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{
"id": "mp-758629",
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"structure_string": "Li2 Cr2 Co6 O16\n1.0\n5.743751 -0.014134 0.013941\n-2.884165 4.953151 -0.015079\n0.015687 3.281322 9.929002\nLi Cr Co O\n2 2 6 16\ndirect\n0.248673 0.499435 0.250957 Li\n0.751313 0.500555 0.749050 Li\n0.500246 0.000213 0.499872 Cr\n0.999963 0.000014 0.000024 Cr\n0.499997 0.499981 0.000008 Co\n0.000024 0.500031 0.500008 Co\n0.499979 0.999990 0.000010 Co\n0.000015 0.999970 0.500010 Co\n0.999975 0.499991 0.000009 Co\n0.499976 0.499986 0.500002 Co\n0.633792 0.268961 0.097408 O\n0.134352 0.270045 0.597349 O\n0.865604 0.729908 0.402666 O\n0.366173 0.731008 0.902600 O\n0.141798 0.759322 0.098151 O\n0.641630 0.757057 0.599916 O\n0.884350 0.241765 0.399517 O\n0.385190 0.242503 0.901626 O\n0.356639 0.716283 0.399046 O\n0.856130 0.712579 0.901127 O\n0.143836 0.287395 0.098894 O\n0.643349 0.283691 0.600950 O\n0.614766 0.757457 0.098396 O\n0.115705 0.758272 0.600457 O\n0.358358 0.242947 0.400081 O\n0.858168 0.240643 0.901867 O\n",
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{
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"created_at": "2022-09-04T14:43:41.791639Z",
"structure_string": "Mn6 O2 F10\n1.0\n3.536782 4.705514 0.000000\n-3.536782 4.705514 0.000000\n0.000000 2.638416 7.026364\nMn O F\n6 2 10\ndirect\n0.328044 0.328044 0.154642 Mn\n0.659775 0.659775 0.346321 Mn\n0.341733 0.341733 0.680722 Mn\n0.660435 0.660435 0.825142 Mn\n0.002471 0.002471 0.502536 Mn\n0.011618 0.011618 0.001893 Mn\n0.241973 0.241973 0.954621 O\n0.552705 0.552705 0.635328 O\n0.971516 0.364698 0.326187 F\n0.639580 0.024098 0.664129 F\n0.120696 0.120696 0.693976 F\n0.418083 0.418083 0.375335 F\n0.768024 0.768024 0.035810 F\n0.896654 0.896654 0.298572 F\n0.024098 0.639580 0.664129 F\n0.364698 0.971516 0.326187 F\n0.695629 0.302268 0.007234 F\n0.302268 0.695629 0.007234 F\n",
"nsites": 18,
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"elements": [
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"volume": 233.8708002891145,
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"formula_full": "Mn6 O2 F10",
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{
"id": "mp-1220750",
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"structure_string": "Nb10 Ge6 C1\n1.0\n3.861245 -6.687872 0.000000\n3.861245 6.687872 0.000000\n0.000000 0.000000 5.355482\nNb Ge C\n10 6 1\ndirect\n0.000000 0.762293 0.256345 Nb\n0.237707 0.237707 0.256345 Nb\n0.762293 0.000000 0.256345 Nb\n0.000000 0.237707 0.743655 Nb\n0.762293 0.762293 0.743655 Nb\n0.237707 0.000000 0.743655 Nb\n0.333333 0.666667 0.000000 Nb\n0.666667 0.333333 0.000000 Nb\n0.666667 0.333333 0.500000 Nb\n0.333333 0.666667 0.500000 Nb\n0.000000 0.398155 0.244970 Ge\n0.601845 0.601845 0.244970 Ge\n0.398155 0.000000 0.244970 Ge\n0.000000 0.601845 0.755030 Ge\n0.398155 0.398155 0.755030 Ge\n0.601845 0.000000 0.755030 Ge\n0.000000 0.000000 0.500000 C\n",
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"density": 8.26631974212446,
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"formula_full": "Nb10 Ge6 C1",
