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{
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{
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{
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{
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{
"id": "mp-1194186",
"created_at": "2022-09-04T14:45:21.001040Z",
"structure_string": "Dy6 Fe23\n1.0\n-6.018094 -6.018094 0.000000\n-6.018094 0.000000 -6.018094\n0.000000 -6.018094 -6.018094\nDy Fe\n6 23\ndirect\n0.710235 0.289765 0.289765 Dy\n0.710235 0.289765 0.710235 Dy\n0.710235 0.710235 0.289765 Dy\n0.289765 0.710235 0.710235 Dy\n0.289765 0.710235 0.289765 Dy\n0.289765 0.289765 0.710235 Dy\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.634696 0.121768 0.121768 Fe\n0.121768 0.634696 0.121768 Fe\n0.121768 0.121768 0.634696 Fe\n0.121768 0.121768 0.121768 Fe\n0.365304 0.878232 0.878232 Fe\n0.878232 0.365304 0.878232 Fe\n0.878232 0.878232 0.365304 Fe\n0.878232 0.878232 0.878232 Fe\n0.027537 0.324154 0.324154 Fe\n0.324154 0.027537 0.324154 Fe\n0.324154 0.324154 0.027537 Fe\n0.324154 0.324154 0.324154 Fe\n0.972463 0.675846 0.675846 Fe\n0.675846 0.972463 0.675846 Fe\n0.675846 0.675846 0.972463 Fe\n0.675846 0.675846 0.675846 Fe\n",
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{
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"created_at": "2022-09-04T14:45:21.006362Z",
"structure_string": "Sr6 Co2 Ru2 O12\n1.0\n4.802980 2.830165 3.679711\n-4.937572 2.843565 3.847576\n-0.057100 -5.585264 3.698245\nSr Co Ru O\n6 2 2 12\ndirect\n0.614432 0.891469 0.250624 Sr\n0.885310 0.248776 0.614833 Sr\n0.249931 0.608743 0.884320 Sr\n0.114663 0.751316 0.385159 Sr\n0.750923 0.391639 0.115798 Sr\n0.385601 0.108813 0.750098 Sr\n0.234054 0.254021 0.265983 Co\n0.766480 0.743669 0.733903 Co\n0.999501 0.000099 0.999872 Ru\n0.499852 0.500112 0.499660 Ru\n0.526922 0.213781 0.400682 O\n0.207814 0.409006 0.536802 O\n0.416799 0.555128 0.220365 O\n0.032117 0.907627 0.708233 O\n0.897977 0.714067 0.026660 O\n0.720448 0.060917 0.922306 O\n0.472859 0.786111 0.599506 O\n0.792089 0.591074 0.462504 O\n0.583842 0.445237 0.779045 O\n0.967231 0.092369 0.291900 O\n0.102022 0.286094 0.973216 O\n0.279131 0.939929 0.078531 O\n",
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{
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"structure_string": "Li2 V6 O10 F6\n1.0\n3.790064 0.000000 0.000000\n0.000000 6.663119 0.000000\n0.000000 2.987338 11.879842\nLi V O F\n2 6 10 6\ndirect\n0.000000 0.185877 0.300806 Li\n0.500000 0.809020 0.687598 Li\n0.500000 0.135480 0.059151 V\n0.500000 0.316275 0.538001 V\n0.500000 0.244223 0.811913 V\n0.000000 0.735041 0.201126 V\n0.000000 0.683818 0.461220 V\n0.000000 0.889918 0.915937 V\n0.000000 0.038669 0.080365 O\n0.500000 0.143715 0.673565 O\n0.000000 0.194110 0.826929 O\n0.000000 0.494657 0.278376 O\n0.000000 0.384392 0.517560 O\n0.500000 0.351511 0.950011 O\n0.500000 0.614121 0.480869 O\n0.000000 0.864160 0.329818 O\n0.000000 0.775690 0.811013 O\n0.500000 0.969568 0.935050 O\n0.500000 0.209289 0.198063 F\n0.500000 0.173041 0.425495 F\n0.000000 0.658045 0.051948 F\n0.500000 0.507410 0.714237 F\n0.500000 0.796922 0.175283 F\n0.000000 0.825046 0.575666 F\n",
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{
