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{
"id": "mp-570811",
"created_at": "2022-09-04T14:41:12.167169Z",
"structure_string": "Pr2 Re4\n1.0\n0.000000 3.919169 3.919169\n3.919169 0.000000 3.919169\n3.919169 3.919169 0.000000\nPr Re\n2 4\ndirect\n0.500000 0.500000 0.500000 Pr\n0.750000 0.750000 0.750000 Pr\n0.125000 0.125000 0.625000 Re\n0.125000 0.125000 0.125000 Re\n0.125000 0.625000 0.125000 Re\n0.625000 0.125000 0.125000 Re\n",
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{
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"created_at": "2022-09-04T14:41:11.996710Z",
"structure_string": "Ag4 H16 C8 S8 N12\n1.0\n4.155343 0.000000 -1.765784\n-4.015951 0.000000 -7.927183\n0.000000 17.086854 0.000000\nAg H C S N\n4 16 8 8 12\ndirect\n0.166939 0.969284 0.576955 Ag\n0.833061 0.030716 0.423045 Ag\n0.333061 0.530716 0.076955 Ag\n0.666939 0.469284 0.923045 Ag\n0.728564 0.957466 0.224529 H\n0.271436 0.042534 0.775471 H\n0.771436 0.542534 0.724529 H\n0.228564 0.457466 0.275471 H\n0.905050 0.724824 0.753533 H\n0.094950 0.275176 0.246468 H\n0.594950 0.775176 0.253532 H\n0.405050 0.224824 0.746467 H\n0.207132 0.837761 0.078572 H\n0.792868 0.162239 0.921428 H\n0.292868 0.662239 0.578572 H\n0.707132 0.337761 0.421428 H\n0.080030 0.993415 0.130083 H\n0.919970 0.006585 0.869917 H\n0.419970 0.506585 0.630083 H\n0.580030 0.493415 0.369917 H\n0.901852 0.785796 0.164261 C\n0.098148 0.214204 0.835739 C\n0.598148 0.714204 0.664261 C\n0.401852 0.285796 0.335739 C\n0.157266 0.715469 0.393947 C\n0.842734 0.284531 0.606053 C\n0.342734 0.784531 0.893947 C\n0.657266 0.215469 0.106053 C\n0.944873 0.761701 0.467508 S\n0.055127 0.238299 0.532492 S\n0.555127 0.738299 0.967508 S\n0.444873 0.261701 0.032492 S\n0.877330 0.592624 0.148479 S\n0.122670 0.407376 0.851521 S\n0.622670 0.907376 0.648479 S\n0.377330 0.092624 0.351521 S\n0.303904 0.677495 0.340846 N\n0.696096 0.322505 0.659154 N\n0.196096 0.822505 0.840846 N\n0.803904 0.177495 0.159154 N\n0.086047 0.879295 0.122968 N\n0.913953 0.120705 0.877032 N\n0.413953 0.620705 0.622968 N\n0.586047 0.379295 0.377032 N\n0.768177 0.656890 0.718887 N\n0.231823 0.343110 0.281113 N\n0.731823 0.843110 0.218887 N\n0.268177 0.156890 0.781113 N\n",
"nsites": 48,
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"elements": [
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],
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"formula_full": "Ag4 H16 C8 S8 N12",
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"spacegroup": 14
},
{
"id": "mp-1214445",
"created_at": "2022-09-04T14:41:12.001005Z",
"structure_string": "Ba1 Na1 Y2 P2 O8\n1.0\n2.691285 -4.661441 0.000000\n2.691285 4.661441 0.000000\n0.000000 0.000000 8.318911\nBa Na Y P O\n1 1 2 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Na\n0.333333 0.666667 0.697453 Y\n0.666667 0.333333 0.302547 Y\n0.333333 0.666667 0.185121 P\n0.666667 0.333333 0.814879 P\n0.333333 0.666667 0.996831 O\n0.666667 0.333333 0.003169 O\n0.177396 0.822604 0.251441 O\n0.822604 0.177396 0.748559 O\n0.177396 0.354791 0.251441 O\n0.822604 0.645209 0.748559 O\n0.645209 0.822604 0.251441 O\n0.354791 0.177396 0.748559 O\n",
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"updated_at": "2021-11-28T01:35:24.278000Z",
"spacegroup": 164
},
{
"id": "mp-643651",
"created_at": "2022-09-04T14:41:12.003194Z",
