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{
"id": "mp-1074468",
"created_at": "2022-09-04T14:39:48.356362Z",
"structure_string": "Mg16 Si12\n1.0\n6.555760 0.000000 0.000000\n-1.651396 6.783600 0.000000\n-0.365029 -2.381291 12.584849\nMg Si\n16 12\ndirect\n0.580515 0.012606 0.899910 Mg\n0.645188 0.537865 0.882697 Mg\n0.076160 0.851581 0.440837 Mg\n0.117604 0.524185 0.251145 Mg\n0.036859 0.901979 0.951394 Mg\n0.032788 0.297082 0.836844 Mg\n0.522790 0.818089 0.358804 Mg\n0.377557 0.226861 0.354607 Mg\n0.333780 0.875297 0.653285 Mg\n0.409797 0.419856 0.655412 Mg\n0.940278 0.871994 0.211219 Mg\n0.895198 0.209503 0.388112 Mg\n0.952220 0.467063 0.627533 Mg\n0.836690 0.848397 0.729058 Mg\n0.565427 0.487621 0.156316 Mg\n0.483243 0.951068 0.147334 Mg\n0.722359 0.037016 0.552337 Si\n0.257967 0.545716 0.474354 Si\n0.333816 0.265074 0.972890 Si\n0.932882 0.544841 0.049382 Si\n0.266204 0.673952 0.814072 Si\n0.649942 0.202930 0.725803 Si\n0.749598 0.523725 0.355198 Si\n0.197918 0.183626 0.137877 Si\n0.646367 0.655784 0.528398 Si\n0.081434 0.107847 0.621346 Si\n0.292812 0.614442 0.000441 Si\n0.843561 0.200837 0.087529 Si\n",
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{
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"created_at": "2022-09-04T14:39:38.843014Z",
"structure_string": "Ag12 As4 S12\n1.0\n3.204497 6.095028 0.000000\n-3.204497 6.095028 0.000000\n0.000000 5.940335 16.157679\nAg As S\n12 4 12\ndirect\n0.894939 0.830284 0.215375 Ag\n0.169716 0.105061 0.284625 Ag\n0.683331 0.598580 0.134258 Ag\n0.316669 0.401420 0.865742 Ag\n0.011210 0.858714 0.937615 Ag\n0.858714 0.011210 0.437615 Ag\n0.105061 0.169716 0.784625 Ag\n0.141286 0.988790 0.562385 Ag\n0.401420 0.316669 0.365742 Ag\n0.988790 0.141286 0.062385 Ag\n0.830284 0.894939 0.715375 Ag\n0.598580 0.683331 0.634258 Ag\n0.410222 0.302334 0.071990 As\n0.697666 0.589778 0.428010 As\n0.302334 0.410222 0.571990 As\n0.589778 0.697666 0.928010 As\n0.345872 0.963434 0.414203 S\n0.574217 0.282908 0.173291 S\n0.978030 0.691031 0.359212 S\n0.308969 0.021970 0.140788 S\n0.717092 0.425783 0.326709 S\n0.021970 0.308969 0.640788 S\n0.691031 0.978030 0.859212 S\n0.425783 0.717092 0.826709 S\n0.963434 0.345872 0.914203 S\n0.036566 0.654128 0.085797 S\n0.654128 0.036566 0.585797 S\n0.282908 0.574217 0.673291 S\n",
"nsites": 28,
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"elements": [
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"density": 5.206250544547159,
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"volume": 631.1673805523214,
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"formula_full": "Ag12 As4 S12",
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"updated_at": "2021-11-28T01:34:25.516000Z",
"spacegroup": 15
},
{
"id": "mp-864790",
"created_at": "2022-09-04T14:39:37.718753Z",
