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{
"id": "jvasp-117127",
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"structure_string": "Li8 Mn2 Co4 O14\n1.0\n6.688860 0.000344 3.513959\n6.087900 2.770978 3.513959\n-0.012024 -0.002608 12.443362\nLi Mn Co O\n8 2 4 14\ndirect\n0.000001 -0.000000 0.500000 Li\n0.296058 0.296058 0.058961 Li\n0.573907 0.573904 0.646207 Li\n0.426095 0.426094 0.353793 Li\n0.703944 0.703941 0.941039 Li\n0.871898 0.871896 0.186324 Li\n0.128104 0.128102 0.813676 Li\n0.500000 0.500000 0.000000 Li\n0.356440 0.356438 0.715490 Mn\n0.643562 0.643560 0.284510 Mn\n0.784216 0.784213 0.572530 Co\n0.068331 0.068331 0.142717 Co\n0.931671 0.931668 0.857283 Co\n0.215786 0.215785 0.427470 Co\n0.893558 0.893557 0.021457 O\n0.955763 0.955760 0.681959 O\n0.241571 0.241570 0.258339 O\n0.526226 0.526224 0.822046 O\n0.382208 0.382207 0.546491 O\n0.667533 0.667532 0.121797 O\n0.809292 0.809290 0.406841 O\n0.106444 0.106442 0.978543 O\n0.044239 0.044239 0.318041 O\n0.332469 0.332466 0.878203 O\n0.617794 0.617792 0.453509 O\n0.473776 0.473775 0.177954 O\n0.758431 0.758429 0.741661 O\n0.190710 0.190709 0.593159 O\n",
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{
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"structure_string": "Li4 Ni4 O4 F4\n1.0\n2.899602 0.000000 0.000000\n0.000000 2.899602 0.000000\n-0.000000 -0.000000 16.643103\nLi Ni O F\n4 4 4 4\ndirect\n-0.000000 0.500000 0.319185 Li\n0.500000 -0.000000 0.441181 Li\n-0.000000 0.500000 0.558819 Li\n0.500000 -0.000000 0.680815 Li\n-0.000000 0.500000 0.810523 Ni\n0.500000 -0.000000 0.935692 Ni\n-0.000000 0.500000 0.064308 Ni\n0.500000 -0.000000 0.189476 Ni\n0.500000 -0.000000 0.809377 O\n-0.000000 0.500000 0.938783 O\n0.500000 -0.000000 0.061216 O\n-0.000000 0.500000 0.190623 O\n0.500000 -0.000000 0.322822 F\n-0.000000 0.500000 0.440270 F\n0.500000 -0.000000 0.559730 F\n-0.000000 0.500000 0.677178 F\n",
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"formula_full": "Li4 Ni4 O4 F4",
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{
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"created_at": "2022-09-04T14:38:35.046865Z",
"updated_at": "2022-09-04T14:38:35.046890Z",
"structure_string": "Li2 V2 P4 O14\n1.0\n5.036518 0.018376 0.019147\n0.306683 6.715258 0.008112\n0.399104 2.978088 7.617257\nLi V P O\n2 2 4 14\ndirect\n0.280323 0.819514 -0.003796 Li\n0.790361 0.184794 0.435432 Li\n0.240135 0.219068 0.727376 V\n0.758881 0.796679 0.273071 V\n0.233661 0.115195 0.172892 P\n0.285960 0.459265 0.305300 P\n0.715182 0.541445 0.691211 P\n0.766484 0.890237 0.829129 P\n0.825095 0.707025 0.520320 O\n0.700253 0.657474 0.832283 O\n0.945625 0.073520 0.246468 O\n0.592095 0.055958 0.691674 O\n0.576667 0.496981 0.327442 O\n0.430718 0.479908 0.681681 O\n0.151660 0.297224 0.469387 O\n0.268745 0.113798 0.988242 O\n0.290588 0.356636 0.154201 O\n0.901209 0.348297 0.768039 O\n0.120159 0.666134 0.222044 O\n0.435292 0.966510 0.296811 O\n0.064083 0.926213 0.786381 O\n0.683613 0.862153 0.018315 O\n",
"nsites": 22,
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{
"id": "jvasp-116983",
"created_at": "2022-09-04T14:38:47.762559Z",
"updated_at": "2022-09-04T14:38:47.762573Z",
