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{
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"results": [
{
"id": "mp-861976",
"created_at": "2022-09-04T14:46:08.931927Z",
"structure_string": "Pa1 Ga1 Fe2\n1.0\n0.000000 3.128844 3.128844\n3.128844 0.000000 3.128844\n3.128844 3.128844 0.000000\nPa Ga Fe\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pa\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750000 Fe\n",
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{
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"structure_string": "Zr4 Si4 O8\n1.0\n-3.150403 3.150403 5.549623\n3.150403 -3.150403 5.549623\n3.150403 3.150403 -5.549623\nZr Si O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Zr\n0.375000 0.625000 0.750000 Zr\n0.375000 0.625000 0.250000 Zr\n0.375000 0.125000 0.750000 Zr\n0.375000 0.125000 0.250000 Si\n0.875000 0.125000 0.750000 Si\n0.875000 0.125000 0.250000 Si\n0.875000 0.625000 0.750000 Si\n0.175252 0.436410 0.261157 O\n0.175252 0.914095 0.738843 O\n0.186410 0.425252 0.761157 O\n0.574748 0.813590 0.238843 O\n0.664095 0.425252 0.238843 O\n0.574748 0.335905 0.761157 O\n0.563590 0.824748 0.738843 O\n0.085905 0.824748 0.261157 O\n",
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"elements": [
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],
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"volume_molar": 8.292521709589641,
"formula_full": "Zr4 Si4 O8",
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},
{
"id": "mp-1210411",
"created_at": "2022-09-04T14:46:11.024617Z",
"structure_string": "Nd46 Mg8 Ir14\n1.0\n5.047535 -8.742588 0.000000\n5.047535 8.742588 0.000000\n0.000000 0.000000 22.702105\nNd Mg Ir\n46 8 14\ndirect\n0.207442 0.414883 0.719185 Nd\n0.207442 0.792558 0.719185 Nd\n0.792558 0.585117 0.219185 Nd\n0.585117 0.792558 0.719185 Nd\n0.792558 0.207442 0.219185 Nd\n0.414883 0.207442 0.219185 Nd\n0.792651 0.585303 0.948108 Nd\n0.792651 0.207349 0.948108 Nd\n0.207349 0.414697 0.448108 Nd\n0.414697 0.207349 0.948108 Nd\n0.207349 0.792651 0.448108 Nd\n0.585303 0.792651 0.448108 Nd\n0.209397 0.418793 0.990894 Nd\n0.209397 0.790603 0.990894 Nd\n0.790603 0.581207 0.490894 Nd\n0.581207 0.790603 0.990894 Nd\n0.790603 0.209397 0.490894 Nd\n0.418793 0.209397 0.490894 Nd\n0.871457 0.742914 0.634941 Nd\n0.871457 0.128543 0.634941 Nd\n0.128543 0.257086 0.134941 Nd\n0.257086 0.128543 0.634941 Nd\n0.128543 0.871457 0.134941 Nd\n0.742914 0.871457 0.134941 Nd\n0.459404 0.918808 0.856093 Nd\n0.459404 0.540596 0.856093 Nd\n0.540596 0.081192 0.356093 Nd\n0.081192 0.540596 0.856093 Nd\n0.540596 0.459404 0.356093 Nd\n0.918808 0.459404 0.356093 Nd\n0.000000 0.000000 0.000307 Nd\n0.000000 0.000000 0.500307 Nd\n0.460524 0.921049 0.585544 Nd\n0.460524 0.539476 0.585544 Nd\n0.539476 0.078951 0.085544 Nd\n0.078951 0.539476 0.585544 Nd\n0.539476 0.460524 0.085544 Nd\n0.921049 0.460524 0.085544 Nd\n0.794529 0.589059 0.781528 Nd\n0.794529 0.205471 0.781528 Nd\n0.205471 0.410941 0.281528 Nd\n0.410941 0.205471 0.781528 Nd\n0.205471 0.794529 0.281528 Nd\n0.589059 0.794529 0.281528 Nd\n0.666667 0.333333 0.645474 Nd\n0.333333 0.666667 0.145474 Nd\n0.000000 0.000000 0.750403 Mg\n0.000000 0.000000 0.250403 Mg\n0.105714 0.211429 0.862892 Mg\n0.105714 0.894286 0.862892 Mg\n0.894286 0.788571 0.362892 Mg\n0.788571 0.894286 0.862892 Mg\n0.894286 0.105714 0.362892 Mg\n0.211429 0.105714 0.362892 Mg\n0.520467 0.040933 0.709489 Ir\n0.520467 0.479533 0.709489 Ir\n0.479533 0.959067 0.209489 Ir\n0.959067 0.479533 0.709489 Ir\n0.479533 0.520467 0.209489 Ir\n0.040933 0.520467 0.209489 Ir\n0.666667 0.333333 0.864528 Ir\n0.333333 0.666667 0.364528 Ir\n0.144603 0.289207 0.563328 Ir\n0.144603 0.855397 0.563328 Ir\n0.855397 0.710793 0.063328 Ir\n0.710793 0.855397 0.563328 Ir\n0.855397 0.144603 0.063328 Ir\n0.289207 0.144603 0.063328 Ir\n",
