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{
"id": "mp-1179777",
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"structure_string": "Sr12 Nb8 Co4 O36\n1.0\n5.677295 0.000000 0.000000\n0.000000 13.241607 2.349950\n0.000000 3.481838 15.566440\nSr Nb Co O\n12 8 4 36\ndirect\n0.982223 0.062151 0.269093 Sr\n0.480332 0.103119 0.561775 Sr\n0.002605 0.260423 0.405365 Sr\n0.482223 0.437849 0.230907 Sr\n0.017777 0.937849 0.730907 Sr\n0.502605 0.239577 0.094635 Sr\n0.019668 0.603119 0.061775 Sr\n0.519668 0.896881 0.438225 Sr\n0.497395 0.760423 0.905365 Sr\n0.980332 0.396881 0.938225 Sr\n0.997395 0.739577 0.594635 Sr\n0.517777 0.562151 0.769093 Sr\n0.526856 0.676565 0.329909 Nb\n0.026856 0.823435 0.170091 Nb\n0.973144 0.176565 0.829909 Nb\n0.007773 0.663284 0.835478 Nb\n0.507773 0.836716 0.664522 Nb\n0.992227 0.336716 0.164522 Nb\n0.473144 0.323435 0.670091 Nb\n0.492227 0.163284 0.335478 Nb\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.308949 0.925244 0.562249 O\n0.969736 0.557592 0.773546 O\n0.718855 0.262336 0.757709 O\n0.448751 0.277062 0.385232 O\n0.806389 0.238218 0.276288 O\n0.551249 0.722938 0.614768 O\n0.691051 0.074756 0.437751 O\n0.802934 0.903561 0.606627 O\n0.514461 0.292521 0.570453 O\n0.697066 0.403561 0.106627 O\n0.451871 0.473149 0.630096 O\n0.781145 0.762336 0.257709 O\n0.014461 0.207479 0.929547 O\n0.470224 0.602973 0.059099 O\n0.218855 0.237664 0.742291 O\n0.548129 0.526851 0.369904 O\n0.281145 0.737664 0.242291 O\n0.197066 0.096439 0.393373 O\n0.051249 0.777062 0.885232 O\n0.030264 0.442408 0.226454 O\n0.808949 0.574756 0.937751 O\n0.693611 0.738218 0.776288 O\n0.302934 0.596439 0.893373 O\n0.951871 0.026851 0.869904 O\n0.306389 0.261782 0.223712 O\n0.530264 0.057592 0.273546 O\n0.048129 0.973149 0.130096 O\n0.029776 0.102973 0.559099 O\n0.970224 0.897027 0.440901 O\n0.191051 0.425244 0.062249 O\n0.948751 0.222938 0.114768 O\n0.529776 0.397027 0.940901 O\n0.485539 0.707479 0.429547 O\n0.193611 0.761782 0.723712 O\n0.985539 0.792521 0.070453 O\n0.469736 0.942408 0.726454 O\n",
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"formula_full": "Sr12 Nb8 Co4 O36",
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"updated_at": "2021-11-28T01:35:10.329000Z",
"spacegroup": 14
},
{
"id": "mp-761501",
"created_at": "2022-09-04T14:40:59.506154Z",
"structure_string": "Mn2 Co1 O6\n1.0\n1.448990 6.360557 0.000000\n-1.448990 6.360557 0.000000\n0.000000 1.442880 5.678706\nMn Co O\n2 1 6\ndirect\n0.665989 0.665989 0.169924 Mn\n0.334011 0.334011 0.830076 Mn\n0.000000 0.000000 0.500000 Co\n0.152843 0.152843 0.393022 O\n0.490214 0.490214 0.714253 O\n0.823149 0.823149 0.055340 O\n0.509786 0.509786 0.285747 O\n0.847157 0.847157 0.606978 O\n0.176851 0.176851 0.944660 O\n",
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"density": 4.200843325247712,
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"formula_full": "Mn2 Co1 O6",
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},
{
"id": "mp-974760",
"created_at": "2022-09-04T14:40:59.508942Z",
"structure_string": "Rb3 Th1\n1.0\n0.000000 5.009826 5.009826\n5.009826 0.000000 5.009826\n5.009826 5.009826 0.000000\nRb Th\n3 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Th\n",