"structure_string": "La6 Be2 Ga2 S14\n1.0\n9.931650 -0.000000 0.000000\n-4.965825 8.601061 0.000000\n-0.000000 -0.000000 6.457078\nLa Be Ga S\n6 2 2 14\ndirect\n0.376552 0.211560 0.727154 La\n0.788440 0.164992 0.727154 La\n0.623448 0.788440 0.227154 La\n0.835008 0.623448 0.727154 La\n0.211560 0.835008 0.227154 La\n0.164992 0.376552 0.227154 La\n0.000000 0.000000 0.337770 Be\n0.000000 0.000000 -0.162230 Be\n0.333333 0.666667 0.649713 Ga\n0.666666 0.333333 0.149712 Ga\n0.129804 0.895937 0.810583 S\n0.895937 0.766132 0.310583 S\n0.766132 0.870195 0.810583 S\n0.104063 0.233868 0.810583 S\n0.529189 0.087650 0.008499 S\n0.558461 0.470811 0.008499 S\n0.666666 0.333333 0.504812 S\n0.912349 0.441539 0.008499 S\n0.441538 0.529189 0.508499 S\n0.087650 0.558461 0.508499 S\n0.233868 0.129805 0.310583 S\n0.333333 0.666667 0.004812 S\n0.470810 0.912349 0.508499 S\n0.870195 0.104063 0.310583 S\n",
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{
"id": "jvasp-117053",
"created_at": "2022-09-04T14:38:45.987667Z",
"updated_at": "2022-09-04T14:38:45.987717Z",
"structure_string": "Mg2 Al3 Cr1 S8\n1.0\n6.236646 0.000093 3.600822\n2.078715 5.909057 3.600770\n0.000023 0.000055 7.201671\nMg Al Cr S\n2 3 1 8\ndirect\n0.874277 0.877166 0.874281 Mg\n0.125723 0.122835 0.125718 Mg\n0.500001 0.500000 0.499999 Al\n0.499998 0.499999 0.000001 Al\n-0.000000 0.500000 0.499999 Al\n0.500001 0.999999 0.499999 Cr\n0.737714 0.738557 0.737708 S\n0.262287 0.261442 0.713977 S\n0.261743 0.714780 0.261738 S\n0.713977 0.261450 0.262286 S\n0.738256 0.285219 0.738262 S\n0.286024 0.738549 0.737713 S\n0.262288 0.261438 0.262296 S\n0.737712 0.738556 0.286025 S\n",
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{
"id": "jvasp-108826",
"created_at": "2022-09-04T14:38:45.975187Z",
"updated_at": "2022-09-04T14:38:45.975211Z",
"structure_string": "La2 Fe2 Se2 O3\n1.0\n3.916025 -0.000178 0.831046\n-0.176164 3.912018 0.831059\n0.083591 0.087390 9.244169\nLa Fe Se O\n2 2 2 3\ndirect\n0.677941 0.677940 0.644345 La\n0.322059 0.322062 0.355672 La\n0.499997 -0.000005 -0.000005 Fe\n-0.000005 0.499997 -0.000005 Fe\n0.088306 0.088298 0.823450 Se\n0.911691 0.911700 0.176549 Se\n0.500003 0.500004 -0.000019 O\n0.250017 0.749988 0.500009 O\n0.749988 0.250019 0.500005 O\n",
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],
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},
{
"id": "jvasp-111407",
"created_at": "2022-09-04T14:38:40.658418Z",
"updated_at": "2022-09-04T14:38:40.658435Z",
"structure_string": "Sr1 Ge1 P2 O8\n1.0\n4.689116 -0.039627 0.285107\n1.905995 4.284456 0.285107\n0.029757 0.019153 7.371749\nSr Ge P O\n1 1 2 8\ndirect\n0.000000 -0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Ge\n0.369469 0.369468 0.791569 P\n0.630532 0.630532 0.208432 P\n0.234823 0.234822 0.953920 O\n0.765177 0.765177 0.046081 O\n0.308911 0.308910 0.601281 O\n0.691089 0.691089 0.398720 O\n0.236507 0.731365 0.810319 O\n0.731367 0.236506 0.810319 O\n0.763494 0.268634 0.189682 O\n0.268634 0.763493 0.189682 O\n",
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{
"id": "jvasp-112211",
"created_at": "2022-09-04T14:38:46.700872Z",
"updated_at": "2022-09-04T14:38:46.700897Z",
