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{
"id": "jvasp-98944",
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"structure_string": "Mo4 H24 N4 O12 F8\n1.0\n4.277241 6.830653 -1.817842\n-4.277241 6.830653 1.817842\n0.009967 0.000000 7.891781\nMo H N O F\n4 24 4 12 8\ndirect\n0.984886 0.716570 0.739157 Mo\n0.716571 0.984885 0.760843 Mo\n0.015114 0.283429 0.260843 Mo\n0.283429 0.015114 0.239157 Mo\n0.666754 0.751749 0.327416 H\n0.751749 0.666754 0.172584 H\n0.248251 0.333245 0.827416 H\n0.806579 0.076629 0.368703 H\n0.076629 0.806578 0.131297 H\n0.193421 0.923370 0.631297 H\n0.923371 0.193421 0.868703 H\n0.757969 0.133367 0.145248 H\n0.133367 0.757969 0.354752 H\n0.242031 0.866632 0.854752 H\n0.866632 0.242031 0.645248 H\n0.333245 0.248250 0.672584 H\n0.885669 0.706843 0.338702 H\n0.706843 0.885669 0.161298 H\n0.630739 0.528290 0.865647 H\n0.369261 0.471709 0.134353 H\n0.471709 0.369261 0.365647 H\n0.577922 0.407698 0.733353 H\n0.528291 0.630738 0.634353 H\n0.422078 0.592301 0.266647 H\n0.592301 0.422078 0.233353 H\n0.114331 0.293156 0.661298 H\n0.293157 0.114330 0.838702 H\n0.407699 0.577921 0.766647 H\n0.535498 0.535497 0.750000 N\n0.464502 0.464502 0.250000 N\n0.246535 0.246534 0.750000 N\n0.753465 0.753465 0.250000 N\n0.158093 0.811701 0.243478 O\n0.197834 0.048874 0.446096 O\n0.811701 0.158093 0.256522 O\n0.841907 0.188298 0.756522 O\n0.188299 0.841906 0.743478 O\n0.048874 0.197833 0.053904 O\n0.568874 0.888247 0.767485 O\n0.951126 0.802166 0.946096 O\n0.431126 0.111752 0.232515 O\n0.111752 0.431126 0.267485 O\n0.888248 0.568873 0.732515 O\n0.802166 0.951125 0.553904 O\n0.762198 0.491401 0.086613 F\n0.089309 0.662146 0.532530 F\n0.662146 0.089309 0.967470 F\n0.910690 0.337853 0.467470 F\n0.337854 0.910690 0.032530 F\n0.237802 0.508599 0.913387 F\n0.508599 0.237801 0.586613 F\n0.491401 0.762198 0.413387 F\n",
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{
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"updated_at": "2022-09-04T14:38:51.946937Z",
"structure_string": "Sr2 Ca2 I8\n1.0\n8.447022 0.001278 2.952513\n-4.387901 7.217930 2.952513\n0.004215 0.007497 7.573591\nSr Ca I\n2 2 8\ndirect\n0.636272 0.363729 0.749999 Sr\n0.363729 0.636272 0.249999 Sr\n0.001515 0.998485 0.249999 Ca\n0.998486 0.001515 0.749999 Ca\n0.640033 0.761124 0.730340 I\n0.941489 0.297644 0.411037 I\n0.297644 0.941489 0.911037 I\n0.238877 0.359968 0.769658 I\n0.761124 0.640032 0.230340 I\n0.702357 0.058511 0.088962 I\n0.058512 0.702357 0.588961 I\n0.359968 0.238877 0.269659 I\n",
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{
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"created_at": "2022-09-04T14:37:08.053580Z",
"updated_at": "2022-09-04T14:37:08.053600Z",
"structure_string": "K4 Nb2 Cu2 Se8\n1.0\n5.603387 0.000000 1.346528\n2.801693 6.717563 0.673265\n0.016425 -0.000000 12.263762\nK Nb Cu Se\n4 2 2 8\ndirect\n0.804821 0.750000 0.390357 K\n0.445179 0.750000 0.109643 K\n0.195180 0.250000 0.609643 K\n0.554822 0.250000 0.890357 K\n0.625001 0.750000 0.750000 Nb\n0.375000 0.250000 0.250000 Nb\n0.875001 0.250000 0.250000 Cu\n0.125001 0.750000 0.750000 Cu\n0.455343 0.460789 0.366604 Se\n0.178053 0.039211 0.366604 Se\n0.544658 0.539210 0.633395 Se\n0.217264 0.960789 0.866604 Se\n0.916133 0.539210 0.866604 Se\n0.821948 0.960789 0.633395 Se\n0.083868 0.460789 0.133395 Se\n0.782737 0.039211 0.133396 Se\n",
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{
