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{
"id": "mp-551706",
"created_at": "2022-09-04T14:47:10.234328Z",
"structure_string": "Ca6 Co2 Rh2 O12\n1.0\n4.519774 -4.597724 0.000000\n4.519774 4.597724 0.000000\n-0.157243 0.000000 6.445362\nCa Co Rh O\n6 2 2 12\ndirect\n0.882609 0.617391 0.250000 Ca\n0.250000 0.882609 0.617391 Ca\n0.617391 0.250000 0.882609 Ca\n0.750000 0.117391 0.382609 Ca\n0.382609 0.750000 0.117391 Ca\n0.117391 0.382609 0.750000 Ca\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.200228 0.535410 0.400871 O\n0.400871 0.200228 0.535410 O\n0.535410 0.400871 0.200228 O\n0.900871 0.035410 0.700228 O\n0.700228 0.900871 0.035410 O\n0.035410 0.700228 0.900871 O\n0.799772 0.464590 0.599129 O\n0.599129 0.799772 0.464590 O\n0.464590 0.599129 0.799772 O\n0.099129 0.964590 0.299772 O\n0.299772 0.099129 0.964590 O\n0.964590 0.299772 0.099129 O\n",
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{
"id": "mp-1025331",
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"structure_string": "In2 Ag1 Se4\n1.0\n-2.987413 2.987413 5.835907\n2.987413 -2.987413 5.835907\n2.987413 2.987413 -5.835907\nIn Ag Se\n2 1 4\ndirect\n0.250000 0.750000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 Ag\n0.403559 0.903515 0.037825 Se\n0.865689 0.365733 0.962175 Se\n0.096485 0.134311 0.500044 Se\n0.634267 0.596441 0.499956 Se\n",
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"formula_full": "In2 Ag1 Se4",
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"updated_at": "2021-11-28T01:37:59.893000Z",
"spacegroup": 82
},
{
"id": "mp-768654",
"created_at": "2022-09-04T14:47:10.228604Z",
"structure_string": "Cr21 Ni60 Mo9\n1.0\n6.232654 0.000000 0.000000\n0.085263 11.642806 0.000000\n0.132756 5.148745 14.379961\nCr Ni Mo\n21 60 9\ndirect\n0.335515 0.931546 0.433365 Cr\n0.005717 0.797680 0.297259 Cr\n0.334321 0.733472 0.233123 Cr\n0.999554 0.601251 0.099122 Cr\n0.668890 0.667268 0.165775 Cr\n0.332458 0.534346 0.031940 Cr\n0.999835 0.798859 0.801819 Cr\n0.672851 0.864037 0.866316 Cr\n0.336092 0.731072 0.733716 Cr\n0.658709 0.666798 0.669927 Cr\n0.338424 0.532241 0.532472 Cr\n0.992043 0.403665 0.400887 Cr\n0.665301 0.467953 0.466776 Cr\n0.340804 0.131910 0.130540 Cr\n0.996513 0.000211 0.001136 Cr\n0.667270 0.066493 0.065406 Cr\n0.999490 0.400447 0.900475 Cr\n0.664944 0.467740 0.965752 Cr\n0.333866 0.333726 0.833847 Cr\n0.660094 0.268879 0.769166 Cr\n0.331536 0.133549 0.634294 Cr\n0.329819 0.731356 0.400703 Ni\n0.003192 0.600136 0.266218 Ni\n0.667028 0.664804 0.332927 Ni\n0.335996 0.535782 0.198614 Ni\n0.998080 0.402637 0.064494 Ni\n0.666315 0.469958 0.130946 Ni\n0.331455 0.333263 0.999366 Ni\n0.332124 0.731265 0.898704 Ni\n0.000415 0.600258 0.769483 Ni\n0.666216 0.665829 0.834044 Ni\n0.336059 0.533188 0.701318 Ni\n0.998626 0.401656 0.564617 Ni\n0.663823 0.465763 0.634673 Ni\n0.333530 0.334287 0.502397 Ni\n0.998329 0.200517 0.367499 Ni\n0.670070 0.270402 0.435073 Ni\n0.333704 0.128345 0.301217 Ni\n0.998786 0.996902 0.164953 Ni\n0.663815 0.065136 0.230042 Ni\n0.334289 0.933005 0.101417 Ni\n0.997527 0.797802 0.967451 Ni\n0.670822 0.865935 0.033936 Ni\n0.001823 0.198899 0.868689 Ni\n0.666990 0.266744 0.932780 Ni\n0.335740 0.135066 0.800030 Ni\n0.002383 0.996862 0.669920 Ni\n0.661937 0.064843 0.737101 Ni\n0.334813 0.929228 0.602200 Ni\n0.003567 0.797708 0.465557 Ni\n0.666291 0.861470 0.536393 Ni\n0.335616 0.733865 0.566771 Ni\n0.997665 0.600063 0.431079 Ni\n0.662648 0.663450 0.500933 Ni\n0.333216 0.536193 0.367659 Ni\n0.999066 0.406063 0.230946 Ni\n0.669603 0.471445 0.299749 Ni\n0.333292 0.336672 0.162556 Ni\n0.334599 0.732095 0.067189 Ni\n0.999183 0.601415 0.932893 Ni\n0.665198 0.668377 0.998573 Ni\n0.333129 0.533485 0.865912 