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{
"id": "jvasp-42516",
"created_at": "2022-09-04T14:38:00.927596Z",
"updated_at": "2022-09-04T14:38:00.927615Z",
"structure_string": "Li2 Mn3 Cu1 O8\n1.0\n5.820336 0.042374 0.029964\n2.946866 5.019372 0.029964\n2.946866 1.701374 4.722322\nLi Mn Cu O\n2 3 1 8\ndirect\n0.119622 0.119621 0.119621 Li\n0.497917 0.497914 0.497914 Li\n0.003953 0.499670 0.499670 Mn\n0.499672 0.003951 0.499670 Mn\n0.499672 0.499670 0.003951 Mn\n0.882632 0.882628 0.882627 Cu\n0.261879 0.261878 0.261878 O\n0.250399 0.250396 0.710583 O\n0.250399 0.710583 0.250396 O\n0.710585 0.250396 0.250396 O\n0.291634 0.745968 0.745968 O\n0.745971 0.291630 0.745968 O\n0.745971 0.745968 0.291630 O\n0.739720 0.739717 0.739716 O\n",
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{
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"structure_string": "Nd2 Cr2 S4 O2\n1.0\n6.039188 -0.005630 0.019295\n4.910482 3.515534 0.019295\n0.013897 0.004455 7.921517\nNd Cr S O\n2 2 4 2\ndirect\n0.265484 0.265483 0.292413 Nd\n0.734518 0.734515 0.707586 Nd\n0.000001 -0.000001 0.500000 Cr\n0.500000 0.499999 -0.000001 Cr\n0.135580 0.135577 0.971090 S\n0.455772 0.455769 0.698788 S\n0.544231 0.544229 0.301211 S\n0.864423 0.864421 0.028909 S\n0.834644 0.834641 0.439509 O\n0.165358 0.165356 0.560491 O\n",
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],
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"density_atomic": 0.05938261573837198,
"volume": 168.39945286442105,
"volume_molar": 10.141252090565288,
"formula_full": "Nd2 Cr2 S4 O2",
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"formula_anonymous": "ABCD2",
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{
"id": "jvasp-109875",
"created_at": "2022-09-04T14:37:58.886195Z",
"updated_at": "2022-09-04T14:37:58.886229Z",
"structure_string": "Rb2 Cu1 Au1 Cl6\n1.0\n6.096746 -0.000000 3.519958\n2.032249 5.748067 3.519958\n-0.000000 -0.000000 7.039916\nRb Cu Au Cl\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Au\n0.742891 0.257110 0.257110 Cl\n0.257110 0.257110 0.742891 Cl\n0.257110 0.742891 0.742891 Cl\n0.257110 0.742891 0.257110 Cl\n0.742891 0.257110 0.742891 Cl\n0.742891 0.742891 0.257110 Cl\n",
"nsites": 10,
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],
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"density_atomic": 0.040533359365038546,
"volume": 246.71036787109614,
"volume_molar": 14.857245622711224,
"formula_full": "Rb2 Cu1 Au1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-97809",
"created_at": "2022-09-04T14:37:41.312200Z",
"updated_at": "2022-09-04T14:37:41.312211Z",
"structure_string": "Zn6 B14 Cl2 O26\n1.0\n7.441320 -0.004019 4.310332\n2.482598 7.014981 4.310332\n-0.005689 -0.004019 8.599545\nZn B Cl O\n6 14 2 26\ndirect\n0.471649 0.472979 0.034311 Zn\n0.472980 0.034311 0.471648 Zn\n0.972980 0.971648 0.534310 Zn\n0.534311 0.972979 0.971648 Zn\n0.971649 0.534311 0.972979 Zn\n0.034311 0.471648 0.472979 Zn\n0.747423 0.747827 0.253869 B\n0.747828 0.253869 0.747422 B\n0.253870 0.747423 0.747827 B\n0.753870 0.247827 0.247423 B\n0.573519 0.573586 0.267179 B\n0.247423 0.753869 0.247827 B\n0.073519 0.767179 0.073586 B\n0.073586 0.073519 0.767179 B\n0.602627 0.602626 0.602626 B\n0.102627 0.102627 0.102627 B\n0.573586 0.267179 0.573519 B\n0.267179 0.573519 0.573586 B\n0.247828 0.247423 0.753869 B\n0.767179 0.073586 0.073519 B\n0.266525 0.266525 0.266525 Cl\n0.766525 