"structure_string": "Nd4 B2 C2\n1.0\n1.830364 6.624257 0.000000\n-1.830364 6.624257 0.000000\n0.000000 6.291569 7.210609\nNd B C\n4 2 2\ndirect\n0.206637 0.206637 0.881849 Nd\n0.793363 0.793363 0.118151 Nd\n0.559783 0.559783 0.639472 Nd\n0.440217 0.440217 0.360528 Nd\n0.924515 0.924515 0.608097 B\n0.075485 0.075485 0.391903 B\n0.126378 0.126378 0.198166 C\n0.873622 0.873622 0.801834 C\n",
"nsites": 8,
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],
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"density": 5.912750930493404,
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"formula_full": "Nd4 B2 C2",
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"updated_at": "2021-11-28T01:34:25.519000Z",
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},
{
"id": "mp-1200899",
"created_at": "2022-09-04T14:39:26.466159Z",
"structure_string": "Cs4 Ga2 P8 H6 O28\n1.0\n5.149796 0.000000 0.000000\n0.000000 8.125100 0.000000\n-2.843836 0.000000 17.010321\nCs Ga P H O\n4 2 8 6 28\ndirect\n0.042129 0.415831 0.635213 Cs\n0.042129 0.084169 0.135213 Cs\n0.957871 0.584169 0.364787 Cs\n0.957871 0.915831 0.864787 Cs\n0.000000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.474509 0.274467 0.958143 P\n0.474509 0.225533 0.458143 P\n0.525491 0.725533 0.041857 P\n0.525491 0.774467 0.541857 P\n0.665898 0.443003 0.825791 P\n0.665898 0.056997 0.325791 P\n0.334102 0.556997 0.174209 P\n0.334102 0.943003 0.674209 P\n0.500000 0.500000 0.500000 H\n0.500000 0.000000 0.000000 H\n0.667389 0.209956 0.758601 H\n0.667389 0.290044 0.258601 H\n0.332611 0.790044 0.241399 H\n0.332611 0.709956 0.741399 H\n0.454333 0.354282 0.871673 O\n0.454333 0.145718 0.371673 O\n0.545667 0.645718 0.128327 O\n0.545667 0.854282 0.628327 O\n0.521629 0.089052 0.945587 O\n0.521629 0.410948 0.445587 O\n0.478371 0.910948 0.054413 O\n0.478371 0.589052 0.554413 O\n0.206892 0.297671 0.983782 O\n0.206892 0.202329 0.483782 O\n0.793108 0.702329 0.016218 O\n0.793108 0.797671 0.516218 O\n0.703463 0.146409 0.513572 O\n0.703463 0.353591 0.013572 O\n0.296537 0.853591 0.486428 O\n0.296537 0.646409 0.986428 O\n0.119959 0.023916 0.615435 O\n0.119959 0.476084 0.115435 O\n0.880041 0.976084 0.384565 O\n0.880041 0.523916 0.884565 O\n0.797067 0.295752 0.785145 O\n0.797067 0.204248 0.285145 O\n0.202933 0.704248 0.214855 O\n0.202933 0.795752 0.714855 O\n0.484444 0.054771 0.735281 O\n0.484444 0.445229 0.235281 O\n0.515556 0.945229 0.264719 O\n0.515556 0.554771 0.764719 O\n",
"nsites": 48,
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"elements": [
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"Ga",
"P",
"H",
"O"
],
"chemical_system": "Cs-Ga-H-O-P",
"density": 3.2029723686743616,
"density_atomic": 0.06743882389992109,
"volume": 711.7561847049969,
"volume_molar": 8.929783189779272,
"formula_full": "Cs4 Ga2 P8 H6 O28",
"formula_reduced": "Cs2GaP4H3O14",
"formula_anonymous": "AB2C3D4E14",
"energy": -327.71981231,
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"updated_at": "2021-11-28T01:34:25.519000Z",
"spacegroup": 14
},
{
"id": "mp-1245514",
"created_at": "2022-09-04T14:39:17.142243Z",
