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{
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{
"id": "jvasp-22954",
"created_at": "2022-09-04T14:38:20.087384Z",
"updated_at": "2022-09-04T14:38:20.087404Z",
"structure_string": "Li12 Ga4 Ge4 O20\n1.0\n4.980660 0.000000 0.000000\n0.000000 5.480020 0.000000\n0.000000 0.000000 15.849888\nLi Ga Ge O\n12 4 4 20\ndirect\n0.492236 0.324509 0.403187 Li\n0.492120 0.329016 0.803034 Li\n0.992120 0.670984 0.196966 Li\n0.992120 0.170984 0.303034 Li\n0.494944 0.339427 0.995464 Li\n0.994944 0.660573 0.004536 Li\n0.492120 0.829016 0.696966 Li\n0.494944 0.839427 0.504536 Li\n0.492236 0.824509 0.096813 Li\n0.992236 0.175491 0.903187 Li\n0.992236 0.675491 0.596814 Li\n0.994944 0.160573 0.495464 Li\n0.492167 0.831747 0.299455 Ga\n0.492167 0.331747 0.200545 Ga\n0.992167 0.668253 0.799455 Ga\n0.992167 0.168253 0.700545 Ga\n0.498194 0.339893 0.595928 Ge\n0.998194 0.660107 0.404072 Ge\n0.998194 0.160107 0.095928 Ge\n0.498194 0.839893 0.904073 Ge\n0.597648 0.656242 0.204231 O\n0.097648 0.343757 0.795769 O\n0.113171 0.818857 0.308029 O\n0.613171 0.181143 0.691971 O\n0.613171 0.681143 0.808029 O\n0.113171 0.318857 0.191971 O\n0.102757 0.355528 0.397971 O\n0.602757 0.644472 0.602029 O\n0.602757 0.144472 0.897972 O\n0.102757 0.855527 0.102029 O\n0.604198 0.177927 0.507037 O\n0.604198 0.677927 0.992963 O\n0.104198 0.322073 0.007037 O\n0.632563 0.177464 0.104420 O\n0.132563 0.322536 0.604420 O\n0.132563 0.822536 0.895580 O\n0.597648 0.156242 0.295769 O\n0.632563 0.677464 0.395580 O\n0.104198 0.822073 0.492963 O\n0.097648 0.843757 0.704232 O\n",
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],
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"formula_full": "Li12 Ga4 Ge4 O20",
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"spacegroup": 33
},
{
"id": "jvasp-117297",
"created_at": "2022-09-04T14:38:26.115582Z",
"updated_at": "2022-09-04T14:38:26.115608Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n5.006655 -0.000000 0.000000\n0.000000 6.334478 0.000000\n-0.000000 -0.000000 10.653987\nLi Co Si O\n4 4 4 16\ndirect\n0.758997 0.015218 0.159302 Li\n0.758997 0.484783 0.659302 Li\n0.258997 0.515218 0.340698 Li\n0.258997 0.984783 0.840698 Li\n0.259061 0.224936 0.586250 Co\n0.259061 0.275064 0.086250 Co\n0.759060 0.724937 0.913750 Co\n0.759060 0.775064 0.413750 Co\n0.763280 0.983008 0.670890 Si\n0.763280 0.516992 0.170890 Si\n0.263280 0.483008 0.829111 Si\n0.263280 0.016992 0.329111 Si\n0.130812 0.801264 0.389544 O\n0.695947 0.770779 0.585536 O\n0.695947 0.729221 0.085536 O\n0.130812 0.698736 0.889544 O\n0.090362 0.489953 0.175773 O\n0.647879 0.547356 0.314966 O\n0.147879 0.452644 0.685034 O\n0.590361 0.989953 0.324227 O\n0.630812 0.301264 0.110457 O\n0.195947 0.270779 0.914464 O\n0.195947 0.229221 0.414464 O\n0.630812 0.198736 0.610457 O\n0.090362 0.010047 0.675773 O\n0.147879 0.047356 0.185034 O\n0.590361 0.510047 0.824227 O\n0.647879 0.952644 0.814966 O\n",
"nsites": 28,
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],
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"density_atomic": 0.0828680979525466,
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"formula_full": "Li4 Co4 Si4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 33
},
{
"id": "jvasp-117300",
"created_at": "2022-09-04T14:38:26.157867Z",
