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{
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{
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{
"id": "mp-680654",
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"structure_string": "Sr6 Rh8 Pb26\n1.0\n10.299189 0.000000 0.000000\n0.000000 10.299189 0.000000\n0.000000 0.000000 10.299189\nSr Rh Pb\n6 8 26\ndirect\n0.500000 0.000000 0.250000 Sr\n0.000000 0.250000 0.500000 Sr\n0.500000 0.000000 0.750000 Sr\n0.250000 0.500000 0.000000 Sr\n0.750000 0.500000 0.000000 Sr\n0.000000 0.750000 0.500000 Sr\n0.250000 0.250000 0.250000 Rh\n0.250000 0.750000 0.750000 Rh\n0.250000 0.750000 0.250000 Rh\n0.750000 0.750000 0.250000 Rh\n0.250000 0.250000 0.750000 Rh\n0.750000 0.250000 0.750000 Rh\n0.750000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n0.302780 0.155348 0.000000 Pb\n0.697220 0.844652 0.000000 Pb\n0.344652 0.802780 0.500000 Pb\n0.197220 0.500000 0.344652 Pb\n0.802780 0.500000 0.655348 Pb\n0.500000 0.344652 0.802780 Pb\n0.302780 0.844652 0.000000 Pb\n0.000000 0.302780 0.155348 Pb\n0.000000 0.697220 0.155348 Pb\n0.844652 0.000000 0.697220 Pb\n0.155348 0.000000 0.697220 Pb\n0.697220 0.155348 0.000000 Pb\n0.344652 0.197220 0.500000 Pb\n0.500000 0.655348 0.197220 Pb\n0.500000 0.344652 0.197220 Pb\n0.500000 0.655348 0.802780 Pb\n0.000000 0.000000 0.000000 Pb\n0.000000 0.697220 0.844652 Pb\n0.844652 0.000000 0.302780 Pb\n0.155348 0.000000 0.302780 Pb\n0.197220 0.500000 0.655348 Pb\n0.000000 0.302780 0.844652 Pb\n0.655348 0.197220 0.500000 Pb\n0.500000 0.500000 0.500000 Pb\n0.802780 0.500000 0.344652 Pb\n0.655348 0.802780 0.500000 Pb\n",
"nsites": 40,
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"volume": 1092.4689033530456,
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"formula_full": "Sr6 Rh8 Pb26",
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{
"id": "mp-1212244",
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"structure_string": "In3 Hg1\n1.0\n2.903808 -5.107257 0.000000\n2.903808 5.107257 0.000000\n0.000000 0.000000 21.434437\nIn Hg\n3 1\ndirect\n0.000000 0.000000 0.500000 In\n0.500000 0.000000 0.000000 In\n0.000000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Hg\n",
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{
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"created_at": "2022-09-04T14:40:29.350221Z",
"structure_string": "Na5 Si6 O18\n1.0\n7.364047 0.000000 0.000000\n-3.628817 -6.447215 0.000000\n-3.647487 2.018124 -9.556655\nNa Si O\n5 6 18\ndirect\n0.000000 0.000000 0.500000 Na\n0.317185 0.129050 0.000943 Na\n0.622467 0.311859 0.497682 Na\n0.682815 0.870950 0.999057 Na\n0.377533 0.688141 0.502318 Na\n0.070524 0.815061 0.248356 Si\n0.929476 0.184939 0.751644 Si\n0.841046 0.346313 0.255653 Si\n0.589743 0.580547 0.244673 Si\n0.158954 0.653687 0.744347 Si\n0.410257 0.419453 0.755327 Si\n0.629716 0.377079 0.251635 O\n0.370284 0.622921 0.748365 O\n0.121678 0.924128 0.120973 O\n0.286895 0.996450 0.380836 O\n0.878322 0.075872 0.879027 O\n0.713105 0.003550 0.619164 O\n0.046171 0.581588 0.256030 O\n0.831315 0.786060 0.247709 O\n0.953829 0.418412 0.743970 O\n0.168685 0.213940 0.752291 O\n0.739693 0.154310 0.127661 O\n0.548826 0.626073 0.379447 O\n0.616106 0.468272 0.902517 O\n0.075259 0.739178 0.605586 O\n0.383894 0.531728 0.097483 O\n0.924741 0.260822 0.394414 O\n0.451174 0.373927 0.620553 O\n0.260307 0.845690 0.872339 O\n",
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"volume": 453.72698875538015,
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"formula_full": "Na5 Si6 O18",
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},
{
"id": "mp-1093635",
"created_at": "2022-09-04T14:40:29.352066Z",
