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{
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{
"id": "mp-754132",
"created_at": "2022-09-04T14:40:43.793193Z",
"structure_string": "Mn10 O6 F10\n1.0\n0.001720 3.720637 -5.246181\n3.235896 5.557976 -0.001670\n9.496013 -5.523366 0.022087\nMn O F\n10 6 10\ndirect\n0.979706 0.510220 0.469511 Mn\n0.979846 0.010148 0.969703 Mn\n0.885803 0.057067 0.324042 Mn\n0.381228 0.057068 0.324165 Mn\n0.381099 0.561763 0.324055 Mn\n0.369847 0.814963 0.554919 Mn\n0.371313 0.314309 0.057024 Mn\n0.885540 0.557223 0.823355 Mn\n0.380569 0.557241 0.823317 Mn\n0.380569 0.062223 0.823375 Mn\n0.130038 0.704679 0.425439 O\n0.130837 0.208478 0.922407 O\n0.590596 0.705104 0.425329 O\n0.582888 0.208872 0.922286 O\n0.130368 0.165300 0.425296 O\n0.131129 0.660593 0.922254 O\n0.124675 0.937651 0.186970 F\n0.121993 0.438962 0.682839 F\n0.617712 0.691198 0.926409 F\n0.617406 0.191346 0.425965 F\n0.610996 0.482974 0.705518 F\n0.612377 0.980250 0.205682 F\n0.188469 0.905529 0.705526 F\n0.185937 0.406701 0.205653 F\n0.611119 0.905712 0.705417 F\n0.612617 0.407086 0.205556 F\n",
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"formula_full": "Mn10 O6 F10",
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{
"id": "mp-33107",
"created_at": "2022-09-04T14:40:43.794087Z",
"structure_string": "S1 F4\n1.0\n-2.543302 2.543302 3.381946\n2.543302 -2.543302 3.381946\n2.543302 2.543302 -3.381946\nS F\n1 4\ndirect\n0.000000 0.000000 0.000000 S\n0.679553 0.679553 0.554697 F\n0.875143 0.320447 0.000000 F\n0.320447 0.875143 0.000000 F\n0.124857 0.124857 0.445303 F\n",
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"updated_at": "2021-11-28T01:35:10.455000Z",
"spacegroup": 121
},
{
"id": "mp-850428",
"created_at": "2022-09-04T14:40:43.794497Z",
"structure_string": "V3 Cr2 Sn1 P6 O24\n1.0\n7.499393 -4.337414 0.000000\n7.499393 4.337414 0.000000\n4.990768 0.000000 7.081405\nV Cr Sn P O\n3 2 1 6 24\ndirect\n0.356235 0.356235 0.356235 V\n0.143553 0.143553 0.143553 V\n0.642482 0.642482 0.642482 V\n0.002532 0.002532 0.002532 Cr\n0.499309 0.499309 0.499309 Cr\n0.855394 0.855394 0.855394 Sn\n0.451561 0.748071 0.045671 P\n0.748071 0.045671 0.451561 P\n0.045671 0.451561 0.748071 P\n0.957431 0.539064 0.253875 P\n0.253875 0.957431 0.539064 P\n0.539064 0.253875 0.957431 P\n0.691595 0.885283 0.494649 O\n0.885283 0.494649 0.691595 O\n0.494649 0.691595 0.885283 O\n0.257194 0.911237 0.062429 O\n0.606607 0.809646 0.017761 O\n0.435928 0.586630 0.241437 O\n0.911237 0.062429 0.257194 O\n0.586630 0.241437 0.435928 O\n0.993946 0.386651 0.188861 O\n0.241437 0.435928 0.586630 O\n0.943771 0.739634 0.090073 O\n0.188861 0.993946 0.386651 O\n0.809646 0.017761 0.606607 O\n0.062429 0.257194 0.911237 O\n0.759570 0.558939 0.412607 O\n0.017761 0.606607 0.809646 O\n0.412607 0.759570 0.558939 O\n0.090073 0.943771 0.739634 O\n0.558939 0.412607 0.759570 O\n0.386651 0.188861 0.993946 O\n0.739634 0.090073 0.943771 O\n0.502774 0.314565 0.113036 O\n0.113036 0.502774 0.314565 O\n0.314565 0.113036 0.502774 O\n",
"nsites": 36,
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"elements": [
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],
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"volume": 460.6874898080334,
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"formula_full": "V3 Cr2 Sn1 P6 O24",
"formula_reduced": "V3Cr2Sn(PO4)6",
