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{
"id": "jvasp-21542",
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"structure_string": "Nd8 Si12 Rh4\n1.0\n4.142351 -7.174763 -0.000000\n4.142351 7.174763 0.000000\n0.000000 -0.000000 8.422604\nNd Si Rh\n8 12 4\ndirect\n-0.000016 0.499992 0.750000 Nd\n0.499992 -0.000016 0.250000 Nd\n0.499992 0.500008 0.250000 Nd\n0.000016 0.500008 0.250000 Nd\n0.500008 0.000016 0.750000 Nd\n0.500008 0.499992 0.750000 Nd\n0.000000 0.000000 0.750000 Nd\n0.000000 0.000000 0.250000 Nd\n0.166933 0.833067 -0.000010 Si\n0.166933 0.833067 0.500010 Si\n0.666132 0.833067 0.500010 Si\n0.666132 0.833067 -0.000010 Si\n0.166933 0.333867 -0.000010 Si\n0.833067 0.666132 0.000010 Si\n0.166933 0.333867 0.500010 Si\n0.333867 0.166933 0.000010 Si\n0.333867 0.166933 0.499990 Si\n0.833067 0.666132 0.499990 Si\n0.833067 0.166933 0.499990 Si\n0.833067 0.166933 0.000010 Si\n0.333333 0.666667 0.500000 Rh\n0.666667 0.333333 0.000000 Rh\n0.333333 0.666667 -0.000000 Rh\n0.666667 0.333333 0.499999 Rh\n",
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{
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"structure_string": "Na8 Se16\n1.0\n8.567923 0.062027 -3.898978\n-5.035470 7.787809 -1.615318\n0.040106 -0.062027 9.413274\nNa Se\n8 16\ndirect\n0.496175 0.875000 0.871174 Na\n0.003826 0.128825 0.625000 Na\n0.996174 0.621175 0.125000 Na\n0.503826 0.375000 0.378825 Na\n0.500000 0.943354 0.443353 Na\n0.500000 0.556647 0.056647 Na\n0.000000 0.806646 0.806646 Na\n0.000000 0.193353 0.193352 Na\n0.743677 0.723110 0.432981 Se\n0.756323 0.729434 0.939304 Se\n0.243677 0.182982 0.973109 Se\n0.709872 0.020567 0.276890 Se\n0.790128 0.060695 0.817018 Se\n0.209872 0.026890 0.270566 Se\n0.240169 0.018710 0.536600 Se\n0.482110 0.463400 0.703569 Se\n0.740169 0.286600 0.268709 Se\n0.517891 0.221460 0.981290 Se\n0.256323 0.689305 0.979433 Se\n0.017891 0.731290 0.471459 Se\n0.982110 0.453569 0.713399 Se\n0.259831 0.528540 0.546430 Se\n0.759831 0.296431 0.778540 Se\n0.290128 0.567018 0.310695 Se\n",
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{
"id": "jvasp-56567",
"created_at": "2022-09-04T14:38:35.384302Z",
"updated_at": "2022-09-04T14:38:35.384316Z",
"structure_string": "Mo12 Pt8 N4\n1.0\n6.895414 -0.000000 0.000000\n0.000000 6.895414 -0.000000\n-0.000000 0.000000 6.895414\nMo Pt N\n12 8 4\ndirect\n0.625000 0.700564 0.950564 Mo\n0.799435 0.049435 0.125000 Mo\n0.125000 0.799435 0.049435 Mo\n0.299435 0.450564 0.875000 Mo\n0.049435 0.125000 0.799435 Mo\n0.875000 0.299435 0.450564 Mo\n0.950564 0.625000 0.700564 Mo\n0.375000 0.200565 0.549435 Mo\n0.549435 0.375000 0.200565 Mo\n0.700564 0.950564 0.625000 Mo\n0.450564 0.875000 0.299435 Mo\n0.200565 0.549435 0.375000 Mo\n0.943434 0.443434 0.056565 Pt\n0.056565 0.943434 0.443434 Pt\n0.556565 0.556565 0.556565 Pt\n0.693434 0.306565 0.806565 Pt\n0.806565 0.693434 0.306565 Pt\n0.306565 0.806565 0.693434 Pt\n0.193435 0.193435 0.193435 Pt\n0.443434 0.056565 0.943434 Pt\n0.125000 0.375000 0.625000 N\n0.375000 0.625000 0.125000 N\n0.875000 0.875000 0.875000 N\n0.625000 0.125000 0.375000 N\n",
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{
"id": "jvasp-51636",
"created_at": "2022-09-04T14:38:35.598311Z",
"updated_at": "2022-09-04T14:38:35.598337Z",
