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{
"id": "jvasp-98702",
"created_at": "2022-09-04T14:35:49.037973Z",
"updated_at": "2022-09-04T14:35:49.037998Z",
"structure_string": "Ce4 Si4 Ir4\n1.0\n6.330838 0.000000 -0.000000\n-0.000000 6.330838 -0.000000\n0.000000 -0.000000 6.330838\nCe Si Ir\n4 4 4\ndirect\n0.123322 0.876678 0.376678 Ce\n0.876678 0.376678 0.123322 Ce\n0.623323 0.623323 0.623323 Ce\n0.376678 0.123322 0.876678 Ce\n0.084449 0.415551 0.584449 Si\n0.584449 0.084449 0.415551 Si\n0.415551 0.584449 0.084449 Si\n0.915551 0.915551 0.915551 Si\n0.687818 0.812182 0.187818 Ir\n0.187818 0.687818 0.812182 Ir\n0.312182 0.312182 0.312182 Ir\n0.812182 0.187818 0.687818 Ir\n",
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{
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"updated_at": "2022-09-04T14:37:09.612775Z",
"structure_string": "Zn2 Mo4 O8\n1.0\n5.276358 -0.007182 -3.035366\n-3.511667 4.972616 -0.011406\n-0.008947 0.007788 6.087093\nZn Mo O\n2 4 8\ndirect\n0.249969 0.124994 0.875014 Zn\n0.749996 0.874997 0.125002 Zn\n0.529523 0.044282 0.514759 Mo\n0.529522 0.485238 0.514763 Mo\n-0.029521 0.485241 0.955716 Mo\n0.970497 0.485249 0.514750 Mo\n0.021744 0.739138 0.260864 O\n0.478271 0.739135 0.717391 O\n0.478242 0.739123 0.260874 O\n0.004060 0.756092 0.752022 O\n0.495937 0.247962 0.752039 O\n0.495952 0.247977 0.243910 O\n0.021748 0.282609 0.260865 O\n0.004059 0.247973 0.752022 O\n",
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"spacegroup": 216
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{
"id": "jvasp-98719",
"created_at": "2022-09-04T14:35:55.580560Z",
"updated_at": "2022-09-04T14:35:55.580589Z",
"structure_string": "As2 Cl2 F16\n1.0\n5.409322 -0.029708 1.568657\n-0.144306 5.407479 1.568657\n0.380280 0.388424 9.918421\nAs Cl F\n2 2 16\ndirect\n0.499999 0.499999 0.500000 As\n0.000000 0.000000 0.000000 As\n0.401458 0.098541 0.250000 Cl\n0.598541 0.901458 0.750001 Cl\n0.724558 0.394895 0.366954 F\n0.105104 0.775442 0.133047 F\n0.275441 0.605104 0.633047 F\n0.894895 0.224557 0.866954 F\n0.369596 0.684539 0.355288 F\n0.815460 0.130402 0.144713 F\n0.103333 0.081230 0.336043 F\n0.296679 0.244092 0.535686 F\n0.255908 0.203319 0.964315 F\n0.703319 0.755907 0.464315 F\n0.744091 0.796680 0.035686 F\n0.581230 0.603332 0.836043 F\n0.896666 0.918769 0.663958 F\n0.418769 0.396667 0.163958 F\n0.184539 0.869597 0.855288 F\n0.630402 0.315460 0.644713 F\n",
"nsites": 20,
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"elements": [
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"density": 3.073975315912496,
"density_atomic": 0.0705587103201947,
"volume": 283.45189288806733,
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"formula_full": "As2 Cl2 F16",
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"spacegroup": 15
},
{
"id": "jvasp-98724",
"created_at": "2022-09-04T14:35:53.893408Z",
"updated_at": "2022-09-04T14:35:53.893426Z",
"structure_string": "Sr4 Al8 O16\n1.0\n5.198974 -0.028777 0.000000\n-0.476641 8.435872 0.000000\n0.000000 0.000000 8.844022\nSr Al O\n4 8 16\ndirect\n0.251662 0.490616 0.000505 Sr\n0.198398 0.031311 0.992940 Sr\n0.801601 0.968688 0.492940 Sr\n0.748337 0.509384 0.500505 Sr\n0.709583 0.190528 0.829763 Al\n0.290416 0.809472 0.329763 Al\n0.729122 0.799672 0.837606 Al\n0.270877 0.200327 0.337606 Al\n0.222155 0.709572 0.667256 Al\n0.777844 0.290427 0.167256 Al\n0.802516 0.679030 0.169490 Al\n0.197484 0.320969 0.669490 Al\n0.405949 0.269096 0.815584 O\n0.594050 0.730903 0.315584 O\n0.356838 0.008470 0.387988 O\n0.340525 0.331290 0.488991 O\n0.659474 0.668709 0.988991 O\n0.898712 0.268611 0.981857 O\n0.101287 0.731389 0.481857 O\n0.938330 0.166949 0.291535 O\n0.061670 0.833050 0.791534 O\n0.898067 0.207201 0.662723 O\n0.101932 0.792798 0.162723 O\n0.885630 0.485427 0.219727 O\n0.114369 0.514573 0.719726 O\n0.643161 0.991529 0.887988 O\n0.436716 0.264231 0.169834 O\n0.563283 0.735768 0.669833 O\n",
