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{
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{
"id": "mp-1120827",
"created_at": "2022-09-04T14:45:06.580786Z",
"structure_string": "Nb12 N4\n1.0\n5.440168 0.000000 0.000000\n0.000000 5.300400 0.000000\n0.000000 4.626046 8.713607\nNb N\n12 4\ndirect\n0.942249 0.310233 0.862368 Nb\n0.057751 0.310233 0.362368 Nb\n0.442404 0.218791 0.894282 Nb\n0.557596 0.218791 0.394282 Nb\n0.158843 0.666030 0.007692 Nb\n0.841157 0.666030 0.507692 Nb\n0.324173 0.403485 0.595597 Nb\n0.675827 0.403485 0.095597 Nb\n0.811218 0.953889 0.707401 Nb\n0.188782 0.953889 0.207401 Nb\n0.306419 0.828497 0.677946 Nb\n0.693581 0.828497 0.177946 Nb\n0.160131 0.047542 0.795772 N\n0.839869 0.047542 0.295772 N\n0.367785 0.571537 0.208946 N\n0.632215 0.571537 0.708946 N\n",
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"spacegroup": 7
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{
"id": "mp-1245332",
"created_at": "2022-09-04T14:45:06.127342Z",
"structure_string": "Mn40 Fe4 N36\n1.0\n6.682341 0.000000 0.807980\n0.000000 7.174928 0.000000\n-2.646459 0.000000 16.352049\nMn Fe N\n40 4 36\ndirect\n0.556576 0.862721 0.104720 Mn\n0.443424 0.362721 0.395280 Mn\n0.443424 0.137279 0.895280 Mn\n0.556576 0.637279 0.604720 Mn\n0.543679 0.116430 0.573138 Mn\n0.456321 0.616430 0.926862 Mn\n0.456321 0.883570 0.426862 Mn\n0.543679 0.383570 0.073138 Mn\n0.799647 0.789296 0.720889 Mn\n0.200353 0.289296 0.779111 Mn\n0.200353 0.210704 0.279111 Mn\n0.799647 0.710704 0.220889 Mn\n0.770954 0.362803 0.676387 Mn\n0.229046 0.862803 0.823613 Mn\n0.229046 0.637197 0.323613 Mn\n0.770954 0.137197 0.176387 Mn\n0.715113 0.373129 0.866443 Mn\n0.284887 0.873129 0.633557 Mn\n0.284887 0.626871 0.133557 Mn\n0.715113 0.126871 0.366443 Mn\n0.968422 0.094194 0.875871 Mn\n0.031578 0.594194 0.624129 Mn\n0.031578 0.905806 0.124129 Mn\n0.968422 0.405806 0.375871 Mn\n0.997758 0.104495 0.643146 Mn\n0.002242 0.604495 0.856854 Mn\n0.002242 0.895505 0.356854 Mn\n0.997758 0.395505 0.143146 Mn\n0.305256 0.366860 0.622295 Mn\n0.694744 0.866860 0.877705 Mn\n0.694744 0.633140 0.377705 Mn\n0.305256 0.133140 0.122295 Mn\n0.513324 0.042487 0.741227 Mn\n0.486676 0.542487 0.758773 Mn\n0.486676 0.957513 0.258773 Mn\n0.513324 0.457513 0.241227 Mn\n0.829761 0.812611 0.523267 Mn\n0.170239 0.312611 0.976733 Mn\n0.170239 0.187389 0.476733 Mn\n0.829761 0.687389 0.023267 Mn\n0.821229 0.437626 0.522898 Fe\n0.178771 0.937626 0.977102 Fe\n0.178771 0.562374 0.477102 Fe\n0.821229 0.062374 0.022898 Fe\n0.600049 0.382837 0.584112 N\n0.399951 0.882837 0.915888 N\n0.399951 0.617163 0.415888 N\n0.600049 0.117163 0.084112 N\n0.479451 0.272295 0.800159 N\n0.520549 0.772295 0.699841 N\n0.520549 0.727705 0.199841 N\n0.479451 0.227705 0.300159 N\n0.720304 0.111946 0.919762 N\n0.279696 0.611946 0.580238 N\n0.279696 0.888054 0.080238 N\n0.720304 0.388054 0.419762 N\n0.558809 0.859543 0.543980 N\n0.441191 0.359543 0.956020 N\n0.441191 0.140457 0.456020 