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{
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"results": [
{
"id": "jvasp-96932",
"created_at": "2022-09-04T14:35:53.969376Z",
"updated_at": "2022-09-04T14:35:53.969401Z",
"structure_string": "Rb2 Th4 P6 O24\n1.0\n6.469550 0.000000 -2.517021\n-0.629910 7.961376 -1.619068\n0.003553 0.009205 9.582049\nRb Th P O\n2 4 6 24\ndirect\n0.597460 0.250000 0.000000 Rb\n0.402540 0.750000 -0.000000 Rb\n0.247148 0.533543 0.308498 Th\n0.061349 0.033543 0.308498 Th\n0.938650 0.966458 0.691502 Th\n0.752851 0.466458 0.691502 Th\n0.099300 0.250000 -0.000000 P\n0.398732 0.818507 0.618890 P\n0.601267 0.181494 0.381110 P\n0.220157 0.318507 0.618890 P\n0.779843 0.681494 0.381110 P\n0.900701 0.750000 0.000000 P\n0.400267 0.067395 0.306926 O\n0.044576 0.245192 0.143813 O\n0.174414 0.331205 0.448882 O\n0.740863 0.153685 0.287677 O\n0.274468 0.831205 0.448882 O\n0.449892 0.629480 0.593981 O\n0.855911 0.870521 0.406019 O\n0.599733 0.932606 0.693074 O\n0.245073 0.411466 0.052213 O\n0.754927 0.588536 0.947787 O\n0.546814 0.653685 0.287677 O\n0.099237 0.745192 0.143813 O\n0.807140 0.911466 0.052213 O\n0.550108 0.370521 0.406019 O\n0.955424 0.754809 0.856187 O\n0.900763 0.254809 0.856187 O\n0.906659 0.567395 0.306926 O\n0.259137 0.846316 0.712323 O\n0.144089 0.129480 0.593981 O\n0.093340 0.432606 0.693074 O\n0.192859 0.088535 0.947787 O\n0.453186 0.346316 0.712323 O\n0.725531 0.168796 0.551118 O\n0.825586 0.668796 0.551118 O\n",
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{
"id": "jvasp-88681",
"created_at": "2022-09-04T14:36:08.113246Z",
"updated_at": "2022-09-04T14:36:08.113283Z",
"structure_string": "Sr4 Al8 Si4 N8 O12\n1.0\n4.963386 0.000000 0.000000\n0.000000 8.126617 0.000000\n0.000000 0.000000 11.388207\nSr Al Si N O\n4 8 4 8 12\ndirect\n0.516029 0.043478 0.164768 Sr\n0.016029 0.456522 0.835232 Sr\n0.983972 0.956522 0.664768 Sr\n0.483972 0.543478 0.335232 Sr\n0.016113 0.028611 0.957462 Al\n0.516114 0.471389 0.042538 Al\n0.005676 0.337253 0.162409 Al\n0.483887 0.971390 0.457462 Al\n0.983888 0.528611 0.542538 Al\n0.994325 0.837253 0.337591 Al\n0.494325 0.662747 0.662409 Al\n0.505676 0.162747 0.837591 Al\n0.998389 0.702326 0.074558 Si\n0.501612 0.297675 0.574558 Si\n0.498388 0.797674 0.925442 Si\n0.001612 0.202326 0.425442 Si\n0.171260 0.520080 0.096325 N\n0.671261 0.979920 0.903675 N\n0.787063 0.344404 0.491051 N\n0.828741 0.020080 0.403675 N\n0.212938 0.844404 0.008949 N\n0.328740 0.479920 0.596325 N\n0.287063 0.155596 0.508950 N\n0.712938 0.655596 0.991051 N\n0.452096 0.846639 0.583719 O\n0.652755 0.368593 0.168386 O\n0.152755 0.131407 0.831614 O\n0.347246 0.868593 0.331614 O\n0.131906 0.292210 0.305103 O\n0.868095 0.792210 0.194897 O\n0.047904 0.153361 0.083719 O\n0.547904 0.346639 0.916281 O\n0.368095 0.707791 0.805103 O\n0.952097 0.653362 0.416282 O\n0.847246 0.631407 0.668386 O\n0.631906 0.207790 0.694897 O\n",
"nsites": 36,
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"elements": [
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"Al",
"Si",
"N",
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],
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"density": 3.5525157265824956,
"density_atomic": 0.0783717066957896,
"volume": 459.3494453264732,
"volume_molar": 7.6840750493998495,
"formula_full": "Sr4 Al8 Si4 N8 O12",
"formula_reduced": "SrAl2SiN2O3",
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"spacegroup": 19
},
{
"id": "jvasp-97429",