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{
"id": "mp-1176655",
"created_at": "2022-09-04T14:40:59.518838Z",
"structure_string": "Mn6 O9 F3\n1.0\n3.312127 4.382850 0.000000\n-3.312127 4.382850 0.000000\n0.000000 2.486657 6.589258\nMn O F\n6 9 3\ndirect\n0.665019 0.665859 0.835377 Mn\n0.312338 0.352820 0.665865 Mn\n0.647180 0.687662 0.334135 Mn\n0.334141 0.334981 0.164623 Mn\n0.017585 0.982415 0.500000 Mn\n0.029119 0.970881 0.000000 Mn\n0.902375 0.896906 0.295807 O\n0.551274 0.575144 0.628014 O\n0.238983 0.223361 0.958239 O\n0.103094 0.097625 0.704193 O\n0.776639 0.761017 0.041761 O\n0.424856 0.448726 0.371986 O\n0.366310 0.980858 0.327413 O\n0.019142 0.633690 0.672587 O\n0.314540 0.685460 0.000000 O\n0.626922 0.055614 0.657350 F\n0.944386 0.373078 0.342650 F\n0.726099 0.273901 0.000000 F\n",
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"formula_full": "Mn6 O9 F3",
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"updated_at": "2021-11-28T01:34:59.150000Z",
"spacegroup": 5
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{
"id": "mp-601848",
"created_at": "2022-09-04T14:40:59.541753Z",
"structure_string": "Fe11 Co5\n1.0\n5.711692 0.000000 0.000000\n0.000000 5.711692 0.000000\n0.000000 0.000000 5.705879\nFe Co\n11 5\ndirect\n0.749742 0.749742 0.249850 Fe\n0.250258 0.749742 0.750150 Fe\n0.749742 0.250258 0.249850 Fe\n0.749742 0.250258 0.750150 Fe\n0.000000 0.000000 0.000000 Fe\n0.250258 0.749742 0.249850 Fe\n0.749742 0.749742 0.750150 Fe\n0.250258 0.250258 0.249850 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.250258 0.250258 0.750150 Fe\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n",
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"formula_full": "Fe11 Co5",
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{
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"structure_string": "Tl4 Fe6 Se8\n1.0\n5.532715 0.000000 0.000000\n0.000000 7.297159 0.000000\n0.000000 4.289744 10.391387\nTl Fe Se\n4 6 8\ndirect\n0.012591 0.500000 0.750000 Tl\n0.500000 0.500000 0.500000 Tl\n0.987409 0.500000 0.250000 Tl\n0.500000 0.500000 0.000000 Tl\n0.250451 0.997762 0.501175 Fe\n0.749549 0.002238 0.498825 Fe\n0.750076 0.000000 0.250000 Fe\n0.250451 0.002238 0.998825 Fe\n0.749549 0.997762 0.001175 Fe\n0.249924 0.000000 0.750000 Fe\n0.501585 0.799606 0.675220 Se\n0.002497 0.199575 0.576483 Se\n0.997503 0.800425 0.423517 Se\n0.498415 0.200394 0.324780 Se\n0.498415 0.799606 0.175220 Se\n0.997503 0.199575 0.076483 Se\n0.002497 0.800425 0.923517 Se\n0.501585 0.200394 0.824780 Se\n",
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{
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{
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"structure_string": "Rb2 Hg1 Ru1 F6\n1.0\n0.000000 4.850435 4.850435\n4.850435 0.000000 4.850435\n4.850435 4.850435 0.000000\nRb Hg Ru F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Ru\n0.797991 0.202009 0.202009 F\n0.202009 0.202009 0.797991 F\n0.202009 0.797991 0.797991 F\n0.202009 0.797991 0.202009 F\n0.797991 0.202009 0.797991 F\n0.797991 0.797991 0.202009 F\n",
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{
