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{
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"structure_string": "Zr2 In2 Cu2 S8\n1.0\n-3.675684 3.738183 5.371190\n3.675684 -3.738183 5.371190\n3.675684 3.738183 -5.371190\nZr In Cu S\n2 2 2 8\ndirect\n0.000000 0.500000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.374159 0.124159 0.250000 Cu\n0.625841 0.875841 0.750000 Cu\n0.246281 0.754904 0.491377 S\n0.763527 0.754904 0.008623 S\n0.756999 0.754233 0.497234 S\n0.756999 0.259765 0.002766 S\n0.753719 0.245096 0.508623 S\n0.236473 0.245096 0.991377 S\n0.243001 0.245767 0.502766 S\n0.243001 0.740235 0.997234 S\n",
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{
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},
{
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"structure_string": "V2 Cu1 O6\n1.0\n1.786884 4.696690 0.000000\n-1.786884 4.696690 0.000000\n0.000000 1.959002 6.367641\nV Cu O\n2 1 6\ndirect\n0.795260 0.795260 0.169074 V\n0.204740 0.204740 0.830926 V\n0.000000 0.000000 0.500000 Cu\n0.956194 0.956194 0.241889 O\n0.043806 0.043806 0.758111 O\n0.650297 0.650297 0.390547 O\n0.349703 0.349703 0.609453 O\n0.701046 0.701046 0.923850 O\n0.298954 0.298954 0.076150 O\n",
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"formula_full": "V2 Cu1 O6",
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"spacegroup": 12
},
{
"id": "mp-1237215",
"created_at": "2022-09-04T14:40:58.859749Z",
"structure_string": "H16 C4 N16 O4\n1.0\n4.622357 0.000000 0.000000\n-1.967005 7.335651 0.000000\n-0.275837 -3.162061 10.923610\nH C N O\n16 4 16 4\ndirect\n0.779447 0.629416 0.068960 H\n0.220553 0.370584 0.931040 H\n0.299266 0.229703 0.687042 H\n0.700734 0.770297 0.312958 H\n0.584376 0.149905 0.090361 H\n0.415624 0.850095 0.909639 H\n0.855884 0.300621 0.060739 H\n0.144116 0.699379 0.939261 H\n0.986267 0.447401 0.319392 H\n0.013733 0.552599 0.680608 H\n0.542846 0.770227 0.071952 H\n0.457154 0.229773 0.928048 H\n0.312577 0.617045 0.404570 H\n0.687423 0.382955 0.595430 H\n0.102858 0.145654 0.838692 H\n0.897142 0.854346 0.161308 H\n0.301434 0.566239 0.217042 C\n0.698566 0.433761 0.782958 C\n0.215450 0.070988 0.387259 C\n0.784550 0.929012 0.612741 C\n0.206358 0.020871 0.263779 N\n0.793642 0.979129 0.736221 N\n0.408504 0.319044 0.770023 N\n0.591496 0.680956 0.229977 N\n0.608249 0.250563 0.344199 N\n0.391751 0.749437 0.655801 N\n0.294307 0.264033 0.873558 N\n0.705693 0.735967 0.126442 N\n0.463893 0.214210 0.438632 N\n0.536107 0.785790 0.561368 N\n0.013106 0.025908 0.558073 N\n0.986894 0.974092 0.441927 N\n0.453611 0.134030 0.239249 N\n0.546389 0.865970 0.760751 N\n0.188117 0.545449 0.321699 N\n0.811883 0.454551 0.678301 N\n0.163742 0.488876 0.111480 O\n0.836258 0.511124 0.888520 O\n0.684331 0.188517 0.020980 O\n0.315669 0.811483 0.979020 O\n",
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"formula_full": "H16 C4 N16 O4",
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"updated_at": "2021-11-28T01:35:01.780000Z",
"spacegroup": 2
},
{
"id": "mp-559405",
"created_at": "2022-09-04T14:40:58.867856Z",
"structure_string": "Rb1 U2 Sb1 S8\n1.0\n5.589775 3.978322 0.000000\n-5.589775 3.978322 0.000000\n0.000000 2.020122 7.562528\nRb U Sb S\n1 2 1 8\ndirect\n0.541433 0.541433 0.839828 Rb\n0.423506 0.923010 0.306638 U\n0.923010 0.423506 0.306638 U\n0.991845 0.991845 0.032712 Sb\n0.216123 0.515746 0.524464 S\n0.702603 0.032267 0.533196 S\n0.744412 0.226972 0.061590 S\n0.696110 0.696110 0.231744 S\n0.032267 0.702603 0.533196 S\n0.189272 0.189272 0.228638 S\n0.515746 0.216123 0.524464 S\n0.226972 0.744412 0.061590 S\n",
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"elements": [
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],
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"density": 4.639763942862039,
"density_atomic": 0.0356771370233905,
