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{
"id": "mp-1202032",
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"structure_string": "Fe4 Sn4 O24\n1.0\n7.047513 0.000000 0.000000\n0.000000 7.047513 0.000000\n0.000000 0.000000 7.047513\nFe Sn O\n4 4 24\ndirect\n0.750000 0.250000 0.250000 Fe\n0.250000 0.250000 0.750000 Fe\n0.250000 0.750000 0.250000 Fe\n0.750000 0.750000 0.750000 Fe\n0.250000 0.750000 0.750000 Sn\n0.750000 0.750000 0.250000 Sn\n0.750000 0.250000 0.750000 Sn\n0.250000 0.250000 0.250000 Sn\n0.179757 0.394750 0.506021 O\n0.820243 0.394750 0.493979 O\n0.820243 0.605250 0.506021 O\n0.179757 0.605250 0.493979 O\n0.506021 0.179757 0.394750 O\n0.493979 0.820243 0.394750 O\n0.506021 0.820243 0.605250 O\n0.493979 0.179757 0.605250 O\n0.394750 0.506021 0.179757 O\n0.394750 0.493979 0.820243 O\n0.605250 0.506021 0.820243 O\n0.605250 0.493979 0.179757 O\n0.320243 0.105250 0.993979 O\n0.679757 0.105250 0.006021 O\n0.679757 0.894750 0.993979 O\n0.320243 0.894750 0.006021 O\n0.993979 0.320243 0.105250 O\n0.006021 0.679757 0.105250 O\n0.993979 0.679757 0.894750 O\n0.006021 0.320243 0.894750 O\n0.105250 0.993979 0.320243 O\n0.105250 0.006021 0.679757 O\n0.894750 0.993979 0.679757 O\n0.894750 0.006021 0.320243 O\n",
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},
{
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"structure_string": "N8\n1.0\n5.872462 0.000000 0.000000\n0.000000 5.872462 0.000000\n0.000000 0.000000 5.872462\nN\n8\ndirect\n0.063953 0.063953 0.063953 N\n0.436047 0.936047 0.563953 N\n0.563953 0.436047 0.936047 N\n0.936047 0.563953 0.436047 N\n0.954523 0.954523 0.954523 N\n0.545477 0.045477 0.454523 N\n0.454523 0.545477 0.045477 N\n0.045477 0.454523 0.545477 N\n",
"nsites": 8,
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"volume": 202.51660842035207,
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"formula_full": "N8",
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"updated_at": "2021-11-28T01:37:41.345000Z",
"spacegroup": 198
},
{
"id": "mp-1189005",
"created_at": "2022-09-04T14:46:31.086155Z",
"structure_string": "Tb6 Ni1 Br10\n1.0\n7.358574 0.000000 0.000000\n-2.549747 8.814755 0.000000\n-1.126200 -3.385929 8.456963\nTb Ni Br\n6 1 10\ndirect\n0.121720 0.042556 0.754262 Tb\n0.878280 0.957444 0.245738 Tb\n0.975861 0.298630 0.095710 Tb\n0.024139 0.701370 0.904290 Tb\n0.360326 0.137983 0.179346 Tb\n0.639674 0.862017 0.820654 Tb\n0.000000 0.000000 0.000000 Ni\n0.550229 0.180213 0.913354 Br\n0.449771 0.819787 0.086646 Br\n0.364883 0.464551 0.275874 Br\n0.635117 0.535449 0.724126 Br\n0.260336 0.086609 0.463396 Br\n0.739664 0.913391 0.536604 Br\n0.791545 0.264757 0.355965 Br\n0.208455 0.735243 0.644035 Br\n0.086837 0.370579 0.822832 Br\n0.913163 0.629421 0.177168 Br\n",
"nsites": 17,
"nelements": 3,
"elements": [
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"Ni",
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],
"chemical_system": "Br-Ni-Tb",
"density": 5.4829927278878,
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"volume": 548.5526760263946,
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"formula_full": "Tb6 Ni1 Br10",
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"formula_anonymous": "AB6C10",
