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{
"id": "mp-775434",
"created_at": "2022-09-04T14:39:15.773111Z",
"structure_string": "Cr2 Bi2 O8\n1.0\n-3.695516 3.695516 3.228883\n3.695516 -3.695516 3.228883\n3.695516 3.695516 -3.228883\nCr Bi O\n2 2 8\ndirect\n0.750000 0.250000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Bi\n0.250000 0.750000 0.500000 Bi\n0.922397 0.601623 0.679225 O\n0.398377 0.077603 0.320775 O\n0.922397 0.243172 0.320775 O\n0.756828 0.077603 0.679225 O\n0.493172 0.672397 0.820775 O\n0.327603 0.506828 0.179225 O\n0.851623 0.672397 0.179225 O\n0.327603 0.148377 0.820775 O\n",
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{
"id": "mp-1094683",
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"structure_string": "Mg16 Al13\n1.0\n-5.262493 5.262493 5.262493\n5.262493 -5.262493 5.262493\n5.262493 5.262493 -5.262493\nMg Al\n16 13\ndirect\n0.316304 0.000000 0.602557 Mg\n0.602557 0.000000 0.316304 Mg\n0.397443 0.397443 0.713747 Mg\n0.713747 0.397443 0.397443 Mg\n0.000000 0.602557 0.316304 Mg\n0.316304 0.602557 0.000000 Mg\n0.655469 0.655469 0.655469 Mg\n0.000000 0.344531 0.000000 Mg\n0.000000 0.000000 0.344531 Mg\n0.344531 0.000000 0.000000 Mg\n0.000000 0.316304 0.602557 Mg\n0.683696 0.683696 0.286253 Mg\n0.602557 0.316304 0.000000 Mg\n0.286253 0.683696 0.683696 Mg\n0.397443 0.713747 0.397443 Mg\n0.683696 0.286253 0.683696 Mg\n0.000000 0.000000 0.000000 Al\n0.184782 0.184782 0.817599 Al\n0.000000 0.815218 0.632818 Al\n0.817599 0.184782 0.184782 Al\n0.632818 0.815218 0.000000 Al\n0.367182 0.182401 0.367182 Al\n0.184782 0.817599 0.184782 Al\n0.815218 0.000000 0.632818 Al\n0.632818 0.000000 0.815218 Al\n0.182401 0.367182 0.367182 Al\n0.367182 0.367182 0.182401 Al\n0.815218 0.632818 0.000000 Al\n0.000000 0.632818 0.815218 Al\n",
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"spacegroup": 217
},
{
"id": "mp-20883",
"created_at": "2022-09-04T14:39:15.767531Z",
"structure_string": "Fe6 Sn2\n1.0\n2.743295 -4.751526 0.000000\n2.743295 4.751526 0.000000\n0.000000 0.000000 4.310418\nFe Sn\n6 2\ndirect\n0.849231 0.150769 0.250000 Fe\n0.849231 0.698463 0.250000 Fe\n0.301537 0.150769 0.250000 Fe\n0.150769 0.849231 0.750000 Fe\n0.150769 0.301537 0.750000 Fe\n0.698463 0.849231 0.750000 Fe\n0.333333 0.666667 0.250000 Sn\n0.666667 0.333333 0.750000 Sn\n",
"nsites": 8,
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"elements": [
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"volume_molar": 8.458939535975558,
"formula_full": "Fe6 Sn2",
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"spacegroup": 194
},
{
"id": "mp-9630",
"created_at": "2022-09-04T14:39:15.790033Z",
"structure_string": "Tl1 Cr1 S2\n1.0\n7.481026 -1.807662 0.000000\n7.481026 1.807662 0.000000\n7.044236 0.000000 3.100345\nTl Cr S\n1 1 2\ndirect\n0.833729 0.833729 0.833729 Tl\n0.000174 0.000174 0.000174 Cr\n0.389780 0.389780 0.389780 S\n0.609617 0.609617 0.609617 S\n",
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"density": 6.3470432309605185,
"density_atomic": 0.047702548205897755,
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"spacegroup": 160
},
{
"id": "mp-1175304",
"created_at": "2022-09-04T14:39:09.660727Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.865085 0.000000 0.000000\n1.432543 14.675290 -1.601937\n0.000000 -0.208212 5.301831\nLi Mn Co O\n7 4 1 12\ndirect\n0.420769 0.158464 0.234553 Li\n0.250135 0.499730 0.751947 Li\n0.076852 0.846294 0.270384 Li\n0.922437 0.155126 0.730853 Li\n0.749188 0.501623 0.252706 Li\n0.579797 0.840405 0.765455 Li\n0.500068 0.999863 0.500020 Li\n0.000388 0.999225 0.998968 Mn\n0.834151 0.331698 0.495890 Mn\n0.666371 0.667258 0.003695 Mn\n0.333294 0.333410 0.995952 Mn\n0.165835 0.668332 0.504639 Co\n0.462717 0.074568 0.884129 O\n0.294258 0.411483 0.396481 O\n0.129243 0.741514 0.892013 O\n0.962700 0.074601 0.329471 O\n0.794016 0.411969 0.892801 O\n0.629915 0.740168 0.386956 O\n0.372269 0.255463 0.604302 O\n0.205084 0.589832 0.110719 O\n0.038215 0.923568 0.666713 O\n0.870947 0.258107 0.103319 O\n0.703213 0.593574 0.613161 O\n0.538137 0.923725 0.114876 O\n",
