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{
"id": "jvasp-113209",
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"structure_string": "Li4 Mn4 O2 F12\n1.0\n6.492005 0.066858 -3.301989\n-1.449911 5.277531 1.044425\n0.027071 -0.049616 6.897887\nLi Mn O F\n4 4 2 12\ndirect\n0.792139 0.307459 0.394785 Li\n0.918164 0.791045 0.132255 Li\n0.081837 0.208954 0.867744 Li\n0.207862 0.692540 0.605215 Li\n0.594918 0.222177 0.863373 Mn\n0.281125 0.340668 0.416926 Mn\n0.718876 0.659331 0.583074 Mn\n0.405082 0.777823 0.136627 Mn\n0.499394 0.501208 0.317186 O\n0.500606 0.498791 0.682814 O\n0.905702 0.838549 0.830836 F\n0.187920 0.687924 0.285250 F\n0.665061 0.925709 0.026531 F\n0.919127 0.717255 0.461245 F\n0.080873 0.282744 0.538755 F\n0.393037 0.019336 0.622221 F\n0.812081 0.312075 0.714750 F\n0.094298 0.161451 0.169163 F\n0.759332 0.420637 0.103969 F\n0.240669 0.579363 0.896031 F\n0.334940 0.074290 0.973469 F\n0.606963 0.980663 0.377779 F\n",
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{
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"structure_string": "La6 Mg1 Ge2 S14\n1.0\n10.379257 0.000000 0.000000\n-5.189628 8.988700 0.000000\n-0.000000 -0.000000 5.836360\nLa Mg Ge S\n6 1 2 14\ndirect\n0.564625 0.024050 0.246237 La\n0.975950 0.540575 0.246237 La\n0.459425 0.435375 0.246237 La\n0.103698 0.309666 0.754758 La\n0.690334 0.794033 0.754758 La\n0.205967 0.896301 0.754758 La\n0.333333 0.666667 0.487279 Mg\n0.666667 0.333333 0.827449 Ge\n0.000000 0.000000 0.337338 Ge\n0.173681 0.421261 0.247118 S\n0.421660 0.509208 0.724688 S\n0.087549 0.578340 0.724688 S\n0.490792 0.912451 0.724688 S\n0.000000 0.000000 0.959893 S\n0.666667 0.333333 0.451028 S\n0.747714 0.561044 0.979333 S\n0.854055 0.082383 0.486170 S\n0.228328 0.145946 0.486170 S\n0.578739 0.752419 0.247118 S\n0.813330 0.252286 0.979333 S\n0.438956 0.186670 0.979333 S\n0.917618 0.771672 0.486170 S\n0.247581 0.826319 0.247118 S\n",
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},
{
"id": "jvasp-26874",
"created_at": "2022-09-04T14:38:31.528512Z",
"updated_at": "2022-09-04T14:38:31.528538Z",
"structure_string": "Dy6 Cu2 Ge2 Se14\n1.0\n5.136107 -8.895998 -0.000000\n5.136107 8.895998 -0.000000\n0.000000 0.000000 6.123607\nDy Cu Ge Se\n6 2 2 14\ndirect\n0.217736 0.357016 0.417203 Dy\n0.860720 0.217736 0.917203 Dy\n0.357016 0.139280 0.917203 Dy\n0.642984 0.860720 0.417203 Dy\n0.139280 0.782264 0.417203 Dy\n0.782264 0.642984 0.917203 Dy\n0.000000 0.000000 0.479871 Cu\n0.000000 0.000000 0.979872 Cu\n0.666667 0.333333 0.335141 Ge\n0.333333 0.666667 0.835141 Ge\n0.481092 0.571633 0.668480 Se\n0.909460 0.481093 0.168480 Se\n0.571633 0.090540 0.168480 Se\n0.428368 0.909460 0.668480 Se\n0.090540 0.518908 0.668480 Se\n0.518908 0.428368 0.168480 Se\n0.158053 0.264524 0.959213 Se\n0.841948 0.735476 0.459213 Se\n0.893529 0.158053 0.459213 Se\n0.106472 0.841947 0.959213 Se\n0.333333 0.666667 0.221621 Se\n0.264524 0.106471 0.459213 Se\n0.735476 0.893529 0.959213 Se\n0.666667 0.333333 0.721621 Se\n",
