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{
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{
"id": "jvasp-57615",
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"structure_string": "Pr6 Si4 S16 Br2\n1.0\n7.777897 0.000000 0.000000\n-3.888949 7.814623 -1.051381\n0.000000 -0.031972 10.984527\nPr Si S Br\n6 4 16 2\ndirect\n0.925420 0.610144 0.316590 Pr\n0.315276 0.389855 0.183410 Pr\n0.612510 0.000000 0.250000 Pr\n0.684724 0.610145 0.816590 Pr\n0.074580 0.389856 0.683411 Pr\n0.387490 0.000000 0.750000 Pr\n0.306059 0.680701 0.971729 Si\n0.693940 0.319299 0.028271 Si\n0.625358 0.319299 0.528272 Si\n0.374642 0.680701 0.471729 Si\n0.408065 0.131225 0.044589 S\n0.287346 0.431784 0.915365 S\n0.855562 0.568216 0.584635 S\n0.448054 0.704377 0.661755 S\n0.894275 0.291304 0.143619 S\n0.712654 0.568216 0.084635 S\n0.551946 0.295623 0.338245 S\n0.105725 0.708696 0.856381 S\n0.256322 0.704377 0.161755 S\n0.743678 0.295623 0.838245 S\n0.723159 0.131225 0.544590 S\n0.602971 0.708696 0.356381 S\n0.397029 0.291304 0.643619 S\n0.144438 0.431784 0.415365 S\n0.591935 0.868775 0.955411 S\n0.276841 0.868775 0.455411 S\n0.008944 0.000000 0.250000 Br\n0.991057 0.000000 0.750000 Br\n",
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{
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"structure_string": "Ba4 Sr4 Si16\n1.0\n6.595534 0.000000 0.000000\n0.000000 8.975864 0.000000\n-0.000000 0.000000 11.281808\nBa Sr Si\n4 4 16\ndirect\n0.250000 0.020044 0.311960 Ba\n0.250000 0.520044 0.188040 Ba\n0.750000 0.979955 0.688040 Ba\n0.750000 0.479955 0.811960 Ba\n0.250000 0.850330 0.905909 Sr\n0.250000 0.350331 0.594091 Sr\n0.750000 0.149669 0.094091 Sr\n0.750000 0.649669 0.405909 Sr\n0.566886 0.313379 0.353791 Si\n0.933113 0.813379 0.146209 Si\n0.933113 0.313379 0.353791 Si\n0.566886 0.813379 0.146209 Si\n0.433113 0.686621 0.646209 Si\n0.066886 0.186621 0.853792 Si\n0.750000 0.087789 0.404080 Si\n0.750000 0.302714 0.539220 Si\n0.250000 0.912210 0.595920 Si\n0.250000 0.412211 0.904080 Si\n0.433113 0.186621 0.853792 Si\n0.750000 0.802714 0.960780 Si\n0.250000 0.697286 0.460780 Si\n0.250000 0.197286 0.039220 Si\n0.750000 0.587789 0.095920 Si\n0.066886 0.686621 0.646209 Si\n",
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{
"id": "jvasp-63832",
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"updated_at": "2022-09-04T14:35:42.536951Z",
"structure_string": "As8 C8 F24\n1.0\n10.374939 -0.000000 -0.000000\n0.000000 10.374939 0.000000\n0.000000 -0.000000 6.207467\nAs C F\n8 8 24\ndirect\n0.340415 0.500000 0.926982 As\n0.659585 0.500000 0.926982 As\n0.000000 0.159585 0.426982 As\n0.000000 0.840415 0.426982 As\n0.840415 0.000000 0.573019 As\n0.159585 0.000000 0.573019 As\n0.500000 0.340415 0.073019 As\n0.500000 0.659585 0.073019 As\n0.500000 0.768795 0.798182 C\n0.500000 0.231205 0.798182 C\n0.731205 0.000000 0.298182 C\n0.268795 0.000000 0.298182 C\n0.000000 0.268795 0.701818 C\n0.768795 0.500000 0.201818 C\n0.231205 0.500000 0.201818 C\n0.000000 0.731205 0.701818 C\n0.653094 