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{
"id": "jvasp-110974",
"created_at": "2022-09-04T14:38:46.370362Z",
"updated_at": "2022-09-04T14:38:46.370387Z",
"structure_string": "Ti4 C3 N1\n1.0\n3.017077 0.000762 9.650224\n1.474009 2.632500 9.650224\n0.001300 0.000762 10.110865\nTi C N\n4 3 1\ndirect\n0.874700 0.874697 0.874697 Ti\n0.125302 0.125301 0.125301 Ti\n0.375663 0.375662 0.375662 Ti\n0.624339 0.624337 0.624337 Ti\n0.251118 0.251118 0.251117 C\n0.500001 0.499999 0.499999 C\n0.748884 0.748881 0.748881 C\n0.000000 0.000000 0.000000 N\n",
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{
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"updated_at": "2022-09-04T14:35:46.486857Z",
"structure_string": "Ti4 Cd1 Cu3 O12\n1.0\n6.080239 0.000000 -2.149688\n-3.040120 5.265640 -2.149688\n-0.000000 -0.000000 6.449066\nTi Cd Cu O\n4 1 3 12\ndirect\n0.500000 0.500000 0.500000 Ti\n-0.000000 0.500000 -0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 -0.000000 -0.000000 Ti\n0.000000 0.000000 0.000000 Cd\n-0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.500000 -0.000000 0.500000 Cu\n0.872957 0.177877 0.695080 O\n0.177877 0.304920 0.482798 O\n0.304920 0.482798 0.177877 O\n0.695080 0.517202 0.822123 O\n0.822123 0.304920 0.127043 O\n0.177877 0.695080 0.872957 O\n0.822123 0.695080 0.517202 O\n0.304920 0.127043 0.822123 O\n0.127043 0.822123 0.304920 O\n0.482798 0.177877 0.304920 O\n0.695080 0.872957 0.177877 O\n0.517202 0.822123 0.695080 O\n",
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{
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"updated_at": "2022-09-04T14:35:43.663875Z",
"structure_string": "Ti4 Cd2 C2\n1.0\n1.551967 -2.688085 0.000000\n1.551967 2.688085 0.000000\n0.000000 -0.000000 14.418047\nTi Cd C\n4 2 2\ndirect\n0.666668 0.333334 0.578399 Ti\n0.333334 0.666668 0.421601 Ti\n0.333334 0.666668 0.078399 Ti\n0.666668 0.333334 0.921601 Ti\n0.666668 0.333334 0.250000 Cd\n0.333334 0.666668 0.750000 Cd\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 8,
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"density_atomic": 0.06650098446104466,
"volume": 120.29897098269707,
"volume_molar": 9.055716706761965,
"formula_full": "Ti4 Cd2 C2",
"formula_reduced": "Ti2CdC",
"formula_anonymous": "ABC2",
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"spacegroup": 194
},
{
"id": "jvasp-42492",
"created_at": "2022-09-04T14:36:57.790362Z",
"updated_at": "2022-09-04T14:36:57.790386Z",
"structure_string": "Ti4 Cd2 O10\n1.0\n1.848503 5.148307 0.000000\n-1.848503 5.148307 0.000000\n0.000000 -0.000000 10.696572\nTi Cd O\n4 2 10\ndirect\n0.128350 0.128350 0.566432 Ti\n0.128350 0.128350 0.933567 Ti\n0.871651 0.871651 0.066433 Ti\n0.871651 0.871651 0.433567 Ti\n0.189542 0.189542 0.250000 Cd\n0.810459 0.810459 0.750000 Cd\n0.044407 0.044407 0.103828 O\n0.044407 0.044407 0.396172 O\n0.316208 0.316208 0.052120 O\n0.316208 0.316208 0.447880 O\n0.815068 0.815068 0.250000 O\n0.184933 0.184933 0.750000 O\n0.683792 0.683792 0.552120 O\n0.955594 0.955594 0.603828 O\n0.683792 0.683792 0.947880 O\n0.955594 0.955594 0.896172 O\n",
"nsites": 16,
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"density": 4.700309423544928,
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"spacegroup": 63
