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{
"id": "jvasp-62434",
"created_at": "2022-09-04T14:35:58.577582Z",
"updated_at": "2022-09-04T14:35:58.577607Z",
"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335809 4.335810 4.469804\n4.335809 -4.335810 4.469804\n4.335810 4.335809 -4.469804\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.985175 0.028024 0.650905 Na\n0.377119 0.334270 0.349095 Na\n0.971975 0.622880 0.957151 Na\n0.665729 0.014824 0.042849 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.749684 0.509564 0.267965 Si\n0.241600 0.481719 0.732035 Si\n0.518281 0.250316 0.759881 Si\n0.490435 0.758400 0.240119 Si\n0.000000 0.000000 0.000000 Cl\n0.410749 0.693816 0.982198 O\n0.571448 0.589250 0.283066 O\n0.690295 0.996920 0.389168 O\n0.698872 0.309704 0.306625 O\n0.003080 0.392247 0.693375 O\n0.990084 0.717170 0.433443 O\n0.283726 0.556641 0.566557 O\n0.282829 0.716273 0.272914 O\n0.443359 0.009916 0.727086 O\n0.306184 0.288382 0.716934 O\n0.711617 0.428551 0.017802 O\n0.607753 0.301127 0.610832 O\n",
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{
"id": "jvasp-98605",
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"structure_string": "Co5 Se4 Cl2 O12\n1.0\n6.255864 -0.067270 1.942198\n0.298821 6.925413 3.075672\n0.131072 -0.081947 7.763445\nCo Se Cl O\n5 4 2 12\ndirect\n0.117604 0.697251 0.429543 Co\n0.882395 0.302748 0.570457 Co\n0.000000 0.000000 0.000000 Co\n0.676405 0.123164 0.349579 Co\n0.323594 0.876835 0.650421 Co\n0.656264 0.684407 0.315959 Se\n0.343734 0.315591 0.684041 Se\n0.783988 0.830211 0.786282 Se\n0.216011 0.169788 0.213718 Se\n0.189127 0.671415 0.007233 Cl\n0.810872 0.328584 0.992767 Cl\n0.417156 0.693521 0.492849 O\n0.734836 0.923230 0.217271 O\n0.172757 0.950158 0.203221 O\n0.359203 0.106491 0.384259 O\n0.163783 0.413595 0.540194 O\n0.582843 0.306478 0.507151 O\n0.836216 0.586404 0.459806 O\n0.958630 0.196206 0.364077 O\n0.827242 0.049841 0.796779 O\n0.041369 0.803793 0.635923 O\n0.265163 0.076769 0.782729 O\n0.640796 0.893508 0.615741 O\n",
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"density_atomic": 0.06840310310169949,
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"formula_full": "Co5 Se4 Cl2 O12",
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{
"id": "jvasp-52816",
"created_at": "2022-09-04T14:35:58.539410Z",
"updated_at": "2022-09-04T14:35:58.539435Z",
"structure_string": "Nd3 Al3 Si3 N2 O12\n1.0\n8.123489 0.000000 0.000000\n-4.061744 6.832431 -0.072114\n0.000000 -0.037275 4.922671\nNd Al Si N O\n3 3 3 2 12\ndirect\n0.988293 0.408704 0.005463 Nd\n0.579590 0.591297 0.994537 Nd\n0.416388 0.000000 0.000000 Nd\n0.013429 0.777748 0.525401 Al\n0.002408 0.000000 0.000000 Al\n0.235682 0.222253 0.474599 Al\n0.333809 0.662478 0.541512 Si\n0.671332 0.337523 0.458488 Si\n0.738879 0.000000 0.500000 Si\n0.540443 0.839615 0.685207 N\n0.700828 0.160385 0.314794 N\n0.658222 0.335915 0.791930 O\n0.870476 0.764892 0.803736 O\n0.787728 0.878227 0.264688 O\n0.473317 0.316984 0.321702 O\n0.208451 0.066690 0.748582 O\n0.141761 0.933310 0.251418 O\n0.322307 0.664086 0.208070 O\n0.105584 0.235108 0.196264 O\n0.156334 0.683017 0.678298 O\n0.846397 0.547546 0.336319 O\n0.298850 0.452454 0.663682 O\n0.909501 0.121774 0.735313 O\n",
"nsites": 23,
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"elements": [
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"density_atomic": 0.08418677716434818,
"volume": 273.2020487623578,
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"formula_full": "Nd3 Al3 Si3 N2 O12",
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{