"updated_at": "2022-09-04T14:38:26.157892Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.061046 -0.000297 0.000308\n0.000489 10.207657 0.000039\n-0.000437 -0.000021 6.808486\nLi Mn P O\n4 4 4 16\ndirect\n0.246216 0.155096 0.496202 Li\n0.746227 0.344904 0.996201 Li\n0.246234 0.655099 0.003800 Li\n0.746233 0.844903 0.503800 Li\n0.243740 0.655399 0.504052 Mn\n0.743743 0.844600 0.004053 Mn\n0.243737 0.155402 0.995949 Mn\n0.743726 0.344600 0.495949 Mn\n0.250186 0.905960 0.256824 P\n0.750184 0.594040 0.756825 P\n0.250173 0.405959 0.243176 P\n0.750178 0.094041 0.743177 P\n0.139821 0.340398 0.433383 O\n0.639831 0.159602 0.933382 O\n0.122635 0.843202 0.441063 O\n0.622634 0.656798 0.941065 O\n0.122621 0.343202 0.058938 O\n0.622623 0.156796 0.558939 O\n0.553234 0.880279 0.261836 O\n0.690016 0.445131 0.753070 O\n0.553221 0.380275 0.238164 O\n0.053224 0.119727 0.738165 O\n0.690021 0.945131 0.746931 O\n0.190018 0.554869 0.246930 O\n0.639834 0.659603 0.566617 O\n0.190020 0.054868 0.253069 O\n0.053235 0.619723 0.761836 O\n0.139837 0.840397 0.066618 O\n",
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"density_atomic": 0.0796051429634567,
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"formula_full": "Li4 Mn4 P4 O16",
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},
{
"id": "jvasp-117439",
"created_at": "2022-09-04T14:38:26.579367Z",
"updated_at": "2022-09-04T14:38:26.579393Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n4.954649 0.000000 0.000000\n0.000000 6.040665 0.000000\n-0.000000 -0.000000 10.852194\nLi Co Si O\n4 4 4 16\ndirect\n0.352043 0.501408 0.924932 Li\n0.147957 0.501408 0.424932 Li\n0.852043 0.001407 0.575068 Li\n0.647957 0.001407 0.075068 Li\n0.648492 0.247581 0.335902 Co\n0.851508 0.247581 0.835902 Co\n0.351508 0.747582 0.664098 Co\n0.148492 0.747582 0.164098 Co\n0.854030 0.750254 0.829988 Si\n0.645971 0.750254 0.329988 Si\n0.145971 0.250253 0.170011 Si\n0.354029 0.250253 0.670011 Si\n0.185512 0.733423 0.820035 O\n0.725805 0.768968 0.689497 O\n0.314489 0.733423 0.320035 O\n0.774196 0.768968 0.189498 O\n0.761046 0.524282 0.397500 O\n0.738954 0.524282 0.897499 O\n0.275131 0.473839 0.590067 O\n0.261046 0.024282 0.102500 O\n0.685512 0.233423 0.679965 O\n0.225804 0.268968 0.810502 O\n0.274196 0.268968 0.310502 O\n0.814489 0.233423 0.179965 O\n0.724869 0.973839 0.409933 O\n0.238954 0.024282 0.602500 O\n0.224869 0.473839 0.090067 O\n0.775131 0.973839 0.909933 O\n",
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],
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"volume": 324.7993816455119,
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"formula_full": "Li4 Co4 Si4 O16",
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{
"id": "jvasp-119226",
"created_at": "2022-09-04T14:38:26.519860Z",
"updated_at": "2022-09-04T14:38:26.519881Z",
"structure_string": "Zn4 Co4 N8\n1.0\n5.438795 -0.000000 0.000000\n0.000000 6.255618 0.000000\n0.000000 0.000000 5.116356\nZn Co N\n4 4 8\ndirect\n0.588799 0.877993 0.000593 Zn\n0.411200 0.122008 0.500593 Zn\n0.911200 0.377993 0.500593 Zn\n0.088799 0.622008 0.000593 Zn\n0.573808 0.370419 0.998917 Co\n0.426191 0.629581 0.498916 Co\n0.926191 0.870420 0.498916 Co\n0.073808 0.129581 0.998917 Co\n0.564735 0.391225 0.351633 N\n0.435264 0.608775 0.851634 N\n0.935264 0.891225 0.851634 N\n0.064735 0.108775 0.351633 N\n0.606401 0.858418 0.398857 N\n0.393598 0.141583 0.898858 N\n0.893598 0.358418 0.898858 N\n0.106401 0.641583 0.398857 N\n",
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],
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{
"id": "jvasp-112297",
"created_at": "2022-09-04T14:38:26.860665Z",
"updated_at": "2022-09-04T14:38:26.860688Z",
