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{
"id": "mp-20242",
"created_at": "2022-09-04T14:40:26.127744Z",
"structure_string": "Rb2 Mn2 As2\n1.0\n4.485616 0.000000 0.000000\n0.000000 4.485616 0.000000\n0.000000 0.000000 8.399636\nRb Mn As\n2 2 2\ndirect\n0.000000 0.500000 0.653865 Rb\n0.500000 0.000000 0.346135 Rb\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.163440 As\n0.500000 0.000000 0.836560 As\n",
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{
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"structure_string": "Tb2 Nb2 O8\n1.0\n-3.683398 3.683398 3.359788\n3.683398 -3.683398 3.359788\n3.683398 3.683398 -3.359788\nTb Nb O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.750000 0.500000 Tb\n0.500000 0.500000 0.000000 Nb\n0.750000 0.250000 0.500000 Nb\n0.316617 0.507927 0.191309 O\n0.874692 0.683383 0.191309 O\n0.375308 0.066617 0.308691 O\n0.492073 0.683383 0.808691 O\n0.316617 0.125308 0.808691 O\n0.933383 0.242073 0.308691 O\n0.933383 0.624692 0.691309 O\n0.757927 0.066617 0.691309 O\n",
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{
"id": "mp-1046084",
"created_at": "2022-09-04T14:40:26.122062Z",
"structure_string": "Mg4 Ni4 O8\n1.0\n2.892172 -0.312002 0.658421\n0.758467 7.970743 0.304203\n-0.213928 -0.169775 8.320930\nMg Ni O\n4 4 8\ndirect\n0.380682 0.072320 0.278666 Mg\n0.617315 0.907628 0.749683 Mg\n0.145885 0.722342 0.134124 Mg\n0.850064 0.257462 0.894084 Mg\n0.461682 0.243265 0.591529 Ni\n0.082203 0.391051 0.231441 Ni\n0.912825 0.588790 0.796770 Ni\n0.533730 0.737032 0.436619 Ni\n0.961998 0.737990 0.593580 O\n0.409870 0.395773 0.786979 O\n0.585852 0.584179 0.241302 O\n0.033219 0.241564 0.434511 O\n0.115326 0.070342 0.757745 O\n0.637772 0.255240 0.126629 O\n0.882768 0.909580 0.270511 O\n0.357082 0.724781 0.901444 O\n",
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"density": 3.917132005711387,
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"volume": 194.9970977451743,
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"formula_full": "Mg4 Ni4 O8",
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"formula_anonymous": "ABC2",
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"spacegroup": 2
},
{
"id": "mp-766557",
"created_at": "2022-09-04T14:40:26.121800Z",
"structure_string": "Mn10 O5 F15\n1.0\n4.854532 0.000000 0.000000\n0.320677 5.811846 0.000000\n0.697273 2.806235 13.327635\nMn O F\n10 5 15\ndirect\n0.492155 0.503024 0.002834 Mn\n0.497989 0.701492 0.400045 Mn\n0.494446 0.300882 0.602584 Mn\n0.501106 0.099840 0.199753 Mn\n0.530708 0.884844 0.792036 Mn\n0.998188 0.599895 0.200677 Mn\n0.998346 0.201714 0.400403 Mn\n0.980276 0.409733 0.804985 Mn\n0.005028 0.797514 0.597720 Mn\n0.006795 0.998075 0.998813 Mn\n0.692780 0.788044 0.262475 O\n0.689368 0.582953 0.865301 O\n0.704083 0.980010 0.658776 O\n0.305027 0.410891 0.139216 O\n0.301836 0.618479 0.537184 O\n0.801020 0.089597 0.861313 F\n0.801459 0.283709 0.259976 F\n0.806150 0.482063 0.660743 F\n0.802698 0.679946 0.060536 F\n0.803389 0.879534 0.461423 F\n0.695966 0.179381 0.059922 F\n0.689919 0.383387 0.460209 F\n0.307133 0.020177 0.339754 F\n0.314321 0.828931 0.929906 F\n0.297432 0.209204 0.747040 F\n0.197846 0.114853 0.540142 F\n0.197134 0.520753 0.338654 F\n0.199380 0.914179 0.139430 F\n0.200984 0.322372 0.939802 F\n0.187036 0.714525 0.738354 F\n",
"nsites": 30,
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"elements": [
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],
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"density": 4.037835961526484,
"density_atomic": 0.07978232681679641,
"volume": 376.02312688734673,
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"formula_full": "Mn10 O5 F15",
"formula_reduced": "Mn2OF3",
"formula_anonymous": "AB2C3",
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"spacegroup": 1
},
{
"id": "mp-758841",
"created_at": "2022-09-04T14:40:26.121780Z",
