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{
"count": 55712,
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"results": [
{
"id": "jvasp-29573",
"created_at": "2022-09-04T14:37:32.469925Z",
"updated_at": "2022-09-04T14:37:32.469951Z",
"structure_string": "Tl4 Cu4 P4 Se12\n1.0\n7.661949 -0.013176 0.000000\n-0.045342 8.651862 0.000000\n0.000000 0.000000 9.247349\nTl Cu P Se\n4 4 4 12\ndirect\n0.457105 0.745574 0.026223 Tl\n0.542895 0.254425 0.973777 Tl\n0.957105 0.245574 0.473777 Tl\n0.042895 0.754425 0.526223 Tl\n0.819004 0.731383 0.834432 Cu\n0.319004 0.231383 0.665569 Cu\n0.680996 0.768616 0.334432 Cu\n0.180996 0.268617 0.165568 Cu\n0.497981 0.569693 0.604077 P\n0.502019 0.430306 0.395923 P\n0.997981 0.069693 0.895923 P\n0.002019 0.930306 0.104077 P\n0.262174 0.492084 0.730118 Se\n0.762174 0.992084 0.769882 Se\n0.983115 0.311622 0.971283 Se\n0.516885 0.188378 0.471283 Se\n0.258329 0.502253 0.278399 Se\n0.241673 0.997746 0.778399 Se\n0.016885 0.688378 0.028717 Se\n0.237826 0.007916 0.230118 Se\n0.737826 0.507915 0.269882 Se\n0.741672 0.497746 0.721601 Se\n0.758329 0.002253 0.221601 Se\n0.483115 0.811622 0.528717 Se\n",
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{
"id": "jvasp-57632",
"created_at": "2022-09-04T14:37:28.291767Z",
"updated_at": "2022-09-04T14:37:28.291794Z",
"structure_string": "K2 Pr2 Pd2 O6\n1.0\n3.974641 0.000000 0.000000\n-1.987320 6.472343 -1.747191\n0.000000 -0.004180 7.426466\nK Pr Pd O\n2 2 2 6\ndirect\n0.643722 0.287444 0.565306 K\n0.356278 0.712556 0.434694 K\n0.350397 0.700793 0.919142 Pr\n0.649603 0.299206 0.080858 Pr\n0.993717 0.987433 0.231580 Pd\n0.006283 0.012566 0.768421 Pd\n0.167466 0.334932 0.863077 O\n0.152138 0.304277 0.285849 O\n0.506449 0.012898 0.804061 O\n0.847861 0.695723 0.714151 O\n0.832534 0.665068 0.136923 O\n0.493550 0.987102 0.195940 O\n",
"nsites": 12,
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"density": 5.814348877245955,
"density_atomic": 0.06282111033899343,
"volume": 191.0185912863678,
"volume_molar": 9.586173704195136,
"formula_full": "K2 Pr2 Pd2 O6",
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"formula_anonymous": "ABCD3",
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"spacegroup": 12
},
{
"id": "jvasp-28670",
"created_at": "2022-09-04T14:37:32.498257Z",
"updated_at": "2022-09-04T14:37:32.498265Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.223463 -0.000000 -0.000000\n-1.611732 2.791594 -0.000039\n-0.000000 -0.000459 33.597525\nMo W Se S\n2 2 2 6\ndirect\n0.333291 0.666582 0.095798 Mo\n0.666666 0.333335 0.659319 Mo\n0.333374 0.666747 0.466782 W\n0.666667 0.333333 0.281016 W\n0.333342 0.666684 0.710193 Se\n0.333326 0.666653 0.608391 Se\n0.333335 0.666671 0.327589 S\n0.666613 0.333226 0.049510 S\n0.666697 0.333392 0.420212 S\n0.666637 0.333274 0.142125 S\n0.666716 0.333432 0.513371 S\n0.333330 0.666661 0.234444 S\n",
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"density_atomic": 0.03969163733656641,
"volume": 302.33068740011015,
"volume_molar": 15.172316296591848,
"formula_full": "Mo2 W2 Se2 S6",
"formula_reduced": "MoWSeS3",
"formula_anonymous": "ABCD3",
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"spacegroup": 156
},
{
"id": "jvasp-28596",
"created_at": "2022-09-04T14:37:51.210207Z",