"structure_string": "Rb6 Zn2 H10\n1.0\n-3.985418 3.985418 5.848141\n3.985418 -3.985418 5.848141\n3.985418 3.985418 -5.848141\nRb Zn H\n6 2 10\ndirect\n0.681280 0.181280 0.862561 Rb\n0.318720 0.818720 0.137439 Rb\n0.181280 0.318720 0.500000 Rb\n0.818720 0.681280 0.500000 Rb\n0.750000 0.750000 0.000000 Rb\n0.250000 0.250000 0.000000 Rb\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.954889 0.454889 0.739411 H\n0.715479 0.215479 0.260589 H\n0.454889 0.715479 0.500000 H\n0.215479 0.954889 0.500000 H\n0.045111 0.545111 0.260589 H\n0.284521 0.784521 0.739411 H\n0.545111 0.284521 0.500000 H\n0.784521 0.045111 0.500000 H\n0.000000 0.000000 0.000000 H\n0.500000 0.500000 0.000000 H\n",
"nsites": 18,
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"elements": [
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"density": 2.921492599419412,
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"volume": 371.5571151254058,
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"formula_full": "Rb6 Zn2 H10",
"formula_reduced": "Rb3ZnH5",
"formula_anonymous": "AB3C5",
"energy": -47.80664174,
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"updated_at": "2021-11-28T01:35:16.512000Z",
"spacegroup": 140
},
{
"id": "mp-1195132",
"created_at": "2022-09-04T14:41:12.016635Z",
"structure_string": "Si16 Mo4 H144 C48 N8 O8\n1.0\n11.440457 0.000000 0.000000\n0.000000 19.148803 0.000000\n0.000000 0.000000 13.907057\nSi Mo H C N O\n16 4 144 48 8 8\ndirect\n0.299071 0.095513 0.050942 Si\n0.799071 0.404487 0.449058 Si\n0.700929 0.595513 0.949058 Si\n0.200929 0.904487 0.550942 Si\n0.700929 0.904487 0.949058 Si\n0.200929 0.595513 0.550942 Si\n0.299071 0.404487 0.050942 Si\n0.799071 0.095513 0.449058 Si\n0.900166 0.250000 0.102875 Si\n0.400166 0.250000 0.397125 Si\n0.099834 0.750000 0.897125 Si\n0.599834 0.750000 0.602875 Si\n0.928697 0.250000 0.878762 Si\n0.428697 0.250000 0.621238 Si\n0.071303 0.750000 0.121238 Si\n0.571303 0.750000 0.378762 Si\n0.160536 0.250000 0.018098 Mo\n0.660536 0.250000 0.481902 Mo\n0.839464 0.750000 0.981902 Mo\n0.339464 0.750000 0.518098 Mo\n0.501980 0.074583 0.000927 H\n0.001980 0.425417 0.499073 H\n0.498020 0.574583 0.999073 H\n0.998020 0.925417 0.500927 H\n0.498020 0.925417 0.999073 H\n0.998020 0.574583 0.500927 H\n0.501980 0.425417 0.000927 H\n0.001980 0.074583 0.499073 H\n0.499234 0.146734 0.081345 H\n0.999234 0.353266 0.418655 H\n0.500766 0.646734 0.918655 H\n0.000766 0.853266 0.581345 H\n0.500766 0.853266 0.918655 H\n0.000766 0.646734 0.581345 H\n0.499234 0.353266 0.081345 H\n0.999234 0.146734 0.418655 H\n0.452727 0.156932 0.959287 H\n0.952727 0.343068 0.540713 H\n0.547273 0.656932 0.040713 H\n0.047273 0.843068 0.459287 H\n0.547273 0.843068 0.040713 H\n0.047273 0.656932 0.459287 H\n0.452727 0.343068 0.959287 H\n0.952727 0.156932 0.540713 H\n0.296140 0.007072 0.920709 H\n0.796140 0.492928 0.579291 H\n0.703860 0.507072 0.079291 H\n0.203860 0.992928 0.420709 H\n0.703860 0.992928 0.079291 H\n0.203860 0.507072 0.420709 H\n0.296140 0.492928 0.920709 H\n0.796140 0.007072 0.579291 H\n0.266238 0.092468 0.878521 H\n0.766238 0.407532 0.621479 H\n0.733762 0.592468 0.121479 H\n0.233762 0.907532 0.378521 H\n0.733762 0.907532 0.121479 H\n0.233762 0.592468 0.378521 H\n0.266238 0.407532 0.878521 H\n0.766238 0.092468 0.621479 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"nsites": 228,
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"updated_at": "2021-11-28T01:35:14.570000Z",
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},
{
"id": "mp-1077503",
"created_at": "2022-09-04T14:41:12.018376Z",
"structure_string": "Ti2 Si4\n1.0\n1.779584 -6.749033 0.000000\n1.779584 6.749033 0.000000\n0.000000 0.000000 3.571808\nTi Si\n2 4\ndirect\n0.897249 0.102751 0.750000 Ti\n0.102751 0.897249 0.250000 Ti\n0.559770 0.440230 0.750000 Si\n0.440230 0.559770 0.250000 Si\n0.249845 0.750155 0.750000 Si\n0.750155 0.249845 0.250000 Si\n",
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