"structure_string": "Nd4 B4 S12\n1.0\n6.022498 -0.000000 0.000000\n0.000000 7.536234 0.000000\n-0.000000 -0.000000 8.938830\nNd B S\n4 4 12\ndirect\n0.930713 0.385902 0.257670 Nd\n0.069287 0.614098 0.757670 Nd\n0.430713 0.114098 0.757670 Nd\n0.569287 0.885901 0.257670 Nd\n0.097350 0.854992 0.428586 B\n0.902651 0.145008 0.928586 B\n0.597350 0.645008 0.928586 B\n0.402651 0.354992 0.428586 B\n0.635654 0.204108 0.460052 S\n0.364346 0.795891 0.960051 S\n0.663387 0.174736 0.051796 S\n0.336613 0.825263 0.551796 S\n0.163387 0.325264 0.551796 S\n0.400099 0.501071 0.267976 S\n0.900099 0.998928 0.767976 S\n0.099901 0.001071 0.267976 S\n0.864346 0.704108 0.460052 S\n0.599901 0.498928 0.767976 S\n0.836613 0.674736 0.051796 S\n0.135654 0.295891 0.960051 S\n",
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{
"id": "jvasp-24953",
"created_at": "2022-09-04T14:38:30.998225Z",
"updated_at": "2022-09-04T14:38:30.998242Z",
"structure_string": "K4 Na4 Ge4 O12\n1.0\n4.801822 0.000000 0.000000\n0.000000 6.907163 0.000000\n0.000000 0.000000 10.736453\nK Na Ge O\n4 4 4 12\ndirect\n0.525088 0.886002 0.735807 K\n0.525088 0.386002 0.764192 K\n0.025088 0.613997 0.235807 K\n0.025088 0.113997 0.264193 K\n0.539455 0.878533 0.417101 Na\n0.039455 0.621466 0.917101 Na\n0.539455 0.378534 0.082899 Na\n0.039455 0.121466 0.582899 Na\n0.001244 0.131939 0.950278 Ge\n0.501243 0.868061 0.049722 Ge\n0.501243 0.368061 0.450278 Ge\n0.001244 0.631939 0.549721 Ge\n0.057720 0.839388 0.458135 O\n0.122815 0.913602 0.031778 O\n0.557720 0.160612 0.541865 O\n0.568377 0.860450 0.208254 O\n0.622815 0.586397 0.531778 O\n0.122815 0.413602 0.468222 O\n0.068377 0.639549 0.708254 O\n0.622815 0.086397 0.968222 O\n0.057720 0.339388 0.041865 O\n0.557720 0.660612 0.958135 O\n0.568377 0.360450 0.291746 O\n0.068377 0.139550 0.791746 O\n",
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],
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{
"id": "jvasp-9374",
"created_at": "2022-09-04T14:38:31.853988Z",
"updated_at": "2022-09-04T14:38:31.854012Z",
"structure_string": "Zn4 Ge4 N8\n1.0\n5.251603 0.000000 0.000000\n0.000000 5.508312 0.000000\n0.000000 0.000000 6.488208\nZn Ge N\n4 4 8\ndirect\n0.999896 0.583902 0.875297 Zn\n0.499896 0.916097 0.375297 Zn\n0.499896 0.416098 0.124703 Zn\n0.999896 0.083902 0.624703 Zn\n0.000281 0.076803 0.125413 Ge\n0.500280 0.923196 0.874588 Ge\n0.500280 0.423196 0.625413 Ge\n0.000281 0.576803 0.374588 Ge\n0.391400 0.597402 0.860475 N\n0.891400 0.402598 0.139525 N\n0.891400 0.902598 0.360475 N\n0.391400 0.097402 0.639525 N\n0.359422 0.566818 0.389265 N\n0.359422 0.066818 0.110735 N\n0.859422 0.933181 0.889265 N\n0.859422 0.433181 0.610736 N\n",
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},
{
"id": "jvasp-48049",
"created_at": "2022-09-04T14:38:33.313745Z",
"updated_at": "2022-09-04T14:38:33.313775Z",
"structure_string": "Mn4 O4 F4\n1.0\n4.463382 0.000000 0.000000\n0.000000 5.119384 0.000000\n0.000000 0.000000 5.615439\nMn O F\n4 4 4\ndirect\n0.982723 0.278472 0.900596 Mn\n0.982723 0.778471 0.599404 Mn\n0.482723 0.221528 0.400596 Mn\n0.482723 0.721527 0.099404 Mn\n0.773315 0.098666 0.633308 O\n0.773315 0.598665 0.866692 O\n0.273315 0.901333 0.366692 O\n0.273315 0.401334 0.133308 O\n0.743963 0.542426 0.368810 F\n0.743963 0.042426 0.131190 F\n0.243963 0.457573 0.631190 F\n0.243963 0.957573 0.868811 F\n",
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],
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"formula_full": "Mn4 O4 F4",
"formula_reduced": "MnOF",
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{
"id": "jvasp-52196",
"created_at": "2022-09-04T14:38:33.799809Z",
"updated_at": "2022-09-04T14:38:33.799826Z",
