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{
"id": "jvasp-119192",
"created_at": "2022-09-04T14:38:52.008491Z",
"updated_at": "2022-09-04T14:38:52.008517Z",
"structure_string": "Ga1 Fe19 N5\n1.0\n3.745502 0.000000 0.000000\n0.000000 8.348369 0.000000\n-0.000000 -0.000000 8.348369\nGa Fe N\n1 19 5\ndirect\n0.000000 0.000000 0.000000 Ga\n-0.000000 0.592976 0.801272 Fe\n-0.000000 0.198728 0.592976 Fe\n-0.000000 0.801272 0.407024 Fe\n-0.000000 0.407025 0.198728 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.612745 0.306311 Fe\n0.500000 0.199130 0.097722 Fe\n0.500000 0.387255 0.693689 Fe\n0.500000 0.902278 0.199130 Fe\n0.500000 0.800870 0.902278 Fe\n0.500000 0.097723 0.800870 Fe\n0.500000 0.693690 0.612745 Fe\n0.500000 0.306311 0.387255 Fe\n-0.000000 0.100300 0.292714 Fe\n-0.000000 0.707286 0.100300 Fe\n-0.000000 0.292714 0.899700 Fe\n-0.000000 0.899700 0.707286 Fe\n-0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.500000 0.700039 0.101419 N\n0.500000 0.500000 0.500000 N\n0.500000 0.898582 0.700038 N\n0.500000 0.299962 0.898582 N\n0.500000 0.101419 0.299962 N\n",
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{
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"structure_string": "Be2 Cu1 Rh1\n1.0\n2.806771 -0.000000 -0.000000\n-0.000000 2.806771 -0.000000\n0.000000 0.000000 5.301607\nBe Cu Rh\n2 1 1\ndirect\n0.000000 0.000000 0.737470 Be\n0.000000 0.000000 0.262531 Be\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Rh\n",
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{
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"created_at": "2022-09-04T14:38:30.014287Z",
"updated_at": "2022-09-04T14:38:30.014314Z",
"structure_string": "In2 P2 H4 O10\n1.0\n5.455107 -0.005643 -0.022942\n-1.635469 5.321089 -0.018991\n-0.526353 -1.057879 6.483888\nIn P H O\n2 2 4 10\ndirect\n0.140429 0.732393 0.222265 In\n0.859573 0.267608 0.777736 In\n0.768632 0.124511 0.255245 P\n0.231369 0.875490 0.744756 P\n0.585989 0.628360 0.214320 H\n0.414012 0.371641 0.785681 H\n0.408133 0.353380 0.261660 H\n0.591869 0.646621 0.738341 H\n0.924840 0.229847 0.467881 O\n0.075162 0.770154 0.532120 O\n0.527131 0.930220 0.743873 O\n0.472870 0.069781 0.256128 O\n0.141456 0.661347 0.882649 O\n0.822980 0.879531 0.155855 O\n0.858545 0.338654 0.117352 O\n0.425492 0.538547 0.269768 O\n0.177022 0.120470 0.844145 O\n0.574509 0.461454 0.730232 O\n",
"nsites": 18,
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"spacegroup": 2
},
{
"id": "jvasp-48697",
"created_at": "2022-09-04T14:35:53.404642Z",
"updated_at": "2022-09-04T14:35:53.404662Z",
"structure_string": "Mn6 O8 F4\n1.0\n0.000000 5.473527 0.011785\n4.538518 0.000000 0.000000\n0.000000 -0.430945 -7.566175\nMn O F\n6 8 4\ndirect\n0.568421 0.532065 0.842404 Mn\n0.231356 0.491284 0.497194 Mn\n0.906650 0.492597 0.181271 Mn\n0.768643 0.991284 0.502806 Mn\n0.431578 0.032065 0.157596 Mn\n0.093349 0.992597 0.818729 Mn\n0.788610 0.805322 0.732624 O\n0.281630 0.692870 0.722465 O\n0.622312 0.696326 0.073225 O\n0.953035 0.692591 0.399656 O\n0.377688 0.196325 0.926775 O\n0.046964 0.192591 0.600344 O\n0.718369 0.192870 0.277535 O\n0.211389 0.305322 0.267376 O\n0.453563 0.802117 0.402309 F\n0.885845 0.294831 0.937351 F\n0.546437 0.302117 0.597691 F\n0.114155 0.794831 0.062649 F\n",
"nsites": 18,
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"volume": 187.93360593712273,
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"formula_full": "Mn6 O8 F4",
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{
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"created_at": "2022-09-04T14:37:46.791481Z",
"updated_at": "2022-09-04T14:37:46.791507Z",