"structure_string": "Nb1 Tc2 Sb1\n1.0\n-4.759954 5.563642 7.780649\n4.759954 -5.563642 7.780649\n4.759954 5.563642 -7.780649\nNb Tc Sb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.232884 0.232884 Tc\n0.000000 0.767116 0.767116 Tc\n0.000000 0.500000 0.500000 Sb\n",
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"spacegroup": 71
},
{
"id": "mp-1186881",
"created_at": "2022-09-04T14:40:28.294226Z",
"structure_string": "Rb3 Ti1\n1.0\n6.229364 0.000000 0.000000\n0.000000 6.229364 0.000000\n0.000000 0.000000 6.229364\nRb Ti\n3 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Ti\n",
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{
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"structure_string": "Nb6 Cu4 Te12\n1.0\n6.996181 0.000000 0.000000\n-3.335738 -7.248896 0.000000\n-2.261759 0.271220 -11.045817\nNb Cu Te\n6 4 12\ndirect\n0.393898 0.017014 0.785899 Nb\n0.626519 0.751129 0.759625 Nb\n0.204109 0.586892 0.095589 Nb\n0.795891 0.413108 0.904411 Nb\n0.373481 0.248871 0.240375 Nb\n0.606102 0.982986 0.214101 Nb\n0.616923 0.894064 0.481498 Cu\n0.826607 0.119967 0.818387 Cu\n0.173393 0.880033 0.181613 Cu\n0.383077 0.105936 0.518502 Cu\n0.461220 0.181984 0.025773 Te\n0.555832 0.388018 0.679672 Te\n0.173303 0.425104 0.859042 Te\n0.035774 0.988477 0.343368 Te\n0.712577 0.233539 0.406532 Te\n0.040492 0.796690 0.902471 Te\n0.287423 0.766461 0.593468 Te\n0.959508 0.203310 0.097529 Te\n0.964226 0.011523 0.656632 Te\n0.826697 0.574896 0.140958 Te\n0.444168 0.611982 0.320328 Te\n0.538780 0.818016 0.974227 Te\n",
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"volume": 560.1840634276908,
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"formula_full": "Nb6 Cu4 Te12",
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{
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"created_at": "2022-09-04T14:40:29.364108Z",
"structure_string": "Li1 Bi12 O20\n1.0\n-5.081497 5.081497 5.081497\n5.081497 -5.081497 5.081497\n5.081497 5.081497 -5.081497\nLi Bi O\n1 12 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.822135 0.139257 0.308860 Bi\n0.860743 0.682877 0.169603 Bi\n0.486725 0.317123 0.177865 Bi\n0.317123 0.177865 0.486725 Bi\n0.682877 0.169603 0.860743 Bi\n0.830397 0.513275 0.691140 Bi\n0.177865 0.486725 0.317123 Bi\n0.691140 0.830397 0.513275 Bi\n0.308860 0.822135 0.139257 Bi\n0.139257 0.308860 0.822135 Bi\n0.513275 0.691140 0.830397 Bi\n0.169603 0.860743 0.682877 Bi\n0.622056 0.000000 0.000000 O\n0.758178 0.380346 0.118850 O\n0.238525 0.000000 0.000000 O\n0.622168 0.241822 0.360672 O\n0.881150 0.261496 0.639328 O\n0.000000 0.238525 0.000000 O\n0.000000 0.000000 0.238525 O\n0.738504 0.619654 0.377832 O\n0.377944 0.377944 0.377944 O\n0.360672 0.622168 0.241822 O\n0.639328 0.881150 0.261496 O\n0.380346 0.118850 0.758178 O\n0.619654 0.377832 0.738504 O\n0.000000 0.622056 0.000000 O\n0.000000 0.000000 0.622056 O\n0.241822 0.360672 0.622168 O\n0.761475 0.761475 0.761475 O\n0.377832 0.738504 0.619654 O\n0.118850 0.758178 0.380346 O\n0.261496 0.639328 0.881150 O\n",
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"formula_full": "Li1 Bi12 O20",
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{
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"structure_string": "Li4 V2 Cr3 Ni3 O16\n1.0\n2.934107 5.089022 0.000000\n-2.934107 5.089022 0.000000\n0.000000 0.037584 9.445873\nLi V Cr Ni O\n4 2 3 3 16\ndirect\n0.661922 0.661922 0.101890 Li\n0.003881 0.003881 0.012578 Li\n0.999807 0.999807 0.504431 Li\n0.335828 0.335828 0.600431 Li\n0.664589 0.664589 0.497453 V\n0.347490 0.347490 0.006933 V\n0.349417 0.839803 0.780218 Cr\n0.839803 0.349417 0.780218 Cr\n0.177104 0.177104 0.270380 Cr\n0.830154 0.830154 0.791816 Ni\n0.166958 0.653760 0.289578 Ni\n0.653760 0.166958 0.289578 Ni\n0.350907 0.826948 0.410810 O\n0.522491 0.522491 0.657202 O\n0.652278 0.652278 0.895227 O\n0.006609 0.006609 0.698686 O\n0.005592 0.005592 0.205430 O\n0.826948 0.350907 0.410810 O\n0.512848 0.957918 0.657543 O\n0.957918 0.512848 0.657543 O\n0.172952 0.172952 0.901216 O\n0.824283 0.824283 0.418438 O\n0.036722 0.465540 0.147765 O\n0.465540 0.036722 0.147765 O\n0.317136 0.317136 0.395640 O\n0.175848 0.657154 0.909071 O\n0.473294 0.473294 0.144955 O\n0.657154 0.175848 0.909071 O\n",
