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{
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{
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{
"id": "mp-21167",
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{
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"structure_string": "Co1 Re1\n1.0\n1.341672 -2.323844 0.000000\n1.341672 2.323844 0.000000\n0.000000 0.000000 4.151993\nCo Re\n1 1\ndirect\n0.000000 0.000000 0.000000 Co\n0.333333 0.666667 0.500000 Re\n",
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{
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"structure_string": "Cu2 Sn2 Au2\n1.0\n-2.090198 2.090198 6.488307\n2.090198 -2.090198 6.488307\n2.090198 2.090198 -6.488307\nCu Sn Au\n2 2 2\ndirect\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.655982 0.655982 0.000000 Sn\n0.344018 0.344018 0.000000 Sn\n0.870759 0.870759 0.000000 Au\n0.129241 0.129241 0.000000 Au\n",
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{
"id": "mp-1213989",
"created_at": "2022-09-04T14:39:17.651223Z",
"structure_string": "Ca4 P4 O16\n1.0\n6.960381 0.000000 0.000000\n0.000000 6.569099 0.000000\n0.000000 4.867095 6.605733\nCa P O\n4 4 16\ndirect\n0.343076 0.821607 0.279313 Ca\n0.656924 0.178393 0.720687 Ca\n0.843076 0.178393 0.220687 Ca\n0.156924 0.821607 0.779313 Ca\n0.838022 0.693081 0.195785 P\n0.161978 0.306919 0.804215 P\n0.338022 0.306919 0.304215 P\n0.661978 0.693081 0.695785 P\n0.788337 0.417723 0.374735 O\n0.211663 0.582277 0.625265 O\n0.288337 0.582277 0.125265 O\n0.711663 0.417723 0.874735 O\n0.994826 0.804345 0.255353 O\n0.005174 0.195655 0.744647 O\n0.494826 0.195655 0.244647 O\n0.505174 0.804345 0.755353 O\n0.663689 0.873729 0.116882 O\n0.336311 0.126271 0.883118 O\n0.163689 0.126271 0.383118 O\n0.836311 0.873729 0.616882 O\n0.902526 0.673384 0.024266 O\n0.097474 0.326616 0.975734 O\n0.402526 0.326616 0.475734 O\n0.597474 0.673384 0.524266 O\n",
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},
{
"id": "mp-1079569",
"created_at": "2022-09-04T14:39:22.155476Z",
"structure_string": "Te1 N2 O6\n1.0\n2.914328 3.955401 0.000000\n-2.914328 3.955401 0.000000\n0.000000 2.103292 6.405744\nTe N O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Te\n0.633427 0.633427 0.740475 N\n0.366573 0.366573 0.259525 N\n0.326341 0.326341 0.437070 O\n0.673659 0.673659 0.562930 O\n0.739641 0.189224 0.813876 O\n0.189224 0.739641 0.813876 O\n0.260359 0.810776 0.186124 O\n0.810776 0.260359 0.186124 O\n",
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],
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"volume": 147.68232536941136,
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"spacegroup": 12
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{
"id": "mp-1235188",
"created_at": "2022-09-04T14:39:34.737748Z",
"structure_string": "Sr2 Li1 Zr1 Cr1 O6\n1.0\n-2.848400 -2.845116 4.019858\n-3.242326 2.845373 -4.304864\n2.844197 -2.844660 -4.022481\nSr Li Zr Cr O\n2 1 1 1 6\ndirect\n0.525614 0.288903 0.762957 Sr\n0.587633 0.882138 0.294183 Sr\n0.260479 0.391452 0.130339 Li\n0.007780 0.512057 0.503993 Zr\n0.970948 0.956743 0.985556 Cr\n0.985589 0.225153 0.239197 O\n0.980121 0.729178 0.749483 O\n0.478735 0.225994 0.239552 O\n0.498278 0.727402 0.748970 O\n0.979692 0.728379 0.229973 O\n0.985547 0.225458 0.746747 O\n",
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],
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"formula_full": "Sr2 Li1 Zr1 Cr1 O6",
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{
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"created_at": "2022-09-04T14:39:09.060589Z",