"nsites": 68,
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"elements": [
"Nd",
"Mg",
"Ir"
],
"chemical_system": "Ir-Mg-Nd",
"density": 7.89038868726969,
"density_atomic": 0.033938562038297954,
"volume": 2003.6205400589877,
"volume_molar": 17.74424253215065,
"formula_full": "Nd46 Mg8 Ir14",
"formula_reduced": "Nd23Mg4Ir7",
"formula_anonymous": "A4B7C23",
"energy": -383.19603986,
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"updated_at": "2021-11-28T01:37:20.137000Z",
"spacegroup": 186
},
{
"id": "mp-866883",
"created_at": "2022-09-04T14:46:11.025367Z",
"structure_string": "Ca8 Sn4 S16\n1.0\n6.883137 0.000000 0.000000\n0.000000 7.340677 0.000000\n0.000000 0.000000 13.551924\nCa Sn S\n8 4 16\ndirect\n0.988922 0.902618 0.855149 Ca\n0.488922 0.597382 0.144851 Ca\n0.011078 0.402618 0.644851 Ca\n0.511078 0.097382 0.355149 Ca\n0.011078 0.097382 0.144851 Ca\n0.511078 0.402618 0.855149 Ca\n0.988922 0.597382 0.355149 Ca\n0.488922 0.902618 0.644851 Ca\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.000000 Sn\n0.810422 0.695819 0.552383 S\n0.310422 0.804181 0.447617 S\n0.189578 0.195819 0.947617 S\n0.689578 0.304181 0.052383 S\n0.189578 0.304181 0.447617 S\n0.689578 0.195819 0.552383 S\n0.810422 0.804181 0.052383 S\n0.310422 0.695819 0.947617 S\n0.117559 0.039684 0.673574 S\n0.617559 0.460316 0.326426 S\n0.882441 0.539684 0.826426 S\n0.382441 0.960316 0.173574 S\n0.882441 0.960316 0.326426 S\n0.382441 0.539684 0.673574 S\n0.117559 0.460316 0.173574 S\n0.617559 0.039684 0.826426 S\n",
"nsites": 28,
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"elements": [
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"volume": 684.7365117614312,
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"formula_full": "Ca8 Sn4 S16",
"formula_reduced": "Ca2SnS4",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:37:24.295000Z",
"spacegroup": 61
},
{
"id": "mp-770474",
"created_at": "2022-09-04T14:46:08.940909Z",
"structure_string": "La4 Ti3 O12\n1.0\n5.575549 0.000000 0.000000\n-0.051476 5.711867 0.000000\n-0.096368 -0.171924 7.968729\nLa Ti O\n4 3 12\ndirect\n0.010641 0.042036 0.268619 La\n0.486953 0.571682 0.273867 La\n0.513047 0.428318 0.726133 La\n0.989359 0.957964 0.731381 La\n0.000000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.083243 0.515028 0.757042 O\n0.215639 0.780516 0.048278 O\n0.177114 0.785542 0.461126 O\n0.276707 0.288685 0.049956 O\n0.283213 0.323043 0.456130 O\n0.407133 0.020947 0.773817 O\n0.592867 0.979053 0.226183 O\n0.716787 0.676957 0.543870 O\n0.723293 0.711315 0.950044 O\n0.822886 0.214458 0.538874 O\n0.784361 0.219484 0.951722 O\n0.916757 0.484972 0.242958 O\n",
"nsites": 19,
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"density": 5.831457776269418,
"density_atomic": 0.07486844620594121,
"volume": 253.77847361405836,
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"formula_full": "La4 Ti3 O12",
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"energy": -173.48787273,
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{
"id": "mp-961649",
"created_at": "2022-09-04T14:46:06.313552Z",
"structure_string": "Zr1 Fe1 Te1\n1.0\n0.000000 3.061458 3.061458\n3.061458 0.000000 3.061458\n3.061458 3.061458 0.000000\nZr Fe Te\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Te\n",
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{
"id": "mp-768921",
"created_at": "2022-09-04T14:46:07.923555Z",
