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{
"id": "mp-1095814",
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{
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{
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"structure_string": "Li2 Cu2 C2 O6 F2\n1.0\n3.686532 0.000000 0.000000\n0.000000 4.783907 0.000000\n0.000000 0.000000 8.880588\nLi Cu C O F\n2 2 2 6 2\ndirect\n0.500000 0.243423 0.598527 Li\n0.500000 0.756577 0.098527 Li\n0.000000 0.236417 0.237118 Cu\n0.000000 0.763583 0.737118 Cu\n0.000000 0.777259 0.416520 C\n0.000000 0.222741 0.916520 C\n0.000000 0.389446 0.031547 O\n0.000000 0.047807 0.436024 O\n0.000000 0.672621 0.282872 O\n0.000000 0.610554 0.531547 O\n0.000000 0.327379 0.782872 O\n0.000000 0.952193 0.936024 O\n0.500000 0.099664 0.197593 F\n0.500000 0.900336 0.697593 F\n",
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"elements": [
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"formula_full": "Li2 Cu2 C2 O6 F2",
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"spacegroup": 26
},
{
"id": "mp-1225570",
"created_at": "2022-09-04T14:40:59.459838Z",
"structure_string": "Dy1 H1 C4\n1.0\n-3.761732 0.000000 0.000000\n0.000000 3.761732 0.000000\n0.000000 0.000000 -6.003050\nDy H C\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 H\n0.000000 0.000000 0.394759 C\n0.500000 0.500000 0.892869 C\n0.500000 0.500000 0.107131 C\n0.000000 0.000000 0.605241 C\n",
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"spacegroup": 123
},
{
"id": "mp-1219478",
"created_at": "2022-09-04T14:40:59.480173Z",
"structure_string": "Sb4 As4 Rh4\n1.0\n0.000000 -6.402415 0.000000\n-5.813163 0.000000 2.731836\n-0.036875 0.000000 -6.496513\nSb As Rh\n4 4 4\ndirect\n0.129902 0.844117 0.131760 Sb\n0.629902 0.155883 0.368240 Sb\n0.870098 0.155883 0.868240 Sb\n0.370098 0.844117 0.631760 Sb\n0.863433 0.653000 0.323633 As\n0.363433 0.347000 0.176367 As\n0.136567 0.347000 0.676367 As\n0.636567 0.653000 0.823633 As\n0.508075 0.715288 0.204264 Rh\n0.008075 0.284712 0.295736 Rh\n0.491925 0.284712 0.795736 Rh\n0.991925 0.715288 0.704264 Rh\n",
"nsites": 12,
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"elements": [
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],
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"density": 8.208024686474783,
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"volume": 242.43400935143092,
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"formula_full": "Sb4 As4 Rh4",
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"spacegroup": 14
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{
"id": "mp-770248",
"created_at": "2022-09-04T14:40:58.614343Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n6.240134 0.000000 0.000000\n0.000000 8.421036 0.000000\n0.000000 0.743210 10.230409\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.971163 0.742465 0.625892 Li\n0.528837 0.742465 0.125892 Li\n0.028837 0.257535 0.374108 Li\n0.471163 0.257535 0.874108 Li\n0.250133 0.669663 0.354331 Mn\n0.249867 0.669663 0.854331 Mn\n0.749867 0.330337 0.645669 Mn\n0.750133 0.330337 0.145669 Mn\n0.756684 0.574088 0.387649 