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{
"id": "mp-1220265",
"created_at": "2022-09-04T14:47:29.634404Z",
"structure_string": "Nd8 Cd2 Si6 O26\n1.0\n4.828193 -8.362676 0.000000\n4.828193 8.362676 0.000000\n0.000000 0.000000 7.014805\nNd Cd Si O\n8 2 6 26\ndirect\n0.333333 0.666667 0.995793 Nd\n0.666667 0.333333 0.495793 Nd\n0.240906 0.007598 0.747991 Nd\n0.766692 0.759094 0.747991 Nd\n0.992402 0.233308 0.747991 Nd\n0.759094 0.992402 0.247991 Nd\n0.233308 0.240906 0.247991 Nd\n0.007598 0.766692 0.247991 Nd\n0.666667 0.333333 0.992735 Cd\n0.333333 0.666667 0.492735 Cd\n0.029021 0.627601 0.748806 Si\n0.598580 0.970979 0.748806 Si\n0.372399 0.401420 0.748806 Si\n0.970979 0.372399 0.248806 Si\n0.401420 0.029021 0.248806 Si\n0.627601 0.598580 0.248806 Si\n0.128782 0.530433 0.738064 O\n0.401651 0.871218 0.738064 O\n0.469567 0.598349 0.738064 O\n0.871218 0.469567 0.238064 O\n0.598349 0.128782 0.238064 O\n0.530433 0.401651 0.238064 O\n0.098905 0.742678 0.939603 O\n0.643773 0.901095 0.939603 O\n0.257322 0.356227 0.939603 O\n0.901095 0.257322 0.439603 O\n0.356227 0.098905 0.439603 O\n0.742678 0.643773 0.439603 O\n0.924666 0.244574 0.071482 O\n0.319909 0.075334 0.071482 O\n0.755426 0.680091 0.071482 O\n0.075334 0.755426 0.571482 O\n0.680091 0.924666 0.571482 O\n0.244574 0.319909 0.571482 O\n0.000000 0.000000 0.763572 O\n0.000000 0.000000 0.263572 O\n0.834960 0.510412 0.753347 O\n0.675452 0.165040 0.753347 O\n0.489588 0.324548 0.753347 O\n0.165040 0.489588 0.253347 O\n0.324548 0.834960 0.253347 O\n0.510412 0.675452 0.253347 O\n",
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"spacegroup": 173
},
{
"id": "mp-1215192",
"created_at": "2022-09-04T14:47:29.641711Z",
"structure_string": "Zr2 Ti2 Cu2 S8\n1.0\n-3.605577 3.651789 5.123602\n3.605577 -3.651789 5.123602\n3.605577 3.651789 -5.123602\nZr Ti Cu S\n2 2 2 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.377405 0.627405 0.750000 Cu\n0.622595 0.372595 0.250000 Cu\n0.241779 0.741188 0.999409 S\n0.241779 0.242371 0.500591 S\n0.234102 0.748085 0.486017 S\n0.762068 0.748085 0.013983 S\n0.758221 0.258812 0.000591 S\n0.758221 0.757629 0.499409 S\n0.765898 0.251915 0.513983 S\n0.237932 0.251915 0.986017 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.072453125718033,
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"volume": 269.8459029771453,
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"formula_full": "Zr2 Ti2 Cu2 S8",
"formula_reduced": "ZrTiCuS4",
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"energy": -95.30306111,
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"spacegroup": 74
},
{
"id": "mp-2524",
"created_at": "2022-09-04T14:47:29.642557Z",
"structure_string": "Nd1 Ga2\n1.0\n2.142230 -3.710452 0.000000\n2.142230 3.710452 0.000000\n0.000000 0.000000 4.302956\nNd Ga\n1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n",
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"density": 6.886526887311071,
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"volume": 68.40531002552402,
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"formula_full": "Nd1 Ga2",
