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{
"id": "mp-755913",
"created_at": "2022-09-04T14:40:14.873600Z",
"structure_string": "Li4 Fe1 Sb1 Te2 O12\n1.0\n5.177553 0.000000 0.000000\n0.012783 5.428070 0.000000\n0.007879 0.481666 7.497518\nLi Fe Sb Te O\n4 1 1 2 12\ndirect\n0.003569 0.557091 0.301304 Li\n0.496759 0.076794 0.764712 Li\n0.996156 0.529575 0.752465 Li\n0.503078 0.092057 0.306467 Li\n0.501085 0.516638 0.502394 Fe\n0.999635 0.999567 0.003170 Sb\n0.000401 0.001797 0.500787 Te\n0.500312 0.502248 0.001061 Te\n0.704906 0.812781 0.430627 O\n0.867618 0.982185 0.751300 O\n0.673841 0.178275 0.064499 O\n0.807636 0.297077 0.438056 O\n0.195645 0.306220 0.921099 O\n0.621725 0.475663 0.761480 O\n0.374288 0.486046 0.238685 O\n0.821302 0.672209 0.064461 O\n0.172430 0.686256 0.547926 O\n0.313505 0.806477 0.922287 O\n0.137147 0.986222 0.249593 O\n0.308964 0.177215 0.548823 O\n",
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{
"id": "mp-1293037",
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"structure_string": "Li4 V4 P4 O20\n1.0\n5.385865 -0.704159 0.807873\n-1.520897 7.108360 -0.320650\n1.544148 1.655449 11.280427\nLi V P O\n4 4 4 20\ndirect\n0.988696 0.408814 0.195989 Li\n0.488874 0.908647 0.696374 Li\n0.511110 0.091417 0.303629 Li\n0.011335 0.591236 0.804008 Li\n0.385532 0.341632 0.942806 V\n0.614723 0.658167 0.057111 V\n0.885233 0.841762 0.442905 V\n0.114623 0.158337 0.557145 V\n0.041204 0.994742 0.164065 P\n0.541290 0.494789 0.664103 P\n0.458667 0.505256 0.335884 P\n0.958749 0.005241 0.835961 P\n0.638160 0.385978 0.300888 O\n0.138364 0.886067 0.801169 O\n0.861626 0.113943 0.198843 O\n0.361861 0.614105 0.699127 O\n0.770910 0.011031 0.512112 O\n0.271129 0.510846 0.011976 O\n0.729207 0.488962 0.987934 O\n0.228933 0.989044 0.487938 O\n0.904590 0.799617 0.121041 O\n0.404409 0.299913 0.620948 O\n0.595477 0.700135 0.379042 O\n0.095391 0.200364 0.878994 O\n0.134762 0.939053 0.276805 O\n0.634964 0.438688 0.776715 O\n0.365117 0.561325 0.223219 O\n0.865125 0.060950 0.723244 O\n0.312832 0.121091 0.063870 O\n0.812791 0.621246 0.563922 O\n0.187104 0.378781 0.436053 O\n0.687212 0.878823 0.936178 O\n",
"nsites": 32,
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"elements": [
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"density": 2.7215963213855465,
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"volume": 412.09261766065566,
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"formula_full": "Li4 V4 P4 O20",
"formula_reduced": "LiVPO5",
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"energy": -247.95897178,
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"spacegroup": 2
},
{
"id": "mp-1100720",
"created_at": "2022-09-04T14:40:15.673789Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.910237 0.000000 0.000000\n0.000000 8.352689 0.007654\n0.000000 0.140175 11.879370\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.254696 0.123419 Li\n0.500000 0.745304 0.376581 Li\n0.500000 0.264135 0.630857 Li\n0.000000 0.499335 0.995997 Li\n0.000000 0.000000 0.250000 Li\n0.000000 0.500665 0.504003 Li\n0.500000 0.735865 0.869143 Li\n0.000000 0.000000 0.750000 Li\n0.000000 0.500000 0.750000 Li\n0.000000 0.001105 0.997901 Mn\n0.000000 0.998895 0.502099 Mn\n0.000000 0.500000 0.250000 Co\n0.500000 0.274925 0.868171 Co\n0.500000 0.743964 0.126673 Co\n0.500000 0.256036 0.373327 Co\n0.500000 0.725075 0.631829 Co\n0.500000 0.999071 0.110312 O\n0.500000 0.496015 0.368849 O\n0.500000 0.002683 0.609207 O\n0.000000 0.229392 0.992148 O\n0.000000 0.751903 0.241818 O\n0.000000 0.235140 0.490826 O\n0.500000 0.488417 0.879088 O\n0.000000 0.756574 0.740450 O\n0.500000 0.503985 0.131151 O\n0.500000 0.000929 0.389688 O\n0.500000 0.511583 0.620912 O\n0.000000 0.764860 0.009174 O\n0.000000 0.248097 0.258182 O\n0.000000 0.770608 0.507852 O\n0.500000 0.997317 0.890793 O\n0.000000 0.243426 0.759550 O\n",
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.157620949528429,