"nsites": 24,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.8846685549220057,
"density_atomic": 0.10812519835217024,
"volume": 221.964910730897,
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"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -164.71180887,
"energy_per_atom": -6.86299203625,
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"spacegroup": 8
},
{
"id": "mp-776983",
"created_at": "2022-09-04T14:39:15.885237Z",
"structure_string": "V6 O7 F5\n1.0\n9.318774 0.000000 0.000000\n0.000000 4.692146 0.000000\n0.000000 0.221289 4.693631\nV O F\n6 7 5\ndirect\n0.326640 0.991735 0.983503 V\n0.673360 0.991735 0.983503 V\n0.000000 0.956935 0.007366 V\n0.500000 0.500121 0.488860 V\n0.175292 0.525303 0.514091 V\n0.824708 0.525303 0.514091 V\n0.831446 0.804174 0.807167 O\n0.168554 0.804174 0.807167 O\n0.344281 0.702254 0.300213 O\n0.655719 0.702254 0.300213 O\n0.000000 0.686654 0.318169 O\n0.342473 0.307307 0.688520 O\n0.657527 0.307307 0.688520 O\n0.500000 0.799622 0.792747 F\n0.000000 0.300228 0.716765 F\n0.500000 0.198176 0.184497 F\n0.164626 0.198358 0.202304 F\n0.835374 0.198358 0.202304 F\n",
"nsites": 18,
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"elements": [
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"F"
],
"chemical_system": "F-O-V",
"density": 4.1478176007166985,
"density_atomic": 0.0877067998263246,
"volume": 205.22924146865776,
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"formula_full": "V6 O7 F5",
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"formula_anonymous": "A5B6C7",
"energy": -148.35634858000003,
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"spacegroup": 6
},
{
"id": "mp-1189981",
"created_at": "2022-09-04T14:39:15.887047Z",
"structure_string": "Zr10 Zn2 Sn6\n1.0\n4.360568 -7.552725 0.000000\n4.360568 7.552725 0.000000\n0.000000 0.000000 5.904656\nZr Zn Sn\n10 2 6\ndirect\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.731405 0.731405 0.750000 Zr\n0.268595 0.000000 0.750000 Zr\n0.000000 0.268595 0.750000 Zr\n0.268595 0.268595 0.250000 Zr\n0.731405 0.000000 0.250000 Zr\n0.000000 0.731405 0.250000 Zr\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.383985 0.383985 0.750000 Sn\n0.616015 0.000000 0.750000 Sn\n0.000000 0.616015 0.750000 Sn\n0.616015 0.616015 0.250000 Sn\n0.383985 0.000000 0.250000 Sn\n0.000000 0.383985 0.250000 Sn\n",
"nsites": 18,
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"elements": [
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],
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"density": 7.49434309866103,
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"volume": 388.9299001839059,
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"formula_full": "Zr10 Zn2 Sn6",
"formula_reduced": "Zr5ZnSn3",
"formula_anonymous": "AB3C5",
"energy": -122.55457952,
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"spacegroup": 193
},
{
"id": "mp-1021691",
"created_at": "2022-09-04T14:39:15.964945Z",
"structure_string": "Li1 Mg6 V1\n1.0\n6.235587 -0.011491 0.000000\n-3.127745 5.394430 0.000000\n0.000000 0.000000 5.077067\nLi Mg V\n1 6 1\ndirect\n0.329447 0.170553 0.750000 Li\n0.170431 0.839211 0.250000 Mg\n0.660789 0.329569 0.250000 Mg\n0.665328 0.834672 0.250000 Mg\n0.328094 0.651674 0.750000 Mg\n0.848326 0.171906 0.750000 Mg\n0.832772 0.667228 0.750000 Mg\n0.164814 0.335186 0.250000 V\n",
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"volume": 170.59704985637276,
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"formula_full": "Li1 Mg6 V1",
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{
"id": "mp-766877",
"created_at": "2022-09-04T14:39:15.989747Z",