"structure_string": "Li32 B8 O28\n1.0\n9.227358 0.000000 0.000000\n0.000000 7.263655 0.000000\n0.000000 2.575030 8.006874\nLi B O\n32 8 28\ndirect\n0.525543 0.878771 0.931455 Li\n0.541426 0.915846 0.641031 Li\n0.260168 0.891731 0.533237 Li\n0.974457 0.878771 0.431455 Li\n0.059533 0.745000 0.715284 Li\n0.958574 0.915846 0.141031 Li\n0.750022 0.716601 0.569218 Li\n0.239832 0.891731 0.033237 Li\n0.530509 0.577215 0.859956 Li\n0.494942 0.655539 0.523818 Li\n0.440467 0.745000 0.215284 Li\n0.765741 0.498324 0.877105 Li\n0.749978 0.716601 0.069218 Li\n0.265741 0.501676 0.622895 Li\n0.969491 0.577215 0.359956 Li\n0.994942 0.344461 0.976182 Li\n0.005058 0.655539 0.023818 Li\n0.030509 0.422785 0.640044 Li\n0.734259 0.498324 0.377105 Li\n0.250022 0.283399 0.930782 Li\n0.234259 0.501676 0.122895 Li\n0.559533 0.255000 0.784716 Li\n0.505058 0.344461 0.476182 Li\n0.469491 0.422785 0.140044 Li\n0.760168 0.108269 0.966763 Li\n0.249978 0.283399 0.430782 Li\n0.041426 0.084154 0.858969 Li\n0.940467 0.255000 0.284716 Li\n0.025543 0.121229 0.568545 Li\n0.739832 0.108269 0.466763 Li\n0.458574 0.084154 0.358969 Li\n0.474457 0.121229 0.068545 Li\n0.800585 0.907155 0.774104 B\n0.699415 0.907155 0.274104 B\n0.288934 0.691840 0.845480 B\n0.211066 0.691840 0.345480 B\n0.788934 0.308160 0.654520 B\n0.711066 0.308160 0.154520 B\n0.300585 0.092845 0.725896 B\n0.199415 0.092845 0.225896 B\n0.889521 0.893860 0.925601 O\n0.215633 0.893653 0.784395 O\n0.889952 0.893549 0.632174 O\n0.610479 0.893860 0.425601 O\n0.681480 0.760832 0.814340 O\n0.284367 0.893653 0.284395 O\n0.610048 0.893549 0.132174 O\n0.378865 0.667849 0.707635 O\n0.818520 0.760832 0.314340 O\n0.160325 0.550770 0.891426 O\n0.116712 0.671674 0.497159 O\n0.121135 0.667849 0.207635 O\n0.339675 0.550770 0.391426 O\n0.616712 0.328326 0.002841 O\n0.383288 0.671674 0.997159 O\n0.660325 0.449230 0.608574 O\n0.878865 0.332151 0.792365 O\n0.883288 0.328326 0.502841 O\n0.839675 0.449230 0.108574 O\n0.181480 0.239168 0.685660 O\n0.621135 0.332151 0.292365 O\n0.389952 0.106451 0.867826 O\n0.715633 0.106347 0.715605 O\n0.318520 0.239168 0.185660 O\n0.389521 0.106140 0.574399 O\n0.110048 0.106451 0.367826 O\n0.784367 0.106347 0.215605 O\n0.110479 0.106140 0.074399 O\n",
"nsites": 68,
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"density": 2.3410474571821913,
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"volume": 536.6554859359552,
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"formula_full": "Li32 B8 O28",
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"energy": -417.86282343,
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{
"id": "mp-583454",
"created_at": "2022-09-04T14:46:06.277892Z",
"structure_string": "Nb4 Bi4 Pb2 O18\n1.0\n2.828764 -12.683842 0.000000\n2.828764 12.683842 0.000000\n0.000000 0.000000 5.700476\nNb Bi Pb O\n4 4 2 18\ndirect\n0.836416 0.666449 0.231949 Nb\n0.666449 0.836416 0.231949 Nb\n0.333551 0.163584 0.731949 Nb\n0.163584 0.333551 0.731949 Nb\n0.083863 0.485267 0.310899 Bi\n0.514733 0.916137 0.810899 Bi\n0.916137 0.514733 0.810899 Bi\n0.485267 0.083863 0.310899 Bi\n0.754410 0.754410 0.754483 Pb\n0.245590 0.245590 0.254483 Pb\n0.836368 0.521114 0.191891 O\n0.454480 0.594255 0.471932 O\n0.880783 0.056544 0.921441 O\n0.163632 0.478886 0.691891 O\n0.769086 0.266041 0.520470 O\n0.200569 0.200569 0.684351 O\n0.478886 0.163632 0.691891 O\n0.943456 0.119217 0.421441 O\n0.594255 0.454480 0.471932 O\n0.230914 0.733959 0.020470 O\n0.056544 0.880783 0.921441 O\n0.733959 0.230914 0.020470 O\n0.521114 0.836368 0.191891 O\n0.266041 0.769086 0.520470 O\n0.119217 0.943456 0.421441 O\n0.545520 0.405745 0.971932 O\n0.799431 0.799431 0.184351 O\n0.405745 0.545520 0.971932 O\n",
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{
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{
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{
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{
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