"structure_string": "Li4 Ag4 F8\n1.0\n5.576410 0.000000 0.000000\n0.000000 5.280632 0.000000\n0.000000 0.000000 7.174152\nLi Ag F\n4 4 8\ndirect\n-0.001557 0.084281 0.628519 Li\n0.498443 0.415719 0.128519 Li\n-0.001557 0.584281 0.871480 Li\n0.498443 0.915719 0.371480 Li\n0.008092 0.062548 0.157946 Ag\n0.508092 0.437452 0.657946 Ag\n0.008092 0.562548 0.342054 Ag\n0.508092 0.937452 0.842054 Ag\n0.313552 0.029547 0.567280 F\n0.432402 0.071383 0.146877 F\n0.932402 0.428616 0.646877 F\n0.813552 0.470453 0.067280 F\n0.313552 0.529547 0.932719 F\n0.432402 0.571383 0.353122 F\n0.932402 0.928616 0.853122 F\n0.813552 0.970453 0.432720 F\n",
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"formula_full": "Li4 Ag4 F8",
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{
"id": "jvasp-33308",
"created_at": "2022-09-04T14:38:34.452366Z",
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"structure_string": "B4 H20 C4 N8\n1.0\n7.722402 0.000000 0.000000\n0.000000 6.382985 0.000000\n0.000000 0.000000 6.701021\nB H C N\n4 20 4 8\ndirect\n0.727833 0.127310 0.652195 B\n0.272166 0.872691 0.152195 B\n0.772166 0.627310 0.152195 B\n0.227833 0.372691 0.652195 B\n0.308914 0.369050 0.496605 H\n0.691085 0.630951 -0.003394 H\n0.191085 0.869050 -0.003394 H\n0.808914 0.130950 0.496605 H\n0.175445 0.198819 0.695809 H\n0.824554 0.801182 0.195809 H\n0.675445 0.301182 0.695809 H\n0.280733 0.461296 0.961036 H\n0.719267 0.538704 0.461037 H\n0.324554 0.698819 0.195809 H\n0.780733 0.038704 0.961036 H\n0.453943 0.361071 0.849629 H\n0.546057 0.638930 0.349629 H\n0.046057 0.861071 0.349629 H\n0.953943 0.138929 0.849629 H\n0.392235 0.605619 0.794360 H\n0.607765 0.394382 0.294360 H\n0.107765 0.105618 0.294360 H\n0.892234 0.894383 0.794360 H\n0.219267 0.961297 0.461037 H\n0.069982 0.527907 0.632102 C\n0.930018 0.472093 0.132102 C\n0.569981 0.972094 0.632102 C\n0.430018 0.027907 0.132102 C\n0.046796 0.356898 0.118593 N\n0.847831 0.043633 0.827669 N\n0.152169 0.956368 0.327669 N\n0.652169 0.543633 0.327669 N\n0.347831 0.456368 0.827669 N\n0.453204 0.856898 0.618593 N\n0.546796 0.143102 0.118593 N\n0.953204 0.643103 0.618593 N\n",
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"density_atomic": 0.10898965862992736,
"volume": 330.30656717842766,
"volume_molar": 5.525424004169131,
"formula_full": "B4 H20 C4 N8",
"formula_reduced": "BH5CN2",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 4.404054342592593,
"spacegroup": 33
},
{
"id": "jvasp-111549",
"created_at": "2022-09-04T14:38:41.706036Z",
"updated_at": "2022-09-04T14:38:41.706065Z",
"structure_string": "Mn4 Ru4 N8\n1.0\n5.213935 0.000000 0.000000\n0.000000 6.318894 0.000000\n0.000000 0.000000 5.154385\nMn Ru N\n4 4 8\ndirect\n0.619680 0.881290 0.996645 Mn\n0.380321 0.118710 0.496645 Mn\n0.880321 0.381290 0.496645 Mn\n0.119680 0.618709 0.996645 Mn\n0.565010 0.344930 0.994938 Ru\n0.434991 0.655070 0.494937 Ru\n0.934992 0.844929 0.494937 Ru\n0.065009 0.155070 0.994938 Ru\n0.583348 0.914877 0.350167 N\n0.416653 0.085122 0.850168 N\n0.916654 0.414877 0.850168 N\n0.083347 0.585122 0.350167 N\n0.552147 0.360159 0.380252 N\n0.447854 0.639840 0.880253 N\n0.947854 0.860159 0.880253 N\n0.052147 0.139840 0.380252 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mn",
"Ru",
"N"
],
"chemical_system": "Mn-N-Ru",
"density": 7.197704090666771,
"density_atomic": 0.09421855631619981,
"volume": 169.81792786448142,
"volume_molar": 6.391671657321458,
"formula_full": "Mn4 Ru4 N8",
"formula_reduced": "MnRuN2",
"formula_anonymous": "ABC2",
"energy_above_hull": 4.744243560344827,
"spacegroup": 33
}
]
}