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{
"id": "mp-1205567",
"created_at": "2022-09-04T14:46:06.395548Z",
"structure_string": "Y4 Br6\n1.0\n1.970247 8.621097 0.000000\n-1.970247 8.621097 0.000000\n0.000000 5.755269 9.391138\nY Br\n4 6\ndirect\n0.922470 0.922470 0.455612 Y\n0.077530 0.077530 0.544388 Y\n0.633663 0.633663 0.215168 Y\n0.366337 0.366337 0.784832 Y\n0.837268 0.837268 0.007181 Br\n0.162732 0.162732 0.992819 Br\n0.720369 0.720369 0.380134 Br\n0.279631 0.279631 0.619866 Br\n0.457986 0.457986 0.237468 Br\n0.542014 0.542014 0.762532 Br\n",
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{
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"structure_string": "Li1 Zr4 N4 Cl4\n1.0\n19.348694 -1.840887 0.000000\n19.348694 1.840887 0.000000\n19.173547 0.000000 3.183696\nLi Zr N Cl\n1 4 4 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.397051 0.397051 0.397051 Zr\n0.893432 0.893432 0.893432 Zr\n0.106568 0.106568 0.106568 Zr\n0.602949 0.602949 0.602949 Zr\n0.433018 0.433018 0.433018 N\n0.932291 0.932291 0.932291 N\n0.067709 0.067709 0.067709 N\n0.566982 0.566982 0.566982 N\n0.804494 0.804494 0.804494 Cl\n0.308733 0.308733 0.308733 Cl\n0.691267 0.691267 0.691267 Cl\n0.195506 0.195506 0.195506 Cl\n",
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"formula_full": "Li1 Zr4 N4 Cl4",
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},
{
"id": "mp-1207156",
"created_at": "2022-09-04T14:46:06.552127Z",
"structure_string": "Li2 In2 Rh2\n1.0\n-2.170857 -3.760034 0.000000\n-2.170857 3.760034 0.000000\n0.000000 0.000000 -5.703251\nLi In Rh\n2 2 2\ndirect\n0.666667 0.333333 0.250000 Li\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.750000 In\n0.333333 0.666667 0.250000 In\n0.000000 0.000000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n",
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"spacegroup": 194
},
{
"id": "mp-1215680",
"created_at": "2022-09-04T14:46:05.892026Z",
"structure_string": "Zn1 Cr4 Cd1 S8\n1.0\n0.000000 5.098993 5.098993\n5.098993 0.000000 5.098993\n5.098993 5.098993 0.000000\nZn Cr Cd S\n1 4 1 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.624722 0.125093 0.125093 Cr\n0.125093 0.624722 0.125093 Cr\n0.125093 0.125093 0.624722 Cr\n0.125093 0.125093 0.125093 Cr\n0.750000 0.750000 0.750000 Cd\n0.326784 0.891072 0.891072 S\n0.891072 0.326784 0.891072 S\n0.891072 0.891072 0.326784 S\n0.891072 0.891072 0.891072 S\n0.907679 0.364107 0.364107 S\n0.364107 0.907679 0.364107 S\n0.364107 0.364107 0.907679 S\n0.364107 0.364107 0.364107 S\n",
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"density": 4.022724350666745,
"density_atomic": 0.052801321577497486,
"volume": 265.14487860785715,
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"formula_full": "Zn1 Cr4 Cd1 S8",
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},
{
"id": "mp-653005",
"created_at": "2022-09-04T14:46:05.977016Z",
"structure_string": "Ca2 Fe22 O33\n1.0\n21.067095 -3.002100 0.000000\n21.067095 3.002100 0.000000\n20.639290 0.000000 5.182161\nCa Fe O\n2 22 33\ndirect\n0.951352 0.951352 0.951352 Ca\n0.048648 0.048648 0.048648 Ca\n0.000328 0.999672 0.500000 Fe\n0.423678 0.406219 0.909397 Fe\n0.205869 0.205869 0.205869 Fe\n0.794131 0.794131 0.794131 Fe\n0.576322 0.090603 0.593781 Fe\n0.999672 0.500000 0.000328 Fe\n0.117272 0.117272 0.117272 Fe\n0.530138 0.530138 0.530138 Fe\n0.090603 0.593781 0.576322 Fe\n0.000000 0.665323 0.334677 Fe\n0.469862 0.469862 0.469862 Fe\n0.380263 0.380263 0.380263 Fe\n0.334677 0.000000 0.665323 Fe\n0.619737 0.619737 0.619737 Fe\n0.703613 0.703613 0.703613 Fe\n0.909397 0.423678 0.406219 Fe\n0.665323 0.334677 0.000000 Fe\n0.296387 0.296387 0.296387 Fe\n0.882728 