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{
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{
"id": "mp-770697",
"created_at": "2022-09-04T14:46:15.350332Z",
"structure_string": "Cr8 P8 O32 F8\n1.0\n6.241450 0.000000 0.000000\n0.000000 10.550571 0.000000\n0.000000 0.000000 12.627503\nCr P O F\n8 8 32 8\ndirect\n0.996457 0.247052 0.889882 Cr\n0.248057 0.999411 0.747686 Cr\n0.251943 0.999411 0.247686 Cr\n0.503543 0.247052 0.389882 Cr\n0.496457 0.747052 0.610118 Cr\n0.748057 0.499411 0.752314 Cr\n0.751943 0.499411 0.252314 Cr\n0.003543 0.747052 0.110118 Cr\n0.002903 0.248308 0.315031 P\n0.166157 0.997123 0.997950 P\n0.333843 0.997123 0.497950 P\n0.497097 0.248308 0.815031 P\n0.502903 0.748308 0.184969 P\n0.666157 0.497123 0.502050 P\n0.833843 0.497123 0.002050 P\n0.997097 0.748308 0.684969 P\n0.012445 0.112141 0.988867 O\n0.022891 0.877214 0.007632 O\n0.037499 0.866355 0.755338 O\n0.042667 0.133343 0.240981 O\n0.192176 0.016802 0.596546 O\n0.191140 0.720430 0.613231 O\n0.196473 0.272360 0.387923 O\n0.193231 0.981561 0.398615 O\n0.306769 0.981561 0.898615 O\n0.303527 0.272360 0.887923 O\n0.308860 0.720430 0.113231 O\n0.307824 0.016802 0.096547 O\n0.457333 0.133343 0.740981 O\n0.462501 0.866355 0.255338 O\n0.477109 0.877214 0.507632 O\n0.487555 0.112141 0.488867 O\n0.512445 0.612141 0.511133 O\n0.522891 0.377214 0.492368 O\n0.537499 0.366355 0.744662 O\n0.542667 0.633343 0.259019 O\n0.692176 0.516802 0.903454 O\n0.691140 0.220430 0.886769 O\n0.696473 0.772360 0.112077 O\n0.693232 0.481561 0.101385 O\n0.806768 0.481561 0.601385 O\n0.803527 0.772360 0.612077 O\n0.808860 0.220430 0.386769 O\n0.807824 0.516802 0.403454 O\n0.957333 0.633343 0.759019 O\n0.962501 0.366355 0.244662 O\n0.977109 0.377214 0.992368 O\n0.987555 0.612141 0.011133 O\n0.026238 0.125078 0.774040 F\n0.029820 0.873850 0.222096 F\n0.470180 0.873850 0.722096 F\n0.473762 0.125078 0.274040 F\n0.526238 0.625078 0.725960 F\n0.529820 0.373850 0.277904 F\n0.970180 0.373850 0.777904 F\n0.973762 0.625078 0.225960 F\n",
"nsites": 56,
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"elements": [
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-O-P",
"density": 2.651422383086677,
"density_atomic": 0.06734557828507248,
"volume": 831.5319494763728,
"volume_molar": 8.942147225328437,
"formula_full": "Cr8 P8 O32 F8",
"formula_reduced": "CrPO4F",
"formula_anonymous": "ABCD4",
"energy": -432.16162431,
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"energy_uncorrected": -390.48962431,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:26.019000Z",
"spacegroup": 33
},
{
"id": "mp-1209902",
"created_at": "2022-09-04T14:46:15.342033Z",
"structure_string": "Nd3 Si6 Pd20\n1.0\n0.000000 6.203971 6.203971\n6.203971 0.000000 6.203971\n6.203971 6.203971 0.000000\nNd Si Pd\n3 6 20\ndirect\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.750000 Nd\n0.000000 0.000000 0.000000 Nd\n0.732878 0.267122 0.267122 Si\n0.267122 0.732878 0.732878 Si\n0.267122 0.732878 0.267122 Si\n0.732878 0.267122 0.732878 Si\n0.267122 0.267122 0.732878 Si\n0.732878 0.732878 0.267122 Si\n0.346773 0.000000 0.000000 Pd\n0.653227 0.000000 0.000000 Pd\n0.000000 0.346773 0.653227 Pd\n0.000000 0.653227 0.346773 Pd\n0.000000 0.346773 0.000000 Pd\n0.653227 0.000000 0.346773 Pd\n0.000000 0.653227 0.000000 Pd\n0.346773 0.000000 0.653227 Pd\n0.000000 0.000000 0.346773 Pd\n0.000000 0.000000 0.653227 Pd\n0.653227 0.346773 0.000000 Pd\n0.346773 0.653227 0.000000 Pd\n0.385365 0.385365 0.385365 Pd\n0.614635 0.614635 0.614635 Pd\n0.385365 0.385365 0.843904 Pd\n0.385365 0.843904 0.385365 Pd\n0.614635 0.614635 0.156096 Pd\n0.614635 0.156096 0.614635 Pd\n0.843904 0.385365 0.385365 Pd\n0.156096 0.614635 0.614635 Pd\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Nd",
