n0.000000 0.000000 0.742774 Si\n0.500000 0.000000 0.268638 Si\n0.500000 0.500000 0.753133 Si\n0.000000 0.500000 0.943661 Si\n0.500000 0.500000 0.054259 Si\n0.500000 0.000000 0.542265 Si\n",
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{
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"structure_string": "Na8 Cr8 O28\n1.0\n7.772060 0.000000 0.000000\n3.190685 8.939712 0.000000\n3.460565 1.419662 9.435838\nNa Cr O\n8 8 28\ndirect\n0.533936 0.606435 0.226204 Na\n0.026086 0.263819 0.351955 Na\n0.024679 0.101994 0.740796 Na\n0.975321 0.898006 0.259204 Na\n0.532076 0.214831 0.173827 Na\n0.466064 0.393565 0.773796 Na\n0.973914 0.736181 0.648045 Na\n0.467924 0.785169 0.826173 Na\n0.324551 0.909103 0.441938 Cr\n0.298069 0.371432 0.528632 Cr\n0.701931 0.628568 0.471368 Cr\n0.167888 0.591145 0.080832 Cr\n0.675449 0.090897 0.558062 Cr\n0.832112 0.408855 0.919168 Cr\n0.794201 0.847847 0.011456 Cr\n0.205799 0.152153 0.988544 Cr\n0.287423 0.592256 0.912493 O\n0.456328 0.230113 0.620856 O\n0.149854 0.862226 0.423867 O\n0.916374 0.876534 0.845075 O\n0.079916 0.324206 0.900717 O\n0.802426 0.582199 0.836805 O\n0.335075 0.074361 0.347511 O\n0.850146 0.137774 0.576133 O\n0.920084 0.675794 0.099283 O\n0.757221 0.475021 0.402234 O\n0.771117 0.986152 0.092274 O\n0.228883 0.013848 0.907726 O\n0.890379 0.683919 0.446321 O\n0.197574 0.417801 0.163195 O\n0.245232 0.690008 0.148867 O\n0.712577 0.407744 0.087507 O\n0.588679 0.825164 0.026385 O\n0.590825 0.602644 0.640017 O\n0.754768 0.309992 0.851133 O\n0.664925 0.925639 0.652489 O\n0.715855 0.083900 0.390788 O\n0.543672 0.769887 0.379144 O\n0.409175 0.397356 0.359983 O\n0.411321 0.174836 0.973615 O\n0.109621 0.316081 0.553679 O\n0.284145 0.916100 0.609212 O\n0.083626 0.123466 0.154925 O\n0.242779 0.524979 0.597766 O\n",
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{
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"structure_string": "Cs2 Ce2 Cd2 Se6\n1.0\n2.223353 -8.093505 0.000000\n2.223353 8.093505 0.000000\n0.000000 0.000000 11.563236\nCs Ce Cd Se\n2 2 2 6\ndirect\n0.742431 0.257569 0.250000 Cs\n0.257569 0.742431 0.750000 Cs\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.460660 0.539340 0.250000 Cd\n0.539340 0.460660 0.750000 Cd\n0.059687 0.940313 0.250000 Se\n0.379564 0.620436 0.447393 Se\n0.620436 0.379564 0.947393 Se\n0.620436 0.379564 0.552607 Se\n0.379564 0.620436 0.052607 Se\n0.940313 0.059687 0.750000 Se\n",
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{
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{
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"structure_string": "Li3 Co1 O6\n1.0\n3.538572 -6.504827 0.000000\n3.538572 6.504827 0.000000\n0.000000 0.000000 33.902373\nLi Co O\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.239776 O\n0.000000 0.000000 0.760224 O\n0.241097 0.972721 0.000000 O\n0.758903 0.027279 0.000000 O\n0.972721 0.241097 0.000000 O\n0.027279 0.758903 0.000000 O\n",
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{
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"id": "mp-1233414",
