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{
"id": "mp-1209703",
"created_at": "2022-09-04T14:43:08.115848Z",
"structure_string": "Pr4 B8 Ir8\n1.0\n-4.641304 -4.645341 0.000000\n-4.641304 4.645341 0.000000\n4.641304 0.000000 -7.045962\nPr B Ir\n4 8 8\ndirect\n0.625000 0.875000 0.750000 Pr\n0.125000 0.875000 0.750000 Pr\n0.125000 0.375000 0.250000 Pr\n0.125000 0.875000 0.250000 Pr\n0.391328 0.254667 0.785771 B\n0.394443 0.531104 0.785771 B\n0.745333 0.608672 0.214229 B\n0.858672 0.495333 0.714229 B\n0.468896 0.605557 0.214229 B\n0.855557 0.218896 0.714229 B\n0.504667 0.141328 0.285771 B\n0.781104 0.144443 0.285771 B\n0.181174 0.467750 0.936800 Ir\n0.755626 0.469050 0.936800 Ir\n0.532250 0.818826 0.063200 Ir\n0.068826 0.282250 0.563200 Ir\n0.530950 0.244374 0.063200 Ir\n0.494374 0.280950 0.563200 Ir\n0.717750 0.931174 0.436800 Ir\n0.719050 0.505626 0.436800 Ir\n",
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{
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"structure_string": "Li2 Ti2 P8 O24\n1.0\n13.827145 0.000000 0.000000\n0.000000 5.154954 0.000000\n0.000000 0.572149 7.109892\nLi Ti P O\n2 2 8 24\ndirect\n0.012617 0.424194 0.116396 Li\n0.512617 0.575806 0.883604 Li\n0.236026 0.490774 0.512256 Ti\n0.736026 0.509226 0.487744 Ti\n0.095339 0.964377 0.554679 P\n0.377319 0.015490 0.456623 P\n0.671386 0.860954 0.091688 P\n0.321214 0.778439 0.112132 P\n0.821214 0.221561 0.887868 P\n0.171386 0.139046 0.908312 P\n0.877319 0.984510 0.543377 P\n0.595339 0.035623 0.445321 P\n0.261434 0.947906 0.953708 O\n0.105639 0.959622 0.779593 O\n0.862269 0.990812 0.765831 O\n0.614051 0.811196 0.922243 O\n0.488163 0.926688 0.487560 O\n0.661282 0.833707 0.538018 O\n0.318602 0.808403 0.563661 O\n0.102740 0.691320 0.496445 O\n0.867051 0.709894 0.488922 O\n0.252708 0.613145 0.236965 O\n0.710036 0.629904 0.213580 O\n0.401276 0.647353 0.017636 O\n0.901276 0.352647 0.982364 O\n0.210036 0.370096 0.786420 O\n0.752708 0.386855 0.763035 O\n0.367051 0.290106 0.511078 O\n0.602740 0.308680 0.503555 O\n0.818602 0.191597 0.436339 O\n0.161282 0.166293 0.461982 O\n0.988163 0.073312 0.512440 O\n0.114051 0.188804 0.077757 O\n0.362269 0.009188 0.234169 O\n0.605639 0.040378 0.220407 O\n0.761434 0.052094 0.046292 O\n",
"nsites": 36,
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"elements": [
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"formula_full": "Li2 Ti2 P8 O24",
"formula_reduced": "LiTi(PO3)4",
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"spacegroup": 4
},
{
"id": "mp-1208322",
"created_at": "2022-09-04T14:43:08.120963Z",
"structure_string": "Te4 Xe1 O4 F20\n1.0\n5.710998 0.000000 0.000000\n-0.191448 8.845129 0.000000\n-1.455020 -3.603511 9.814529\nTe Xe O F\n4 1 4 20\ndirect\n0.262566 0.099574 0.741097 Te\n0.737434 0.900426 0.258903 Te\n0.227027 0.392621 0.251827 Te\n0.772973 0.607379 0.748173 Te\n0.000000 0.000000 0.000000 Xe\n0.764417 0.033342 0.148976 O\n0.235583 0.966658 0.851024 O\n0.262853 0.169818 0.149901 O\n0.737147 0.830182 0.850099 O\n0.131646 0.270812 0.864315 F\n0.868354 0.729188 0.135685 F\n0.084310 0.335433 0.379968 F\n0.915690 0.664567 0.620032 F\n0.301302 0.228902 0.637157 F\n0.698698 0.771098 0.362843 F\n0.927951 0.385615 0.148820 F\n0.072049 0.614385 0.851180 F\n0.609211 0.068930 0.384252 F\n0.390789 0.931070 0.615748 F\n0.371440 0.464514 0.131874 F\n0.628560 0.535486 0.868126 F\n0.526688 0.401472 0.352777 F\n0.473312 0.598528 0.647223 F\n0.042354 0.969339 0.357125 F\n0.957646 0.030661 0.642875 F\n0.431508 0.823712 0.162926 F\n0.568492 0.176288 0.837074 F\n0.194377 0.607222 0.352921 F\n0.805623 0.392778 0.647079 F\n",
