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{
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"results": [
{
"id": "jvasp-50691",
"created_at": "2022-09-04T14:35:49.610721Z",
"updated_at": "2022-09-04T14:35:49.610748Z",
"structure_string": "Li6 Ti2 P4 O16\n1.0\n4.593781 -0.005009 0.006257\n-2.291812 4.586888 -0.066746\n-0.020631 -2.050132 13.585653\nLi Ti P O\n6 2 4 16\ndirect\n0.362060 0.657786 0.335397 Li\n0.297859 0.657628 0.835394 Li\n0.702708 0.339123 0.164195 Li\n0.638637 0.339148 0.664201 Li\n0.044875 -0.001523 0.249789 Li\n0.955767 0.998374 0.749799 Li\n0.000363 0.998482 0.499800 Ti\n0.000267 0.998347 -0.000209 Ti\n0.632605 0.308391 0.881903 P\n0.678069 0.308530 0.381906 P\n0.322642 0.688418 0.617694 P\n0.367936 0.688325 0.117684 P\n0.789529 0.223448 0.963550 O\n0.436190 0.223590 0.463553 O\n0.828808 0.320227 0.789794 O\n0.023474 0.384695 0.587065 O\n0.493695 0.320335 0.289793 O\n0.363333 0.384574 0.087074 O\n0.637164 0.612116 0.912526 O\n0.206653 0.935954 0.635568 O\n0.977223 0.612268 0.412527 O\n0.171780 0.676565 0.209802 O\n0.564544 0.773381 0.536054 O\n0.210983 0.773228 0.036032 O\n0.794070 0.061005 0.364035 O\n0.731468 0.935848 0.135550 O\n0.506980 0.676554 0.709805 O\n0.269081 0.060859 0.864030 O\n",
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{
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"structure_string": "Li4 Fe1 Si2 O7\n1.0\n-0.000000 4.475618 -0.000000\n-4.771257 2.237808 0.065670\n-1.114561 0.000000 6.700507\nLi Fe Si O\n4 1 2 7\ndirect\n0.163738 0.702273 0.434672 Li\n0.720526 0.574584 0.146693 Li\n0.295110 0.425416 0.853307 Li\n0.866011 0.297728 0.565329 Li\n0.000990 -0.000000 0.000000 Fe\n0.566738 0.848396 0.709525 Si\n0.415134 0.151605 0.290475 Si\n0.338156 0.894309 0.227134 O\n0.864025 0.733119 0.889568 O\n0.493829 0.591356 0.653652 O\n0.085185 0.408644 0.346348 O\n0.597144 0.266881 0.110433 O\n0.232465 0.105692 0.772867 O\n0.687952 -0.000000 0.500000 O\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.09806860150693412,
"volume": 142.75721061455235,
"volume_molar": 6.140742977327146,
"formula_full": "Li4 Fe1 Si2 O7",
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"formula_anonymous": "AB2C4D7",
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{
"id": "jvasp-117096",
"created_at": "2022-09-04T14:38:50.404173Z",
"updated_at": "2022-09-04T14:38:50.404209Z",
"structure_string": "Li5 Co2 Cu2 P4 O16\n1.0\n4.750243 0.038932 0.237008\n0.130634 6.098937 0.254181\n-0.039186 0.035005 10.209116\nLi Co Cu P O\n5 2 2 4 16\ndirect\n0.001687 0.500839 0.001051 Li\n0.100648 0.971589 0.128473 Li\n0.501359 0.000973 0.500765 Li\n0.501386 0.500912 0.501098 Li\n0.902545 0.030228 0.873716 Li\n0.539059 0.727737 0.218542 Co\n0.464038 0.274045 0.783542 Co\n0.058866 0.273440 0.296213 Cu\n0.943947 0.728415 0.705929 Cu\n0.411857 0.757986 0.906808 P\n0.919854 0.247578 0.600175 P\n0.591287 0.243831 0.095288 P\n0.083096 0.754252 0.401933 P\n0.196230 0.774689 0.540855 O\n0.294055 0.981531 0.849205 O\n0.281976 0.567548 0.833080 O\n0.759563 0.452826 0.658982 O\n0.795510 0.056483 0.690416 O\n0.242032 0.259260 0.600562 O\n0.806603 0.227028 0.461279 O\n0.266727 0.254760 0.103456 O\n0.207651 0.945449 0.311815 O\n0.243380 0.549059 0.343066 O\n0.721181 0.434248 0.169044 O\n0.709100 0.020281 0.152894 O\n0.736421 0.747060 0.898642 O\n0.292778 0.731905 0.051869 O\n0.760919 0.742618 0.401464 O\n0.710387 0.269950 0.950238 O\n",
"nsites": 29,
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"volume_molar": 6.141251842542723,
"formula_full": "Li5 Co2 Cu2 P4 O16",
"formula_reduced": "Li5Co2Cu2(PO4)4",
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{
"id": "jvasp-59760",
"created_at": "2022-09-04T14:38:35.188201Z",
"updated_at": "2022-09-04T14:38:35.188230Z",
