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{
"id": "mp-1232195",
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"structure_string": "Dy6 Mg6 S18\n1.0\n6.676770 0.000000 0.000000\n-3.338385 5.782253 0.000000\n0.000000 0.000000 18.130227\nDy Mg S\n6 6 18\ndirect\n0.000000 0.000000 0.346157 Dy\n0.000000 0.000000 0.653843 Dy\n0.666667 0.333333 0.679490 Dy\n0.666667 0.333333 0.987176 Dy\n0.333333 0.666667 0.012824 Dy\n0.333333 0.666667 0.320510 Dy\n0.000000 0.000000 0.154228 Mg\n0.000000 0.000000 0.845772 Mg\n0.666667 0.333333 0.487561 Mg\n0.666667 0.333333 0.179105 Mg\n0.333333 0.666667 0.820895 Mg\n0.333333 0.666667 0.512439 Mg\n0.981554 0.343145 0.580268 S\n0.018446 0.656855 0.419732 S\n0.656855 0.638408 0.580268 S\n0.343145 0.361592 0.419732 S\n0.361592 0.018446 0.580268 S\n0.638408 0.981554 0.419732 S\n0.648221 0.676478 0.913601 S\n0.685113 0.990188 0.753065 S\n0.323522 0.971741 0.913601 S\n0.009812 0.694925 0.753065 S\n0.028259 0.351779 0.913601 S\n0.305075 0.314887 0.753065 S\n0.314887 0.009812 0.246935 S\n0.351779 0.323522 0.086399 S\n0.990188 0.305075 0.246935 S\n0.676478 0.028259 0.086399 S\n0.694925 0.685113 0.246935 S\n0.971741 0.648221 0.086399 S\n",
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{
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"structure_string": "Mn1 Cr1 N2\n1.0\n2.755791 0.020302 0.001714\n1.338155 5.152221 0.259594\n-0.121269 14.944155 3.110960\nMn Cr N\n1 1 2\ndirect\n0.999976 0.750059 0.084261 Mn\n0.000117 0.749804 0.250324 Cr\n0.000083 0.749635 0.500905 N\n0.999825 0.750401 0.664511 N\n",
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{
"id": "mp-649084",
"created_at": "2022-09-04T14:47:21.116342Z",
"structure_string": "Sr4 B16 Ru14\n1.0\n6.467351 0.000000 0.000000\n0.000000 6.467351 0.000000\n0.000000 0.000000 10.213335\nSr B Ru\n4 16 14\ndirect\n0.731827 0.890528 0.000000 Sr\n0.109472 0.731827 0.500000 Sr\n0.890528 0.268173 0.500000 Sr\n0.268173 0.109472 0.000000 Sr\n0.500000 0.000000 0.588559 B\n0.500000 0.000000 0.411441 B\n0.897788 0.275934 0.169019 B\n0.102212 0.724066 0.830981 B\n0.500000 0.500000 0.340711 B\n0.500000 0.500000 0.840711 B\n0.275934 0.102212 0.669019 B\n0.102212 0.724066 0.169019 B\n0.275934 0.102212 0.330981 B\n0.897788 0.275934 0.830981 B\n0.500000 0.500000 0.659289 B\n0.500000 0.500000 0.159289 B\n0.000000 0.500000 0.911441 B\n0.724066 0.897788 0.669019 B\n0.724066 0.897788 0.330981 B\n0.000000 0.500000 0.088559 B\n0.205683 0.394394 0.756182 Ru\n0.406543 0.287445 0.500000 Ru\n0.394394 0.794317 0.256182 Ru\n0.205683 0.394394 0.243818 Ru\n0.593457 0.712555 0.500000 Ru\n0.605606 0.205683 0.743818 Ru\n0.287445 0.593457 0.000000 Ru\n0.712555 0.406543 0.000000 Ru\n0.794317 0.605606 0.243818 Ru\n0.794317 0.605606 0.756182 Ru\n0.394394 0.794317 0.743818 Ru\n0.000000 0.000000 0.250000 Ru\n0.605606 0.205683 0.256182 Ru\n0.000000 0.000000 0.750000 Ru\n",
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"elements": [
