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{
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"results": [
{
"id": "mp-686583",
"created_at": "2022-09-04T14:45:06.326459Z",
"structure_string": "Na5 Zr4 Si3 P3 O24\n1.0\n8.130598 -4.560468 0.000000\n8.130598 4.560468 0.000000\n5.572623 0.000000 7.473311\nNa Zr Si P O\n5 4 3 3 24\ndirect\n0.744689 0.744689 0.744689 Na\n0.139651 0.860349 0.500000 Na\n0.500000 0.139651 0.860349 Na\n0.860349 0.500000 0.139651 Na\n0.255311 0.255311 0.255311 Na\n0.899124 0.899124 0.899124 Zr\n0.100876 0.100876 0.100876 Zr\n0.397331 0.397331 0.397331 Zr\n0.602669 0.602669 0.602669 Zr\n0.500000 0.789808 0.210192 Si\n0.789808 0.210192 0.500000 Si\n0.210192 0.500000 0.789808 Si\n0.298157 0.000000 0.701843 P\n0.701843 0.298157 0.000000 P\n0.000000 0.701844 0.298157 P\n0.044127 0.861262 0.259042 O\n0.259042 0.044127 0.861262 O\n0.674100 0.822400 0.029162 O\n0.861262 0.259042 0.044127 O\n0.325900 0.970838 0.177600 O\n0.511740 0.763040 0.391876 O\n0.822400 0.029162 0.674100 O\n0.970838 0.177600 0.325900 O\n0.177600 0.325900 0.970838 O\n0.138738 0.955873 0.740958 O\n0.471801 0.836170 0.686559 O\n0.740958 0.138738 0.955873 O\n0.763040 0.391876 0.511740 O\n0.029162 0.674100 0.822400 O\n0.391876 0.511740 0.763040 O\n0.313441 0.163830 0.528199 O\n0.528199 0.313441 0.163830 O\n0.686559 0.471801 0.836170 O\n0.955873 0.740958 0.138738 O\n0.163830 0.528199 0.313441 O\n0.608124 0.236960 0.488260 O\n0.836170 0.686559 0.471801 O\n0.236960 0.488260 0.608124 O\n0.488260 0.608124 0.236960 O\n",
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"formula_full": "Na5 Zr4 Si3 P3 O24",
"formula_reduced": "Na5Zr4Si3(PO8)3",
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"updated_at": "2021-11-28T01:36:50.504000Z",
"spacegroup": 155
},
{
"id": "mp-551219",
"created_at": "2022-09-04T14:45:06.344521Z",
"structure_string": "Sr4 Mn2 Cu4 S4 O4\n1.0\n-4.211651 4.014845 0.000309\n-3.828288 -4.016248 1.752370\n-0.279800 3.921448 8.375212\nSr Mn Cu S O\n4 2 4 4 4\ndirect\n0.407051 0.000019 0.185901 Sr\n0.907048 0.500017 0.185908 Sr\n0.092955 0.499999 0.814085 Sr\n0.592953 0.999999 0.814092 Sr\n0.499937 0.500059 0.000095 Mn\n0.999964 0.000058 0.000075 Mn\n0.499967 0.250010 0.500015 Cu\n0.999967 0.750008 0.500015 Cu\n0.000028 0.249995 0.499977 Cu\n0.500028 0.749994 0.499977 Cu\n0.174628 0.999980 0.650813 S\n0.674627 0.499985 0.650812 S\n0.325399 0.500000 0.349133 S\n0.825399 0.999995 0.349132 S\n0.250073 0.749972 0.999993 O\n0.750103 0.249944 0.999992 O\n0.749950 0.749996 0.999993 O\n0.249921 0.249970 0.999993 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Cu-Mn-O-S-Sr",
"density": 5.063769154366898,
"density_atomic": 0.06053226176801082,
"volume": 297.3620921184936,
"volume_molar": 9.948646530142529,
"formula_full": "Sr4 Mn2 Cu4 S4 O4",
"formula_reduced": "Sr2MnCu2(SO)2",
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"energy": -109.19447632,
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"updated_at": "2021-11-28T01:36:51.022000Z",
"spacegroup": 139
},
{
"id": "mp-1025906",
"created_at": "2022-09-04T14:45:06.441481Z",
