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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",
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{
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"updated_at": "2022-09-04T14:38:50.970896Z",
"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",
"nsites": 13,
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"volume": 221.57500796685753,
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"formula_full": "Ti4 Co1 S8",
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{
"id": "jvasp-123432",
"created_at": "2022-09-04T14:38:50.967776Z",
"updated_at": "2022-09-04T14:38:50.967801Z",
"structure_string": "Zr1 Rh1\n1.0\n1.896121 -3.284174 0.000000\n1.896121 3.284174 0.000000\n-0.000000 0.000000 3.231151\nZr Rh\n1 1\ndirect\n0.333333 0.666666 0.750000 Zr\n0.666666 0.333333 0.250000 Rh\n",
"nsites": 2,
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"elements": [
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"density_atomic": 0.0496993305782135,
"volume": 40.24199072163624,
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"formula_full": "Zr1 Rh1",
"formula_reduced": "ZrRh",
"formula_anonymous": "AB",
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"spacegroup": 187
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{
"id": "jvasp-120134",
"created_at": "2022-09-04T14:38:50.964982Z",
"updated_at": "2022-09-04T14:38:50.964997Z",
"structure_string": "Rb1 Cu3 S2\n1.0\n4.098201 -0.850562 -0.314536\n-2.996894 5.301109 -0.378317\n-0.305846 -0.547760 6.190653\nRb Cu S\n1 3 2\ndirect\n0.779631 -0.017808 -0.184089 Rb\n0.052516 0.405897 0.421012 Cu\n0.135557 0.018134 0.378221 Cu\n-0.116629 0.558548 0.051060 Cu\n0.676466 0.404103 0.647168 S\n0.472461 0.631124 0.186626 S\n",
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"density": 4.839691533437679,
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"formula_anonymous": "AB2C3",
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"spacegroup": 1
},
{
"id": "jvasp-119378",
"created_at": "2022-09-04T14:38:50.964060Z",
"updated_at": "2022-09-04T14:38:50.964081Z",
"structure_string": "Fe8 O10 F6\n1.0\n4.508950 -0.013239 -0.093556\n-0.172441 7.146719 -1.894603\n0.003091 -0.001592 7.435338\nFe O F\n8 10 6\ndirect\n0.497685 0.405550 0.141479 Fe\n0.508446 0.123026 0.370553 Fe\n0.456847 0.862053 0.633913 Fe\n0.507994 0.619949 0.873356 Fe\n0.993762 0.763737 0.261310 Fe\n0.024875 0.484725 0.480769 Fe\n0.072056 0.241224 0.740135 Fe\n0.954909 0.996068 0.994591 Fe\n0.799118 0.980788 0.228265 O\n0.681693 0.838961 0.843926 O\n0.703169 0.354129 0.340156 O\n0.701787 0.607271 0.103332 O\n0.314717 0.410235 0.908862 O\n0.304553 0.901358 0.411937 O\n0.193516 0.010571 0.778723 O\n0.201919 0.532318 0.278375 O\n0.207107 0.272649 0.508483 O\n0.291357 0.640738 0.647671 O\n0.787561 0.718295 0.487806 F\n0.207863 0.783170 0.029171 F\n0.291906 0.163952 0.136123 F\n0.697503 0.089740 0.617615 F\n0.789452 0.241172 0.975969 F\n0.810206 0.458322 0.707472 F\n",
"nsites": 24,
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"formula_full": "Fe8 O10 F6",
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{
"id": "jvasp-116876",
"created_at": "2022-09-04T14:38:50.962137Z",
"updated_at": "2022-09-04T14:38:50.962164Z",
"structure_string": "Li12 Mn2 Fe4 O12\n1.0\n2.851319 0.001441 -0.803193\n-0.860198 14.754638 2.437168\n0.294776 0.399800 6.508845\nLi Mn Fe O\n12 2 4 12\ndirect\n0.019523 0.310190 0.728821 Li\n0.960095 0.824324 0.095970 Li\n0.670438 0.288586 0.052250 Li\n0.610994 0.802840 0.419151 Li\n0.964562 0.152033 0.777043 Li\n0.964625 0.657499 0.271741 Li\n0.665880 0.455518 0.876191 Li\n0.665748 0.960975 0.370527 Li\n0.315059 0.140834 0.489298 Li\n0.315770 0.632752 -0.001155 Li\n0.314691 0.480331 0.149004 Li\n0.315169 0.972260 0.658090 Li\n0.279521 0.791922 0.767217 Mn\n0.350938 0.321194 0.380685 Mn\n0.011962 0.995747 0.028157 Fe\n0.009422 0.496059 0.522738 Fe\n0.618282 0.117195 0.119349 Fe\n0.621099 0.617000 0.625201 Fe\n0.441677 0.067669 0.815652 O\n0.518869 0.390832 0.646830 O\n0.519114 0.893284 0.145006 O\n0.111215 0.219687 0.002715 O\n0.111606 0.722223 0.501033 O\n0.864335 0.230011 0.498668 O\n0.840249 0.719097 0.961469 O\n0.790185 0.393962 0.186374 O\n0.766018 0.883062 0.649017 O\n0.188619 0.045337 0.331908 O\n0.186557 0.540938 0.832136 O\n0.443954 0.572113 0.315784 O\n",
"nsites": 30,
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"density_atomic": 0.10915891469615348,
"volume": 274.82867600420667,
