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{
"id": "jvasp-57627",
"created_at": "2022-09-04T14:37:18.046284Z",
"updated_at": "2022-09-04T14:37:18.046311Z",
"structure_string": "Li8 Bi2 Pd1 O10\n1.0\n4.190368 0.000000 0.814926\n1.932621 4.790238 1.243365\n0.012999 0.020221 11.114116\nLi Bi Pd O\n8 2 1 10\ndirect\n0.620433 0.222347 0.536788 Li\n0.249973 0.407603 0.092451 Li\n0.079596 0.454231 0.386576 Li\n0.920404 0.545769 0.613425 Li\n0.750027 0.592397 0.907550 Li\n0.379568 0.777653 0.463213 Li\n0.545614 0.712091 0.196682 Li\n0.454386 0.287909 0.803319 Li\n0.185445 0.910178 0.718931 Bi\n0.814555 0.089822 0.281070 Bi\n0.000000 0.000000 0.000000 Pd\n0.962195 0.244491 0.831120 O\n0.673751 0.908192 0.744306 O\n0.326249 0.091808 0.255695 O\n0.405987 0.547796 0.640229 O\n0.594013 0.452204 0.359772 O\n0.211556 0.665336 0.911554 O\n0.037805 0.755510 0.168881 O\n0.131155 0.187991 0.549700 O\n0.868845 0.812009 0.450301 O\n0.788445 0.334664 0.088447 O\n",
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{
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"created_at": "2022-09-04T14:37:17.401569Z",
"updated_at": "2022-09-04T14:37:17.401590Z",
"structure_string": "Sm2 Mn12 P7\n1.0\n0.000000 9.332538 0.000552\n3.645639 0.000000 0.000000\n0.000000 -4.665617 -8.082270\nSm Mn P\n2 12 7\ndirect\n0.666664 0.500000 0.333332 Sm\n0.333332 0.000000 0.666667 Sm\n0.895228 0.500000 0.121921 Mn\n0.226690 0.500000 0.104770 Mn\n0.878082 0.500000 0.773309 Mn\n0.392951 0.500000 0.437165 Mn\n0.044212 0.500000 0.607048 Mn\n0.562837 0.500000 0.955788 Mn\n0.155159 0.000000 0.274699 Mn\n0.119539 0.000000 0.844838 Mn\n0.952133 0.000000 0.375542 Mn\n0.423408 0.000000 0.047868 Mn\n0.624459 0.000000 0.576594 Mn\n0.725305 0.000000 0.880463 Mn\n0.408273 0.000000 0.291825 P\n0.279756 0.500000 0.875619 P\n0.124381 0.500000 0.404137 P\n0.595863 0.500000 0.720245 P\n0.000001 0.000000 -0.000000 P\n0.883550 0.000000 0.591725 P\n0.708180 0.000000 0.116454 P\n",
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"density_atomic": 0.07637080008990174,
"volume": 274.97420447709516,
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"formula_full": "Sm2 Mn12 P7",
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"formula_anonymous": "A2B7C12",
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{
"id": "jvasp-34818",
"created_at": "2022-09-04T14:37:09.683366Z",
"updated_at": "2022-09-04T14:37:09.683390Z",
"structure_string": "Ni1 Pb2 N6 O12\n1.0\n6.226771 0.000000 3.595028\n2.075590 5.870656 3.595028\n-0.000000 -0.000000 7.190056\nNi Pb N O\n1 2 6 12\ndirect\n0.000000 0.000000 0.000000 Ni\n0.249999 0.250001 0.250000 Pb\n0.750000 0.750002 0.750001 Pb\n0.187627 0.187626 0.812374 N\n0.187626 0.812374 0.812374 N\n0.812374 0.187626 0.187627 N\n0.812374 0.187626 0.812374 N\n0.187626 0.812374 0.187627 N\n0.812372 0.812374 0.187627 N\n0.658603 -0.000000 0.000000 O\n0.999999 0.000000 0.658603 O\n0.658602 0.000000 0.341397 O\n0.341398 -0.000000 0.000000 O\n0.341397 0.658603 0.000001 O\n0.000001 0.341398 0.658604 O\n0.000001 0.658603 0.341397 O\n0.000001 0.341398 1.000000 O\n0.341397 0.000000 0.658604 O\n0.658603 0.341398 0.000000 O\n0.000000 0.000000 0.341397 O\n0.000001 0.658603 0.000001 O\n",
"nsites": 21,
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"volume": 262.83415461637924,
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"formula_full": "Ni1 Pb2 N6 O12",
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{
"id": "jvasp-44569",
"created_at": "2022-09-04T14:37:30.928382Z",
"updated_at": "2022-09-04T14:37:30.928408Z",
