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{
"id": "jvasp-121187",
"created_at": "2022-09-04T14:38:54.656935Z",
"updated_at": "2022-09-04T14:38:54.656947Z",
"structure_string": "Li1 S3\n1.0\n5.071366 -0.843748 0.019639\n2.059116 -3.412727 -0.071506\n0.643677 0.450955 -5.129417\nLi S\n1 3\ndirect\n0.067448 -0.195953 0.854324 Li\n0.654283 0.649253 0.885186 S\n0.525757 0.733150 0.283340 S\n0.159048 0.688570 0.359848 S\n",
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{
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"structure_string": "Si16 O32\n1.0\n8.371167 0.000000 0.000000\n0.000000 9.428439 -0.000000\n0.000000 0.000000 9.459697\nSi O\n16 32\ndirect\n0.313143 0.192207 0.099856 Si\n0.186898 0.899358 0.191827 Si\n0.686858 0.692207 0.400145 Si\n0.313143 0.692207 0.400145 Si\n0.813102 0.399358 0.308173 Si\n0.686858 0.807794 0.900145 Si\n0.813102 0.600642 0.691827 Si\n0.813102 0.899358 0.191827 Si\n0.686858 0.192207 0.099856 Si\n0.686858 0.307793 0.599856 Si\n0.813102 0.100642 0.808174 Si\n0.186898 0.600642 0.691827 Si\n0.313143 0.807794 0.900145 Si\n0.313143 0.307793 0.599856 Si\n0.186898 0.399358 0.308173 Si\n0.186898 0.100642 0.808174 Si\n0.749443 0.846080 0.345426 O\n0.208249 0.429821 0.679232 O\n0.250557 0.653920 0.845427 O\n0.000000 0.640243 0.670752 O\n0.749443 0.346080 0.154574 O\n0.749443 0.653920 0.845427 O\n0.250557 0.846080 0.345426 O\n0.291214 0.318659 0.429522 O\n0.708786 0.318659 0.429522 O\n0.749443 0.153920 0.654574 O\n0.791752 0.929821 0.820768 O\n0.291214 0.681341 0.570479 O\n0.000000 0.359758 0.329249 O\n0.291214 0.818659 0.070478 O\n0.250557 0.153920 0.654574 O\n0.708786 0.181341 0.929522 O\n0.208249 0.570180 0.320768 O\n0.291214 0.181341 0.929522 O\n0.500000 0.330339 0.638772 O\n0.000000 0.140242 0.829249 O\n0.208249 0.929821 0.820768 O\n0.791752 0.570180 0.320768 O\n0.708786 0.818659 0.070478 O\n0.708786 0.681341 0.570479 O\n0.500000 0.169661 0.138772 O\n0.000000 0.859758 0.170752 O\n0.791752 0.429821 0.679232 O\n0.250557 0.346080 0.154574 O\n0.208249 0.070180 0.179232 O\n0.500000 0.669661 0.361228 O\n0.500000 0.830339 0.861228 O\n0.791752 0.070180 0.179232 O\n",
"nsites": 48,
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"volume": 746.6258590849031,
"volume_molar": 9.367262538469191,
"formula_full": "Si16 O32",
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},
{
"id": "jvasp-99327",
"created_at": "2022-09-04T14:36:35.006687Z",
"updated_at": "2022-09-04T14:36:35.006717Z",
"structure_string": "Si4 Cl8 O4\n1.0\n5.832820 0.001810 0.892507\n2.136133 7.574181 1.717647\n-0.023938 -0.020163 8.077636\nSi Cl O\n4 8 4\ndirect\n0.115505 0.687909 0.115006 Si\n0.884494 0.312091 0.884996 Si\n0.978296 0.677782 0.744084 Si\n0.021703 0.322219 0.255917 Si\n0.729559 0.331450 0.426007 Cl\n0.270441 0.668550 0.573994 Cl\n0.707436 0.889520 0.665109 Cl\n0.292564 0.110480 0.334892 Cl\n0.120955 0.110751 0.783645 Cl\n0.879044 0.889249 0.216356 Cl\n0.549848 0.283184 0.903285 Cl\n0.450151 0.716817 0.096716 Cl\n0.954785 0.309263 0.072090 O\n0.045214 0.690738 0.927912 O\n0.894603 0.498402 0.761915 O\n0.105396 0.501599 0.238086 O\n",
"nsites": 16,
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"volume": 357.15462519471254,
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"formula_full": "Si4 Cl8 O4",
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-33316",
"created_at": "2022-09-04T14:37:05.195624Z",
"updated_at": "2022-09-04T14:37:05.195647Z",