N\n0.558809 0.640457 0.043980 N\n0.725872 0.100227 0.675580 N\n0.274128 0.600227 0.824420 N\n0.274128 0.899773 0.324420 N\n0.725872 0.399773 0.175580 N\n0.058206 0.363934 0.681670 N\n0.941794 0.863934 0.818330 N\n0.941794 0.636066 0.318330 N\n0.058206 0.136066 0.181670 N\n0.023148 0.340960 0.873475 N\n0.976852 0.840960 0.626525 N\n0.976852 0.659040 0.126525 N\n0.023148 0.159040 0.373475 N\n0.254079 0.123565 0.583277 N\n0.745921 0.623565 0.916723 N\n0.745921 0.876435 0.416723 N\n0.254079 0.376435 0.083277 N\n0.232119 0.027058 0.736263 N\n0.767881 0.527058 0.763737 N\n0.767881 0.972942 0.263737 N\n0.232119 0.472942 0.236263 N\n",
"nsites": 80,
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"elements": [
"Mn",
"Fe",
"N"
],
"chemical_system": "Fe-Mn-N",
"density": 6.076608916412507,
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"volume": 799.3461968191252,
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"formula_full": "Mn40 Fe4 N36",
"formula_reduced": "Mn10FeN9",
"formula_anonymous": "AB9C10",
"energy": -721.28262051,
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"spacegroup": 14
},
{
"id": "mp-10468",
"created_at": "2022-09-04T14:45:06.133781Z",
"structure_string": "Ce3 B3 Pt6\n1.0\n2.742264 -4.749741 0.000000\n2.742264 4.749741 0.000000\n0.000000 0.000000 7.960611\nCe B Pt\n3 3 6\ndirect\n0.500000 0.500000 0.333333 Ce\n0.000000 0.500000 0.666667 Ce\n0.500000 0.000000 0.000000 Ce\n0.000000 0.500000 0.166667 B\n0.500000 0.500000 0.833333 B\n0.500000 0.000000 0.500000 B\n0.303570 0.151785 0.666667 Pt\n0.151785 0.848215 0.333333 Pt\n0.848215 0.696430 0.000000 Pt\n0.848215 0.151785 0.333333 Pt\n0.151785 0.303570 0.000000 Pt\n0.696430 0.848215 0.666667 Pt\n",
"nsites": 12,
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"B",
"Pt"
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"density": 12.998351715457826,
"density_atomic": 0.057866292392667225,
"volume": 207.37461316116102,
"volume_molar": 10.406992587558838,
"formula_full": "Ce3 B3 Pt6",
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"energy": -84.67502638,
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"updated_at": "2021-11-28T01:36:46.590000Z",
"spacegroup": 180
},
{
"id": "mp-978546",
"created_at": "2022-09-04T14:45:06.343582Z",
"structure_string": "Sc3 Sb1\n1.0\n-2.168622 2.168622 4.887536\n2.168622 -2.168622 4.887536\n2.168622 2.168622 -4.887536\nSc Sb\n3 1\ndirect\n0.750000 0.250000 0.500000 Sc\n0.250000 0.750000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n0.000000 0.000000 0.000000 Sb\n",
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"density": 4.634842823202932,
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"updated_at": "2021-11-28T01:36:49.632000Z",
"spacegroup": 139
},
{
"id": "mp-2776",
"created_at": "2022-09-04T14:45:06.369483Z",
"structure_string": "Ga2 Au1\n1.0\n0.000000 3.113586 3.113586\n3.113586 0.000000 3.113586\n3.113586 3.113586 0.000000\nGa Au\n2 1\ndirect\n0.250000 0.250000 0.250000 Ga\n0.750000 0.750000 0.750000 Ga\n0.000000 0.000000 0.000000 Au\n",