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"spacegroup": 191
},
{
"id": "mp-642234",
"created_at": "2022-09-04T14:47:29.642962Z",
"structure_string": "Na4 Eu4 P16 O48\n1.0\n13.205469 0.000000 0.000000\n0.000000 7.265351 0.000000\n0.000000 7.178110 9.921721\nNa Eu P O\n4 4 16 48\ndirect\n0.778253 0.565058 0.935437 Na\n0.221747 0.434942 0.064563 Na\n0.278253 0.434942 0.564563 Na\n0.721747 0.565058 0.435437 Na\n0.218092 0.036503 0.976317 Eu\n0.718092 0.963497 0.523683 Eu\n0.781908 0.963497 0.023683 Eu\n0.281908 0.036503 0.476317 Eu\n0.590440 0.929605 0.801627 P\n0.628276 0.157631 0.195409 P\n0.101205 0.505935 0.243726 P\n0.090440 0.070395 0.698373 P\n0.385123 0.613648 0.263983 P\n0.128276 0.842369 0.304591 P\n0.871724 0.157631 0.695409 P\n0.898795 0.494065 0.756274 P\n0.409560 0.070395 0.198373 P\n0.909560 0.929605 0.301627 P\n0.614877 0.386352 0.736017 P\n0.885123 0.386352 0.236017 P\n0.371724 0.842369 0.804591 P\n0.398795 0.505935 0.743726 P\n0.114877 0.613648 0.763983 P\n0.601205 0.494065 0.256274 P\n0.145887 0.404228 0.898292 O\n0.334517 0.298207 0.794915 O\n0.788837 0.175536 0.605526 O\n0.854113 0.595772 0.101708 O\n0.610449 0.861220 0.709182 O\n0.607338 0.308801 0.405447 O\n0.419810 0.796813 0.291130 O\n0.661648 0.843392 0.917984 O\n0.478170 0.850329 0.866747 O\n0.367226 0.024566 0.655777 O\n0.110449 0.138780 0.790818 O\n0.080190 0.796813 0.791130 O\n0.645887 0.595772 0.601708 O\n0.919810 0.203187 0.208870 O\n0.132774 0.024566 0.155777 O\n0.632774 0.975434 0.344223 O\n0.624735 0.406057 0.165290 O\n0.521830 0.149671 0.133253 O\n0.392662 0.691199 0.594553 O\n0.838352 0.843392 0.417984 O\n0.665483 0.701793 0.205085 O\n0.986468 0.424523 0.291773 O\n0.354113 0.404228 0.398292 O\n0.834517 0.701793 0.705085 O\n0.288837 0.824464 0.894474 O\n0.189648 0.716019 0.650776 O\n0.338352 0.156608 0.082016 O\n0.107338 0.691199 0.094553 O\n0.867226 0.975434 0.844223 O\n0.165483 0.298207 0.294915 O\n0.389551 0.138780 0.290818 O\n0.211163 0.824464 0.394474 O\n0.486468 0.575477 0.208227 O\n0.875265 0.406057 0.665290 O\n0.013532 0.575477 0.708227 O\n0.124735 0.593943 0.334710 O\n0.892662 0.308801 0.905447 O\n0.689648 0.283981 0.849224 O\n0.021830 0.850329 0.366747 O\n0.711163 0.175536 0.105526 O\n0.375265 0.593943 0.834710 O\n0.978170 0.149671 0.633253 O\n0.889551 0.861220 0.209182 O\n0.161648 0.156608 0.582016 O\n0.810352 0.283981 0.349224 O\n0.513532 0.424523 0.791773 O\n0.310352 0.716019 0.150776 O\n0.580190 0.203187 0.708870 O\n",
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"elements": [
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],
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"density": 3.4249404609684295,
"density_atomic": 0.07563713242082244,
"volume": 951.9134014681239,
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"formula_full": "Na4 Eu4 P16 O48",
"formula_reduced": "NaEu(PO3)4",
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"energy": -571.5926694,
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"spacegroup": 14
},
{
"id": "mp-1022631",
"created_at": "2022-09-04T14:39:08.840225Z",