"structure_string": "Nd6 Cu2 Si2 Se14\n1.0\n5.303187 -9.185390 0.000000\n5.303188 9.185390 0.000000\n0.000000 0.000000 6.068425\nNd Cu Si Se\n6 2 2 14\ndirect\n0.643884 0.772383 0.249084 Nd\n0.128500 0.356116 0.249084 Nd\n0.227617 0.871500 0.249084 Nd\n0.772383 0.128500 0.749084 Nd\n0.356116 0.227617 0.749084 Nd\n0.871500 0.643884 0.749084 Nd\n0.000000 0.000000 0.721320 Cu\n0.000000 0.000000 0.221321 Cu\n0.333333 0.666667 0.835273 Si\n0.666667 0.333333 0.335273 Si\n0.895581 0.417634 0.484295 Se\n0.257306 0.164491 0.232662 Se\n0.522052 0.104419 0.484295 Se\n0.092815 0.257306 0.732661 Se\n0.907185 0.742694 0.232662 Se\n0.666667 0.333333 0.961683 Se\n0.742694 0.835510 0.732661 Se\n0.582367 0.477949 0.484295 Se\n0.104419 0.582367 0.984294 Se\n0.164491 0.907185 0.732661 Se\n0.477949 0.895581 0.984294 Se\n0.333333 0.666667 0.461684 Se\n0.417634 0.522052 0.984294 Se\n0.835509 0.092815 0.232662 Se\n",
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{
"id": "jvasp-119142",
"created_at": "2022-09-04T14:38:35.432877Z",
"updated_at": "2022-09-04T14:38:35.432902Z",
"structure_string": "Sr2 La2 Ga6 O14\n1.0\n8.089927 0.014992 0.000000\n-0.001758 8.089940 0.000000\n-0.000000 -0.000000 5.363498\nSr La Ga O\n2 2 6 14\ndirect\n0.161691 0.838309 0.491631 Sr\n0.838309 0.161691 0.491631 Sr\n0.663457 0.663457 0.506860 La\n0.336543 0.336543 0.506860 La\n0.500000 -0.000000 0.000665 Ga\n-0.000000 0.500000 0.000665 Ga\n0.356301 0.643699 0.032576 Ga\n0.855771 0.855770 0.966317 Ga\n0.643699 0.356301 0.032576 Ga\n0.144229 0.144229 0.966317 Ga\n0.165513 0.580606 0.206714 O\n0.659763 0.908518 0.791362 O\n0.834487 0.419394 0.206714 O\n0.340237 0.091481 0.791362 O\n0.091481 0.340237 0.791362 O\n0.580606 0.165513 0.206714 O\n0.851886 0.851886 0.304888 O\n0.419394 0.834486 0.206714 O\n0.148114 0.148114 0.304888 O\n0.631355 0.368645 0.693219 O\n0.000000 0.000000 0.815079 O\n0.368645 0.631355 0.693219 O\n0.908519 0.659763 0.791362 O\n0.500000 0.500000 0.200312 O\n",
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{
"id": "jvasp-111691",
"created_at": "2022-09-04T14:38:40.996372Z",
"updated_at": "2022-09-04T14:38:40.996396Z",
"structure_string": "La4 P4 O16\n1.0\n5.235723 0.000000 0.000000\n-0.000000 7.427227 0.000000\n0.000000 0.000000 9.208445\nLa P O\n4 4 16\ndirect\n0.250000 0.980656 0.304818 La\n0.250000 0.480656 0.195182 La\n0.750000 0.019344 0.695181 La\n0.750000 0.519345 0.804818 La\n0.750000 0.249982 0.079408 P\n0.750000 0.749982 0.420592 P\n0.250000 0.750018 0.920591 P\n0.250000 0.250018 0.579408 P\n0.250000 0.798749 0.083657 O\n0.250000 0.298749 0.416343 O\n0.506165 0.686586 0.343722 O\n0.993834 0.186586 0.156278 O\n0.006165 0.313414 0.656278 O\n0.493835 0.813415 0.843721 O\n0.493835 0.313414 0.656278 O\n0.750000 0.462381 0.084929 O\n0.993834 0.686586 0.343722 O\n0.506165 0.186586 0.156278 O\n0.750000 0.701252 0.583657 O\n0.750000 0.962381 0.415071 O\n0.250000 0.537620 0.915070 O\n0.250000 0.037620 0.584929 O\n0.006165 0.813415 0.843721 O\n0.750000 0.201251 0.916342 O\n",
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{
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"created_at": "2022-09-04T14:38:35.516422Z",
"updated_at": "2022-09-04T14:38:35.516439Z",