"structure_string": "Li2 Mg1 Cu2 Si4 O12\n1.0\n5.234538 0.029784 -0.003597\n0.741723 5.701410 0.025720\n1.293021 0.601136 7.367845\nLi Mg Cu Si O\n2 1 2 4 12\ndirect\n0.918230 0.756796 0.413585 Li\n0.081769 0.243204 0.586416 Li\n0.000000 0.000000 0.000000 Mg\n0.494240 0.835232 0.183604 Cu\n0.505759 0.164768 0.816396 Cu\n0.304037 0.774445 0.626587 Si\n0.784539 0.585960 0.815878 Si\n0.215460 0.414040 0.184123 Si\n0.695963 0.225555 0.373414 Si\n0.401406 0.355704 0.348542 O\n0.761480 0.319671 0.907958 O\n0.914105 0.420059 0.306862 O\n0.085894 0.579941 0.693138 O\n0.238520 0.680329 0.092042 O\n0.770930 -0.000316 0.249971 O\n0.269600 0.859616 0.418872 O\n0.737172 0.797301 0.949363 O\n0.730400 0.140384 0.581128 O\n0.229070 0.000316 0.750029 O\n0.598594 0.644296 0.651458 O\n0.262827 0.202699 0.050637 O\n",
"nsites": 21,
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"elements": [
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],
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"density_atomic": 0.09559794530442375,
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"formula_full": "Li2 Mg1 Cu2 Si4 O12",
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},
{
"id": "jvasp-52877",
"created_at": "2022-09-04T14:37:06.522126Z",
"updated_at": "2022-09-04T14:37:06.522146Z",
"structure_string": "Mg1 H12 Cl2 O6\n1.0\n4.879763 3.472891 -0.330139\n-4.879763 3.472891 0.330139\n-0.005156 0.000000 6.126307\nMg H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.081860 0.319557 0.318962 H\n0.680443 0.918139 0.318962 H\n0.319556 0.081861 0.681038 H\n0.330805 0.279994 0.286020 H\n0.720006 0.669195 0.286020 H\n0.918139 0.680443 0.681038 H\n0.279994 0.330806 0.713981 H\n0.279038 0.720961 0.013046 H\n0.720961 0.279039 0.986954 H\n0.242816 0.757183 0.263912 H\n0.757183 0.242817 0.736089 H\n0.669194 0.720006 0.713981 H\n0.687862 0.312138 0.390886 Cl\n0.312138 0.687862 0.609114 Cl\n0.742721 0.829951 0.221696 O\n0.796161 0.203838 0.889242 O\n0.203838 0.796162 0.110759 O\n0.257278 0.170050 0.778305 O\n0.829950 0.742722 0.778305 O\n0.170049 0.257279 0.221696 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Cl-H-Mg-O",
"density": 1.625916715198869,
"density_atomic": 0.10114056826664125,
"volume": 207.6318173795187,
"volume_molar": 5.954228716733696,
"formula_full": "Mg1 H12 Cl2 O6",
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"formula_anonymous": "AB2C6D12",
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"spacegroup": 12
},
{
"id": "jvasp-51734",
"created_at": "2022-09-04T14:37:30.328605Z",
"updated_at": "2022-09-04T14:37:30.328626Z",
"structure_string": "Yb4 Mg3 H14\n1.0\n3.080552 -5.335673 0.000000\n3.080552 5.335673 0.000000\n0.000000 -0.000000 6.769413\nYb Mg H\n4 3 14\ndirect\n0.000000 0.000000 0.731118 Yb\n0.000000 0.000000 0.268881 Yb\n0.333333 0.666667 0.500000 Yb\n0.666667 0.333333 0.500000 Yb\n-0.000000 0.437297 0.000000 Mg\n0.562702 0.562702 0.000000 Mg\n0.437297 -0.000000 0.000000 Mg\n0.769988 -0.000000 0.000000 H\n0.230012 0.230012 0.000000 H\n-0.000000 0.769988 0.000000 H\n0.735136 -0.000000 0.500000 H\n0.264863 0.264863 0.500000 H\n-0.000000 0.735136 0.500000 H\n0.999999 0.386751 0.278508 H\n0.613248 0.613248 0.278508 H\n0.333333 0.666667 0.000000 H\n0.386751 0.999999 0.721492 H\n0.613248 0.613248 0.721492 H\n0.999999 0.386751 0.721492 H\n0.386751 0.999999 0.278508 H\n0.666667 0.333333 0.000000 H\n",
"nsites": 21,
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],
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},
{
"id": "jvasp-43509",