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"updated_at": "2021-11-28T01:37:38.260000Z",
"spacegroup": 2
},
{
"id": "mp-1378",
"created_at": "2022-09-04T14:46:29.579402Z",
"structure_string": "Li2 C2\n1.0\n-1.814196 2.424959 2.695456\n1.814196 -2.424959 2.695456\n1.814196 2.424959 -2.695456\nLi C\n2 2\ndirect\n0.738287 0.238287 0.500000 Li\n0.261713 0.761713 0.500000 Li\n0.870119 0.000000 0.870119 C\n0.129881 0.000000 0.129881 C\n",
"nsites": 4,
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"elements": [
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],
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"density": 1.3269251410695124,
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"volume": 47.43302731172628,
"volume_molar": 7.141209178603501,
"formula_full": "Li2 C2",
"formula_reduced": "LiC",
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"updated_at": "2021-11-28T01:37:38.061000Z",
"spacegroup": 71
},
{
"id": "mp-1189757",
"created_at": "2022-09-04T14:46:27.973031Z",
"structure_string": "Dy4 Sn2 S10\n1.0\n3.820780 0.000000 0.000000\n0.000000 7.740163 0.000000\n0.000000 0.000000 11.357977\nDy Sn S\n4 2 10\ndirect\n0.500000 0.532296 0.172220 Dy\n0.500000 0.467704 0.827780 Dy\n0.500000 0.967704 0.672220 Dy\n0.500000 0.032296 0.327780 Dy\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 S\n0.000000 0.500000 0.000000 S\n0.000000 0.824841 0.196062 S\n0.000000 0.175159 0.803938 S\n0.000000 0.675159 0.696062 S\n0.000000 0.324841 0.303938 S\n0.500000 0.671584 0.402291 S\n0.500000 0.328416 0.597709 S\n0.500000 0.828416 0.902291 S\n0.500000 0.171584 0.097709 S\n",
"nsites": 16,
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"elements": [
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"Sn",
"S"
],
"chemical_system": "Dy-S-Sn",
"density": 5.9722513023289965,
"density_atomic": 0.047633978837845516,
"volume": 335.8946783443564,
"volume_molar": 12.642531459528987,
"formula_full": "Dy4 Sn2 S10",
"formula_reduced": "Dy2SnS5",
"formula_anonymous": "AB2C5",
"energy": -95.40656719,
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"updated_at": "2021-11-28T01:37:37.935000Z",
"spacegroup": 55
},
{
"id": "mp-17615",
"created_at": "2022-09-04T14:46:29.586949Z",
"structure_string": "Ta10 Ge6\n1.0\n-5.087017 5.087017 2.598988\n5.087017 -5.087017 2.598988\n5.087017 5.087017 -2.598988\nTa Ge\n10 6\ndirect\n0.425601 0.723541 0.149142 Ta\n0.574399 0.276459 0.850858 Ta\n0.723541 0.574399 0.297941 Ta\n0.276459 0.425601 0.702059 Ta\n0.776459 0.074399 0.850858 Ta\n0.925601 0.776459 0.702059 Ta\n0.074399 0.223541 0.297941 Ta\n0.223541 0.925601 0.149142 Ta\n0.250000 0.750000 0.500000 Ta\n0.750000 0.250000 0.500000 Ta\n0.332991 0.167009 0.500000 Ge\n0.832991 0.332991 0.165981 Ge\n0.167009 0.667009 0.834019 Ge\n0.667009 0.832991 0.500000 Ge\n0.750000 0.750000 0.000000 Ge\n0.250000 0.250000 0.000000 Ge\n",
"nsites": 16,
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"elements": [
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"Ge"
],
"chemical_system": "Ge-Ta",
"density": 13.859145895131899,
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"volume": 269.02376326675846,
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"formula_full": "Ta10 Ge6",
"formula_reduced": "Ta5Ge3",