"structure_string": "Li8 Cu16 F56\n1.0\n7.059211 0.000000 0.000000\n0.000000 10.570493 0.000000\n0.000000 0.000000 14.352543\nLi Cu F\n8 16 56\ndirect\n0.905888 0.076009 0.489660 Li\n0.034058 0.113698 0.998921 Li\n0.534058 0.386302 0.498921 Li\n0.405888 0.423991 0.989660 Li\n0.905888 0.576009 0.010340 Li\n0.034058 0.613698 0.501079 Li\n0.534058 0.886302 0.001079 Li\n0.405888 0.923991 0.510340 Li\n0.023026 0.033135 0.682942 Cu\n0.561236 0.181235 0.013233 Cu\n0.704987 0.227475 0.821351 Cu\n0.709626 0.235090 0.334109 Cu\n0.209626 0.264910 0.834109 Cu\n0.204987 0.272525 0.321351 Cu\n0.061236 0.318765 0.513233 Cu\n0.523026 0.466865 0.182942 Cu\n0.023026 0.533135 0.817058 Cu\n0.561236 0.681235 0.486767 Cu\n0.704987 0.727475 0.678649 Cu\n0.709626 0.735090 0.165891 Cu\n0.209626 0.764910 0.665891 Cu\n0.204987 0.772525 0.178649 Cu\n0.061236 0.818765 0.986767 Cu\n0.523026 0.966865 0.317058 Cu\n0.375316 0.030254 0.410872 F\n0.483642 0.035147 0.069943 F\n0.738701 0.063019 0.389287 F\n0.625135 0.088518 0.902161 F\n0.184076 0.106245 0.770713 F\n0.795517 0.103332 0.738180 F\n0.593237 0.129097 0.244841 F\n0.251357 0.144577 0.240226 F\n0.810410 0.173222 0.058873 F\n0.107715 0.175508 0.432274 F\n0.001274 0.188784 0.600977 F\n0.287087 0.196820 0.958360 F\n0.956604 0.226236 0.884863 F\n0.950471 0.240333 0.272733 F\n0.450471 0.259667 0.772733 F\n0.456604 0.273764 0.384863 F\n0.787087 0.303180 0.458360 F\n0.501274 0.311216 0.100977 F\n0.607715 0.324492 0.932274 F\n0.310410 0.326778 0.558873 F\n0.751357 0.355423 0.740226 F\n0.093237 0.370903 0.744841 F\n0.295517 0.396668 0.238180 F\n0.684076 0.393755 0.270713 F\n0.125135 0.411482 0.402161 F\n0.238701 0.436981 0.889287 F\n0.983642 0.464853 0.569943 F\n0.875316 0.469746 0.910872 F\n0.375316 0.530254 0.089128 F\n0.483642 0.535147 0.430057 F\n0.738701 0.563019 0.110713 F\n0.625135 0.588518 0.597839 F\n0.184076 0.606245 0.729287 F\n0.795517 0.603332 0.761820 F\n0.593237 0.629097 0.255159 F\n0.251357 0.644577 0.259774 F\n0.810410 0.673222 0.441127 F\n0.107715 0.675508 0.067726 F\n0.001274 0.688784 0.899023 F\n0.287087 0.696820 0.541640 F\n0.956604 0.726236 0.615137 F\n0.950471 0.740333 0.227267 F\n0.450471 0.759667 0.727267 F\n0.456604 0.773764 0.115137 F\n0.787087 0.803180 0.041640 F\n0.501274 0.811216 0.399023 F\n0.607715 0.824492 0.567726 F\n0.310410 0.826778 0.941127 F\n0.751357 0.855423 0.759774 F\n0.093237 0.870903 0.755159 F\n0.295517 0.896668 0.261820 F\n0.684076 0.893755 0.229287 F\n0.125135 0.911482 0.097839 F\n0.238701 0.936981 0.610713 F\n0.983642 0.964853 0.930057 F\n0.875316 0.969746 0.589128 F\n",
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"elements": [
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],
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"density": 3.312116294485546,
"density_atomic": 0.07469812903866425,
"volume": 1070.9772925984728,
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"formula_full": "Li8 Cu16 F56",
"formula_reduced": "LiCu2F7",
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{
"id": "mp-1212333",
"created_at": "2022-09-04T14:40:26.115435Z",
"structure_string": "Ho4 Mg2 Ti2 O12\n1.0\n5.631166 0.000000 0.000000\n0.000000 5.318657 0.000000\n0.000000 5.239893 7.711945\nHo Mg Ti O\n4 2 2 12\ndirect\n0.065205 0.726369 0.754671 Ho\n0.934795 0.273631 0.245329 Ho\n0.565205 0.273631 0.745329 Ho\n0.434795 0.726369 0.254671 Ho\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.450745 0.875867 0.742281 O\n0.549255 0.124133 0.257719 O\n0.950745 0.124133 0.757719 O\n0.049255 0.875867 0.242281 O\n0.794407 0.747655 0.566703 O\n0.205593 0.252345 0.433297 O\n0.294407 0.252345 0.933297 O\n0.705593 0.747655 0.066703 O\n0.311918 0.644840 0.554102 O\n0.688082 0.355160 0.445898 O\n0.811918 0.355160 0.945898 O\n0.188082 0.644840 0.054102 O\n",
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"formula_full": "Ho4 Mg2 Ti2 O12",
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{
"id": "mp-766136",
"created_at": "2022-09-04T14:40:26.114374Z",