"id": "jvasp-42920",
"created_at": "2022-09-04T14:36:05.807197Z",
"updated_at": "2022-09-04T14:36:05.807224Z",
"structure_string": "Li3 Fe4 B4 O12\n1.0\n-5.207540 0.008542 0.054497\n2.592297 4.489021 -0.127999\n0.040368 -0.029243 -9.807383\nLi Fe B O\n3 4 4 12\ndirect\n0.009017 0.343818 0.354166 Li\n0.986050 0.346560 0.827134 Li\n0.994021 0.657288 0.105518 Li\n0.338943 0.313105 0.622373 Fe\n0.322509 0.005943 0.859503 Fe\n0.664824 0.988758 0.122909 Fe\n0.675780 0.677383 0.370183 Fe\n0.669996 0.678166 0.876635 B\n0.673791 0.985650 0.621313 B\n0.328779 0.001151 0.366416 B\n0.325829 0.322159 0.121600 B\n0.596027 0.576407 0.150143 O\n0.601641 0.022701 0.339245 O\n0.925819 0.660893 0.886658 O\n0.071564 0.735519 0.351466 O\n0.941328 0.240719 0.633805 O\n0.649736 0.724147 0.575902 O\n0.417800 0.988521 0.658851 O\n0.401732 0.429977 0.841568 O\n0.676937 0.944342 0.905393 O\n0.325348 0.065019 0.084680 O\n0.067178 0.330089 0.135384 O\n0.324086 0.257204 0.402437 O\n",
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"elements": [
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"density_atomic": 0.10022336144448121,
"volume": 229.48741359808474,
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"formula_full": "Li3 Fe4 B4 O12",
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{
"id": "jvasp-57848",
"created_at": "2022-09-04T14:36:50.030401Z",
"updated_at": "2022-09-04T14:36:50.030418Z",
"structure_string": "Ba6 Ru3 Cl2 O12\n1.0\n2.931285 -5.077134 -0.000000\n2.931285 5.077134 0.000000\n0.000000 0.000000 15.027743\nBa Ru Cl O\n6 3 2 12\ndirect\n0.666666 0.333332 0.637080 Ba\n0.333332 0.666666 0.362920 Ba\n0.333332 0.666666 0.785374 Ba\n0.666666 0.333332 0.920936 Ba\n0.333332 0.666666 0.079064 Ba\n0.666666 0.333332 0.214626 Ba\n0.000000 0.000000 0.172863 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.827137 Ru\n0.333332 0.666666 0.576480 Cl\n0.666666 0.333332 0.423520 Cl\n0.159512 0.319024 0.238456 O\n0.159511 0.840487 0.238456 O\n0.844263 0.155735 0.081592 O\n0.840487 0.159511 0.761544 O\n0.155735 0.844263 0.918408 O\n0.840487 0.680975 0.761544 O\n0.155735 0.311471 0.918408 O\n0.844263 0.688527 0.081592 O\n0.688527 0.844263 0.918408 O\n0.680975 0.840487 0.238456 O\n0.311471 0.155735 0.081592 O\n0.319024 0.159512 0.761544 O\n",
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"volume": 447.3015739942397,
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"formula_full": "Ba6 Ru3 Cl2 O12",
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{
"id": "jvasp-51005",
"created_at": "2022-09-04T14:36:43.677600Z",
"updated_at": "2022-09-04T14:36:43.677617Z",
"structure_string": "V6 H4 O13\n1.0\n6.023185 2.005546 -1.131810\n-6.023185 2.005546 1.131810\n-0.048441 0.000000 9.952182\nV H O\n6 4 13\ndirect\n0.643284 0.356718 0.997491 V\n0.356718 0.643284 0.002509 V\n0.593382 0.406620 0.630248 V\n0.406620 0.593382 0.369752 V\n0.289864 0.710137 0.627655 V\n0.710138 0.289864 0.372345 V\n0.811792 0.188209 0.877721 H\n0.188210 0.811792 0.122279 H\n0.091867 0.908135 0.496960 H\n0.908135 0.091867 0.503040 H\n0.685620 0.314382 0.195937 O\n0.314382 0.685620 0.804063 O\n0.379836 0.620166 0.193433 O\n0.620166 0.379836 0.806567 O\n0.500001 0.500001 0.000000 O\n0.179968 0.820034 0.021641 O\n0.753593 0.246409 0.594562 O\n0.888221 0.111781 0.401904 O\n0.111781 0.888221 0.598095 O\n0.433499 0.566503 0.585167 O\n0.820034 0.179968 0.978358 O\n0.246409 0.753593 0.405437 O\n0.566503 0.433499 0.414833 O\n",
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{
"id": "jvasp-101844",
"created_at": "2022-09-04T14:36:41.933007Z",