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"updated_at": "2021-11-28T01:35:11.731000Z",
"spacegroup": 146
},
{
"id": "mp-504890",
"created_at": "2022-09-04T14:40:43.806582Z",
"structure_string": "U4 Mo8 O32\n1.0\n4.142836 0.000000 0.000000\n0.000000 7.455150 0.000000\n0.000000 0.000000 20.369562\nU Mo O\n4 8 32\ndirect\n0.000000 0.500000 0.762595 U\n0.000000 0.500000 0.237405 U\n0.000000 0.000000 0.737405 U\n0.000000 0.000000 0.262595 U\n0.912144 0.251404 0.589513 Mo\n0.912144 0.748596 0.410487 Mo\n0.087856 0.251404 0.410487 Mo\n0.087856 0.748596 0.589513 Mo\n0.087856 0.248596 0.910487 Mo\n0.087856 0.751404 0.089513 Mo\n0.912144 0.248596 0.089513 Mo\n0.912144 0.751404 0.910487 Mo\n0.000000 0.500000 0.121131 O\n0.000000 0.500000 0.878869 O\n0.000000 0.000000 0.378869 O\n0.000000 0.000000 0.621131 O\n0.000000 0.313697 0.000000 O\n0.000000 0.686303 0.000000 O\n0.000000 0.186303 0.500000 O\n0.000000 0.813697 0.500000 O\n0.507612 0.250385 0.409097 O\n0.507612 0.749615 0.590903 O\n0.492388 0.250385 0.590903 O\n0.492388 0.749615 0.409097 O\n0.492388 0.249615 0.090903 O\n0.492388 0.750385 0.909097 O\n0.507612 0.249615 0.909097 O\n0.507612 0.750385 0.090903 O\n0.000000 0.500000 0.424164 O\n0.000000 0.500000 0.575836 O\n0.000000 0.000000 0.075836 O\n0.000000 0.000000 0.924164 O\n0.500000 0.500000 0.235720 O\n0.500000 0.500000 0.764280 O\n0.500000 0.000000 0.264280 O\n0.500000 0.000000 0.735720 O\n0.991701 0.710008 0.311588 O\n0.991701 0.289992 0.688412 O\n0.008299 0.710008 0.688412 O\n0.008299 0.289992 0.311588 O\n0.008299 0.789992 0.188412 O\n0.008299 0.210008 0.811588 O\n0.991701 0.789992 0.811588 O\n0.991701 0.210008 0.188412 O\n",
"nsites": 44,
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"elements": [
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"Mo",
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],
"chemical_system": "Mo-O-U",
"density": 5.890237841549027,
"density_atomic": 0.06993858773390223,
"volume": 629.1233698828511,
"volume_molar": 8.610612474636532,
"formula_full": "U4 Mo8 O32",
"formula_reduced": "U(MoO4)2",
"formula_anonymous": "AB2C8",
"energy": -400.79758378,
"energy_per_atom": -9.109035995000001,
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"updated_at": "2021-11-28T01:35:07.164000Z",
"spacegroup": 50
},
{
"id": "mp-1106355",
"created_at": "2022-09-04T14:40:43.832764Z",
"structure_string": "Dy12 Ni4 Sn2\n1.0\n-4.648990 4.833068 5.085232\n4.648990 -4.833068 5.085232\n4.648990 4.833068 -5.085232\nDy Ni Sn\n12 4 2\ndirect\n0.028397 0.732005 0.296391 Dy\n0.971603 0.267995 0.703609 Dy\n0.564386 0.267995 0.296391 Dy\n0.435614 0.732005 0.703609 Dy\n0.676585 0.867250 0.190665 Dy\n0.323415 0.514080 0.190665 Dy\n0.323415 0.132750 0.809335 Dy\n0.676585 0.485920 0.809335 Dy\n0.183831 0.207741 0.391572 Dy\n0.816169 0.207741 0.023909 Dy\n0.183831 0.792259 0.976091 Dy\n0.816169 0.792259 0.608428 Dy\n0.646027 0.500000 0.146027 Ni\n0.353973 0.500000 0.853973 Ni\n0.877800 0.877800 0.000000 Ni\n0.122200 0.122200 0.000000 Ni\n0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n",
"nsites": 18,
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"elements": [
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"Ni",
"Sn"
],
"chemical_system": "Dy-Ni-Sn",
"density": 8.800466003756146,
"density_atomic": 0.03938403647163146,
"volume": 457.03796798394444,
"volume_molar": 15.29081653257604,