"structure_string": "Mo3 Se4 S2\n1.0\n1.639538 -2.839764 0.000000\n1.639538 2.839764 0.000000\n0.000000 0.000000 30.164817\nMo Se S\n3 4 2\ndirect\n0.000000 0.000000 0.115619 Mo\n0.000000 0.000000 0.578350 Mo\n0.333333 0.666667 0.346961 Mo\n0.000000 0.000000 0.402949 Se\n0.333333 0.666667 0.522324 Se\n0.333333 0.666667 0.634347 Se\n0.000000 0.000000 0.291002 Se\n0.333333 0.666667 0.064694 S\n0.333333 0.666667 0.166594 S\n",
"nsites": 9,
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"elements": [
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"Se",
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],
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"density": 3.9477949031319106,
"density_atomic": 0.032041149082553046,
"volume": 280.8888026085386,
"volume_molar": 18.795021191294165,
"formula_full": "Mo3 Se4 S2",
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"formula_anonymous": "A2B3C4",
"energy": -64.21172121000001,
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"updated_at": "2021-11-28T01:36:47.854000Z",
"spacegroup": 156
},
{
"id": "mp-1224697",
"created_at": "2022-09-04T14:45:06.454755Z",
"structure_string": "Fe2 Ni1\n1.0\n1.258843 -2.180381 0.000000\n1.258843 2.180381 0.000000\n0.000000 0.000000 6.266583\nFe Ni\n2 1\ndirect\n0.333333 0.666667 0.671481 Fe\n0.666667 0.333333 0.328519 Fe\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 3,
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"elements": [
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],
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"density": 8.224540201109791,
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"volume": 34.40049961236216,
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"formula_full": "Fe2 Ni1",
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"updated_at": "2021-11-28T01:36:51.594000Z",
"spacegroup": 164
},
{
"id": "mp-1175654",
"created_at": "2022-09-04T14:45:06.456474Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.906511 -0.161210 1.417074\n2.320618 7.333798 -0.594637\n-0.323585 -0.176366 7.706338\nLi Mn Co O\n9 2 5 16\ndirect\n0.006062 0.129497 0.382296 Li\n0.993938 0.617704 0.870503 Li\n0.497917 0.993022 0.501084 Li\n0.502083 0.498916 0.006978 Li\n0.011155 0.866242 0.613644 Li\n0.988845 0.386356 0.133758 Li\n0.510716 0.749687 0.740689 Li\n0.489284 0.259311 0.250313 Li\n0.500000 0.625843 0.374157 Li\n0.000000 0.000051 0.999949 Mn\n0.500000 0.871560 0.128440 Mn\n0.000000 0.504057 0.495943 Co\n0.500000 0.380340 0.619660 Co\n0.000000 0.747830 0.252170 Co\n0.000000 0.250096 0.749904 Co\n0.500000 0.123382 0.876618 Co\n0.750414 0.981540 0.235459 O\n0.764220 0.491757 0.732735 O\n0.244568 0.870557 0.352543 O\n0.270344 0.356526 0.866321 O\n0.783220 0.733757 0.486093 O\n0.773396 0.243127 0.997768 O\n0.232991 0.605984 0.614940 O\n0.282771 0.113722 0.115003 O\n0.235780 0.267265 0.508243 O\n0.249586 0.764541 0.018460 O\n0.729656 0.133679 0.643474 O\n0.755432 0.647457 0.129443 O\n0.226604 0.002232 0.756873 O\n0.216780 0.513907 0.266243 O\n0.717229 0.884997 0.886278 O\n0.767009 0.385060 0.394016 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.251013236124959,
"density_atomic": 0.11330632682207138,
"volume": 282.4202398710766,
"volume_molar": 5.314920118676836,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.98117001,
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"spacegroup": 5
