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{
"id": "jvasp-112649",
"created_at": "2022-09-04T14:38:41.608260Z",
"updated_at": "2022-09-04T14:38:41.608286Z",
"structure_string": "Re4 Mo2 Se8\n1.0\n6.712725 -0.011420 -0.433256\n-0.454499 6.697412 -0.397443\n-0.008808 0.000710 6.731486\nRe Mo Se\n4 2 8\ndirect\n0.546300 0.413580 0.237839 Re\n0.763746 0.455199 0.587586 Re\n0.584634 0.764333 0.452628 Re\n0.452771 0.586905 0.763947 Re\n0.234667 0.543294 0.412513 Mo\n0.412707 0.235601 0.547785 Mo\n0.369703 0.732913 0.122387 Se\n0.123354 0.369222 0.738139 Se\n0.739598 0.126555 0.369096 Se\n0.630628 0.269152 0.878421 Se\n0.872064 0.631415 0.266754 Se\n0.267874 0.873370 0.628011 Se\n0.214029 0.208040 0.207416 Se\n0.787925 0.790419 0.787483 Se\n",
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],
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"formula_full": "Re4 Mo2 Se8",
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{
"id": "jvasp-112478",
"created_at": "2022-09-04T14:38:40.597835Z",
"updated_at": "2022-09-04T14:38:40.597844Z",
"structure_string": "Ho6 Pt8\n1.0\n7.125000 0.010646 -3.216007\n-4.983170 5.092519 -3.216007\n0.004468 0.010646 7.817180\nHo Pt\n6 8\ndirect\n0.974070 0.594955 0.721875 Ho\n0.721876 0.974070 0.594954 Ho\n0.594955 0.721876 0.974069 Ho\n0.025932 0.405047 0.278125 Ho\n0.278126 0.025932 0.405047 Ho\n0.405047 0.278126 0.025931 Ho\n0.000000 0.000000 0.000000 Pt\n0.500001 0.500001 0.500000 Pt\n0.936995 0.771622 0.449578 Pt\n0.449578 0.936995 0.771621 Pt\n0.771622 0.449579 0.936995 Pt\n0.063007 0.228380 0.550423 Pt\n0.550423 0.063007 0.228380 Pt\n0.228380 0.550423 0.063006 Pt\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.049201807742598615,
"volume": 284.54239066258714,
"volume_molar": 12.23967377683578,
"formula_full": "Ho6 Pt8",
"formula_reduced": "Ho3Pt4",
"formula_anonymous": "A3B4",
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},
{
"id": "jvasp-22408",
"created_at": "2022-09-04T14:38:31.013875Z",
"updated_at": "2022-09-04T14:38:31.013894Z",
"structure_string": "Sm2 Cu4 O8\n1.0\n5.156941 0.100497 -2.575099\n-1.400020 4.946476 -2.608988\n-0.052218 -0.026189 6.346773\nSm Cu O\n2 4 8\ndirect\n0.874998 0.124999 0.749997 Sm\n0.125001 0.875002 0.250003 Sm\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500001 0.000000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.500000 0.500001 0.500000 Cu\n0.712280 0.531201 0.852537 O\n0.140257 0.821339 0.852537 O\n0.287719 0.468801 0.147463 O\n0.859742 0.178662 0.147463 O\n0.531235 0.140277 0.352538 O\n0.821303 0.712263 0.352538 O\n0.178696 0.287738 0.647461 O\n0.468765 0.859724 0.647461 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cu-O-Sm",
"density": 7.013189573898452,
"density_atomic": 0.08658405329402451,
"volume": 161.69259196561768,
"volume_molar": 6.955253919044249,
"formula_full": "Sm2 Cu4 O8",
"formula_reduced": "Sm(CuO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.4193176821428568,
"spacegroup": 88
},
{
"id": "jvasp-111523",
"created_at": "2022-09-04T14:38:40.561565Z",
"updated_at": "2022-09-04T14:38:40.561586Z",
"structure_string": "Er1 Ti1 Fe11 C1\n1.0\n4.427075 0.000000 -1.780403\n2.226495 5.986895 -0.857982\n0.020326 0.005277 6.444835\nEr Ti Fe C\n1 1 11 1\ndirect\n0.008189 0.991810 0.008190 Er\n0.631997 0.368004 0.631997 Ti\n0.725205 0.774796 0.225205 Fe\n0.276899 0.223102 0.776898 Fe\n0.497957 0.781516 0.777429 Fe\n0.497957 0.222572 0.218485 Fe\n0.501089 0.997543 0.500101 Fe\n0.001469 0.997543 0.500101 Fe\n0.501089 0.499899 0.002458 Fe\n0.001470 0.499899 0.002458 Fe\n0.354978 0.645022 0.354979 Fe\n0.000140 0.357290 0.357571 Fe\n0.000140 0.642430 0.642710 Fe\n0.501416 0.998584 0.001418 C\n",
"nsites": 14,
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"elements": [
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"Fe",
"C"
],
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"density": 8.169385156944529,
"density_atomic": 0.08185579684802295,
"volume": 171.03248076606,
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"formula_full": "Er1 Ti1 Fe11 C1",
