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{
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"results": [
{
"id": "jvasp-31680",
"created_at": "2022-09-04T14:37:17.284879Z",
"updated_at": "2022-09-04T14:37:17.284903Z",
"structure_string": "Tb12 Si4 Br12\n1.0\n9.433429 -0.000000 -3.335220\n-4.716714 8.169589 -3.335220\n-0.000000 -0.000000 10.005662\nTb Si Br\n12 4 12\ndirect\n0.478402 0.489201 0.239201 Tb\n0.239201 0.478401 0.489201 Tb\n0.489201 0.239201 0.478401 Tb\n0.239201 0.260799 0.750000 Tb\n0.750000 0.239201 0.260799 Tb\n0.750000 0.010799 0.489201 Tb\n0.260799 0.010799 0.021599 Tb\n0.260799 0.750000 0.239201 Tb\n0.010799 0.489201 0.750000 Tb\n0.010799 0.021599 0.260799 Tb\n0.021599 0.260799 0.010799 Tb\n0.489202 0.750000 0.010799 Tb\n0.500000 0.000000 0.250000 Si\n0.250000 0.250000 0.250000 Si\n0.250000 0.500000 0.000000 Si\n0.000000 0.250000 0.500000 Si\n0.507237 0.757236 0.514471 Br\n0.742764 0.250000 0.757236 Br\n0.757237 0.742764 0.250000 Br\n0.514472 0.507236 0.757236 Br\n0.985529 0.742764 0.992764 Br\n0.742764 0.992764 0.985529 Br\n0.757237 0.514471 0.507236 Br\n0.507236 0.250000 0.992764 Br\n0.992764 0.507236 0.250000 Br\n0.250000 0.757236 0.742764 Br\n0.250001 0.992764 0.507236 Br\n0.992764 0.985529 0.742764 Br\n",
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{
"id": "jvasp-50679",
"created_at": "2022-09-04T14:37:17.276256Z",
"updated_at": "2022-09-04T14:37:17.276281Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n0.000000 5.626001 -0.060698\n5.714015 0.000000 0.000000\n0.000000 -3.334342 -10.067080\nLi Cu P O\n4 4 4 16\ndirect\n0.304999 0.338829 0.077010 Li\n0.695001 0.838829 0.422990 Li\n0.305000 0.161172 0.577010 Li\n0.695001 0.661172 0.922990 Li\n0.746484 0.401323 0.357970 Cu\n0.253516 0.901323 0.142030 Cu\n0.746484 0.098678 0.857970 Cu\n0.253516 0.598678 0.642030 Cu\n0.181671 0.684470 0.393793 P\n0.818329 0.184470 0.106208 P\n0.181671 0.815531 0.893793 P\n0.818330 0.315531 0.606208 P\n0.233956 0.443342 0.466459 O\n0.251119 0.857582 0.513787 O\n0.748881 0.357582 0.986213 O\n0.766044 0.943343 0.033541 O\n0.901720 0.697731 0.312581 O\n0.646038 0.230875 0.193137 O\n0.353962 0.769126 0.806863 O\n0.353962 0.730876 0.306863 O\n0.233956 0.056658 0.966459 O\n0.251119 0.642419 0.013787 O\n0.748881 0.142419 0.486213 O\n0.766045 0.556659 0.533541 O\n0.646039 0.269125 0.693137 O\n0.098280 0.197730 0.187419 O\n0.098280 0.302270 0.687419 O\n0.901720 0.802270 0.812581 O\n",
"nsites": 28,
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"density_atomic": 0.08621129925426524,
"volume": 324.78341287281694,
"volume_molar": 6.985326531547499,
"formula_full": "Li4 Cu4 P4 O16",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 14
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{
"id": "jvasp-18997",
"created_at": "2022-09-04T14:37:06.686243Z",
"updated_at": "2022-09-04T14:37:06.686268Z",