"density_atomic": 0.11081705276904279,
"volume": 288.7642217546805,
"volume_molar": 5.434308718307937,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.28549545,
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"updated_at": "2021-11-28T01:34:47.343000Z",
"spacegroup": 10
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{
"id": "mp-1519502",
"created_at": "2022-09-04T14:40:15.684070Z",
"structure_string": "K1 Sm1 Fe4 O12\n1.0\n0.000000 3.843551 3.846666\n0.000000 -3.843551 3.846666\n7.663606 0.000000 0.000000\nK Sm Fe O\n1 1 4 12\ndirect\n0.997801 0.997801 0.500000 K\n0.508196 0.508196 0.000000 Sm\n0.499031 0.001523 0.746041 Fe\n0.499031 0.001523 0.253959 Fe\n0.001523 0.499031 0.253959 Fe\n0.001523 0.499031 0.746041 Fe\n0.740719 0.258757 0.767733 O\n0.258757 0.740719 0.767733 O\n0.258757 0.740719 0.232267 O\n0.740719 0.258757 0.232267 O\n0.735594 0.735594 0.753061 O\n0.264874 0.264874 0.779539 O\n0.264874 0.264874 0.220461 O\n0.735594 0.735594 0.246939 O\n0.512312 0.974563 0.000000 O\n0.493025 0.010707 0.500000 O\n0.974563 0.512312 0.000000 O\n0.010707 0.493025 0.500000 O\n",
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"elements": [
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],
"chemical_system": "Fe-K-O-Sm",
"density": 4.432032335663119,
"density_atomic": 0.07943139937318908,
"volume": 226.61063687712948,
"volume_molar": 7.58156196104067,
"formula_full": "K1 Sm1 Fe4 O12",
"formula_reduced": "KSm(FeO3)4",
"formula_anonymous": "ABC4D12",
"energy": -124.28699103,
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{
"id": "mp-1216523",
"created_at": "2022-09-04T14:40:15.689908Z",
"structure_string": "Y12 Ga4 Fe16 O48\n1.0\n-6.257887 6.257887 6.261067\n6.257887 -6.257887 6.261067\n6.257887 6.257887 -6.261067\nY Ga Fe O\n12 4 16 48\ndirect\n0.375000 0.500199 0.625199 Y\n0.875000 0.749801 0.374801 Y\n0.749585 0.625000 0.624585 Y\n0.000415 0.125000 0.375415 Y\n0.999580 0.499580 0.500000 Y\n0.750420 0.750420 0.000000 Y\n0.875000 0.250415 0.875415 Y\n0.375000 0.999585 0.124585 Y\n0.499801 0.125000 0.874801 Y\n0.250199 0.625000 0.125199 Y\n0.249580 0.249580 0.000000 Y\n0.500420 0.000420 0.500000 Y\n0.375000 0.249815 0.374815 Ga\n0.875000 0.000185 0.625185 Ga\n0.999815 0.625000 0.874815 Ga\n0.750185 0.125000 0.125185 Ga\n0.626124 0.875821 0.750732 Fe\n0.123876 0.374608 0.749697 Fe\n0.624911 0.374179 0.250303 Fe\n0.125089 0.875392 0.249268 Fe\n0.625392 0.375089 0.749268 Fe\n0.124179 0.874911 0.750303 Fe\n0.124608 0.373876 0.249697 Fe\n0.625821 0.876124 0.250732 Fe\n0.250000 0.750000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.875000 0.500107 0.125107 Fe\n0.375000 0.749893 0.874893 Fe\n0.250107 0.125000 0.625107 Fe\n0.499893 0.625000 0.374893 Fe\n0.000000 0.000000 0.000000 Fe\n0.750000 0.250000 0.500000 Fe\n0.532360 0.750204 0.834147 O\n0.217640 0.551787 0.717844 O\n0.833943 0.499796 0.282156 O\n0.916057 0.698213 0.165853 O\n0.657261 0.583999 0.374780 O\n0.540781 0.666001 0.573262 O\n0.209219 0.282481 0.625220 O\n0.092739 0.967519 0.426738 O\n0.948110 0.290814 0.540890 O\n0.749924 0.407221 0.459110 O\n0.801890 0.842779 0.842703 O\n0.000076 0.959186 0.157297 O\n0.719904 0.998638 0.665748 O\n0.030096 0.195844 0.778734 O\n0.417110 0.251362 0.221266 O\n0.332890 0.054156 0.334252 O\n0.596315 0.166760 0.126766 O\n0.710006 0.083240 0.929554 O\n0.039994 0.469548 0.873234 O\n0.153685 0.780452 0.070446 O\n0.300952 0.458346 0.957938 O\n0.500407 0.343014 0.042062 O\n0.449048 0.906986 0.657393 O\n0.249593 0.791654 0.342607 O\n0.448213 0.166057 0.665853 O\n0.249796 0.083943 0.782156 O\n0.301787 0.467640 0.217844 O\n0.500204 0.782360 0.334147 O\n0.032481 0.459219 0.125220 O\n0.717519 0.342739 0.926738 O\n0.333999 0.907261 0.874780 O\n0.416001 0.790781 0.073262 O\n0.157221 0.999924 0.959110 O\n0.040814 0.198110 0.040890 O\n0.709186 0.250076 0.657297 O\n0.592779 0.051890 0.342703 O\n0.804156 0.582890 0.834252 O\n0.001362 0.667110 0.721266 O\n0.945844 0.280096 0.278734 O\n0.748638 0.969904 0.165748 O\n0.219548 0.289994 0.373234 O\n0.530452 0.403685 0.570446 O\n0.916760 0.846315 0.626766 O\n0.833240 0.960006 0.429554 O\n0.093014 0.750407 0.542062 O\n0.208346 0.550952 0.457938 O\n0.541654 0.499593 0.842607 O\n0.656986 0.699048 0.157393 O\n",