P\n0.743316 0.574088 0.887649 P\n0.243316 0.425912 0.612351 P\n0.256684 0.425912 0.112351 P\n0.245143 0.949074 0.395278 C\n0.254857 0.949074 0.895278 C\n0.754857 0.050926 0.604722 C\n0.745143 0.050926 0.104722 C\n0.262225 0.893989 0.278532 O\n0.767780 0.909857 0.581686 O\n0.237775 0.893989 0.778532 O\n0.241215 0.828041 0.486807 O\n0.732220 0.909857 0.081686 O\n0.258785 0.828041 0.986807 O\n0.946218 0.686206 0.348368 O\n0.559471 0.675232 0.342246 O\n0.940529 0.675232 0.842246 O\n0.553782 0.686206 0.848368 O\n0.231461 0.584360 0.678824 O\n0.760934 0.535059 0.538732 O\n0.268539 0.584360 0.178824 O\n0.739066 0.535059 0.038732 O\n0.239066 0.464941 0.461268 O\n0.768539 0.415640 0.321176 O\n0.260934 0.464941 0.961268 O\n0.731461 0.415640 0.821176 O\n0.053782 0.313794 0.651632 O\n0.440529 0.324768 0.657754 O\n0.446218 0.313794 0.151632 O\n0.059471 0.324768 0.157754 O\n0.758785 0.171959 0.513193 O\n0.232220 0.090143 0.418314 O\n0.741215 0.171959 0.013193 O\n0.737775 0.106011 0.721468 O\n0.267780 0.090143 0.918314 O\n0.762225 0.106011 0.221468 O\n",
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"formula_full": "Li4 Mn4 P4 C4 O28",
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{
"id": "mp-1208833",
"created_at": "2022-09-04T14:40:59.686897Z",
"structure_string": "Sr2 La2 Tl2 Cu3 O10\n1.0\n3.963676 0.000000 0.000000\n0.000000 3.963676 0.000000\n-1.981838 -1.981838 17.735726\nSr La Tl Cu O\n2 2 2 3 10\ndirect\n0.353234 0.353234 0.706468 Sr\n0.646766 0.646766 0.293532 Sr\n0.450755 0.450755 0.901511 La\n0.549245 0.549245 0.098489 La\n0.218582 0.218582 0.437164 Tl\n0.781418 0.781418 0.562836 Tl\n0.095568 0.095568 0.191136 Cu\n0.904432 0.904432 0.808864 Cu\n0.000000 0.000000 0.000000 Cu\n0.091147 0.591147 0.182293 O\n0.908853 0.408853 0.817707 O\n0.591147 0.091147 0.182293 O\n0.408853 0.908853 0.817707 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.279795 0.279795 0.559589 O\n0.720205 0.720205 0.440411 O\n0.158407 0.158407 0.316814 O\n0.841593 0.841593 0.683186 O\n",
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{
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{
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"structure_string": "Er12 Ge6 O30\n1.0\n5.599755 5.713669 0.000000\n-5.599755 5.713669 0.000000\n0.000000 0.900789 11.238716\nEr Ge O\n12 6 30\ndirect\n0.005766 0.298385 0.063320 Er\n0.997752 0.639702 0.248334 Er\n0.298385 0.005766 0.563320 Er\n0.345870 0.627960 0.428290 Er\n0.372040 0.654130 0.071710 Er\n0.360298 0.002248 0.251666 Er\n0.639702 0.997752 0.748334 Er\n0.627960 0.345870 0.928290 Er\n0.654130 0.372040 0.571710 Er\n0.701615 0.994234 0.436680 Er\n0.002248 0.360298 0.751666 Er\n0.994234 0.701615 0.936680 Er\n0.064099 0.274813 0.453911 Ge\n0.274813 0.064099 0.953911 Ge\n0.359319 0.640681 0.750000 Ge\n0.640681 0.359319 0.250000 Ge\n0.725187 0.935901 0.046089 Ge\n0.935901 0.725187 0.546089 Ge\n0.122355 0.542599 0.076857 O\n0.122084 0.474494 0.392207 O\n0.116752 0.186993 0.884072 O\n0.142186 0.598907 0.778683 O\n0.186993 0.116752 0.384072 O\n0.151437 0.772281 0.539307 O\n0.142110 0.237396 0.600918 O\n0.258932 0.741068 0.250000 O\n0.227719 0.848563 