"created_at": "2022-09-04T14:35:48.395837Z",
"updated_at": "2022-09-04T14:35:48.395868Z",
"structure_string": "Cd4 P8 O24\n1.0\n7.478228 0.000000 0.000000\n0.000000 7.396209 0.000000\n0.000000 0.000000 8.512433\nCd P O\n4 8 24\ndirect\n0.856915 0.977724 0.796364 Cd\n0.356915 0.022276 0.703635 Cd\n0.643085 0.477724 0.203635 Cd\n0.143085 0.522276 0.296365 Cd\n0.163587 0.654409 0.906606 P\n0.663588 0.345591 0.593394 P\n0.440230 0.881350 0.336988 P\n0.336413 0.154409 0.093394 P\n0.059770 0.381350 0.663012 P\n0.559770 0.618650 0.836988 P\n0.940230 0.118650 0.163012 P\n0.836413 0.845591 0.406606 P\n0.396920 0.168387 0.927842 O\n0.364270 0.578553 0.903032 O\n0.922494 0.316903 0.203004 O\n0.077506 0.183097 0.703004 O\n0.864271 0.421447 0.596968 O\n0.853027 0.676654 0.308606 O\n0.603080 0.331613 0.427842 O\n0.442340 0.988871 0.173102 O\n0.646974 0.176654 0.691393 O\n0.577506 0.816904 0.796996 O\n0.810025 0.037981 0.048997 O\n0.557660 0.511129 0.673101 O\n0.689975 0.537981 0.951003 O\n0.057660 0.488871 0.826898 O\n0.942340 0.011129 0.326898 O\n0.135730 0.078553 0.096968 O\n0.103080 0.668387 0.072158 O\n0.146974 0.823346 0.808606 O\n0.189975 0.462019 0.548997 O\n0.353027 0.323346 0.191393 O\n0.310025 0.962019 0.451003 O\n0.896920 0.831613 0.572158 O\n0.422494 0.683097 0.296996 O\n0.635730 0.921447 0.403032 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 3.814009663783454,
"density_atomic": 0.07646116612589417,
"volume": 470.8272424295177,
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"formula_full": "Cd4 P8 O24",
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"formula_anonymous": "AB2C6",
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"spacegroup": 19
},
{
"id": "jvasp-89055",
"created_at": "2022-09-04T14:35:48.278937Z",
"updated_at": "2022-09-04T14:35:48.278961Z",
"structure_string": "Ti4 Mn1 P6 O24\n1.0\n7.432775 -0.038996 4.284187\n2.457151 7.014989 4.284189\n-0.055287 -0.038999 8.578890\nTi Mn P O\n4 1 6 24\ndirect\n0.867484 0.867484 0.867484 Ti\n0.354018 0.354017 0.354018 Ti\n0.132516 0.132516 0.132516 Ti\n0.645983 0.645982 0.645983 Ti\n0.500000 0.500000 0.500000 Mn\n0.956036 0.253119 0.530746 P\n0.043964 0.746880 0.469254 P\n0.469254 0.043964 0.746880 P\n0.530746 0.956035 0.253120 P\n0.253119 0.530746 0.956036 P\n0.746881 0.469254 0.043965 P\n0.444333 0.237635 0.582586 O\n0.117192 0.317464 0.488953 O\n0.417414 0.555666 0.762365 O\n0.555667 0.762365 0.417414 O\n0.762365 0.417413 0.555667 O\n0.582586 0.444333 0.237635 O\n0.912472 0.281220 0.053829 O\n0.634960 0.006021 0.796486 O\n0.281220 0.053828 0.912472 O\n0.053828 0.912472 0.281220 O\n0.087528 0.718780 0.946172 O\n0.718780 0.946171 0.087529 O\n0.946172 0.087528 0.718780 O\n0.682536 0.511047 0.882808 O\n0.796486 0.634959 0.006022 O\n0.511047 0.882808 0.682536 O\n0.317464 0.488953 0.117192 O\n0.488953 0.117192 0.317464 O\n0.993979 0.203514 0.365041 O\n0.365041 0.993978 0.203515 O\n0.203514 0.365040 0.993979 O\n0.006021 0.796485 0.634960 O\n0.882808 0.682535 0.511047 O\n0.237635 0.582586 0.444334 O\n",
"nsites": 35,
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"elements": [
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"P",
"O"
],
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"density": 3.0077333041550376,
"density_atomic": 0.07766824196182097,
"volume": 450.6346367052417,
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"formula_full": "Ti4 Mn1 P6 O24",
"formula_reduced": "Ti4Mn(PO4)6",
"formula_anonymous": "AB4C6D24",
