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{
"id": "jvasp-87261",
"created_at": "2022-09-04T14:36:08.245478Z",
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"structure_string": "K4 Ni2 N8 O24\n1.0\n6.402048 -0.000000 -2.684890\n-0.535850 8.949843 -1.277720\n0.046639 -0.016358 9.086412\nK Ni N O\n4 2 8 24\ndirect\n0.101093 0.282940 0.520401 K\n0.419308 0.782940 0.520401 K\n0.432302 0.352258 0.120209 K\n0.687907 0.852258 0.120209 K\n0.038042 0.676947 0.760599 Ni\n0.722557 0.176947 0.760599 Ni\n0.137403 0.712119 0.122469 N\n0.480354 0.081038 0.873889 N\n0.393535 0.581038 0.873888 N\n0.871884 0.599523 0.406936 N\n0.985067 0.212119 0.122469 N\n0.535053 0.099523 0.406936 N\n0.002127 0.974704 0.666043 N\n0.663917 0.474704 0.666043 N\n0.928371 0.882519 0.727300 O\n0.731006 0.609101 0.672696 O\n0.127397 0.941850 0.600840 O\n0.358652 0.714521 0.839078 O\n0.229029 0.494259 0.832153 O\n0.015398 0.736875 0.981003 O\n0.471776 0.986583 0.300167 O\n0.158155 0.250575 0.236636 O\n0.473444 0.441850 0.600840 O\n0.603125 0.994259 0.832153 O\n0.078481 0.750575 0.236636 O\n0.798930 0.382519 0.727300 O\n0.480427 0.214521 0.839078 O\n0.941691 0.109102 0.672696 O\n0.308287 0.653537 0.145470 O\n0.965606 0.236875 0.981003 O\n0.837184 0.153537 0.145470 O\n0.765137 0.711634 0.392583 O\n0.375922 0.043577 0.947398 O\n0.037557 0.596062 0.538488 O\n0.500932 0.096062 0.538488 O\n0.627447 0.211634 0.392583 O\n0.828391 0.486583 0.300167 O\n0.571476 0.543577 0.947398 O\n",
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{
"id": "jvasp-48966",
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"updated_at": "2022-09-04T14:36:08.881916Z",
"structure_string": "Li4 Mn2 O4 F2\n1.0\n2.546264 4.394344 0.044857\n-2.546264 4.394344 -0.044857\n-1.870071 0.000000 4.735786\nLi Mn O F\n4 2 4 2\ndirect\n0.253217 0.241323 0.754331 Li\n0.567625 0.605352 0.767083 Li\n0.394647 0.432375 0.267082 Li\n0.758675 0.746782 0.254331 Li\n0.924597 0.875549 0.750169 Mn\n0.124450 0.075402 0.250168 Mn\n0.154408 0.711348 0.496649 O\n0.288652 0.845590 0.996650 O\n0.007097 0.473800 0.007696 O\n0.526200 0.992902 0.507697 O\n0.659202 0.158773 0.974074 F\n0.841226 0.340797 0.474073 F\n",
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{
"id": "jvasp-49954",
"created_at": "2022-09-04T14:36:08.903784Z",
"updated_at": "2022-09-04T14:36:08.903804Z",
"structure_string": "Ca2 As2 H10 O12\n1.0\n6.219237 -0.000000 0.039075\n-3.109618 8.637894 -0.019538\n-2.706029 0.000000 5.291554\nCa As H O\n2 2 10 12\ndirect\n0.224396 0.684516 0.222449 Ca\n0.539880 0.315483 0.722449 Ca\n0.509321 0.624744 0.909596 As\n0.884577 0.375255 0.409596 As\n0.923902 0.868399 0.230212 H\n0.237039 0.284184 0.221050 H\n0.702252 0.650996 0.323257 H\n0.221440 0.787363 0.710293 H\n0.051254 0.349003 0.823258 H\n0.055503 0.131601 0.730212 H\n0.434078 0.212636 0.210293 H\n0.173130 0.009525 0.266395 H\n-0.047145 0.715815 0.721050 H\n0.163604 -0.009525 0.766394 H\n0.896680 0.266170 0.697393 O\n0.775451 0.509605 0.460753 O\n0.323594 0.205069 0.297907 O\n0.630510 0.733830 0.197393 O\n0.437374 0.748530 0.663487 O\n0.188764 0.439878 0.438651 O\n0.265847 0.490395 0.960753 O\n0.097062 0.895331 0.243409 O\n0.118524 0.794930 0.797906 O\n0.748885 0.560121 0.938650 O\n0.201731 0.104668 0.743408 O\n0.688845 0.251470 0.163487 O\n",