"structure_string": "Y2 Mg12 B2\n1.0\n4.750320 0.000000 0.000000\n0.000000 6.324750 0.000000\n0.000000 0.000000 11.486434\nY Mg B\n2 12 2\ndirect\n0.000000 0.500000 0.306461 Y\n0.000000 0.000000 0.806461 Y\n0.000000 0.742972 0.075674 Mg\n0.000000 0.257028 0.075674 Mg\n0.000000 0.000000 0.334917 Mg\n0.500000 0.246202 0.421722 Mg\n0.500000 0.753798 0.421722 Mg\n0.500000 0.000000 0.173323 Mg\n0.000000 0.242972 0.575674 Mg\n0.000000 0.757028 0.575674 Mg\n0.000000 0.500000 0.834917 Mg\n0.500000 0.746202 0.921722 Mg\n0.500000 0.253798 0.921722 Mg\n0.500000 0.500000 0.673323 Mg\n0.500000 0.500000 0.190506 B\n0.500000 0.000000 0.690506 B\n",
"nsites": 16,
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"elements": [
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"Mg",
"B"
],
"chemical_system": "B-Mg-Y",
"density": 2.362990679836664,
"density_atomic": 0.0463626798501782,
"volume": 345.1051589706263,
"volume_molar": 12.98919902702055,
"formula_full": "Y2 Mg12 B2",
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},
{
"id": "mp-1174372",
"created_at": "2022-09-04T14:39:08.841181Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.456635 4.914181 0.000000\n-1.456635 4.914181 0.000000\n0.000000 1.630595 17.548374\nLi Mn Co O\n8 2 4 14\ndirect\n0.289262 0.289262 0.924203 Li\n0.850816 0.850816 0.785504 Li\n0.432397 0.432397 0.635170 Li\n0.992564 0.992564 0.496358 Li\n0.577297 0.577297 0.359728 Li\n0.147971 0.147971 0.221114 Li\n0.710871 0.710871 0.078058 Li\n0.279046 0.279046 0.427719 Li\n0.999533 0.999533 0.000753 Mn\n0.144122 0.144122 0.712259 Mn\n0.569891 0.569891 0.855891 Co\n0.710697 0.710697 0.557275 Co\n0.859865 0.859865 0.292800 Co\n0.433127 0.433127 0.148548 Co\n0.374901 0.374901 0.034980 O\n0.932695 0.932695 0.901470 O\n0.515613 0.515613 0.742566 O\n0.084925 0.084925 0.611489 O\n0.636454 0.636454 0.468379 O\n0.231101 0.231101 0.318301 O\n0.800273 0.800273 0.187568 O\n0.207669 0.207669 0.814806 O\n0.767653 0.767653 0.681577 O\n0.343541 0.343541 0.537433 O\n0.923209 0.923209 0.380524 O\n0.493831 0.493831 0.252219 O\n0.065261 0.065261 0.102614 O\n0.625417 0.625417 0.970693 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "mp-1080205",
"created_at": "2022-09-04T14:39:08.841387Z",
"structure_string": "K4 Mn4 O8\n1.0\n-3.207382 3.207382 5.362380\n3.207382 -3.207382 5.362380\n3.207382 3.207382 -5.362380\nK Mn O\n4 4 8\ndirect\n0.375000 0.125000 0.250000 K\n0.875000 0.125000 0.750000 K\n0.875000 0.625000 0.750000 K\n0.875000 0.125000 0.250000 K\n0.375000 0.625000 0.750000 Mn\n0.375000 0.125000 0.750000 Mn\n0.375000 0.625000 0.250000 Mn\n0.875000 0.625000 0.250000 Mn\n0.188196 0.379654 0.808542 O\n0.620346 0.428888 0.808542 O\n0.620346 0.811804 0.191458 O\n0.571112 0.379654 0.191458 O\n0.129654 0.821112 0.691458 O\n0.561804 0.870346 0.691458 O\n0.178888 0.870346 0.308542 O\n0.129654 0.438196 0.308542 O\n",
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"formula_full": "K4 Mn4 O8",
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{
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{
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