"structure_string": "Na4 Fe2 As2 C2 O14\n1.0\n0.000000 5.252936 -0.032520\n6.770586 0.000000 0.000000\n0.000000 -0.074676 -9.018140\nNa Fe As C O\n4 2 2 2 14\ndirect\n0.771793 0.497818 0.216392 Na\n0.771793 0.002182 0.216392 Na\n0.228207 0.502182 0.783608 Na\n0.228207 0.997819 0.783608 Na\n0.215107 0.250000 0.352721 Fe\n0.784893 0.750000 0.647279 Fe\n0.290868 0.750000 0.422891 As\n0.709132 0.250000 0.577109 As\n0.282627 0.250000 0.072599 C\n0.717373 0.750000 0.927401 C\n0.536981 0.750000 0.825070 O\n0.798323 0.045343 0.674837 O\n0.798323 0.454658 0.674837 O\n0.157138 0.750000 0.597168 O\n0.379580 0.250000 0.551559 O\n0.620420 0.750000 0.448441 O\n0.053030 0.250000 0.127167 O\n0.201677 0.545343 0.325163 O\n0.201677 0.954658 0.325163 O\n0.463019 0.250000 0.174930 O\n0.946970 0.750000 0.872833 O\n0.667832 0.750000 0.063853 O\n0.842862 0.250000 0.402832 O\n0.332168 0.250000 0.936147 O\n",
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{
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"created_at": "2022-09-04T14:38:35.517082Z",
"updated_at": "2022-09-04T14:38:35.517097Z",
"structure_string": "Li14 V2 N8\n1.0\n6.716990 0.000000 -0.000000\n0.000000 6.716990 0.000000\n0.000000 0.000000 4.841638\nLi V N\n14 2 8\ndirect\n0.000000 0.500000 0.075630 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.924371 Li\n0.263484 0.263484 0.500000 Li\n0.736516 0.736516 0.500000 Li\n0.763484 0.763484 0.000000 Li\n0.236516 0.236516 0.000000 Li\n0.236516 0.763484 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.763484 0.236516 0.000000 Li\n0.263484 0.736516 0.500000 Li\n0.500000 0.000000 0.424371 Li\n0.736516 0.263484 0.500000 Li\n0.000000 0.500000 0.575630 Li\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.226828 0.000000 0.714239 N\n0.500000 0.726828 0.214239 N\n0.773172 0.000000 0.714239 N\n0.000000 0.773172 0.285762 N\n0.500000 0.273172 0.214239 N\n0.000000 0.226828 0.285762 N\n0.273172 0.500000 0.785762 N\n0.726828 0.500000 0.785762 N\n",
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{
"id": "jvasp-56548",
"created_at": "2022-09-04T14:38:35.555323Z",
"updated_at": "2022-09-04T14:38:35.555361Z",
"structure_string": "Tb16 Cd4 Co4\n1.0\n8.184293 -0.000000 4.725203\n2.728098 7.716224 4.725203\n0.000000 0.000000 9.450407\nTb Cd Co\n16 4 4\ndirect\n0.188528 0.811472 0.188528 Tb\n0.188528 0.811472 0.811472 Tb\n0.937836 0.562164 0.937836 Tb\n0.346686 0.959943 0.346685 Tb\n0.562164 0.937835 0.937836 Tb\n0.937836 0.937835 0.562164 Tb\n0.346686 0.346685 0.959943 Tb\n0.562164 0.937835 0.562164 Tb\n0.188528 0.188528 0.811472 Tb\n0.811472 0.188528 0.188528 Tb\n0.937836 0.562164 0.562164 Tb\n0.811472 0.811472 0.188528 Tb\n0.811472 0.188528 0.811472 Tb\n0.562164 0.562164 0.937836 Tb\n0.346686 0.346685 0.346686 Tb\n0.959943 0.346685 0.346685 Tb\n0.580946 0.257160 0.580946 Cd\n0.580946 0.580946 0.580946 Cd\n0.580946 0.580946 0.257160 Cd\n0.257161 0.580946 0.580946 Cd\n0.577202 0.140933 0.140933 Co\n0.140933 0.140933 0.140933 Co\n0.140933 0.140933 0.577202 Co\n0.140933 0.577202 0.140933 Co\n",
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{
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"created_at": "2022-09-04T14:38:40.717262Z",
"updated_at": "2022-09-04T14:38:40.717284Z",
