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{
"id": "mp-1218264",
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"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",
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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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],
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"density": 3.0716054431818893,
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"volume": 598.490334651902,
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"formula_full": "Li6 V6 P8 O32",
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"updated_at": "2021-11-28T01:34:40.653000Z",
"spacegroup": 4
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{
"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",
"nsites": 4,
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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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"updated_at": "2021-11-28T01:34:26.801000Z",
"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",
"nsites": 6,
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"elements": [
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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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"energy": -36.56817063,
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"updated_at": "2021-11-28T01:34:30.020000Z",
"spacegroup": 25
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{
"id": "mp-554913",
"created_at": "2022-09-04T14:39:40.007197Z",
"structure_string": "Cr6 Ag16 I4 O24\n1.0\n4.774140 -8.269054 0.000000\n4.774140 8.269054 0.000000\n0.000000 0.000000 10.431475\nCr Ag I O\n6 16 4 24\ndirect\n0.716243 0.720227 0.250000 Cr\n0.283757 0.279773 0.750000 Cr\n0.279773 0.996016 0.250000 Cr\n0.720227 0.003984 0.750000 Cr\n0.996016 0.716243 0.750000 Cr\n0.003984 0.283757 0.250000 Cr\n0.000074 0.371769 0.574528 Ag\n0.371769 0.371695 0.425472 Ag\n0.371695 0.999926 0.925472 Ag\n0.999926 0.628231 0.425472 Ag\n0.628231 0.628305 0.925472 Ag\n0.999926 0.628231 0.074528 Ag\n0.628305 0.000074 0.425472 Ag\n0.666667 0.333333 0.750000 Ag\n0.371769 0.371695 0.074528 Ag\n0.628231 0.628305 0.574528 Ag\n0.628305 0.000074 0.074528 Ag\n0.000000 0.000000 0.500000 Ag\n0.371695 0.999926 0.574528 Ag\n0.000000 0.000000 0.000000 Ag\n0.000074 0.371769 0.925472 Ag\n0.333333 0.666667 0.250000 Ag\n0.333333 0.666667 0.520830 I\n0.666667 0.333333 0.479170 I\n0.666667 0.333333 0.020830 I\n0.333333 0.666667 0.979170 I\n0.351044 0.193820 0.250000 O\n0.170058 0.915702 0.384754 O\n0.434507 0.957404 0.250000 O\n0.042596 0.477103 0.250000 O\n0.084298 0.254356 0.115246 O\n0.745644 0.829942 0.384754 O\n0.648956 0.806180 0.750000 O\n0.084298 0.254356 0.384754 O\n0.915702 0.745644 0.615246 O\n0.829942 0.084298 0.884754 O\n0.254356 0.170058 0.884754 O\n0.193820 0.842776 0.750000 O\n0.842776 0.648956 0.250000 O\n0.565493 0.042596 0.750000 O\n0.915702 0.745644 0.884754 O\n0.254356 0.170058 0.615246 O\n0.170058 0.915702 0.115246 O\n0.829942 0.084298 0.615246 O\n0.522897 0.565493 0.250000 O\n0.157224 0.351044 0.750000 O\n0.806180 0.157224 0.250000 O\n0.477103 0.434507 0.750000 O\n0.957404 0.522897 0.750000 O\n0.745644 0.829942 0.115246 O\n",
"nsites": 50,
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"elements": [
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"I",
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],
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"density": 5.906247559732789,
"density_atomic": 0.06070763421242518,
"volume": 823.6196427131792,
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"formula_full": "Cr6 Ag16 I4 O24",
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"energy": -278.77356106,
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"spacegroup": 176
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{
"id": "mp-1218062",
"created_at": "2022-09-04T14:39:40.019257Z",