"created_at": "2022-09-04T14:46:56.233685Z",
"structure_string": "Sr4 Ca1 Mn2 Ga2 O11\n1.0\n-4.499867 4.059854 0.018079\n-4.500119 -4.060025 -0.018137\n-4.499945 0.034597 7.497141\nSr Ca Mn Ga O\n4 1 2 2 11\ndirect\n0.125725 0.636786 0.736472 Sr\n0.651774 0.159664 0.694771 Sr\n0.354538 0.846543 0.305222 Sr\n0.873229 0.362286 0.263530 Sr\n0.317708 0.817654 0.000000 Ca\n0.249357 0.249348 0.500016 Mn\n0.750654 0.750615 0.499999 Mn\n0.523877 0.401030 0.996974 Ga\n0.898115 0.021030 0.002998 Ga\n0.159127 0.028609 0.791497 O\n0.551331 0.661510 0.773672 O\n0.320152 0.450620 0.208497 O\n0.935199 0.824925 0.226340 O\n0.542552 0.015338 0.454547 O\n0.969884 0.497002 0.545488 O\n0.028394 0.028357 0.499968 O\n0.469913 0.469890 0.500011 O\n0.829275 0.329336 0.000014 O\n0.679172 0.838708 0.002976 O\n0.341452 0.182180 0.997011 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ca-Ga-Mn-O-Sr",
"density": 4.945635739332236,
"density_atomic": 0.07300963922786086,
"volume": 273.93643101810994,
"volume_molar": 8.24841873441544,
"formula_full": "Sr4 Ca1 Mn2 Ga2 O11",
"formula_reduced": "Sr4CaMn2Ga2O11",
"formula_anonymous": "AB2C2D4E11",
"energy": -138.2523941,
"energy_per_atom": -6.912619705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.3593941,
"band_gap": 0.6734999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0185431,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.657000Z",
"spacegroup": 5
},
{
"id": "mp-975577",
"created_at": "2022-09-04T14:46:56.234367Z",
"structure_string": "K6 La2 As4 O16\n1.0\n5.927271 0.000000 0.000000\n0.000000 7.688818 0.000000\n0.000000 0.290989 10.078185\nK La As O\n6 2 4 16\ndirect\n0.509166 0.010662 0.808782 K\n0.009166 0.989338 0.191218 K\n0.511228 0.859569 0.404195 K\n0.011228 0.140431 0.595805 K\n0.497495 0.315335 0.082505 K\n0.997495 0.684665 0.917495 K\n0.992022 0.490263 0.292499 La\n0.492022 0.509737 0.707501 La\n0.998048 0.253075 0.915637 As\n0.498048 0.746925 0.084363 As\n0.518509 0.298187 0.426660 As\n0.018509 0.701813 0.573340 As\n0.486604 0.966814 0.097872 O\n0.986604 0.033186 0.902128 O\n0.071920 0.483593 0.555711 O\n0.571920 0.516407 0.444289 O\n0.998371 0.788009 0.413998 O\n0.498371 0.211991 0.586002 O\n0.776562 0.747221 0.661759 O\n0.276562 0.252779 0.338241 O\n0.251526 0.782639 0.654292 O\n0.751526 0.217361 0.345708 O\n0.744915 0.667164 0.155567 O\n0.244915 0.332836 0.844433 O\n0.271817 0.652039 0.168505 O\n0.771817 0.347961 0.831495 O\n0.490427 0.680669 0.921942 O\n0.990427 0.319331 0.078058 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"La",
"As",
"O"
],
"chemical_system": "As-K-La-O",
"density": 3.8614924399625554,
"density_atomic": 0.060962299488543197,
"volume": 459.30025991329467,
"volume_molar": 9.878467201080165,
"formula_full": "K6 La2 As4 O16",
"formula_reduced": "K3La(AsO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -182.07609836,
"energy_per_atom": -6.502717798571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.08409836,
"band_gap": 3.8821,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.350000Z",
"spacegroup": 4
}
]
}