"structure_string": "Li1 Ca1 O3\n1.0\n3.737378 0.000000 -0.000000\n0.000000 3.737378 -0.000000\n0.000000 0.000000 3.737378\nLi Ca O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"spacegroup": 221
},
{
"id": "jvasp-112435",
"created_at": "2022-09-04T14:38:40.434478Z",
"updated_at": "2022-09-04T14:38:40.434497Z",
"structure_string": "Li4 Mn8 O12 F4\n1.0\n7.083596 0.014175 -3.215927\n-1.529904 5.290591 -5.494431\n0.073216 -0.014175 7.779085\nLi Mn O F\n4 8 12 4\ndirect\n0.275557 0.375140 0.900416 Li\n0.525278 0.624859 0.900416 Li\n0.978037 0.870090 0.107947 Li\n0.237857 0.129910 0.107946 Li\n0.025251 0.499999 0.525250 Mn\n0.869425 0.378715 0.005766 Mn\n0.869426 0.863659 0.490710 Mn\n0.627052 0.136342 0.005766 Mn\n0.739593 0.250266 0.489325 Mn\n0.239059 0.749733 0.489325 Mn\n0.475392 -0.000000 0.475391 Mn\n0.627052 0.621285 0.490710 Mn\n0.735547 0.500000 0.235546 O\n0.102398 0.840271 0.695118 O\n0.854848 0.592722 0.695119 O\n0.102397 0.407278 0.262125 O\n0.854848 0.159729 0.262126 O\n0.509137 0.266231 0.242905 O\n0.648154 0.911452 0.305881 O\n0.755277 -0.000000 0.755276 O\n0.648154 0.342272 0.736701 O\n0.394430 0.088548 0.736701 O\n0.394430 0.657728 0.305881 O\n0.976675 0.733769 0.242905 O\n0.011961 0.246245 0.765714 F\n0.267188 0.499999 0.767187 F\n0.519469 0.753754 0.765714 F\n0.236130 -0.000000 0.236130 F\n",
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{
"id": "jvasp-42685",
"created_at": "2022-09-04T14:37:29.910703Z",
"updated_at": "2022-09-04T14:37:29.910719Z",
"structure_string": "Li8 Fe4 O4 F12\n1.0\n5.904447 -0.000000 -0.000000\n0.000000 5.904447 -0.000000\n0.000000 -0.000000 8.384726\nLi Fe O F\n8 4 4 12\ndirect\n0.241300 0.254095 0.374982 Li\n0.254095 0.758701 0.124982 Li\n0.263148 0.496236 0.744484 Li\n0.503764 0.263148 0.994484 Li\n0.496236 0.736853 0.494484 Li\n0.736853 0.503764 0.244484 Li\n0.745905 0.241300 0.624982 Li\n0.758701 0.745905 0.874982 Li\n0.018263 0.253867 0.017617 Fe\n0.981737 0.746134 0.517617 Fe\n0.253867 0.981737 0.767618 Fe\n0.746134 0.018263 0.267617 Fe\n0.975893 0.241116 0.237240 O\n0.758885 0.975893 0.487240 O\n0.241116 0.024108 0.987241 O\n0.024108 0.758885 0.737241 O\n0.014330 0.252795 0.759177 F\n0.252795 0.985671 0.509177 F\n0.252534 0.495276 0.991531 F\n0.241951 0.520775 0.499970 F\n0.479225 0.241951 0.749970 F\n0.495276 0.747467 0.741531 F\n0.504725 0.252534 0.241531 F\n0.520775 0.758049 0.249970 F\n0.747467 0.504725 0.491531 F\n0.758049 0.479225 0.999970 F\n0.747206 0.014330 0.009177 F\n0.985671 0.747206 0.259177 F\n",
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{
"id": "jvasp-20962",
"created_at": "2022-09-04T14:38:31.573359Z",
"updated_at": "2022-09-04T14:38:31.573378Z",
"structure_string": "Er2 Ni3 B6\n1.0\n3.472594 0.000000 0.000000\n0.000000 5.731741 -0.659559\n0.000000 -0.003971 5.769563\nEr Ni B\n2 3 6\ndirect\n0.000000 0.725123 0.274877 Er\n0.000000 0.274878 0.725123 Er\n0.000000 0.772616 0.772615 Ni\n0.000000 0.227384 0.227384 Ni\n0.499999 0.000000 0.000000 Ni\n0.499999 0.387198 0.387197 B\n0.499999 0.612802 0.612802 B\n0.499999 0.387822 0.085805 B\n0.499999 0.612178 0.914194 B\n0.499999 0.085805 0.387822 B\n0.499999 0.914195 0.612177 B\n",
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"formula_full": "Er2 Ni3 B6",
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{
"id": "jvasp-78516",
"created_at": "2022-09-04T14:36:40.358967Z",
"updated_at": "2022-09-04T14:36:40.358988Z",
"structure_string": "Co1 O2\n1.0\n-2.690217 0.000000 0.860498\n-1.482729 2.404005 -0.000000\n-2.748078 -0.035687 -3.955922\nCo O\n1 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.598544 0.598541 0.204374 O\n0.401460 0.401456 0.795626 O\n",