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"formula_full": "Li4 V2 Cr3 Ni3 O16",
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{
"id": "mp-1175386",
"created_at": "2022-09-04T14:40:27.873629Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.044997 0.000000 0.000000\n-0.865684 6.532463 0.000000\n-0.975090 -1.350698 8.739718\nLi Mn Co O\n9 2 5 16\ndirect\n0.743540 0.936490 0.060801 Li\n0.745228 0.437474 0.566023 Li\n0.257976 0.809197 0.182991 Li\n0.250383 0.312433 0.690328 Li\n0.749617 0.687567 0.309672 Li\n0.742024 0.190803 0.817009 Li\n0.256460 0.063510 0.939199 Li\n0.254772 0.562526 0.433977 Li\n0.500000 0.500000 0.000000 Li\n0.002497 0.624262 0.879514 Mn\n0.997503 0.375738 0.120486 Mn\n0.005207 0.129625 0.374176 Co\n0.500000 0.000000 0.500000 Co\n0.994793 0.870375 0.625824 Co\n0.499465 0.257566 0.242368 Co\n0.500535 0.742434 0.757632 Co\n0.879655 0.885483 0.842673 O\n0.879861 0.402103 0.324510 O\n0.354612 0.772736 0.958881 O\n0.359856 0.270105 0.462972 O\n0.895540 0.639188 0.083063 O\n0.860539 0.142235 0.585277 O\n0.366183 0.010030 0.712739 O\n0.360977 0.507719 0.215414 O\n0.633817 0.989970 0.287261 O\n0.639023 0.492281 0.784586 O\n0.139461 0.857765 0.414723 O\n0.104460 0.360812 0.916937 O\n0.640144 0.729895 0.537028 O\n0.645388 0.227264 0.041119 O\n0.120345 0.114517 0.157327 O\n0.120139 0.597897 0.675490 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.168242565010624,
"density_atomic": 0.11110016085842174,
"volume": 288.02838585246116,
"volume_molar": 5.42046088274723,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.47664849,
"energy_per_atom": -6.5148952653125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.95864849,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9781447,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.024000Z",
"spacegroup": 2
},
{
"id": "mp-758114",
"created_at": "2022-09-04T14:40:32.083174Z",
"structure_string": "Fe3 Co3 Te2 O16\n1.0\n2.838489 4.937793 0.000000\n-2.838489 4.937793 0.000000\n0.000000 0.030985 9.215365\nFe Co Te O\n3 3 2 16\ndirect\n0.170290 0.170290 0.218358 Fe\n0.829663 0.340850 0.718251 Fe\n0.340850 0.829663 0.718251 Fe\n0.658805 0.170152 0.214317 Co\n0.170152 0.658805 0.214317 Co\n0.829904 0.829904 0.714288 Co\n0.335073 0.335073 0.492610 Te\n0.669843 0.669843 0.996734 Te\n0.679507 0.161633 0.598657 O\n0.483484 0.483484 0.330261 O\n0.330129 0.330129 0.111458 O\n0.001764 0.001764 0.306660 O\n0.998123 0.998123 0.808320 O\n0.161633 0.679507 0.598657 O\n0.485214 0.028200 0.332703 O\n0.028200 0.485214 0.332703 O\n0.844480 0.844480 0.095090 O\n0.159733 0.159733 0.599939 O\n0.967609 0.512179 0.832155 O\n0.512179 0.967609 0.832155 O\n0.665160 0.665160 0.613671 O\n0.840032 0.323104 0.098399 O\n0.516381 0.516381 0.839210 O\n0.323104 0.840032 0.098399 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Fe",
"Co",
"Te",
"O"
],
"chemical_system": "Co-Fe-O-Te",
"density": 5.499448793284341,
"density_atomic": 0.09290703694975916,
"volume": 258.32273623125394,
"volume_molar": 6.48189949622068,
"formula_full": "Fe3 Co3 Te2 O16",
"formula_reduced": "Fe3Co3(TeO8)2",
"formula_anonymous": "A2B3C3D16",
"energy": -162.2319937,
"energy_per_atom": -6.7596664041666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.5579937,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0014702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.031000Z",
"spacegroup": 8
}
]
}