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{
"id": "mp-1048461",
"created_at": "2022-09-04T14:39:41.542958Z",
"structure_string": "Ba2 Mn2 Tl1 O7\n1.0\n3.777902 0.000000 0.000000\n0.000000 3.777902 0.000000\n0.000000 0.000000 14.137122\nBa Mn Tl O\n2 2 1 7\ndirect\n0.500000 0.500000 0.699680 Ba\n0.500000 0.500000 0.300320 Ba\n0.000000 0.000000 0.871334 Mn\n0.000000 0.000000 0.128666 Mn\n0.000000 0.000000 0.500000 Tl\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.851129 O\n0.500000 0.000000 0.851129 O\n0.000000 0.500000 0.148871 O\n0.500000 0.000000 0.148871 O\n0.000000 0.000000 0.647692 O\n0.000000 0.000000 0.352308 O\n",
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{
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{
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"structure_string": "Rh8 F40\n1.0\n10.141926 0.000000 0.000000\n0.000000 5.692590 0.000000\n0.000000 2.433487 12.403981\nRh F\n8 40\ndirect\n0.249163 0.995225 0.496168 Rh\n0.749163 0.004775 0.003832 Rh\n0.750837 0.004775 0.503832 Rh\n0.250837 0.995225 0.996168 Rh\n0.498768 0.699767 0.699465 Rh\n0.998768 0.300233 0.800535 Rh\n0.501232 0.300233 0.300535 Rh\n0.001232 0.699767 0.199465 Rh\n0.169760 0.092780 0.361625 F\n0.669760 0.907220 0.138375 F\n0.830240 0.907220 0.638375 F\n0.330240 0.092780 0.861625 F\n0.100677 0.814749 0.546527 F\n0.600677 0.185251 0.953473 F\n0.899323 0.185251 0.453473 F\n0.399323 0.814749 0.046527 F\n0.330085 0.735016 0.453353 F\n0.830085 0.264984 0.046647 F\n0.669915 0.264984 0.546647 F\n0.169915 0.735016 0.953353 F\n0.186332 0.260579 0.546220 F\n0.686332 0.739421 0.953780 F\n0.813668 0.739421 0.453780 F\n0.313668 0.260579 0.046220 F\n0.334534 0.889897 0.644123 F\n0.834534 0.110103 0.855877 F\n0.665466 0.110103 0.355877 F\n0.165466 0.889897 0.144123 F\n0.413328 0.191671 0.446972 F\n0.913328 0.808329 0.053028 F\n0.586672 0.808329 0.553028 F\n0.086672 0.191671 0.946972 F\n0.648351 0.525092 0.752251 F\n0.148351 0.474908 0.747749 F\n0.351649 0.474908 0.247749 F\n0.851649 0.525092 0.252251 F\n0.430476 0.443353 0.645192 F\n0.930476 0.556647 0.854808 F\n0.569524 0.556647 0.354808 F\n0.069524 0.443353 0.145192 F\n0.413318 0.603304 0.831575 F\n0.913318 0.396696 0.668425 F\n0.586682 0.396696 0.168425 F\n0.086682 0.603304 0.331575 F\n0.563321 0.976459 0.739045 F\n0.063321 0.023541 0.760955 F\n0.436679 0.023541 0.260955 F\n0.936679 0.976459 0.239045 F\n",
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{
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"structure_string": "La2 Mn2 Si4\n1.0\n2.081669 -8.868134 0.000000\n2.081669 8.868134 0.000000\n0.000000 0.000000 4.026925\nLa Mn Si\n2 2 4\ndirect\n0.102528 0.897472 0.250000 La\n0.897472 0.102528 0.750000 La\n0.249180 0.750820 0.750000 Mn\n0.750820 0.249180 0.250000 Mn\n0.320136 0.679864 0.250000 Si\n0.679864 0.320136 0.750000 Si\n0.536245 0.463755 0.750000 Si\n0.463755 0.536245 0.250000 Si\n",
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{
"id": "mp-1094650",
"created_at": "2022-09-04T14:39:41.490120Z",
"structure_string": "Mg3 Ga3\n1.0\n1.602909 5.312847 0.000000\n-1.602909 5.312847 0.000000\n0.000000 2.335167 7.029258\nMg Ga\n3 3\ndirect\n0.024895 0.024895 0.987830 Mg\n0.373679 0.373679 0.733329 Mg\n0.329403 0.329403 0.336529 Mg\n0.657577 0.657577 0.646859 Ga\n0.049212 0.049212 0.382508 Ga\n0.731901 0.731901 0.079612 Ga\n",
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{
"id": "mp-1046267",
"created_at": "2022-09-04T14:39:41.465372Z",