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"structure_string": "Er2 Cr2 Te2 O12\n1.0\n-2.692397 -4.663368 0.000000\n-2.692397 4.663368 0.000000\n0.000000 0.000000 -8.623189\nEr Cr Te O\n2 2 2 12\ndirect\n0.333333 0.666667 0.750000 Er\n0.666667 0.333333 0.250000 Er\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.666667 0.333333 0.750000 Te\n0.333333 0.666667 0.250000 Te\n0.961048 0.313911 0.876028 O\n0.038952 0.686089 0.123972 O\n0.352863 0.038952 0.876028 O\n0.352863 0.313911 0.623972 O\n0.647137 0.961048 0.123972 O\n0.647137 0.686089 0.376028 O\n0.686089 0.647137 0.876028 O\n0.686089 0.038952 0.623972 O\n0.313911 0.352863 0.123972 O\n0.313911 0.961048 0.376028 O\n0.961048 0.647137 0.623972 O\n0.038952 0.352863 0.376028 O\n",
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},
{
"id": "mp-861234",
"created_at": "2022-09-04T14:41:05.431213Z",
"structure_string": "Li2 Mn2 V2 O8\n1.0\n-4.199350 4.301067 -0.065240\n4.199387 -0.065204 4.301057\n4.199389 4.301105 -0.065206\nLi Mn V O\n2 2 2 8\ndirect\n0.499941 0.999930 0.500009 Li\n0.000053 0.500042 0.500006 Li\n0.500204 0.000362 0.999584 Mn\n0.499996 0.499809 0.500154 Mn\n0.121543 0.249975 0.128476 V\n0.878390 0.749976 0.871623 V\n0.755187 0.005310 0.250147 O\n0.758711 0.519198 0.222076 O\n0.241254 0.019205 0.239535 O\n0.244536 0.494662 0.250140 O\n0.755472 0.505352 0.749891 O\n0.758716 0.980779 0.760495 O\n0.241250 0.480779 0.777966 O\n0.244748 0.994621 0.749899 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 3.780420515684329,
"density_atomic": 0.09012851672953155,
"volume": 155.33374461284964,
"volume_molar": 6.681726248831945,
"formula_full": "Li2 Mn2 V2 O8",
"formula_reduced": "LiMnVO4",
"formula_anonymous": "ABCD4",
"energy": -112.76721042,
"energy_per_atom": -8.054800744285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.53521042,
"band_gap": 1.7173000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9949178,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.973000Z",
"spacegroup": 74
},
{
"id": "mp-883909",
"created_at": "2022-09-04T14:41:01.759985Z",
"structure_string": "Mn5 O1 F11\n1.0\n5.263254 0.000000 0.000000\n-2.507011 -5.130122 0.000000\n0.221087 2.855615 -8.779116\nMn O F\n5 1 11\ndirect\n0.239333 0.609315 0.415702 Mn\n0.464216 0.565976 0.172158 Mn\n0.671005 0.621134 0.891433 Mn\n0.970071 0.665921 0.635709 Mn\n0.980838 0.985428 0.001517 Mn\n0.597123 0.760197 0.990000 O\n0.972713 0.135403 0.796893 F\n0.047406 0.731880 0.468073 F\n0.567391 0.522519 0.590830 F\n0.460544 0.082027 0.288589 F\n0.371759 0.753590 0.711409 F\n0.393298 0.120571 0.029618 F\n0.385293 0.494199 0.338017 F\n0.046111 0.541768 0.077516 F\n0.911124 0.787023 0.201361 F\n0.987045 0.153205 0.524496 F\n0.898411 0.471744 0.853688 F\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.500268450751777,
"density_atomic": 0.07171600873982185,
"volume": 237.04609749929355,
"volume_molar": 8.397205680878999,
"formula_full": "Mn5 O1 F11",
"formula_reduced": "Mn5OF11",
"formula_anonymous": "AB5C11",
"energy": -71.51195308,
"energy_per_atom": -4.206585475294117,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.40295308,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9612607,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.384000Z",
"spacegroup": 1
}
]
}