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"created_at": "2022-09-04T14:38:16.021822Z",
"updated_at": "2022-09-04T14:38:16.021846Z",
"structure_string": "Rb4 B4 S12\n1.0\n5.799129 -0.018156 0.000000\n-2.031175 6.729397 0.000000\n0.000000 0.000000 11.837633\nRb B S\n4 4 12\ndirect\n0.207315 0.258816 0.421094 Rb\n0.792684 0.741184 0.578906 Rb\n0.707315 0.258816 0.078906 Rb\n0.292684 0.741184 0.921094 Rb\n0.666377 0.703319 0.230466 B\n0.166377 0.703319 0.269534 B\n0.333623 0.296681 0.769534 B\n0.833623 0.296681 0.730466 B\n0.335813 0.063552 0.678669 S\n0.835813 0.063552 0.821330 S\n0.664186 0.936448 0.321330 S\n0.337148 0.805031 0.405225 S\n0.662851 0.194969 0.594774 S\n0.837148 0.805031 0.094774 S\n0.346617 0.547194 0.193549 S\n0.153383 0.452806 0.693549 S\n0.653383 0.452806 0.806451 S\n0.846617 0.547194 0.306451 S\n0.164186 0.936448 0.178669 S\n0.162851 0.194969 0.905225 S\n",
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{
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"created_at": "2022-09-04T14:37:40.793899Z",
"updated_at": "2022-09-04T14:37:40.793917Z",
"structure_string": "Mg16 B2 Pt8\n1.0\n7.513573 0.000000 4.337963\n2.504524 7.083865 4.337963\n0.000000 0.000000 8.675927\nMg B Pt\n16 2 8\ndirect\n0.675128 0.675128 0.074872 Mg\n0.074872 0.074872 0.675128 Mg\n-0.000000 0.500000 0.500000 Mg\n0.925128 0.324872 0.324872 Mg\n0.324871 0.925128 0.324872 Mg\n0.074872 0.675128 0.675129 Mg\n0.675128 0.074872 0.675128 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.500000 Mg\n0.324872 0.324872 0.925129 Mg\n0.324871 0.925128 0.925129 Mg\n0.925128 0.324872 0.925128 Mg\n0.074872 0.675128 0.074872 Mg\n0.500000 0.500000 0.500000 Mg\n0.925127 0.925128 0.324872 Mg\n0.675128 0.074872 0.074872 Mg\n0.625000 0.625000 0.625000 B\n0.375000 0.375000 0.375000 B\n0.274766 0.675702 0.274766 Pt\n0.725233 0.725234 0.725234 Pt\n0.725234 0.324298 0.725234 Pt\n0.324298 0.725234 0.725234 Pt\n0.675702 0.274766 0.274766 Pt\n0.274766 0.274766 0.274766 Pt\n0.274766 0.274766 0.675702 Pt\n0.725233 0.725234 0.324298 Pt\n",
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{
"id": "jvasp-120454",
"created_at": "2022-09-04T14:38:38.239878Z",
"updated_at": "2022-09-04T14:38:38.239900Z",
"structure_string": "Yb6 Al7 Cu16\n1.0\n7.513841 -0.000000 4.338118\n2.504614 7.084117 4.338118\n-0.000000 -0.000000 8.676236\nYb Al Cu\n6 7 16\ndirect\n0.716716 0.716717 0.283284 Yb\n0.283283 0.716717 0.283284 Yb\n0.716716 0.283284 0.283284 Yb\n0.283283 0.283284 0.716717 Yb\n0.716716 0.283284 0.716717 Yb\n0.283283 0.716717 0.716717 Yb\n0.500000 0.000000 0.000000 Al\n-0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n-0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.329143 0.012573 0.329143 Cu\n0.329143 0.329143 0.012573 Cu\n0.670857 0.670858 0.670858 Cu\n0.987427 0.670858 0.670858 Cu\n0.670857 0.987428 0.670858 Cu\n0.670857 0.670858 0.987428 Cu\n0.122192 0.122192 0.122192 Cu\n0.877808 0.366577 0.877809 Cu\n0.122192 0.633424 0.122192 Cu\n0.122192 0.122192 0.633424 Cu\n0.877807 0.877808 0.877809 Cu\n0.366576 0.877808 0.877809 Cu\n0.012572 0.329143 0.329143 Cu\n0.877807 0.877808 0.366577 Cu\n0.633423 0.122192 0.122192 Cu\n0.329143 0.329143 0.329143 Cu\n",
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{
