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{
"id": "mp-755740",
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"structure_string": "Tb4 Ho4 O12\n1.0\n5.691931 0.000000 0.000000\n0.000000 5.952072 0.000000\n0.000000 0.000000 8.435282\nTb Ho O\n4 4 12\ndirect\n0.016950 0.948324 0.750000 Tb\n0.483050 0.448324 0.750000 Tb\n0.516950 0.551676 0.250000 Tb\n0.983050 0.051676 0.250000 Tb\n0.000000 0.500000 0.000000 Ho\n0.000000 0.500000 0.500000 Ho\n0.500000 0.000000 0.000000 Ho\n0.500000 0.000000 0.500000 Ho\n0.148043 0.420487 0.250000 O\n0.181693 0.185195 0.577996 O\n0.181693 0.185195 0.922004 O\n0.318307 0.685195 0.922004 O\n0.318307 0.685195 0.577996 O\n0.351957 0.920487 0.250000 O\n0.648043 0.079513 0.750000 O\n0.681693 0.314805 0.077996 O\n0.681693 0.314805 0.422004 O\n0.818307 0.814805 0.077996 O\n0.818307 0.814805 0.422004 O\n0.851957 0.579513 0.750000 O\n",
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{
"id": "mp-1389152",
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"structure_string": "Cr4 O8\n1.0\n5.753408 -0.005557 0.241876\n2.871892 4.985376 0.241876\n3.072591 1.773962 5.017520\nCr O\n4 8\ndirect\n0.006427 0.006427 0.993573 Cr\n0.243573 0.243573 0.256427 Cr\n0.625000 0.625000 0.125000 Cr\n0.625000 0.625000 0.625000 Cr\n0.371551 0.371551 0.352827 O\n0.392903 0.856765 0.375166 O\n0.371551 0.371551 0.904072 O\n0.856765 0.392903 0.375166 O\n0.393235 0.857097 0.874834 O\n0.857097 0.393235 0.874834 O\n0.878449 0.878449 0.345928 O\n0.878449 0.878449 0.897173 O\n",
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"formula_full": "Cr4 O8",
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"updated_at": "2021-11-28T01:34:29.329000Z",
"spacegroup": 74
},
{
"id": "mp-1218264",
"created_at": "2022-09-04T14:39:39.749744Z",
"structure_string": "Sr2 Pr4 Mn6 O18\n1.0\n2.800883 4.811458 0.000000\n-2.800883 4.811458 0.000000\n0.000000 0.083514 13.445669\nSr Pr Mn O\n2 4 6 18\ndirect\n0.506798 0.493202 0.750000 Sr\n0.493202 0.506798 0.250000 Sr\n0.171987 0.160419 0.416000 Pr\n0.839581 0.828013 0.084000 Pr\n0.828013 0.839581 0.584000 Pr\n0.160419 0.171987 0.916000 Pr\n0.164625 0.169128 0.167114 Mn\n0.835375 0.830872 0.832886 Mn\n0.500000 0.500000 0.500000 Mn\n0.830872 0.835375 0.332886 Mn\n0.500000 0.500000 0.000000 Mn\n0.169128 0.164625 0.667114 Mn\n0.147092 0.616431 0.927989 O\n0.825366 0.278814 0.586715 O\n0.476939 0.977517 0.259486 O\n0.022483 0.523061 0.240514 O\n0.721186 0.174634 0.913285 O\n0.383569 0.852908 0.572011 O\n0.174634 0.721186 0.413285 O\n0.852908 0.383569 0.072011 O\n0.523061 0.022483 0.740514 O\n0.278814 0.825366 0.086715 O\n0.977517 0.476939 0.759486 O\n0.616431 0.147092 0.427989 O\n0.592853 0.744211 0.919772 O\n0.255789 0.407147 0.580228 O\n0.942044 0.057956 0.250000 O\n0.407147 0.255789 0.080228 O\n0.057956 0.942044 0.750000 O\n0.744211 0.592853 0.419772 O\n",
"nsites": 30,
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"elements": [
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],
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"volume": 362.39656970002994,
"volume_molar": 7.274677178915772,
"formula_full": "Sr2 Pr4 Mn6 O18",
"formula_reduced": "SrPr2Mn3O9",
"formula_anonymous": "AB2C3D9",
"energy": -250.73028886,
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{
"id": "mp-757811",
"created_at": "2022-09-04T14:39:39.791348Z",