"structure_string": "Na1 Cu3 Ru4 O12\n1.0\n6.055469 0.000000 -2.140931\n-3.027734 5.244190 -2.140931\n-0.000000 -0.000000 6.422795\nNa Cu Ru O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 -0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.500000 Ru\n0.176280 0.865714 0.689435 O\n0.134286 0.310565 0.823720 O\n0.689435 0.176279 0.865714 O\n0.513156 0.689435 0.823721 O\n0.823721 0.134286 0.310565 O\n0.865715 0.689435 0.176280 O\n0.486844 0.310565 0.176279 O\n0.176280 0.486844 0.310565 O\n0.689436 0.823721 0.513156 O\n0.310566 0.823721 0.134286 O\n0.310565 0.176279 0.486844 O\n0.823721 0.513156 0.689435 O\n",
"nsites": 20,
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"density_atomic": 0.09805725507569193,
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"formula_full": "Na1 Cu3 Ru4 O12",
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"formula_anonymous": "AB3C4D12",
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"spacegroup": 204
},
{
"id": "jvasp-32539",
"created_at": "2022-09-04T14:38:02.648847Z",
"updated_at": "2022-09-04T14:38:02.648874Z",
"structure_string": "As2 H10 C2 O2 F12\n1.0\n4.729865 0.000000 -0.639310\n0.000000 7.124299 0.000000\n0.073481 0.000000 8.464742\nAs H C O F\n2 10 2 2 12\ndirect\n0.933144 0.750000 0.700243 As\n0.066855 0.250000 0.299756 As\n0.608715 0.376493 0.925901 H\n0.583357 0.366925 0.646802 H\n0.583357 0.133075 0.646802 H\n0.416642 0.866925 0.353198 H\n0.091353 0.750000 0.132693 H\n0.416642 0.633075 0.353198 H\n0.608715 0.123507 0.925901 H\n0.391284 0.876493 0.074099 H\n0.908646 0.250000 0.867307 H\n0.391284 0.623507 0.074099 H\n0.679871 0.250000 0.870010 C\n0.320127 0.750000 0.129989 C\n0.534924 0.250000 0.704346 O\n0.465075 0.750000 0.295654 O\n0.159678 0.929866 0.781806 F\n0.090401 0.750000 0.523334 F\n0.159678 0.570134 0.781806 F\n0.757885 0.750000 0.871937 F\n0.840321 0.070134 0.218194 F\n0.314960 0.422409 0.388585 F\n0.909598 0.250000 0.476666 F\n0.685038 0.577591 0.611415 F\n0.242114 0.250000 0.128062 F\n0.840321 0.429866 0.218194 F\n0.685038 0.922409 0.611415 F\n0.314960 0.077591 0.388585 F\n",
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"formula_full": "As2 H10 C2 O2 F12",
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},
{
"id": "jvasp-8235",
"created_at": "2022-09-04T14:36:36.574922Z",
"updated_at": "2022-09-04T14:36:36.574931Z",
"structure_string": "Al1 Cu1 O2\n1.0\n3.051593 0.184470 5.087170\n1.548771 2.635823 5.087170\n0.300901 0.184470 5.924608\nAl Cu O\n1 1 2\ndirect\n0.499999 0.499999 0.500001 Al\n0.000000 0.000000 0.000000 Cu\n0.889991 0.889991 0.889995 O\n0.110007 0.110007 0.110008 O\n",
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],
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"formula_full": "Al1 Cu1 O2",
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"spacegroup": 166
},
{
"id": "jvasp-36212",
"created_at": "2022-09-04T14:37:29.933177Z",
"updated_at": "2022-09-04T14:37:29.933195Z",
"structure_string": "W1 C1\n1.0\n2.732380 -0.000000 0.000000\n0.000000 2.732380 0.000000\n-0.000000 -0.000000 2.732380\nW C\n1 1\ndirect\n0.000000 0.000000 0.000000 W\n0.500000 0.500000 0.500000 C\n",
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},
{
"id": "jvasp-43719",
"created_at": "2022-09-04T14:38:12.847728Z",
"updated_at": "2022-09-04T14:38:12.847741Z",
"structure_string": "Mn6 O8 F4\n1.0\n5.416547 -0.053307 0.034853\n1.299749 5.269911 0.028314\n1.933524 1.436824 6.434335\nMn O F\n6 8 4\ndirect\n0.500001 0.500000 -0.000001 Mn\n0.189874 0.140170 0.832106 Mn\n0.500000 0.499999 0.499999 Mn\n0.197367 0.158106 0.321113 Mn\n0.802634 0.841893 0.678885 Mn\n0.810127 0.859829 0.167892 Mn\n0.536225 0.147751 0.158952 O\n0.463776 0.852248 0.841046 O\n0.288324 0.244911 0.537657 O\n0.588488 0.615289 0.204073 O\n0.070286 0.067243 0.128247 O\n0.411513 0.384710 0.795926 O\n0.711677 0.755088 0.462341 O\n0.929715 0.932756 0.871751 O\n0.831164 0.212607 0.484040 F\n0.898333 0.433898 0.831134 F\n0.168837 0.787392 0.515958 F\n0.101668 0.566101 0.168865 F\n",