"nsites": 24,
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"density_atomic": 0.04288892845201673,
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{
"id": "jvasp-112376",
"created_at": "2022-09-04T14:38:40.492041Z",
"updated_at": "2022-09-04T14:38:40.492072Z",
"structure_string": "Ba4 Sc2 Cu2 O9\n1.0\n8.501325 0.012032 2.981419\n6.462183 5.533967 2.905455\n-0.006587 0.017838 5.886874\nBa Sc Cu O\n4 2 2 9\ndirect\n0.877905 0.385486 0.122095 Ba\n0.385486 0.877905 0.614513 Ba\n0.614514 0.122095 0.385486 Ba\n0.122094 0.614514 0.877904 Ba\n0.500000 -0.000000 -0.000000 Sc\n-0.000001 0.500000 0.499999 Sc\n0.731063 0.268937 0.731063 Cu\n0.268936 0.731064 0.268936 Cu\n0.250000 0.250000 0.250000 O\n0.256288 0.256289 0.743711 O\n0.743711 0.743712 0.256288 O\n0.882720 0.341516 0.658484 O\n0.658484 0.117280 0.882720 O\n0.341515 0.882721 0.117279 O\n0.750000 0.750000 0.749999 O\n0.117279 0.658485 0.341515 O\n0.500000 0.500000 0.499999 O\n",
"nsites": 17,
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{
"id": "jvasp-119335",
"created_at": "2022-09-04T14:38:30.653283Z",
"updated_at": "2022-09-04T14:38:30.653310Z",
"structure_string": "Li6 Mn4 Si4 O16\n1.0\n7.252536 -0.012218 -0.524852\n3.483960 6.283891 3.504176\n-0.020361 -0.030693 7.259904\nLi Mn Si O\n6 4 4 16\ndirect\n0.783432 0.253823 0.451001 Li\n0.283443 0.253819 0.951009 Li\n0.534188 0.751528 0.205658 Li\n0.034191 0.751532 0.705655 Li\n0.961478 0.749425 0.289132 Li\n0.461473 0.749440 0.789128 Li\n0.582623 0.009429 0.389082 Mn\n0.907669 0.489499 0.099100 Mn\n0.082620 0.009430 0.889080 Mn\n0.407687 0.489501 0.599123 Mn\n0.825366 0.506033 0.666975 Si\n0.325356 0.506032 0.166976 Si\n0.675029 0.994426 0.836850 Si\n0.175026 0.994429 0.336848 Si\n0.118939 0.518048 0.250258 O\n0.246672 0.723387 0.928455 O\n0.746672 0.723383 0.428450 O\n-0.002579 0.501349 0.833768 O\n0.497402 0.501349 0.333779 O\n0.618960 0.518050 0.750283 O\n0.436801 0.292242 0.149014 O\n0.859436 0.978994 0.998981 O\n0.451082 0.204883 0.767493 O\n0.951072 0.204881 0.267488 O\n0.758989 0.000222 0.628128 O\n0.258987 0.000226 0.128124 O\n0.359429 0.979001 0.498979 O\n0.653560 0.776773 0.967569 O\n0.936792 0.292240 0.649017 O\n0.153567 0.776768 0.467572 O\n",
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],
"chemical_system": "Li-Mn-O-Si",
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"density_atomic": 0.09037700723394454,
"volume": 331.94283499943504,
"volume_molar": 6.663354922133507,
"formula_full": "Li6 Mn4 Si4 O16",
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{
"id": "jvasp-52113",
"created_at": "2022-09-04T14:38:33.337859Z",
"updated_at": "2022-09-04T14:38:33.337878Z",