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},
{
"id": "jvasp-97864",
"created_at": "2022-09-04T14:35:57.806301Z",
"updated_at": "2022-09-04T14:35:57.806320Z",
"structure_string": "Ca1 Zr4 P6 O24\n1.0\n7.735302 -0.016000 4.862760\n2.678874 7.256638 4.862760\n-0.023013 -0.016000 9.136784\nCa Zr P O\n1 4 6 24\ndirect\n0.500000 0.500000 0.500000 Ca\n0.351958 0.351958 0.351958 Zr\n0.861311 0.861311 0.861311 Zr\n0.648041 0.648042 0.648042 Zr\n0.138689 0.138689 0.138689 Zr\n0.528569 0.954373 0.257773 P\n0.742227 0.471430 0.045627 P\n0.954373 0.257773 0.528570 P\n0.045627 0.742228 0.471430 P\n0.471430 0.045627 0.742227 P\n0.257772 0.528570 0.954373 P\n0.958641 0.076950 0.692609 O\n0.982015 0.241630 0.356344 O\n0.591627 0.422621 0.237584 O\n0.017985 0.758371 0.643655 O\n0.894266 0.684194 0.509386 O\n0.356344 0.982015 0.241630 O\n0.758370 0.643656 0.017985 O\n0.762416 0.408373 0.577379 O\n0.643656 0.017985 0.758370 O\n0.684194 0.509386 0.894266 O\n0.237584 0.591627 0.422621 O\n0.490614 0.105733 0.315806 O\n0.509386 0.894267 0.684194 O\n0.923049 0.307391 0.041359 O\n0.241630 0.356345 0.982015 O\n0.315806 0.490614 0.105733 O\n0.076950 0.692609 0.958640 O\n0.041359 0.923050 0.307391 O\n0.692608 0.958641 0.076951 O\n0.408373 0.577379 0.762416 O\n0.422621 0.237584 0.591627 O\n0.105733 0.315806 0.490614 O\n0.307391 0.041359 0.923049 O\n0.577378 0.762416 0.408373 O\n",
"nsites": 35,
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"elements": [
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],
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"density_atomic": 0.06803151289688099,
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"formula_full": "Ca1 Zr4 P6 O24",
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},
{
"id": "jvasp-60915",
"created_at": "2022-09-04T14:35:57.492777Z",
"updated_at": "2022-09-04T14:35:57.492793Z",
"structure_string": "Ca4 Mg1 B4 H6 C2 O18\n1.0\n4.304910 8.728761 -0.016549\n-4.304910 8.728761 -0.016549\n0.000000 0.899591 4.396837\nCa Mg B H C O\n4 1 4 6 2 18\ndirect\n0.075858 0.610900 0.145538 Ca\n0.389100 0.924142 0.854462 Ca\n0.924142 0.389100 0.854462 Ca\n0.610900 0.075858 0.145538 Ca\n0.000000 0.000000 0.000000 Mg\n0.228260 0.771740 0.500000 B\n0.771740 0.228260 0.500000 B\n0.901144 0.901144 0.614286 B\n0.098856 0.098856 0.385714 B\n0.218387 0.218387 0.318633 H\n0.781613 0.781613 0.681367 H\n0.593853 0.389748 0.211220 H\n0.610252 0.406147 0.788781 H\n0.406147 0.610252 0.788781 H\n0.389748 0.593853 0.211220 H\n0.309545 0.309545 0.746030 C\n0.690455 0.690455 0.253971 C\n0.179788 0.179788 0.186611 O\n0.820212 0.820212 0.813390 O\n0.418795 0.154909 0.649318 O\n0.845091 0.581204 0.350682 O\n0.581204 0.845091 0.350682 O\n0.154909 0.418795 0.649318 O\n0.628315 0.280548 0.326627 O\n0.719452 0.371685 0.673373 O\n0.897827 0.897827 0.303974 O\n0.280548 0.628315 0.326627 O\n0.805816 0.080806 0.718310 O\n0.919194 0.194183 0.281690 O\n0.194183 0.919194 0.281690 O\n0.080806 0.805816 0.718310 O\n0.102173 0.102173 0.696026 O\n0.647933 0.647933 0.048305 O\n0.371685 0.719452 0.673373 O\n0.352067 0.352067 0.951695 O\n",
"nsites": 35,
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"elements": [
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],
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"volume_molar": 5.687721590658524,
"formula_full": "Ca4 Mg1 B4 H6 C2 O18",
"formula_reduced": "Ca4MgB4H6(CO9)2",
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"spacegroup": 12