"nsites": 28,
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"elements": [
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"formula_full": "Sr4 Al8 O16",
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"spacegroup": 4
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{
"id": "jvasp-98729",
"created_at": "2022-09-04T14:38:16.858071Z",
"updated_at": "2022-09-04T14:38:16.858103Z",
"structure_string": "Tl4 Sn2 Te10\n1.0\n7.603698 -0.000000 -3.653368\n-1.755876 7.397621 -3.654478\n0.000359 -0.001010 9.740160\nTl Sn Te\n4 2 10\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 -0.000000 Tl\n0.249952 0.250000 0.500000 Tl\n0.750048 0.750000 0.500000 Tl\n0.249985 0.750000 0.500000 Sn\n0.750014 0.250000 0.500000 Sn\n0.500000 -0.000000 -0.000000 Te\n-0.000000 0.500000 -0.000000 Te\n0.321895 0.821884 0.268970 Te\n0.447075 0.321884 0.268970 Te\n0.821785 0.946994 0.268791 Te\n0.552925 0.678116 0.731029 Te\n0.178215 0.053006 0.731209 Te\n0.052994 0.553006 0.731209 Te\n0.678105 0.178116 0.731029 Te\n0.947006 0.446994 0.268791 Te\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.029204962107265836,
"volume": 547.8521061329984,
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"formula_full": "Tl4 Sn2 Te10",
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"formula_anonymous": "AB2C5",
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"spacegroup": 140
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{
"id": "jvasp-98732",
"created_at": "2022-09-04T14:37:51.714311Z",
"updated_at": "2022-09-04T14:37:51.714336Z",
"structure_string": "Na4 Te8 O18\n1.0\n6.961583 0.027061 0.016237\n2.675046 6.315444 2.648713\n0.006162 0.097505 10.540926\nNa Te O\n4 8 18\ndirect\n0.477402 0.773601 0.489360 Na\n0.522599 0.226398 0.510640 Na\n0.975995 0.818553 0.635693 Na\n0.024006 0.181445 0.364307 Na\n0.004117 0.724770 0.984374 Te\n0.460753 0.354562 0.791828 Te\n0.539247 0.645436 0.208173 Te\n0.508218 0.796356 0.802009 Te\n0.491782 0.203642 0.197992 Te\n0.028178 0.674364 0.329191 Te\n0.971823 0.325635 0.670810 Te\n0.995883 0.275229 0.015627 Te\n0.288965 0.306159 0.670010 O\n0.711035 0.693840 0.329991 O\n0.665912 0.340957 0.298685 O\n0.039860 0.142922 0.867302 O\n0.333747 0.511983 0.103878 O\n0.635164 0.854215 0.644807 O\n0.364836 0.145783 0.355194 O\n0.057467 0.503345 0.880045 O\n0.942533 0.496653 0.119956 O\n0.337689 0.669882 0.334280 O\n0.662312 0.330117 0.665721 O\n0.698238 0.872551 0.905354 O\n0.301762 0.127448 0.094647 O\n0.044261 0.119176 0.598873 O\n0.955739 0.880822 0.401127 O\n0.960141 0.857076 0.132699 O\n0.666253 0.488016 0.896122 O\n0.334089 0.659041 0.701315 O\n",
"nsites": 30,
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],
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"volume": 460.8800269529932,
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"formula_full": "Na4 Te8 O18",
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{
"id": "jvasp-98734",
"created_at": "2022-09-04T14:38:17.854090Z",
"updated_at": "2022-09-04T14:38:17.854105Z",