0.766525 0.766524 Cl\n0.935745 0.701382 0.254445 O\n0.435745 0.754445 0.201382 O\n0.201382 0.435745 0.754445 O\n0.191170 0.610367 0.434500 O\n0.110367 0.691169 0.934500 O\n0.934500 0.110367 0.691169 O\n0.691170 0.934500 0.110367 O\n0.754445 0.201382 0.435744 O\n0.701382 0.254445 0.935744 O\n0.445087 0.605382 0.765306 O\n0.605382 0.765306 0.445087 O\n0.765306 0.445087 0.605381 O\n0.265306 0.105382 0.945087 O\n0.105382 0.945087 0.265306 O\n0.945087 0.265306 0.105381 O\n0.989032 0.989031 0.989030 O\n0.750834 0.598679 0.214575 O\n0.598679 0.214576 0.750834 O\n0.214576 0.750834 0.598678 O\n0.098679 0.250834 0.714575 O\n0.250834 0.714576 0.098679 O\n0.714576 0.098679 0.250834 O\n0.610367 0.434500 0.191169 O\n0.434500 0.191169 0.610367 O\n0.254445 0.935745 0.701382 O\n0.489031 0.489031 0.489031 O\n",
"nsites": 48,
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"elements": [
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],
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"density": 3.8097479302556887,
"density_atomic": 0.10684563385314799,
"volume": 449.24624684217525,
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"formula_full": "Zn6 B14 Cl2 O26",
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"formula_anonymous": "AB3C7D13",
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},
{
"id": "jvasp-109165",
"created_at": "2022-09-04T14:37:59.305113Z",
"updated_at": "2022-09-04T14:37:59.305130Z",
"structure_string": "Li1 Bi3 Cl2 O4\n1.0\n6.634985 0.045503 0.000000\n-4.394194 4.971534 0.000000\n-0.000000 -0.000000 5.487204\nLi Bi Cl O\n1 3 2 4\ndirect\n0.696080 0.303919 0.500000 Li\n0.149609 0.850390 -0.000000 Bi\n0.841144 0.158855 -0.000000 Bi\n0.345352 0.654646 0.500000 Bi\n0.495357 0.504642 -0.000000 Cl\n0.987017 0.012981 0.500000 Cl\n0.494235 0.001518 0.750739 O\n-0.001518 0.505764 0.249260 O\n-0.001518 0.505764 0.750739 O\n0.494235 0.001518 0.249260 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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],
"chemical_system": "Bi-Cl-Li-O",
"density": 7.010490451598221,
"density_atomic": 0.054915374751654034,
"volume": 182.098365807816,
"volume_molar": 10.966219910606393,
"formula_full": "Li1 Bi3 Cl2 O4",
"formula_reduced": "LiBi3(ClO2)2",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 1.4313365035,
"spacegroup": 38
},
{
"id": "jvasp-26348",
"created_at": "2022-09-04T14:37:41.760807Z",
"updated_at": "2022-09-04T14:37:41.760837Z",
"structure_string": "Sr2 Bi2 Cl2 O4\n1.0\n5.662214 0.000005 0.000029\n-0.000008 5.227719 -2.406063\n0.000035 -0.017206 6.844751\nSr Bi Cl O\n2 2 2 4\ndirect\n0.249998 0.609980 0.219951 Sr\n0.750002 0.390021 0.780049 Sr\n0.750001 0.083830 0.167655 Bi\n0.250000 0.916171 0.832345 Bi\n0.750000 0.744804 0.489594 Cl\n0.250000 0.255196 0.510406 Cl\n0.500001 0.236275 0.000006 O\n-0.000001 0.236272 0.000001 O\n0.000001 0.763728 -0.000001 O\n0.499998 0.763726 -0.000004 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.974331753439351,
"density_atomic": 0.049413609886964985,
"volume": 202.37339516127804,
"volume_molar": 12.187210717403193,
"formula_full": "Sr2 Bi2 Cl2 O4",
"formula_reduced": "SrBiClO2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.6819543355,
"spacegroup": 63
},
{
"id": "jvasp-35534",
"created_at": "2022-09-04T14:37:41.406236Z",
"updated_at": "2022-09-04T14:37:41.406264Z",
