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{
"id": "jvasp-112864",
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"structure_string": "Na4 Fe4 B4 O12\n1.0\n4.943602 -0.000216 0.958308\n0.000373 8.950508 0.000832\n0.019209 -0.000926 5.546486\nNa Fe B O\n4 4 4 12\ndirect\n-0.000008 0.335241 0.749958 Na\n0.500003 0.835222 0.750022 Na\n0.499994 0.164755 0.249985 Na\n0.000011 0.664781 0.250038 Na\n0.500010 0.499998 0.499974 Fe\n0.499997 0.499998 0.000021 Fe\n-0.000011 0.000001 0.500027 Fe\n0.000002 0.000002 0.999979 Fe\n0.000001 0.331660 0.249964 B\n0.500001 0.831674 0.250030 B\n0.499991 0.168338 0.749974 B\n0.000005 0.668326 0.750034 B\n0.214759 0.407694 0.314696 O\n0.500012 0.323278 0.749919 O\n-0.000031 0.823270 0.750021 O\n0.000028 0.176718 0.249982 O\n0.499998 0.676732 0.250075 O\n0.285204 0.092321 0.685263 O\n0.785244 0.592294 0.685305 O\n0.714748 0.092327 0.814740 O\n0.214807 0.592336 0.814768 O\n0.785209 0.407657 0.185222 O\n0.285229 0.907676 0.185274 O\n0.714787 0.907693 0.314741 O\n",
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{
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"structure_string": "Li2 Ni2 P4 O14\n1.0\n6.089879 -0.031422 0.640508\n0.675460 5.547082 2.486225\n0.029803 -0.204406 6.788365\nLi Ni P O\n2 2 4 14\ndirect\n0.973613 0.289039 0.171970 Li\n0.026387 0.710960 0.828030 Li\n0.360419 0.909444 0.223309 Ni\n0.639581 0.090555 0.776692 Ni\n0.404506 0.349841 0.343752 P\n0.595494 0.650158 0.656249 P\n0.868677 0.781963 0.240566 P\n0.131323 0.218036 0.759434 P\n0.581390 0.390994 0.805763 O\n0.784875 0.631875 0.477909 O\n0.311984 0.226191 0.215859 O\n0.418610 0.609005 0.194237 O\n0.040950 0.389452 0.863389 O\n0.037497 0.937885 0.256975 O\n0.959050 0.610547 0.136611 O\n0.383278 0.779590 0.546244 O\n0.688015 0.773809 0.784142 O\n0.215125 0.368124 0.522092 O\n0.665016 0.959059 0.132266 O\n0.334984 0.040941 0.867734 O\n0.616722 0.220409 0.453756 O\n0.962503 0.062114 0.743026 O\n",
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{
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"created_at": "2022-09-04T14:38:42.745519Z",
"updated_at": "2022-09-04T14:38:42.745548Z",
"structure_string": "V4 F20\n1.0\n4.641407 -0.000000 0.000000\n0.000000 8.177716 0.000000\n-0.000000 -0.000000 9.332922\nV F\n4 20\ndirect\n0.311666 0.093096 0.250000 V\n0.811666 0.406905 0.750000 V\n0.188335 0.593096 0.250000 V\n0.688335 0.906905 0.750000 V\n0.481593 0.905115 0.250000 F\n0.507440 0.789153 0.879512 F\n0.507440 0.789153 0.620488 F\n0.007440 0.710848 0.379512 F\n0.007440 0.710848 0.120488 F\n0.981593 0.594886 0.750000 F\n0.463165 0.571633 0.377610 F\n0.463165 0.571633 0.122390 F\n0.536836 0.428367 0.877610 F\n0.018407 0.405114 0.250000 F\n0.963165 0.928367 0.622390 F\n0.992561 0.289153 0.879512 F\n0.992561 0.289153 0.620488 F\n0.492561 0.210847 0.379512 F\n0.492561 0.210847 0.120488 F\n0.518408 0.094886 0.750000 F\n0.036836 0.071633 0.377610 F\n0.036836 0.071633 0.122390 F\n0.536836 0.428367 0.622390 F\n0.963165 0.928367 0.877610 F\n",
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{
"id": "jvasp-112860",