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"formula_full": "Y12 Ga4 Fe16 O48",
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{
"id": "mp-1207799",
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"structure_string": "V4 Co4 As4\n1.0\n3.728762 0.000000 0.000000\n0.000000 6.010145 0.000000\n0.000000 0.000000 6.952545\nV Co As\n4 4 4\ndirect\n0.250000 0.527975 0.178757 V\n0.750000 0.472025 0.821243 V\n0.750000 0.972025 0.678757 V\n0.250000 0.027975 0.321243 V\n0.250000 0.641278 0.559665 Co\n0.750000 0.358722 0.440335 Co\n0.750000 0.858722 0.059665 Co\n0.250000 0.141278 0.940335 Co\n0.250000 0.758840 0.877833 As\n0.750000 0.241160 0.122167 As\n0.750000 0.741160 0.377833 As\n0.250000 0.258840 0.622167 As\n",
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"spacegroup": 62
},
{
"id": "mp-752774",
"created_at": "2022-09-04T14:40:15.693845Z",
"structure_string": "Li2 Ni2 P2 O8\n1.0\n-2.802936 4.659436 0.000050\n2.802840 0.000002 5.559035\n2.802935 4.659435 -0.000046\nLi Ni P O\n2 2 2 8\ndirect\n0.812274 0.250000 0.812275 Li\n0.562278 0.750000 0.562278 Li\n0.186977 0.750003 0.186960 Ni\n0.436970 0.250001 0.436974 Ni\n0.121193 0.249999 0.121194 P\n0.871188 0.749999 0.871189 P\n0.779196 0.107901 0.269114 O\n0.876974 0.607883 0.671317 O\n0.269113 0.392099 0.779196 O\n0.671315 0.892117 0.876975 O\n0.289057 0.087422 0.167216 O\n0.754622 0.587433 0.201631 O\n0.167216 0.412577 0.289057 O\n0.201628 0.912565 0.754625 O\n",
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"volume": 145.20432830179834,
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"formula_full": "Li2 Ni2 P2 O8",
"formula_reduced": "LiNiPO4",
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{
"id": "mp-1096489",
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"structure_string": "In1 Cu1 Rh2\n1.0\n-4.955081 5.466592 7.471899\n4.955081 -5.466592 7.471899\n4.955081 5.466592 -7.471899\nIn Cu Rh\n1 1 2\ndirect\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Cu\n0.000000 0.242019 0.242019 Rh\n0.000000 0.757981 0.757981 Rh\n",
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{
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"structure_string": "Sr1 Gd1 Co2 O6\n1.0\n0.000000 3.816194 3.816194\n3.816194 0.000000 3.816194\n3.816194 3.816194 0.000000\nSr Gd Co O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Gd\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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{
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{
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{
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0.229619 Mn\n0.247880 0.110090 0.727858 Mn\n0.251330 0.391449 0.478660 Mn\n0.251591 0.389837 0.978433 Mn\n0.747299 0.609422 0.021194 Mn\n0.747714 0.609200 0.521494 Mn\n0.752691 0.890538 0.271762 Mn\n0.752168 0.890975 0.770579 Mn\n0.749311 0.101381 0.481107 Mn\n0.748844 0.100377 0.981123 Mn\n0.751009 0.399205 0.231451 Mn\n0.751473 0.399313 0.730489 Mn\n0.247419 0.606851 0.266260 V\n0.252773 0.892608 0.015951 V\n0.035409 0.492996 0.125155 P\n0.038325 0.496139 0.626859 P\n0.104350 0.854284 0.193335 P\n0.102510 0.861339 0.692008 P\n0.102526 0.151690 0.048327 P\n0.099761 0.157060 0.548650 P\n0.396976 0.347516 0.298577 P\n0.401101 0.344049 0.798449 P\n0.394915 0.644538 0.942341 P\n0.396833 0.640236 0.443001 P\n0.462834 0.004863 0.377459 P\n0.465082 0.005907 0.875028 P\n0.539357 0.996814 0.124353 P\n0.537873 0.996362 0.622659 P\n0.603065 0.361002 0.057929 P\n0.603121 0.360719 0.557902 P\n0.604933 0.657901 0.200325 P\n0.598951 0.656911 0.701187 P\n0.900090 0.843180 0.451611 P\n0.895801 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}
]
}