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{
"id": "jvasp-119685",
"created_at": "2022-09-04T14:38:36.794301Z",
"updated_at": "2022-09-04T14:38:36.794334Z",
"structure_string": "Sr6 Y4 N8\n1.0\n7.643741 0.032064 -0.172939\n-7.274635 7.602826 -0.000001\n-0.039065 -0.037379 6.457171\nSr Y N\n6 4 8\ndirect\n0.222161 0.919956 0.077929 Sr\n0.777838 0.697794 0.422071 Sr\n0.777837 0.080044 0.922071 Sr\n0.222161 0.302206 0.577929 Sr\n-0.000001 0.588148 0.750000 Sr\n-0.000000 0.411852 0.250000 Sr\n0.525373 0.369082 0.091526 Y\n0.474626 0.843709 0.408474 Y\n0.525372 0.156290 0.591526 Y\n0.474626 0.630918 0.908473 Y\n0.379317 0.769943 0.063484 N\n0.213750 0.867665 0.498750 N\n0.786249 0.653913 0.001250 N\n0.786249 0.132335 0.501250 N\n0.213750 0.346087 0.998750 N\n0.620681 0.230057 0.936516 N\n0.379317 0.609375 0.563484 N\n0.620682 0.390625 0.436516 N\n",
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{
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"structure_string": "Ca10 Pt4 N12\n1.0\n5.919338 0.021669 -1.343186\n-3.936236 5.555638 0.000000\n-0.010486 -0.007430 12.082303\nCa Pt N\n10 4 12\ndirect\n-0.000001 0.379247 0.750000 Ca\n-0.000000 0.620753 0.250000 Ca\n0.114110 0.804692 0.001005 Ca\n0.885890 0.690583 0.498994 Ca\n0.885890 0.195309 0.998994 Ca\n0.114109 0.309417 0.501005 Ca\n0.332614 0.033788 0.734758 Ca\n0.667385 0.701174 0.765241 Ca\n0.667385 0.966213 0.265241 Ca\n0.332614 0.298827 0.234758 Ca\n0.527413 0.709341 0.040448 Pt\n0.472587 0.181928 0.459552 Pt\n0.527413 0.818073 0.540448 Pt\n0.472587 0.290660 0.959551 Pt\n0.088088 0.996725 0.373578 N\n0.255100 0.673015 0.628714 N\n0.744899 0.417916 0.871285 N\n0.744900 0.326985 0.371285 N\n0.255100 0.582084 0.128714 N\n0.580044 0.328115 0.615253 N\n0.419955 0.748071 0.884746 N\n0.419955 0.671885 0.384746 N\n0.580045 0.251930 0.115253 N\n0.911911 0.003276 0.626421 N\n0.088088 0.091364 0.873578 N\n0.911911 0.908636 0.126422 N\n",
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"volume": 398.2480004390286,
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{
"id": "jvasp-119683",
"created_at": "2022-09-04T14:38:52.443035Z",
"updated_at": "2022-09-04T14:38:52.443060Z",
"structure_string": "Zr4 Cr4 Ag4 S16\n1.0\n7.387239 0.019769 0.076491\n0.122001 7.386258 0.076491\n0.039747 0.039201 10.546718\nZr Cr Ag S\n4 4 4 16\ndirect\n-0.000125 0.249704 0.624781 Zr\n0.749704 -0.000125 0.374781 Zr\n0.499875 0.749704 0.124781 Zr\n0.249704 0.499875 0.874781 Zr\n0.000059 0.750066 0.625068 Cr\n0.750066 0.500059 0.875068 Cr\n0.250066 0.000059 0.375068 Cr\n0.500059 0.250066 0.125068 Cr\n0.985123 0.515195 0.250161 Ag\n0.485123 0.015195 0.750161 Ag\n0.515195 0.485123 0.500161 Ag\n0.015195 0.985123 0.000161 Ag\n0.772363 0.516214 0.644273 S\n0.992805 0.269668 0.868588 S\n0.227943 0.983841 0.605919 S\n0.516214 0.272363 0.894273 S\n0.269667 0.492805 0.118588 S\n0.507013 0.730135 0.881210 S\n0.730135 0.007013 0.131210 S\n0.769668 0.992805 0.618588 S\n0.272363 0.016214 0.144273 S\n0.492805 0.769668 0.368588 S\n0.727943 0.483841 0.105919 S\n0.016214 0.772363 0.394273 S\n0.983841 0.727943 0.855919 S\n0.007013 0.230135 0.381210 S\n0.483841 0.227943 0.355919 S\n0.230135 0.507013 0.631210 S\n",