"created_at": "2022-09-04T14:38:44.967265Z",
"updated_at": "2022-09-04T14:38:44.967292Z",
"structure_string": "Zn2 Si4 Sn2 O12\n1.0\n6.627786 0.093817 1.602487\n0.173352 6.626183 1.602487\n-0.187077 -0.184846 5.381717\nZn Si Sn O\n2 4 2 12\ndirect\n0.602398 0.397602 0.250001 Zn\n0.397602 0.602397 0.750001 Zn\n0.871317 0.690901 0.776314 Si\n0.309099 0.128683 0.723689 Si\n0.690901 0.871317 0.276313 Si\n0.128683 0.309099 0.223688 Si\n0.786358 0.213641 0.750001 Sn\n0.213641 0.786358 0.250001 Sn\n0.898943 0.390137 0.307905 O\n0.609863 0.101057 0.192097 O\n0.522078 0.699240 0.358545 O\n0.300759 0.477922 0.141456 O\n0.477922 0.300759 0.641457 O\n0.149893 0.187374 0.981352 O\n0.850107 0.812626 0.018651 O\n0.187374 0.149893 0.481351 O\n0.101057 0.609862 0.692097 O\n0.812626 0.850106 0.518651 O\n0.699241 0.522077 0.858546 O\n0.390137 0.898942 0.807905 O\n",
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{
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"created_at": "2022-09-04T14:37:32.320093Z",
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"structure_string": "Ca2 Ti4 S10\n1.0\n0.000000 6.106423 -0.000281\n4.127800 0.000000 0.000000\n0.000000 -0.000644 -14.650825\nCa Ti S\n2 4 10\ndirect\n0.101506 0.750000 0.750000 Ca\n0.898494 0.250000 0.250000 Ca\n0.576943 0.250000 0.902353 Ti\n0.423057 0.750000 0.097647 Ti\n0.423060 0.750000 0.402352 Ti\n0.576940 0.250000 0.597647 Ti\n0.562207 0.750000 0.250001 S\n0.437793 0.250000 0.749999 S\n0.387024 0.750000 0.927841 S\n0.612976 0.250000 0.072158 S\n0.387022 0.750000 0.572158 S\n0.612978 0.250000 0.427842 S\n0.924620 0.250000 0.629580 S\n0.075380 0.750000 0.370420 S\n0.075380 0.750000 0.129580 S\n0.924620 0.250000 0.870420 S\n",
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{
"id": "jvasp-112859",
"created_at": "2022-09-04T14:38:43.935432Z",
"updated_at": "2022-09-04T14:38:43.935452Z",
"structure_string": "Li2 V6 O4 F12\n1.0\n10.138688 -0.000009 -1.207935\n-0.000007 4.644055 -0.000011\n0.013140 -0.000001 5.503052\nLi V O F\n2 6 4 12\ndirect\n0.000001 -0.000001 0.000001 Li\n0.499999 0.499999 -0.000002 Li\n0.000000 0.500003 0.500001 V\n0.247414 0.980482 0.729018 V\n0.252585 0.480481 0.270985 V\n0.500000 0.000001 0.499997 V\n0.747415 0.519520 0.729015 V\n0.752585 0.019520 0.270982 V\n0.674369 0.813284 0.523869 O\n0.825631 0.313283 0.476129 O\n0.174369 0.686717 0.523869 O\n0.325632 0.186713 0.476131 O\n0.927321 0.699394 0.779964 F\n0.076074 0.187264 0.719685 F\n0.072678 0.300608 0.220038 F\n0.181018 0.789175 0.024965 F\n0.318982 0.289177 0.975035 F\n0.427322 0.800607 0.779962 F\n0.423926 0.687263 0.280313 F\n0.576076 0.312737 0.719684 F\n0.572680 0.199392 0.220035 F\n0.681019 0.710825 0.024964 F\n0.818981 0.210825 0.975035 F\n0.923924 0.812738 0.280315 F\n",
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{
"id": "jvasp-112857",
"created_at": "2022-09-04T14:38:44.527660Z",