"structure_string": "Pr2 Re2 Si2 C1\n1.0\n-0.000000 -4.097474 -0.000000\n4.445370 -2.048737 -3.467032\n4.438077 -2.048737 3.776313\nPr Re Si C\n2 2 2 1\ndirect\n0.428633 0.838607 0.304128 Pr\n0.571367 0.161394 0.695872 Pr\n0.797230 0.317782 0.087757 Re\n0.202770 0.682219 0.912243 Re\n0.847457 0.601693 0.703394 Si\n0.152544 0.398307 0.296606 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
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],
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"density": 9.099370039852378,
"density_atomic": 0.053097725613782606,
"volume": 131.83238865852675,
"volume_molar": 11.341617160409653,
"formula_full": "Pr2 Re2 Si2 C1",
"formula_reduced": "Pr2Re2Si2C",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 4.740078985714287,
"spacegroup": 12
},
{
"id": "jvasp-23790",
"created_at": "2022-09-04T14:37:53.131855Z",
"updated_at": "2022-09-04T14:37:53.131881Z",
"structure_string": "Sc4 Fe2 B4 Ir10\n1.0\n9.287181 0.000000 0.000000\n0.000000 9.287181 0.000000\n0.000000 -0.000000 3.101706\nSc Fe B Ir\n4 2 4 10\ndirect\n0.176590 0.676590 0.000000 Sc\n0.823410 0.323410 0.000000 Sc\n0.323410 0.176590 0.000000 Sc\n0.676590 0.823410 0.000000 Sc\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.124449 0.375551 0.000000 B\n0.624449 0.124449 0.000000 B\n0.375551 0.875551 0.000000 B\n0.875551 0.624449 0.000000 B\n0.214563 0.928912 0.500001 Ir\n0.500000 0.000000 0.500001 Ir\n0.714563 0.571088 0.500001 Ir\n0.571088 0.285437 0.500001 Ir\n0.428912 0.714563 0.500001 Ir\n0.285437 0.428912 0.500001 Ir\n0.000000 0.500000 0.500001 Ir\n0.928912 0.785437 0.500001 Ir\n0.785437 0.071088 0.500001 Ir\n0.071088 0.214563 0.500001 Ir\n",
"nsites": 20,
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],
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"density": 14.008714510964554,
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{
"id": "jvasp-25783",
"created_at": "2022-09-04T14:37:37.993946Z",
"updated_at": "2022-09-04T14:37:37.993974Z",
"structure_string": "Na4 Ca6 Si6 O20\n1.0\n5.172452 0.000000 -0.000000\n-2.586226 8.161291 -0.410955\n-0.000000 0.004919 11.375659\nNa Ca Si O\n4 6 6 20\ndirect\n0.723688 0.913585 0.034344 Na\n0.189896 0.913585 0.534344 Na\n0.810103 0.086415 0.465656 Na\n0.276311 0.086415 0.965656 Na\n0.085203 0.696480 0.792011 Ca\n0.611277 0.696480 0.292011 Ca\n-0.000000 0.500000 0.500000 Ca\n0.388722 0.303520 0.707989 Ca\n0.914796 0.303520 0.207989 Ca\n0.499999 0.500000 0.000000 Ca\n0.463039 0.302909 0.397195 Si\n0.839869 0.302909 0.897195 Si\n0.536960 0.697091 0.602805 Si\n0.160130 0.697091 0.102805 Si\n0.795182 0.000000 0.750000 Si\n0.204818 0.000000 0.250000 Si\n0.080130 0.087382 0.150379 O\n0.236513 0.544510 0.162303 O\n0.763486 0.455490 0.837697 O\n0.348424 0.864681 0.185351 O\n0.153743 0.310669 0.391313 O\n0.843074 0.689331 0.108688 O\n0.307996 0.544510 0.662303 O\n0.992747 0.912618 0.349622 O\n0.846255 0.689331 0.608688 O\n0.581171 0.282237 0.527351 O\n0.701066 0.282237 0.027351 O\n0.516257 0.864682 0.685351 O\n0.418828 0.717763 0.472649 O\n0.483742 0.135318 0.314650 O\n0.007252 0.087382 0.650379 O\n0.919869 0.912618 0.849622 O\n0.651575 0.135319 0.814650 O\n0.156925 0.310669 0.891313 O\n0.298933 0.717763 0.972649 O\n0.692003 0.455490 0.337697 O\n",
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"elements": [
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],
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"volume": 480.22122774283355,
"volume_molar": 8.033221748353778,