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"density": 7.5349456378758815,
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"volume": 427.1893734605945,
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"formula_full": "Sr4 B16 Ru14",
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"energy": -256.41658016,
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{
"id": "mp-12951",
"created_at": "2022-09-04T14:47:20.214312Z",
"structure_string": "Zr2 Ga2 Au2\n1.0\n2.199587 -3.809797 0.000000\n2.199587 3.809797 0.000000\n0.000000 0.000000 6.779665\nZr Ga Au\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.666667 0.333333 0.215135 Ga\n0.666667 0.333333 0.784865 Ga\n0.333333 0.666667 0.715008 Au\n0.333333 0.666667 0.284992 Au\n",
"nsites": 6,
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"formula_full": "Zr2 Ga2 Au2",
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"formula_anonymous": "ABC",
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"spacegroup": 187
},
{
"id": "mp-1029422",
"created_at": "2022-09-04T14:47:20.223061Z",
"structure_string": "Nb2 Zn4 N6\n1.0\n2.905478 -4.953173 0.000000\n2.905478 4.953173 0.000000\n0.000000 0.000000 5.441502\nNb Zn N\n2 4 6\ndirect\n0.330106 0.330106 0.513120 Nb\n0.669894 0.669894 0.013120 Nb\n0.666416 0.008929 0.503008 Zn\n0.008929 0.666416 0.503008 Zn\n0.333584 0.991071 0.003008 Zn\n0.991071 0.333584 0.003008 Zn\n0.670491 0.990174 0.124909 N\n0.990174 0.670491 0.124909 N\n0.329509 0.009826 0.624909 N\n0.009826 0.329509 0.624909 N\n0.343683 0.343683 0.143044 N\n0.656317 0.656317 0.643044 N\n",
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"Zn",
"N"
],
"chemical_system": "N-Nb-Zn",
"density": 5.6349941339729535,
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"volume": 156.6209583477165,
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"formula_full": "Nb2 Zn4 N6",
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"formula_anonymous": "AB2C3",
"energy": -82.22052241,
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{
"id": "mp-776730",
"created_at": "2022-09-04T14:47:20.224105Z",
"structure_string": "Li16 Fe8 F40\n1.0\n5.490406 0.000000 0.000000\n0.000000 7.224562 0.000000\n0.000000 0.000000 19.199669\nLi Fe F\n16 8 40\ndirect\n0.500000 0.102618 0.653324 Li\n0.000000 0.193551 0.082890 Li\n0.000000 0.264938 0.735519 Li\n0.500000 0.201041 0.516003 Li\n0.500000 0.298959 0.016003 Li\n0.000000 0.235062 0.235519 Li\n0.000000 0.306449 0.582890 Li\n0.500000 0.397382 0.153324 Li\n0.500000 0.602618 0.846676 Li\n0.000000 0.693551 0.417110 Li\n0.000000 0.764938 0.764481 Li\n0.500000 0.701041 0.983997 Li\n0.500000 0.798959 0.483997 Li\n0.000000 0.735062 0.264481 Li\n0.000000 0.806449 0.917110 Li\n0.500000 0.897382 0.346676 Li\n0.500000 0.010113 0.843124 Fe\n0.000000 0.127321 0.397256 Fe\n0.000000 0.372679 0.897256 Fe\n0.500000 0.489887 0.343124 Fe\n0.500000 0.510113 0.656876 Fe\n0.000000 0.627321 0.102744 Fe\n0.000000 0.872679 0.602744 Fe\n0.500000 0.989887 0.156876 