"structure_string": "Mn1 H8 N4 Cl2\n1.0\n4.326720 4.001871 -1.247207\n-4.326720 4.001871 1.247207\n-0.038917 0.000000 4.269180\nMn H N Cl\n1 8 4 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.011906 0.332797 0.447211 H\n0.667203 0.988094 0.447211 H\n0.988093 0.667203 0.552789 H\n0.332796 0.011906 0.552789 H\n0.260467 0.369431 0.702609 H\n0.630569 0.739533 0.702609 H\n0.739533 0.630569 0.297391 H\n0.369431 0.260467 0.297391 H\n0.146077 0.250180 0.601553 N\n0.749820 0.853923 0.601553 N\n0.853923 0.749821 0.398447 N\n0.250179 0.146077 0.398447 N\n0.712127 0.287873 -0.018573 Cl\n0.287873 0.712127 0.018573 Cl\n",
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],
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"volume": 147.45301037768198,
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"formula_full": "Mn1 H8 N4 Cl2",
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"formula_anonymous": "AB2C4D8",
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{
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"created_at": "2022-09-04T14:37:36.622857Z",
"updated_at": "2022-09-04T14:37:36.622880Z",
"structure_string": "Li4 Mg2 Cl8\n1.0\n7.337199 -0.035587 -0.021161\n3.637780 6.371994 -0.021161\n3.641049 2.102160 5.945807\nLi Mg Cl\n4 2 8\ndirect\n0.111039 0.111039 0.138961 Li\n0.500000 0.499999 0.000000 Li\n0.500000 0.499999 0.500000 Li\n0.888961 0.888960 0.861040 Li\n0.000000 0.500000 0.500000 Mg\n0.500000 -0.000000 0.500000 Mg\n0.251617 0.251617 0.260480 Cl\n0.251617 0.251617 0.736286 Cl\n0.252624 0.724153 0.261611 Cl\n0.724154 0.252623 0.261611 Cl\n0.275846 0.747376 0.738389 Cl\n0.747377 0.275845 0.738389 Cl\n0.748383 0.748382 0.263714 Cl\n0.748383 0.748382 0.739521 Cl\n",
"nsites": 14,
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],
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"density": 2.1394762483885574,
"density_atomic": 0.05010560607252034,
"volume": 279.4098524571702,
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"formula_full": "Li4 Mg2 Cl8",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-4588",
"created_at": "2022-09-04T14:37:42.365599Z",
"updated_at": "2022-09-04T14:37:42.365614Z",
"structure_string": "Na4 S2\n1.0\n2.321136 -4.020325 0.000000\n2.321136 4.020325 0.000000\n0.000000 0.000000 6.491102\nNa S\n4 2\ndirect\n0.666668 0.333334 0.250000 Na\n0.333334 0.666668 0.750000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.666668 0.333334 0.750000 S\n0.333334 0.666668 0.250000 S\n",
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"spacegroup": 194
},
{
"id": "jvasp-97540",
"created_at": "2022-09-04T14:35:59.861427Z",
"updated_at": "2022-09-04T14:35:59.861457Z",
"structure_string": "Zn2 H16 C8 O16\n1.0\n4.354798 6.734920 -0.699570\n-4.354798 6.734920 0.699570\n0.022317 0.000000 6.599075\nZn H C O\n2 16 8 16\ndirect\n0.500000 -0.000000 0.500000 Zn\n-0.000000 0.500000 -0.000000 Zn\n0.488115 0.759853 0.253876 H\n0.759853 0.488114 0.246124 H\n0.511886 0.240146 0.746123 H\n0.240147 0.511885 0.753876 H\n0.712004 0.417062 0.045557 H\n0.417062 0.712004 0.454443 H\n0.287996 0.582938 0.954442 H\n0.582939 0.287996 0.545557 H\n0.151136 0.350991 0.389769 H\n0.649009 0.848864 0.889769 H\n0.848864 0.649008 0.610230 H\n0.553375 0.145053 0.122383 H\n0.145053 0.553375 0.377617 H\n0.446625 0.854947 0.877616 H\n0.854947 0.446624 0.622382 H\n0.350991 0.151136 0.110231 H\n0.132617 0.900872 0.003336 C\n0.867383 0.099128 0.996663 C\n0.099128 0.867382 0.503336 C\n0.900872 0.132617 0.496663 C\n0.900352 0.949046 0.504425 C\n0.050954 0.099648 0.004425 C\n0.099648 0.050954 0.495574 C\n0.949047 0.900351 0.995574 C\n0.216660 0.705603 0.505924 O\n0.294397 0.783340 0.005924 O\n0.783340 0.294397 0.494076 O\n0.880487 0.784382 0.989654 O\n0.784383 0.880486 0.510345 O\n0.119514 0.215618 0.010345 O\n0.215618 0.119513 0.489654 O\n0.514057 0.746751 0.403884 O\n0.253249 0.485943 0.903884 O\n0.485943 0.253248 0.596115 O\n0.098985 0.473371 0.307558 O\n0.473372 0.098985 0.192442 O\n0.901015 0.526628 0.692442 O\n0.526629 0.901015 0.807557 O\n0.746752 0.514057 0.096116 O\n0.705603 0.216660 0.994075 O\n",