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"updated_at": "2021-11-28T01:36:17.303000Z",
"spacegroup": 162
},
{
"id": "mp-1223043",
"created_at": "2022-09-04T14:43:41.877451Z",
"structure_string": "La4 Nd4 S4 O7\n1.0\n4.029225 6.891029 0.000000\n-4.029225 6.891029 0.000000\n0.000000 6.890248 6.981590\nLa Nd S O\n4 4 4 7\ndirect\n0.188355 0.188355 0.833430 La\n0.694491 0.694491 0.821157 La\n0.175447 0.694692 0.339583 La\n0.694692 0.175447 0.339583 La\n0.802468 0.301200 0.666901 Nd\n0.301200 0.802468 0.666901 Nd\n0.296154 0.296154 0.166921 Nd\n0.801778 0.801778 0.165974 Nd\n0.993608 0.498146 0.000289 S\n0.498146 0.993608 0.000289 S\n0.498055 0.498055 0.498096 S\n0.000465 0.000465 0.501409 S\n0.011623 0.011623 0.834539 O\n0.513123 0.513123 0.839182 O\n0.514008 0.020639 0.329873 O\n0.020639 0.514008 0.329873 O\n0.976112 0.472453 0.667447 O\n0.472453 0.976112 0.667447 O\n0.975864 0.975864 0.164456 O\n",
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"Nd",
"S",
"O"
],
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"density": 5.8800481825606745,
"density_atomic": 0.04900762619006046,
"volume": 387.6947625725546,
"volume_molar": 12.288170695403704,
"formula_full": "La4 Nd4 S4 O7",
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"spacegroup": 8
},
{
"id": "mp-1184893",
"created_at": "2022-09-04T14:43:41.929550Z",
"structure_string": "K3 Na1\n1.0\n0.000000 4.995226 4.995226\n4.995226 0.000000 4.995226\n4.995226 4.995226 0.000000\nK Na\n3 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Na\n",
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"volume": 249.28458351467077,
"volume_molar": 37.53067128058307,
"formula_full": "K3 Na1",
"formula_reduced": "K3Na",
"formula_anonymous": "AB3",
"energy": -4.54216289,
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"updated_at": "2021-11-28T01:36:15.921000Z",
"spacegroup": 225
},
{
"id": "mp-862844",
"created_at": "2022-09-04T14:43:41.952999Z",
"structure_string": "Pa2 Al6\n1.0\n3.146959 -5.450692 0.000000\n3.146959 5.450692 0.000000\n0.000000 0.000000 4.581354\nPa Al\n2 6\ndirect\n0.333333 0.666667 0.750000 Pa\n0.666667 0.333333 0.250000 Pa\n0.148453 0.296907 0.250000 Al\n0.703093 0.851547 0.250000 Al\n0.148453 0.851547 0.250000 Al\n0.851547 0.703093 0.750000 Al\n0.296907 0.148453 0.750000 Al\n0.851547 0.148453 0.750000 Al\n",
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"density": 6.592345548006052,
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"volume": 157.16888549624966,
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"formula_full": "Pa2 Al6",
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"energy": -43.62266059,
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{
"id": "mp-759669",
"created_at": "2022-09-04T14:43:41.621416Z",