Fe\n0.000000 0.019165 0.303427 F\n0.260196 0.042658 0.572897 F\n0.739804 0.042658 0.572897 F\n0.500000 0.069949 0.061068 F\n0.758210 0.177550 0.165014 F\n0.241790 0.177550 0.165014 F\n0.500000 0.052330 0.746579 F\n0.251160 0.204609 0.858515 F\n0.748840 0.204609 0.858515 F\n0.000000 0.227541 0.981582 F\n0.000000 0.272459 0.481582 F\n0.251160 0.295391 0.358515 F\n0.748840 0.295391 0.358515 F\n0.500000 0.447670 0.246579 F\n0.241790 0.322450 0.665014 F\n0.758210 0.322450 0.665014 F\n0.500000 0.430051 0.561068 F\n0.260196 0.457342 0.072897 F\n0.739804 0.457342 0.072897 F\n0.000000 0.480835 0.803427 F\n0.000000 0.519165 0.196573 F\n0.260196 0.542658 0.927103 F\n0.739804 0.542658 0.927103 F\n0.500000 0.569949 0.438932 F\n0.241790 0.677550 0.334986 F\n0.758210 0.677550 0.334986 F\n0.500000 0.552330 0.753421 F\n0.251160 0.704609 0.641485 F\n0.748840 0.704609 0.641485 F\n0.000000 0.727541 0.518418 F\n0.000000 0.772459 0.018418 F\n0.251160 0.795391 0.141485 F\n0.748840 0.795391 0.141485 F\n0.500000 0.947670 0.253421 F\n0.241790 0.822450 0.834986 F\n0.758210 0.822450 0.834986 F\n0.500000 0.930051 0.938932 F\n0.260196 0.957342 0.427103 F\n0.739804 0.957342 0.427103 F\n0.000000 0.980835 0.696573 F\n",
"nsites": 64,
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"formula_full": "Li16 Fe8 F40",
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{
"id": "mp-776216",
"created_at": "2022-09-04T14:47:20.229197Z",
"structure_string": "Al2 Co2 O6\n1.0\n-2.267721 4.298050 0.037601\n-3.140513 -4.299535 0.114645\n-2.383909 1.554244 4.068207\nAl Co O\n2 2 6\ndirect\n0.308940 0.455898 0.844867 Al\n0.699758 0.549023 0.150701 Al\n0.304229 0.947692 0.344651 Co\n0.698048 0.064874 0.662270 Co\n0.799533 0.737020 0.757677 O\n0.811614 0.256345 0.956236 O\n0.490377 0.733019 0.434746 O\n0.501269 0.273064 0.562799 O\n0.188624 0.735522 0.040019 O\n0.197609 0.247542 0.246033 O\n",
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"formula_full": "Al2 Co2 O6",
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{
"id": "mp-30755",
"created_at": "2022-09-04T14:47:20.236698Z",
"structure_string": "La4 Sn10 Rh6\n1.0\n-3.236818 5.483594 6.533198\n3.236818 -5.483594 6.533198\n3.236818 5.483594 -6.533198\nLa Sn Rh\n4 10 6\ndirect\n0.915103 0.143865 0.771238 La\n0.084897 0.856135 0.228762 La\n0.627373 0.356135 0.271238 La\n0.372627 0.643865 0.728762 La\n0.580248 0.912822 0.667426 Sn\n0.245397 0.412822 0.832574 Sn\n0.419752 0.087178 0.332574 Sn\n0.754603 0.587178 0.167426 Sn\n0.000000 0.250000 0.250000 Sn\n0.000000 0.750000 0.750000 Sn\n0.721446 0.971446 0.250000 Sn\n0.278554 0.528554 0.250000 Sn\n0.278554 0.028554 0.750000 Sn\n0.721446 0.471446 0.750000 Sn\n0.246008 0.141237 0.104771 Rh\n0.963534 0.358763 0.604771 Rh\n0.036466 0.641237 0.395229 Rh\n0.753992 0.858763 0.895229 Rh\n0.500000 0.250000 0.750000 Rh\n0.500000 0.750000 0.250000 Rh\n",
"nsites": 20,
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{
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