"updated_at": "2022-09-04T14:38:44.527684Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n4.782543 -0.000000 0.000000\n0.000000 5.863287 0.000000\n-0.000000 -0.000000 10.104084\nLi Fe Si O\n4 4 4 16\ndirect\n0.000000 0.000000 0.500000 Li\n-0.000000 0.500000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n0.500000 0.000000 -0.000000 Li\n0.989897 0.250000 0.226056 Fe\n0.510102 0.250000 0.726056 Fe\n0.489897 0.750000 0.273944 Fe\n0.010103 0.750000 0.773944 Fe\n0.059501 0.250000 0.906952 Si\n0.440499 0.250000 0.406953 Si\n0.559501 0.750000 0.593047 Si\n0.940498 0.750000 0.093047 Si\n0.216147 0.033589 0.829929 O\n0.216147 0.466411 0.829929 O\n0.283852 0.033589 0.329929 O\n0.283852 0.466411 0.329929 O\n0.278868 0.750000 0.100202 O\n0.810023 0.750000 0.942510 O\n0.189976 0.250000 0.057490 O\n0.778868 0.250000 0.399798 O\n0.783852 0.533590 0.170071 O\n0.783852 0.966411 0.170071 O\n0.716147 0.533590 0.670071 O\n0.716147 0.966411 0.670071 O\n0.221132 0.750000 0.600202 O\n0.310024 0.250000 0.557490 O\n0.721131 0.250000 0.899798 O\n0.689976 0.750000 0.442510 O\n",
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{
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"created_at": "2022-09-04T14:38:44.692798Z",
"updated_at": "2022-09-04T14:38:44.692825Z",
"structure_string": "Na1 Li1 Fe2 Si4 O12\n1.0\n6.275517 0.023679 1.542067\n0.293293 6.268705 1.542067\n-0.018976 -0.018177 5.296918\nNa Li Fe Si O\n1 1 2 4 12\ndirect\n0.295626 0.704372 0.500001 Na\n0.744260 0.255740 0.000001 Li\n0.907575 0.092425 0.500001 Fe\n0.097856 0.902143 0.000001 Fe\n0.793741 0.612058 0.499929 Si\n0.616391 0.800306 0.989500 Si\n0.387941 0.206259 0.500073 Si\n0.199693 0.383608 0.010503 Si\n0.092593 0.620993 0.942966 O\n0.348147 0.372070 0.225478 O\n0.630511 0.109871 0.420720 O\n0.359104 0.345885 0.729684 O\n0.627929 0.651852 0.774524 O\n0.800151 0.978448 0.878880 O\n0.654115 0.640895 0.270318 O\n0.890129 0.369489 0.579282 O\n0.192568 0.038875 0.596900 O\n0.961125 0.807431 0.403102 O\n0.379006 0.907406 0.057036 O\n0.021551 0.199848 0.121122 O\n",
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"elements": [
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{
"id": "jvasp-112855",
"created_at": "2022-09-04T14:38:44.245526Z",
"updated_at": "2022-09-04T14:38:44.245564Z",
"structure_string": "Li4 Fe4 O4 F8\n1.0\n6.313587 0.048413 0.720526\n0.552512 6.289551 0.720526\n0.001336 0.001233 5.038403\nLi Fe O F\n4 4 4 8\ndirect\n0.770894 0.597799 0.690593 Li\n0.597800 0.770893 0.190593 Li\n0.402201 0.229106 0.809408 Li\n0.229107 0.402200 0.309408 Li\n0.928910 0.071090 0.750000 Fe\n0.242023 0.757977 0.750000 Fe\n0.757978 0.242022 0.250001 Fe\n0.071091 0.928909 0.250001 Fe\n0.020542 0.190304 0.390356 O\n0.190304 0.020541 0.890356 O\n0.809696 0.979458 0.109645 O\n0.979459 0.809695 0.609645 O\n0.522814 0.715790 0.866385 F\n0.873376 0.350262 0.895592 F\n0.715791 0.522812 0.366385 F\n0.350263 0.873375 0.395592 F\n0.649738 0.126624 0.604408 F\n0.284210 0.477187 0.633616 F\n0.126625 0.649737 0.104409 F\n0.477187 0.284209 0.133616 F\n",
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"elements": [
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{
"id": "jvasp-112854",
"created_at": "2022-09-04T14:38:44.945465Z",
"updated_at": "2022-09-04T14:38:44.945491Z",