"structure_string": "Si12 N16\n1.0\n3.908563 -6.769829 -0.000000\n3.908563 6.769829 0.000000\n0.000000 -0.000000 5.665578\nSi N\n12 16\ndirect\n0.512141 0.430209 0.660078 Si\n0.832719 0.746557 0.953138 Si\n0.253443 0.086164 0.953138 Si\n0.746557 0.832719 0.453138 Si\n0.086164 0.253443 0.453138 Si\n0.167280 0.913836 0.453138 Si\n0.913836 0.167280 0.953138 Si\n0.081932 0.569791 0.160078 Si\n0.430209 0.512141 0.160078 Si\n0.918067 0.487858 0.660078 Si\n0.569791 0.081932 0.660078 Si\n0.487858 0.918067 0.160078 Si\n0.685096 0.681530 0.699384 N\n0.333333 0.666667 0.104635 N\n0.666667 0.333333 0.604636 N\n0.681530 0.685096 0.199384 N\n0.314903 0.996434 0.199384 N\n0.003566 0.318470 0.199384 N\n0.996434 0.314903 0.699384 N\n0.045541 0.655573 0.432903 N\n0.389968 0.344427 0.932904 N\n0.655573 0.045541 0.932904 N\n0.954458 0.610031 0.932904 N\n0.344427 0.389968 0.432903 N\n0.000000 0.000000 0.453955 N\n0.610031 0.954458 0.432903 N\n0.318470 0.003566 0.699384 N\n0.000000 0.000000 0.953955 N\n",
"nsites": 28,
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"density_atomic": 0.09338755329024687,
"volume": 299.8258227515234,
"volume_molar": 6.44854752890173,
"formula_full": "Si12 N16",
"formula_reduced": "Si3N4",
"formula_anonymous": "A3B4",
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"spacegroup": 159
},
{
"id": "jvasp-57547",
"created_at": "2022-09-04T14:37:18.540870Z",
"updated_at": "2022-09-04T14:37:18.540901Z",
"structure_string": "Li4 Zn4 P4 O16\n1.0\n4.989313 0.000000 0.000000\n0.000000 6.654800 0.000000\n0.000000 0.000000 10.070353\nLi Zn P O\n4 4 4 16\ndirect\n0.180027 0.712830 0.654833 Li\n0.680027 0.212830 0.845166 Li\n0.819972 0.212830 0.345166 Li\n0.319973 0.712830 0.154833 Li\n0.820051 0.713472 0.344028 Zn\n0.179948 0.213472 0.655971 Zn\n0.679948 0.713472 0.844028 Zn\n0.320051 0.213472 0.155972 Zn\n0.678953 0.463132 0.592208 P\n0.178954 0.963132 0.907791 P\n0.321046 0.963132 0.407791 P\n0.821046 0.463132 0.092209 P\n0.629824 0.964079 0.387841 O\n0.744437 0.462638 0.943198 O\n0.702950 0.654277 0.158532 O\n0.255563 0.962638 0.056802 O\n0.870175 0.964079 0.887841 O\n0.370175 0.464079 0.612159 O\n0.791444 0.270573 0.659607 O\n0.297049 0.154277 0.841468 O\n0.129825 0.464079 0.112159 O\n0.755562 0.462638 0.443198 O\n0.797049 0.654277 0.658532 O\n0.708555 0.270573 0.159607 O\n0.244437 0.962638 0.556801 O\n0.208556 0.770573 0.340393 O\n0.202950 0.154277 0.341468 O\n0.291444 0.770573 0.840393 O\n",
"nsites": 28,
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"density_atomic": 0.08374089134122051,
"volume": 334.3647237513618,
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"formula_full": "Li4 Zn4 P4 O16",
"formula_reduced": "LiZnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
},
{
"id": "jvasp-30534",
"created_at": "2022-09-04T14:37:17.522327Z",
"updated_at": "2022-09-04T14:37:17.522346Z",
"structure_string": "Mg2 Fe8 O18\n1.0\n4.484563 0.000030 -0.000111\n-0.000205 8.248150 0.000116\n0.000732 0.000140 8.247741\nMg Fe O\n2 8 18\ndirect\n0.124022 0.250015 0.249991 Mg\n0.875978 0.749983 0.750014 Mg\n0.403201 0.657420 0.033384 Fe\n0.596827 0.157439 0.533370 Fe\n0.596811 0.966644 0.157420 Fe\n0.403217 0.466602 0.657437 Fe\n0.596804 0.342580 0.966616 Fe\n0.403166 0.842562 0.466628 Fe\n0.596790 0.533399 0.342563 Fe\n0.403183 0.033357 0.842579 Fe\n0.954898 0.179808 0.485690 O\n0.548918 0.854052 0.954541 O\n0.548938 0.545460 0.854067 O\n0.451072 0.454542 0.145932 O\n0.451117 0.354088 0.454546 O\n0.451082 0.145949 0.045457 O\n0.451133 0.045450 0.354080 O\n0.954891 0.014310 0.179791 O\n0.045161 0.514287 0.679806 O\n0.954860 0.320213 0.014299 O\n0.045098 0.820191 0.514313 O\n0.045104 0.985688 0.820210 O\n0.548882 0.645914 0.545453 O\n0.045146 0.679785 0.985706 O\n0.500021 0.250007 0.749998 O\n0.499979 0.749994 0.250001 O\n0.954844 0.485714 0.320196 O\n0.548856 0.954552 0.645917 O\n",