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"structure_string": "U2 P4 S12\n1.0\n6.886763 -0.000000 0.000000\n0.000000 6.886763 0.000000\n0.000000 0.000000 9.739793\nU P S\n2 4 12\ndirect\n0.000000 0.000000 0.750000 U\n0.000000 0.000000 0.250000 U\n0.062164 0.344306 0.500000 P\n0.937835 0.655694 0.500000 P\n0.344306 0.937835 0.000000 P\n0.655694 0.062164 0.000000 P\n0.780895 0.688041 0.324675 S\n0.311959 0.780895 0.824674 S\n0.688041 0.219104 0.824674 S\n0.219104 0.311959 0.324675 S\n0.831126 0.820551 0.000000 S\n0.168874 0.179449 0.000000 S\n0.820551 0.168874 0.500000 S\n0.780895 0.688041 0.675325 S\n0.688041 0.219104 0.175325 S\n0.219104 0.311959 0.675325 S\n0.179449 0.831126 0.500000 S\n0.311959 0.780895 0.175325 S\n",
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{
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"created_at": "2022-09-04T14:36:56.666911Z",
"updated_at": "2022-09-04T14:36:56.666935Z",
"structure_string": "Li8 B16 O28\n1.0\n8.447627 -0.140883 0.000000\n-2.020229 8.203714 0.000000\n-3.213699 -4.031416 6.693435\nLi B O\n8 16 28\ndirect\n0.001672 0.986739 0.683750 Li\n0.067923 0.251672 0.514933 Li\n0.736740 0.552990 0.485068 Li\n0.302991 0.317923 0.316251 Li\n0.501672 0.817923 0.014933 Li\n0.802991 0.486740 0.985068 Li\n0.236740 0.751672 0.183749 Li\n0.567923 0.052991 0.816251 Li\n0.555498 0.112086 0.332030 B\n0.780056 0.223468 0.667970 B\n0.862086 0.030056 0.056588 B\n0.973468 0.805498 0.943413 B\n0.362086 0.305498 0.832031 B\n0.055498 0.723468 0.443413 B\n0.473468 0.530056 0.167970 B\n0.280056 0.612086 0.556588 B\n0.130342 0.387680 0.921420 B\n0.958923 0.380342 0.242662 B\n0.137681 0.716261 0.757339 B\n0.458923 0.216261 0.578581 B\n0.630342 0.708923 0.742662 B\n0.966262 0.887680 0.257339 B\n0.637681 0.880342 0.421419 B\n0.466262 0.208923 0.078581 B\n0.408000 0.163617 0.885452 O\n0.513873 0.910677 0.287575 O\n0.976299 0.763873 0.103195 O\n0.660678 0.873103 0.896805 O\n0.623104 0.226299 0.712426 O\n0.476299 0.373103 0.212426 O\n0.123103 0.410677 0.396805 O\n0.160678 0.263873 0.787575 O\n0.499820 0.499820 -0.000000 O\n0.249820 0.749820 0.500000 O\n0.278166 0.522548 0.114549 O\n0.013873 0.726298 0.603196 O\n0.913617 0.528166 0.255618 O\n0.016225 0.875506 0.423576 O\n0.413617 0.158000 0.385452 O\n0.778166 0.663617 0.755618 O\n0.908000 0.022548 0.244383 O\n0.772549 0.028166 0.614549 O\n0.516226 0.092650 0.140719 O\n0.951931 0.375506 0.859281 O\n0.842650 0.201931 0.076424 O\n0.125506 0.766225 0.923576 O\n0.342650 0.266225 0.640720 O\n0.451931 0.592649 0.576425 O\n-0.000180 -0.000180 -0.000000 O\n0.625506 0.701930 0.359281 O\n0.272548 0.657999 0.744383 O\n0.749820 0.249820 0.500000 O\n",
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"created_at": "2022-09-04T14:35:56.535629Z",
"updated_at": "2022-09-04T14:35:56.535657Z",
"structure_string": "Sr4 Li4 Co4 F24\n1.0\n5.202844 0.000000 -0.184147\n0.000000 8.663208 0.000000\n0.028578 0.000000 10.249571\nSr Li Co F\n4 4 4 24\ndirect\n0.253280 0.283541 0.500287 Sr\n0.746719 0.783541 -0.000287 Sr\n0.253280 0.216459 0.000287 Sr\n0.746720 0.716459 0.499713 Sr\n0.284290 0.918701 0.740088 Li\n0.715710 0.418701 0.759912 Li\n0.715710 0.081299 0.259912 Li\n0.284289 0.581299 0.240088 Li\n0.783361 0.418043 0.251684 Co\n0.216639 0.918043 0.248316 Co\n0.783361 0.081957 0.751684 Co\n0.216639 0.581957 0.748316 Co\n0.072139 0.092563 0.649546 F\n0.491118 0.547258 0.638263 F\n0.391676 0.774943 0.351225 F\n0.508881 0.452742 0.361737 F\n0.009587 0.456542 0.639448 F\n0.072139 0.407437 0.149546 F\n0.608323 0.225057 0.648774 F\n0.009587 0.043458 0.139448 F\n0.363902 0.421542 0.847116 F\n0.990412 0.543458 0.360551 F\n0.879637 0.249553 0.354967 F\n0.636097 0.578458 0.152884 F\n0.990412 0.956542 0.860551 F\n0.491118 0.952742 0.138263 F\n0.636098 0.921542 0.652884 F\n0.363902 0.078458 0.347116 F\n0.120363 0.750448 0.645033 F\n0.508882 0.047258 0.861737 F\n0.879637 0.250448 0.854967 F\n0.927861 0.907437 0.350454 F\n0.120363 0.749553 0.145033 F\n0.391677 0.725058 0.851225 F\n0.927861 0.592564 0.850454 F\n0.608323 0.274943 0.148774 F\n",