"structure_string": "Sb2 C3 N6\n1.0\n7.669131 -0.054710 0.056391\n0.997016 3.727016 0.000000\n0.578901 -0.154862 5.213161\nSb C N\n2 3 6\ndirect\n0.265645 0.867177 0.917619 Sb\n0.734355 0.132823 0.082381 Sb\n0.654035 0.672982 0.578285 C\n0.345965 0.327018 0.421715 C\n0.000000 0.000000 0.500000 C\n0.308106 0.345947 0.658051 N\n0.691894 0.654053 0.341949 N\n0.389353 0.305323 0.187209 N\n0.610647 0.694677 0.812791 N\n0.002199 0.998900 0.264081 N\n0.997801 0.001099 0.735919 N\n",
"nsites": 11,
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"elements": [
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"C",
"N"
],
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"density": 4.047684463843533,
"density_atomic": 0.07374550605700417,
"volume": 149.16163151009047,
"volume_molar": 8.166112190409239,
"formula_full": "Sb2 C3 N6",
"formula_reduced": "Sb2(CN2)3",
"formula_anonymous": "A2B3C6",
"energy": -84.09745164,
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"updated_at": "2021-11-28T01:34:25.520000Z",
"spacegroup": 12
},
{
"id": "mp-1060787",
"created_at": "2022-09-04T14:39:06.041287Z",
"structure_string": "Rb1 P1\n1.0\n4.428720 -2.443925 0.000000\n4.428720 2.443925 0.000000\n3.080076 0.000000 4.012413\nRb P\n1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 P\n",
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"formula_full": "Rb1 P1",
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"updated_at": "2021-11-28T01:34:25.520000Z",
"spacegroup": 166
},
{
"id": "mp-1094276",
"created_at": "2022-09-04T14:39:35.394631Z",
"structure_string": "Zr6 Sn6\n1.0\n5.493296 0.000000 0.000000\n0.000000 6.131442 0.000000\n0.000000 0.971271 8.439579\nZr Sn\n6 6\ndirect\n0.250000 0.448447 0.591226 Zr\n0.250000 0.943294 0.615232 Zr\n0.750000 0.551553 0.408774 Zr\n0.750000 0.056706 0.384768 Zr\n0.250000 0.302831 0.234944 Zr\n0.750000 0.697169 0.765056 Zr\n0.250000 0.788675 0.300402 Sn\n0.750000 0.861182 0.082654 Sn\n0.750000 0.358059 0.077661 Sn\n0.250000 0.641941 0.922339 Sn\n0.250000 0.138818 0.917346 Sn\n0.750000 0.211325 0.699598 Sn\n",
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],
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{
"id": "mp-504122",
"created_at": "2022-09-04T14:39:28.542392Z",
"structure_string": "Li8 Fe4 P8 O28\n1.0\n7.583658 -0.106112 -0.079571\n3.328749 6.814878 0.079571\n0.031508 -0.051251 11.050886\nLi Fe P O\n8 4 8 28\ndirect\n0.283256 0.288796 0.999751 Li\n0.711204 0.716744 0.499751 Li\n0.285606 0.285606 0.750000 Li\n0.710853 0.710853 0.750000 Li\n0.289147 0.289147 0.250000 Li\n0.714394 0.714394 0.250000 Li\n0.288796 0.283256 0.500249 Li\n0.716744 0.711204 0.000249 Li\n0.309256 0.691859 0.880582 Fe\n0.308141 0.690744 0.380582 Fe\n0.691859 0.309256 0.619418 Fe\n0.690744 0.308141 0.119418 Fe\n0.308578 0.910253 0.628174 P\n0.089747 0.691422 0.128174 P\n0.090743 0.683709 0.629281 P\n0.316291 0.909257 0.129281 P\n0.683709 0.090743 0.870719 P\n0.909257 0.316291 0.370719 P\n0.910253 0.308578 0.871826 P\n0.691422 0.089747 0.371826 