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{
"id": "jvasp-120518",
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"structure_string": "Mn6 Ni8 Sb2\n1.0\n4.068142 0.000000 0.000000\n0.000000 6.323444 0.000000\n-0.000000 -0.000000 8.132694\nMn Ni Sb\n6 8 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 -0.000000 0.500000 Mn\n0.499991 -0.000000 0.750000 Mn\n0.500008 -0.000000 0.250000 Mn\n0.500011 0.500000 0.750000 Mn\n0.499989 0.500000 0.250000 Mn\n0.500000 0.770502 -0.000000 Ni\n0.500000 0.770502 0.500000 Ni\n0.500000 0.229498 -0.000000 Ni\n0.500000 0.229498 0.500000 Ni\n0.000021 0.770506 0.750000 Ni\n-0.000021 0.770506 0.250000 Ni\n-0.000021 0.229493 0.250000 Ni\n0.000021 0.229493 0.750000 Ni\n-0.000000 0.500000 -0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n",
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{
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"structure_string": "Na8 Ca4 Si2 P8\n1.0\n9.094383 -0.012606 0.164673\n-4.506472 7.899347 0.164673\n0.000508 0.000873 6.957960\nNa Ca Si P\n8 4 2 8\ndirect\n0.474266 0.942949 0.389212 Na\n0.942948 0.474265 0.889212 Na\n0.863638 0.719728 0.179357 Na\n0.283481 0.133450 0.227669 Na\n0.850949 0.140505 0.204483 Na\n0.133450 0.283481 0.727669 Na\n0.719728 0.863638 0.679357 Na\n0.140506 0.850950 0.704483 Na\n0.529641 0.479642 0.884918 Ca\n0.528142 0.052940 0.890431 Ca\n0.052941 0.528142 0.390431 Ca\n0.479642 0.529641 0.384918 Ca\n0.662849 0.329929 0.499945 Si\n0.329929 0.662849 -0.000055 Si\n0.390542 0.201528 0.624167 P\n0.659186 0.335169 0.169505 P\n0.335169 0.659186 0.669505 P\n0.201529 0.390542 0.124167 P\n0.610073 0.802864 0.089346 P\n0.201544 0.807099 0.104956 P\n0.802864 0.610073 0.589346 P\n0.807098 0.201543 0.604956 P\n",
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{
"id": "jvasp-120511",
"created_at": "2022-09-04T14:38:50.971211Z",
"updated_at": "2022-09-04T14:38:50.971235Z",
"structure_string": "Nd2 Co17 N2\n1.0\n6.322102 0.013223 0.681371\n0.588785 6.294639 0.681371\n0.017998 0.016427 6.411442\nNd Co N\n2 17 2\ndirect\n0.651647 0.651646 0.658946 Nd\n0.348354 0.348354 0.341053 Nd\n0.000000 0.500000 -0.000000 Co\n0.500000 -0.000000 -0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.281078 0.718923 -0.000000 Co\n0.720807 0.000868 0.277730 Co\n-0.000868 0.279193 0.722269 Co\n0.279193 -0.000868 0.722269 Co\n0.000869 0.720807 0.277730 Co\n0.718923 0.281077 -0.000000 Co\n0.657284 0.141313 0.662441 Co\n0.141313 0.657284 0.662440 Co\n0.653165 0.653164 0.130566 Co\n0.342717 0.858688 0.337559 Co\n0.858688 0.342716 0.337559 Co\n0.346836 0.346836 0.869433 Co\n0.096104 0.096104 0.093006 Co\n0.903897 0.903896 0.906993 Co\n0.000001 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n",
"nsites": 21,
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"elements": [
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"density_atomic": 0.08236765186001337,
"volume": 254.95445755440758,
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"formula_full": "Nd2 Co17 N2",
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{
"id": "jvasp-120510",
"created_at": "2022-09-04T14:38:52.473308Z",
"updated_at": "2022-09-04T14:38:52.473335Z",