"structure_string": "Ba2 Ti3 Tl2 Zn2 O10\n1.0\n3.867134 0.000000 0.000000\n0.000279 3.879864 0.000000\n-1.144992 -0.947763 19.907527\nBa Ti Tl Zn O\n2 3 2 2 10\ndirect\n0.113475 0.170059 0.320973 Ba\n0.778773 0.815616 0.676725 Ba\n0.337226 0.338254 0.820431 Ti\n0.574448 0.613472 0.178281 Ti\n0.357745 0.587371 0.001704 Ti\n0.707454 0.723605 0.439863 Tl\n0.252173 0.265007 0.557697 Tl\n0.862736 0.857256 0.895105 Zn\n0.042705 0.092187 0.103153 Zn\n0.351546 0.841646 0.845098 O\n0.307758 0.331109 0.731177 O\n0.845799 0.321843 0.842667 O\n0.806808 0.749291 0.554061 O\n0.827843 0.620843 0.981187 O\n0.071597 0.603118 0.151612 O\n0.579097 0.636370 0.267718 O\n0.595937 0.107765 0.159023 O\n0.274736 0.236068 0.443221 O\n0.313233 0.107082 0.021271 O\n",
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"formula_full": "Ba2 Ti3 Tl2 Zn2 O10",
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{
"id": "mp-761150",
"created_at": "2022-09-04T14:39:41.414879Z",
"structure_string": "Li8 V4 P6 O24\n1.0\n4.561465 7.565120 0.000000\n-4.561465 7.565120 0.000000\n0.000000 4.814773 7.154888\nLi V P O\n8 4 6 24\ndirect\n0.206052 0.209486 0.452337 Li\n0.790514 0.793948 0.047663 Li\n0.427367 0.806747 0.701085 Li\n0.806747 0.427367 0.201085 Li\n0.193253 0.572633 0.798915 Li\n0.572633 0.193253 0.298915 Li\n0.209486 0.206052 0.952337 Li\n0.793948 0.790514 0.547663 Li\n0.139538 0.640466 0.145269 V\n0.359534 0.860462 0.354731 V\n0.640466 0.139538 0.645269 V\n0.860462 0.359534 0.854731 V\n0.739847 0.553921 0.460782 P\n0.446079 0.260153 0.039218 P\n0.035236 0.964764 0.750000 P\n0.964764 0.035236 0.250000 P\n0.553921 0.739847 0.960782 P\n0.260153 0.446079 0.539218 P\n0.570374 0.726551 0.469275 O\n0.879387 0.590694 0.256369 O\n0.702976 0.385290 0.492977 O\n0.614710 0.297024 0.007023 O\n0.409306 0.120613 0.243631 O\n0.273449 0.429626 0.030725 O\n0.013180 0.129603 0.784378 O\n0.058626 0.778326 0.910080 O\n0.129603 0.013180 0.284378 O\n0.778326 0.058626 0.410080 O\n0.811871 0.532401 0.604459 O\n0.532401 0.811871 0.104459 O\n0.467599 0.188129 0.895541 O\n0.188129 0.467599 0.395541 O\n0.221674 0.941374 0.589920 O\n0.870397 0.986820 0.715622 O\n0.941374 0.221674 0.089920 O\n0.986820 0.870397 0.215622 O\n0.726551 0.570374 0.969275 O\n0.590694 0.879387 0.756369 O\n0.385290 0.702976 0.992977 O\n0.297024 0.614710 0.507023 O\n0.120613 0.409306 0.743631 O\n0.429626 0.273449 0.530725 O\n",
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{
"id": "mp-1217288",
"created_at": "2022-09-04T14:39:41.479555Z",
"structure_string": "Ti10 Fe1 Sb5\n1.0\n0.000000 0.000000 5.221711\n-5.251108 5.251108 2.610855\n-5.251108 -5.251108 -2.610855\nTi Fe Sb\n10 1 5\ndirect\n0.436104 0.858263 0.708703 Ti\n0.585664 0.141737 0.291297 Ti\n0.914336 0.291297 0.141737 Ti\n0.063896 0.708703 0.858263 Ti\n0.727401 0.708703 0.141737 Ti\n0.294366 0.291297 0.858263 Ti\n0.772599 0.141737 0.708703 Ti\n0.205634 0.858263 0.291297 Ti\n0.250000 0.500000 0.500000 Ti\n0.750000 0.500000 0.500000 Ti\n0.750000 0.000000 0.000000 Fe\n0.336130 0.500000 0.172259 Sb\n0.663870 0.500000 0.827741 Sb\n0.836130 0.827741 0.500000 Sb\n0.163870 0.172259 0.500000 Sb\n0.250000 0.000000 0.000000 Sb\n",
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"formula_full": "Ti10 Fe1 Sb5",
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{
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"structure_string": "K1 Ca3\n1.0\n-2.851248 2.851248 5.829977\n2.851248 -2.851248 5.829977\n2.851248 2.851248 -5.829977\nK Ca\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Ca\n0.250000 0.750000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n",