},
{
"id": "jvasp-21262",
"created_at": "2022-09-04T14:38:09.477803Z",
"updated_at": "2022-09-04T14:38:09.477816Z",
"structure_string": "Ti4 Cd4 O12\n1.0\n5.348210 0.000000 0.000000\n0.000000 5.470295 0.000000\n0.000000 0.000000 7.740806\nTi Cd O\n4 4 12\ndirect\n0.499279 0.007809 0.507229 Ti\n0.500721 0.992192 0.007229 Ti\n0.000721 0.507809 0.507229 Ti\n0.999279 0.492192 0.007229 Ti\n0.509466 0.461913 0.755611 Cd\n0.490534 0.538088 0.255611 Cd\n0.990534 0.961913 0.755611 Cd\n0.009466 0.038088 0.255611 Cd\n0.092481 0.529527 0.744007 O\n0.907519 0.470474 0.244007 O\n0.302997 0.308367 0.042409 O\n0.697003 0.691634 0.542409 O\n0.197003 0.808367 0.042409 O\n0.204667 0.783977 0.445846 O\n0.295333 0.283977 0.445846 O\n0.704667 0.716024 0.945846 O\n0.592481 0.970475 0.244007 O\n0.795333 0.216024 0.945846 O\n0.802997 0.191634 0.542409 O\n0.407519 0.029526 0.744007 O\n",
"nsites": 20,
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"formula_full": "Ti4 Cd4 O12",
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"spacegroup": 33
},
{
"id": "jvasp-49202",
"created_at": "2022-09-04T14:37:19.025326Z",
"updated_at": "2022-09-04T14:37:19.025357Z",
"structure_string": "Ti4 Cd4 O12\n1.0\n5.352865 0.000000 0.000000\n-0.000000 5.466622 0.000000\n0.000000 0.000000 7.694206\nTi Cd O\n4 4 12\ndirect\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.008359 0.961077 0.750000 Cd\n0.508360 0.538922 0.250000 Cd\n0.491641 0.461077 0.750000 Cd\n0.991641 0.038922 0.250000 Cd\n0.590655 0.028721 0.750000 O\n0.090655 0.471278 0.250000 O\n0.700187 0.296943 0.047392 O\n0.200187 0.203057 0.952608 O\n0.799814 0.796942 0.452608 O\n0.200187 0.203057 0.547392 O\n0.299814 0.703057 0.952608 O\n0.799814 0.796942 0.047392 O\n0.409346 0.971278 0.250000 O\n0.700187 0.296943 0.452608 O\n0.299814 0.703057 0.547392 O\n0.909346 0.528721 0.750000 O\n",
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{
"id": "jvasp-55541",
"created_at": "2022-09-04T14:37:02.116492Z",
"updated_at": "2022-09-04T14:37:02.116527Z",
"structure_string": "Ti4 Cd4 O12\n1.0\n5.367898 0.000000 0.000000\n0.000000 5.484166 0.000000\n0.000000 0.000000 7.681656\nTi Cd O\n4 4 12\ndirect\n0.755186 0.663090 0.250677 Ti\n0.244814 0.163090 0.749323 Ti\n0.244814 0.163090 0.250677 Ti\n0.755186 0.663090 0.749323 Ti\n0.261917 0.692709 0.500000 Cd\n0.738084 0.192708 0.500000 Cd\n0.752506 0.114348 0.000000 Cd\n0.247494 0.614348 0.000000 Cd\n0.841784 0.613774 0.500000 O\n0.158217 0.113774 0.500000 O\n0.447667 0.440348 0.298362 O\n0.552334 0.940348 0.701639 O\n0.552334 0.940348 0.298362 O\n0.949808 0.344896 0.203212 O\n0.050192 0.844897 0.203212 O\n0.949808 0.344896 0.796789 O\n0.338851 0.172604 0.000000 O\n0.050192 0.844897 0.796789 O\n0.447667 0.440348 0.701639 O\n0.661149 0.672604 0.000000 O\n",
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"spacegroup": 26
},
{
"id": "jvasp-29531",
"created_at": "2022-09-04T14:37:57.192285Z",
"updated_at": "2022-09-04T14:37:57.192299Z",