"nsites": 28,
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{
"id": "jvasp-119682",
"created_at": "2022-09-04T14:38:52.799609Z",
"updated_at": "2022-09-04T14:38:52.799629Z",
"structure_string": "Y2 Mg2 Ti2 S8\n1.0\n6.647544 0.000416 3.938287\n2.141239 6.118639 3.964786\n-0.011464 0.020991 7.598773\nY Mg Ti S\n2 2 2 8\ndirect\n0.500001 0.500001 0.499998 Y\n0.000002 0.499997 0.500001 Y\n0.878038 0.871957 0.871960 Mg\n0.121961 0.128045 0.128043 Mg\n0.500000 0.500003 0.999997 Ti\n0.500001 0.999997 0.500003 Ti\n0.723778 0.751889 0.751892 S\n0.267891 0.231238 0.732988 S\n0.267886 0.732991 0.231234 S\n0.727559 0.248109 0.248108 S\n0.732112 0.267011 0.768765 S\n0.272440 0.751892 0.751891 S\n0.276225 0.248110 0.248109 S\n0.732112 0.768761 0.267014 S\n",
"nsites": 14,
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"elements": [
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"spacegroup": 74
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{
"id": "jvasp-119681",
"created_at": "2022-09-04T14:38:50.384651Z",
"updated_at": "2022-09-04T14:38:50.384669Z",
"structure_string": "Mg2 Cr3 Fe1 S8\n1.0\n6.182969 0.005759 3.526157\n2.049907 5.840651 3.513372\n0.000320 0.015071 7.117504\nMg Cr Fe S\n2 3 1 8\ndirect\n0.875287 0.875313 0.875280 Mg\n0.124714 0.124687 0.124718 Mg\n0.500001 0.500001 0.000001 Cr\n0.000001 0.499999 0.499999 Cr\n0.500001 -0.000001 0.499999 Cr\n0.500000 0.499999 0.500001 Fe\n0.737262 0.737299 0.737269 S\n0.268090 0.268122 0.708588 S\n0.268112 0.708579 0.268143 S\n0.708593 0.268101 0.268099 S\n0.731888 0.291421 0.731860 S\n0.291409 0.731898 0.731902 S\n0.262741 0.262701 0.262728 S\n0.731912 0.731875 0.291411 S\n",
"nsites": 14,
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"formula_anonymous": "AB2C3D8",
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{
"id": "jvasp-119680",
"created_at": "2022-09-04T14:38:36.776775Z",
"updated_at": "2022-09-04T14:38:36.776812Z",
"structure_string": "Sr8 Sb4 N12\n1.0\n6.538267 -0.015835 -0.000376\n-10.409610 5.284792 -0.000000\n0.000436 0.000859 12.413127\nSr Sb N\n8 4 12\ndirect\n0.499995 0.037571 0.855159 Sr\n0.500005 0.537576 0.644841 Sr\n0.500004 0.962428 0.144841 Sr\n0.499994 0.462423 0.355159 Sr\n0.500060 0.866824 0.575127 Sr\n0.499940 0.366764 0.924873 Sr\n0.499940 0.133175 0.424873 Sr\n0.500059 0.633234 0.075127 Sr\n0.499936 0.753687 0.340495 Sb\n0.500063 0.253750 0.159505 Sb\n0.500063 0.246312 0.659505 Sb\n0.499937 0.746249 0.840495 Sb\n0.000001 0.069351 0.750000 N\n0.000000 0.569437 0.750000 N\n-0.000000 0.430563 0.250000 N\n0.500193 0.075595 0.642164 N\n0.499807 0.575402 0.857836 N\n0.499806 0.924404 0.357836 N\n0.500192 0.424597 0.142164 N\n0.499922 0.153148 0.028190 N\n0.500077 0.653225 0.471810 N\n0.500078 0.846851 0.971810 N\n0.499922 0.346774 0.528190 N\n-0.000000 0.930649 0.250000 N\n",
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],