},
{
"id": "mp-623089",
"created_at": "2022-09-04T14:45:06.457281Z",
"structure_string": "Ca3 Cd3 Pb3\n1.0\n3.936159 -6.817628 0.000000\n3.936159 6.817628 0.000000\n0.000000 0.000000 4.791244\nCa Cd Pb\n3 3 3\ndirect\n0.000000 0.575928 0.500000 Ca\n0.575928 0.000000 0.500000 Ca\n0.424072 0.424072 0.500000 Ca\n0.251016 0.000000 0.000000 Cd\n0.748984 0.748984 0.000000 Cd\n0.000000 0.251016 0.000000 Cd\n0.000000 0.000000 0.500000 Pb\n0.666667 0.333333 0.000000 Pb\n0.333333 0.666667 0.000000 Pb\n",
"nsites": 9,
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"elements": [
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"Cd",
"Pb"
],
"chemical_system": "Ca-Cd-Pb",
"density": 6.968082608939287,
"density_atomic": 0.03499921402615192,
"volume": 257.14863177427554,
"volume_molar": 17.206502853178844,
"formula_full": "Ca3 Cd3 Pb3",
"formula_reduced": "CaCdPb",
"formula_anonymous": "ABC",
"energy": -23.40274179,
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"updated_at": "2021-11-28T01:36:53.379000Z",
"spacegroup": 189
},
{
"id": "mp-756983",
"created_at": "2022-09-04T14:45:06.484673Z",
"structure_string": "Li20 Cu2 Si4 O20\n1.0\n3.068660 15.087281 0.000000\n-3.068660 15.087281 0.000000\n0.000000 0.862065 5.123620\nLi Cu Si O\n20 2 4 20\ndirect\n0.490041 0.490041 0.272087 Li\n0.227087 0.636199 0.901953 Li\n0.636199 0.227087 0.901953 Li\n0.867292 0.867292 0.778435 Li\n0.085801 0.649790 0.246653 Li\n0.649790 0.085801 0.246653 Li\n0.325000 0.325000 0.927891 Li\n0.047957 0.560704 0.603960 Li\n0.560704 0.047957 0.603960 Li\n0.269245 0.269245 0.322307 Li\n0.730755 0.730755 0.677693 Li\n0.952043 0.439296 0.396040 Li\n0.439296 0.952043 0.396040 Li\n0.675000 0.675000 0.072109 Li\n0.350210 0.914199 0.753347 Li\n0.914199 0.350210 0.753347 Li\n0.132708 0.132708 0.221565 Li\n0.772913 0.363801 0.098047 Li\n0.363801 0.772913 0.098047 Li\n0.509959 0.509959 0.727913 Li\n0.963158 0.963158 0.120577 Cu\n0.036842 0.036842 0.879423 Cu\n0.399525 0.399525 0.512499 Si\n0.780588 0.780588 0.131057 Si\n0.219412 0.219412 0.868943 Si\n0.600475 0.600475 0.487501 Si\n0.448876 0.448876 0.610372 O\n0.905264 0.905264 0.052493 O\n0.405061 0.405061 0.189055 O\n0.157054 0.582868 0.626955 O\n0.582868 0.157054 0.626955 O\n0.028872 0.582726 0.220347 O\n0.582726 0.028872 0.220347 O\n0.785759 0.785759 0.810210 O\n0.271038 0.271038 0.720636 O\n0.728962 0.728962 0.279364 O\n0.214241 0.214241 0.189790 O\n0.417274 0.971128 0.779653 O\n0.971128 0.417274 0.779653 O\n0.417132 0.842946 0.373045 O\n0.842946 0.417132 0.373045 O\n0.594939 0.594939 0.810945 O\n0.094736 0.094736 0.947507 O\n0.551124 0.551124 0.389628 O\n0.245806 0.754194 0.000000 O\n0.754194 0.245806 0.000000 O\n",
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],
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"volume": 474.4240093123958,
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"formula_full": "Li20 Cu2 Si4 O20",
"formula_reduced": "Li10Cu(SiO5)2",
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"spacegroup": 12
},
{
"id": "mp-19026",
"created_at": "2022-09-04T14:45:06.725433Z",