"updated_at": "2022-09-04T14:36:41.933024Z",
"structure_string": "H9 C12 N1 O1\n1.0\n3.615410 -0.094677 -0.748843\n-2.079118 5.929925 -0.516636\n-0.174452 0.024886 9.428193\nH C N O\n9 12 1 1\ndirect\n0.639940 0.063541 0.098289 H\n0.524555 0.406627 0.510596 H\n0.130457 0.689784 0.979954 H\n0.146438 0.607999 0.442408 H\n0.898060 0.957812 0.887891 H\n0.676587 0.416541 0.203635 H\n0.457430 0.759340 0.646825 H\n0.100396 0.253323 0.335683 H\n0.959193 0.601944 0.749209 H\n0.847381 0.417244 0.728863 C\n0.014801 0.069833 0.309480 C\n0.596585 0.302942 0.591766 C\n0.752553 0.963417 0.174087 C\n0.954692 0.292109 0.835893 C\n0.165575 0.947651 0.411661 C\n0.037844 0.711234 0.368693 C\n0.626212 0.726360 0.135107 C\n0.813239 0.054659 0.804040 C\n0.562355 0.944376 0.666877 C\n0.772898 0.600195 0.232893 C\n0.442442 0.064687 0.556618 C\n0.365270 0.632874 0.992769 N\n0.189431 0.387018 0.977677 O\n",
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{
"id": "jvasp-50084",
"created_at": "2022-09-04T14:37:04.672370Z",
"updated_at": "2022-09-04T14:37:04.672397Z",
"structure_string": "Cd4 B6 O13\n1.0\n-3.929996 3.929996 3.929996\n3.929996 -3.929996 3.929996\n3.929996 3.929996 -3.929996\nCd B O\n4 6 13\ndirect\n0.683224 0.000000 0.000000 Cd\n0.316777 0.316777 0.316777 Cd\n0.000000 0.683224 0.000000 Cd\n0.000000 0.000000 0.683224 Cd\n0.750001 0.500000 0.250000 B\n0.750001 0.250000 0.500000 B\n0.500000 0.250000 0.750001 B\n0.500000 0.750001 0.250000 B\n0.250000 0.750001 0.500000 B\n0.250000 0.500000 0.750001 B\n0.291750 0.584788 0.584788 O\n0.293038 0.708251 0.293038 O\n0.293038 0.293038 0.708251 O\n0.584788 0.584788 0.291750 O\n0.584788 0.291750 0.584788 O\n0.706963 0.415213 0.000000 O\n0.415213 0.706963 0.000000 O\n0.000000 0.000000 0.000000 O\n0.708251 0.293038 0.293038 O\n0.000000 0.706963 0.415213 O\n0.706963 0.000000 0.415213 O\n0.415213 0.000000 0.706963 O\n0.000000 0.415213 0.706963 O\n",
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{
"id": "jvasp-119161",
"created_at": "2022-09-04T14:38:35.955969Z",
"updated_at": "2022-09-04T14:38:35.955997Z",
"structure_string": "Na6 Cd7 S10\n1.0\n12.796324 0.013427 4.089141\n12.112430 4.127361 4.089141\n0.013402 0.002228 10.426370\nNa Cd S\n6 7 10\ndirect\n0.707389 0.707390 0.378045 Na\n0.300507 0.300508 0.583186 Na\n0.119687 0.119688 0.249302 Na\n0.892649 0.892650 0.759240 Na\n0.989534 0.989535 0.184374 Na\n0.002843 0.002843 0.818470 Na\n0.350398 0.350398 0.047293 Cd\n0.751019 0.751021 0.900616 Cd\n0.159851 0.159852 0.711904 Cd\n0.608654 0.608655 0.030792 Cd\n0.445629 0.445630 0.476361 Cd\n0.563071 0.563072 0.520892 Cd\n0.846085 0.846087 0.298199 Cd\n0.909766 0.909767 0.050507 S\n0.535751 0.535752 0.290759 S\n0.471675 0.471676 0.693953 S\n0.886959 0.886960 0.486807 S\n0.122572 0.122573 0.510092 S\n0.683676 0.683677 0.126940 S\n0.314476 0.314477 0.848729 S\n0.287866 0.287866 0.303330 S\n0.720098 0.720100 0.682136 S\n0.081029 0.081030 0.931075 S\n",
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],
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"volume": 548.7418751802988,
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"formula_full": "Na6 Cd7 S10",
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{
"id": "jvasp-49154",
"created_at": "2022-09-04T14:38:31.292972Z",
"updated_at": "2022-09-04T14:38:31.292999Z",