"formula_full": "Dy12 Ni4 Sn2",
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"formula_anonymous": "AB2C6",
"energy": -93.631506,
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"updated_at": "2021-11-28T01:35:09.284000Z",
"spacegroup": 71
},
{
"id": "mp-1195324",
"created_at": "2022-09-04T14:40:43.792131Z",
"structure_string": "Pr8 Ti4 O20\n1.0\n3.900367 0.000000 0.000000\n0.000000 10.951350 0.000000\n0.000000 0.000000 11.524532\nPr Ti O\n8 4 20\ndirect\n0.250000 0.136754 0.941887 Pr\n0.250000 0.636754 0.558113 Pr\n0.750000 0.863246 0.058113 Pr\n0.750000 0.363246 0.441887 Pr\n0.750000 0.397702 0.780421 Pr\n0.750000 0.897702 0.719579 Pr\n0.250000 0.602298 0.219579 Pr\n0.250000 0.102298 0.280421 Pr\n0.250000 0.188011 0.625105 Ti\n0.250000 0.688011 0.874895 Ti\n0.750000 0.811989 0.374895 Ti\n0.750000 0.311989 0.125105 Ti\n0.250000 0.225183 0.464275 O\n0.250000 0.725183 0.035725 O\n0.750000 0.774817 0.535725 O\n0.750000 0.274817 0.964275 O\n0.250000 0.491550 0.397405 O\n0.250000 0.991550 0.102595 O\n0.750000 0.508450 0.602595 O\n0.750000 0.008450 0.897405 O\n0.250000 0.261873 0.121345 O\n0.250000 0.761873 0.378655 O\n0.750000 0.738127 0.878655 O\n0.750000 0.238127 0.621345 O\n0.250000 0.030247 0.664317 O\n0.250000 0.530247 0.835683 O\n0.750000 0.969753 0.335683 O\n0.750000 0.469753 0.164317 O\n0.250000 0.274041 0.769972 O\n0.250000 0.774041 0.730028 O\n0.750000 0.725959 0.230028 O\n0.750000 0.225959 0.269972 O\n",
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"elements": [
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"density": 5.52785546367732,
"density_atomic": 0.06500601561212205,
"volume": 492.2621344913312,
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"formula_full": "Pr8 Ti4 O20",
"formula_reduced": "Pr2TiO5",
"formula_anonymous": "AB2C5",
"energy": -289.08807768,
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{
"id": "mp-980947",
"created_at": "2022-09-04T14:40:43.795365Z",
"structure_string": "Sr1 Ca1 Hg2\n1.0\n0.000000 3.922430 3.922430\n3.922430 0.000000 3.922430\n3.922430 3.922430 0.000000\nSr Ca Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ca\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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"elements": [
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],
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"density": 7.276273216612097,
"density_atomic": 0.03314090700221892,
"volume": 120.69675702394579,
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"formula_full": "Sr1 Ca1 Hg2",
"formula_reduced": "SrCaHg2",
"formula_anonymous": "ABC2",
"energy": -6.39255594,
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"spacegroup": 225
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{
"id": "mp-849225",
"created_at": "2022-09-04T14:40:43.796839Z",
"structure_string": "Li6 Mn8 B8 O24\n1.0\n6.176225 0.000000 0.000000\n1.101458 9.290213 0.000000\n1.633234 3.643220 8.797010\nLi Mn B O\n6 8 8 24\ndirect\n0.536094 0.871575 0.781423 Li\n0.023036 0.349760 0.783408 Li\n0.463906 0.128425 0.218577 Li\n0.530889 0.370720 0.282637 Li\n0.976964 0.650240 0.216592 Li\n0.469111 0.629280 0.717363 Li\n0.252385 0.045490 0.952484 Mn\n0.747615 0.954510 0.047516 Mn\n0.238042 0.956002 0.555840 Mn\n0.242800 0.452338 0.049837 Mn\n0.761958 0.043998 0.444160 Mn\n0.757200 0.547662 0.950163 Mn\n0.253576 0.559280 0.449016 Mn\n0.746424 0.440720 