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"energy": -151.86994392,
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"updated_at": "2021-11-28T01:37:40.310000Z",
"spacegroup": 140
},
{
"id": "mp-505309",
"created_at": "2022-09-04T14:46:27.245364Z",
"structure_string": "Si16 P16 Pt8\n1.0\n9.614174 0.000000 0.000000\n0.000000 6.066865 0.000000\n0.000000 2.723051 11.811106\nSi P Pt\n16 16 8\ndirect\n0.557673 0.960543 0.178331 Si\n0.057673 0.039457 0.821669 Si\n0.209517 0.550183 0.829751 Si\n0.709517 0.449817 0.170249 Si\n0.685382 0.748983 0.437305 Si\n0.185382 0.251017 0.562695 Si\n0.913954 0.745261 0.915945 Si\n0.413954 0.254739 0.084055 Si\n0.432684 0.758438 0.574511 Si\n0.932684 0.241562 0.425489 Si\n0.362877 0.033881 0.667812 Si\n0.862877 0.966119 0.332188 Si\n0.235017 0.558007 0.638803 Si\n0.735017 0.441993 0.361197 Si\n0.574309 0.452888 0.836660 Si\n0.074309 0.547112 0.163340 Si\n0.709892 0.928528 0.860867 P\n0.209892 0.071472 0.139133 P\n0.249765 0.765568 0.068873 P\n0.749765 0.234432 0.931127 P\n0.563760 0.238610 0.609772 P\n0.063760 0.761390 0.390228 P\n0.400571 0.548915 0.324665 P\n0.900571 0.451085 0.675335 P\n0.727692 0.954167 0.670944 P\n0.227692 0.045833 0.329056 P\n0.036428 0.748436 0.580807 P\n0.536428 0.251564 0.419193 P\n0.370602 0.271376 0.896649 P\n0.870602 0.728624 0.103351 P\n0.021844 0.265550 0.073112 P\n0.521844 0.734450 0.926888 P\n0.959921 0.093236 0.626956 Pt\n0.459921 0.906764 0.373044 Pt\n0.655206 0.586750 0.643444 Pt\n0.155206 0.413250 0.356556 Pt\n0.297516 0.909847 0.863481 Pt\n0.797516 0.090153 0.136519 Pt\n0.480109 0.609100 0.128147 Pt\n0.980109 0.390900 0.871853 Pt\n",
"nsites": 40,
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"elements": [
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],
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"density": 6.039450993526865,
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"volume": 688.9169593953566,
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"formula_full": "Si16 P16 Pt8",
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"spacegroup": 4
},
{
"id": "mp-557793",
"created_at": "2022-09-04T14:46:30.532596Z",
"structure_string": "Rb16 Li4 Zr12 H8 F76\n1.0\n13.383773 0.000000 0.000000\n0.000000 11.608178 0.000000\n0.000000 7.094507 11.996202\nRb Li Zr H F\n16 4 12 8 76\ndirect\n0.613980 0.728179 0.922340 Rb\n0.120269 0.879003 0.584096 Rb\n0.620269 0.120997 0.915904 Rb\n0.133094 0.728095 0.927771 Rb\n0.386020 0.271821 0.077660 Rb\n0.866906 0.271905 0.072229 Rb\n0.870140 0.894429 0.072990 Rb\n0.879731 0.120997 0.415904 Rb\n0.113980 0.271821 0.577660 Rb\n0.886020 0.728179 0.422340 Rb\n0.370140 0.105571 0.427010 Rb\n0.129860 0.105571 0.927010 Rb\n0.629860 0.894429 0.572990 Rb\n0.633094 0.271905 0.572229 Rb\n0.366906 0.728095 0.427771 Rb\n0.379731 0.879003 0.084096 Rb\n0.878329 0.505073 0.245918 Li\n0.121671 0.494927 0.754082 Li\n0.621671 0.505073 0.745918 Li\n0.378329 0.494927 0.254082 Li\n0.126503 0.345922 0.239349 Zr\n0.625800 0.976522 0.250498 Zr\n0.626328 0.351511 0.237061 Zr\n0.374200 0.023478 0.749502 Zr\n0.373497 0.345922 0.739349 Zr\n0.874200 0.976522 0.750498 Zr\n0.873497 0.654078 0.760651 Zr\n0.125800 0.023478 0.249502 Zr\n0.626503 0.654078 0.260651 Zr\n0.873672 