"formula_full": "Na4 Ca6 Si6 O20",
"formula_reduced": "Na2Ca3Si3O10",
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},
{
"id": "jvasp-29471",
"created_at": "2022-09-04T14:37:52.241370Z",
"updated_at": "2022-09-04T14:37:52.241393Z",
"structure_string": "Ag4 Te4 N4 O20\n1.0\n5.373362 -0.000000 0.000000\n0.000000 5.569491 0.000000\n0.000000 0.000000 14.100129\nAg Te N O\n4 4 4 20\ndirect\n0.250000 0.500000 0.613787 Ag\n0.750000 0.500000 0.386213 Ag\n0.250000 0.000000 0.113787 Ag\n0.750000 0.000000 0.886213 Ag\n0.750000 0.000000 0.564055 Te\n0.250000 0.000000 0.435945 Te\n0.250000 0.500000 0.935945 Te\n0.750000 0.500000 0.064055 Te\n0.250000 0.500000 0.255472 N\n0.250000 0.000000 0.755472 N\n0.750000 0.500000 0.744528 N\n0.750000 0.000000 0.244528 N\n0.609168 0.355735 0.788473 O\n0.437225 0.207390 0.523015 O\n0.437225 0.292610 0.023015 O\n0.062774 0.792610 0.523015 O\n0.250000 0.000000 0.846330 O\n0.890831 0.644264 0.788473 O\n0.750000 0.000000 0.153670 O\n0.062774 0.707389 0.023015 O\n0.250000 0.500000 0.346330 O\n0.390831 0.644264 0.211527 O\n0.609168 0.144264 0.288473 O\n0.390831 0.855735 0.711527 O\n0.109169 0.355735 0.211527 O\n0.562774 0.707389 0.976985 O\n0.562774 0.792610 0.476985 O\n0.890831 0.855735 0.288473 O\n0.109169 0.144264 0.711527 O\n0.937225 0.292610 0.976985 O\n0.750000 0.500000 0.653670 O\n0.937225 0.207390 0.476985 O\n",
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"volume": 421.97302788123983,
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"formula_full": "Ag4 Te4 N4 O20",
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{
"id": "jvasp-57059",
"created_at": "2022-09-04T14:37:42.489015Z",
"updated_at": "2022-09-04T14:37:42.489042Z",
"structure_string": "Nd6 Si4 Cl2 O16\n1.0\n6.440728 -0.000000 -0.000000\n-3.220364 7.010874 -1.042852\n-0.000000 0.005594 8.826300\nNd Si Cl O\n6 4 2 16\ndirect\n0.790960 0.370357 0.171152 Nd\n0.420603 0.629642 0.328848 Nd\n0.579398 0.370357 0.671152 Nd\n0.923382 -0.000000 0.750000 Nd\n0.209040 0.629642 0.828848 Nd\n0.076618 -0.000000 0.250000 Nd\n0.896063 0.683863 0.475113 Si\n0.787800 0.683863 0.975113 Si\n0.212200 0.316136 0.024887 Si\n0.103937 0.316136 0.524887 Si\n0.474354 -0.000000 0.750000 Cl\n0.525646 -0.000000 0.250000 Cl\n0.266423 0.308545 0.843745 O\n0.679539 0.474538 0.418607 O\n0.904713 0.287566 0.645441 O\n0.795000 0.474538 0.918607 O\n0.794438 0.846357 0.468561 O\n0.617147 0.712433 0.854559 O\n0.382853 0.287566 0.145441 O\n0.095287 0.712433 0.354559 O\n0.205000 0.525461 0.081393 O\n0.948081 0.153643 0.031439 O\n0.320461 0.525461 0.581393 O\n0.042121 0.308545 0.343745 O\n0.733577 0.691454 0.156255 O\n0.957879 0.691454 0.656255 O\n0.051919 0.846356 0.968561 O\n0.205563 0.153642 0.531439 O\n",
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"formula_full": "Nd6 Si4 Cl2 O16",
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{
"id": "jvasp-26392",
"created_at": "2022-09-04T14:37:59.754157Z",
"updated_at": "2022-09-04T14:37:59.754167Z",
"structure_string": "Y1 Bi2 I1 O4\n1.0\n3.940704 0.000000 0.000000\n-0.000000 3.940704 -0.000000\n0.000000 -0.000000 9.639782\nY Bi I O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.741966 Bi\n0.500000 0.500000 0.258034 Bi\n0.000000 0.000000 0.500000 I\n0.000000 0.500000 0.857776 O\n0.000000 0.500000 0.142224 O\n0.500000 0.000000 0.857776 O\n0.500000 0.000000 0.142224 O\n",
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}
]
}