0.550984 Mn\n0.101545 0.782387 0.891145 B\n0.590374 0.783834 0.383550 B\n0.580080 0.285214 0.883050 B\n0.091700 0.288138 0.376567 B\n0.898455 0.217613 0.108855 B\n0.409626 0.216166 0.616450 B\n0.419920 0.714786 0.116950 B\n0.908300 0.711862 0.623433 B\n0.256209 0.777682 0.771348 O\n0.032254 0.920771 0.909835 O\n0.497015 0.854434 0.995890 O\n0.723682 0.775635 0.259011 O\n0.520189 0.927992 0.397090 O\n0.502985 0.145566 0.004110 O\n0.012253 0.147588 0.483814 O\n0.740534 0.277753 0.771166 O\n0.259811 0.281446 0.264593 O\n0.987747 0.852412 0.516186 O\n0.967746 0.079229 0.090165 O\n0.479811 0.072008 0.602910 O\n0.501662 0.427544 0.892894 O\n0.009773 0.430298 0.385150 O\n0.017373 0.646304 0.003567 O\n0.743791 0.222318 0.228652 O\n0.276318 0.224365 0.740989 O\n0.982627 0.353696 0.996433 O\n0.478463 0.352437 0.494504 O\n0.498338 0.572456 0.107106 O\n0.259466 0.722247 0.228834 O\n0.521537 0.647563 0.505496 O\n0.990227 0.569702 0.614850 O\n0.740189 0.718554 0.735407 O\n",
"nsites": 46,
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"elements": [
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"B",
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],
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"density": 3.1306217608284928,
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"volume": 504.75876136324007,
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"formula_full": "Li6 Mn8 B8 O24",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -370.32213952,
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"spacegroup": 2
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{
"id": "mp-1213907",
"created_at": "2022-09-04T14:40:43.802035Z",
"structure_string": "Ce4 Ga18 Rh6\n1.0\n3.842461 -6.622612 0.000000\n3.842461 6.622612 0.000000\n0.000000 0.000000 9.492928\nCe Ga Rh\n4 18 6\ndirect\n0.997656 0.668452 0.250000 Ce\n0.002344 0.331548 0.750000 Ce\n0.668452 0.997656 0.250000 Ce\n0.331548 0.002344 0.750000 Ce\n0.127305 0.127305 0.250000 Ga\n0.872695 0.872695 0.750000 Ga\n0.001630 0.334181 0.077777 Ga\n0.998370 0.665819 0.922223 Ga\n0.998370 0.665819 0.577777 Ga\n0.334181 0.001630 0.422223 Ga\n0.001630 0.334181 0.422223 Ga\n0.665819 0.998370 0.577777 Ga\n0.665819 0.998370 0.922223 Ga\n0.334181 0.001630 0.077777 Ga\n0.334077 0.334077 0.562402 Ga\n0.665923 0.665923 0.437598 Ga\n0.665923 0.665923 0.062402 Ga\n0.334077 0.334077 0.937598 Ga\n0.338091 0.544426 0.250000 Ga\n0.661909 0.455574 0.750000 Ga\n0.544426 0.338091 0.250000 Ga\n0.455574 0.661909 0.750000 Ga\n0.671054 0.328946 0.000000 Rh\n0.328946 0.671054 0.000000 Rh\n0.328946 0.671054 0.500000 Rh\n0.671054 0.328946 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 28,
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"elements": [
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"Ga",
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],
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"density": 8.361926713238427,
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"volume": 483.1355140514349,
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"formula_full": "Ce4 Ga18 Rh6",
"formula_reduced": "Ce2(Ga3Rh)3",
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"energy": -141.88290785,
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{
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{
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}