"structure_string": "Mn12 O2 F22\n1.0\n3.700871 3.788338 0.000000\n-3.700871 3.788338 0.000000\n0.000000 1.162620 15.611201\nMn O F\n12 2 22\ndirect\n0.047047 0.047047 0.993983 Mn\n0.005182 0.502691 0.834470 Mn\n0.037941 0.037941 0.660701 Mn\n0.995022 0.486109 0.502291 Mn\n0.012738 0.012738 0.335752 Mn\n0.011763 0.519286 0.165768 Mn\n0.502691 0.005182 0.834470 Mn\n0.474749 0.474749 0.992122 Mn\n0.500402 0.500402 0.333665 Mn\n0.486109 0.995022 0.502291 Mn\n0.467365 0.467365 0.661099 Mn\n0.519286 0.011763 0.165768 Mn\n0.252566 0.252566 0.920025 O\n0.242345 0.242345 0.585362 O\n0.211233 0.211233 0.752518 F\n0.181466 0.763420 0.922309 F\n0.233445 0.233445 0.413472 F\n0.181789 0.750912 0.592231 F\n0.215422 0.215422 0.088557 F\n0.224188 0.779749 0.251219 F\n0.322311 0.711902 0.758491 F\n0.271910 0.728672 0.423888 F\n0.327641 0.720983 0.086931 F\n0.283642 0.283642 0.246674 F\n0.720983 0.327641 0.086931 F\n0.728672 0.271910 0.423888 F\n0.711902 0.322311 0.758491 F\n0.687730 0.687730 0.901040 F\n0.685779 0.685779 0.572258 F\n0.720468 0.720468 0.238980 F\n0.750912 0.181789 0.592231 F\n0.763420 0.181466 0.922309 F\n0.779749 0.224188 0.251219 F\n0.769611 0.769611 0.409837 F\n0.837979 0.837979 0.075306 F\n0.834544 0.834544 0.743449 F\n",
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"formula_full": "Mn12 O2 F22",
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{
"id": "mp-1077098",
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"structure_string": "Hg6\n1.0\n6.483430 0.000000 0.000000\n0.000000 6.074048 0.000000\n0.000000 2.490036 5.728988\nHg\n6\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.000000 0.500000 Hg\n0.357274 0.583110 0.260136 Hg\n0.857274 0.416890 0.239864 Hg\n0.642726 0.416890 0.739864 Hg\n0.142726 0.583110 0.760136 Hg\n",
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{
"id": "mp-755384",
"created_at": "2022-09-04T14:43:41.699598Z",
"structure_string": "La12 Ti12 Cr4 O48\n1.0\n-0.008623 5.529292 7.841733\n-11.062443 -0.002550 0.011178\n5.520095 -5.532489 7.839233\nLa Ti Cr O\n12 12 4 48\ndirect\n0.390016 0.192782 0.869813 La\n0.890084 0.442834 0.369840 La\n0.390064 0.692790 0.869799 La\n0.890090 0.942824 0.369824 La\n0.619534 0.318012 0.130247 La\n0.119509 0.567976 0.630207 La\n0.619520 0.818008 0.130259 La\n0.119510 0.067968 0.630195 La\n0.863027 0.941396 0.878220 La\n0.363044 0.191372 0.378226 La\n0.863041 0.441399 0.878228 La\n0.363055 0.691379 0.378209 La\n0.251434 0.882010 0.756423 Ti\n0.751451 0.132027 0.256436 Ti\n0.251428 0.382016 0.756430 Ti\n0.751458 0.632024 0.256441 Ti\n0.494435 0.999326 0.997869 Ti\n0.994457 0.249347 0.497887 Ti\n0.494425 0.499314 0.997861 Ti\n0.994470 0.749338 0.497878 Ti\n0.008434 0.256276 0.007727 Ti\n0.508452 0.506259 0.507720 Ti\n0.008438 0.756280 0.007722 Ti\n0.508449 0.006258 0.507714 Ti\n0.249771 0.374476 0.248134 Cr\n0.749698 0.624563 0.748274 Cr\n0.249791 0.874472 0.248121 Cr\n0.749666 0.124561 0.748271 Cr\n0.371264 0.970556 0.875766 O\n0.871263 0.220551 0.375765 O\n0.371267 0.470560 0.875766 O\n0.871262 0.720555 0.375766 O\n0.384190 0.188775 0.633172 O\n0.884197 0.438795 0.133175 O\n0.384189 0.688775 0.633170 O\n0.884197 0.938797 0.133175 O\n0.615054 0.311758 0.865516 O\n0.115030 0.561747 0.365483 O\n0.615058 0.811748 0.865516 O\n0.115025 0.061731 0.365500 O\n0.152406 0.291955 0.869748 O\n0.652402 0.541955 0.369756 O\n0.152409 0.791952 0.869745 O\n0.652402 0.041956 0.369751 O\n0.379584 