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"formula_full": "Zn2 H16 C8 O16",
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"spacegroup": 15
},
{
"id": "jvasp-117704",
"created_at": "2022-09-04T14:38:53.611822Z",
"updated_at": "2022-09-04T14:38:53.611848Z",
"structure_string": "Be1 S2\n1.0\n4.211851 0.000000 0.000000\n-2.105926 3.647570 -0.000000\n-0.000000 0.000000 3.693350\nBe S\n1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.333332 0.666666 0.000000 S\n0.666666 0.333333 0.000000 S\n",
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{
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"created_at": "2022-09-04T14:35:58.302622Z",
"updated_at": "2022-09-04T14:35:58.302654Z",
"structure_string": "Mg6 Ti1 B1\n1.0\n6.553867 1.242421 0.000000\n-2.200967 6.297025 0.000000\n0.000000 0.000000 3.605053\nMg Ti B\n6 1 1\ndirect\n0.207151 0.943873 0.250000 Mg\n0.556127 0.292849 0.250000 Mg\n0.670199 0.829802 0.250000 Mg\n0.382519 0.614628 0.749999 Mg\n0.885373 0.117481 0.749999 Mg\n0.901596 0.598404 0.749999 Mg\n0.134803 0.365198 0.250000 Ti\n0.262233 0.237767 0.749999 B\n",
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{
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"updated_at": "2022-09-04T14:36:59.082393Z",
"structure_string": "Na3 Y1 Cl6\n1.0\n6.415546 -0.000000 3.704017\n2.138515 6.048635 3.704017\n-0.000000 -0.000000 7.408035\nNa Y Cl\n3 1 6\ndirect\n0.750001 0.749999 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500001 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Y\n0.751735 0.248265 0.248265 Cl\n0.248266 0.248265 0.751734 Cl\n0.248266 0.751734 0.751734 Cl\n0.248266 0.751734 0.248266 Cl\n0.751735 0.248265 0.751734 Cl\n0.751736 0.751734 0.248266 Cl\n",
"nsites": 10,
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{
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"created_at": "2022-09-04T14:36:06.342049Z",
"updated_at": "2022-09-04T14:36:06.342070Z",
"structure_string": "Ca1 Mg6 Mn1\n1.0\n6.567028 -0.065638 0.000000\n-3.340357 5.654393 0.000000\n0.000000 0.000000 5.060394\nCa Mg Mn\n1 6 1\ndirect\n0.176786 0.323214 0.250000 Ca\n0.177903 0.840501 0.250000 Mg\n0.659498 0.322096 0.250000 Mg\n0.662868 0.837130 0.250000 Mg\n0.330612 0.682386 0.749999 Mg\n0.817613 0.169388 0.749999 Mg\n0.828384 0.671615 0.749999 Mg\n0.346333 0.153667 0.749999 Mn\n",
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},
{
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"created_at": "2022-09-04T14:38:03.339121Z",
"updated_at": "2022-09-04T14:38:03.339151Z",
"structure_string": "Mg1 H12 Se1 O9\n1.0\n5.872169 -0.059136 -0.801670\n-0.910597 5.801437 -0.801670\n-0.051096 -0.059136 5.926417\nMg H Se O\n1 12 1 9\ndirect\n-0.000090 -0.000090 -0.000090 Mg\n0.382201 0.189323 0.815585 H\n0.284024 0.085121 0.421290 H\n0.085121 0.421290 0.284025 H\n0.421289 0.284025 0.085121 H\n0.740809 0.136460 0.630260 H\n0.136460 0.630260 0.740810 H\n0.630260 0.740809 0.136461 H\n0.954376 0.027639 0.536271 H\n0.027639 0.536271 0.954377 H\n0.815584 0.382201 0.189323 H\n0.536271 0.954377 0.027640 H\n0.189323 0.815585 0.382201 H\n0.542009 0.542009 0.542010 Se\n0.964212 0.339528 0.146570 O\n0.339528 0.146569 0.964213 O\n0.874932 0.056211 0.671834 O\n0.056211 0.671834 0.874933 O\n0.671834 0.874933 0.056212 O\n0.501593 0.257185 0.587847 O\n0.257185 0.587847 0.501594 O\n0.587846 0.501594 0.257186 O\n0.146569 0.964212 0.339528 O\n",
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}
]
}