"structure_string": "Ta3 W1 S8\n1.0\n-1.654145 2.870024 13.025076\n1.654145 -2.870024 13.025076\n1.654145 2.870024 -13.025076\nTa W S\n3 1 8\ndirect\n0.004214 0.000000 0.004214 Ta\n0.749303 0.750020 0.999282 Ta\n0.249262 0.249980 0.999282 Ta\n0.497507 0.500000 0.997507 W\n0.231053 0.559844 0.671209 S\n0.720969 0.058728 0.662241 S\n0.523407 0.189502 0.333906 S\n0.023201 0.689483 0.333717 S\n0.644234 0.310517 0.333717 S\n0.144404 0.810498 0.333906 S\n0.111365 0.440156 0.671209 S\n0.603514 0.941272 0.662241 S\n",
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"volume": 247.34285097840626,
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"formula_full": "Ta3 W1 S8",
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{
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"created_at": "2022-09-04T14:39:40.024300Z",
"structure_string": "Li2 Zn2 O4\n1.0\n-2.095553 2.095553 4.285954\n2.095553 -2.095553 4.285954\n2.095553 2.095553 -4.285954\nLi Zn O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Li\n0.500000 0.500000 0.000000 Zn\n0.250000 0.750000 0.500000 Zn\n0.482532 0.982532 0.500000 O\n0.267468 0.267468 0.000000 O\n0.732532 0.732532 0.000000 O\n0.017468 0.517468 0.500000 O\n",
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"formula_full": "Li2 Zn2 O4",
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{
"id": "mp-1176498",
"created_at": "2022-09-04T14:39:40.084379Z",
"structure_string": "Mg2 Fe4 O10\n1.0\n2.599166 4.940565 0.000000\n-2.599166 4.940565 0.000000\n0.000000 2.550756 6.714401\nMg Fe O\n2 4 10\ndirect\n0.003455 0.996999 0.501978 Mg\n0.996999 0.003455 0.001978 Mg\n0.627385 0.621605 0.286586 Fe\n0.621605 0.627385 0.786586 Fe\n0.370757 0.368656 0.212892 Fe\n0.368656 0.370757 0.712892 Fe\n0.431856 0.735046 0.056550 O\n0.735046 0.431856 0.556550 O\n0.374323 0.013458 0.331091 O\n0.966450 0.635385 0.166957 O\n0.013458 0.374323 0.831091 O\n0.635385 0.966450 0.666957 O\n0.273202 0.570790 0.437350 O\n0.786591 0.218577 0.252653 O\n0.570790 0.273202 0.937350 O\n0.218577 0.786591 0.752653 O\n",
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"formula_full": "Mg2 Fe4 O10",
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{
"id": "mp-734042",
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"structure_string": "Mg2 H24 N4 O24\n1.0\n12.695111 0.000000 0.000000\n0.000000 6.239859 0.000000\n0.000000 0.442816 6.587012\nMg H N O\n2 24 4 24\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.714153 0.927790 0.509925 H\n0.214153 0.072210 0.990075 H\n0.285847 0.072210 0.490075 H\n0.785847 0.927790 0.009925 H\n0.690893 0.181494 0.482446 H\n0.190893 0.818506 0.017554 H\n0.309107 0.818506 0.517554 H\n0.809107 0.181494 0.982446 H\n0.484318 0.633145 0.765372 H\n0.984318 0.366855 0.734628 H\n0.515682 0.366855 0.234628 H\n0.015682 0.633145 0.265372 H\n0.579464 0.599704 0.612606 H\n0.079464 0.400296 0.887394 H\n0.420536 0.400296 0.387394 H\n0.920536 0.599704 0.112606 H\n0.563178 0.806177 0.159365 H\n0.063178 0.193823 0.340635 H\n0.436822 0.193823 0.840635 H\n0.936822 0.806177 0.659365 H\n0.438702 0.803111 0.146178 H\n0.938702 0.196889 0.353822 H\n0.561298 0.196889 0.853822 H\n0.061298 0.803111 0.646178 H\n0.796579 0.529344 0.543551 N\n0.296579 0.470656 0.956449 N\n0.203421 0.470656 0.456449 N\n0.703421 0.529344 0.043551 N\n0.660824 0.037067 0.467981 O\n0.160824 0.962933 0.032019 O\n0.339176 0.962933 0.532019 O\n0.839176 0.037067 0.967981 O\n0.523496 0.698256 0.648920 O\n0.023496 0.301744 0.851080 O\n0.476504 0.301744 0.351080 O\n0.976504 0.698256 0.148920 O\n0.497805 0.856056 0.223310 O\n0.997805 0.143944 0.276690 O\n0.502195 0.143944 0.776690 O\n0.002195 0.856056 0.723310 O\n0.703577 0.461114 0.515039 O\n0.203577 0.538886 0.984961 O\n0.296423 0.538886 0.484961 O\n0.796423 0.461114 0.015039 O\n0.810552 0.724035 0.581882 O\n0.310552 0.275965 0.918118 O\n0.189448 0.275965 0.418118 O\n0.689448 0.724035 0.081882 O\n0.874186 0.403958 0.533516 O\n0.374186 0.596042 0.966484 O\n0.125814 0.596042 0.466484 O\n0.625814 0.403958 0.033516 O\n",
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"formula_full": "Mg2 H24 N4 O24",
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}