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"structure_string": "Sr1 Eu1 Y1 Co1 O6\n1.0\n0.000000 -4.031115 -4.031115\n4.031115 -0.000000 -4.031115\n4.031115 -4.031115 0.000000\nSr Eu Y Co O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Y\n-0.000000 -0.000000 -0.000000 Co\n0.769895 0.230105 0.230105 O\n0.230105 0.769895 0.769895 O\n0.769895 0.230105 0.769895 O\n0.230105 0.769895 0.230105 O\n0.769895 0.769895 0.230105 O\n0.230105 0.230105 0.769895 O\n",
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{
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"created_at": "2022-09-04T14:45:21.066233Z",
"structure_string": "Li12 V4 Si4 C4 O28\n1.0\n-0.000061 6.486829 0.000565\n0.395827 0.000877 10.113198\n8.387450 -0.000051 0.373105\nLi V Si C O\n12 4 4 4 28\ndirect\n0.250002 0.387560 0.108717 Li\n0.249960 0.887078 0.108704 Li\n0.750025 0.112924 0.891205 Li\n0.749911 0.613273 0.891135 Li\n0.036178 0.122240 0.291867 Li\n0.036712 0.621731 0.292073 Li\n0.463349 0.122012 0.292126 Li\n0.463403 0.621736 0.292037 Li\n0.536318 0.377473 0.707851 Li\n0.536410 0.877571 0.707952 Li\n0.963621 0.377532 0.707779 Li\n0.963584 0.877537 0.707982 Li\n0.749987 0.903247 0.319905 V\n0.250064 0.596605 0.680077 V\n0.750002 0.403364 0.319804 V\n0.249902 0.096683 0.680330 V\n0.250059 0.357012 0.420487 Si\n0.249997 0.857074 0.420485 Si\n0.749938 0.142904 0.579571 Si\n0.750071 0.642592 0.579628 Si\n0.750142 0.350228 0.029619 C\n0.749966 0.849960 0.029894 C\n0.250002 0.150348 0.970188 C\n0.249985 0.650170 0.970119 C\n0.250154 0.183409 0.114843 O\n0.249984 0.682979 0.114908 O\n0.749951 0.316675 0.885162 O\n0.749941 0.817051 0.885107 O\n0.749699 0.473070 0.064644 O\n0.749951 0.972737 0.065467 O\n0.249956 0.027534 0.934763 O\n0.249996 0.527410 0.934412 O\n0.750786 0.260288 0.151209 O\n0.750018 0.759823 0.151049 O\n0.249892 0.240371 0.848851 O\n0.249987 0.740357 0.849042 O\n0.249817 0.193773 0.449313 O\n0.249987 0.693879 0.449585 O\n0.750049 0.306115 0.550983 O\n0.750016 0.805788 0.550372 O\n0.749852 0.081724 0.405222 O\n0.750009 0.581140 0.405453 O\n0.250074 0.418424 0.594732 O\n0.250003 0.918144 0.594842 O\n0.055978 0.410495 0.304755 O\n0.055783 0.910061 0.304750 O\n0.444380 0.410196 0.304814 O\n0.444203 0.910002 0.304752 O\n0.555695 0.090043 0.695325 O\n0.555824 0.589870 0.695385 O\n0.944160 0.089941 0.695315 O\n0.944265 0.589847 0.695408 O\n",
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{
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"created_at": "2022-09-04T14:45:21.049792Z",
"structure_string": "Cr4 Te8 O22\n1.0\n7.740436 0.000000 0.000000\n0.000000 7.121741 0.000000\n0.000000 1.637654 9.792536\nCr Te O\n4 8 22\ndirect\n0.498961 0.682243 0.384618 Cr\n0.998961 0.317757 0.115382 Cr\n0.501039 0.317757 0.615382 Cr\n0.001039 0.682243 0.884618 Cr\n0.144989 0.856471 0.174712 Te\n0.644989 0.143529 0.325288 Te\n0.855011 0.143529 0.825288 Te\n0.355011 0.856471 0.674712 Te\n0.139878 0.327560 0.413533 Te\n0.639878 0.672440 0.086467 Te\n0.860122 0.672440 0.586467 Te\n0.360122 0.327560 0.913533 Te\n0.350598 0.841764 0.486140 O\n0.850598 0.158236 0.013860 O\n0.649402 0.158236 0.513860 O\n0.149402 0.841764 0.986140 O\n0.360296 0.437122 0.449634 O\n0.860296 0.562878 0.050366 O\n0.639704 0.562878 0.550366 O\n0.139704 0.437122 0.949634 O\n0.630947 0.530247 0.263498 O\n0.130947 0.469753 0.236502 O\n0.369053 0.469753 0.736502 O\n0.869053 0.530247 0.763498 O\n0.687537 0.874879 0.345300 O\n0.187537 0.125121 0.154700 O\n0.312463 0.125121 0.654700 O\n0.812463 0.874879 0.845300 O\n0.382591 0.795565 0.208595 O\n0.882591 0.204435 0.291405 O\n0.617409 0.204435 0.791405 O\n0.117409 0.795565 0.708595 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