Ni\n0.999882 0.400029 0.735915 Ni\n0.667327 0.467966 0.799866 Ni\n0.333332 0.336482 0.666696 Ni\n0.003784 0.203486 0.531960 Ni\n0.662575 0.270567 0.600730 Ni\n0.335242 0.133233 0.467101 Ni\n0.001839 0.998114 0.331514 Ni\n0.664437 0.066368 0.399776 Ni\n0.329738 0.933031 0.265164 Ni\n0.003022 0.799698 0.132278 Ni\n0.667660 0.865996 0.197399 Ni\n0.999037 0.199957 0.031076 Ni\n0.663345 0.268224 0.095512 Ni\n0.334243 0.135424 0.966883 Ni\n0.996780 0.997589 0.834841 Ni\n0.670598 0.068432 0.900623 Ni\n0.332583 0.932365 0.765273 Ni\n0.999824 0.798088 0.636969 Ni\n0.667512 0.863265 0.703206 Ni\n0.664884 0.865469 0.366326 Mo\n0.335216 0.932676 0.933367 Mo\n0.000230 0.599338 0.600857 Mo\n0.324435 0.336626 0.334595 Mo\n0.007987 0.199123 0.196821 Mo\n0.665709 0.268279 0.265198 Mo\n0.998509 0.200295 0.700743 Mo\n0.007681 0.996794 0.499246 Mo\n0.661582 0.067775 0.569927 Mo\n",
"nsites": 90,
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"elements": [
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"Ni",
"Mo"
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"chemical_system": "Cr-Mo-Ni",
"density": 8.71569515471036,
"density_atomic": 0.08624901066400925,
"volume": 1043.490230289169,
"volume_molar": 6.9822722760957685,
"formula_full": "Cr21 Ni60 Mo9",
"formula_reduced": "Cr7Ni20Mo3",
"formula_anonymous": "A3B7C20",
"energy": -649.53056208,
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"updated_at": "2021-11-28T01:37:53.072000Z",
"spacegroup": 1
},
{
"id": "mp-504731",
"created_at": "2022-09-04T14:47:10.225629Z",
"structure_string": "Eu1 F2\n1.0\n0.000000 2.939695 2.939695\n2.939695 0.000000 2.939695\n2.939695 2.939695 0.000000\nEu F\n1 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.750000 0.750000 0.750000 F\n0.250000 0.250000 0.250000 F\n",
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"volume": 50.80855185290425,
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"formula_full": "Eu1 F2",
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"energy": -26.33162332,
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"updated_at": "2021-11-28T01:37:56.553000Z",
"spacegroup": 225
},
{
"id": "mp-646392",
"created_at": "2022-09-04T14:47:10.225523Z",
"structure_string": "Dy12 Co4\n1.0\n6.222852 0.000000 0.000000\n0.000000 6.902622 0.000000\n0.000000 0.000000 9.388098\nDy Co\n12 4\ndirect\n0.139189 0.455607 0.750000 Dy\n0.675628 0.323011 0.932812 Dy\n0.360811 0.955607 0.750000 Dy\n0.860811 0.544393 0.250000 Dy\n0.639189 0.044393 0.250000 Dy\n0.175628 0.176989 0.432812 Dy\n0.824372 0.823011 0.567188 Dy\n0.175628 0.176989 0.067188 Dy\n0.824372 0.823011 0.932812 Dy\n0.675628 0.323011 0.567188 Dy\n0.324372 0.676989 0.067188 Dy\n0.324372 0.676989 0.432812 Dy\n0.547133 0.608569 0.750000 Co\n0.952867 0.108569 0.750000 Co\n0.047133 0.891431 0.250000 Co\n0.452867 0.391431 0.250000 Co\n",
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"density": 9.000465781692464,
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"volume": 403.2563156587798,
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"formula_full": "Dy12 Co4",
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"updated_at": "2021-11-28T01:37:58.052000Z",
"spacegroup": 62
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{
"id": "mp-1209577",
"created_at": "2022-09-04T14:47:10.221532Z",