"volume": 336.34985879423584,
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"formula_full": "Rb1 U2 Sb1 S8",
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"energy": -76.59201771000001,
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"spacegroup": 8
},
{
"id": "mp-1183346",
"created_at": "2022-09-04T14:40:58.867926Z",
"structure_string": "Ba2 Ca6\n1.0\n4.044745 -7.005704 0.000000\n4.044745 7.005704 0.000000\n0.000000 0.000000 6.645696\nBa Ca\n2 6\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.163842 0.327684 0.250000 Ca\n0.672316 0.836158 0.250000 Ca\n0.163842 0.836158 0.250000 Ca\n0.836158 0.672316 0.750000 Ca\n0.327684 0.163842 0.750000 Ca\n0.836158 0.163842 0.750000 Ca\n",
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{
"id": "mp-1043583",
"created_at": "2022-09-04T14:40:58.845096Z",
"structure_string": "Mg2 W8 O12\n1.0\n1.615825 -5.400189 0.000000\n1.615825 5.400189 0.000000\n0.000000 0.000000 16.721756\nMg W O\n2 8 12\ndirect\n0.328254 0.671746 0.750000 Mg\n0.671746 0.328254 0.250000 Mg\n0.128436 0.871564 0.053213 W\n0.625669 0.374331 0.637727 W\n0.871564 0.128436 0.946787 W\n0.374331 0.625669 0.362273 W\n0.128436 0.871564 0.446787 W\n0.871564 0.128436 0.553213 W\n0.374331 0.625669 0.137727 W\n0.625669 0.374331 0.862273 W\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.998929 0.001071 0.847036 O\n0.001071 0.998929 0.152964 O\n0.001071 0.998929 0.347036 O\n0.998929 0.001071 0.652964 O\n0.279827 0.720173 0.873583 O\n0.720173 0.279827 0.126417 O\n0.720173 0.279827 0.373583 O\n0.279827 0.720173 0.626417 O\n0.715430 0.284570 0.750000 O\n0.284570 0.715430 0.250000 O\n",
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{
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"structure_string": "Ni4 P8 H104 C32 S16 N8 O8\n1.0\n10.278453 0.000000 -1.801770\n0.000000 13.815360 0.000000\n-0.183528 0.000000 15.015934\nNi P H C S N O\n4 8 104 32 16 8 8\ndirect\n0.006747 0.290434 0.279462 Ni\n0.506747 0.209566 0.779462 Ni\n0.993253 0.709566 0.720538 Ni\n0.493253 0.790434 0.220538 Ni\n0.958553 0.087507 0.204134 P\n0.458553 0.412493 0.704134 P\n0.041447 0.912493 0.795866 P\n0.541447 0.587507 0.295866 P\n0.043178 0.502134 0.325224 P\n0.543178 0.997866 0.825224 P\n0.956822 0.497866 0.674776 P\n0.456822 0.002134 0.174776 P\n0.124654 0.045282 0.961629 H\n0.624654 0.454718 0.461629 H\n0.875346 0.954718 0.038371 H\n0.375346 0.545282 0.538371 H\n0.112915 0.103030 0.059659 H\n0.612915 0.396970 0.559659 H\n0.887085 0.896970 0.940341 H\n0.387085 0.603030 0.440341 H\n0.260023 0.089700 0.031589 H\n0.760023 0.410300 0.531589 H\n0.739977 0.910300 0.968411 H\n0.239977 0.589700 0.468411 H\n0.767509 0.621323 0.425749 H\n0.267509 0.878677 0.925749 H\n0.232491 0.378677 0.574251 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H\n0.177838 0.189420 0.893001 H\n0.677838 0.310580 0.393001 H\n0.822162 0.810580 0.106999 H\n0.322162 0.689420 0.606999 H\n0.198168 0.347765 0.977143 H\n0.698168 0.152235 0.477143 H\n0.801832 0.652235 0.022857 H\n0.301832 0.847765 0.522857 H\n0.321360 0.265134 0.026678 H\n0.821360 0.234866 0.526678 H\n0.678640 0.734866 0.973322 H\n0.178640 0.765134 0.473322 H\n0.184627 0.286083 0.079359 H\n0.684627 0.213917 0.579359 H\n0.815373 0.713917 0.920641 H\n0.315373 0.786083 0.420641 H\n0.108469 0.618482 0.227526 H\n0.608469 0.881518 0.727526 H\n0.891531 0.381518 0.772474 H\n0.391531 0.118482 0.272474 H\n0.935899 0.619708 0.223120 H\n0.435899 0.880292 0.723120 H\n0.064101 0.380292 0.776880 H\n0.564101 0.119708 0.276880 H\n0.997933 0.561640 0.074274 H\n0.497933 0.938360 0.574274 H\n0.002067 0.438360 0.925726 H\n0.502067 0.061640 0.425726 H\n0.909928 0.472500 0.123714 H\n0.409928 0.027500 0.623714 H\n0.090072 0.527500 0.876286 H\n0.590072 0.972500 0.376286 H\n0.081836 0.462500 0.133599 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