"structure_string": "Na16 Co8 P16 O56\n1.0\n7.803243 0.000000 0.000000\n0.000000 10.438010 0.000000\n0.000000 0.000000 15.636929\nNa Co P O\n16 8 16 56\ndirect\n0.666667 0.237074 0.196102 Na\n0.166667 0.762926 0.803898 Na\n0.166667 0.737074 0.303898 Na\n0.666667 0.262926 0.696102 Na\n0.384059 0.250228 0.551587 Na\n0.884059 0.749772 0.448413 Na\n0.884059 0.750228 0.948413 Na\n0.384059 0.249772 0.051587 Na\n0.217764 0.234049 0.273665 Na\n0.717764 0.765951 0.726335 Na\n0.717764 0.734049 0.226335 Na\n0.217764 0.265951 0.773665 Na\n0.827667 0.253404 0.474978 Na\n0.327667 0.746596 0.525022 Na\n0.327667 0.753404 0.025022 Na\n0.827667 0.246596 0.974978 Na\n0.510954 0.995488 0.370838 Co\n0.010954 0.004512 0.629162 Co\n0.010954 0.495488 0.129162 Co\n0.510954 0.504512 0.870838 Co\n0.536794 0.497148 0.380567 Co\n0.036794 0.502852 0.619433 Co\n0.036794 0.997148 0.119433 Co\n0.536794 0.002852 0.880567 Co\n0.887142 0.450228 0.309393 P\n0.387142 0.549772 0.690607 P\n0.387142 0.950228 0.190607 P\n0.887142 0.049772 0.809393 P\n0.172549 0.454521 0.438394 P\n0.672549 0.545479 0.561606 P\n0.672549 0.954521 0.061606 P\n0.172549 0.045479 0.938394 P\n0.147534 0.033738 0.447243 P\n0.647534 0.966262 0.552757 P\n0.647534 0.533738 0.052757 P\n0.147534 0.466262 0.947243 P\n0.886213 0.023457 0.304345 P\n0.386213 0.976543 0.695655 P\n0.386213 0.523457 0.195655 P\n0.886213 0.476543 0.804345 P\n0.060783 0.398432 0.357483 O\n0.560783 0.601568 0.642517 O\n0.560783 0.898432 0.142517 O\n0.060783 0.101568 0.857483 O\n0.737575 0.384889 0.357290 O\n0.237575 0.615111 0.642710 O\n0.237575 0.884889 0.142710 O\n0.737575 0.115111 0.857290 O\n0.906450 0.388668 0.220245 O\n0.406450 0.611332 0.779755 O\n0.406450 0.888668 0.279755 O\n0.906450 0.111332 0.720245 O\n0.881912 0.595291 0.312005 O\n0.381912 0.404709 0.687995 O\n0.381912 0.095291 0.187995 O\n0.881912 0.904709 0.812005 O\n0.174787 0.599614 0.435017 O\n0.674787 0.400386 0.564983 O\n0.674787 0.099614 0.064983 O\n0.174787 0.900386 0.935017 O\n0.347138 0.389113 0.422987 O\n0.847138 0.610887 0.577013 O\n0.847138 0.889113 0.077013 O\n0.347138 0.110887 0.922987 O\n0.087777 0.394873 0.518200 O\n0.587777 0.605127 0.481800 O\n0.587777 0.894873 0.981800 O\n0.087777 0.105127 0.018200 O\n0.985101 0.081886 0.388684 O\n0.485101 0.918114 0.611316 O\n0.485101 0.581886 0.111316 O\n0.985101 0.418114 0.888684 O\n0.110243 0.102140 0.532820 O\n0.610243 0.897860 0.467180 O\n0.610243 0.602140 0.967180 O\n0.110243 0.397860 0.032820 O\n0.148189 0.888650 0.452031 O\n0.648189 0.111350 0.547969 O\n0.648189 0.388650 0.047969 O\n0.148189 0.611350 0.952031 O\n0.306371 0.095601 0.405363 O\n0.806371 0.904399 0.594637 O\n0.806371 0.595601 0.094637 O\n0.306371 0.404399 0.905363 O\n0.706171 0.082333 0.313969 O\n0.206171 0.917667 0.686031 O\n0.206171 0.582333 0.186031 O\n0.706171 0.417667 0.813969 O\n0.977997 0.086880 0.227714 O\n0.477997 0.913120 0.772286 O\n0.477997 0.586880 0.272286 O\n0.977997 0.413120 0.727714 O\n0.894262 0.878292 0.305999 O\n0.394262 0.121708 0.694001 O\n0.394262 0.378292 0.194001 O\n0.894262 0.621708 0.805999 O\n",
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"formula_full": "Na16 Co8 P16 O56",
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{
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"structure_string": "Ho4 Mg1 S7\n1.0\n1.896781 6.286469 0.000000\n-1.896781 6.286469 0.000000\n0.000000 2.944033 11.071458\nHo Mg S\n4 1 7\ndirect\n0.692905 0.692905 0.203635 Ho\n0.306594 0.306594 0.802055 Ho\n0.999708 0.999708 0.005231 Ho\n0.113711 0.113711 0.568111 Ho\n0.885592 0.885592 0.421582 Mg\n0.743200 0.743200 0.641127 S\n0.266537 0.266537 0.352554 S\n0.338974 0.338974 0.050525 S\n0.659631 0.659631 0.948610 S\n0.036066 0.036066 0.223393 S\n0.961989 0.961989 0.784935 S\n0.495093 0.495093 0.498241 S\n",
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{
"id": "mp-766434",
"created_at": "2022-09-04T14:39:26.259043Z",