"structure_string": "Sr2 Co1 Re1 O6\n1.0\n4.819796 -0.000001 -2.762964\n-1.583879 4.552116 -2.762965\n0.018556 0.026105 5.617749\nSr Co Re O\n2 1 1 6\ndirect\n0.250000 0.750000 0.500000 Sr\n0.750001 0.250000 0.500001 Sr\n0.000000 0.000000 0.000000 Co\n0.500000 0.500001 0.000000 Re\n0.702050 0.783129 0.000001 O\n0.216872 0.702050 -0.000000 O\n0.783129 0.297951 0.000001 O\n0.297951 0.216872 0.000000 O\n0.258352 0.258351 0.516703 O\n0.741649 0.741649 0.483298 O\n",
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],
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"spacegroup": 87
},
{
"id": "jvasp-112104",
"created_at": "2022-09-04T14:38:44.508949Z",
"updated_at": "2022-09-04T14:38:44.508973Z",
"structure_string": "Sn1 H20 C11 O4\n1.0\n5.140604 0.039453 -0.448142\n-0.092959 6.486453 -0.911936\n0.167084 0.042248 9.441153\nSn H C O\n1 20 11 4\ndirect\n0.912569 0.924884 0.106166 Sn\n0.174916 0.460960 0.510341 H\n0.287330 0.042928 0.309664 H\n-0.028104 0.086574 0.379691 H\n0.811574 0.575408 0.929159 H\n0.005708 0.742844 0.841857 H\n0.293534 0.602159 0.674333 H\n0.095634 0.264875 0.271286 H\n0.709374 0.674800 0.565206 H\n0.428068 0.773316 0.479513 H\n0.661729 0.788563 0.854300 H\n0.716807 0.379160 0.365389 H\n0.409596 0.029936 0.716538 H\n0.161642 0.092495 0.592455 H\n0.576383 0.220978 0.533415 H\n0.641193 0.354759 0.706509 H\n0.433189 0.459260 0.930379 H\n0.163863 0.402120 0.024667 H\n0.028931 0.390003 0.766673 H\n0.990494 0.149185 0.824699 H\n0.414703 0.464806 0.291014 H\n0.295950 0.337096 0.943267 C\n0.136829 0.259799 0.802592 C\n0.483357 0.307766 0.624517 C\n0.297434 0.160245 0.681341 C\n0.597072 0.514577 0.352663 C\n0.438872 0.160654 0.001510 C\n0.354001 0.502536 0.578698 C\n0.733703 0.650944 0.265397 C\n0.092375 0.104191 0.290961 C\n0.839342 0.732607 0.906278 C\n0.528916 0.630187 0.498504 C\n0.603139 0.803864 0.223055 O\n0.318647 0.994655 0.006363 O\n0.683130 0.186180 0.042046 O\n0.967169 0.622292 0.232363 O\n",
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{
"id": "jvasp-112152",
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"structure_string": "Zr1 H10 C7 O4\n1.0\n3.931967 -0.104727 -0.174215\n-1.356759 4.311723 -0.671318\n0.133733 -0.164112 10.703408\nZr H C O\n1 10 7 4\ndirect\n0.883135 0.185390 0.248762 Zr\n0.197181 0.744071 0.652673 H\n0.527484 0.045580 0.516640 H\n0.276873 0.306928 0.536408 H\n0.746486 0.941669 0.778367 H\n0.793201 0.709523 0.569299 H\n0.374288 0.137063 0.870016 H\n0.477435 0.446934 0.783556 H\n0.876830 0.342502 0.961397 H\n0.084538 0.692011 0.901209 H\n0.826928 0.245698 0.690012 H\n0.082789 0.921945 0.379716 C\n0.252142 0.056584 0.515869 C\n0.388724 0.604048 0.052247 C\n0.045540 0.882717 0.616504 C\n0.952162 0.091952 0.728305 C\n0.260224 0.292242 0.827574 C\n0.130182 0.491882 0.934316 C\n0.348444 0.427611 0.135575 O\n0.331826 0.045408 0.290799 O\n0.981809 0.595960 0.354511 O\n0.648232 0.864355 0.064848 O\n",
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{