"structure_string": "Si6 Bi9 O26\n1.0\n4.872546 -8.439497 0.000000\n4.872546 8.439497 0.000000\n0.000000 0.000000 7.082988\nSi Bi O\n6 9 26\ndirect\n0.404713 0.024622 0.247157 Si\n0.025044 0.629529 0.753722 Si\n0.370471 0.395515 0.753722 Si\n0.619909 0.595287 0.247157 Si\n0.975378 0.380091 0.247157 Si\n0.604485 0.974956 0.753722 Si\n0.006037 0.239536 0.733977 Bi\n0.250475 0.226804 0.240275 Bi\n0.773196 0.023671 0.240275 Bi\n0.333333 0.666667 0.999500 Bi\n0.666667 0.333333 0.954799 Bi\n0.333333 0.666667 0.488101 Bi\n0.233499 0.993963 0.733977 Bi\n0.760464 0.766501 0.733977 Bi\n0.976329 0.749525 0.240275 Bi\n0.324277 0.072575 0.422402 O\n0.341725 0.087847 0.066814 O\n0.243984 0.341644 0.934074 O\n0.248905 0.343064 0.568839 O\n0.121006 0.528923 0.753230 O\n0.170119 0.499366 0.249126 O\n0.596686 0.111465 0.231160 O\n0.477426 0.311917 0.756777 O\n0.097660 0.756016 0.934074 O\n0.688083 0.165508 0.756777 O\n0.094158 0.751095 0.568839 O\n0.514779 0.403314 0.231160 O\n0.000000 0.000000 0.711513 O\n0.000000 0.000000 0.209455 O\n0.471077 0.592083 0.753230 O\n0.912153 0.253878 0.066814 O\n0.500634 0.670753 0.249126 O\n0.329247 0.829881 0.249126 O\n0.927425 0.251702 0.422402 O\n0.407917 0.878994 0.753230 O\n0.834492 0.522574 0.756777 O\n0.888535 0.485221 0.231160 O\n0.746122 0.658275 0.066814 O\n0.748298 0.675723 0.422402 O\n0.656936 0.905842 0.568839 O\n0.658356 0.902340 0.934074 O\n",
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{
"id": "mp-676248",
"created_at": "2022-09-04T14:39:16.015061Z",
"structure_string": "Ga2 Cu2 Te4\n1.0\n-2.861972 2.861972 5.695729\n2.861972 -2.861972 5.695729\n2.861972 2.861972 -5.695729\nGa Cu Te\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Ga\n0.750000 0.250000 0.500000 Ga\n0.500000 0.500000 0.000000 Cu\n0.250000 0.750000 0.500000 Cu\n0.006494 0.506494 0.500000 Te\n0.743506 0.743506 0.000000 Te\n0.493506 0.993506 0.500000 Te\n0.256494 0.256494 0.000000 Te\n",
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"formula_full": "Ga2 Cu2 Te4",
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{
"id": "mp-1112418",
"created_at": "2022-09-04T14:39:17.641831Z",
"structure_string": "K2 Sb1 Au1 Br6\n1.0\n0.000000 5.618338 5.618338\n5.618338 0.000000 5.618338\n5.618338 5.618338 0.000000\nK Sb Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Au\n0.749211 0.250789 0.250789 Br\n0.250789 0.250789 0.749211 Br\n0.250789 0.749211 0.749211 Br\n0.250789 0.749211 0.250789 Br\n0.749211 0.250789 0.749211 Br\n0.749211 0.749211 0.250789 Br\n",
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"volume": 354.6937894968859,
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"band_gap": 0.238,
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"is_magnetic": false,
"total_magnetization": 0.0012348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.990000Z",
"spacegroup": 225
},
{
"id": "mp-1178488",
"created_at": "2022-09-04T14:39:16.771777Z",
"structure_string": "Bi6 O8 F2\n1.0\n2.896038 8.794811 0.000000\n-2.896038 8.794811 0.000000\n0.000000 0.897458 5.760198\nBi O F\n6 8 2\ndirect\n0.363270 0.948483 0.721258 Bi\n0.706961 0.293039 0.750000 Bi\n0.948483 0.363270 0.221258 Bi\n0.293039 0.706961 0.250000 Bi\n0.051517 0.636730 0.778742 Bi\n0.636730 0.051517 0.278742 Bi\n0.504004 0.638341 0.897953 O\n0.153189 0.046963 0.443614 O\n0.953037 0.846811 0.056386 O\n0.638341 0.504004 0.397953 O\n0.361659 0.495996 0.602047 O\n0.046963 0.153189 0.943614 O\n0.846811 0.953037 0.556386 O\n0.495996 0.361659 0.102047 O\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.000000 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Bi",
"O",
"F"
],
"chemical_system": "Bi-F-O",
"density": 8.035277017246871,
"density_atomic": 0.05452828114043087,
"volume": 293.4257171758994,
"volume_molar": 11.0440685714826,
"formula_full": "Bi6 O8 F2",
"formula_reduced": "Bi3O4F",
"formula_anonymous": "AB3C4",
"energy": -95.90430287,
"energy_per_atom": -5.994018929375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.48430287,
"band_gap": 2.3098,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008604,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.953000Z",
"spacegroup": 15
}
]
}