"structure_string": "Ta4 Se12\n1.0\n3.523998 0.000000 0.000000\n0.000000 9.548530 -2.823773\n0.000000 0.001063 10.655309\nTa Se\n4 12\ndirect\n0.750000 0.048587 0.329268 Ta\n0.250000 0.951412 0.670733 Ta\n0.750000 0.375219 0.807579 Ta\n0.250000 0.624780 0.192421 Ta\n0.750000 0.119620 0.601090 Se\n0.250000 0.880380 0.398910 Se\n0.750000 0.740796 0.612223 Se\n0.250000 0.259203 0.387778 Se\n0.250000 0.576743 0.915796 Se\n0.750000 0.423256 0.084204 Se\n0.250000 0.201072 0.867972 Se\n0.750000 0.798928 0.132028 Se\n0.250000 0.080516 0.155448 Se\n0.750000 0.919483 0.844552 Se\n0.250000 0.423276 0.638603 Se\n0.750000 0.576723 0.361397 Se\n",
"nsites": 16,
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"elements": [
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"density": 7.7402586381102605,
"density_atomic": 0.044624046680287896,
"volume": 358.55107706015815,
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"formula_full": "Ta4 Se12",
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"spacegroup": 11
},
{
"id": "jvasp-98735",
"created_at": "2022-09-04T14:35:57.570350Z",
"updated_at": "2022-09-04T14:35:57.570367Z",
"structure_string": "Ba3 Li4 Sn8\n1.0\n6.379012 0.000000 -2.298975\n-0.341280 6.775691 -0.946956\n-0.035183 -0.025426 9.901850\nBa Li Sn\n3 4 8\ndirect\n0.676951 0.315924 0.353902 Ba\n0.000000 0.000000 0.000000 Ba\n0.323049 0.684075 0.646097 Ba\n0.213026 0.134388 0.426052 Li\n0.786974 0.865612 0.573947 Li\n0.215812 0.500000 -0.000000 Li\n0.784188 0.500000 -0.000001 Li\n0.585911 0.192712 0.696035 Sn\n0.414089 0.807288 0.303964 Sn\n0.110125 0.192712 0.696036 Sn\n0.871599 0.549801 0.743198 Sn\n0.128401 0.450198 0.256801 Sn\n0.516442 0.796747 0.032884 Sn\n0.483558 0.203252 0.967115 Sn\n0.889875 0.807288 0.303963 Sn\n",
"nsites": 15,
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"elements": [
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"Li",
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],
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"density": 5.3999993287079775,
"density_atomic": 0.03510756903678466,
"volume": 427.258292486257,
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"formula_full": "Ba3 Li4 Sn8",
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},
{
"id": "jvasp-98736",
"created_at": "2022-09-04T14:36:00.204870Z",
"updated_at": "2022-09-04T14:36:00.204899Z",
"structure_string": "Nd20 Ir12\n1.0\n6.590318 -0.000000 0.000000\n0.000000 11.226961 -0.000000\n-0.000000 0.000000 11.226961\nNd Ir\n20 12\ndirect\n0.118055 0.042096 0.340158 Nd\n0.500000 0.750000 0.250000 Nd\n0.500000 0.250000 0.750000 Nd\n0.000000 0.250000 0.750000 Nd\n0.000000 0.750000 0.250000 Nd\n0.618055 0.159842 0.457904 Nd\n0.618055 0.042096 0.159842 Nd\n0.618055 0.457904 0.340158 Nd\n0.881945 0.542096 0.840157 Nd\n0.881945 0.659842 0.542096 Nd\n0.618055 0.340158 0.042096 Nd\n0.881945 0.957904 0.659842 Nd\n0.381945 0.659842 0.957904 Nd\n0.381945 0.840157 0.542096 Nd\n0.381945 0.957904 0.840157 Nd\n0.381945 0.542096 0.659842 Nd\n0.118055 0.457904 0.159842 Nd\n0.118055 0.340158 0.457904 Nd\n0.118055 0.159842 0.042096 Nd\n0.881945 0.840157 0.957904 Nd\n0.118939 0.750000 0.750000 Ir\n0.381061 0.250000 0.250000 Ir\n0.750000 0.096303 0.903697 Ir\n0.750000 0.596303 0.096303 Ir\n0.750000 0.903697 0.403697 Ir\n0.250000 0.096303 0.596303 Ir\n0.250000 0.903697 0.096303 Ir\n0.250000 0.403697 0.903697 Ir\n0.250000 0.596303 0.403697 Ir\n0.618939 0.750000 0.750000 Ir\n0.750000 0.403697 0.596303 Ir\n0.881061 0.250000 0.250000 Ir\n",
"nsites": 32,
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"elements": [
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"density_atomic": 0.038522918276573476,
"volume": 830.6743474172312,
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"formula_full": "Nd20 Ir12",