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{
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"created_at": "2022-09-04T14:36:10.222611Z",
"updated_at": "2022-09-04T14:36:10.222636Z",
"structure_string": "Li6 V2 O6 F4\n1.0\n5.297428 -0.091535 0.080437\n-2.206725 4.816792 -0.080437\n-1.024225 0.669926 7.863803\nLi V O F\n6 2 6 4\ndirect\n0.246530 0.428312 0.565387 Li\n0.427200 0.205370 0.928971 Li\n0.571689 0.753471 0.065388 Li\n0.794632 0.572800 0.428972 Li\n0.622028 0.029085 0.369662 Li\n0.970917 0.377973 0.869662 Li\n0.171083 0.175110 0.245767 V\n0.824891 0.828918 0.745766 V\n0.861439 0.876936 0.253790 O\n0.741955 0.579929 0.912836 O\n0.420073 0.258046 0.412836 O\n0.123064 0.138563 0.753790 O\n0.224115 0.404899 0.071173 O\n0.595102 0.775886 0.571172 O\n0.641777 0.018281 0.867103 F\n0.006230 0.621050 0.652031 F\n0.378952 0.993770 0.152031 F\n0.981721 0.358224 0.367103 F\n",
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{
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"created_at": "2022-09-04T14:36:10.211135Z",
"updated_at": "2022-09-04T14:36:10.211159Z",
"structure_string": "Fe2 P6 H12 O18\n1.0\n6.505436 3.219690 -1.817316\n-6.505436 3.219690 1.817316\n0.123674 0.000000 9.659753\nFe P H O\n2 6 12 18\ndirect\n0.089308 0.699125 0.643488 Fe\n0.300875 0.910692 0.143488 Fe\n0.794177 0.390033 0.066334 P\n0.609967 0.205823 0.566334 P\n0.942015 0.857718 0.321017 P\n0.142282 0.057985 0.821016 P\n0.321232 0.601717 0.442679 P\n0.398282 0.678768 0.942678 P\n0.664830 0.693554 0.544598 H\n0.702562 0.944281 0.278986 H\n0.055719 0.297438 0.778986 H\n0.399573 0.196001 0.362428 H\n0.803998 0.600427 0.862428 H\n0.306446 0.335170 0.044598 H\n0.215320 0.390947 0.391078 H\n0.353354 0.213177 0.762481 H\n0.786823 0.646645 0.262482 H\n0.723569 0.143664 0.515830 H\n0.856337 0.276430 0.015830 H\n0.609053 0.784680 0.891077 H\n0.513223 0.637086 0.570072 O\n0.362914 0.486777 0.070073 O\n0.437643 0.799736 0.321336 O\n0.200264 0.562357 0.821336 O\n0.859050 0.010836 0.253372 O\n0.989164 0.140950 0.753371 O\n0.182932 0.985609 0.276370 O\n0.014391 0.817068 0.776369 O\n0.524068 0.310850 0.432106 O\n0.937071 0.815044 0.483924 O\n0.689150 0.475932 0.932106 O\n0.604454 0.220922 0.164464 O\n0.779078 0.395546 0.664464 O\n0.405584 0.988438 0.640731 O\n0.011562 0.594416 0.140731 O\n0.136379 0.579214 0.502808 O\n0.184955 0.062929 0.983924 O\n0.420786 0.863620 0.002808 O\n",