"Si",
"Pd"
],
"chemical_system": "Nd-Pd-Si",
"density": 9.491066998755377,
"density_atomic": 0.060723769773826625,
"volume": 477.57245816612135,
"volume_molar": 9.91727091784688,
"formula_full": "Nd3 Si6 Pd20",
"formula_reduced": "Nd3(Si3Pd10)2",
"formula_anonymous": "A3B6C20",
"energy": -173.76775515,
"energy_per_atom": -5.991991556896552,
"energy_above_hull": null,
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"energy_uncorrected": -173.76775515,
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"updated_at": "2021-11-28T01:37:27.698000Z",
"spacegroup": 225
},
{
"id": "mp-771172",
"created_at": "2022-09-04T14:46:15.342397Z",
"structure_string": "Li5 Cu4 B4 O12\n1.0\n5.160240 0.000000 0.000000\n-2.565282 -4.487865 0.000000\n-0.290801 0.158782 -10.260535\nLi Cu B O\n5 4 4 12\ndirect\n0.335777 0.299558 0.332020 Li\n0.337306 0.332723 0.922922 Li\n0.688283 0.662394 0.153366 Li\n0.653604 0.630859 0.527349 Li\n0.628401 0.668937 0.717088 Li\n0.321785 0.996633 0.628206 Cu\n0.975037 0.325813 0.127276 Cu\n0.032064 0.679534 0.883871 Cu\n0.676682 0.036740 0.368368 Cu\n0.657532 0.010389 0.885018 B\n0.995350 0.335813 0.623794 B\n0.018003 0.661374 0.366438 B\n0.340423 0.995377 0.127140 B\n0.749540 0.052739 0.592686 O\n0.919000 0.263636 0.927005 O\n0.416172 0.041541 0.836280 O\n0.943986 0.572273 0.655132 O\n0.357053 0.267714 0.127606 O\n0.281575 0.380739 0.621140 O\n0.742644 0.641329 0.354915 O\n0.639821 0.738350 0.890182 O\n0.048681 0.419601 0.327053 O\n0.584404 0.966170 0.167761 O\n0.078592 0.743993 0.087449 O\n0.263685 0.919170 0.417139 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Li",
"Cu",
"B",
"O"
],
"chemical_system": "B-Cu-Li-O",
"density": 3.662730326636108,
"density_atomic": 0.1052107986314832,
"volume": 237.61819437913687,
"volume_molar": 5.723880854752812,
"formula_full": "Li5 Cu4 B4 O12",
"formula_reduced": "Li5Cu4(BO3)4",
"formula_anonymous": "A4B4C5D12",
"energy": -162.81413399,
"energy_per_atom": -6.5125653596,
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"energy_uncorrected": -154.57013399,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:29.110000Z",
"spacegroup": 1
},
{
"id": "mp-1219903",
"created_at": "2022-09-04T14:46:15.378001Z",
"structure_string": "Pr2 Co2 Sb2 Pb2 O12\n1.0\n5.791278 0.000000 0.000000\n0.000000 5.688710 0.000000\n0.000000 5.670270 8.052875\nPr Co Sb Pb O\n2 2 2 2 12\ndirect\n0.801848 0.265925 0.248521 Pr\n0.198152 0.265925 0.748521 Pr\n0.737835 0.504007 0.497360 Co\n0.262165 0.504007 0.997360 Co\n0.742819 0.999793 0.000875 Sb\n0.257181 0.999793 0.500875 Sb\n0.733544 0.750053 0.746547 Pb\n0.266456 0.750053 0.246547 Pb\n0.445715 0.662158 0.548555 O\n0.554285 0.662158 0.048555 O\n0.036968 0.309812 0.462742 O\n0.963032 0.309812 0.962742 O\n0.981347 0.743680 0.542002 O\n0.018653 0.743680 0.042002 O\n0.542645 0.234657 0.454638 O\n0.457355 0.234657 0.954638 O\n0.260089 0.853237 0.742732 O\n0.739911 0.853237 0.242732 O\n0.219563 0.176678 0.256029 O\n0.780437 0.176678 0.756029 O\n",
"nsites": 20,
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"elements": [
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"Co",
"Sb",
"Pb",
"O"
],
"chemical_system": "Co-O-Pb-Pr-Sb",
"density": 7.821301603645558,
"density_atomic": 0.07538602254855392,
"volume": 265.30117021518925,
"volume_molar": 7.988404954142946,