"structure_string": "Li6 V6 P8 O32\n1.0\n11.287402 0.000000 0.000000\n0.000000 6.188605 0.000000\n0.000000 1.641217 8.567821\nLi V P O\n6 6 8 32\ndirect\n0.610026 0.650259 0.564803 Li\n0.889227 0.161152 0.571905 Li\n0.193029 0.091171 0.846725 Li\n0.693029 0.908829 0.153275 Li\n0.110026 0.349741 0.435197 Li\n0.389227 0.838848 0.428095 Li\n0.909811 0.597523 0.763204 V\n0.588824 0.079242 0.774577 V\n0.310171 0.613548 0.836639 V\n0.810171 0.386452 0.163361 V\n0.409811 0.402477 0.236796 V\n0.088824 0.920758 0.225423 V\n0.367301 0.365003 0.602451 P\n0.131132 0.868443 0.585253 P\n0.591805 0.543044 0.898679 P\n0.909541 0.065069 0.911405 P\n0.091805 0.456956 0.101321 P\n0.409541 0.934931 0.088595 P\n0.867301 0.634997 0.397549 P\n0.631132 0.131557 0.414747 P\n0.430405 0.586660 0.605446 O\n0.813632 0.649458 0.559413 O\n0.062417 0.080952 0.579778 O\n0.688432 0.152467 0.572654 O\n0.053799 0.660217 0.647918 O\n0.267093 0.363097 0.726503 O\n0.446635 0.160987 0.657017 O\n0.628437 0.371827 0.800270 O\n0.910573 0.276207 0.779424 O\n0.234266 0.864195 0.705599 O\n0.866535 0.877910 0.825247 O\n0.603529 0.763599 0.781953 O\n0.180960 0.464117 0.968568 O\n0.462089 0.510046 0.965593 O\n0.316564 0.895036 0.967893 O\n0.962089 0.489954 0.034407 O\n0.033769 0.011452 0.984761 O\n0.680960 0.535883 0.031432 O\n0.533769 0.988548 0.015239 O\n0.816564 0.104964 0.032107 O\n0.410573 0.723793 0.220576 O\n0.128437 0.628173 0.199730 O\n0.767093 0.636903 0.273497 O\n0.103529 0.236401 0.218047 O\n0.366535 0.122090 0.174753 O\n0.553799 0.339783 0.352082 O\n0.734266 0.135805 0.294401 O\n0.946635 0.839013 0.342983 O\n0.313632 0.350542 0.440587 O\n0.930405 0.413340 0.394554 O\n0.188432 0.847533 0.427346 O\n0.562417 0.919048 0.420222 O\n",
"nsites": 52,
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"elements": [
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],
"chemical_system": "Li-O-P-V",
"density": 3.0716054431818893,
"density_atomic": 0.08688527949285027,
"volume": 598.490334651902,
"volume_molar": 6.931140459179346,
"formula_full": "Li6 V6 P8 O32",
"formula_reduced": "Li3V3(PO4)4",
"formula_anonymous": "A3B3C4D16",
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"spacegroup": 4
},
{
"id": "mp-1186509",
"created_at": "2022-09-04T14:39:39.801014Z",
"structure_string": "Pm2 Ga1 Ru1\n1.0\n0.000000 3.586219 3.586219\n3.586219 0.000000 3.586219\n3.586219 3.586219 0.000000\nPm Ga Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ru\n",
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"elements": [
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],
"chemical_system": "Ga-Pm-Ru",
"density": 8.29496491398239,
"density_atomic": 0.04336302533113662,
"volume": 92.24448639029387,
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"formula_full": "Pm2 Ga1 Ru1",
"formula_reduced": "Pm2GaRu",
"formula_anonymous": "ABC2",
"energy": -23.12892883,
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"spacegroup": 225
},
{
"id": "mp-1225919",
"created_at": "2022-09-04T14:39:45.806175Z",
"structure_string": "Eu2 In3 Ni1\n1.0\n-0.000133 -0.000229 -3.848872\n-2.413316 -4.179995 -0.000331\n-7.407732 4.276895 -0.000001\nEu In Ni\n2 3 1\ndirect\n0.000000 0.999953 0.022282 Eu\n0.000000 0.499987 0.484688 Eu\n0.500000 0.500004 0.835642 In\n0.500000 0.499949 0.184244 In\n0.500000 0.999969 0.644476 In\n0.500000 0.999939 0.328668 Ni\n",
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],
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"density": 7.38891797852065,
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"volume": 158.90368903064964,
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"formula_full": "Eu2 In3 Ni1",
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"spacegroup": 25
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{
"id": "mp-849549",
"created_at": "2022-09-04T14:39:39.803250Z",