"updated_at": "2022-09-04T14:37:51.210242Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.292333 0.000000 -0.000000\n-1.646166 2.851489 -0.001116\n-0.000000 -0.015268 32.595315\nMo W Se S\n2 2 6 2\ndirect\n0.333761 0.667524 0.080090 Mo\n0.665837 0.331676 0.275645 Mo\n0.332888 0.665780 0.471509 W\n0.667578 0.335158 0.675673 W\n0.334452 0.668907 0.727614 Se\n0.666879 0.333762 0.028453 Se\n0.665902 0.331804 0.419525 Se\n0.667279 0.334560 0.131779 Se\n0.666494 0.332989 0.523504 Se\n0.334015 0.668035 0.623671 Se\n0.332670 0.665344 0.322735 S\n0.332228 0.664458 0.228552 S\n",
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"density": 5.955295033015677,
"density_atomic": 0.03921486169051124,
"volume": 306.0064343642355,
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"formula_full": "Mo2 W2 Se6 S2",
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{
"id": "jvasp-46896",
"created_at": "2022-09-04T14:38:02.723060Z",
"updated_at": "2022-09-04T14:38:02.723078Z",
"structure_string": "Li4 V4 O4 F12\n1.0\n5.995988 -0.000000 0.000000\n0.000000 5.995988 0.000000\n0.000000 0.000000 8.124287\nLi V O F\n4 4 4 12\ndirect\n0.245736 0.253912 0.385882 Li\n0.253912 0.754265 0.135882 Li\n0.746089 0.245736 0.635882 Li\n0.754265 0.746089 0.885882 Li\n0.014148 0.264445 0.016646 V\n0.264445 0.985853 0.766646 V\n0.735555 0.014148 0.266646 V\n0.985853 0.735555 0.516646 V\n0.776137 0.969333 0.476287 O\n0.969333 0.223863 0.226287 O\n0.030667 0.776137 0.726287 O\n0.223863 0.030667 0.976287 O\n0.787888 0.462961 0.960636 F\n0.015889 0.221196 0.759546 F\n0.212112 0.537039 0.460636 F\n0.220964 0.490726 0.021036 F\n0.221196 0.984112 0.509545 F\n0.462961 0.212112 0.710636 F\n0.490726 0.779036 0.771036 F\n0.509274 0.220964 0.271036 F\n0.537039 0.787888 0.210636 F\n0.778805 0.015889 0.009545 F\n0.779036 0.509274 0.521036 F\n0.984112 0.778805 0.259545 F\n",
"nsites": 24,
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],
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"density_atomic": 0.08216833271034951,
"volume": 292.08332709636545,
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"formula_full": "Li4 V4 O4 F12",
"formula_reduced": "LiVOF3",
"formula_anonymous": "ABCD3",
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"spacegroup": 76
},
{
"id": "jvasp-29358",
"created_at": "2022-09-04T14:37:58.537774Z",
"updated_at": "2022-09-04T14:37:58.537798Z",
"structure_string": "Y4 Cu4 Pb4 S12\n1.0\n3.930661 0.000000 0.000000\n0.000000 10.257310 0.000000\n0.000000 0.000000 12.987701\nY Cu Pb S\n4 4 4 12\ndirect\n0.750000 0.517486 0.759258 Y\n0.250000 0.482515 0.240742 Y\n0.750000 0.017485 0.740742 Y\n0.250000 0.982515 0.259258 Y\n0.750000 0.235694 0.219605 Cu\n0.250000 0.764306 0.780395 Cu\n0.750000 0.735694 0.280395 Cu\n0.250000 0.264306 0.719605 Cu\n0.750000 0.778075 0.999624 Pb\n0.250000 0.221925 0.000376 Pb\n0.750000 0.278075 0.500376 Pb\n0.250000 0.721925 0.499624 Pb\n0.750000 0.411880 0.106939 S\n0.750000 0.763505 0.673491 S\n0.250000 0.236495 0.326509 S\n0.750000 0.263505 0.826509 S\n0.250000 0.736495 0.173491 S\n0.750000 0.546638 0.382555 S\n0.250000 0.453362 0.617445 S\n0.750000 0.046638 0.117445 S\n0.250000 0.953362 0.882555 S\n0.750000 0.911880 0.393061 S\n0.250000 0.088120 0.606939 S\n0.250000 0.588120 0.893061 S\n",