0.893970 0.294521 F\n0.153094 0.393970 0.205480 F\n0.846906 0.606030 0.205480 F\n0.606030 0.846906 0.794521 F\n0.393970 0.153094 0.794521 F\n0.653094 0.106030 0.294521 F\n0.346906 0.893970 0.294521 F\n0.393970 0.846906 0.794521 F\n0.606030 0.153094 0.794521 F\n0.346906 0.106030 0.294521 F\n0.893970 0.653094 0.705480 F\n0.000000 0.798851 0.890556 F\n0.846906 0.393970 0.205480 F\n0.153094 0.606030 0.205480 F\n0.500000 0.701149 0.609444 F\n0.500000 0.298851 0.609444 F\n0.201149 0.000000 0.109444 F\n0.798851 0.000000 0.109444 F\n0.893970 0.346906 0.705480 F\n0.000000 0.201149 0.890556 F\n0.701149 0.500000 0.390556 F\n0.298851 0.500000 0.390556 F\n0.106030 0.346906 0.705480 F\n0.106030 0.653094 0.705480 F\n",
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{
"id": "jvasp-95700",
"created_at": "2022-09-04T14:35:58.274612Z",
"updated_at": "2022-09-04T14:35:58.274641Z",
"structure_string": "Sr10 As6 Cl2 O24\n1.0\n10.268832 -0.000000 0.000000\n-5.134416 8.893069 -0.000000\n0.000000 0.000000 7.319901\nSr As Cl O\n10 6 2 24\ndirect\n0.333333 0.666667 0.001579 Sr\n0.251554 0.249461 0.750000 Sr\n0.333333 0.666667 0.498421 Sr\n0.750539 0.002092 0.750000 Sr\n-0.002092 0.748446 0.750000 Sr\n0.666667 0.333333 0.998421 Sr\n0.666667 0.333333 0.501579 Sr\n0.002092 0.251554 0.250000 Sr\n0.748445 0.750539 0.250000 Sr\n0.249461 -0.002092 0.250000 Sr\n0.374003 0.967703 0.750000 As\n0.625997 0.032297 0.250000 As\n0.406299 0.374003 0.250000 As\n0.967703 0.593701 0.250000 As\n0.032297 0.406299 0.750000 As\n0.593701 0.625997 0.750000 As\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.903255 0.645144 0.437738 O\n0.671717 0.512091 0.750000 O\n0.096745 0.354856 0.562262 O\n0.487908 0.159626 0.750000 O\n0.645144 0.741889 0.937738 O\n0.328282 0.487909 0.250000 O\n0.645144 0.741889 0.562262 O\n0.526491 0.127056 0.250000 O\n0.354856 0.258111 0.437738 O\n0.258110 0.903255 0.562262 O\n0.741889 0.096745 0.437738 O\n0.096745 0.354856 0.937738 O\n0.399435 0.526491 0.750000 O\n0.840373 0.328282 0.750000 O\n0.354856 0.258111 0.062262 O\n0.127056 0.600565 0.750000 O\n0.741889 0.096745 0.062262 O\n0.512091 0.840374 0.250000 O\n0.600565 0.473509 0.250000 O\n0.903255 0.645144 0.062262 O\n0.473508 0.872944 0.750000 O\n0.159626 0.671718 0.250000 O\n0.258110 0.903255 0.937738 O\n0.872943 0.399435 0.250000 O\n",
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{
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"updated_at": "2022-09-04T14:38:04.681521Z",
"structure_string": "Al1 Cu1 Rh2\n1.0\n-8.139973 -0.000000 -4.699616\n-8.425226 0.057926 5.193688\n-5.549040 8.193010 0.211987\nAl Cu Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 -0.000000 0.000000 Cu\n0.757729 -0.000000 0.000000 Rh\n0.242272 -0.000000 0.000000 Rh\n",
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{
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"created_at": "2022-09-04T14:35:47.700078Z",
"updated_at": "2022-09-04T14:35:47.700113Z",