0.960693 O\n0.237396 0.142110 0.100918 O\n0.401093 0.857814 0.721317 O\n0.440372 0.543320 0.618282 O\n0.457401 0.877645 0.423143 O\n0.474494 0.122084 0.892207 O\n0.456680 0.559628 0.881718 O\n0.543320 0.440372 0.118282 O\n0.525506 0.877916 0.107793 O\n0.542599 0.122355 0.576857 O\n0.559628 0.456680 0.381718 O\n0.598907 0.142186 0.278683 O\n0.762604 0.857890 0.899082 O\n0.772281 0.151437 0.039307 O\n0.741068 0.258932 0.750000 O\n0.857890 0.762604 0.399082 O\n0.848563 0.227719 0.460693 O\n0.813007 0.883248 0.615928 O\n0.857814 0.401093 0.221317 O\n0.883248 0.813007 0.115928 O\n0.877916 0.525506 0.607793 O\n0.877645 0.457401 0.923143 O\n",
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{
"id": "mp-684539",
"created_at": "2022-09-04T14:40:59.735910Z",
"structure_string": "Li12 Sb8 P12 O48\n1.0\n9.171822 0.000000 0.000000\n0.000000 9.128596 0.000000\n0.000000 8.773198 13.307290\nLi Sb P O\n12 8 12 48\ndirect\n0.262720 0.400383 0.314210 Li\n0.737280 0.599617 0.685790 Li\n0.758628 0.995353 0.313078 Li\n0.241372 0.004647 0.686922 Li\n0.258628 0.004647 0.186922 Li\n0.906552 0.778846 0.281808 Li\n0.406552 0.221154 0.218192 Li\n0.741372 0.995353 0.813078 Li\n0.593448 0.778846 0.781808 Li\n0.237280 0.400383 0.814210 Li\n0.762720 0.599617 0.185790 Li\n0.093448 0.221154 0.718192 Li\n0.551258 0.341724 0.900383 Sb\n0.945744 0.171127 0.087026 Sb\n0.948742 0.341724 0.400383 Sb\n0.054256 0.828873 0.912974 Sb\n0.445744 0.828873 0.412974 Sb\n0.051258 0.658276 0.599617 Sb\n0.554256 0.171127 0.587026 Sb\n0.448742 0.658276 0.099617 Sb\n0.099810 0.052180 0.345061 P\n0.417482 0.734038 0.660717 P\n0.082518 0.734038 0.160717 P\n0.599810 0.947820 0.154939 P\n0.582518 0.265962 0.339283 P\n0.244666 0.419989 0.509162 P\n0.755334 0.580011 0.490838 P\n0.255334 0.419989 0.009162 P\n0.917482 0.265962 0.839283 P\n0.744666 0.580011 0.990838 P\n0.400190 0.052180 0.845061 P\n0.900190 0.947820 0.654939 P\n0.868294 0.580962 0.419442 O\n0.848084 0.421371 0.040315 O\n0.336371 0.245827 0.574268 O\n0.330567 0.408922 0.924836 O\n0.460642 0.791571 0.552019 O\n0.955105 0.619025 0.231845 O\n0.387312 0.894944 0.957639 O\n0.631706 0.580962 0.919442 O\n0.092138 0.227770 0.342547 O\n0.163629 0.245827 0.074268 O\n0.257672 0.062656 0.790244 O\n0.830567 0.591078 0.575164 O\n0.534460 0.030117 0.795078 O\n0.090043 0.898784 0.166193 O\n0.151916 0.578629 0.959685 O\n0.612688 0.105056 0.042361 O\n0.131706 0.419038 0.580558 O\n0.044895 0.380975 0.768155 O\n0.465540 0.969883 0.204922 O\n0.742328 0.937344 0.209756 O\n0.836371 0.754173 0.925732 O\n0.590043 0.101216 0.333807 O\n0.112688 0.894944 0.457639 O\n0.409957 0.898784 0.666193 O\n0.544895 0.619025 0.731845 O\n0.242328 0.062656 0.290244 O\n0.887312 0.105056 0.542361 O\n0.227369 0.632794 0.193497 O\n0.727369 0.367206 0.306503 O\n0.407862 0.227770 0.842547 O\n0.772631 0.367206 0.806503 O\n0.909957 0.101216 0.833807 O\n0.757672 0.937344 0.709756 O\n0.539358 0.208429 0.447981 O\n0.960642 0.208429 0.947981 O\n0.272631 0.632794 0.693497 O\n0.669433 0.591078 0.075164 O\n0.169433 0.408922 0.424837 O\n0.348084 0.578629 0.459685 O\n0.907862 0.772230 0.657453 O\n0.965540 0.030117 0.295078 O\n0.592138 0.772230 0.157453 O\n0.663629 0.754173 0.425732 O\n0.455105 0.380975 0.268155 O\n0.039358 0.791571 0.052019 O\n0.368294 0.419038 0.080558 O\n0.651916 0.421371 0.540315 O\n0.034460 0.969883 0.704922 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Sb",