"nsites": 24,
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"S"
],
"chemical_system": "Cu-Pb-S-Y",
"density": 5.782247729051049,
"density_atomic": 0.04583316929214625,
"volume": 523.638237779741,
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"formula_full": "Y4 Cu4 Pb4 S12",
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},
{
"id": "jvasp-14165",
"created_at": "2022-09-04T14:37:40.566389Z",
"updated_at": "2022-09-04T14:37:40.566408Z",
"structure_string": "Li2 S2 O6 F2\n1.0\n4.726562 -0.055583 0.062294\n-0.069479 5.624531 -0.656692\n0.069479 -0.014102 5.662720\nLi S O F\n2 2 6 2\ndirect\n0.000000 0.808386 0.808387 Li\n0.000000 0.191614 0.191614 Li\n0.711254 0.707851 0.292150 S\n0.288745 0.292150 0.707850 S\n0.232264 0.211125 0.463101 O\n0.767736 0.463102 0.211124 O\n0.195254 0.126079 0.873921 O\n0.804745 0.873922 0.126079 O\n0.232264 0.536899 0.788875 O\n0.767736 0.788876 0.536899 O\n0.373813 0.717744 0.282256 F\n0.626186 0.282256 0.717744 F\n",
"nsites": 12,
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"elements": [
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],
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"density": 2.3398662551138556,
"density_atomic": 0.07975844098556586,
"volume": 150.4542948898873,
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"formula_full": "Li2 S2 O6 F2",
"formula_reduced": "LiSO3F",
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"spacegroup": 12
},
{
"id": "jvasp-29467",
"created_at": "2022-09-04T14:37:56.848001Z",
"updated_at": "2022-09-04T14:37:56.848031Z",
"structure_string": "Bi4 Te4 I4 O12\n1.0\n7.100558 0.000000 0.000000\n0.000000 7.809202 -2.012399\n0.000000 0.032756 9.144858\nBi Te I O\n4 4 4 12\ndirect\n0.133426 0.672709 0.405855 Bi\n0.866574 0.327291 0.594146 Bi\n0.633426 0.827291 0.594145 Bi\n0.366574 0.172710 0.405855 Bi\n0.820261 0.993294 0.261175 Te\n0.179739 0.006706 0.738825 Te\n0.679739 0.493295 0.261175 Te\n0.320261 0.506706 0.738825 Te\n0.659710 0.145802 0.869862 I\n0.840291 0.645802 0.869862 I\n0.340290 0.854198 0.130138 I\n0.159710 0.354198 0.130138 I\n0.879710 0.770782 0.287116 O\n0.506705 0.375001 0.611034 O\n0.651691 0.031341 0.434773 O\n0.151690 0.468660 0.565227 O\n0.120290 0.229218 0.712885 O\n0.006705 0.124999 0.388967 O\n0.348310 0.968659 0.565227 O\n0.993296 0.875001 0.611034 O\n0.620290 0.270782 0.287116 O\n0.848310 0.531341 0.434773 O\n0.493296 0.624999 0.388966 O\n0.379710 0.729218 0.712884 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.04728620409599145,
"volume": 507.54761264574694,
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},
{
"id": "jvasp-54433",
"created_at": "2022-09-04T14:37:39.507082Z",
"updated_at": "2022-09-04T14:37:39.507106Z",
"structure_string": "K2 Te2 O2 F6\n1.0\n0.000000 5.800824 -1.020505\n4.700363 0.000000 0.000000\n0.000000 -1.334707 -7.722524\nK Te O F\n2 2 2 6\ndirect\n0.255710 0.654165 0.631952 K\n0.744289 0.154166 0.368048 K\n0.750868 0.162144 0.849741 Te\n0.249131 0.662144 0.150260 Te\n0.543192 0.074627 0.688176 O\n0.456807 0.574627 0.311824 O\n0.581606 -0.007337 0.060580 F\n0.100476 0.279475 0.139348 F\n0.899523 0.779475 0.860652 F\n0.004733 0.703924 0.342544 F\n-0.004734 0.203924 0.657455 F\n0.418394 0.492662 -0.060579 F\n",