"structure_string": "Sn4 P8 O28\n1.0\n5.244637 0.000000 0.000000\n0.000000 8.421243 0.000000\n0.000000 4.508490 12.984017\nSn P O\n4 8 28\ndirect\n0.253019 0.264112 0.142705 Sn\n0.246981 0.264112 0.642705 Sn\n0.753019 0.735888 0.357295 Sn\n0.746981 0.735888 0.857295 Sn\n0.265350 0.823612 0.701204 P\n0.264737 0.696183 0.522779 P\n0.764737 0.303817 0.977221 P\n0.765350 0.176388 0.798796 P\n0.234650 0.823612 0.201204 P\n0.235263 0.696183 0.022779 P\n0.735263 0.303817 0.477221 P\n0.734650 0.176388 0.298796 P\n0.527314 0.741525 0.732102 O\n0.215509 0.822852 0.586160 O\n0.052825 0.719004 0.768780 O\n0.705060 0.479455 0.904354 O\n0.544465 0.720000 0.487615 O\n0.044465 0.280000 0.012385 O\n0.205060 0.520545 0.595646 O\n0.584819 0.240766 0.068761 O\n0.737731 0.993107 0.305755 O\n0.552825 0.280996 0.731220 O\n0.715509 0.177148 0.913840 O\n0.027314 0.258475 0.767898 O\n0.237731 0.006893 0.194245 O\n0.084819 0.759234 0.431239 O\n0.915181 0.240766 0.568761 O\n0.762269 0.993107 0.805755 O\n0.972686 0.741525 0.232102 O\n0.284491 0.822852 0.086160 O\n0.447175 0.719004 0.268780 O\n0.262269 0.006893 0.694245 O\n0.415181 0.759234 0.931239 O\n0.794940 0.479455 0.404354 O\n0.955535 0.720000 0.987615 O\n0.455535 0.280000 0.512385 O\n0.294940 0.520545 0.095646 O\n0.947175 0.280996 0.231220 O\n0.784491 0.177148 0.413840 O\n0.472686 0.258475 0.267898 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sn",
"P",
"O"
],
"chemical_system": "O-P-Sn",
"density": 3.389704506531412,
"density_atomic": 0.06975242037637985,
"volume": 573.456803135467,
"volume_molar": 8.633593970653479,
"formula_full": "Sn4 P8 O28",
"formula_reduced": "SnP2O7",
"formula_anonymous": "AB2C7",
"energy": -298.81798103,
"energy_per_atom": -7.47044952575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.58198103,
"band_gap": 3.7471,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.166000Z",
"spacegroup": 14
},
{
"id": "mp-559257",
"created_at": "2022-09-04T14:39:07.407202Z",
"structure_string": "Ag8 Te8 O24\n1.0\n7.062034 0.000000 0.000000\n0.000000 6.643623 0.000000\n0.000000 0.185155 13.520830\nAg Te O\n8 8 24\ndirect\n0.183927 0.493748 0.931310 Ag\n0.316073 0.493748 0.431310 Ag\n0.446894 0.529451 0.197760 Ag\n0.683927 0.506252 0.568690 Ag\n0.553106 0.470549 0.802240 Ag\n0.053106 0.529451 0.697760 Ag\n0.816073 0.506252 0.068690 Ag\n0.946894 0.470549 0.302240 Ag\n0.133961 0.996391 0.409506 Te\n0.840053 0.860142 0.859857 Te\n0.659947 0.860142 0.359857 Te\n0.366039 0.996391 0.909506 Te\n0.340053 0.139858 0.640143 Te\n0.633961 0.003609 0.090494 Te\n0.866039 0.003609 0.590494 Te\n0.159947 0.139858 0.140143 Te\n0.911936 0.154098 0.463027 O\n0.689589 0.828267 0.517257 O\n0.088064 0.845902 0.536973 O\n0.645624 0.577322 0.359267 O\n0.854376 0.577322 0.859267 O\n0.355332 0.187847 0.800713 O\n0.670796 0.188173 0.628525 O\n0.329204 0.811827 0.371475 O\n0.053205 0.172949 0.660284 O\n0.644668 0.812153 0.199287 O\n0.553205 0.827051 0.839716 O\n0.446795 0.172949 0.160284 O\n0.855332 0.812153 0.699287 O\n0.145624 0.422678 0.140733 O\n0.411936 0.845902 0.036973 O\n0.189589 0.171733 0.982743 O\n0.810411 0.828267 0.017257 O\n0.829204 0.188173 0.128525 O\n0.946795 0.827051 0.339716 O\n0.144668 0.187847 0.300713 O\n0.310411 0.171733 0.482743 O\n0.354376 0.422678 0.640733 O\n0.170796 0.811827 0.871475 O\n0.588064 0.154098 0.963027 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ag",
"Te",
"O"
],
"chemical_system": "Ag-O-Te",
"density": 5.9361181485599515,
"density_atomic": 0.06305533754789351,
"volume": 634.3634267220932,
"volume_molar": 9.550564621790977,
"formula_full": "Ag8 Te8 O24",
"formula_reduced": "AgTeO3",
"formula_anonymous": "ABC3",
"energy": -212.49802338,
"energy_per_atom": -5.3124505845000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -196.01002338,
"band_gap": 1.3614000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.58e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.166000Z",
"spacegroup": 14
}
]
}