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"structure_string": "In4 Ag4 Ge2 S12\n1.0\n6.857994 0.030294 2.075656\n3.017837 6.158381 2.075656\n0.024866 0.015583 12.339917\nIn Ag Ge S\n4 4 2 12\ndirect\n0.321279 0.514333 0.439833 In\n0.167850 0.301991 0.243755 In\n0.301992 0.167850 0.743755 In\n0.514335 0.321277 0.939834 In\n0.804865 0.988408 0.243741 Ag\n0.808712 0.385538 0.591185 Ag\n0.385539 0.808712 0.091185 Ag\n0.988410 0.804863 0.743741 Ag\n0.932524 0.407308 0.999121 Ge\n0.407310 0.932523 0.499121 Ge\n0.060178 0.517199 0.628654 S\n0.647468 0.165638 0.758625 S\n0.360731 0.829325 0.689641 S\n0.116401 0.602749 0.949969 S\n0.633417 0.608365 0.919758 S\n0.517199 0.060177 0.128654 S\n0.829325 0.360729 0.189641 S\n0.165639 0.647468 0.258624 S\n0.602749 0.116399 0.449969 S\n0.086815 0.097909 0.442921 S\n0.608366 0.633416 0.419758 S\n0.097910 0.086814 0.942921 S\n",
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{
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"created_at": "2022-09-04T14:36:11.300804Z",
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"structure_string": "Fe4 O4 F6\n1.0\n-4.919698 -0.007216 0.002965\n2.452981 4.745094 0.044081\n-0.000598 -2.272145 -6.439188\nFe O F\n4 4 6\ndirect\n0.313705 0.102287 0.120309 Fe\n0.711878 0.903435 0.386150 Fe\n0.289538 0.102284 0.620307 Fe\n0.692500 0.903423 0.886148 Fe\n0.546322 0.915334 0.145941 O\n0.869957 0.915327 0.645942 O\n0.123450 0.084491 0.357350 O\n0.461994 0.084485 0.857349 O\n0.051775 0.262134 0.035603 F\n0.711338 0.262144 0.535608 F\n0.648067 0.519570 0.253783 F\n0.372428 0.519553 0.753785 F\n0.307923 0.732033 0.450774 F\n0.925044 0.732023 0.950774 F\n",
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"structure_string": "Ca4 Si10 N16\n1.0\n5.636627 0.000000 0.000000\n-2.818313 6.693892 -2.710677\n0.000000 0.001639 9.748914\nCa Si N\n4 10 16\ndirect\n0.236822 0.002496 0.002714 Ca\n0.862892 0.218618 0.197717 Ca\n0.355727 0.218618 0.697717 Ca\n0.765674 0.002496 0.502713 Ca\n0.253939 0.115401 0.353478 Si\n0.861463 0.115401 0.853477 Si\n0.546958 0.511056 0.317522 Si\n0.964098 0.511056 0.817522 Si\n0.257539 0.508265 0.062904 Si\n0.250727 0.508265 0.562904 Si\n0.155336 0.724745 0.368203 Si\n0.569410 0.724745 0.868203 Si\n0.853559 0.711524 0.126058 Si\n0.857967 0.711524 0.626058 Si\n0.623993 0.973464 0.930199 N\n0.277681 0.589111 0.914972 N\n0.139927 0.257083 0.497343 N\n0.553780 0.590607 0.169284 N\n0.036827 0.590607 0.669284 N\n0.056133 0.607104 0.175718 N\n0.550972 0.607104 0.675718 N\n0.984995 0.962741 0.217879 N\n0.977749 0.962741 0.717879 N\n0.820603 0.668765 0.934973 N\n0.848164 0.668765 0.434974 N\n0.477060 0.261819 0.272931 N\n0.784760 0.261819 0.772931 N\n0.311432 0.589111 0.414972 N\n0.117156 0.257083 0.997343 N\n0.349473 0.973464 0.430199 N\n",
