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{
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{
"id": "mp-1256151",
"created_at": "2022-09-04T14:42:08.383715Z",
"structure_string": "Zr10 Al2 Ni8\n1.0\n6.718945 0.000017 -0.000001\n0.000025 7.177804 -0.009963\n0.000001 -0.009895 7.200715\nZr Al Ni\n10 2 8\ndirect\n0.000033 0.186890 0.355109 Zr\n0.500005 0.355202 0.812826 Zr\n0.499973 0.644771 0.187190 Zr\n0.750035 0.999989 0.000066 Zr\n0.999913 0.648873 0.191477 Zr\n0.999946 0.813226 0.645009 Zr\n0.500046 0.191256 0.351097 Zr\n0.499908 0.808892 0.648993 Zr\n0.999987 0.351139 0.808507 Zr\n0.249968 0.000078 0.000072 Zr\n0.249959 0.500059 0.500065 Al\n0.750007 0.500092 0.500004 Al\n0.744348 0.122111 0.632267 Ni\n0.755732 0.367837 0.122402 Ni\n0.755721 0.631963 0.877636 Ni\n0.244200 0.632201 0.877680 Ni\n0.744267 0.877813 0.367686 Ni\n0.255809 0.877613 0.367498 Ni\n0.255927 0.122114 0.632145 Ni\n0.244217 0.367878 0.122269 Ni\n",
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{
"id": "mp-1190110",
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"structure_string": "Zr10 Ag2 Sb6\n1.0\n8.761839 0.000000 0.000000\n-4.380920 7.587975 0.000000\n0.000000 0.000000 5.891882\nZr Ag Sb\n10 2 6\ndirect\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.718038 0.718038 0.750000 Zr\n0.281962 0.000000 0.750000 Zr\n0.000000 0.281962 0.750000 Zr\n0.281962 0.281962 0.250000 Zr\n0.718038 0.000000 0.250000 Zr\n0.000000 0.718038 0.250000 Zr\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.377764 0.377764 0.750000 Sb\n0.622236 0.000000 0.750000 Sb\n0.000000 0.622236 0.750000 Sb\n0.622236 0.622236 0.250000 Sb\n0.377764 0.000000 0.250000 Sb\n0.000000 0.377764 0.250000 Sb\n",
"nsites": 18,
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"elements": [
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],
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"density": 7.8785259228465,
"density_atomic": 0.045951247330510224,
"volume": 391.71950808065554,
"volume_molar": 13.105500089442586,
"formula_full": "Zr10 Ag2 Sb6",
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"energy": -128.41140597,
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"updated_at": "2021-11-28T01:37:03.436000Z",
"spacegroup": 193
},
{
"id": "mp-1205473",
"created_at": "2022-09-04T14:40:30.818910Z",
"structure_string": "Zr10 Ag2 Pb6\n1.0\n4.441265 -7.692497 0.000000\n4.441265 7.692497 0.000000\n0.000000 0.000000 5.997347\nZr Ag Pb\n10 2 6\ndirect\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.720482 0.720482 0.750000 Zr\n0.279518 0.000000 0.750000 Zr\n0.000000 0.279518 0.750000 Zr\n0.279518 0.279518 0.250000 Zr\n0.720482 0.000000 0.250000 Zr\n0.000000 0.720482 0.250000 Zr\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.377383 0.377383 0.750000 Pb\n0.622617 0.000000 0.750000 Pb\n0.000000 0.622617 0.750000 Pb\n0.622617 0.622617 0.250000 Pb\n0.377383 0.000000 0.250000 Pb\n0.000000 0.377383 0.250000 Pb\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ag-Pb-Zr",
"density": 9.608371036805702,