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],
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"density_atomic": 0.058494139437727334,
"volume": 495.7761628559952,
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"formula_full": "Te4 Xe1 O4 F20",
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{
"id": "mp-1178904",
"created_at": "2022-09-04T14:43:08.122893Z",
"structure_string": "V4 Cu2 P4 O30\n1.0\n6.277683 0.000000 0.000000\n-0.852210 7.554555 0.000000\n-0.207672 -3.140079 12.197346\nV Cu P O\n4 2 4 30\ndirect\n0.238225 0.408863 0.612661 V\n0.761775 0.591137 0.387339 V\n0.757800 0.565343 0.885438 V\n0.242200 0.434657 0.114562 V\n0.890947 0.008456 0.592475 Cu\n0.109053 0.991544 0.407525 Cu\n0.747394 0.494523 0.624344 P\n0.252606 0.505477 0.375656 P\n0.247360 0.493304 0.874333 P\n0.752640 0.506696 0.125667 P\n0.744896 0.955244 0.920421 O\n0.255104 0.044756 0.079579 O\n0.727073 0.347635 0.856286 O\n0.272927 0.652365 0.143714 O\n0.065950 0.619503 0.890868 O\n0.934050 0.380497 0.109132 O\n0.464135 0.618892 0.893919 O\n0.535865 0.381108 0.106081 O\n0.262655 0.628419 0.645940 O\n0.737345 0.371581 0.354060 O\n0.532034 0.366590 0.602325 O\n0.467966 0.633410 0.397675 O\n0.760507 0.616243 0.743413 O\n0.239493 0.383757 0.256587 O\n0.636824 0.963754 0.648417 O\n0.363176 0.036246 0.351583 O\n0.925491 0.050769 0.736180 O\n0.074509 0.949231 0.263820 O\n0.161559 0.085231 0.554177 O\n0.838441 0.914769 0.445823 O\n0.227037 0.374915 0.452565 O\n0.772963 0.625085 0.547435 O\n0.924647 0.364785 0.605942 O\n0.075353 0.635215 0.394058 O\n0.233640 0.364894 0.757278 O\n0.766360 0.635106 0.242722 O\n0.771931 0.629386 0.043103 O\n0.228069 0.370614 0.956897 O\n0.588894 0.990871 0.874195 O\n0.411106 0.009129 0.125805 O\n",
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"formula_full": "V4 Cu2 P4 O30",
"formula_reduced": "V2CuP2O15",
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"energy": -270.11434692,
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},
{
"id": "mp-972630",
"created_at": "2022-09-04T14:43:10.254623Z",
"structure_string": "Sm1 Er1 Zn2\n1.0\n0.000000 3.593411 3.593411\n3.593411 0.000000 3.593411\n3.593411 3.593411 0.000000\nSm Er Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Er\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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"elements": [
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"density": 8.024165205550393,
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"formula_full": "Sm1 Er1 Zn2",
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"updated_at": "2021-11-28T01:36:08.065000Z",
"spacegroup": 225
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{
"id": "mp-1199536",
"created_at": "2022-09-04T14:43:07.867890Z",
"structure_string": "Sn4 Mo4 H24 C8 O16\n1.0\n7.380515 0.000000 0.000000\n0.000000 7.443991 0.000000\n0.000000 0.000000 13.731880\nSn Mo H C O\n4 4 24 8 16\ndirect\n0.725916 0.750000 0.372653 Sn\n0.774084 0.750000 0.872653 Sn\n0.274084 0.250000 0.627347 Sn\n0.225916 0.250000 0.127347 Sn\n0.565297 0.250000 0.385501 Mo\n0.934703 0.250000 0.885501 Mo\n0.434703 0.750000 0.614499 Mo\n0.065297 0.750000 0.114499 Mo\n0.966464 0.750000 0.518422 H\n0.533536 0.750000 0.018422 H\n0.033536 0.250000 0.481578 H\n0.466464 0.250000 0.981578 H\n0.059175 0.870691 0.416412 H\n0.440825 0.629309 0.916412 H\n0.940825 0.370691 0.583588 H\n0.559175 0.129309 0.083588 H\n0.940825 0.129309 0.583588 H\n0.559175 0.370691 0.083588 H\n0.059175 0.629309 0.416412 H\n0.440825 0.870691 0.916412 H\n0.384312 0.750000 0.311651 H\n0.115688 0.750000 0.811651 H\n0.615688 0.250000 0.688349 H\n0.884312 0.250000 