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"formula_full": "Sr8 Sb4 N12",
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"spacegroup": 64
},
{
"id": "jvasp-11968",
"created_at": "2022-09-04T14:36:01.291343Z",
"updated_at": "2022-09-04T14:36:01.291364Z",
"structure_string": "Al1 Ni3\n1.0\n3.566216 0.000000 0.000000\n0.000000 3.566517 0.000000\n0.000000 0.000000 3.566517\nAl Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Ni\n0.500001 0.000000 0.500000 Ni\n0.500001 0.500000 0.000000 Ni\n",
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"volume": 45.362422690655016,
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"spacegroup": 221
},
{
"id": "jvasp-119679",
"created_at": "2022-09-04T14:38:36.767030Z",
"updated_at": "2022-09-04T14:38:36.767049Z",
"structure_string": "Y2 Mg2 Mn2 S8\n1.0\n6.695308 0.146806 3.884893\n2.382997 6.210728 3.725835\n-0.045317 0.031503 7.445500\nY Mg Mn S\n2 2 2 8\ndirect\n0.499998 0.500010 0.499990 Y\n-0.000000 0.499987 0.500011 Y\n0.872688 0.877342 0.877383 Mg\n0.127314 0.122655 0.122616 Mg\n0.499988 0.499998 0.000003 Mn\n0.500004 -0.000002 0.500003 Mn\n0.715223 0.766717 0.748047 S\n0.278860 0.234481 0.726406 S\n0.260316 0.726369 0.234402 S\n0.729739 0.251795 0.233410 S\n0.739671 0.273632 0.765599 S\n0.270260 0.748219 0.766583 S\n0.284783 0.233277 0.251953 S\n0.721160 0.765519 0.273594 S\n",
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],
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"volume": 307.5739518249254,
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"formula_full": "Y2 Mg2 Mn2 S8",
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{
"id": "jvasp-119678",
"created_at": "2022-09-04T14:38:52.437291Z",
"updated_at": "2022-09-04T14:38:52.437316Z",
"structure_string": "Mg2 V2 Ga2 S8\n1.0\n6.297859 0.000732 3.609795\n1.961676 5.909776 3.875307\n-0.020365 0.030892 7.334226\nMg V Ga S\n2 2 2 8\ndirect\n0.866608 0.883376 0.883410 Mg\n0.118145 0.131871 0.131826 Mg\n0.497564 0.523690 0.981201 V\n0.497564 0.981195 0.523692 V\n0.507292 0.490661 0.490666 Ga\n0.011390 0.490646 0.490644 Ga\n0.754137 0.737123 0.737136 S\n0.268107 0.242506 0.721274 S\n0.268103 0.721297 0.242484 S\n0.711528 0.259557 0.259568 S\n0.729302 0.291064 0.750345 S\n0.271614 0.737134 0.737131 S\n0.269363 0.259553 0.259547 S\n0.729298 0.750320 0.291085 S\n",
"nsites": 14,
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"spacegroup": 44
},
{
"id": "jvasp-119677",
"created_at": "2022-09-04T14:38:36.747118Z",
"updated_at": "2022-09-04T14:38:36.747140Z",
"structure_string": "Ta4 Se4 N4\n1.0\n6.612500 -0.021523 2.535770\n1.182773 3.752558 -0.000000\n-0.020846 0.006570 9.269710\nTa Se N\n4 4 4\ndirect\n0.635353 0.682324 0.855372 Ta\n0.364646 0.317678 0.144628 Ta\n0.210021 0.394989 0.884028 Ta\n0.789978 0.605012 0.115973 Ta\n0.807567 0.596217 0.555286 Se\n0.192432 0.403785 0.444715 Se\n0.324824 0.837589 0.703599 Se\n0.675175 0.162412 0.296402 Se\n0.911767 0.544117 0.879064 N\n0.088232 0.455884 0.120936 N\n0.525574 0.237213 0.885999 N\n0.474425 0.762789 0.114002 N\n",
"nsites": 12,