"structure_string": "Ba3 Nb1 Ga3 Si2 O14\n1.0\n4.302892 -7.452827 0.000000\n4.302892 7.452827 -0.000000\n0.000000 -0.000000 5.261464\nBa Nb Ga Si O\n3 1 3 2 14\ndirect\n0.568625 0.568625 0.000000 Ba\n-0.000000 0.431375 0.000000 Ba\n0.431375 -0.000000 0.000000 Ba\n0.000000 0.000000 0.000000 Nb\n0.256300 0.256300 0.500000 Ga\n-0.000000 0.743700 0.500000 Ga\n0.743700 -0.000000 0.500000 Ga\n0.666667 0.333333 0.520678 Si\n0.333333 0.666667 0.479321 Si\n0.474744 0.298964 0.648099 O\n0.666667 0.333333 0.214568 O\n0.333333 0.666667 0.785431 O\n0.175781 0.701036 0.351900 O\n0.525255 0.824219 0.351900 O\n0.298964 0.474744 0.351900 O\n0.111484 0.892686 0.773096 O\n0.892686 0.111484 0.226903 O\n0.888516 0.781202 0.226903 O\n0.701036 0.175781 0.648099 O\n0.781202 0.888516 0.773096 O\n0.107314 0.218798 0.773096 O\n0.218798 0.107314 0.226903 O\n0.824219 0.525255 0.648099 O\n",
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"elements": [
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"formula_full": "Ba3 Nb1 Ga3 Si2 O14",
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{
"id": "jvasp-112602",
"created_at": "2022-09-04T14:38:42.562015Z",
"updated_at": "2022-09-04T14:38:42.562043Z",
"structure_string": "Ca3 Ga3 Ge3 O14\n1.0\n8.165438 -0.000000 0.000000\n-4.082719 7.071477 0.000000\n-0.000000 -0.000000 5.034037\nCa Ga Ge O\n3 3 3 14\ndirect\n0.579290 0.000000 -0.000000 Ca\n0.000000 0.579290 -0.000000 Ca\n0.420711 0.420711 -0.000000 Ca\n0.240860 0.000000 0.500000 Ga\n0.000000 0.240861 0.500000 Ga\n0.759140 0.759140 0.500000 Ga\n0.333333 0.666667 0.542682 Ge\n0.666667 0.333333 0.457319 Ge\n0.000000 0.000000 0.000000 Ge\n0.860363 0.075345 0.769566 O\n0.924655 0.785018 0.769566 O\n0.075345 0.860363 0.230435 O\n0.214983 0.139638 0.769566 O\n0.785018 0.924655 0.230435 O\n0.139638 0.214983 0.230435 O\n0.145714 0.463540 0.700403 O\n0.317827 0.854286 0.700403 O\n0.682173 0.536460 0.299598 O\n0.333333 0.666667 0.197111 O\n0.854286 0.317827 0.299598 O\n0.463540 0.145714 0.299598 O\n0.536460 0.682173 0.700403 O\n0.666667 0.333333 0.802889 O\n",
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"elements": [
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],
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"volume_molar": 7.610778600320728,
"formula_full": "Ca3 Ga3 Ge3 O14",
"formula_reduced": "Ca3Ga3Ge3O14",
"formula_anonymous": "A3B3C3D14",
"energy_above_hull": 1.7572297863043478,
"spacegroup": 150
},
{
"id": "jvasp-59094",
"created_at": "2022-09-04T14:38:36.373626Z",
"updated_at": "2022-09-04T14:38:36.373652Z",
"structure_string": "Na10 Ca1 Sn12\n1.0\n9.166576 -0.000000 -3.240874\n-4.583288 7.938488 -3.240874\n0.000000 0.000000 9.722621\nNa Ca Sn\n10 1 12\ndirect\n0.500000 0.250000 0.750000 Na\n-0.000000 -0.000000 0.384795 Na\n-0.000000 0.384795 0.000000 Na\n0.384795 0.000000 0.000000 Na\n0.615205 0.615205 0.615206 Na\n0.500000 0.750000 0.250001 Na\n0.250000 0.750000 0.500000 Na\n0.750000 0.250000 0.500000 Na\n0.250000 0.500000 0.750000 Na\n0.750000 0.500000 0.250001 Na\n0.000000 0.000000 0.000000 Ca\n0.810701 0.627140 0.000001 Sn\n-0.000000 0.810701 0.627140 Sn\n0.816441 0.189300 0.189300 Sn\n0.189300 0.816441 0.189300 Sn\n0.810701 -0.000000 0.627140 Sn\n0.189300 0.189300 0.816440 Sn\n-0.000000 0.627140 0.810701 Sn\n0.183560 0.372860 0.372860 Sn\n0.372860 0.183560 0.372860 Sn\n0.627140 0.810701 0.000001 Sn\n0.627140 -0.000000 0.810701 Sn\n0.372860 0.372860 0.183560 Sn\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Na",
"Ca",
"Sn"
],
"chemical_system": "Ca-Na-Sn",
"density": 3.977052040285352,
"density_atomic": 0.03250869553987026,
"volume": 707.5030116724208,
"volume_molar": 18.52470749745757,
"formula_full": "Na10 Ca1 Sn12",
"formula_reduced": "Na10CaSn12",
"formula_anonymous": "AB10C12",
"energy_above_hull": 0.0,
"spacegroup": 217
}
]
}