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{
"id": "mp-1043670",
"created_at": "2022-09-04T14:48:08.923122Z",
"structure_string": "Zn2 Ni8 O12\n1.0\n1.456814 -4.877556 0.000000\n1.456814 4.877556 0.000000\n0.000000 0.000000 14.899220\nZn Ni O\n2 8 12\ndirect\n0.343430 0.656570 0.750000 Zn\n0.656570 0.343430 0.250000 Zn\n0.136358 0.863642 0.044573 Ni\n0.595524 0.404476 0.634784 Ni\n0.863642 0.136358 0.955427 Ni\n0.404476 0.595524 0.365216 Ni\n0.136358 0.863642 0.455427 Ni\n0.863642 0.136358 0.544573 Ni\n0.404476 0.595524 0.134784 Ni\n0.595524 0.404476 0.865216 Ni\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.953748 0.046252 0.839525 O\n0.046252 0.953748 0.160475 O\n0.046252 0.953748 0.339525 O\n0.953748 0.046252 0.660475 O\n0.221568 0.778432 0.923890 O\n0.778432 0.221568 0.076110 O\n0.778432 0.221568 0.423890 O\n0.221568 0.778432 0.576110 O\n0.697182 0.302818 0.750000 O\n0.302818 0.697182 0.250000 O\n",
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"formula_full": "Zn2 Ni8 O12",
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{
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"structure_string": "Na6 Cr4 P6 O24\n1.0\n4.401687 7.602237 0.000000\n-4.401687 7.602237 0.000000\n0.000000 5.080366 7.297873\nNa Cr P O\n6 4 6 24\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.748227 0.884947 0.750625 Na\n0.115053 0.251773 0.749375 Na\n0.251773 0.115053 0.249375 Na\n0.884947 0.748227 0.250625 Na\n0.646436 0.151200 0.057813 Cr\n0.151200 0.646436 0.557813 Cr\n0.353564 0.848800 0.942187 Cr\n0.848800 0.353564 0.442187 Cr\n0.747183 0.542282 0.748345 P\n0.457718 0.252817 0.751655 P\n0.042890 0.957110 0.750000 P\n0.542282 0.747183 0.248345 P\n0.957110 0.042890 0.250000 P\n0.252817 0.457718 0.251655 P\n0.919931 0.566341 0.735103 O\n0.275589 0.418585 0.735919 O\n0.060171 0.780558 0.734740 O\n0.566341 0.919931 0.235103 O\n0.780558 0.060171 0.234740 O\n0.418585 0.275589 0.235919 O\n0.080069 0.433659 0.264897 O\n0.724411 0.581415 0.264081 O\n0.939829 0.219442 0.265260 O\n0.433659 0.080069 0.764897 O\n0.219442 0.939829 0.765260 O\n0.581415 0.724411 0.764081 O\n0.729088 0.367270 0.916806 O\n0.479875 0.219677 0.927685 O\n0.870250 0.981924 0.922799 O\n0.367270 0.729088 0.416806 O\n0.981924 0.870250 0.422799 O\n0.219677 0.479875 0.427685 O\n0.270912 0.632730 0.083194 O\n0.520125 0.780323 0.072315 O\n0.129750 0.018076 0.077201 O\n0.632730 0.270912 0.583194 O\n0.018076 0.129750 0.577201 O\n0.780323 0.520125 0.572315 O\n",
"nsites": 40,
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"elements": [
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"Cr",
"P",
"O"
],
"chemical_system": "Cr-Na-O-P",
"density": 3.113434470321248,
"density_atomic": 0.08189796916907467,
"volume": 488.41259930904755,
"volume_molar": 7.353223554991407,
"formula_full": "Na6 Cr4 P6 O24",
"formula_reduced": "Na3Cr2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -302.23294627,
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"updated_at": "2021-11-28T01:36:22.456000Z",
"spacegroup": 15
},
{
"id": "mp-1320662",
"created_at": "2022-09-04T14:39:18.240440Z",
"structure_string": "Li10 Mn4 Co2 O16\n1.0\n2.760971 -0.000113 0.815849\n0.510107 9.958272 -1.726385\n-2.775452 -0.087903 9.394894\nLi Mn Co O\n10 4 2 16\ndirect\n0.499984 0.250165 0.999745 Li\n0.000007 0.249796 0.500250 Li\n0.500079 0.137940 0.255055 Li\n0.999984 0.140398 0.756684 Li\n0.000055 0.359796 0.243020 Li\n0.499907 0.361909 0.745087 Li\n0.499897 0.625043 0.245418 Li\n0.000019 0.626524 0.745995 Li\n0.000005 0.873399 0.253984 Li\n0.500092 0.875007 0.754550 Li\n0.500048 0.004692 0.506028 Mn\n0.499825 0.495256 0.493962 Mn\n0.000209 0.009249 0.006867 Mn\n0.000020 0.490831 0.993126 Mn\n0.999986 0.749947 0.499988 Co\n0.499973 0.750094 0.999996 Co\n0.000063 0.173368 0.121486 O\n0.500020 0.168840 0.621023 O\n0.499995 0.331087 0.379072 O\n0.999915 0.326787 0.878525 O\n0.499917 0.445663 0.106733 O\n0.999952 0.449498 0.607035 O\n0.000068 0.050346 0.393046 O\n0.500083 0.054474 0.893248 O\n0.999893 0.681687 0.113837 O\n0.499977 0.687660 0.606257 O\n0.500006 0.812149 0.393755 O\n0.000059 0.818465 0.886180 O\n0.500041 0.941707 0.114562 O\n0.000038 0.931173 0.609408 O\n0.999961 0.568598 0.390654 O\n0.499924 0.558452 0.885423 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