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"volume": 60.36880695215696,
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"spacegroup": 225
},
{
"id": "mp-530449",
"created_at": "2022-09-04T14:45:04.495353Z",
"structure_string": "Ca21 As14 O56\n1.0\n13.166811 -5.464620 0.000000\n13.166811 5.464620 0.000000\n10.898830 0.000000 9.189259\nCa As O\n21 14 56\ndirect\n0.266622 0.266622 0.266622 Ca\n0.197827 0.197188 0.611407 Ca\n0.611407 0.197827 0.197188 Ca\n0.197188 0.611407 0.197827 Ca\n0.318090 0.272285 0.724758 Ca\n0.724758 0.318090 0.272285 Ca\n0.699899 0.110221 0.697848 Ca\n0.272285 0.724758 0.318090 Ca\n0.918892 0.320434 0.359714 Ca\n0.320434 0.359714 0.918892 Ca\n0.110221 0.697848 0.699899 Ca\n0.697848 0.699899 0.110221 Ca\n0.824859 0.203425 0.800687 Ca\n0.359714 0.918892 0.320434 Ca\n0.575666 0.575666 0.575666 Ca\n0.203426 0.800687 0.824859 Ca\n0.800687 0.824859 0.203425 Ca\n0.828210 0.417536 0.859630 Ca\n0.859630 0.828210 0.417536 Ca\n0.417536 0.859630 0.828210 Ca\n0.767508 0.767508 0.767508 Ca\n0.000753 0.000753 0.000753 As\n0.084298 0.038396 0.582373 As\n0.582373 0.084298 0.038396 As\n0.038396 0.582373 0.084298 As\n0.583343 0.083164 0.538964 As\n0.083164 0.538964 0.583343 As\n0.538964 0.583343 0.083164 As\n0.499007 0.499007 0.499007 As\n0.932097 0.464428 0.502527 As\n0.464428 0.502527 0.932097 As\n0.502527 0.932097 0.464428 As\n0.960326 0.444521 0.994858 As\n0.994858 0.960326 0.444521 As\n0.444521 0.994858 0.960326 As\n0.150466 0.125002 0.395025 O\n0.395025 0.150466 0.125002 O\n0.125002 0.395025 0.150466 O\n0.098618 0.083281 0.655080 O\n0.655080 0.098618 0.083281 O\n0.393371 0.116952 0.402476 O\n0.167480 0.006414 0.863313 O\n0.402476 0.393371 0.116952 O\n0.116952 0.402476 0.393371 O\n0.083281 0.655080 0.098618 O\n0.863313 0.167480 0.006414 O\n0.401684 0.148757 0.594990 O\n0.689008 0.126940 0.355519 O\n0.372254 0.010294 0.890248 O\n0.594990 0.401684 0.148757 O\n0.126940 0.355519 0.689008 O\n0.148757 0.594990 0.401684 O\n0.595345 0.154419 0.587327 O\n0.006414 0.863313 0.167480 O\n0.890248 0.372254 0.010294 O\n0.355519 0.689008 0.126940 O\n0.916798 0.146405 0.372534 O\n0.431756 0.169338 0.868405 O\n0.454744 0.454744 0.454744 O\n0.154419 0.587327 0.595345 O\n0.587327 0.595345 0.154419 O\n0.146405 0.372534 0.916798 O\n0.868405 0.431756 0.169338 O\n0.010294 0.890248 0.372254 O\n0.901769 0.101798 0.645987 O\n0.661343 0.372701 0.520278 O\n0.629272 0.190356 0.854675 O\n0.372701 0.520278 0.661343 O\n0.520278 0.661343 0.372701 O\n0.372534 0.916798 0.146405 O\n0.169338 0.868405 0.431756 O\n0.101798 0.645987 0.901769 O\n0.854675 0.629272 0.190356 O\n0.830546 0.417874 0.525244 O\n0.417874 0.525244 0.830546 O\n0.645987 0.901769 0.101798 O\n0.190356 0.854675 0.629272 O\n0.649621 0.430011 0.859123 O\n0.934728 0.361488 0.671089 O\n0.525244 0.830546 0.417874 O\n0.859123 0.649621 0.430011 O\n0.361488 0.671089 0.934728 O\n0.430011 0.859123 0.649621 O\n0.671089 0.934728 0.361488 O\n0.895989 0.625182 0.650452 O\n0.625182 0.650452 0.895989 O\n0.650452 0.895989 0.625182 O\n0.900528 0.631844 0.894606 O\n0.631844 0.894606 0.900528 O\n0.894606 0.900528 0.631844 O\n0.955287 0.955287 0.955287 O\n",