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"formula_anonymous": "ABCD11",
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"spacegroup": 44
},
{
"id": "jvasp-20991",
"created_at": "2022-09-04T14:38:39.231075Z",
"updated_at": "2022-09-04T14:38:39.231103Z",
"structure_string": "Nd2 Cu4 O8\n1.0\n5.209209 0.099614 -2.609795\n-1.420854 4.994319 -2.642056\n-0.055169 -0.031135 6.392655\nNd Cu O\n2 4 8\ndirect\n0.874993 0.124993 0.749986 Nd\n0.125008 0.875007 0.250014 Nd\n0.500000 -0.000000 -0.000001 Cu\n0.500000 0.500000 -0.000001 Cu\n0.000000 0.500001 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.707398 0.531233 0.850999 O\n0.143602 0.819767 0.850999 O\n0.292603 0.468767 0.149001 O\n0.856399 0.180234 0.149000 O\n0.531309 0.143637 0.350998 O\n0.819690 0.707361 0.350997 O\n0.180311 0.292639 0.649003 O\n0.468692 0.856364 0.649002 O\n",
"nsites": 14,
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"elements": [
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"density": 6.710003567845444,
"density_atomic": 0.08435235510086815,
"volume": 165.97046974276967,
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"formula_full": "Nd2 Cu4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 88
},
{
"id": "jvasp-112568",
"created_at": "2022-09-04T14:38:41.500361Z",
"updated_at": "2022-09-04T14:38:41.500382Z",
"structure_string": "Tm6 Si6 Ni2\n1.0\n5.198519 -0.011168 1.789154\n3.553730 3.794170 1.789154\n-0.033599 -0.014523 13.371922\nTm Si Ni\n6 6 2\ndirect\n0.468803 0.468803 0.380467 Tm\n0.531197 0.531197 0.619532 Tm\n0.601139 0.601138 0.078756 Tm\n0.398861 0.398862 0.921243 Tm\n0.252170 0.252170 0.227484 Tm\n0.747830 0.747830 0.772515 Tm\n0.954991 0.954990 0.235888 Si\n0.045009 0.045010 0.764111 Si\n0.883289 0.883288 0.075845 Si\n0.116711 0.116712 0.924154 Si\n0.863183 0.863183 0.543244 Si\n0.136816 0.136817 0.456755 Si\n0.751167 0.751166 0.400358 Ni\n0.248833 0.248834 0.599642 Ni\n",
"nsites": 14,
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"elements": [
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"Si",
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],
"chemical_system": "Ni-Si-Tm",
"density": 8.156764160683608,
"density_atomic": 0.05291988221594862,
"volume": 264.55085336113575,
"volume_molar": 11.37973197942056,
"formula_full": "Tm6 Si6 Ni2",
"formula_reduced": "Tm3Si3Ni",
"formula_anonymous": "AB3C3",
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"spacegroup": 12
},
{
"id": "jvasp-119291",
"created_at": "2022-09-04T14:38:47.670003Z",
"updated_at": "2022-09-04T14:38:47.670028Z",
"structure_string": "Cd2 Fe4 O8\n1.0\n5.177399 -0.000691 -2.991144\n-1.725061 4.881616 -2.991053\n0.000493 0.000669 5.979305\nCd Fe O\n2 4 8\ndirect\n0.375005 0.125005 0.250001 Cd\n0.624995 0.874996 0.750002 Cd\n-0.000000 0.500000 0.500002 Fe\n0.500001 0.500000 0.000002 Fe\n-0.000000 0.000000 0.500001 Fe\n0.000001 0.500000 0.000001 Fe\n0.186641 0.728841 0.457800 O\n0.228959 0.271159 0.957801 O\n0.228829 0.686641 0.957811 O\n0.228830 0.271020 0.542190 O\n0.771170 0.313360 0.042191 O\n0.771169 0.728981 0.457812 O\n0.813359 0.271160 0.542202 O\n0.771041 0.728842 0.042202 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.330738663136677,
"density_atomic": 0.09263224309368681,
"volume": 151.13528003246793,
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"formula_full": "Cd2 Fe4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-20945",
"created_at": "2022-09-04T14:38:30.821334Z",
"updated_at": "2022-09-04T14:38:30.821361Z",
"structure_string": "Ti4 Cu2 S8\n1.0\n6.135424 -0.000000 3.542288\n2.045141 5.784533 3.542288\n-0.000000 -0.000000 7.084577\nTi Cu S\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000001 Ti\n0.500000 0.500000 0.500001 Ti\n0.875000 0.875000 0.875001 Cu\n0.125000 0.125000 0.125000 Cu\n0.744954 0.744954 0.744956 S\n0.255045 0.255045 0.734866 S\n0.255045 0.734865 0.255046 S\n0.734865 0.255045 0.255046 S\n0.744954 0.265135 0.744956 S\n0.265135 0.744954 0.744956 S\n0.255045 0.255045 0.255046 S\n0.744954 0.744954 0.265136 S\n",
"nsites": 14,