"structure_string": "Rb8 Y8 P12 O48\n1.0\n10.803612 0.000000 0.000000\n0.000000 10.803612 0.000000\n0.000000 0.000000 10.803612\nRb Y P O\n8 8 12 48\ndirect\n0.046054 0.046054 0.046054 Rb\n0.453946 0.953946 0.546054 Rb\n0.953946 0.546054 0.453946 Rb\n0.546054 0.453946 0.953946 Rb\n0.818877 0.818877 0.818877 Rb\n0.681123 0.181123 0.318877 Rb\n0.181123 0.318877 0.681123 Rb\n0.318877 0.681123 0.181123 Rb\n0.603396 0.603396 0.603396 Y\n0.896604 0.396604 0.103396 Y\n0.396604 0.103396 0.896604 Y\n0.103396 0.896604 0.396604 Y\n0.332295 0.332295 0.332295 Y\n0.167705 0.667705 0.832295 Y\n0.667705 0.832295 0.167705 Y\n0.832295 0.167705 0.667705 Y\n0.014411 0.211751 0.374352 P\n0.485589 0.788249 0.874352 P\n0.985589 0.711751 0.125648 P\n0.374352 0.014411 0.211751 P\n0.514411 0.288249 0.625648 P\n0.874352 0.485589 0.788249 P\n0.125648 0.985589 0.711751 P\n0.625648 0.514411 0.288249 P\n0.211751 0.374352 0.014411 P\n0.711751 0.125648 0.985589 P\n0.288249 0.625648 0.514411 P\n0.788249 0.874352 0.485589 P\n0.147062 0.260070 0.399416 O\n0.352938 0.739930 0.899416 O\n0.852938 0.760070 0.100584 O\n0.399416 0.147062 0.260070 O\n0.647062 0.239930 0.600584 O\n0.899416 0.352938 0.739930 O\n0.100584 0.852938 0.760070 O\n0.600584 0.647062 0.239930 O\n0.260070 0.399416 0.147062 O\n0.760070 0.100584 0.852938 O\n0.239930 0.600584 0.647062 O\n0.739930 0.899416 0.352938 O\n0.046879 0.790810 0.228469 O\n0.453121 0.209190 0.728469 O\n0.953121 0.290810 0.271531 O\n0.228469 0.046879 0.790810 O\n0.546879 0.709190 0.771531 O\n0.728469 0.453121 0.209190 O\n0.271531 0.953121 0.290810 O\n0.771531 0.546879 0.709190 O\n0.790810 0.228469 0.046879 O\n0.290810 0.271531 0.953121 O\n0.709190 0.771531 0.546879 O\n0.209190 0.728469 0.453121 O\n0.015805 0.074805 0.332159 O\n0.484195 0.925195 0.832159 O\n0.984195 0.574805 0.167841 O\n0.332159 0.015805 0.074805 O\n0.515805 0.425195 0.667841 O\n0.832159 0.484195 0.925195 O\n0.167841 0.984195 0.574805 O\n0.667841 0.515805 0.425195 O\n0.074805 0.332159 0.015805 O\n0.574805 0.167841 0.984195 O\n0.425195 0.667841 0.515805 O\n0.925195 0.832159 0.484195 O\n0.274269 0.506970 0.434248 O\n0.225731 0.493030 0.934248 O\n0.725731 0.006970 0.065752 O\n0.434248 0.274269 0.506970 O\n0.774269 0.993030 0.565752 O\n0.934248 0.225731 0.493030 O\n0.065752 0.725731 0.006970 O\n0.565752 0.774269 0.993030 O\n0.506970 0.434248 0.274269 O\n0.006970 0.065752 0.725731 O\n0.993030 0.565752 0.774269 O\n0.493030 0.934248 0.225731 O\n",
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],
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"density_atomic": 0.0602707584299092,
"volume": 1260.9763337951495,
"volume_molar": 9.991811812030441,
"formula_full": "Rb8 Y8 P12 O48",
"formula_reduced": "Rb2Y2(PO4)3",
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"energy": -597.26973825,
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"spacegroup": 198
},
{
"id": "mp-24297",
"created_at": "2022-09-04T14:47:10.217872Z",
"structure_string": "Sr2 P4 H8 O8\n1.0\n3.002677 8.047082 0.000000\n-3.002677 8.047082 0.000000\n0.000000 0.421323 5.985852\nSr P H O\n2 4 8 8\ndirect\n0.251624 0.748376 0.750000 Sr\n0.748376 0.251624 0.250000 Sr\n0.616950 0.111966 0.775408 P\n0.888034 0.383050 0.724592 P\n0.383050 0.888034 0.224592 P\n0.111966 0.616950 0.275408 P\n0.565320 0.819640 0.343659 H\n0.434680 0.180360 0.656341 H\n0.819640 0.565320 0.843659 H\n0.180360 0.434680 0.156341 H\n0.697748 0.923449 0.915264 H\n0.076551 0.302252 0.584736 H\n0.923449 0.697748 0.415264 H\n0.302252 0.076551 0.084736 H\n0.986536 0.182092 0.887707 O\n0.817908 0.013464 0.612293 O\n0.316885 0.508310 0.420061 O\n0.508310 0.316885 0.920061 O\n0.491690 0.683115 0.079939 O\n0.683115 0.491690 0.579939 O\n0.013464 0.817908 0.112293 O\n0.182092 0.986536 0.387707 O\n",
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"density_atomic": 0.07605358074290132,
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"formula_full": "Sr2 P4 H8 O8",
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"spacegroup": 15
},
{
"id": "mp-1354763",
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