0.351511 0.737061 Zr\n0.126328 0.648489 0.262939 Zr\n0.373672 0.648489 0.762939 Zr\n0.375976 0.609619 0.017943 H\n0.875976 0.390381 0.482057 H\n0.624024 0.390381 0.982057 H\n0.120394 0.380591 0.990149 H\n0.379606 0.380591 0.490149 H\n0.879606 0.619409 0.009851 H\n0.124024 0.609619 0.517943 H\n0.620394 0.619409 0.509851 H\n0.727170 0.062412 0.121345 F\n0.525719 0.650356 0.763910 F\n0.873744 0.366609 0.421476 F\n0.963006 0.805058 0.782345 F\n0.367362 0.422543 0.565319 F\n0.772830 0.062412 0.621345 F\n0.227170 0.937588 0.378655 F\n0.463006 0.194942 0.717655 F\n0.722125 0.359412 0.724351 F\n0.025719 0.349644 0.736090 F\n0.716541 0.808865 0.275261 F\n0.979575 0.393145 0.235612 F\n0.879217 0.816079 0.602804 F\n0.111018 0.350330 0.934602 F\n0.611018 0.649670 0.565398 F\n0.129200 0.569086 0.153716 F\n0.216541 0.191135 0.224739 F\n0.272958 0.385197 0.249184 F\n0.479575 0.606855 0.264388 F\n0.867777 0.190819 0.894911 F\n0.380164 0.573078 0.939647 F\n0.620783 0.816079 0.102804 F\n0.372697 0.816852 0.787107 F\n0.132223 0.809181 0.105089 F\n0.727042 0.614803 0.750816 F\n0.283459 0.191135 0.724739 F\n0.373744 0.633391 0.078524 F\n0.622567 0.567985 0.149534 F\n0.370800 0.569086 0.653716 F\n0.021624 0.035108 0.136242 F\n0.474281 0.349644 0.236090 F\n0.877433 0.567985 0.649534 F\n0.880164 0.426922 0.560353 F\n0.978376 0.964892 0.863758 F\n0.730572 0.960481 0.364616 F\n0.227042 0.385197 0.749184 F\n0.120783 0.183921 0.397196 F\n0.021197 0.940281 0.375491 F\n0.020425 0.606855 0.764388 F\n0.978803 0.059719 0.624509 F\n0.222125 0.640588 0.775649 F\n0.974281 0.650356 0.263910 F\n0.230572 0.039519 0.135384 F\n0.536994 0.805058 0.282345 F\n0.388982 0.350330 0.434602 F\n0.127303 0.816852 0.287107 F\n0.629200 0.430914 0.346284 F\n0.520425 0.393145 0.735612 F\n0.478803 0.940281 0.875491 F\n0.126256 0.633391 0.578524 F\n0.777875 0.359412 0.224351 F\n0.783459 0.808865 0.775261 F\n0.872697 0.183148 0.712893 F\n0.521197 0.059719 0.124509 F\n0.632638 0.577457 0.434681 F\n0.626256 0.366609 0.921476 F\n0.619836 0.426922 0.060353 F\n0.379217 0.183921 0.897196 F\n0.269428 0.039519 0.635384 F\n0.036994 0.194942 0.217655 F\n0.377433 0.432015 0.850466 F\n0.367777 0.809181 0.605089 F\n0.627303 0.183148 0.212893 F\n0.867362 0.577457 0.934681 F\n0.132638 0.422543 0.065319 F\n0.870800 0.430914 0.846284 F\n0.769428 0.960481 0.864616 F\n0.888982 0.649670 0.065398 F\n0.122567 0.432015 0.350466 F\n0.521624 0.964892 0.363758 F\n0.277875 0.640588 0.275649 F\n0.119836 0.573078 0.439647 F\n0.478376 0.035108 0.636242 F\n0.632223 0.190819 0.394911 F\n0.772958 0.614803 0.250816 F\n0.272830 0.937588 0.878655 F\n",
"nsites": 116,
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"elements": [
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"Zr",
"H",
"F"
],
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"density": 3.5120928698291793,
"density_atomic": 0.06224028865856887,
"volume": 1863.7445696362433,
"volume_molar": 9.675631154340586,
"formula_full": "Rb16 Li4 Zr12 H8 F76",
"formula_reduced": "Rb4LiZr3H2F19",
"formula_anonymous": "AB2C3D4E19",
"energy": -700.31432461,
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"updated_at": "2021-11-28T01:37:41.536000Z",
"spacegroup": 14
},
{
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