"nsites": 91,
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],
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"volume": 1322.3641198999985,
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"formula_full": "Ca21 As14 O56",
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"energy": -630.4424871,
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},
{
"id": "mp-1703",
"created_at": "2022-09-04T14:45:06.391769Z",
"structure_string": "Yb1 Zn1\n1.0\n3.611772 0.000000 0.000000\n0.000000 3.611772 0.000000\n0.000000 0.000000 3.611772\nYb Zn\n1 1\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Zn\n",
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"formula_full": "Yb1 Zn1",
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{
"id": "mp-1225438",
"created_at": "2022-09-04T14:45:06.419201Z",
"structure_string": "Dy2 Ge3\n1.0\n2.204032 -3.817496 0.000000\n2.204032 3.817496 0.000000\n0.000000 0.000000 7.042633\nDy Ge\n2 3\ndirect\n0.000000 0.000000 0.730230 Dy\n0.000000 0.000000 0.269770 Dy\n0.333333 0.666667 0.000000 Ge\n0.666667 0.333333 0.500000 Ge\n0.666667 0.333333 0.000000 Ge\n",
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{
"id": "mp-1205850",
"created_at": "2022-09-04T14:45:06.429986Z",
"structure_string": "Tc1 Br6 N2\n1.0\n0.000000 5.158127 5.158127\n5.158127 0.000000 5.158127\n5.158127 5.158127 0.000000\nTc Br N\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Tc\n0.761256 0.238744 0.238744 Br\n0.238744 0.761256 0.761256 Br\n0.238744 0.761256 0.238744 Br\n0.761256 0.238744 0.761256 Br\n0.238744 0.238744 0.761256 Br\n0.761256 0.761256 0.238744 Br\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n",
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"formula_full": "Tc1 Br6 N2",
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{
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"structure_string": "Ce22 Mn2 S32\n1.0\n24.073816 -0.033810 17.124012\n6.010001 6.010001 0.000000\n0.000000 0.000000 8.562006\nCe Mn S\n22 2 32\ndirect\n0.998975 0.124284 0.745732 Ce\n0.059643 0.633638 0.378875 Ce\n0.124623 0.251026 0.627454 Ce\n0.250668 0.369345 0.246292 Ce\n0.190357 0.872209 0.121125 Ce\n0.251025 0.120183 0.754268 Ce\n0.125377 0.749517 0.872546 Ce\n0.313970 0.624682 0.365148 Ce\n0.375000 0.250000 0.621303 Ce\n0.498975 0.379817 0.258370 Ce\n0.436030 0.875318 0.121026 Ce\n0.499332 0.130655 0.748965 Ce\n0.559643 0.627791 0.382554 Ce\n0.625377 0.248974 0.625944 Ce\n0.751025 0.375716 0.241630 Ce\n0.690357 0.866362 0.117446 Ce\n0.750668 0.127982 0.751035 Ce\n0.624623 0.750483 0.874056 Ce\n0.813970 0.619439 0.378974 Ce\n0.999332 0.372018 0.253708 Ce\n0.936030 0.880561 0.134852 Ce\n0.875000 0.750000 0.878697 