"structure_string": "Li4 Fe4 P8 O28\n1.0\n5.161332 0.000000 0.000000\n0.000000 8.143295 0.000000\n0.000000 4.679357 12.841388\nLi Fe P O\n4 4 8 28\ndirect\n0.507194 0.428809 0.825410 Li\n0.922971 0.975200 0.164041 Li\n0.077029 0.975200 0.664041 Li\n0.492806 0.428809 0.325410 Li\n0.014805 0.728766 0.366610 Fe\n0.985195 0.728766 0.866610 Fe\n0.506562 0.269163 0.144547 Fe\n0.493438 0.269163 0.644547 Fe\n0.457381 0.820876 0.200258 P\n0.014386 0.300635 0.981042 P\n0.520890 0.696452 0.519990 P\n0.542619 0.820876 0.700258 P\n0.984846 0.177797 0.303756 P\n0.985614 0.300635 0.481042 P\n0.479110 0.696452 0.019990 P\n0.015154 0.177797 0.803756 P\n0.973090 0.155655 0.924927 O\n0.272539 0.275707 0.771385 O\n0.781235 0.280531 0.743560 O\n0.443025 0.519736 0.596949 O\n0.304891 0.306944 0.003524 O\n0.805151 0.702216 0.486998 O\n0.901297 0.470700 0.904646 O\n0.340029 0.768784 0.427130 O\n0.499946 0.010580 0.191813 O\n0.346494 0.694551 0.771301 O\n0.967650 0.992017 0.301752 O\n0.826931 0.763600 0.723642 O\n0.491019 0.834180 0.580749 O\n0.856166 0.222444 0.080997 O\n0.659971 0.768784 0.927130 O\n0.026910 0.155655 0.424927 O\n0.727461 0.275707 0.271385 O\n0.500054 0.010580 0.691813 O\n0.218765 0.280531 0.243560 O\n0.032350 0.992017 0.801752 O\n0.143834 0.222444 0.580997 O\n0.556975 0.519736 0.096949 O\n0.695109 0.306944 0.503524 O\n0.194849 0.702216 0.986998 O\n0.098703 0.470700 0.404646 O\n0.653506 0.694551 0.271301 O\n0.173069 0.763600 0.223642 O\n0.508981 0.834180 0.080749 O\n",
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"formula_full": "Li4 Fe4 P8 O28",
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{
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"structure_string": "Ho2 O2\n1.0\n1.985196 -3.438460 0.000000\n1.985196 3.438460 0.000000\n0.000000 0.000000 4.820943\nHo O\n2 2\ndirect\n0.666667 0.333333 0.250000 Ho\n0.333333 0.666667 0.750000 Ho\n0.666667 0.333333 0.750000 O\n0.333333 0.666667 0.250000 O\n",
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{
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"structure_string": "Sc1 Ga1 Ag2\n1.0\n-5.438354 5.829038 7.598236\n5.438354 -5.829038 7.598236\n5.438354 5.829038 -7.598236\nSc Ga Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Ga\n0.000000 0.259169 0.259169 Ag\n0.000000 0.740831 0.740831 Ag\n",
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{
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"elements": [
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],
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"formula_reduced": "ZnAgAsO5",
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"updated_at": "2021-11-28T01:34:56.116000Z",
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{
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"density": 13.62825159334175,
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"formula_full": "Pa1 O1",
"formula_reduced": "PaO",
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"updated_at": "2021-11-28T01:35:02.170000Z",
"spacegroup": 225
},
{
"id": "mp-11965",
"created_at": "2022-09-04T14:40:26.099853Z",
"structure_string": "Ce4 Cd2 Pd4\n1.0\n7.829228 0.000000 0.000000\n0.000000 7.829228 0.000000\n0.000000 0.000000 3.833300\nCe Cd Pd\n4 2 4\ndirect\n0.327621 0.827621 0.500000 Ce\n0.827621 0.672379 0.500000 Ce\n0.172379 0.327621 0.500000 Ce\n0.672379 0.172379 0.500000 Ce\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.369688 0.130312 0.000000 Pd\n0.869688 0.369688 0.000000 Pd\n0.130312 0.630312 0.000000 Pd\n0.630312 0.869688 0.000000 Pd\n",
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"density": 8.557962060422595,
"density_atomic": 0.04255879369397213,
"volume": 234.96906589756944,
"volume_molar": 14.15016789080879,
"formula_full": "Ce4 Cd2 Pd4",
"formula_reduced": "Ce2CdPd2",
"formula_anonymous": "AB2C2",
"energy": -52.89801656,
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"updated_at": "2021-11-28T01:34:57.655000Z",
"spacegroup": 127
}
]
}