0.882728 0.882728 Fe\n0.406219 0.909397 0.423678 Fe\n0.500000 0.000328 0.999672 Fe\n0.593781 0.576322 0.090603 Fe\n0.853480 0.853480 0.853480 O\n0.330125 0.330125 0.330125 O\n0.266832 0.701164 0.240128 O\n0.146520 0.146520 0.146520 O\n0.653941 0.654615 0.128850 O\n0.354571 0.955832 0.593324 O\n0.128850 0.653941 0.654615 O\n0.298836 0.733168 0.759872 O\n0.955832 0.593324 0.354571 O\n0.645429 0.406676 0.044168 O\n0.070691 0.073348 0.536833 O\n0.463167 0.926652 0.929309 O\n0.406676 0.044168 0.645429 O\n0.536833 0.070691 0.073348 O\n0.926652 0.929309 0.463167 O\n0.701164 0.240128 0.266832 O\n0.759872 0.298836 0.733168 O\n0.929309 0.463167 0.926652 O\n0.000000 0.000000 0.000000 O\n0.593324 0.354571 0.955832 O\n0.240128 0.266832 0.701164 O\n0.669875 0.669875 0.669875 O\n0.044168 0.645429 0.406676 O\n0.263803 0.263803 0.263803 O\n0.346059 0.871150 0.345385 O\n0.073348 0.536833 0.070691 O\n0.654615 0.128850 0.653941 O\n0.560808 0.560808 0.560808 O\n0.345385 0.346059 0.871150 O\n0.871150 0.345385 0.346059 O\n0.733168 0.759872 0.298836 O\n0.736197 0.736197 0.736197 O\n0.439192 0.439192 0.439192 O\n",
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"volume": 655.4969954817576,
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"formula_full": "Ca2 Fe22 O33",
"formula_reduced": "Ca2(Fe2O3)11",
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"energy": -452.05873225,
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{
"id": "mp-1111188",
"created_at": "2022-09-04T14:46:06.787202Z",
"structure_string": "Na2 Ga1 Ag1 I6\n1.0\n0.000000 5.796230 5.796230\n5.796230 0.000000 5.796230\n5.796230 5.796230 0.000000\nNa Ga Ag I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n0.755061 0.244939 0.244939 I\n0.244939 0.244939 0.755061 I\n0.244939 0.755061 0.755061 I\n0.244939 0.755061 0.244939 I\n0.755061 0.244939 0.755061 I\n0.755061 0.755061 0.244939 I\n",
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"volume": 389.46355770175484,
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"formula_full": "Na2 Ga1 Ag1 I6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "mp-505571",
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"structure_string": "Mn3 Sn1 N1\n1.0\n3.878941 0.000000 0.000000\n0.000000 3.878941 0.000000\n0.000000 0.000000 3.878941\nMn Sn N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 N\n",
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"formula_full": "Mn3 Sn1 N1",
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{
"id": "mp-1173810",
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"structure_string": "Na2 La7 Ti8 Mn2 O30\n1.0\n-5.556239 0.000000 0.000000\n-0.066809 -7.838639 0.000000\n2.724838 3.858623 14.046719\nNa La Ti Mn O\n2 7 8 2 30\ndirect\n0.101567 0.349521 0.200740 Na\n0.498160 0.749606 0.998979 Na\n0.498345 0.245826 0.997858 La\n0.098517 0.850343 0.196529 La\n0.701145 0.451232 0.401447 La\n0.898533 0.655304 0.806649 La\n0.698482 0.951233 0.400097 La\n0.299539 0.552446 0.603227 La\n0.899320 0.150299 0.796305 La\n0.004989 0.997366 0.003732 Ti\n0.589200 0.596279 0.198196 Ti\n0.205393 0.199019 0.402654 Ti\n0.997892 0.498357 0.005729 Ti\n0.798794 0.805900 0.603218 Ti\n0.609664 0.104712 0.199213 Ti\n0.397380 0.398892 0.798609 Ti\n0.196801 0.703073 0.402864 Ti\n0.801819 0.290402 0.599095 Mn\n0.401101 0.900812 0.801789 Mn\n0.325025 0.574978 0.090298 O\n0.016137 0.266888 0.025973 O\n0.921100 0.158009 0.280227 O\n0.836346 0.589390 0.112928 O\n0.764809 0.017420 0.087112 O\n0.589995 0.339722 0.176294 O\n0.612528 0.862065 0.224346 O\n0.522923 0.756235 0.479608 O\n0.443834 0.175247 0.309233 O\n0.368134 0.623032 0.286610 O\n0.279380 0.025649 0.110800 O\n0.186264 0.934234 0.370947 O\n0.208753 0.460306 0.417900 O\n0.127917 0.401261 0.701883 O\n0.022102 0.765527 0.502957 O\n0.945297 0.218907 0.469546 O\n0.869935 0.637450 0.312172 O\n0.784377 0.539912 0.569233 O\n0.805513 0.045606 0.623475 O\n0.744085 0.984965 0.891071 O\n0.639401 0.394223 0.723742 O\n0.578031 0.792002 0.690192 O\n0.466193 0.231376 0.499201 O\n0.395225 0.145899 0.790659 O\n0.415647 0.669235 0.827408 O\n0.226236 0.998132 0.913234 O\n0.161953 0.414696 0.892183 O\n0.065882 0.810181 0.707845 O\n0.992783 0.742701 0.980699 O\n0.687555 0.424132 0.915299 O\n",