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"spacegroup": 130
},
{
"id": "jvasp-98737",
"created_at": "2022-09-04T14:36:02.270387Z",
"updated_at": "2022-09-04T14:36:02.270408Z",
"structure_string": "Mn4 Tl4 Cl12\n1.0\n7.047352 -0.000000 0.000000\n0.000000 7.045364 0.000000\n0.000000 0.000000 10.054376\nMn Tl Cl\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.970927 0.004698 0.750000 Tl\n0.529073 0.504698 0.250000 Tl\n0.029073 0.995301 0.250000 Tl\n0.470927 0.495301 0.750000 Tl\n0.499726 0.045768 0.250000 Cl\n-0.000274 0.454232 0.250000 Cl\n0.716694 0.283461 0.522847 Cl\n0.716694 0.283461 0.977153 Cl\n0.216694 0.216539 0.522847 Cl\n0.783305 0.783461 0.022847 Cl\n0.283306 0.716539 0.477153 Cl\n0.283306 0.716539 0.022847 Cl\n0.783305 0.783461 0.477153 Cl\n0.216694 0.216539 0.977153 Cl\n0.500273 0.954231 0.750000 Cl\n0.000274 0.545768 0.750000 Cl\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.865485520102556,
"density_atomic": 0.04006318507209497,
"volume": 499.21143224157953,
"volume_molar": 15.03160756979997,
"formula_full": "Mn4 Tl4 Cl12",
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"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-98738",
"created_at": "2022-09-04T14:36:04.546793Z",
"updated_at": "2022-09-04T14:36:04.546816Z",
"structure_string": "Zr4 Cr8 Si10\n1.0\n4.780139 0.000000 -1.339835\n-0.879157 6.879335 -3.136574\n0.013540 0.006150 9.245289\nZr Cr Si\n4 8 10\ndirect\n0.641257 0.263220 0.282514 Zr\n0.858743 0.980706 0.717486 Zr\n0.141257 0.019293 0.282514 Zr\n0.358743 0.736779 0.717486 Zr\n0.558534 0.308533 0.617067 Cr\n0.941466 0.691466 0.382932 Cr\n0.938830 0.686063 0.877660 Cr\n0.061170 0.313937 0.122340 Cr\n0.561169 0.808402 0.122340 Cr\n0.438830 0.191597 0.877660 Cr\n0.441466 0.691466 0.382933 Cr\n0.058533 0.308533 0.617067 Cr\n0.789600 0.580657 0.579201 Si\n0.564388 0.491621 0.128777 Si\n0.435611 0.508379 0.871223 Si\n0.935611 0.362844 0.871223 Si\n0.064388 0.637156 0.128777 Si\n0.710400 0.001456 0.420799 Si\n0.289600 0.998543 0.579201 Si\n0.250000 0.000000 -0.000000 Si\n0.210399 0.419342 0.420799 Si\n0.750000 0.000000 -0.000000 Si\n",
"nsites": 22,
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"density": 5.794704756118032,
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"volume": 304.24797809091825,
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{
"id": "jvasp-9874",
"created_at": "2022-09-04T14:37:56.509355Z",
"updated_at": "2022-09-04T14:37:56.509379Z",
"structure_string": "Ca4 Al2 Sn2 O10\n1.0\n5.579972 -0.050404 0.131727\n-0.169970 6.009014 0.180175\n-2.421309 -2.754826 7.146242\nCa Al Sn O\n4 2 2 10\ndirect\n0.171085 0.710704 0.280817 Ca\n0.439907 0.890343 0.773690 Ca\n0.881894 0.316893 0.756232 Ca\n0.668047 0.066369 0.272085 Ca\n0.278524 0.337594 0.512362 Al\n0.778205 0.662310 0.486419 Al\n0.509932 0.488546 0.004656 Sn\n0.039488 0.018694 0.001193 Sn\n0.217604 0.379266 0.079476 O\n0.345266 0.806576 0.056019 O\n0.654588 0.929133 0.568030 O\n0.105574 0.100999 0.309131 O\n0.585915 0.414810 0.491291 O\n0.756505 0.671560 0.265012 O\n0.106689 0.596259 0.542539 O\n0.680402 0.192612 0.016249 O\n0.287378 0.266578 0.714082 O\n0.730769 0.646272 0.897204 O\n",
"nsites": 18,
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],
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"density_atomic": 0.07367294244952355,
"volume": 244.32307712336265,
"volume_molar": 8.174155340851256,
"formula_full": "Ca4 Al2 Sn2 O10",
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"formula_anonymous": "ABC2D5",
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"spacegroup": 1
}
]
}