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},
{
"id": "jvasp-48726",
"created_at": "2022-09-04T14:36:00.025906Z",
"updated_at": "2022-09-04T14:36:00.025920Z",
"structure_string": "Mn6 O8 F4\n1.0\n4.538565 -0.000005 -0.000347\n0.000004 4.564811 -0.000029\n0.000698 0.000058 9.068768\nMn O F\n6 8 4\ndirect\n0.994964 0.969343 0.992453 Mn\n0.994964 0.969351 0.674213 Mn\n0.026355 0.995440 0.333333 Mn\n0.494959 0.530647 0.174213 Mn\n0.526364 0.504560 0.833333 Mn\n0.494960 0.530655 0.492452 Mn\n0.805681 0.179675 0.833334 O\n0.305669 0.320328 0.333334 O\n0.698125 0.713335 0.333333 O\n0.691489 0.688152 0.661938 O\n0.191486 0.811847 0.161939 O\n0.191487 0.811856 0.504727 O\n0.198134 0.786663 0.833334 O\n0.691489 0.688144 0.004728 O\n0.798462 0.205239 0.503384 F\n0.298468 0.294759 0.003385 F\n0.298469 0.294770 0.663283 F\n0.798460 0.205227 0.163284 F\n",
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{
"id": "jvasp-96867",
"created_at": "2022-09-04T14:36:21.721251Z",
"updated_at": "2022-09-04T14:36:21.721276Z",
"structure_string": "H32 C8 N4 Cl4\n1.0\n-7.119100 3.579325 4.915135\n7.119100 -3.579325 4.915135\n7.119100 3.579325 -4.915135\nH C N Cl\n32 8 4 4\ndirect\n0.927775 0.858791 0.786565 H\n0.112275 0.402091 0.769870 H\n0.632221 0.342405 0.230130 H\n0.867781 0.097909 0.710185 H\n0.387725 0.157595 0.289816 H\n0.887726 0.597910 0.230130 H\n0.367780 0.657595 0.769870 H\n0.132221 0.902091 0.289815 H\n0.612276 0.842405 0.710185 H\n0.819514 0.258144 0.332883 H\n0.680488 0.013369 0.438631 H\n0.574739 0.241856 0.561370 H\n0.074738 0.513369 0.332882 H\n0.180487 0.741856 0.667118 H\n0.319514 0.986632 0.561369 H\n0.425262 0.758144 0.438631 H\n0.925263 0.486632 0.667119 H\n0.516473 0.144561 0.091680 H\n0.052881 0.424793 0.908321 H\n0.072226 0.141210 0.213436 H\n0.427775 0.641210 0.068984 H\n0.572227 0.358790 0.931017 H\n0.753069 0.779896 0.532965 H\n0.246932 0.220104 0.467036 H\n0.746933 0.279896 0.026828 H\n0.253069 0.720104 0.973173 H\n0.016473 0.924793 0.371912 H\n0.483528 0.855440 0.908321 H\n0.947120 0.575208 0.091680 H\n0.447120 0.355440 0.371912 H\n0.983528 0.075207 0.628089 H\n0.552882 0.644561 0.628088 H\n0.832260 0.022066 0.600250 C\n0.078183 0.477934 0.810193 C\n0.667741 0.267990 0.189807 C\n0.421818 0.232010 0.399751 C\n0.578184 0.767990 0.600250 C\n0.332260 0.732010 0.810193 C\n0.167741 0.977934 0.399750 C\n0.921818 0.522067 0.189807 C\n0.780653 0.852773 0.633425 N\n0.219348 0.147227 0.366576 N\n0.280653 0.647227 0.927880 N\n0.719349 0.352773 0.072121 N\n0.712294 0.637472 0.349764 Cl\n0.212293 0.862529 0.074821 Cl\n0.787708 0.137471 0.925179 Cl\n0.287708 0.362529 0.650237 Cl\n",
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{
"id": "jvasp-49581",
"created_at": "2022-09-04T14:37:18.725239Z",
"updated_at": "2022-09-04T14:37:18.725259Z",
"structure_string": "Y4 Co4 O12\n1.0\n0.000000 5.501756 -0.000539\n5.140430 0.000000 0.000000\n0.000000 -0.000697 -7.380588\nY Co O\n4 4 12\ndirect\n0.075106 0.021122 0.750001 Y\n0.424894 0.521122 0.249999 Y\n0.575106 0.478878 0.750001 Y\n0.924895 0.978878 0.250000 Y\n0.500000 0.000000 0.500000 Co\n-0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.971152 0.601677 0.750003 O\n0.528848 0.101677 0.249997 O\n0.697976 0.690313 0.050336 O\n0.802024 0.190313 0.949665 O\n0.197978 0.809690 0.449664 O\n0.802022 0.190310 0.550337 O\n0.302024 0.309687 0.949664 O\n0.197976 0.809687 0.050336 O\n0.028848 0.398323 0.249997 O\n0.697978 0.690310 0.449664 O\n0.302022 0.309690 0.550337 O\n0.471152 0.898323 0.750003 O\n",
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}
]
}