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{
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{
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"structure_string": "K1 Tb1 Eu1 Sb1 O6\n1.0\n-0.000000 -4.225341 -4.225341\n4.225341 -0.000000 -4.225341\n4.225341 -4.225341 0.000000\nK Tb Eu Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Tb\n0.250000 0.250000 0.250000 Eu\n0.000000 -0.000000 0.000000 Sb\n0.762489 0.237511 0.237511 O\n0.237511 0.762489 0.762489 O\n0.762489 0.237511 0.762489 O\n0.237511 0.762489 0.237511 O\n0.762489 0.762489 0.237511 O\n0.237511 0.237511 0.762489 O\n",
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{
"id": "mp-1346970",
"created_at": "2022-09-04T14:46:05.915334Z",
"structure_string": "Sr2 Mo2 P4 O16\n1.0\n5.720474 0.000000 0.000000\n-0.994783 7.065512 0.000000\n-1.758661 -3.653951 8.411028\nSr Mo P O\n2 2 4 16\ndirect\n0.243958 0.733041 0.025850 Sr\n0.756042 0.266959 0.974150 Sr\n0.663672 0.280899 0.562726 Mo\n0.336328 0.719101 0.437274 Mo\n0.392032 0.210142 0.230146 P\n0.607968 0.789858 0.769854 P\n0.845483 0.731202 0.302329 P\n0.154517 0.268798 0.697671 P\n0.830126 0.669822 0.887605 O\n0.626731 0.292651 0.183100 O\n0.645471 0.025113 0.748663 O\n0.951838 0.393455 0.705967 O\n0.373269 0.707349 0.816900 O\n0.992426 0.178412 0.573988 O\n0.007574 0.821588 0.426012 O\n0.281294 0.125592 0.861892 O\n0.354529 0.974887 0.251337 O\n0.718706 0.874408 0.138108 O\n0.169874 0.330178 0.112395 O\n0.407422 0.210313 0.400147 O\n0.592578 0.789687 0.599853 O\n0.639540 0.588064 0.382561 O\n0.048162 0.606545 0.294033 O\n0.360460 0.411936 0.617439 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P-Sr",
"density": 3.6487838211055204,
"density_atomic": 0.0705970426532204,
"volume": 339.9575831793742,
"volume_molar": 8.530301743065,
"formula_full": "Sr2 Mo2 P4 O16",
"formula_reduced": "SrMo(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -133.58523992,
"energy_per_atom": -5.566051663333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.18923992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2315366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.125000Z",
"spacegroup": 2
},
{
"id": "mp-1173886",
"created_at": "2022-09-04T14:45:42.184960Z",
"structure_string": "Li2 Mn1 Co1 O4\n1.0\n9.642318 -1.491279 0.000000\n9.642318 1.491279 0.000000\n9.411677 0.000000 2.572654\nLi Mn Co O\n2 1 1 4\ndirect\n0.251730 0.251730 0.251730 Li\n0.748270 0.748270 0.748270 Li\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.371345 0.371345 0.371345 O\n0.871564 0.871564 0.871564 O\n0.128436 0.128436 0.128436 O\n0.628655 0.628655 0.628655 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.303627195263803,
"density_atomic": 0.10812802179077391,
"volume": 73.98637159458886,
"volume_molar": 5.569454300803497,
"formula_full": "Li2 Mn1 Co1 O4",
"formula_reduced": "Li2MnCoO4",
"formula_anonymous": "ABC2D4",
"energy": -54.72546779,
"energy_per_atom": -6.84068347375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.67146779,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0007937,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.274000Z",
"spacegroup": 166
}
]
}