"density_atomic": 0.043924751098359915,
"volume": 409.79173586420376,
"volume_molar": 13.710130642549862,
"formula_full": "Zr10 Ag2 Pb6",
"formula_reduced": "Zr5AgPb3",
"formula_anonymous": "AB3C5",
"energy": -117.85941433,
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"updated_at": "2021-11-28T01:35:03.747000Z",
"spacegroup": 193
},
{
"id": "mp-1216341",
"created_at": "2022-09-04T14:42:57.489911Z",
"structure_string": "Zn9 Si2 Te3 P4 Pb9 O42\n1.0\n-4.278911 7.411290 0.000000\n-4.283573 -7.413982 -5.263790\n-4.278530 -7.411071 10.519402\nZn Si Te P Pb O\n9 2 3 4 9 42\ndirect\n0.999778 0.666592 0.082104 Zn\n0.000451 0.331564 0.417320 Zn\n0.999709 0.998920 0.749169 Zn\n0.748293 0.167370 0.832420 Zn\n0.749129 0.833333 0.166667 Zn\n0.748503 0.499297 0.500913 Zn\n0.251567 0.335102 0.916014 Zn\n0.251081 0.000075 0.251229 Zn\n0.251620 0.667747 0.584164 Zn\n0.666973 0.404755 0.929383 Si\n0.332835 0.261912 0.403950 Si\n0.999966 0.333333 0.666667 Te\n0.000194 0.000311 0.000110 Te\n0.999773 0.666356 0.333223 Te\n0.666391 0.070501 0.262722 P\n0.666675 0.736934 0.595870 P\n0.333167 0.596166 0.070611 P\n0.333872 0.929732 0.737464 P\n0.592330 0.068884 0.530297 Pb\n0.598586 0.725125 0.866600 Pb\n0.596427 0.397025 0.198707 Pb\n0.006861 0.941541 0.466734 Pb\n0.993149 0.597783 0.803036 Pb\n0.000695 0.269642 0.134626 Pb\n0.406365 0.004395 0.000425 Pb\n0.401545 0.662272 0.332908 Pb\n0.404144 0.333333 0.666667 Pb\n0.666365 0.639325 0.693557 O\n0.667089 0.299678 0.034158 O\n0.666133 0.972970 0.359979 O\n0.333483 0.027342 0.639776 O\n0.333185 0.693697 0.973354 O\n0.333252 0.366988 0.299176 O\n0.475675 0.736126 0.538724 O\n0.466820 0.404164 0.869118 O\n0.475524 0.069734 0.204679 O\n0.800077 0.901439 0.622044 O\n0.806140 0.578534 0.955364 O\n0.798663 0.235906 0.288159 O\n0.723426 0.685917 0.513400 O\n0.727453 0.351441 0.842615 O\n0.725381 0.020249 0.180595 O\n0.200825 0.930541 0.794609 O\n0.201110 0.596932 0.128655 O\n0.193538 0.262503 0.464215 O\n0.524109 0.980749 0.819934 O\n0.524537 0.646418 0.152738 O\n0.533397 0.315226 0.490718 O\n0.276593 0.765227 0.711290 O\n0.274597 0.430761 0.045174 O\n0.272242 0.088133 0.377969 O\n0.122596 0.200504 0.705362 O\n0.126391 0.870237 0.041266 O\n0.122088 0.533503 0.372394 O\n0.784866 0.178878 0.695653 O\n0.784690 0.848055 0.029698 O\n0.783171 0.514058 0.362503 O\n0.092631 0.739643 0.475564 O\n0.090248 0.405613 0.809026 O\n0.092867 0.074329 0.142504 O\n0.216731 0.466163 0.627971 O\n0.216191 0.133163 0.960940 O\n0.214888 0.796430 0.292067 O\n0.877423 0.927024 0.857769 O\n0.876034 0.592338 0.190829 O\n0.875609 0.261053 0.524308 O\n0.910335 0.487789 0.637680 O\n0.906610 0.152609 0.970830 O\n0.906937 0.818611 0.303636 O\n",
"nsites": 69,
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"elements": [
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"P",
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"O"
],
"chemical_system": "O-P-Pb-Si-Te-Zn",
"density": 6.115393309632211,
"density_atomic": 0.06889624870666948,
"volume": 1001.5059062761493,
"volume_molar": 8.740883390675853,
"formula_full": "Zn9 Si2 Te3 P4 Pb9 O42",