"structure_string": "H20 Pb1 C12 O4\n1.0\n3.728836 -0.107218 -0.418973\n-0.525296 5.550421 -0.194993\n0.122626 0.516385 14.882531\nH Pb C O\n20 1 12 4\ndirect\n0.634251 0.552160 0.381348 H\n0.972058 0.401201 0.496888 H\n0.404825 0.176948 0.927409 H\n0.032774 0.443463 0.059787 H\n0.460026 0.434618 0.762998 H\n0.922661 0.429693 0.797081 H\n0.611671 0.695755 0.621532 H\n0.066549 0.664437 0.655406 H\n0.781927 0.948450 0.486335 H\n0.230575 0.898841 0.517993 H\n0.959419 0.171944 0.350287 H\n0.390478 0.097562 0.381727 H\n0.374169 0.636064 0.906514 H\n0.844465 0.685319 0.936732 H\n0.556286 0.893218 0.769658 H\n0.016289 0.882672 0.803047 H\n0.758371 0.151235 0.635923 H\n0.213010 0.114559 0.667163 H\n0.207677 0.613339 0.334542 H\n0.420362 0.345253 0.526687 H\n0.770376 0.960303 0.106878 Pb\n0.824232 0.304511 0.028877 C\n0.609379 0.323988 0.953359 C\n0.627713 0.557682 0.901848 C\n0.695615 0.535398 0.802489 C\n0.780182 0.785932 0.762225 C\n0.853831 0.781093 0.663231 C\n0.217711 0.241611 0.388452 C\n0.031894 0.025431 0.527021 C\n0.164635 0.270427 0.488091 C\n0.384007 0.468334 0.342858 C\n0.471748 0.399088 0.251084 C\n0.966272 0.032154 0.626544 C\n0.229354 0.788060 0.068055 O\n0.797452 0.790426 0.243803 O\n0.362938 0.201468 0.213628 O\n0.703621 0.541828 0.206435 O\n",
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{
"id": "jvasp-51668",
"created_at": "2022-09-04T14:38:33.981571Z",
"updated_at": "2022-09-04T14:38:33.981596Z",
"structure_string": "Ba2 P4 H8 O8\n1.0\n3.148633 7.614510 0.000000\n-3.148633 7.614510 0.000000\n0.000000 0.000000 6.188214\nBa P H O\n2 4 8 8\ndirect\n0.250000 0.250000 0.750000 Ba\n0.750000 0.750000 0.250000 Ba\n0.601804 0.601804 0.750000 P\n0.101804 0.101804 0.250000 P\n0.398196 0.398196 0.250000 P\n0.898196 0.898196 0.750000 P\n0.165487 0.922157 0.379885 H\n0.422157 0.665486 0.879884 H\n0.077843 0.834513 0.879884 H\n0.334514 0.577843 0.379885 H\n0.577843 0.334514 0.120115 H\n0.922157 0.165487 0.120115 H\n0.665486 0.422157 0.620115 H\n0.834513 0.077843 0.620115 H\n0.504526 0.803105 0.604015 O\n0.803105 0.504526 0.895984 O\n0.004526 0.303105 0.395985 O\n0.495474 0.196895 0.395985 O\n0.696895 0.995474 0.895984 O\n0.196895 0.495474 0.104015 O\n0.995474 0.696895 0.604015 O\n0.303105 0.004526 0.104015 O\n",
"nsites": 22,
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"elements": [
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"volume": 296.728542852051,
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{
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"created_at": "2022-09-04T14:38:34.560258Z",
"updated_at": "2022-09-04T14:38:34.560284Z",
"structure_string": "Li4 Mn4 As4 O16\n1.0\n4.955989 0.000000 0.000000\n0.000000 6.166788 0.000000\n0.000000 0.000000 10.747710\nLi Mn As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.014795 0.750000 0.276316 Mn\n0.985205 0.250000 0.723684 Mn\n0.485205 0.750000 0.776316 Mn\n0.514796 0.250000 0.223684 Mn\n0.570565 0.750000 0.089651 As\n0.929436 0.750000 0.589651 As\n0.429435 0.250000 0.910349 As\n0.070565 0.250000 0.410349 As\n0.282767 0.250000 0.056276 O\n0.717233 0.750000 0.943724 O\n0.274322 0.750000 0.592576 O\n0.724182 0.967626 0.164881 O\n0.725679 0.250000 0.407424 O\n0.225679 0.750000 0.092576 O\n0.224182 0.032374 0.335119 O\n0.224182 0.467626 0.335119 O\n0.775819 0.532374 0.664881 O\n0.275819 0.032374 0.835119 O\n0.775819 0.967626 0.664881 O\n0.724182 0.532374 0.164881 O\n0.217233 0.250000 0.556276 O\n0.774322 0.250000 0.907424 O\n0.275819 0.467626 0.835119 O\n0.782767 0.750000 0.443724 O\n",