P\n0.100943 0.894386 0.626441 O\n0.105614 0.899057 0.126441 O\n0.416760 0.801791 0.744976 O\n0.419880 0.800607 0.514646 O\n0.198277 0.579039 0.747078 O\n0.198209 0.583240 0.244976 O\n0.199393 0.580120 0.014646 O\n0.420961 0.801723 0.247078 O\n0.204823 0.573619 0.516614 O\n0.426381 0.795177 0.016614 O\n0.727337 0.877950 0.873638 O\n0.122050 0.272663 0.373638 O\n0.124238 0.260135 0.874223 O\n0.739865 0.875762 0.374223 O\n0.260135 0.124238 0.625777 O\n0.875762 0.739865 0.125777 O\n0.877950 0.727337 0.626362 O\n0.272663 0.122050 0.126362 O\n0.573619 0.204823 0.983386 O\n0.795177 0.426381 0.483386 O\n0.579039 0.198277 0.752922 O\n0.800607 0.419880 0.985354 O\n0.801791 0.416760 0.755024 O\n0.801723 0.420961 0.252922 O\n0.580120 0.199393 0.485354 O\n0.583240 0.198209 0.255024 O\n0.894386 0.100943 0.873559 O\n0.899057 0.105614 0.373559 O\n",
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"formula_full": "Li8 Fe4 P8 O28",
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{
"id": "mp-1227779",
"created_at": "2022-09-04T14:39:41.741402Z",
"structure_string": "Co2 H31 S2 N9 O11\n1.0\n0.054993 -0.037384 -7.054902\n2.487399 8.087853 -2.506718\n8.577687 0.038987 -3.455976\nCo H S N O\n2 31 2 9 11\ndirect\n0.535586 0.614570 0.332988 Co\n0.459867 0.377338 0.675213 Co\n0.831769 0.814467 0.194691 H\n0.184487 0.189009 0.798852 H\n0.414263 0.938265 0.319130 H\n0.583718 0.071814 0.685518 H\n0.868129 0.859812 0.421391 H\n0.126946 0.137846 0.581428 H\n0.788358 0.352114 0.240624 H\n0.223199 0.637329 0.745631 H\n0.548960 0.351305 0.247618 H\n0.470100 0.629907 0.730224 H\n0.927573 0.640581 0.143506 H\n0.089408 0.363383 0.847864 H\n0.441500 0.775067 0.057707 H\n0.556871 0.226492 0.941757 H\n0.768563 0.786073 0.049493 H\n0.239477 0.214615 0.949413 H\n0.698549 0.477822 0.086844 H\n0.313981 0.516269 0.899368 H\n0.304574 0.620136 0.163666 H\n0.688566 0.381934 0.825431 H\n0.219732 0.794951 0.214710 H\n0.770516 0.203863 0.782956 H\n0.963320 0.017969 0.297859 H\n0.034122 0.979541 0.706231 H\n0.500172 0.832323 0.479338 H\n0.496688 0.172286 0.525693 H\n0.260695 0.829553 0.489469 H\n0.727991 0.189238 0.517380 H\n0.265563 0.409584 0.479732 H\n0.172096 0.564426 0.560757 H\n0.814058 0.434024 0.469299 H\n0.791911 0.745261 0.754676 S\n0.205121 0.261492 0.247210 S\n0.657101 0.425911 0.212260 N\n0.353717 0.560398 0.773314 N\n0.412024 0.830017 0.414024 N\n0.577369 0.181765 0.592890 N\n0.797452 0.729369 0.160335 N\n0.218269 0.272680 0.835760 N\n0.352124 0.715361 0.172953 N\n0.638271 0.284357 0.822897 N\n0.305534 0.489552 0.516330 N\n0.703523 0.780778 0.620296 O\n0.290145 0.237476 0.381767 O\n0.661524 0.852004 0.862680 O\n0.342756 0.151863 0.144484 O\n0.008513 0.786506 0.682038 O\n0.992774 0.213860 0.324316 O\n0.800700 0.566221 0.851096 O\n0.192533 0.438171 0.144541 O\n0.943686 0.909240 0.304062 O\n0.053290 0.089391 0.698793 O\n0.677364 0.500621 0.500197 O\n",
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{
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}