"created_at": "2022-09-04T14:37:09.875919Z",
"updated_at": "2022-09-04T14:37:09.875938Z",
"structure_string": "Sr2 Ti6 N2 O11\n1.0\n-3.847129 -0.000569 0.000840\n1.922661 7.548528 -0.005274\n-0.001983 -1.440141 -9.184029\nSr Ti N O\n2 6 2 11\ndirect\n0.553896 0.111131 0.754208 Sr\n0.455087 0.913520 0.221582 Sr\n0.120279 0.243891 0.085002 Ti\n0.164483 0.332331 0.439723 Ti\n0.241023 0.485383 0.755439 Ti\n0.766506 0.536331 0.234267 Ti\n0.833280 0.669888 0.565646 Ti\n0.886006 0.775352 0.892447 Ti\n0.293953 0.591237 0.580533 N\n0.932151 0.867636 0.716414 N\n0.833902 0.671136 0.096063 O\n0.357413 0.718154 0.893970 O\n0.237543 0.478413 0.241290 O\n0.753654 0.510639 0.767961 O\n0.065214 0.133777 0.299081 O\n0.636357 0.276048 0.116161 O\n0.151498 0.306334 0.903479 O\n0.122152 0.247669 0.616552 O\n0.872465 0.748208 0.382137 O\n0.696847 0.397040 0.427168 O\n0.996543 -0.003593 0.019527 O\n",
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"elements": [
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"density": 4.149121659844341,
"density_atomic": 0.07873350333382372,
"volume": 266.72254009784996,
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"formula_full": "Sr2 Ti6 N2 O11",
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{
"id": "jvasp-50031",
"created_at": "2022-09-04T14:37:18.068251Z",
"updated_at": "2022-09-04T14:37:18.068265Z",
"structure_string": "Sr2 Ti6 N2 O11\n1.0\n3.849566 -0.002357 -0.000044\n-1.920324 7.512245 0.004905\n-0.000754 -1.496625 9.197391\nSr Ti N O\n2 6 2 11\ndirect\n0.459619 0.916426 0.211459 Sr\n0.553515 0.104223 0.753366 Sr\n0.878354 0.753872 0.900003 Ti\n0.835562 0.668319 0.571837 Ti\n0.768756 0.534729 0.237503 Ti\n0.237550 0.472305 0.768372 Ti\n0.165726 0.328659 0.433542 Ti\n0.123442 0.244110 0.078896 Ti\n0.767533 0.532269 0.751977 N\n0.159822 0.316876 0.902219 N\n0.127937 0.253079 0.612328 O\n0.637636 0.272493 0.124326 O\n0.702378 0.401957 0.429114 O\n0.240644 0.478499 0.244753 O\n0.938956 0.875101 0.711006 O\n0.367410 0.732007 0.897056 O\n0.835529 0.668236 0.091746 O\n0.873485 0.744212 0.382347 O\n0.063717 0.124624 0.307069 O\n0.306000 0.609200 0.566251 O\n-0.000868 0.995476 0.012988 O\n",
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"elements": [
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],
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{
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"created_at": "2022-09-04T14:36:04.687279Z",
"updated_at": "2022-09-04T14:36:04.687310Z",
"structure_string": "Ta6 O15\n1.0\n7.040888 0.000276 -0.000081\n-0.000171 7.208322 -0.007948\n-3.520250 -3.359510 5.406229\nTa O\n6 15\ndirect\n0.240844 0.991827 0.009436 Ta\n0.298492 0.578212 0.596982 Ta\n0.768589 0.991824 0.009432 Ta\n0.233953 0.984744 0.467908 Ta\n0.779509 0.033412 0.559017 Ta\n0.730951 0.480388 0.461904 Ta\n0.419114 0.295737 0.228102 O\n0.153793 0.037098 0.709574 O\n0.953293 0.087870 0.906590 O\n0.823098 0.329248 0.646197 O\n0.049264 0.885846 0.098523 O\n0.182910 0.664310 0.365817 O\n0.269740 0.291694 0.539479 O\n0.862690 0.972608 0.308280 O\n0.808993 0.295737 0.228102 O\n0.704102 0.713774 0.408201 O\n0.462625 0.870264 0.925249 O\n0.445592 0.972608 0.308283 O\n0.083848 0.657233 0.705857 O\n0.622011 0.657230 0.705853 O\n0.555778 0.037098 0.709573 O\n",
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"elements": [
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"formula_full": "Ta6 O15",
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{
"id": "jvasp-99353",
"created_at": "2022-09-04T14:36:01.110611Z",