"formula_reduced": "Zn9Si2Te3P4(Pb3O14)3",
"formula_anonymous": "A2B3C4D9E9F42",
"energy": -435.82253263,
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"updated_at": "2021-11-28T01:35:57.342000Z",
"spacegroup": 5
},
{
"id": "mp-1215657",
"created_at": "2022-09-04T14:41:46.514135Z",
"structure_string": "Zn9 Ga3 Mo2\n1.0\n2.747668 -4.759100 0.000000\n2.747668 4.759100 0.000000\n0.000000 0.000000 8.824287\nZn Ga Mo\n9 3 2\ndirect\n0.000000 0.500000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.319713 0.159857 0.244746 Zn\n0.840143 0.159857 0.244746 Zn\n0.840143 0.680287 0.244746 Zn\n0.680287 0.840143 0.755254 Zn\n0.159857 0.840143 0.755254 Zn\n0.159857 0.319713 0.755254 Zn\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.666667 0.333333 0.740064 Mo\n0.333333 0.666667 0.259936 Mo\n",
"nsites": 14,
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"elements": [
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"Ga",
"Mo"
],
"chemical_system": "Ga-Mo-Zn",
"density": 7.12142861630096,
"density_atomic": 0.060663760597605185,
"volume": 230.78028566123342,
"volume_molar": 9.927081177749693,
"formula_full": "Zn9 Ga3 Mo2",
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"formula_anonymous": "A2B3C9",
"energy": -43.76178584,
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},
{
"id": "mp-776633",
"created_at": "2022-09-04T14:42:09.849777Z",
"structure_string": "Zn9 Fe21 O40\n1.0\n4.278587 -4.261031 -0.001432\n-4.284330 -0.007403 -4.284571\n12.890925 17.095120 -12.862096\nZn Fe O\n9 21 40\ndirect\n0.250228 0.875640 0.125251 Zn\n0.749955 0.875192 0.125126 Zn\n0.049772 0.274360 0.324749 Zn\n0.550045 0.274808 0.324874 Zn\n0.850301 0.675386 0.526306 Zn\n0.749986 0.876376 0.624833 Zn\n0.650000 0.075000 0.725000 Zn\n0.449699 0.474614 0.923694 Zn\n0.550014 0.273624 0.825167 Zn\n0.350674 0.675796 0.025687 Fe\n0.000299 0.005622 0.001419 Fe\n0.249548 0.374485 0.125350 Fe\n0.050452 0.775515 0.324650 Fe\n0.696540 0.342653 0.048915 Fe\n0.494393 0.740318 0.248283 Fe\n0.150000 0.075000 0.225000 Fe\n0.603460 0.807347 0.401085 Fe\n0.805607 0.409682 0.201717 Fe\n0.350438 0.676436 0.525930 Fe\n0.105597 0.546063 0.651465 Fe\n0.299701 0.144378 0.448581 Fe\n0.949326 0.474204 0.424313 Fe\n0.194403 0.603937 0.798535 Fe\n0.394833 0.204428 0.599504 Fe\n0.849339 0.175929 0.525706 Fe\n0.150000 0.075000 0.725000 Fe\n0.450661 0.974071 0.924294 Fe\n0.650000 0.575000 0.725000 Fe\n0.905167 0.945572 0.850496 Fe\n0.949562 0.473564 0.924070 Fe\n0.066337 0.525043 0.075433 O\n0.532550 0.524899 0.074633 O\n0.334249 0.926366 0.274565 O\n0.440699 0.710933 0.170699 O\n0.058046 0.038329 0.078535 O\n0.960231 0.745257 0.175828 O\n0.233663 0.624957 0.374567 O\n0.433731 0.224992 0.175158 O\n0.866269 0.925008 0.274842 O\n0.145572 0.802770 0.474901 O\n0.538564 0.005526 0.073953 O\n0.339769 0.404743 0.274172 O\n0.142218 0.336606 0.474961 O\n0.051663 0.519683 0.572183 O\n0.241954 0.111671 0.371465 O\n0.767450 0.625101 0.375367 O\n0.648382 0.831904 0.479140 O\n0.965751 0.223634 0.175435 O\n0.859301 0.439067 0.279301 