0.188349 H\n0.521213 0.629154 0.225312 H\n0.978787 0.870846 0.725312 H\n0.478787 0.129154 0.774688 H\n0.021213 0.370846 0.274688 H\n0.478787 0.370846 0.774688 H\n0.021213 0.129154 0.274688 H\n0.521213 0.870846 0.225312 H\n0.978787 0.629154 0.725312 H\n0.986176 0.750000 0.439428 C\n0.513824 0.750000 0.939428 C\n0.013824 0.250000 0.560572 C\n0.486176 0.250000 0.060572 C\n0.511094 0.750000 0.270145 C\n0.988906 0.750000 0.770145 C\n0.488906 0.250000 0.729855 C\n0.011094 0.250000 0.229855 C\n0.705766 0.448146 0.382357 O\n0.794234 0.051854 0.882357 O\n0.294234 0.948146 0.617643 O\n0.205766 0.551854 0.117643 O\n0.294234 0.551854 0.617643 O\n0.205766 0.948146 0.117643 O\n0.705766 0.051854 0.382357 O\n0.794234 0.448146 0.882357 O\n0.432571 0.250000 0.496491 O\n0.067429 0.250000 0.996491 O\n0.567429 0.750000 0.503509 O\n0.932571 0.750000 0.003509 O\n0.419582 0.250000 0.283318 O\n0.080418 0.250000 0.783318 O\n0.580418 0.750000 0.716682 O\n0.919582 0.750000 0.216682 O\n",
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"formula_full": "Sn4 Mo4 H24 C8 O16",
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{
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"structure_string": "Dy12 Co5 Sn1\n1.0\n4.732122 4.762177 4.958666\n4.732122 -4.762177 -4.958666\n-4.732122 4.762177 -4.958666\nDy Co Sn\n12 5 1\ndirect\n0.471653 0.287961 0.183692 Dy\n0.104269 0.287961 0.816308 Dy\n0.895731 0.712039 0.183692 Dy\n0.528347 0.712039 0.816308 Dy\n0.303625 0.617431 0.313806 Dy\n0.303625 0.989820 0.686194 Dy\n0.696375 0.382569 0.686194 Dy\n0.696375 0.010180 0.313806 Dy\n0.195875 0.212274 0.408149 Dy\n0.804125 0.787726 0.591851 Dy\n0.195875 0.787726 0.983600 Dy\n0.804125 0.212274 0.016400 Dy\n0.500000 0.612914 0.112914 Co\n0.500000 0.387086 0.887086 Co\n0.377915 0.000000 0.377915 Co\n0.622085 0.000000 0.622085 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Sn\n",
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{
"id": "mp-1179735",
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"structure_string": "Rh4 N12 Cl24 O4\n1.0\n6.910900 0.000000 0.000000\n0.000000 11.803874 0.000000\n0.000000 0.000000 13.667397\nRh N Cl O\n4 12 24 4\ndirect\n0.250000 0.730334 0.595415 Rh\n0.250000 0.230334 0.904585 Rh\n0.750000 0.269666 0.404585 Rh\n0.750000 0.769666 0.095415 Rh\n0.250000 0.973205 0.031997 N\n0.250000 0.473205 0.468003 N\n0.750000 0.026795 0.968003 N\n0.750000 0.526795 0.531997 N\n0.250000 0.501705 0.797159 N\n0.250000 0.001705 0.702841 N\n0.750000 0.498295 0.202841 N\n0.750000 0.998295 0.297159 N\n0.250000 0.607770 0.129501 N\n0.250000 0.107770 0.370499 N\n0.750000 0.392230 0.870499 N\n0.750000 0.892230 0.629501 N\n0.250000 0.873967 0.741952 Cl\n0.250000 0.373967 0.758048 Cl\n0.750000 0.126033 0.258048 Cl\n0.750000 0.626033 0.241952 Cl\n0.250000 0.604737 0.455345 Cl\n0.250000 0.104737 0.044655 Cl\n0.750000 0.395263 0.544655 Cl\n0.750000 0.895263 0.955345 Cl\n0.012821 0.627455 0.673270 Cl\n0.487179 0.127455 0.826730 Cl\n0.512821 0.372545 0.326730 Cl\n0.987179 0.872545 0.173270 Cl\n0.987179 0.372545 0.326730 Cl\n0.512821 0.872545 0.173270 Cl\n0.487179 0.627455 0.673270 Cl\n0.012821 0.127455 0.826730 Cl\n0.012717 0.842040 0.514444 Cl\n0.487283 0.342040 0.985556 Cl\n0.512717 0.157960 0.485556 Cl\n0.987283 0.657960 0.014444 Cl\n0.987283 0.157960 0.485556 Cl\n0.512717 0.657960 0.014444 Cl\n0.487283 0.842040 0.514444 Cl\n0.012717 0.342040 0.985556 Cl\n0.250000 0.013081 0.354929 O\n0.250000 0.513081 0.145071 O\n0.750000 0.986919 0.645071 O\n0.750000 0.486919 0.854929 O\n",
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{
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