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{
"id": "jvasp-112210",
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"structure_string": "Sn2 H24 C12 F4\n1.0\n4.425479 0.387200 -0.000134\n-0.283420 8.118629 -0.000122\n0.000451 -0.000177 10.097223\nSn H C F\n2 24 12 4\ndirect\n0.289723 0.725882 0.537765 Sn\n0.619899 0.580441 0.037782 Sn\n0.763922 0.547308 0.783452 H\n0.441670 0.433728 0.812561 H\n0.747348 0.198962 0.902782 H\n0.069335 0.314729 0.917251 H\n0.162484 0.107328 0.402743 H\n0.145899 0.758970 0.283420 H\n0.468155 0.872543 0.312568 H\n-0.174843 0.958824 0.168238 H\n0.133521 0.084049 0.153502 H\n0.633184 0.235499 0.116093 H\n0.521054 0.190203 0.278694 H\n0.840469 -0.008419 0.417209 H\n0.084695 0.347436 0.668275 H\n0.776330 0.222214 0.653542 H\n0.825671 0.927398 0.723052 H\n0.006922 -0.052005 0.877005 H\n0.470709 0.792490 0.785470 H\n0.084126 0.378889 0.222967 H\n0.148233 0.672279 0.789154 H\n0.902998 0.358262 0.376944 H\n0.761585 0.633979 0.289163 H\n0.439123 0.513763 0.285514 H\n0.276630 0.070749 0.616132 H\n0.388793 0.116061 0.778724 H\n-0.064063 0.061177 0.215922 C\n0.868948 0.297807 0.855144 C\n0.242090 0.850001 0.349359 C\n0.040869 0.008485 0.355104 C\n0.667702 0.456285 0.849383 C\n0.719724 0.213890 0.217797 C\n0.862252 0.368589 0.269551 C\n0.047580 0.937683 0.769605 C\n0.190105 0.092375 0.717840 C\n0.665754 0.525036 0.245445 C\n0.244036 0.781233 0.745443 C\n0.973904 0.245094 0.715965 C\n0.129342 0.592342 0.036608 F\n0.780361 0.714010 0.536600 F\n0.314254 0.484005 0.511921 F\n0.595319 0.822323 0.011958 F\n",
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"formula_reduced": "SnH12(C3F)2",
"formula_anonymous": "AB2C6D12",
"energy_above_hull": 4.036923917380953,
"spacegroup": 4
},
{
"id": "jvasp-116882",
"created_at": "2022-09-04T14:38:46.692565Z",
"updated_at": "2022-09-04T14:38:46.692596Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n4.829967 -0.613908 -0.001018\n-1.098298 8.125462 -0.008680\n0.002094 0.011105 8.740499\nLi Fe P O\n4 4 4 16\ndirect\n0.940489 0.090812 0.633988 Li\n0.417548 0.483605 0.086495 Li\n0.940742 0.590721 0.866116 Li\n0.417249 0.983708 0.413582 Li\n0.591710 0.379515 0.489565 Fe\n0.047258 0.594785 0.497409 Fe\n0.047313 0.094782 0.002618 Fe\n0.591866 0.879345 0.010361 Fe\n0.051695 0.746864 0.163828 P\n0.558449 0.742190 0.675257 P\n0.051163 0.246784 0.336170 P\n0.558546 0.242175 0.824740 P\n0.151212 0.257735 0.167635 O\n0.720467 0.268623 0.670356 O\n0.727363 0.729185 0.152786 O\n0.236917 0.654095 0.700410 O\n0.726858 0.229263 0.347172 O\n0.236939 0.154294 0.799622 O\n0.602263 0.906242 0.586428 O\n0.219729 0.422887 0.408473 O\n0.602756 0.406056 0.913834 O\n0.138430 0.112526 0.431623 O\n0.220153 0.923038 0.091596 O\n0.679646 0.611116 0.581909 O\n0.720546 0.768372 0.829600 O\n0.679737 0.110809 0.917730 O\n0.139222 0.612758 0.068322 O\n0.151723 0.757717 0.332370 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.1081056526705124,
"density_atomic": 0.08305295331105557,
"volume": 337.1343086998062,
"volume_molar": 7.2509652214840195,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4381478571428574,
"spacegroup": 7
}
]
}