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],
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"density": 3.7979614549400296,
"density_atomic": 0.05568025646318808,
"volume": 251.4356234917098,
"volume_molar": 10.815576548181708,
"formula_full": "Ti4 Cu2 S8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-120608",
"created_at": "2022-09-04T14:38:47.651181Z",
"updated_at": "2022-09-04T14:38:47.651202Z",
"structure_string": "Li4 Nd4 Ge6\n1.0\n9.628892 0.001859 0.000000\n-8.605814 4.319203 0.000000\n-0.000000 0.000000 6.933408\nLi Nd Ge\n4 4 6\ndirect\n0.808886 0.191114 0.438009 Li\n0.191114 0.808885 0.561992 Li\n0.808886 0.191114 0.061992 Li\n0.191114 0.808885 0.938009 Li\n0.552065 0.447934 0.750000 Nd\n0.447935 0.552065 0.250000 Nd\n0.342606 0.657393 0.750000 Nd\n0.657394 0.342606 0.250000 Nd\n0.937445 0.062555 0.934416 Ge\n0.062555 0.937444 0.065585 Ge\n0.937445 0.062555 0.565585 Ge\n0.062555 0.937444 0.434416 Ge\n0.720283 0.279717 0.750000 Ge\n0.279717 0.720282 0.250000 Ge\n",
"nsites": 14,
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],
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"density": 5.990009552996016,
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"volume": 288.46539263795466,
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"formula_full": "Li4 Nd4 Ge6",
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},
{
"id": "jvasp-21076",
"created_at": "2022-09-04T14:38:31.265475Z",
"updated_at": "2022-09-04T14:38:31.265500Z",
"structure_string": "Li2 Ti4 O8\n1.0\n5.160405 -0.000000 2.979361\n1.720135 4.865277 2.979361\n0.000000 0.000000 5.958722\nLi Ti O\n2 4 8\ndirect\n0.125000 0.125000 0.125000 Li\n0.875001 0.875001 0.874998 Li\n0.500001 0.500000 0.499999 Ti\n0.500000 0.000000 0.499999 Ti\n0.000000 0.500000 0.499999 Ti\n0.500001 0.500000 -0.000001 Ti\n0.261918 0.261918 0.714248 O\n0.738084 0.738083 0.738081 O\n0.738084 0.738083 0.285750 O\n0.261918 0.714249 0.261917 O\n0.261918 0.261918 0.261917 O\n0.285752 0.738083 0.738081 O\n0.738083 0.285752 0.738081 O\n0.714249 0.261918 0.261917 O\n",
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"spacegroup": 227
},
{
"id": "jvasp-27009",
"created_at": "2022-09-04T14:38:32.893973Z",
"updated_at": "2022-09-04T14:38:32.893999Z",
"structure_string": "Er2 Ni8 As4\n1.0\n7.237703 0.000000 0.000000\n-0.000000 7.237703 0.000000\n0.000000 0.000000 3.781054\nEr Ni As\n2 8 4\ndirect\n0.000000 0.000000 0.499999 Er\n0.500000 0.500000 0.000000 Er\n0.088446 0.346036 0.000000 Ni\n0.846035 0.411554 0.499999 Ni\n0.153964 0.588445 0.499999 Ni\n0.911554 0.653964 0.000000 Ni\n0.411554 0.846035 0.499999 Ni\n0.588445 0.153964 0.499999 Ni\n0.346036 0.088446 0.000000 Ni\n0.653964 0.911554 0.000000 Ni\n0.782500 0.217499 0.000000 As\n0.717499 0.717499 0.499999 As\n0.282501 0.282501 0.499999 As\n0.217499 0.782500 0.000000 As\n",
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],
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"volume": 198.0680361266009,
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"formula_full": "Er2 Ni8 As4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 136
},
{
"id": "jvasp-111546",
"created_at": "2022-09-04T14:38:41.070704Z",
"updated_at": "2022-09-04T14:38:41.070729Z",
"structure_string": "Mg2 Mn3 Ni1 S8\n1.0\n6.133347 0.032492 3.610878\n2.081096 5.769485 3.610722\n0.047385 0.033344 7.117139\nMg Mn Ni S\n2 3 1 8\ndirect\n0.876732 0.876719 0.876730 Mg\n0.123271 0.123278 0.123271 Mg\n0.500000 0.500001 -0.000000 Mn\n0.000001 0.499999 0.500000 Mn\n0.500001 -0.000001 0.500001 Mn\n0.500003 0.499997 0.500000 Ni\n0.737964 0.737975 0.737965 S\n0.263616 0.263634 0.704960 S\n0.263625 0.704963 0.263631 S\n0.704960 0.263631 0.263618 S\n0.736379 0.295034 0.736371 S\n0.295044 0.736366 0.736380 S\n0.262039 0.262023 0.262035 S\n0.736387 0.736363 0.295040 S\n",
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"density_atomic": 0.05602282154085446,
"volume": 249.89815962394087,
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"formula_full": "Mg2 Mn3 Ni1 S8",
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}
]
}