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"formula_full": "Mn6 O8 F4",
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{
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"created_at": "2022-09-04T14:38:52.148025Z",
"updated_at": "2022-09-04T14:38:52.148039Z",
"structure_string": "Li1 Mn5 Cu2 O12\n1.0\n4.987137 -0.078421 -0.320065\n2.169687 4.491119 0.320064\n-0.009678 0.015697 9.041874\nLi Mn Cu O\n1 5 2 12\ndirect\n0.920451 0.920452 0.750000 Li\n0.082705 0.082705 0.250000 Mn\n0.425049 0.425050 0.250000 Mn\n0.575653 0.575654 0.750000 Mn\n0.512188 -0.003835 0.511088 Mn\n-0.003836 0.512189 0.988912 Mn\n0.243983 0.243984 0.750000 Cu\n0.752890 0.752891 0.250000 Cu\n0.665807 0.799795 0.885597 O\n0.762486 0.415835 0.141812 O\n0.748517 0.089989 0.358678 O\n0.415835 0.762486 0.358188 O\n0.552008 0.262581 0.635882 O\n0.089989 0.748518 0.141322 O\n0.262580 0.552009 0.864118 O\n0.316600 0.188418 0.122236 O\n0.915882 0.269694 0.860776 O\n0.188417 0.316600 0.377764 O\n0.269693 0.915883 0.639223 O\n0.799794 0.665808 0.614403 O\n",
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],
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"formula_full": "Li1 Mn5 Cu2 O12",
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{
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"created_at": "2022-09-04T14:36:31.279112Z",
"updated_at": "2022-09-04T14:36:31.279132Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n4.241832 -0.173245 -0.066512\n-0.174863 4.414892 0.889890\n-0.240506 0.303667 7.155292\nZn H C O\n1 4 4 4\ndirect\n0.403555 0.331442 0.734295 Zn\n0.853994 0.883611 0.225300 H\n0.227162 0.876331 0.347775 H\n-0.016398 0.406925 0.112670 H\n0.356552 0.423729 0.228043 H\n0.897032 0.519317 0.473976 C\n0.036389 0.732713 0.296661 C\n0.165256 0.565646 0.157925 C\n0.290632 0.783810 0.977891 C\n0.642535 0.598317 0.528909 O\n0.025850 0.276650 0.563145 O\n0.285442 0.708066 0.818861 O\n0.395319 0.056086 0.989322 O\n",
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"elements": [
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],
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"density_atomic": 0.09803496239844173,
"volume": 132.605752906441,
"volume_molar": 6.1428500737566685,
"formula_full": "Zn1 H4 C4 O4",
"formula_reduced": "ZnH4(CO)4",
"formula_anonymous": "AB4C4D4",
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"spacegroup": 1
},
{
"id": "jvasp-101241",
"created_at": "2022-09-04T14:36:40.115687Z",
"updated_at": "2022-09-04T14:36:40.115738Z",
"structure_string": "Li1 O8\n1.0\n4.399322 0.030045 2.408475\n2.036202 4.288295 1.368379\n0.111432 -0.076007 4.938609\nLi O\n1 8\ndirect\n0.499999 0.752646 0.247354 Li\n0.841590 0.334170 0.786926 O\n0.158409 0.213073 0.665829 O\n0.160906 0.663471 0.199793 O\n0.839092 0.800207 0.336529 O\n0.834838 0.278624 0.253805 O\n0.165161 0.746195 0.721375 O\n0.157371 0.163357 0.118413 O\n0.842627 0.881586 0.836643 O\n",
"nsites": 9,
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"elements": [
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],
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"density_atomic": 0.09803266458372711,
"volume": 91.80613460030291,
"volume_molar": 6.142994057717004,
"formula_full": "Li1 O8",
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"spacegroup": 5
},
{
"id": "jvasp-41344",
"created_at": "2022-09-04T14:37:41.663936Z",
"updated_at": "2022-09-04T14:37:41.663946Z",
"structure_string": "Be2 Cu1 Ru1\n1.0\n-0.000000 2.732483 2.732483\n2.732483 -0.000000 2.732483\n2.732483 2.732483 -0.000000\nBe Cu Ru\n2 1 1\ndirect\n0.499998 0.499998 0.499998 Be\n0.000000 0.000000 0.000000 Be\n0.250001 0.250001 0.250001 Cu\n0.749999 0.749999 0.749999 Ru\n",
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],
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"density": 7.432646186882342,
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}
]
}