"structure_string": "Nb4 Cu1 Se8\n1.0\n12.912901 -0.046461 2.994247\n12.446357 3.439969 2.994247\n-0.000999 -0.000134 6.077961\nNb Cu Se\n4 1 8\ndirect\n0.373489 0.373491 0.639303 Nb\n0.873883 0.873884 0.115436 Nb\n0.626509 0.626511 0.360698 Nb\n0.126116 0.126118 0.884564 Nb\n0.000000 0.000000 0.000000 Cu\n0.941132 0.941135 0.717972 Se\n0.438401 0.438402 0.236141 Se\n0.561597 0.561599 0.763859 Se\n0.058866 0.058867 0.282029 Se\n0.690089 0.690091 0.642084 Se\n0.193150 0.193150 0.140142 Se\n0.806849 0.806852 0.859859 Se\n0.309909 0.309910 0.357916 Se\n",
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{
"id": "jvasp-12051",
"created_at": "2022-09-04T14:36:09.844355Z",
"updated_at": "2022-09-04T14:36:09.844378Z",
"structure_string": "Bi2 O2 F2\n1.0\n1.136712 -1.747644 -3.410768\n5.998374 3.863931 0.019248\n0.000000 -2.084797 3.410768\nBi O F\n2 2 2\ndirect\n0.759920 0.279762 0.519840 Bi\n0.240079 0.720237 0.480159 Bi\n0.127262 0.381786 0.254524 O\n0.872737 0.618213 0.745476 O\n0.376294 0.128881 0.752587 F\n0.623705 0.871118 0.247412 F\n",
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"volume": 93.43445841302531,
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"spacegroup": 166
},
{
"id": "jvasp-120509",
"created_at": "2022-09-04T14:38:53.700200Z",
"updated_at": "2022-09-04T14:38:53.700225Z",
"structure_string": "Ni4 Ge4 Mo4\n1.0\n4.984119 -0.016277 0.000000\n-2.428440 4.352515 0.000000\n-0.000000 -0.000000 7.481164\nNi Ge Mo\n4 4 4\ndirect\n0.001958 0.998041 0.243260 Ni\n0.001958 0.998041 0.756740 Ni\n0.651481 0.832978 0.500000 Ni\n0.167020 0.348518 0.500000 Ni\n0.166489 0.833509 0.500000 Ge\n0.342799 0.168067 -0.000000 Ge\n0.831932 0.657199 -0.000000 Ge\n0.830731 0.169268 -0.000000 Ge\n0.667458 0.332541 0.324596 Mo\n0.335375 0.664623 0.186248 Mo\n0.335375 0.664623 0.813752 Mo\n0.667458 0.332541 0.675403 Mo\n",
"nsites": 12,
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"density": 9.318626270512594,
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"formula_full": "Ni4 Ge4 Mo4",
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{
"id": "jvasp-120506",
"created_at": "2022-09-04T14:38:52.924678Z",
"updated_at": "2022-09-04T14:38:52.924713Z",
"structure_string": "Sb4 Te4 Pt4\n1.0\n6.662989 -0.000000 0.000000\n0.000000 6.662989 0.000000\n0.000000 0.000000 6.662989\nSb Te Pt\n4 4 4\ndirect\n0.127157 0.872843 0.372843 Sb\n0.872843 0.372843 0.127157 Sb\n0.372843 0.127157 0.872843 Sb\n0.627157 0.627157 0.627157 Sb\n0.872690 0.127310 0.627310 Te\n0.127310 0.627310 0.872690 Te\n0.627310 0.872690 0.127310 Te\n0.372690 0.372690 0.372690 Te\n0.506073 0.493927 0.993927 Pt\n0.493927 0.993927 0.506073 Pt\n0.993927 0.506073 0.493927 Pt\n0.006073 0.006073 0.006073 Pt\n",
"nsites": 12,
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],
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{
"id": "jvasp-120505",
"created_at": "2022-09-04T14:38:53.107780Z",
"updated_at": "2022-09-04T14:38:53.107811Z",
"structure_string": "Sb4 Te4 Rh4\n1.0\n6.496760 0.000000 0.000000\n0.000000 6.496760 0.000000\n-0.000000 0.000000 6.496760\nSb Te Rh\n4 4 4\ndirect\n0.127533 0.872467 0.372467 Sb\n0.872467 0.372467 0.127533 Sb\n0.372467 0.127533 0.872467 Sb\n0.627533 0.627533 0.627533 Sb\n0.872997 0.127003 0.627003 Te\n0.127003 0.627003 0.872997 Te\n0.627003 0.872997 0.127003 Te\n0.372997 0.372997 0.372997 Te\n0.502306 0.497694 0.997694 Rh\n0.497694 0.997694 0.502306 Rh\n0.997694 0.502306 0.497694 Rh\n0.002306 0.002306 0.002306 Rh\n",
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],
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{