"structure_string": "Ti4 Cl12\n1.0\n6.002759 0.000000 -0.000000\n-3.001380 5.198542 0.000000\n0.000000 0.000000 11.670843\nTi Cl\n4 12\ndirect\n0.000000 0.000000 0.750000 Ti\n0.666667 0.333333 0.750000 Ti\n0.000000 0.000000 0.250000 Ti\n0.333333 0.666667 0.250000 Ti\n0.666494 0.675160 0.129856 Cl\n0.008667 0.333506 0.129856 Cl\n0.324840 0.333506 0.370143 Cl\n0.333506 0.008667 0.629856 Cl\n0.324840 -0.008667 0.129856 Cl\n0.333506 0.324839 0.870143 Cl\n0.675160 0.008667 0.870143 Cl\n-0.008667 0.666493 0.870143 Cl\n-0.008667 0.324839 0.629856 Cl\n0.666494 -0.008667 0.370143 Cl\n0.675160 0.666493 0.629856 Cl\n0.008667 0.675160 0.370143 Cl\n",
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{
"id": "jvasp-29666",
"created_at": "2022-09-04T14:38:07.820201Z",
"updated_at": "2022-09-04T14:38:07.820222Z",
"structure_string": "Ti4 Cl12\n1.0\n6.024834 0.000000 0.088991\n3.012417 5.104577 0.044496\n0.143588 0.000000 11.787386\nTi Cl\n4 12\ndirect\n0.521792 0.956417 0.750001 Ti\n0.811985 0.376031 0.750000 Ti\n0.478208 0.043584 0.250000 Ti\n0.188015 0.623970 0.250000 Ti\n0.168513 0.009985 0.864371 Cl\n0.510474 0.666287 0.618865 Cl\n0.176761 0.333714 0.118864 Cl\n0.823239 0.666287 0.881136 Cl\n0.165016 0.321368 0.635483 Cl\n0.834984 0.678633 0.364517 Cl\n0.489526 0.333714 0.381136 Cl\n0.486384 0.678633 0.135483 Cl\n0.178498 -0.009985 0.364371 Cl\n0.513615 0.321368 0.864517 Cl\n0.831487 -0.009985 0.135629 Cl\n0.821502 0.009985 0.635629 Cl\n",
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{
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"structure_string": "Ti4 Cl16\n1.0\n0.000000 9.582653 0.000833\n6.423192 0.000000 0.000000\n0.000000 -2.003917 -9.383601\nTi Cl\n4 16\ndirect\n0.250183 0.578465 0.630581 Ti\n0.749816 0.078465 0.869419 Ti\n0.749816 0.421535 0.369420 Ti\n0.250183 0.921535 0.130581 Ti\n0.691330 0.581129 0.549870 Cl\n0.308669 0.081129 0.950130 Cl\n0.073141 0.415673 0.694447 Cl\n0.926858 0.915673 0.805553 Cl\n0.926859 0.584327 0.305553 Cl\n0.073141 0.084327 0.194447 Cl\n0.188393 0.899526 0.572759 Cl\n0.811606 0.100474 0.427241 Cl\n0.691330 0.918870 0.049870 Cl\n0.188393 0.600473 0.072759 Cl\n0.433216 0.923160 0.309718 Cl\n0.566783 0.423160 0.190282 Cl\n0.566783 0.076840 0.690282 Cl\n0.433216 0.576840 0.809718 Cl\n0.811606 0.399526 0.927241 Cl\n0.308669 0.418870 0.450130 Cl\n",
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},
{
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"structure_string": "Ti4 Co1 S8\n1.0\n5.271495 -0.017884 3.831862\n0.899497 5.194216 3.831862\n-0.040415 -0.033901 8.037264\nTi Co S\n4 1 8\ndirect\n0.260053 0.260055 0.995383 Ti\n0.739946 0.739947 0.004617 Ti\n0.258964 0.741036 0.499999 Ti\n0.741034 0.258966 0.500000 Ti\n0.000000 0.000000 0.000000 Co\n0.962357 0.962359 0.325949 S\n0.037642 0.037643 0.674050 S\n0.449952 0.449954 0.334648 S\n0.550046 0.550048 0.665351 S\n0.042596 0.554722 0.166709 S\n0.554721 0.042596 0.166710 S\n0.957403 0.445280 0.833290 S\n0.445278 0.957405 0.833289 S\n",
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{
"id": "jvasp-18672",
"created_at": "2022-09-04T14:37:13.517047Z",
"updated_at": "2022-09-04T14:37:13.517065Z",
"structure_string": "Ti4 Co2\n1.0\n4.326854 -0.000000 2.498111\n1.442285 4.079398 2.498111\n-0.000000 -0.000000 4.996221\nTi Co\n4 2\ndirect\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.499999 Ti\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 -0.000000 Ti\n0.125000 0.125000 0.125000 Co\n0.875000 0.875000 0.874999 Co\n",
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}
]
}