O\n0.347953 0.939894 0.772761 O\n0.761436 0.144474 0.376047 O\n0.546483 0.537616 0.572395 O\n0.034458 0.025768 0.572164 O\n0.669940 0.329171 0.474141 O\n0.467884 0.725638 0.677296 O\n0.947527 0.732478 0.678454 O\n0.852954 0.917392 0.771285 O\n0.248337 0.630317 0.877817 O\n0.157782 0.813394 0.975039 O\n0.549570 0.020542 0.571762 O\n0.352473 0.417522 0.771546 O\n0.447046 0.232608 0.678715 O\n0.154427 0.347230 0.975099 O\n0.832116 0.424362 0.772704 O\n0.630060 0.820829 0.975859 O\n0.952047 0.210106 0.677239 O\n0.753517 0.612384 0.877605 O\n0.265542 0.124232 0.877836 O\n0.750430 0.129458 0.878238 O\n0.651618 0.318096 0.970860 O\n",
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"formula_full": "Zn9 Fe21 O40",
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"energy": -501.54852021,
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"spacegroup": 2
},
{
"id": "mp-766377",
"created_at": "2022-09-04T14:43:13.265547Z",
"structure_string": "Zn9 Fe15 O32\n1.0\n4.266110 -4.233254 -0.015259\n-4.274213 -0.024041 -4.276355\n12.849586 12.721242 -8.509451\nZn Fe O\n9 15 32\ndirect\n0.216766 0.936716 0.155658 Zn\n0.998462 0.005307 0.000360 Zn\n0.719221 0.935980 0.155519 Zn\n0.470558 0.441986 0.407956 Zn\n0.971398 0.441730 0.407842 Zn\n0.843030 0.688968 0.530637 Zn\n0.718068 0.936725 0.655877 Zn\n0.594760 0.187314 0.781309 Zn\n0.469283 0.438142 0.905831 Zn\n0.344107 0.687278 0.030318 Fe\n0.217024 0.434108 0.155647 Fe\n0.685038 0.367045 0.061455 Fe\n0.433811 0.867431 0.311584 Fe\n0.092769 0.185743 0.281463 Fe\n0.753220 0.507393 0.252401 Fe\n0.969009 0.939934 0.408140 Fe\n0.218822 0.937410 0.656235 Fe\n0.189988 0.370087 0.563607 Fe\n0.245625 0.503074 0.747585 Fe\n0.502428 0.009780 0.499256 Fe\n0.468370 0.934644 0.905331 Fe\n0.718791 0.437901 0.656174 Fe\n0.942534 0.871502 0.814184 Fe\n0.970480 0.437243 0.906206 Fe\n0.044602 0.557729 0.093650 O\n0.511925 0.556458 0.092590 O\n0.399125 0.797748 0.214157 O\n0.038665 0.077148 0.101793 O\n0.391637 0.316148 0.219537 O\n0.149254 0.821000 0.465636 O\n0.916231 0.832781 0.219981 O\n0.268890 0.538773 0.343663 O\n0.519187 0.040716 0.092433 O\n0.263401 0.061273 0.343495 O\n0.151350 0.301125 0.466211 O\n0.028002 0.570784 0.598631 O\n0.670476 0.822505 0.466568 O\n0.789032 0.579897 0.348623 O\n0.923919 0.315401 0.219817 O\n0.666525 0.331586 0.467308 O\n0.407961 0.829501 0.715543 O\n0.797059 0.061213 0.343845 O\n0.543887 0.560500 0.596599 O\n0.030034 0.044901 0.597108 O\n0.909289 0.801644 0.715310 O\n0.409663 0.304126 0.714132 O\n0.165560 0.794347 0.965298 O\n0.528195 0.073907 0.598312 O\n0.279770 0.572574 0.845606 O\n0.891997 0.312728 0.715578 O\n0.626434 0.804320 0.967098 O\n0.162096 0.342640 0.966160 O\n0.295329 0.060796 0.846883 O\n0.781501 0.546073 0.846483 O\n0.778883 0.067793 0.848182 O\n0.656553 0.298430 0.963194 O\n",
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"elements": [
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"formula_full": "Zn9 Fe15 O32",
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},
{
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