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"Te",
"O"
],
"chemical_system": "Cr-O-Te",
"density": 4.862631241735118,
"density_atomic": 0.06298427587761939,
"volume": 539.8172722674968,
"volume_molar": 9.561339994923854,
"formula_full": "Cr4 Te8 O22",
"formula_reduced": "Cr2Te4O11",
"formula_anonymous": "A2B4C11",
"energy": -232.18276091,
"energy_per_atom": -6.828904732647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.07276091,
"band_gap": 0.5305,
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"is_magnetic": true,
"total_magnetization": 12.0020896,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.099000Z",
"spacegroup": 14
},
{
"id": "mp-1978272",
"created_at": "2022-09-04T14:45:21.052589Z",
"structure_string": "Fe2 Se2\n1.0\n-3.278534 0.000000 -2.356270\n3.278534 0.000000 -2.356270\n0.000000 -4.401274 0.000000\nFe Se\n2 2\ndirect\n0.903733 0.096267 0.750000 Fe\n0.096267 0.903733 0.250000 Fe\n0.268813 0.731187 0.750000 Se\n0.731187 0.268813 0.250000 Se\n",
"nsites": 4,
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"elements": [
"Fe",
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],
"chemical_system": "Fe-Se",
"density": 6.583729001533996,
"density_atomic": 0.05882295580524984,
"volume": 68.00066309559723,
"volume_molar": 10.237739123375597,
"formula_full": "Fe2 Se2",
"formula_reduced": "FeSe",
"formula_anonymous": "AB",
"energy": -24.9613233,
"energy_per_atom": -6.240330825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -24.0173233,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.735000Z",
"spacegroup": 63
},
{
"id": "mp-767480",
"created_at": "2022-09-04T14:45:21.062244Z",
"structure_string": "Li6 Cu4 Sb2 O12\n1.0\n2.787099 4.360667 0.043918\n-2.787099 4.360667 -0.043918\n-0.726217 0.000000 9.875870\nLi Cu Sb O\n6 4 2 12\ndirect\n0.320123 0.844959 0.998596 Li\n0.155041 0.679877 0.498596 Li\n0.910526 0.910526 0.750000 Li\n0.089474 0.089474 0.250000 Li\n0.844959 0.320123 0.501404 Li\n0.679877 0.155041 0.001404 Li\n0.000000 0.500000 0.000000 Cu\n0.587736 0.587736 0.750000 Cu\n0.412264 0.412264 0.250000 Cu\n0.500000 0.000000 0.500000 Cu\n0.248902 0.248902 0.750000 Sb\n0.751098 0.751098 0.250000 Sb\n0.571776 0.920133 0.851417 O\n0.301408 0.534540 0.870085 O\n0.079867 0.428224 0.351417 O\n0.987537 0.208101 0.885781 O\n0.465460 0.698592 0.370085 O\n0.791899 0.012463 0.385781 O\n0.208101 0.987537 0.614219 O\n0.534540 0.301408 0.629915 O\n0.012463 0.791899 0.114219 O\n0.920133 0.571776 0.648583 O\n0.698592 0.465460 0.129915 O\n0.428224 0.079867 0.148583 O\n",
"nsites": 24,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "Cu-Li-O-Sb",
"density": 5.053083457814078,
"density_atomic": 0.09986139424248104,
"volume": 240.33311553535668,
"volume_molar": 6.03049937934692,
"formula_full": "Li6 Cu4 Sb2 O12",
"formula_reduced": "Li3Cu2SbO6",
"formula_anonymous": "AB2C3D6",
"energy": -137.483683,
"energy_per_atom": -5.7284867916666675,
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"energy_uncorrected": -129.239683,
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"updated_at": "2021-11-28T01:37:04.028000Z",
"spacegroup": 15
}
]
}