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"volume": 305.0785652549624,
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"formula_full": "Mg2 Fe8 O18",
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"formula_anonymous": "AB4C9",
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{
"id": "jvasp-40126",
"created_at": "2022-09-04T14:37:16.771452Z",
"updated_at": "2022-09-04T14:37:16.771472Z",
"structure_string": "Ba4 Nd8 S16\n1.0\n4.229451 -0.000000 0.000000\n-0.000000 11.983170 0.000000\n0.000000 0.000000 14.921184\nBa Nd S\n4 8 16\ndirect\n0.750000 0.259405 0.657318 Ba\n0.250000 0.240595 0.157318 Ba\n0.750000 0.759405 0.842682 Ba\n0.250000 0.740595 0.342682 Ba\n0.250000 0.435491 0.891108 Nd\n0.750000 0.064509 0.391108 Nd\n0.750000 0.564509 0.108892 Nd\n0.250000 0.935491 0.608892 Nd\n0.750000 0.099923 0.899763 Nd\n0.250000 0.900077 0.100237 Nd\n0.750000 0.599923 0.600237 Nd\n0.250000 0.400077 0.399763 Nd\n0.750000 0.777571 0.182636 S\n0.250000 0.937036 0.915253 S\n0.750000 0.562964 0.415253 S\n0.250000 0.222429 0.817364 S\n0.750000 0.277571 0.317364 S\n0.250000 0.722429 0.682636 S\n0.250000 0.145505 0.511118 S\n0.250000 0.500872 0.219016 S\n0.250000 0.645505 0.988882 S\n0.750000 0.854495 0.488882 S\n0.250000 0.000872 0.280984 S\n0.750000 0.499128 0.780984 S\n0.750000 0.062964 0.084747 S\n0.750000 -0.000872 0.719016 S\n0.750000 0.354495 0.011118 S\n0.250000 0.437036 0.584747 S\n",
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"volume": 756.2388844285986,
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"formula_full": "Ba4 Nd8 S16",
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{
"id": "jvasp-49914",
"created_at": "2022-09-04T14:37:06.415527Z",
"updated_at": "2022-09-04T14:37:06.415557Z",
"structure_string": "Sr8 Hf4 O16\n1.0\n5.826187 0.000000 0.000000\n0.000000 5.827043 0.000000\n0.000000 0.000000 12.640673\nSr Hf O\n8 4 16\ndirect\n0.987300 0.987276 0.648265 Sr\n0.512701 0.987276 0.148265 Sr\n0.987300 0.512723 0.148265 Sr\n0.512701 0.512723 0.648265 Sr\n0.487299 0.487277 0.351735 Sr\n0.012701 0.487277 0.851735 Sr\n0.487299 0.012723 0.851735 Sr\n0.012701 0.012723 0.351735 Sr\n0.000000 0.500000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.500000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.250000 0.250000 0.025583 O\n0.750000 0.250000 0.000087 O\n0.250000 0.250000 0.525583 O\n0.750000 0.250000 0.500086 O\n0.042603 0.457148 0.336530 O\n0.457397 0.457148 0.836530 O\n0.957397 0.542851 0.663470 O\n0.957397 0.957148 0.163470 O\n0.250000 0.750000 0.499913 O\n0.250000 0.750000 0.999913 O\n0.750000 0.750000 0.474417 O\n0.750000 0.750000 0.974416 O\n0.042603 0.042852 0.836530 O\n0.542603 0.957148 0.663470 O\n0.542603 0.542851 0.163470 O\n0.457397 0.042852 0.336530 O\n",