},
{
"id": "jvasp-97660",
"created_at": "2022-09-04T14:35:51.074235Z",
"updated_at": "2022-09-04T14:35:51.074257Z",
"structure_string": "Ba14 Na14 Ca1 N6\n1.0\n10.763340 -0.000000 6.214217\n3.587780 10.147774 6.214217\n0.000000 0.000000 12.428434\nBa Na Ca N\n14 14 1 6\ndirect\n0.290573 0.709427 0.709428 Ba\n0.709428 0.709427 0.290573 Ba\n0.290573 0.709427 0.290573 Ba\n0.709428 0.290572 0.709428 Ba\n0.709428 0.290572 0.290573 Ba\n0.108385 0.108385 0.108385 Ba\n0.891615 0.891615 0.325155 Ba\n0.325155 0.891615 0.891615 Ba\n0.891615 0.325155 0.891615 Ba\n0.674845 0.108385 0.108385 Ba\n0.108385 0.674845 0.108385 Ba\n0.108385 0.108385 0.674845 Ba\n0.891615 0.891615 0.891615 Ba\n0.290573 0.290572 0.709427 Ba\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.670205 0.670204 0.670205 Na\n0.329795 0.329795 0.010614 Na\n0.500000 0.000000 0.000000 Na\n0.010614 0.329795 0.329795 Na\n0.670205 0.989386 0.670205 Na\n0.329795 0.010614 0.329795 Na\n0.670205 0.670204 0.989386 Na\n0.329795 0.329795 0.329795 Na\n0.000000 0.000000 0.500000 Na\n0.989386 0.670204 0.670205 Na\n0.000000 0.000000 0.000000 Ca\n0.146036 0.853964 0.853964 N\n0.146036 0.146036 0.853964 N\n0.853964 0.853964 0.146036 N\n0.146036 0.853964 0.146036 N\n0.853964 0.146036 0.853964 N\n0.853964 0.146036 0.146036 N\n",
"nsites": 35,
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"elements": [
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],
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"density_atomic": 0.02578302015730885,
"volume": 1357.4825519452718,
"volume_molar": 23.357002877309824,
"formula_full": "Ba14 Na14 Ca1 N6",
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{
"id": "jvasp-32013",
"created_at": "2022-09-04T14:38:08.998100Z",
"updated_at": "2022-09-04T14:38:08.998125Z",
"structure_string": "Ni1 H16 C4 S4 N8 Cl2\n1.0\n-4.801061 4.801061 4.363707\n4.801061 -4.801061 4.363707\n4.801061 4.801061 -4.363707\nNi H C S N Cl\n1 16 4 4 8 2\ndirect\n-0.000161 -0.000161 -0.000000 Ni\n0.936261 0.943789 0.330968 H\n0.612819 0.605292 0.669031 H\n0.943789 0.612819 0.007527 H\n0.605292 0.936261 0.992473 H\n0.036031 0.028619 0.585608 H\n0.443012 0.450423 0.414391 H\n0.028619 0.443012 0.992588 H\n0.450423 0.036031 0.007412 H\n0.404751 0.616766 0.222088 H\n0.182662 0.404750 0.787984 H\n0.616766 0.394678 0.212016 H\n0.551911 0.198147 0.663595 H\n0.534552 0.888316 0.336405 H\n0.198147 0.534552 0.646236 H\n0.888316 0.551911 0.353764 H\n0.394678 0.182662 0.777912 H\n0.247353 0.074273 0.478127 C\n0.596146 0.769225 0.521873 C\n0.769225 0.247354 0.173080 C\n0.074273 0.596145 0.826920 C\n0.008318 0.284350 0.228953 S\n0.055396 0.779364 0.771046 S\n0.779364 0.008318 0.723968 S\n0.284350 0.055396 0.276032 S\n0.757482 0.410494 0.251453 N\n0.159041 0.506028 0.748547 N\n0.506029 0.757482 0.346986 N\n0.410494 0.159041 0.653013 N\n0.594800 0.060223 0.051442 N\n0.008780 0.543358 0.948558 N\n0.543358 0.594800 0.534578 N\n0.060222 0.008780 0.465422 N\n0.722544 0.722544 0.000000 Cl\n0.288557 0.288557 0.000000 Cl\n",
"nsites": 35,
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"elements": [
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],
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"volume_molar": 6.922658045534583,
"formula_full": "Ni1 H16 C4 S4 N8 Cl2",
"formula_reduced": "NiH16C4S4(N4Cl)2",
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},
{
"id": "jvasp-29442",
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