"structure_string": "Mn12 O5 F19\n1.0\n4.891315 0.000000 0.000000\n0.231866 5.845579 0.000000\n0.059389 0.060795 15.947734\nMn O F\n12 5 19\ndirect\n0.985448 0.854892 0.418352 Mn\n0.020524 0.189268 0.242290 Mn\n0.012292 0.825387 0.079652 Mn\n0.985333 0.850138 0.752375 Mn\n0.972557 0.164913 0.581920 Mn\n0.986690 0.167799 0.909729 Mn\n0.504844 0.646787 0.585882 Mn\n0.488575 0.655838 0.922793 Mn\n0.493167 0.655006 0.249788 Mn\n0.471234 0.353658 0.086123 Mn\n0.510079 0.321208 0.421235 Mn\n0.530623 0.328076 0.745823 Mn\n0.782823 0.113757 0.478964 O\n0.779096 0.119763 0.801292 O\n0.715805 0.372933 0.639900 O\n0.279701 0.601460 0.028377 O\n0.292027 0.403117 0.191655 O\n0.764255 0.890675 0.301972 F\n0.767348 0.871326 0.642298 F\n0.772028 0.884654 0.970168 F\n0.756265 0.119565 0.132716 F\n0.751598 0.617235 0.143315 F\n0.740620 0.390843 0.310187 F\n0.728627 0.613729 0.471251 F\n0.731974 0.616461 0.814886 F\n0.718086 0.375748 0.980677 F\n0.264447 0.609722 0.365300 F\n0.259648 0.396462 0.527028 F\n0.294501 0.373148 0.852932 F\n0.271432 0.608801 0.702768 F\n0.232768 0.901893 0.191922 F\n0.230263 0.895456 0.533475 F\n0.236684 0.104917 0.358786 F\n0.222639 0.106177 0.020899 F\n0.230339 0.881205 0.858600 F\n0.215660 0.117990 0.684669 F\n",
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"volume": 455.9866727701944,
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"formula_full": "Mn12 O5 F19",
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},
{
"id": "mp-863294",
"created_at": "2022-09-04T14:39:39.850119Z",
"structure_string": "Rb4 V4 Ga4 P8 O40\n1.0\n8.172346 0.000000 0.000000\n0.000000 7.964495 0.000000\n0.000000 3.748833 13.707942\nRb V Ga P O\n4 4 4 8 40\ndirect\n0.036861 0.680154 0.206750 Rb\n0.536861 0.319846 0.293250 Rb\n0.963139 0.319846 0.793250 Rb\n0.463139 0.680154 0.706750 Rb\n0.050251 0.198415 0.132329 V\n0.550251 0.801585 0.367671 V\n0.949749 0.801585 0.867671 V\n0.449749 0.198415 0.632329 V\n0.961445 0.279871 0.473966 Ga\n0.461445 0.720129 0.026034 Ga\n0.038555 0.720129 0.526034 Ga\n0.538555 0.279871 0.973966 Ga\n0.900196 0.995886 0.350668 P\n0.400196 0.004114 0.149332 P\n0.099804 0.004114 0.649332 P\n0.599804 0.995886 0.850668 P\n0.220697 0.504179 0.959196 P\n0.720697 0.495821 0.540804 P\n0.779303 0.495821 0.040804 P\n0.279303 0.504179 0.459196 P\n0.932567 0.038018 0.240225 O\n0.432567 0.961982 0.259775 O\n0.067433 0.961982 0.759775 O\n0.567433 0.038018 0.740225 O\n0.116823 0.340116 0.005313 O\n0.616823 0.659884 0.494687 O\n0.883177 0.659884 0.994687 O\n0.383177 0.340116 0.505313 O\n0.905109 0.068858 0.069532 O\n0.405109 0.931142 0.430468 O\n0.094891 0.931142 0.930468 O\n0.594891 0.068858 0.569532 O\n0.214752 0.017519 0.127716 O\n0.714752 0.982481 0.372284 O\n0.785248 0.982481 0.872284 O\n0.285248 0.017519 0.627716 O\n0.871124 0.381421 0.128887 O\n0.371124 0.618579 0.371113 O\n0.128876 0.618579 0.871113 O\n0.628876 0.381421 0.628887 O\n0.974062 0.138453 0.392732 O\n0.474062 0.861547 0.107268 O\n0.025938 0.861547 0.607268 O\n0.525938 0.138453 0.892732 O\n0.988098 0.819727 0.397036 O\n0.488098 0.180273 0.102964 O\n0.011902 0.180273 0.602964 O\n0.511902 0.819727 0.897036 O\n0.383901 0.449754 0.918604 O\n0.883901 0.550246 0.581396 O\n0.616099 0.550246 0.081396 O\n0.116099 0.449754 0.418604 O\n0.166024 0.285214 0.203182 O\n0.666024 0.714786 0.296818 O\n0.833976 0.714786 0.796818 O\n0.333976 0.285214 0.703182 O\n0.263633 0.601913 0.038199 O\n0.763633 0.398087 0.461801 O\n0.736367 0.398087 0.961801 O\n0.236367 0.601913 0.538199 O\n",
"nsites": 60,
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"formula_full": "Rb4 V4 Ga4 P8 O40",
"formula_reduced": "RbVGa(PO5)2",
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},
{
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