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"formula_full": "Sr8 Hf4 O16",
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},
{
"id": "jvasp-42694",
"created_at": "2022-09-04T14:37:09.103385Z",
"updated_at": "2022-09-04T14:37:09.103405Z",
"structure_string": "Li4 Cr4 Si4 O16\n1.0\n4.708685 0.000000 0.000000\n0.000000 6.062744 0.000000\n0.000000 0.000000 10.043310\nLi Cr Si O\n4 4 4 16\ndirect\n0.022474 0.006534 0.216246 Li\n0.477527 0.006534 0.716246 Li\n0.522474 0.506534 0.283754 Li\n0.977527 0.506534 0.783754 Li\n-0.000000 0.256527 0.499999 Cr\n0.500000 0.256527 -0.000001 Cr\n0.500000 0.756527 0.000001 Cr\n0.000000 0.756527 0.500001 Cr\n0.921835 0.006528 0.907669 Si\n0.578166 0.006528 0.407669 Si\n0.421835 0.506528 0.592331 Si\n0.078166 0.506528 0.092331 Si\n0.778407 0.232443 0.848820 O\n0.770978 0.506527 0.582395 O\n0.729023 0.506527 0.082395 O\n0.721595 0.232443 0.348820 O\n0.721595 0.780609 0.348823 O\n0.750569 0.006529 0.558380 O\n0.249432 0.506529 0.441620 O\n0.221595 0.280610 0.151177 O\n0.278406 0.732442 0.651180 O\n0.270978 0.006527 0.917605 O\n0.229023 0.006527 0.417605 O\n0.221594 0.732442 0.151180 O\n0.778406 0.780609 0.848823 O\n0.250568 0.506529 0.941620 O\n0.278406 0.280610 0.651177 O\n0.749433 0.006529 0.058380 O\n",
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"volume": 286.71191178189736,
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"formula_full": "Li4 Cr4 Si4 O16",
"formula_reduced": "LiCrSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-30532",
"created_at": "2022-09-04T14:37:16.688503Z",
"updated_at": "2022-09-04T14:37:16.688525Z",
"structure_string": "Mn8 Zn2 O18\n1.0\n4.441758 0.000080 0.000122\n0.000253 8.377793 0.000055\n0.000467 0.000058 8.377993\nMn Zn O\n8 2 18\ndirect\n0.580019 0.533561 0.340326 Mn\n0.419981 0.840331 0.466441 Mn\n0.580035 0.340331 0.966435 Mn\n0.419961 0.033559 0.840331 Mn\n0.580039 0.966442 0.159669 Mn\n0.580016 0.159668 0.533559 Mn\n0.419982 0.466438 0.659671 Mn\n0.419970 0.659670 0.033562 Mn\n0.969842 0.749993 0.750008 Zn\n0.030159 0.250006 0.249993 Zn\n0.551638 0.857339 0.956282 O\n0.551634 0.543724 0.857334 O\n0.448369 0.456277 0.142662 O\n0.448353 0.357341 0.456284 O\n0.448365 0.142662 0.043718 O\n0.448368 0.043722 0.357341 O\n0.946886 0.181433 0.484123 O\n0.946900 0.015881 0.181428 O\n0.053104 0.515870 0.681438 O\n0.946899 0.318569 0.015863 O\n0.053111 0.818566 0.515879 O\n0.053101 0.984120 0.818573 O\n0.551646 0.642657 0.543713 O\n0.053103 0.681432 0.984134 O\n0.500000 0.250000 0.750000 O\n0.499999 0.750001 0.249998 O\n0.946897 0.484128 0.318559 O\n0.551630 0.956277 0.642659 O\n",
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"formula_full": "Mn8 Zn2 O18",
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"formula_anonymous": "AB4C9",
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"spacegroup": 85
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{
"id": "jvasp-57506",
"created_at": "2022-09-04T14:37:15.031798Z",
"updated_at": "2022-09-04T14:37:15.031821Z",