"structure_string": "Sm6 Mn2 Ga2 S14\n1.0\n9.815257 -0.000000 -0.000000\n-4.907628 8.500262 0.000000\n0.000000 0.000000 6.198248\nSm Mn Ga S\n6 2 2 14\ndirect\n0.777019 0.155014 0.236222 Sm\n0.377996 0.222981 0.236222 Sm\n0.844986 0.622004 0.236222 Sm\n0.222981 0.844985 0.736222 Sm\n0.622004 0.777019 0.736222 Sm\n0.155014 0.377995 0.736222 Sm\n0.000000 0.000000 0.036001 Mn\n0.000000 0.000000 0.536001 Mn\n0.666667 0.333333 0.659651 Ga\n0.333333 0.666667 0.159650 Ga\n0.432004 0.521158 0.006254 S\n0.478842 0.910846 0.006254 S\n0.089153 0.567996 0.006254 S\n0.567996 0.478842 0.506255 S\n0.521158 0.089153 0.506255 S\n0.910847 0.432004 0.506255 S\n0.242420 0.139324 0.813090 S\n0.757580 0.860676 0.313089 S\n0.139323 0.896903 0.313089 S\n0.896904 0.757580 0.813090 S\n0.666667 0.333333 0.024655 S\n0.860677 0.103096 0.813090 S\n0.103096 0.242420 0.313089 S\n0.333333 0.666667 0.524655 S\n",
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{
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"structure_string": "Ho4 Ni4 B16\n1.0\n6.261097 -0.007734 -2.647591\n-2.753797 5.622988 -2.647591\n0.004831 0.007734 6.797871\nHo Ni B\n4 4 16\ndirect\n0.794804 0.794805 0.000001 Ho\n0.205196 0.205196 0.000000 Ho\n0.750000 0.250000 0.500000 Ho\n0.250000 0.750000 0.500000 Ho\n0.271278 0.500000 0.771278 Ni\n0.728722 0.500001 0.228722 Ni\n0.500000 0.728722 0.228722 Ni\n0.500000 0.271278 0.771278 Ni\n0.418890 0.418890 0.531542 B\n0.887348 0.887348 0.468458 B\n0.581111 0.112653 0.000000 B\n0.112652 0.581111 0.000000 B\n0.581111 0.581111 0.468458 B\n0.112652 0.112652 0.531542 B\n0.888942 0.724983 0.613925 B\n0.724983 0.111059 0.836042 B\n0.888942 0.275018 0.163959 B\n0.111058 0.724983 0.836041 B\n0.887348 0.418890 0.000001 B\n0.275017 0.888942 0.163959 B\n0.724983 0.888942 0.613925 B\n0.275017 0.111059 0.386076 B\n0.111059 0.275017 0.386076 B\n0.418890 0.887348 0.000000 B\n",
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},
{
"id": "jvasp-112537",
"created_at": "2022-09-04T14:38:40.627369Z",
"updated_at": "2022-09-04T14:38:40.627384Z",
"structure_string": "Cu4 Ni4 Sb4 S12\n1.0\n4.865227 0.000000 0.000000\n0.000000 7.490678 0.000000\n0.000000 0.000000 12.392772\nCu Ni Sb S\n4 4 4 12\ndirect\n0.520523 0.618034 0.939801 Cu\n0.020523 0.881966 0.060199 Cu\n0.479477 0.118034 0.560199 Cu\n0.979478 0.381966 0.439801 Cu\n0.989872 0.868742 0.747850 Ni\n0.489872 0.631259 0.252150 Ni\n0.010129 0.368741 0.752150 Ni\n0.510129 0.131259 0.247850 Ni\n0.431114 0.127706 0.864542 Sb\n0.931115 0.372294 0.135457 Sb\n0.568886 0.627706 0.635457 Sb\n0.068886 0.872294 0.364542 Sb\n0.782007 0.370186 0.910192 S\n0.770657 0.870167 0.905881 S\n0.270657 0.629833 0.094119 S\n0.229343 0.370167 0.594119 S\n0.729344 0.129833 0.405881 S\n0.221619 0.622053 0.796112 S\n0.721619 0.877947 0.203888 S\n0.778382 0.122053 0.703888 S\n0.278381 0.377947 0.296112 S\n0.217994 0.870186 0.589807 S\n0.717994 0.629814 0.410192 S\n0.282006 0.129814 0.089807 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cu",
"Ni",
"Sb",
"S"
],
"chemical_system": "Cu-Ni-S-Sb",
"density": 5.003150333305506,
"density_atomic": 0.05313963232966594,
"volume": 451.6403096489184,
"volume_molar": 11.332672989982386,
"formula_full": "Cu4 Ni4 Sb4 S12",
"formula_reduced": "CuNiSbS3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.3982914916666669,
"spacegroup": 19
}
]
}