"structure_string": "Rb4 Au4 C8 S8 N8\n1.0\n6.133351 -0.000000 1.132315\n2.992248 6.348219 0.969304\n-0.005404 0.124122 17.206524\nRb Au C S N\n4 4 8 8 8\ndirect\n0.190737 0.702650 0.938953 Rb\n0.832340 0.797350 0.561046 Rb\n0.167660 0.202650 0.438954 Rb\n0.809264 0.297350 0.061046 Rb\n0.665198 0.250000 0.750000 Au\n0.334802 0.750000 0.250000 Au\n0.163276 0.250000 0.750000 Au\n0.836725 0.750000 0.250000 Au\n0.712588 0.109381 0.356195 C\n0.287413 0.890619 0.643804 C\n0.408463 0.133283 0.913900 C\n0.455646 0.366716 0.586100 C\n0.178164 0.390619 0.143805 C\n0.821837 0.609381 0.856195 C\n0.591538 0.866717 0.086100 C\n0.544355 0.633284 0.413900 C\n0.991060 0.609875 0.769708 S\n0.659786 0.167304 0.887124 S\n0.629357 0.109875 0.269708 S\n0.370644 0.890125 0.730291 S\n0.340214 0.832696 0.112876 S\n0.008941 0.390125 0.230291 S\n0.714215 0.332695 0.612876 S\n0.285786 0.667305 0.387124 S\n0.709480 0.614720 0.919366 N\n0.770097 0.888355 0.064622 N\n0.290521 0.385280 0.080634 N\n0.723073 0.611645 0.435378 N\n0.756435 0.114720 0.419366 N\n0.243566 0.885280 0.580634 N\n0.276927 0.388354 0.564622 N\n0.229904 0.111645 0.935378 N\n",
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{
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"updated_at": "2022-09-04T14:37:57.201857Z",
"structure_string": "Rb2 Ba8 Sb6 O2\n1.0\n8.111989 -0.000000 -3.876691\n-1.852657 7.897596 -3.876691\n0.010124 0.012774 10.446712\nRb Ba Sb O\n2 8 6 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.000000 Rb\n0.312870 0.812870 0.308300 Ba\n0.687130 0.187130 0.691699 Ba\n0.495430 0.312870 0.308300 Ba\n0.995430 0.495430 0.308300 Ba\n0.812870 0.995431 0.308300 Ba\n0.187130 0.004569 0.691699 Ba\n0.504569 0.687130 0.691699 Ba\n0.004569 0.504570 0.691699 Ba\n0.884969 0.615031 0.000000 Sb\n0.615031 0.115031 0.000000 Sb\n0.115031 0.384969 0.000000 Sb\n0.384969 0.884969 0.000000 Sb\n0.250000 0.250000 0.500000 Sb\n0.750000 0.750000 0.500000 Sb\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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{
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"structure_string": "Li8 B8 H16 O8 F32\n1.0\n5.044995 0.000000 0.000000\n0.000000 10.128727 0.000000\n0.000000 0.000000 13.125799\nLi B H O F\n8 8 16 8 32\ndirect\n0.041266 0.750000 0.000000 Li\n0.458734 0.750000 0.500000 Li\n0.958735 0.250000 0.000000 Li\n0.541266 0.250000 0.500000 Li\n0.250000 0.864505 0.250000 Li\n0.250000 0.635496 0.750000 Li\n0.750001 0.135495 0.750000 Li\n0.750001 0.364505 0.250000 Li\n0.023666 0.124893 0.375338 B\n0.023666 0.375107 0.624662 B\n0.476334 0.124893 0.124662 B\n0.476334 0.375107 0.875338 B\n0.976335 0.875107 0.624662 B\n0.976335 0.624893 0.375338 B\n0.523667 0.875107 0.875338 B\n0.523667 0.624893 0.124662 B\n0.530362 0.032817 0.600003 H\n0.530362 0.467183 0.399997 H\n0.969639 0.032817 0.899997 H\n0.969639 0.467183 0.100003 H\n0.469639 0.967183 0.399997 H\n0.469639 0.532818 0.600003 H\n0.030361 0.967183 0.100003 H\n0.030361 0.532818 0.899997 H\n0.818287 0.874125 0.147223 H\n0.318287 0.374125 0.352777 H\n0.181714 0.125875 0.852777 H\n0.181714 0.374125 0.147223 H\n0.681714 0.874125 