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"structure_string": "Li2 As2 Se4\n1.0\n5.529001 0.000075 -0.000025\n-0.000110 5.589090 -0.003743\n-2.764520 -2.420636 5.732687\nLi As Se\n2 2 4\ndirect\n0.734261 0.992432 0.994156 Li\n0.259872 0.492401 0.994152 Li\n0.990288 0.668547 0.431450 As\n0.441177 0.168545 0.431449 As\n0.027929 0.263590 0.517091 Se\n0.489177 0.763595 0.517096 Se\n0.770020 0.510662 0.020145 Se\n0.250116 0.010652 0.020142 Se\n",
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{
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"structure_string": "B4 N4\n1.0\n3.205293 0.008235 0.000166\n-1.168741 -4.189713 -0.000117\n-1.602401 -0.004050 -4.732010\nB N\n4 4\ndirect\n0.566122 0.000113 0.131464 B\n0.434658 0.500113 0.868536 B\n0.564544 0.491828 0.386491 B\n0.178053 0.991827 0.613509 B\n0.777722 0.840341 0.391047 N\n0.386678 0.340342 0.608952 N\n0.510712 0.321316 0.131402 N\n0.379309 0.821313 0.868598 N\n",
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{
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"created_at": "2022-09-04T14:36:13.362635Z",
"updated_at": "2022-09-04T14:36:13.362657Z",
"structure_string": "Ba2 Na8 O6\n1.0\n5.708496 -0.000947 0.001108\n-2.853723 6.535323 0.023034\n-0.002526 -2.660877 7.797859\nBa Na O\n2 8 6\ndirect\n0.733277 0.026571 0.281915 Ba\n0.291512 0.026471 0.781898 Ba\n0.041504 0.730265 0.048564 Na\n0.687080 0.730307 0.548437 Na\n0.120790 0.634392 0.400748 Na\n0.482601 0.391915 0.162973 Na\n0.512254 0.634657 0.900819 Na\n0.907712 0.391978 0.663009 Na\n0.340622 0.322051 0.517349 Na\n0.979834 0.321915 0.017075 Na\n0.336152 0.654119 0.165475 O\n0.316397 0.654171 0.665468 O\n0.709132 0.397098 0.400421 O\n0.047455 0.046207 0.049102 O\n0.686199 0.397046 0.900384 O\n0.996995 0.046431 0.549213 O\n",
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"created_at": "2022-09-04T14:36:16.074506Z",
"updated_at": "2022-09-04T14:36:16.074531Z",
"structure_string": "Si4 H4 O10\n1.0\n-2.774550 8.452673 3.775737\n2.774550 -7.598499 1.165384\n2.774550 7.598499 -1.165384\nSi H O\n4 4 10\ndirect\n0.415944 -0.092756 0.687486 Si\n0.439113 0.947551 0.306198 Si\n0.939113 0.132915 -0.008439 Si\n-0.084058 0.728457 0.008701 Si\n0.627263 0.742345 0.465957 H\n0.382601 0.307404 0.567239 H\n0.882601 0.815362 0.575196 H\n0.127263 0.161307 0.384920 H\n0.525512 0.320384 0.462652 O\n0.453319 0.657129 0.542546 O\n0.608799 0.318310 0.934851 O\n0.634223 0.930992 0.057551 O\n0.469955 0.957044 0.487489 O\n0.108798 0.673948 0.790489 O\n0.969955 0.982466 0.012911 O\n0.025512 0.062858 0.705128 O\n0.134223 0.576672 0.203231 O\n-0.046680 -0.089226 0.296190 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Si",
"H",
"O"
],
"chemical_system": "H-O-Si",
"density": 2.145833829642472,
"density_atomic": 0.08416511417054086,
"volume": 213.8653309912611,
"volume_molar": 7.155150705074248,
"formula_full": "Si4 H4 O10",
"formula_reduced": "Si2H2O5",
"formula_anonymous": "A2B2C5",
"energy_above_hull": 2.8362794111111107,
"spacegroup": 9
}
]
}