"id": "jvasp-12050",
"created_at": "2022-09-04T14:36:13.136673Z",
"updated_at": "2022-09-04T14:36:13.136701Z",
"structure_string": "Mg1 Re2 O8\n1.0\n5.804737 -0.000253 0.000101\n-2.902587 5.026799 -0.000005\n0.000150 0.000011 6.081865\nMg Re O\n1 2 8\ndirect\n0.999983 0.000001 -0.000001 Mg\n0.333296 0.666643 0.288258 Re\n0.666668 0.333357 0.711742 Re\n0.168119 0.831245 0.193433 O\n0.168671 0.336766 0.193592 O\n0.333265 0.666715 0.574345 O\n0.336811 0.168181 0.806458 O\n0.663154 0.831820 0.193541 O\n0.666699 0.333286 0.425656 O\n0.831292 0.663234 0.806407 O\n0.831845 0.168757 0.806566 O\n",
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{
"id": "jvasp-120499",
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"structure_string": "Sr4 Pr1 Mn5 O15\n1.0\n8.287450 -0.001035 2.220759\n6.513356 5.124257 2.220759\n-0.003705 -0.001283 6.641929\nSr Pr Mn O\n4 1 5 15\ndirect\n0.100108 0.100108 0.098792 Sr\n0.700197 0.700199 0.700386 Sr\n0.299802 0.299803 0.299615 Sr\n0.899891 0.899894 0.901208 Sr\n0.499999 0.500001 0.500000 Pr\n0.500000 0.500001 -0.000000 Mn\n0.299338 0.299339 0.801804 Mn\n0.899064 0.899066 0.400596 Mn\n0.100935 0.100936 0.599404 Mn\n0.700661 0.700663 0.198196 Mn\n0.599835 0.109622 0.599103 O\n0.000000 0.500000 -0.000000 O\n0.205536 0.697240 0.205850 O\n0.598272 0.598274 0.104980 O\n-0.000000 0.000000 0.500000 O\n0.798712 0.798714 0.305928 O\n0.697239 0.205537 0.205850 O\n0.401726 0.401728 0.895020 O\n0.500000 0.000000 0.000000 O\n0.890378 0.400165 0.400898 O\n0.794462 0.302762 0.794150 O\n0.109620 0.599837 0.599103 O\n0.302759 0.794465 0.794150 O\n0.201287 0.201288 0.694072 O\n0.400163 0.890380 0.400898 O\n",
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"id": "jvasp-120497",
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"updated_at": "2022-09-04T14:38:53.079743Z",
"structure_string": "Ta3 Si12 Mo3\n1.0\n13.151320 -0.000000 0.000000\n-0.000000 4.111854 2.345614\n0.000000 -0.001960 4.753121\nTa Si Mo\n3 12 3\ndirect\n0.249262 -0.000000 0.500000 Ta\n0.583844 0.500000 0.500000 Ta\n0.083428 0.500000 0.500000 Ta\n0.081948 0.164316 0.156181 Si\n0.583457 0.161796 0.164730 Si\n0.251142 0.678917 0.158018 Si\n0.750972 0.676804 0.158882 Si\n0.416616 0.162159 0.679597 Si\n0.915832 0.157990 0.675145 Si\n0.081948 0.835683 0.843819 Si\n0.583457 0.838203 0.835270 Si\n0.251142 0.321082 0.841982 Si\n0.750972 0.323195 0.841118 Si\n0.416616 0.837840 0.320402 Si\n0.915832 0.842009 0.324855 Si\n0.916286 0.500000 -0.000000 Mo\n0.416416 0.500000 -0.000000 Mo\n0.750826 -0.000000 0.500000 Mo\n",
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{
"id": "jvasp-120494",
"created_at": "2022-09-04T14:38:52.403834Z",
"updated_at": "2022-09-04T14:38:52.403858Z",
"structure_string": "Ti2 Cr2 Cu2 S8\n1.0\n6.132203 -0.005760 -3.417736\n-2.030634 5.691327 -3.573539\n0.008518 0.005760 7.020310\nTi Cr Cu S\n2 2 2 8\ndirect\n0.000000 0.500000 0.000000 Ti\n0.000000 -0.000000 0.500000 Ti\n0.500000 0.500000 -0.000000 Cr\n0.000001 0.500000 0.500000 Cr\n0.624446 0.874446 0.750000 Cu\n0.375555 0.125555 0.250000 Cu\n0.233482 0.743309 0.490173 S\n0.753137 0.743309 0.009827 S\n0.754404 0.737343 0.482939 S\n0.754404 0.271464 0.017061 S\n0.766519 0.256691 0.509827 S\n0.246864 0.256691 0.990172 S\n0.245596 0.262657 0.517061 S\n0.245597 0.728536 0.982939 S\n",
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}
]
}