0.352777 H\n0.681714 0.625875 0.647223 H\n0.818287 0.625875 0.852777 H\n0.318287 0.125875 0.647223 H\n0.997387 0.123480 0.876001 O\n0.502614 0.123480 0.623999 O\n0.502614 0.376520 0.376001 O\n0.997387 0.376520 0.123999 O\n0.497387 0.876520 0.376001 O\n0.497387 0.623480 0.623999 O\n0.002614 0.876520 0.123999 O\n0.002614 0.623480 0.876001 O\n0.772848 0.873838 0.926088 F\n0.727154 0.626162 0.426088 F\n0.727154 0.873838 0.573912 F\n0.227153 0.373838 0.926088 F\n0.227153 0.126162 0.073912 F\n0.272847 0.373838 0.573912 F\n0.505051 0.738766 0.186812 F\n0.772848 0.626162 0.073912 F\n0.505051 0.761234 0.813188 F\n0.994950 0.738766 0.313188 F\n0.994950 0.761234 0.686812 F\n0.494950 0.261234 0.813188 F\n0.494950 0.238766 0.186812 F\n0.272847 0.126162 0.426088 F\n0.006302 0.010159 0.314545 F\n0.006302 0.489841 0.685455 F\n0.493698 0.010159 0.185455 F\n0.493698 0.489841 0.814545 F\n0.993699 0.989841 0.685455 F\n0.993699 0.510159 0.314545 F\n0.506303 0.989841 0.814545 F\n0.506303 0.510159 0.185455 F\n0.817647 0.124712 0.447977 F\n0.817647 0.375288 0.552023 F\n0.682354 0.124712 0.052023 F\n0.682354 0.375288 0.947977 F\n0.182354 0.875288 0.552023 F\n0.182354 0.624712 0.447977 F\n0.317647 0.875288 0.947977 F\n0.317647 0.624712 0.052023 F\n0.005051 0.261234 0.686812 F\n0.005051 0.238766 0.313188 F\n",
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{
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"created_at": "2022-09-04T14:36:01.523487Z",
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"structure_string": "Ba6 Te8 O22\n1.0\n7.473914 0.003606 -2.800951\n-2.810478 8.946316 -1.266736\n-0.017155 0.016919 10.033335\nBa Te O\n6 8 22\ndirect\n0.281900 0.544220 0.628075 Ba\n0.307115 0.011560 0.111028 Ba\n0.692884 0.988441 0.888971 Ba\n0.718099 0.455781 0.371924 Ba\n0.855213 0.596663 0.821364 Ba\n0.144786 0.403338 0.178635 Ba\n0.913616 0.112606 0.299761 Te\n0.086383 0.887395 0.700238 Te\n0.524437 0.688518 0.059689 Te\n0.052262 0.760081 0.282359 Te\n0.947737 0.239920 0.717640 Te\n0.568878 0.813082 0.461476 Te\n0.431121 0.186919 0.538523 Te\n0.475562 0.311483 0.940310 Te\n0.664182 0.124022 0.632031 O\n0.071627 0.684264 0.106463 O\n0.928372 0.315737 0.893536 O\n0.335817 0.875979 0.367968 O\n0.857916 0.729453 0.579899 O\n0.528227 0.788732 0.630415 O\n0.142083 0.270548 0.420100 O\n0.211057 0.765272 0.807548 O\n0.788942 0.234729 0.192451 O\n0.998229 0.954559 0.842675 O\n0.001770 0.045442 0.157324 O\n0.594872 0.687102 0.898739 O\n0.534446 0.387304 0.648480 O\n0.405126 0.312899 0.101260 O\n0.402954 0.101915 0.868071 O\n0.737122 0.638642 0.182726 O\n0.262877 0.361359 0.817273 O\n0.069033 0.596056 0.369401 O\n0.930966 0.403945 0.630598 O\n0.471772 0.211269 0.369584 O\n0.597045 0.898086 0.131928 O\n0.465553 0.612697 0.351519 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Te",
"O"
],
"chemical_system": "Ba-O-Te",
"density": 5.437688743257799,
"density_atomic": 0.05366453247463565,
"volume": 670.834130848252,
"volume_molar": 11.22182656272342,
"formula_full": "Ba6 Te8 O22",
"formula_reduced": "Ba3Te4O11",