"formula_full": "Pr2 Co2 Sb2 Pb2 O12",
"formula_reduced": "PrCoSbPbO6",
"formula_anonymous": "ABCDE6",
"energy": -141.00690293000002,
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"updated_at": "2021-11-28T01:37:28.487000Z",
"spacegroup": 7
},
{
"id": "mp-781602",
"created_at": "2022-09-04T14:46:15.523134Z",
"structure_string": "Mn8 O13 F3\n1.0\n4.514100 0.039110 -5.016488\n0.032610 5.522713 -0.010646\n4.480775 0.019751 4.985030\nMn O F\n8 13 3\ndirect\n0.374868 0.352765 0.127031 Mn\n0.115511 0.666676 0.377031 Mn\n0.877594 0.171375 0.135034 Mn\n0.374917 0.116605 0.622063 Mn\n0.134252 0.857683 0.879566 Mn\n0.627524 0.853381 0.368416 Mn\n0.625751 0.647546 0.871059 Mn\n0.875678 0.357776 0.627201 Mn\n0.154746 0.115348 0.080072 O\n0.170724 0.616561 0.098713 O\n0.573489 0.611604 0.150974 O\n0.077143 0.615457 0.659416 O\n0.346207 0.884480 0.420445 O\n0.096984 0.104186 0.672087 O\n0.598209 0.113973 0.168958 O\n0.404010 0.883762 0.829236 O\n0.653756 0.102136 0.577428 O\n0.899609 0.895608 0.321149 O\n0.928966 0.393266 0.350821 O\n0.672271 0.608984 0.588512 O\n0.822672 0.387019 0.904163 O\n0.329089 0.380071 0.429100 F\n0.411858 0.368754 0.821184 F\n0.854174 0.894988 0.920341 F\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.709392805740516,
"density_atomic": 0.0966164634554784,
"volume": 248.40486953923107,
"volume_molar": 6.233037874311191,
"formula_full": "Mn8 O13 F3",
"formula_reduced": "Mn8O13F3",
"formula_anonymous": "A3B8C13",
"energy": -190.16060354,
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"updated_at": "2021-11-28T01:37:27.298000Z",
"spacegroup": 1
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{
"id": "mp-561226",
"created_at": "2022-09-04T14:46:15.525191Z",
"structure_string": "B2 Te6 O6 F30\n1.0\n4.698067 -8.137290 0.000000\n4.698067 8.137290 0.000000\n0.000000 0.000000 9.452574\nB Te O F\n2 6 6 30\ndirect\n0.666667 0.333333 0.750000 B\n0.333333 0.666667 0.250000 B\n0.643209 0.998390 0.250000 Te\n0.644819 0.643209 0.750000 Te\n0.998390 0.355181 0.750000 Te\n0.355181 0.356791 0.250000 Te\n0.356791 0.001610 0.750000 Te\n0.001610 0.644819 0.250000 Te\n0.586943 0.163809 0.750000 O\n0.413057 0.836191 0.250000 O\n0.163809 0.576866 0.250000 O\n0.836191 0.423134 0.750000 O\n0.423134 0.586943 0.250000 O\n0.576866 0.413057 0.750000 O\n0.198642 0.309288 0.108265 F\n0.889354 0.198642 0.608265 F\n0.115302 0.513525 0.888091 F\n0.601777 0.115302 0.111909 F\n0.398223 0.884698 0.888091 F\n0.690712 0.889354 0.108265 F\n0.115302 0.513525 0.611909 F\n0.837600 0.701619 0.250000 F\n0.601777 0.115302 0.388091 F\n0.486475 0.601777 0.611909 F\n0.135980 0.837600 0.750000 F\n0.298381 0.135980 0.250000 F\n0.513525 0.398223 0.388091 F\n0.701619 0.864020 0.750000 F\n0.309288 0.110646 0.608265 F\n0.801358 0.690712 0.608265 F\n0.801358 0.690712 0.891735 F\n0.309288 0.110646 0.891735 F\n0.198642 0.309288 0.391735 F\n0.110646 0.801358 0.108265 F\n0.110646 0.801358 0.391735 F\n0.864020 0.162400 0.250000 F\n0.486475 0.601777 0.888091 F\n0.398223 0.884698 0.611909 F\n0.162400 0.298381 0.750000 F\n0.690712 0.889354 0.391735 F\n0.884698 0.486475 0.111909 F\n0.884698 0.486475 0.388091 F\n0.513525 0.398223 0.111909 F\n0.889354 0.198642 0.891735 F\n",
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"elements": [
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"formula_full": "B2 Te6 O6 F30",
"formula_reduced": "BTe3(OF5)3",
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"spacegroup": 176
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{
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