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{
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"structure_string": "Nb12 Si4 Ni8\n1.0\n0.000000 5.607721 5.607721\n5.607721 0.000000 5.607721\n5.607721 5.607721 0.000000\nNb Si Ni\n12 4 8\ndirect\n0.702507 0.297493 0.702507 Nb\n0.952507 0.547493 0.547493 Nb\n0.547493 0.952507 0.952507 Nb\n0.952507 0.547493 0.952507 Nb\n0.547493 0.547493 0.952507 Nb\n0.952507 0.952507 0.547493 Nb\n0.702507 0.702507 0.297493 Nb\n0.297493 0.702507 0.702507 Nb\n0.702507 0.297493 0.297493 Nb\n0.297493 0.297493 0.702507 Nb\n0.547493 0.952507 0.547493 Nb\n0.297493 0.702507 0.297493 Nb\n0.125000 0.125000 0.125000 Si\n0.625000 0.125000 0.125000 Si\n0.125000 0.625000 0.125000 Si\n0.125000 0.125000 0.625000 Si\n0.332340 0.332340 0.332340 Ni\n0.247019 0.917660 0.917660 Ni\n0.917660 0.247019 0.917660 Ni\n0.917660 0.917660 0.247019 Ni\n0.332340 0.002981 0.332340 Ni\n0.332340 0.332340 0.002981 Ni\n0.002981 0.332340 0.332340 Ni\n0.917660 0.917660 0.917660 Ni\n",
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{
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"created_at": "2022-09-04T14:39:41.476013Z",
"structure_string": "Y2 Sb2 W4 O16\n1.0\n5.658538 0.000000 0.000000\n0.000000 5.410566 0.000000\n0.000000 3.934444 10.382347\nY Sb W O\n2 2 4 16\ndirect\n0.739075 0.000000 0.250000 Y\n0.260925 0.000000 0.750000 Y\n0.334051 0.500000 0.250000 Sb\n0.665949 0.500000 0.750000 Sb\n0.172894 0.251260 0.002764 W\n0.172894 0.748740 0.497236 W\n0.827106 0.748740 0.997236 W\n0.827106 0.251260 0.502764 W\n0.402222 0.748115 0.370039 O\n0.402222 0.251885 0.129961 O\n0.597778 0.251885 0.629961 O\n0.597778 0.748115 0.870039 O\n0.934852 0.111288 0.885765 O\n0.934852 0.888712 0.614235 O\n0.065148 0.888712 0.114235 O\n0.065148 0.111288 0.385765 O\n0.604239 0.254698 0.363621 O\n0.604239 0.745302 0.136379 O\n0.395761 0.745302 0.636379 O\n0.395761 0.254698 0.863621 O\n0.898743 0.631831 0.400914 O\n0.101257 0.368169 0.599086 O\n0.898743 0.368169 0.099086 O\n0.101257 0.631831 0.900914 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Sb",
"W",
"O"
],
"chemical_system": "O-Sb-W-Y",
"density": 7.379909975777523,
"density_atomic": 0.07550379242823664,
"volume": 317.8648280854375,
"volume_molar": 7.975944739098776,
"formula_full": "Y2 Sb2 W4 O16",
"formula_reduced": "YSb(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -210.70211702,
"energy_per_atom": -8.779254875833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.95811702,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9998691,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.328000Z",
"spacegroup": 13
},
{
"id": "mp-12094",
"created_at": "2022-09-04T14:39:41.528395Z",
"structure_string": "Li2 Sn1 Ge1\n1.0\n0.000000 3.445100 3.445100\n3.445100 0.000000 3.445100\n3.445100 3.445100 0.000000\nLi Sn Ge\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sn\n0.750000 0.750000 0.750000 Ge\n",
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"nelements": 3,
"elements": [
"Li",
"Sn",
"Ge"
],
"chemical_system": "Ge-Li-Sn",
"density": 4.167337570939653,
"density_atomic": 0.048913022248592467,
"volume": 81.777813271702,
"volume_molar": 12.311937564179638,
"formula_full": "Li2 Sn1 Ge1",
"formula_reduced": "Li2SnGe",
"formula_anonymous": "ABC2",
"energy": -13.06849166,
"energy_per_atom": -3.267122915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.06849166,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001398,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.915000Z",
"spacegroup": 216
}
]
}