"formula_anonymous": "A3B4C11",
"energy_above_hull": 1.9462520820370373,
"spacegroup": 2
},
{
"id": "jvasp-57108",
"created_at": "2022-09-04T14:38:32.259553Z",
"updated_at": "2022-09-04T14:38:32.259584Z",
"structure_string": "Nd6 Si4 S16 I2\n1.0\n7.827316 0.000000 0.000000\n-3.913658 7.887680 -1.137584\n0.000000 -0.018898 10.869870\nNd Si S I\n6 4 16 2\ndirect\n0.398647 -0.000000 0.750000 Nd\n0.076448 0.396655 0.681012 Nd\n0.320208 0.396656 0.181012 Nd\n0.679792 0.603344 0.818988 Nd\n0.923552 0.603344 0.318988 Nd\n0.601353 -0.000000 0.250000 Nd\n0.622017 0.318890 0.527718 Si\n0.303126 0.681110 0.972282 Si\n0.377983 0.681110 0.472282 Si\n0.696874 0.318890 0.027718 Si\n0.713710 0.565234 0.085320 S\n0.410968 0.134860 0.040135 S\n0.851524 0.565234 0.585320 S\n0.107942 0.710547 0.853753 S\n0.892058 0.289453 0.146247 S\n0.589032 0.865140 0.959865 S\n0.723893 0.134860 0.540135 S\n0.748761 0.297809 0.835934 S\n0.602605 0.710547 0.353753 S\n0.397395 0.289452 0.646247 S\n0.276108 0.865140 0.459865 S\n0.549049 0.297809 0.335934 S\n0.450951 0.702191 0.664066 S\n0.148476 0.434766 0.414680 S\n0.251240 0.702191 0.164066 S\n0.286291 0.434766 0.914680 S\n0.983253 -0.000000 0.750000 I\n0.016747 -0.000000 0.250000 I\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Nd",
"Si",
"S",
"I"
],
"chemical_system": "I-Nd-S-Si",
"density": 4.317954517687311,
"density_atomic": 0.041733080206873656,
"volume": 670.9305869876399,
"volume_molar": 14.430137267960685,
"formula_full": "Nd6 Si4 S16 I2",
"formula_reduced": "Nd3Si2S8I",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.1847198553571427,
"spacegroup": 15
},
{
"id": "jvasp-95088",
"created_at": "2022-09-04T14:36:05.020297Z",
"updated_at": "2022-09-04T14:36:05.020322Z",
"structure_string": "Al4 Se4 Br12 N4\n1.0\n7.661098 0.038533 0.000000\n-3.301317 8.855755 0.000000\n0.000000 0.000000 9.873732\nAl Se Br N\n4 4 12 4\ndirect\n0.386239 0.158777 0.128591 Al\n0.113761 0.341223 0.628591 Al\n0.886239 0.658777 0.371409 Al\n0.613761 0.841223 0.871409 Al\n0.469806 0.631589 0.464425 Se\n0.530193 0.368411 0.535575 Se\n0.969807 0.131588 0.035575 Se\n0.030192 0.868412 0.964425 Se\n0.118485 0.712763 0.533694 Br\n0.685582 0.624936 0.828879 Br\n0.314418 0.375065 0.171121 Br\n0.381515 0.787238 0.033694 Br\n0.429042 0.046419 0.324235 Br\n0.070958 0.453581 0.824235 Br\n0.929042 0.546419 0.175765 Br\n0.814418 0.875065 0.328879 Br\n0.618485 0.212763 0.966306 Br\n0.570958 0.953581 0.675764 Br\n0.185582 0.124935 0.671121 Br\n0.881515 0.287237 0.466306 Br\n0.653530 0.549248 0.453589 N\n0.846470 0.950752 0.953589 N\n0.346470 0.450752 0.546411 N\n0.153530 0.049248 0.046411 N\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Se",
"Br",
"N"
],
"chemical_system": "Al-Br-N-Se",
"density": 3.559508440951433,
"density_atomic": 0.03576018459866326,
"volume": 671.1374750816342,
"volume_molar": 16.84035143438581,
"formula_full": "Al4 Se4 Br12 N4",
"formula_reduced": "AlSeBr3N",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.375495288611111,
"spacegroup": 14
}
]
}