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"elements": [
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],
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"density": 7.894207808589935,
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"volume": 230.47068029113643,
"volume_molar": 11.566057314718176,
"formula_full": "Ta4 Se4 N4",
"formula_reduced": "TaSeN",
"formula_anonymous": "ABC",
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"spacegroup": 12
},
{
"id": "jvasp-119675",
"created_at": "2022-09-04T14:38:36.723680Z",
"updated_at": "2022-09-04T14:38:36.723719Z",
"structure_string": "Cr2 Co6 N6\n1.0\n6.339860 -0.064894 0.000000\n-3.116810 5.523570 0.000000\n-0.000000 -0.000000 3.885238\nCr Co N\n2 6 6\ndirect\n0.666683 0.333340 0.750000 Cr\n0.333318 0.666661 0.250000 Cr\n0.819226 0.638472 0.250000 Co\n0.819171 0.180744 0.250000 Co\n0.361471 0.180766 0.250000 Co\n0.180775 0.361528 0.750000 Co\n0.180830 0.819257 0.750000 Co\n0.638529 0.819235 0.750000 Co\n0.830643 0.661288 0.750000 N\n0.830577 0.169329 0.750000 N\n0.338652 0.169363 0.750000 N\n0.169358 0.338713 0.250000 N\n0.169424 0.830671 0.250000 N\n0.661349 0.830638 0.250000 N\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.648927517879358,
"density_atomic": 0.10349671530660927,
"volume": 135.26999343433235,
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"formula_full": "Cr2 Co6 N6",
"formula_reduced": "Cr(CoN)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 4.902867121428572,
"spacegroup": 194
},
{
"id": "jvasp-119674",
"created_at": "2022-09-04T14:38:50.312895Z",
"updated_at": "2022-09-04T14:38:50.312922Z",
"structure_string": "Sr8 Ir4 N12\n1.0\n6.277851 -0.006036 -0.265573\n-10.168749 4.932735 -0.000000\n-0.009123 -0.018806 12.460999\nSr Ir N\n8 4 12\ndirect\n0.440080 0.020176 0.855744 Sr\n0.559916 0.580094 0.644256 Sr\n0.559916 0.979821 0.144256 Sr\n0.440080 0.419903 0.355744 Sr\n0.533123 0.874790 0.575517 Sr\n0.466872 0.341665 0.924483 Sr\n0.466873 0.125207 0.424483 Sr\n0.533124 0.658333 0.075517 Sr\n0.408866 0.709669 0.332172 Ir\n0.591130 0.300802 0.167829 Ir\n0.591130 0.290328 0.667829 Ir\n0.408866 0.699196 0.832172 Ir\n-0.000001 0.000514 0.750000 N\n-0.000002 0.619506 0.750000 N\n-0.000001 0.380493 0.250000 N\n0.585485 0.123484 0.632909 N\n0.414512 0.537997 0.867091 N\n0.414511 0.876513 0.367091 N\n0.585485 0.462000 0.132909 N\n0.506212 0.158022 0.041940 N\n0.493785 0.651808 0.458060 N\n0.493784 0.841976 0.958060 N\n0.506211 0.348190 0.541940 N\n-0.000002 0.999484 0.250000 N\n",
"nsites": 24,
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"elements": [
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],
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"density": 7.063492158551461,
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"volume": 385.05187301999666,
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"formula_full": "Sr8 Ir4 N12",
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"formula_anonymous": "AB2C3",
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"spacegroup": 15
}
]
}