0.412353 0.098805 O\n0.879669 0.662252 0.598691 O\n0.379588 0.912352 0.098802 O\n0.879668 0.162246 0.598683 O\n0.618249 0.039269 0.627089 O\n0.118298 0.289258 0.127060 O\n0.618276 0.539299 0.627110 O\n0.118285 0.789248 0.127047 O\n0.379335 0.469316 0.370748 O\n0.879294 0.719266 0.870816 O\n0.379332 0.969318 0.370750 O\n0.879298 0.219301 0.870794 O\n0.633603 0.085172 0.904516 O\n0.133575 0.335185 0.404515 O\n0.633605 0.585163 0.904513 O\n0.133578 0.835179 0.404505 O\n0.846816 0.184285 0.111861 O\n0.346818 0.434280 0.611856 O\n0.846807 0.684290 0.111874 O\n0.346802 0.934286 0.611872 O\n0.393598 0.193505 0.149222 O\n0.893600 0.443494 0.649218 O\n0.393601 0.693508 0.149223 O\n0.893587 0.943496 0.649224 O\n0.596756 0.294290 0.357296 O\n0.096761 0.544286 0.857294 O\n0.596734 0.794291 0.357309 O\n0.096762 0.044284 0.857293 O\n0.626719 0.533308 0.123550 O\n0.126721 0.783288 0.623523 O\n0.626720 0.033292 0.123524 O\n0.126721 0.283306 0.623549 O\n",
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"volume": 959.8936705005729,
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"formula_full": "La12 Ti12 Cr4 O48",
"formula_reduced": "La3Ti3CrO12",
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"energy": -700.05580949,
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},
{
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"elements": [
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"formula_full": "U3 H2 O10",
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},
{
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"structure_string": "Th4 Si4 O16\n1.0\n7.025454 0.000000 0.000000\n0.000000 6.556195 0.000000\n0.000000 4.754168 6.610968\nTh Si O\n4 4 16\ndirect\n0.653000 0.187511 0.215876 Th\n0.153000 0.812489 0.284124 Th\n0.347000 0.812489 0.784124 Th\n0.847000 0.187511 0.715876 Th\n0.661549 0.690903 0.198214 Si\n0.161549 0.309097 0.301786 Si\n0.338451 0.309097 0.801786 Si\n0.838451 0.690903 0.698214 Si\n0.997061 0.173618 0.252387 O\n0.497061 0.826382 0.247613 O\n0.002939 0.826382 0.747613 O\n0.502939 0.173618 0.752387 O\n0.712685 0.398890 0.380786 O\n0.212685 0.601110 0.119214 O\n0.287315 0.601110 0.619214 O\n0.787315 0.398890 0.880786 O\n0.660580 0.892372 0.611494 O\n0.160580 0.107628 0.888506 O\n0.339420 0.107628 0.388506 O\n0.839420 0.892372 0.111494 O\n0.896442 0.651889 0.522546 O\n0.396442 0.348111 0.977454 O\n0.103558 0.348111 0.477454 O\n0.603558 0.651889 0.022546 O\n",
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"formula_full": "Th4 Si4 O16",
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},
{
"id": "mp-759722",
"created_at": "2022-09-04T14:43:39.679334Z",
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"elements": [
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"chemical_system": "F-H-N-Si",
"density": 2.0132957723979716,
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"volume": 293.876094484572,
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"formula_full": "Si2 H16 N4 F12",
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"updated_at": "2021-11-28T01:36:17.681000Z",
"spacegroup": 186
}
]
}