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"volume": 216.96442106122655,
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"formula_full": "K2 Te2 O2 F6",
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"spacegroup": 4
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{
"id": "jvasp-29152",
"created_at": "2022-09-04T14:37:40.985995Z",
"updated_at": "2022-09-04T14:37:40.986014Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.386359 -0.000000 0.000000\n-1.693180 2.932680 -0.000012\n0.000000 -0.000151 36.190690\nTe Mo W Se\n2 2 2 6\ndirect\n0.666659 0.333316 0.416801 Te\n0.666666 0.333331 0.521421 Te\n0.333333 0.666665 0.096399 Mo\n0.666698 0.333395 0.660225 Mo\n0.333328 0.666656 0.469110 W\n0.666645 0.333289 0.277185 W\n0.333311 0.666622 0.323115 Se\n0.333380 0.666759 0.705864 Se\n0.666679 0.333357 0.050754 Se\n0.666653 0.333305 0.142097 Se\n0.333304 0.666611 0.231280 Se\n0.333348 0.666697 0.614497 Se\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.953134891992532,
"density_atomic": 0.0333877157935327,
"volume": 359.41362608353205,
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"formula_full": "Te2 Mo2 W2 Se6",
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"formula_anonymous": "ABCD3",
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"spacegroup": 156
},
{
"id": "jvasp-21880",
"created_at": "2022-09-04T14:37:34.134359Z",
"updated_at": "2022-09-04T14:37:34.134386Z",
"structure_string": "Rb2 U2 Cu2 S6\n1.0\n3.936696 0.000000 -0.000000\n-1.968348 7.229971 -0.000000\n-0.000000 0.000000 10.204110\nRb U Cu S\n2 2 2 6\ndirect\n0.259253 0.518505 0.250000 Rb\n0.740747 0.481495 0.750000 Rb\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.463200 0.926399 0.750000 Cu\n0.536801 0.073601 0.250000 Cu\n0.378452 0.756905 0.556971 S\n0.621548 0.243095 0.443029 S\n0.621548 0.243095 0.056971 S\n0.057293 0.114588 0.750000 S\n0.942707 0.885412 0.250000 S\n0.378452 0.756905 0.943029 S\n",
"nsites": 12,
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],
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"density_atomic": 0.04131784671750897,
"volume": 290.4313983747572,
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"formula_full": "Rb2 U2 Cu2 S6",
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"spacegroup": 63
},
{
"id": "jvasp-42082",
"created_at": "2022-09-04T14:37:39.515515Z",
"updated_at": "2022-09-04T14:37:39.515537Z",
"structure_string": "K2 P2 Au2 Se6\n1.0\n-6.069460 -3.638826 0.027270\n-6.069460 3.638826 0.027270\n3.434581 0.000000 -7.422577\nK P Au Se\n2 2 2 6\ndirect\n0.301709 0.301709 0.253322 K\n0.698291 0.698291 0.746678 K\n0.977405 0.977405 0.350039 P\n0.022595 0.022595 0.649961 P\n0.738850 0.261152 -0.000000 Au\n0.261152 0.738850 -0.000000 Au\n0.781941 0.781941 0.194774 Se\n0.824545 0.332477 0.328600 Se\n0.332477 0.824545 0.328600 Se\n0.667523 0.175455 0.671401 Se\n0.175455 0.667523 0.671401 Se\n0.218060 0.218060 0.805226 Se\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.03667659701033092,
"volume": 327.18411679851016,
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"formula_full": "K2 P2 Au2 Se6",
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"formula_anonymous": "ABCD3",
"energy_above_hull": 1.150550195,
"spacegroup": 12
}
]
}