"updated_at": "2022-09-04T14:36:01.110628Z",
"structure_string": "Rb2 Sn1 H12 N6\n1.0\n6.619844 -0.000035 0.000005\n-3.309952 5.732911 -0.000001\n0.000004 0.000001 5.599800\nRb Sn H N\n2 1 12 6\ndirect\n0.666665 0.333332 0.793170 Rb\n0.333334 0.666667 0.206831 Rb\n0.000000 0.000000 0.000000 Sn\n0.265529 0.207749 0.394248 H\n0.792252 0.057779 0.394247 H\n0.942218 0.734470 0.394246 H\n0.734469 0.792250 0.605753 H\n0.057780 0.265529 0.605755 H\n0.207747 0.942220 0.605753 H\n0.862143 0.286463 0.226690 H\n0.713530 0.575676 0.226689 H\n0.575679 0.862142 0.773311 H\n0.137856 0.713536 0.773311 H\n0.286468 0.424323 0.773312 H\n0.424319 0.137857 0.226690 H\n0.791394 0.107936 0.220657 N\n0.107942 0.316547 0.779342 N\n0.208604 0.892063 0.779344 N\n0.683453 0.791390 0.779344 N\n0.892056 0.683452 0.220659 N\n0.316546 0.208608 0.220657 N\n",
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"elements": [
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],
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"volume": 212.51722939810628,
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"formula_full": "Rb2 Sn1 H12 N6",
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{
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"created_at": "2022-09-04T14:38:35.490817Z",
"updated_at": "2022-09-04T14:38:35.490831Z",
"structure_string": "Tm2 Ni12 P7\n1.0\n4.531742 -7.849207 0.000000\n4.531742 7.849207 0.000000\n-0.000000 -0.000000 3.680191\nTm Ni P\n2 12 7\ndirect\n0.666667 0.333333 0.500000 Tm\n0.333333 0.666667 0.000000 Tm\n0.906404 0.783145 0.500000 Ni\n0.876740 0.093595 0.500000 Ni\n0.216855 0.123259 0.500000 Ni\n0.050197 0.432617 0.500000 Ni\n0.382419 0.949802 0.500000 Ni\n0.567383 0.617580 0.500000 Ni\n0.121872 0.275390 0.000000 Ni\n0.153518 0.878128 0.000000 Ni\n0.937404 0.564910 0.000000 Ni\n0.627507 0.062596 0.000000 Ni\n0.435089 0.372493 0.000000 Ni\n0.724610 0.846482 0.000000 Ni\n0.293955 0.406729 0.500000 P\n0.000000 0.000000 0.000000 P\n0.409204 0.114326 0.000000 P\n0.885674 0.294877 0.000000 P\n0.705122 0.590795 0.000000 P\n0.112774 0.706045 0.500000 P\n0.593271 0.887226 0.500000 P\n",
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{
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"created_at": "2022-09-04T14:38:35.386989Z",
"updated_at": "2022-09-04T14:38:35.387016Z",
"structure_string": "Li1 V1 Cr1 P4 O14\n1.0\n4.576259 -0.005905 -1.461799\n-0.104196 7.938473 -0.034037\n-0.052974 -0.009015 6.939679\nLi V Cr P O\n1 1 1 4 14\ndirect\n0.838735 0.369713 0.321587 Li\n0.221380 0.507757 0.730432 V\n0.785987 0.999245 0.272798 Cr\n0.402046 0.176759 0.515347 P\n0.204836 0.780934 0.090522 P\n0.779552 0.277403 0.908480 P\n0.606330 0.686465 0.482326 P\n0.837647 0.547972 0.515207 O\n0.730977 0.862422 0.488354 O\n0.616495 0.188586 0.391983 O\n0.394424 0.936506 0.093845 O\n0.390582 0.645365 0.257974 O\n0.588490 0.141698 0.749262 O\n0.258567 0.350387 0.514494 O\n0.424527 0.670969 0.628423 O\n0.880139 0.190796 0.112420 O\n0.181070 0.034508 0.458399 O\n0.130164 0.676789 0.894026 O\n0.037085 0.330703 0.835669 O\n0.590575 0.430396 0.921187 O\n0.924373 0.816601 0.140096 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Li",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P-V",
"density": 3.0225773278166055,
"density_atomic": 0.0835035229192669,
"volume": 251.48639561355125,
"volume_molar": 7.211840350523106,
"formula_full": "Li1 V1 Cr1 P4 O14",
"formula_reduced": "LiVCr(P2O7)2",
"formula_anonymous": "ABCD4E14",
"energy_above_hull": 3.2397215523809524,
"spacegroup": 1
}
]
}