"structure_string": "K8 N4 Cl4 O12\n1.0\n5.685990 0.000000 0.000000\n-0.000000 7.594685 0.000000\n0.000000 0.000000 10.055541\nK N Cl O\n8 4 4 12\ndirect\n0.250000 0.480334 0.196684 K\n0.250000 0.980334 0.303316 K\n0.750000 0.837612 0.095074 K\n0.250000 0.662387 0.595074 K\n0.750000 0.519665 0.803316 K\n0.750000 0.019665 0.696684 K\n0.250000 0.162387 0.904926 K\n0.750000 0.337612 0.404926 K\n0.750000 0.962988 0.405694 N\n0.250000 0.537011 0.905694 N\n0.250000 0.037012 0.594306 N\n0.750000 0.462988 0.094306 N\n0.750000 0.275682 0.078732 Cl\n0.750000 0.775681 0.421268 Cl\n0.250000 0.224318 0.578732 Cl\n0.250000 0.724318 0.921268 Cl\n0.750000 0.205940 0.934996 O\n0.037952 0.318835 0.640148 O\n0.462048 0.818835 0.859851 O\n0.250000 0.794059 0.065004 O\n0.962048 0.681164 0.359851 O\n0.250000 0.294060 0.434996 O\n0.962048 0.181165 0.140149 O\n0.537952 0.681164 0.359851 O\n0.750000 0.705940 0.565003 O\n0.037952 0.818835 0.859851 O\n0.537952 0.181165 0.140149 O\n0.462048 0.318835 0.640148 O\n",
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"formula_full": "K8 N4 Cl4 O12",
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{
"id": "jvasp-55235",
"created_at": "2022-09-04T14:37:32.090797Z",
"updated_at": "2022-09-04T14:37:32.090814Z",
"structure_string": "Si6 Ag6 Sn4 P12\n1.0\n8.553997 0.000000 -3.024295\n-4.276998 7.407978 -3.024295\n-0.000000 -0.000000 9.072883\nSi Ag Sn P\n6 6 4 12\ndirect\n0.250000 0.750000 0.500000 Si\n0.500000 0.750000 0.250001 Si\n0.750000 0.250000 0.500000 Si\n0.250000 0.500000 0.750000 Si\n0.750000 0.500000 0.250001 Si\n0.500000 0.250000 0.750000 Si\n0.803195 0.803195 0.000001 Ag\n-0.000000 0.803195 0.803195 Ag\n0.196805 0.196805 0.000000 Ag\n0.196805 0.000000 0.196805 Ag\n0.803195 0.000000 0.803195 Ag\n-0.000000 0.196805 0.196805 Ag\n0.408250 -0.000000 0.000000 Sn\n0.591750 0.591750 0.591750 Sn\n0.000000 0.000000 0.408250 Sn\n-0.000000 0.408250 0.000000 Sn\n0.497555 0.250990 0.497555 P\n0.497555 0.497555 0.250990 P\n0.502445 0.753435 0.000001 P\n-0.000000 0.502445 0.753435 P\n0.502445 0.000000 0.753435 P\n0.753435 0.000000 0.502445 P\n0.753435 0.502445 0.000001 P\n-0.000000 0.753435 0.502445 P\n0.749010 0.246565 0.246565 P\n0.246565 0.749010 0.246565 P\n0.246565 0.246565 0.749010 P\n0.250990 0.497555 0.497555 P\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Sn",
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],
"chemical_system": "Ag-P-Si-Sn",
"density": 4.800988406065086,
"density_atomic": 0.048701680066959754,
"volume": 574.928831233397,
"volume_molar": 12.365365530963574,
"formula_full": "Si6 Ag6 Sn4 P12",
"formula_reduced": "Si3Ag3(SnP3)2",
"formula_anonymous": "A2B3C3D6",
"energy_above_hull": 2.3973052842857143,
"spacegroup": 217
},
{
"id": "jvasp-32329",
"created_at": "2022-09-04T14:37:52.896966Z",
"updated_at": "2022-09-04T14:37:52.896990Z",
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"nsites": 28,
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"elements": [
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],
"chemical_system": "As-I-S",
"density": 2.654677712047997,
"density_atomic": 0.03653553894882007,
"volume": 766.3770894203346,
"volume_molar": 16.48296681331558,
"formula_full": "As1 S24 I3",
"formula_reduced": "As(S8I)3",
"formula_anonymous": "AB3C24",
"energy_above_hull": 2.1441310919642858,
"spacegroup": 160
}
]
}