"P",
"O"
],
"chemical_system": "Li-O-P-Sb",
"density": 3.274428646507034,
"density_atomic": 0.07180269759744576,
"volume": 1114.1642678734934,
"volume_molar": 8.387067563620654,
"formula_full": "Li12 Sb8 P12 O48",
"formula_reduced": "Li3Sb2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -556.05761698,
"energy_per_atom": -6.95072021225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -523.08161698,
"band_gap": 3.4768,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.873000Z",
"spacegroup": 14
},
{
"id": "mp-1289193",
"created_at": "2022-09-04T14:40:59.346905Z",
"structure_string": "K4 Co4 O8\n1.0\n4.980217 -0.165053 -2.516717\n1.814733 4.634512 2.528199\n2.961935 -4.463148 6.104342\nK Co O\n4 4 8\ndirect\n0.999451 0.500021 0.247024 K\n0.499987 0.000550 0.752977 K\n0.500731 0.499273 0.999999 K\n0.999817 0.000184 0.499999 K\n0.499471 0.500536 0.499996 Co\n0.001243 0.501610 0.747105 Co\n0.498399 0.998769 0.252887 Co\n0.999107 0.000900 0.999993 Co\n0.314860 0.543330 0.690363 O\n0.822440 0.043211 0.196429 O\n0.456644 0.685152 0.309652 O\n0.956768 0.177568 0.803579 O\n0.308680 0.079641 0.066882 O\n0.799501 0.577425 0.572049 O\n0.920353 0.691323 0.933117 O\n0.422551 0.200507 0.427948 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Co",
"O"
],
"chemical_system": "Co-K-O",
"density": 3.4189957342525976,
"density_atomic": 0.06333808156514309,
"volume": 252.6126400520046,
"volume_molar": 9.507930475927408,
"formula_full": "K4 Co4 O8",
"formula_reduced": "KCoO2",
"formula_anonymous": "ABC2",
"energy": -96.15985701,
"energy_per_atom": -6.009991063125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -84.11185701,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 8.0011159,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.424000Z",
"spacegroup": 5
},
{
"id": "mp-1218846",
"created_at": "2022-09-04T14:41:00.435232Z",
"structure_string": "Sr2 Co1 Ru1 O6\n1.0\n4.832455 -2.820640 0.000000\n4.832455 2.820640 0.000000\n3.186086 0.000000 4.599727\nSr Co Ru O\n2 1 1 6\ndirect\n0.250446 0.250446 0.250446 Sr\n0.749554 0.749554 0.749554 Sr\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Ru\n0.718161 0.242003 0.795834 O\n0.281839 0.757997 0.204166 O\n0.757997 0.204166 0.281839 O\n0.795834 0.718161 0.242003 O\n0.242003 0.795834 0.718161 O\n0.204166 0.281839 0.757997 O\n",
"nsites": 10,
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"elements": [
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"Ru",
"O"
],
"chemical_system": "Co-O-Ru-Sr",
"density": 5.710711175041641,
"density_atomic": 0.07974849004227094,
"volume": 125.39422369877433,
"volume_molar": 7.551416656049469,
"formula_full": "Sr2 Co1 Ru1 O6",
"formula_reduced": "Sr2CoRuO6",
"formula_anonymous": "ABC2D6",
"energy": -70.70557754000001,
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"updated_at": "2021-11-28T01:35:08.536000Z",
"spacegroup": 148
}
]
}