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"formula_full": "Li12 Mn2 Fe4 O12",
"formula_reduced": "Li6Mn(FeO3)2",
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{
"id": "jvasp-120485",
"created_at": "2022-09-04T14:38:50.959599Z",
"updated_at": "2022-09-04T14:38:50.959623Z",
"structure_string": "Ca2 Mg2 P2 O8 F2\n1.0\n5.328606 -0.026101 1.242889\n-1.883318 4.984760 1.242889\n0.011472 0.016511 6.929326\nCa Mg P O F\n2 2 2 8 2\ndirect\n0.662468 0.337532 0.750001 Ca\n0.337532 0.662468 0.250000 Ca\n-0.000000 -0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.320739 0.679260 0.750001 P\n0.679261 0.320740 0.250000 P\n0.598442 0.742683 0.588233 O\n0.401558 0.257317 0.411768 O\n0.257317 0.401558 0.911768 O\n0.742683 0.598442 0.088232 O\n0.328827 0.890163 0.868828 O\n0.671173 0.109837 0.131173 O\n0.109836 0.671173 0.631174 O\n0.890164 0.328827 0.368827 O\n0.915552 0.084449 0.750000 F\n0.084448 0.915551 0.250000 F\n",
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],
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"density": 3.2280007179645334,
"density_atomic": 0.08719561900543539,
"volume": 183.49545748396636,
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"formula_full": "Ca2 Mg2 P2 O8 F2",
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{
"id": "jvasp-118366",
"created_at": "2022-09-04T14:38:50.958701Z",
"updated_at": "2022-09-04T14:38:50.958725Z",
"structure_string": "Ca1 Al1 O2\n1.0\n3.047310 -0.000000 -0.000000\n0.000000 3.047310 -0.000000\n0.000000 0.000000 5.346191\nCa Al O\n1 1 2\ndirect\n0.500000 0.500000 0.539018 Ca\n0.000000 0.000000 0.052363 Al\n0.000000 0.000000 0.387072 O\n0.500000 0.500000 0.031546 O\n",
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"volume": 49.64525481495369,
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"spacegroup": 99
},
{
"id": "jvasp-122522",
"created_at": "2022-09-04T14:38:50.952305Z",
"updated_at": "2022-09-04T14:38:50.952331Z",
"structure_string": "Mn6 O10 F2\n1.0\n2.857751 0.000000 0.000000\n-0.000000 5.988153 1.994736\n-0.000000 0.001962 10.004723\nMn O F\n6 10 2\ndirect\n0.000000 0.993572 0.015455 Mn\n0.500000 0.812750 0.339905 Mn\n0.500000 0.502221 0.997813 Mn\n0.000000 0.667022 0.667214 Mn\n0.000000 0.348878 0.328281 Mn\n0.500000 0.174524 0.651414 Mn\n0.000000 0.633839 0.335291 O\n0.000000 0.972301 0.665280 O\n0.500000 0.601007 0.797109 O\n0.500000 0.267701 0.459075 O\n0.500000 0.400404 0.200055 O\n0.000000 0.701382 0.000314 O\n0.000000 0.363966 0.663705 O\n0.000000 0.299760 0.001548 O\n0.500000 0.929265 0.139668 O\n0.500000 0.733821 0.534394 O\n0.000000 0.030413 0.333906 F\n0.500000 0.067167 0.869575 F\n",
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{
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"created_at": "2022-09-04T14:38:50.949646Z",
"updated_at": "2022-09-04T14:38:50.949675Z",
"structure_string": "Rb4 Dy4 Br12\n1.0\n7.506654 0.000000 0.000000\n0.000000 8.101209 0.000000\n-0.000000 -0.000000 11.182648\nRb Dy Br\n4 4 12\ndirect\n0.022270 0.437077 0.250000 Rb\n0.977729 0.562923 0.750000 Rb\n0.522270 0.062923 0.750000 Rb\n0.477729 0.937078 0.250000 Rb\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 -0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.500000 0.500000 0.500000 Dy\n0.447415 0.493428 0.750000 Br\n0.552584 0.506572 0.250000 Br\n0.804567 0.297112 0.527661 Br\n0.195433 0.702888 0.472340 Br\n0.304567 0.202888 0.472340 Br\n0.695433 0.797112 0.972340 Br\n0.695433 0.797112 0.527661 Br\n0.804567 0.297112 0.972340 Br\n0.052585 0.993428 0.750000 Br\n0.304567 0.202888 0.027661 Br\n0.195433 0.702888 0.027661 Br\n0.947415 0.006572 0.250000 Br\n",
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{
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"created_at": "2022-09-04T14:38:50.949063Z",
"updated_at": "2022-09-04T14:38:50.949092Z",
"structure_string": "Si1 H1 I1\n1.0\n4.802118 -0.000000 0.000000\n-2.401059 4.158756 0.000000\n0.000000 -0.000000 3.528198\nSi H I\n1 1 1\ndirect\n0.666666 0.333333 0.000000 Si\n0.000000 0.000000 0.000000 H\n0.333333 0.666667 0.000000 I\n",
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},
{
"id": "jvasp-116412",
"created_at": "2022-09-04T14:38:50.948093Z",
"updated_at": "2022-09-04T14:38:50.948119Z",
"structure_string": "Zr1 Si1 O2\n1.0\n3.134608 -0.000000 -0.000000\n-0.000000 3.134608 0.000000\n-0.000000 0.000000 4.554117\nZr Si O\n1 1 2\ndirect\n0.000000 0.000000 0.188211 Zr\n0.500000 0.500000 0.763912 Si\n0.000000 0.000000 0.664385 O\n0.500000 0.500000 0.383494 O\n",
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}
]
}