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"structure_string": "Ba4 Pd3 Br1 O6\n1.0\n6.656639 -0.000000 -2.353477\n-3.328319 5.764818 -2.353477\n-0.000000 -0.000000 7.060432\nBa Pd Br O\n4 3 1 6\ndirect\n0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 -0.000000 Pd\n0.000000 0.000000 0.000000 Br\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.250000 0.750000 O\n0.500000 0.750000 0.250000 O\n0.250000 0.500000 0.750000 O\n0.750000 0.500000 0.249999 O\n",
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{
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"created_at": "2022-09-04T14:38:33.363096Z",
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"structure_string": "Ca10 W2 N8 O4\n1.0\n0.000000 6.106241 0.020448\n6.745988 0.000000 0.000000\n0.000000 -0.149402 -8.459461\nCa W N O\n10 2 8 4\ndirect\n0.267456 0.490560 0.665018 Ca\n0.497555 0.750000 0.982995 Ca\n0.732545 0.509440 0.334982 Ca\n0.502445 0.250000 0.017005 Ca\n0.000000 0.500000 0.000000 Ca\n0.806179 0.750000 0.671145 Ca\n0.000000 0.000000 0.000000 Ca\n0.267456 0.009440 0.665018 Ca\n0.732545 0.990560 0.334982 Ca\n0.193821 0.250000 0.328854 Ca\n0.718003 0.250000 0.677121 W\n0.281997 0.750000 0.322879 W\n0.335177 0.975322 0.190373 N\n0.028808 0.750000 0.446893 N\n0.664823 0.475322 0.809627 N\n0.971192 0.250000 0.553107 N\n0.335177 0.524678 0.190373 N\n0.664823 0.024678 0.809627 N\n0.494118 0.250000 0.523170 N\n0.505882 0.750000 0.476830 N\n0.807958 0.750000 0.128723 O\n0.151858 0.750000 0.829241 O\n0.192042 0.250000 0.871277 O\n0.848142 0.250000 0.170759 O\n",
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{
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"created_at": "2022-09-04T14:38:44.288476Z",
"updated_at": "2022-09-04T14:38:44.288514Z",
"structure_string": "Ti1 H12 C7 O4\n1.0\n4.763325 -0.089642 0.226653\n1.468425 5.974103 1.000355\n-0.060241 0.244572 7.321376\nTi H C O\n1 12 7 4\ndirect\n0.918022 0.249270 0.227665 Ti\n0.653174 0.557682 0.779890 H\n0.021997 0.864471 0.115001 H\n0.018034 0.772025 0.774012 H\n0.157256 0.738236 0.554671 H\n0.811257 0.080787 0.946889 H\n0.423832 0.400630 0.710116 H\n0.162198 0.104441 0.707498 H\n0.635174 0.922399 0.129563 H\n0.950953 0.605401 0.341370 H\n0.906223 0.410877 0.549855 H\n0.596124 0.573220 0.414292 H\n0.507792 0.943369 0.783356 H\n0.431220 0.536309 0.785187 C\n0.217900 0.753135 0.693571 C\n0.338251 0.966337 0.679762 C\n0.357367 0.453092 0.983814 C\n0.822171 0.486358 0.409463 C\n0.822113 0.996435 0.094287 C\n0.449454 0.048197 0.488512 C\n0.698462 0.080430 0.464907 O\n0.531987 0.431732 0.114476 O\n0.265673 0.090413 0.351307 O\n0.108102 0.404365 0.012538 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ti",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Ti",
"density": 1.658359979308369,
"density_atomic": 0.11521393370393473,
"volume": 208.30813798678903,
"volume_molar": 5.226920535041444,
"formula_full": "Ti1 H12 C7 O4",
"formula_reduced": "TiH12C7O4",
"formula_anonymous": "AB4C7D12",
"energy_above_hull": 4.579515930555555,
"spacegroup": 1
}
]
}