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"density": 3.9264036631197974,
"density_atomic": 0.11412213100597524,
"volume": 280.4013535141973,
"volume_molar": 5.276926312990677,
"formula_full": "Li10 Mn4 Co2 O16",
"formula_reduced": "Li5Mn2CoO8",
"formula_anonymous": "AB2C5D8",
"energy": -213.72605819,
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"updated_at": "2021-11-28T01:34:40.554000Z",
"spacegroup": 10
},
{
"id": "mp-851257",
"created_at": "2022-09-04T14:44:03.994750Z",
"structure_string": "V8 O4 F20\n1.0\n5.266093 0.000000 0.000000\n2.626142 4.757012 0.000000\n2.566261 0.985959 17.221717\nV O F\n8 4 20\ndirect\n0.600880 0.649912 0.119884 V\n0.131256 0.107649 0.623888 V\n0.234106 0.286030 0.253546 V\n0.746467 0.726727 0.756678 V\n0.872047 0.877331 0.373525 V\n0.391036 0.373883 0.873710 V\n0.012933 0.001060 0.002298 V\n0.491760 0.518730 0.504247 V\n0.392433 0.790173 0.559890 O\n0.382103 0.795067 0.047766 O\n0.134374 0.560077 0.307022 O\n0.601753 0.579486 0.828297 O\n0.831756 0.845878 0.090034 F\n0.911456 0.329548 0.061230 F\n0.346550 0.943243 0.192371 F\n0.629439 0.054198 0.287248 F\n0.352845 0.312835 0.583887 F\n0.145768 0.527066 0.785845 F\n0.416653 0.411228 0.162218 F\n0.907088 0.908078 0.669146 F\n0.111104 0.698017 0.460156 F\n0.847564 0.440769 0.683391 F\n0.089602 0.084005 0.336150 F\n0.887606 0.284886 0.536369 F\n0.626108 0.214926 0.962723 F\n0.651789 0.671178 0.411983 F\n0.860908 0.458418 0.206645 F\n0.372380 0.958803 0.711105 F\n0.679223 0.044723 0.815161 F\n0.102793 0.688892 0.937924 F\n0.591858 0.201849 0.437964 F\n0.178853 0.160805 0.913340 F\n",
"nsites": 32,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.2774293494031155,
"density_atomic": 0.07417383920811421,
"volume": 431.4189523103366,
"volume_molar": 8.118955179201793,
"formula_full": "V8 O4 F20",
"formula_reduced": "V2OF5",
"formula_anonymous": "AB2C5",
"energy": -228.09107877,
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},
{
"id": "mp-1228018",
"created_at": "2022-09-04T14:39:29.802567Z",
"structure_string": "Ba3 V2 Ni6 As4 O24\n1.0\n5.044640 0.000031 0.000110\n-2.522140 1.456148 7.876860\n2.522238 -13.106165 0.000186\nBa V Ni As O\n3 2 6 4 24\ndirect\n0.000220 0.000565 0.000116 Ba\n0.333505 0.000266 0.333704 Ba\n0.666833 0.000442 0.666322 Ba\n0.235255 0.279404 0.808897 V\n0.568575 0.279359 0.142073 V\n0.106365 0.491997 0.277043 Ni\n0.442129 0.492119 0.610056 Ni\n0.774094 0.491793 0.943553 Ni\n0.890840 0.506807 0.722759 Ni\n0.225145 0.506585 0.056299 Ni\n0.559777 0.507116 0.389877 Ni\n0.097933 0.720146 0.524494 As\n0.431018 0.719818 0.857737 As\n0.764335 0.719861 0.191067 As\n0.902207 0.280031 0.475580 As\n0.193170 0.934743 0.548508 O\n0.526540 0.934782 0.881684 O\n0.859945 0.934658 0.214697 O\n0.806867 0.065556 0.451768 O\n0.139511 0.063922 0.784934 O\n0.472887 0.063896 0.118131 O\n0.842215 0.653628 0.624984 O\n0.175399 0.653631 0.958312 O\n0.508511 0.653359 0.291679 O\n0.967435 0.653661 0.405748 O\n0.300289 0.653414 0.738988 O\n0.633808 0.653512 0.072339 O\n0.395450 0.653392 0.520474 O\n0.728861 0.653668 0.853873 O\n0.062177 0.653554 0.187128 O\n0.158414 0.346581 0.375070 O\n0.494244 0.347459 0.706998 O\n0.827986 0.347361 0.040313 O\n0.033813 0.346600 0.594215 O\n0.367992 0.347380 0.929241 O\n0.700527 0.347448 0.262620 O\n0.604368 0.346630 0.479672 O\n0.934134 0.347452 0.812623 O\n0.267223 0.347403 0.146425 O\n",
"nsites": 39,
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"V",
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],