Ce\n0.375000 0.750000 0.873396 Mn\n0.875000 0.250000 0.626604 Mn\n0.086522 0.501459 0.003269 S\n0.038304 0.347496 0.498754 S\n0.029612 0.011446 0.359092 S\n0.220388 0.129893 0.140908 S\n0.211696 0.500713 0.001246 S\n0.087264 0.649333 0.650452 S\n0.162736 -0.001611 0.849548 S\n0.163478 0.847546 0.496731 S\n0.340452 0.507547 -0.014060 S\n0.287404 0.350361 0.498608 S\n0.285269 0.006975 0.361819 S\n0.462596 0.149639 0.148225 S\n0.464731 0.493025 0.002893 S\n0.409548 -0.007547 0.847748 S\n0.336505 0.648237 0.644554 S\n0.413495 0.851763 0.490575 S\n0.587264 0.501611 0.000492 S\n0.529612 0.370107 0.522461 S\n0.538304 -0.000713 0.348029 S\n0.711696 0.152504 0.151971 S\n0.720388 0.488554 -0.022461 S\n0.663478 -0.001459 0.849356 S\n0.586522 0.652454 0.650644 S\n0.662736 0.850667 0.499508 S\n0.836505 0.505742 0.009425 S\n0.785269 0.351950 0.497107 S\n0.787404 0.000022 0.351775 S\n0.964731 0.148050 0.138181 S\n0.962596 0.499978 0.001392 S\n0.913495 -0.005742 0.855446 S\n0.840452 0.630645 0.652252 S\n0.909548 0.869355 0.514060 S\n",
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"updated_at": "2021-11-28T01:36:49.812000Z",
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},
{
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"structure_string": "U4 Si2 O20\n1.0\n0.000000 5.630942 9.118450\n4.332957 0.000000 9.118450\n4.332957 5.630942 0.000000\nU Si O\n4 2 20\ndirect\n0.074189 0.074189 0.425811 U\n0.425811 0.425811 0.074189 U\n0.175811 0.175811 0.824189 U\n0.824189 0.824189 0.175811 U\n0.250000 0.250000 0.250000 Si\n0.000000 0.000000 0.000000 Si\n0.347870 0.817212 0.343682 O\n0.491235 0.343682 0.817212 O\n0.343682 0.491235 0.347870 O\n0.817212 0.347870 0.491235 O\n0.902130 0.432788 0.906318 O\n0.758765 0.906318 0.432788 O\n0.906318 0.758765 0.902130 O\n0.432788 0.902130 0.758765 O\n0.078174 0.039690 0.762149 O\n0.119988 0.762149 0.039690 O\n0.762149 0.119988 0.078174 O\n0.039690 0.078174 0.119988 O\n0.171826 0.210310 0.487851 O\n0.130012 0.487851 0.210310 O\n0.487851 0.130012 0.171826 O\n0.210310 0.171826 0.130012 O\n0.969231 0.969231 0.530769 O\n0.530769 0.530769 0.969231 O\n0.280769 0.280769 0.719231 O\n0.719231 0.719231 0.280769 O\n",
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"chemical_system": "O-Si-U",
"density": 4.957018372599486,
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"formula_full": "U4 Si2 O20",
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},
{
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"created_at": "2022-09-04T14:45:07.497957Z",
"structure_string": "Pr1 Y3\n1.0\n-2.561275 2.561275 5.106819\n2.561275 -2.561275 5.106819\n2.561275 2.561275 -5.106819\nPr Y\n1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.750000 0.250000 0.500000 Y\n0.250000 0.750000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n",
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"updated_at": "2021-11-28T01:36:49.876000Z",
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}
]
}