"structure_string": "Na8 Fe2 O6\n1.0\n2.918296 5.505229 0.000000\n-2.918296 5.505229 0.000000\n0.000000 3.422319 7.619269\nNa Fe O\n8 2 6\ndirect\n0.724070 0.055132 0.948088 Na\n0.271462 0.953343 0.033817 Na\n0.452318 0.134878 0.629526 Na\n0.898452 0.487824 0.850031 Na\n0.487824 0.898452 0.350031 Na\n0.134878 0.452318 0.129526 Na\n0.953343 0.271462 0.533817 Na\n0.055132 0.724070 0.448088 Na\n0.372012 0.668162 0.745110 Fe\n0.668162 0.372012 0.245110 Fe\n0.120086 0.007199 0.793099 O\n0.684482 0.682379 0.610343 O\n0.682379 0.684482 0.110343 O\n0.007199 0.120086 0.293099 O\n0.363328 0.341271 0.341086 O\n0.341271 0.363328 0.841086 O\n",
"nsites": 16,
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],
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"density": 2.65612677740171,
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"volume": 244.8206412835887,
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"formula_full": "Na8 Fe2 O6",
"formula_reduced": "Na4FeO3",
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"spacegroup": 9
},
{
"id": "mp-674516",
"created_at": "2022-09-04T14:45:06.343115Z",
"structure_string": "Ca3 Zr17 O37\n1.0\n3.159712 0.000023 1.824339\n1.053300 2.978929 1.824268\n-0.488403 -0.344998 73.818478\nCa Zr O\n3 17 37\ndirect\n0.008630 0.008645 0.048707 Ca\n0.012685 0.012679 0.098099 Ca\n0.027234 0.027168 0.945921 Ca\n0.001841 0.001472 0.999748 Zr\n0.978843 0.978702 0.153184 Zr\n0.985156 0.985308 0.202216 Zr\n0.987435 0.987466 0.251882 Zr\n0.988495 0.988504 0.301724 Zr\n0.988550 0.988564 0.351716 Zr\n0.988845 0.988861 0.401672 Zr\n0.989222 0.989254 0.451613 Zr\n0.989635 0.989682 0.501550 Zr\n0.989888 0.989898 0.551515 Zr\n0.990200 0.990179 0.601471 Zr\n0.990088 0.990066 0.651489 Zr\n0.990418 0.990415 0.701437 Zr\n0.991018 0.991018 0.751347 Zr\n0.993653 0.993617 0.800954 Zr\n0.998874 0.998774 0.850177 Zr\n0.001576 0.001521 0.899768 Zr\n0.748934 0.748935 0.037664 O\n0.757150 0.757149 0.086430 O\n0.250793 0.250761 0.162383 O\n0.254173 0.254221 0.211870 O\n0.760237 0.760337 0.135960 O\n0.253472 0.253479 0.261978 O\n0.750604 0.750462 0.187421 O\n0.751837 0.751838 0.237225 O\n0.253974 0.253982 0.311903 O\n0.254162 0.254167 0.361875 O\n0.752717 0.752731 0.287091 O\n0.753562 0.753572 0.336965 O\n0.254489 0.254502 0.411825 O\n0.754175 0.754185 0.386873 O\n0.254634 0.254678 0.461799 O\n0.255013 0.255073 0.511741 O\n0.754354 0.754391 0.436843 O\n0.754603 0.754681 0.486802 O\n0.255133 0.255146 0.561727 O\n0.754813 0.754843 0.536774 O\n0.255520 0.255489 0.611673 O\n0.755148 0.755138 0.586728 O\n0.255239 0.255199 0.661716 O\n0.755086 0.755043 0.636740 O\n0.255853 0.255840 0.711622 O\n0.256740 0.256743 0.761488 O\n0.755228 0.755206 0.686717 O\n0.755568 0.755578 0.736664 O\n0.260062 0.260021 0.810993 O\n0.756912 0.756899 0.786464 O\n0.268994 0.268907 0.859657 O\n0.286494 0.286440 0.907029 O\n0.761651 0.761572 0.835759 O\n0.207384 0.207457 0.968887 O\n0.769632 0.769582 0.884557 O\n0.776963 0.776888 0.933464 O\n0.646410 0.647069 0.003002 O\n",
"nsites": 57,
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"elements": [
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],
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"formula_full": "Ca3 Zr17 O37",
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"formula_anonymous": "A3B17C37",
"energy": -541.56453002,
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