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"density": 4.941200041076007,
"density_atomic": 0.0748861186654024,
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"volume_molar": 8.041731721879513,
"formula_full": "Ba3 V2 Ni6 As4 O24",
"formula_reduced": "Ba3V2Ni6(AsO6)4",
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"spacegroup": 1
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{
"id": "mp-757764",
"created_at": "2022-09-04T14:40:24.955540Z",
"structure_string": "Li4 Mn4 P4 O20\n1.0\n7.815714 0.000000 0.000000\n0.000000 7.013058 0.000000\n0.000000 3.489132 6.258894\nLi Mn P O\n4 4 4 20\ndirect\n0.560502 0.282212 0.251631 Li\n0.939498 0.782212 0.251631 Li\n0.060502 0.217788 0.748369 Li\n0.439498 0.717788 0.748369 Li\n0.247706 0.499933 0.249863 Mn\n0.252294 0.999933 0.249863 Mn\n0.747706 0.000067 0.750137 Mn\n0.752294 0.500067 0.750137 Mn\n0.605328 0.748769 0.250340 P\n0.105328 0.751231 0.749660 P\n0.894672 0.248769 0.250340 P\n0.394672 0.251231 0.749660 P\n0.323963 0.251215 0.249147 O\n0.005533 0.425267 0.261144 O\n0.735783 0.847226 0.062678 O\n0.763050 0.151866 0.436782 O\n0.495177 0.569487 0.241971 O\n0.176037 0.751215 0.249147 O\n0.494467 0.925267 0.261144 O\n0.764217 0.347226 0.062678 O\n0.995177 0.930513 0.758029 O\n0.263050 0.348134 0.563218 O\n0.736950 0.651866 0.436782 O\n0.004823 0.069487 0.241971 O\n0.235783 0.652774 0.937322 O\n0.505533 0.074733 0.738856 O\n0.823963 0.248785 0.750853 O\n0.504823 0.430513 0.758029 O\n0.236950 0.848134 0.563218 O\n0.264217 0.152774 0.937322 O\n0.994467 0.574733 0.738856 O\n0.676037 0.748785 0.750853 O\n",
"nsites": 32,
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"elements": [
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"P",
"O"
],
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"density": 3.3466038147086716,
"density_atomic": 0.09327736997516357,
"volume": 343.0628458812728,
"volume_molar": 6.4561648356975345,
"formula_full": "Li4 Mn4 P4 O20",
"formula_reduced": "LiMnPO5",
"formula_anonymous": "ABCD5",
"energy": -239.34474723,
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"updated_at": "2021-11-28T01:34:52.224000Z",
"spacegroup": 14
},
{
"id": "mp-1176152",
"created_at": "2022-09-04T14:48:12.188447Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.021678 0.000000 0.000000\n1.237893 9.679815 0.000000\n0.309387 0.402312 9.965989\nLi Mn Co O\n9 2 5 16\ndirect\n0.875088 0.247193 0.810321 Li\n0.119925 0.753114 0.688740 Li\n0.378575 0.244365 0.562975 Li\n0.621437 0.755944 0.437051 Li\n0.880645 0.246886 0.311286 Li\n0.126522 0.751339 0.188666 Li\n0.377713 0.251364 0.065549 Li\n0.621515 0.749977 0.936158 Li\n0.000186 0.000061 0.499930 Li\n0.999764 0.000299 0.000100 Mn\n0.250063 0.499389 0.874869 Mn\n0.491909 0.000950 0.738932 Co\n0.748239 0.499051 0.622759 Co\n0.249758 0.500208 0.375390 Co\n0.508475 0.998781 0.261156 Co\n0.753154 0.501230 0.127261 Co\n0.420427 0.110943 0.897540 O\n0.659535 0.615259 0.776904 O\n0.915048 0.113781 0.663318 O\n0.194060 0.616839 0.527070 O\n0.438657 0.115341 0.388990 O\n0.701084 0.615494 0.279444 O\n0.917420 0.114339 0.153893 O\n0.199646 0.616017 0.029513 O\n0.297808 0.385264 0.719183 O\n0.561003 0.884626 0.610949 O\n0.801660 0.382804 0.471055 O\n0.086194 0.885678 0.336505 O\n0.302893 0.385531 0.221983 O\n0.579344 0.889373 0.102130 O\n0.842136 0.382696 0.973839 O\n0.080118 0.885863 0.846540 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.118628605227106,
"density_atomic": 0.10977775247484003,
"volume": 291.4980428965703,
"volume_molar": 5.485757017461452,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.20503083,
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"updated_at": "2021-11-28T01:38:29.789000Z",
"spacegroup": 1
},
{
"id": "mp-768531",
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{
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{
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}