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"created_at": "2022-09-04T14:38:48.730813Z",
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"structure_string": "Cr8 Co3 Ni1 S16\n1.0\n6.887475 -0.000000 0.000000\n-3.443738 5.616626 2.007859\n-0.000000 -0.042118 11.930733\nCr Co Ni S\n8 3 1 16\ndirect\n0.999636 0.499272 0.001093 Cr\n0.500173 0.500347 0.499481 Cr\n0.750770 0.001538 0.249208 Cr\n0.249904 -0.000192 0.750595 Cr\n0.750770 0.500023 0.249208 Cr\n0.249904 0.499501 0.750595 Cr\n0.249254 0.500023 0.249208 Cr\n0.749598 0.499501 0.750595 Cr\n0.687455 0.874911 0.937634 Co\n0.187528 0.875055 0.437417 Co\n0.812493 0.124985 0.562523 Co\n0.312490 0.124980 0.062531 Ni\n0.883097 0.744460 0.872443 S\n0.383233 0.744697 0.372069 S\n0.883097 0.266192 0.872443 S\n0.383233 0.266467 0.372069 S\n0.122321 0.744643 0.633037 S\n0.622211 0.744422 0.133368 S\n0.139316 0.255716 0.627885 S\n0.377780 0.255561 0.866659 S\n0.616399 0.255716 0.627885 S\n0.116698 0.255587 0.127716 S\n0.616399 0.732799 0.627885 S\n0.116698 0.733394 0.127716 S\n0.861464 0.744697 0.372069 S\n0.877832 0.255663 0.366506 S\n0.638890 0.255587 0.127716 S\n0.361364 0.744460 0.872443 S\n",
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"elements": [
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],
"chemical_system": "Co-Cr-Ni-S",
"density": 4.184454550230225,
"density_atomic": 0.06059093166546616,
"volume": 462.11535671036097,
"volume_molar": 9.93901330524073,
"formula_full": "Cr8 Co3 Ni1 S16",
"formula_reduced": "Cr8Co3NiS16",
"formula_anonymous": "AB3C8D16",
"energy_above_hull": 3.619634796428572,
"spacegroup": 160
},
{
"id": "jvasp-29543",
"created_at": "2022-09-04T14:38:01.590556Z",
"updated_at": "2022-09-04T14:38:01.590583Z",
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],
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"formula_full": "Cd2 Sb4 Se6 Br4",
"formula_reduced": "CdSb2Se3Br2",
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},
{
"id": "jvasp-57651",
"created_at": "2022-09-04T14:38:35.676936Z",
"updated_at": "2022-09-04T14:38:35.676965Z",
"structure_string": "Nd10 Ge6\n1.0\n4.645219 -8.045756 0.000000\n4.645219 8.045756 -0.000000\n-0.000000 -0.000000 6.183964\nNd Ge\n10 6\ndirect\n0.296171 -0.000000 0.749999 Nd\n-0.000000 0.703829 0.250000 Nd\n0.296171 0.296171 0.250000 Nd\n0.703829 0.703829 0.749999 Nd\n-0.000000 0.296171 0.749999 Nd\n0.703829 -0.000000 0.250000 Nd\n0.666667 0.333333 0.749999 Nd\n0.333333 0.666667 0.250000 Nd\n0.333333 0.666667 0.749999 Nd\n0.666667 0.333333 0.250000 Nd\n0.653061 -0.000000 0.749999 Ge\n-0.000000 0.346939 0.250000 Ge\n0.653061 0.653061 0.250000 Ge\n0.346939 0.346939 0.749999 Ge\n-0.000000 0.653061 0.749999 Ge\n0.346939 -0.000000 0.250000 Ge\n",
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"elements": [
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],
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"density": 6.747374373377427,
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"formula_full": "Nd10 Ge6",
"formula_reduced": "Nd5Ge3",
"formula_anonymous": "A3B5",
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}