"structure_string": "Mn8 O4 F12\n1.0\n5.344509 -0.040426 1.966783\n1.696824 5.068156 1.966783\n-0.071522 -0.051069 10.472092\nMn O F\n8 4 12\ndirect\n0.263744 0.263744 0.017691 Mn\n0.879491 0.367572 0.749957 Mn\n0.120509 0.632427 0.250043 Mn\n0.736256 0.736256 0.982308 Mn\n0.000000 -0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.367573 0.879491 0.749957 Mn\n0.632427 0.120509 0.250043 Mn\n0.667533 0.667533 0.836933 O\n0.332467 0.332467 0.163067 O\n0.076308 0.076308 0.660425 O\n0.923692 0.923692 0.339574 O\n0.440484 0.440484 0.341617 F\n0.091287 0.597058 0.597963 F\n0.189657 0.189656 0.857226 F\n0.559516 0.559516 0.658382 F\n0.810343 0.810344 0.142774 F\n0.908713 0.402942 0.402036 F\n0.145725 0.656616 0.903801 F\n0.656616 0.145725 0.903801 F\n0.597058 0.091286 0.597963 F\n0.854275 0.343384 0.096198 F\n0.343384 0.854275 0.096198 F\n0.402942 0.908713 0.402036 F\n",
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{
"id": "jvasp-112853",
"created_at": "2022-09-04T14:38:43.839901Z",
"updated_at": "2022-09-04T14:38:43.839923Z",
"structure_string": "Li4 Mn2 P4 H2 O16\n1.0\n8.242590 0.000000 0.000000\n-0.000000 4.591828 1.191482\n-0.000000 0.022659 7.548485\nLi Mn P H O\n4 2 4 2 16\ndirect\n0.637517 0.137055 0.401978 Li\n0.137517 0.862946 0.598022 Li\n0.861094 0.648145 0.902311 Li\n0.361094 0.351856 0.097688 Li\n-0.001099 0.247655 0.246392 Mn\n0.498901 0.752345 0.753608 Mn\n0.855399 0.619549 0.504890 P\n0.355399 0.380452 0.495109 P\n0.641581 0.122663 0.010766 P\n0.141581 0.877338 0.989233 P\n0.490941 0.727097 0.260766 H\n0.990941 0.272904 0.739233 H\n0.335609 0.618598 0.601839 O\n0.835609 0.381402 0.398160 O\n0.445545 0.506397 0.306963 O\n0.026447 0.633447 0.099274 O\n0.307477 0.758147 0.956200 O\n0.945545 0.493604 0.693036 O\n0.662347 0.886724 0.899895 O\n0.807477 0.241853 0.043799 O\n0.692600 0.738326 0.545435 O\n0.973246 0.861723 0.402745 O\n0.551393 0.002158 0.193894 O\n0.162347 0.113276 0.100104 O\n0.192600 0.261674 0.454564 O\n0.473246 0.138277 0.597254 O\n0.051393 -0.002158 0.806105 O\n0.526447 0.366553 0.900725 O\n",
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{
"id": "jvasp-112852",
"created_at": "2022-09-04T14:38:44.443460Z",
"updated_at": "2022-09-04T14:38:44.443480Z",
"structure_string": "Li3 Mn2 Fe1 O6\n1.0\n6.223850 0.076882 1.576100\n5.542907 2.831677 1.576100\n0.049337 0.012195 5.766162\nLi Mn Fe O\n3 2 1 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.664627 0.664629 0.665785 Li\n0.335372 0.335373 0.334214 Li\n0.665241 0.665242 0.169495 Mn\n0.334758 0.334760 0.830504 Mn\n-0.000001 0.000001 0.500000 Fe\n0.162400 0.162401 0.404256 O\n0.828310 0.828310 0.070884 O\n0.837599 0.837601 0.595743 O\n0.494545 0.494547 0.737131 O\n0.505454 0.505455 0.262868 O\n0.171689 0.171692 0.929115 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.742060524700519,
"density_atomic": 0.12128819900632917,
"volume": 98.93790243660725,
"volume_molar": 4.965149791436632,
"formula_full": "Li3 Mn2 Fe1 O6",
"formula_reduced": "Li3Mn2FeO6",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.730075915229885,
"spacegroup": 12
}
]
}