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{
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{
"id": "mp-1235343",
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"structure_string": "Li1 Er4 Zr4 O14\n1.0\n2.892550 -0.000010 2.045312\n-0.499710 7.875845 12.978471\n-0.446333 0.132589 12.903018\nLi Er Zr O\n1 4 4 14\ndirect\n0.535528 0.243282 0.738934 Li\n0.000097 0.236800 0.013070 Er\n0.954992 0.004271 0.518127 Er\n0.985422 0.730228 0.527026 Er\n0.021033 0.519036 0.470392 Er\n0.952589 0.968406 0.055267 Zr\n0.983412 0.532534 0.975696 Zr\n0.049000 0.268541 0.456848 Zr\n0.987517 0.744196 0.011974 Zr\n0.182124 0.983660 0.175235 O\n0.300767 0.154025 0.195524 O\n0.209977 0.012121 0.632781 O\n0.224140 0.518908 0.118952 O\n0.347760 0.272378 0.553653 O\n0.260004 0.779535 0.090396 O\n0.829374 0.276809 0.308427 O\n0.661027 0.023595 0.895831 O\n0.744174 0.517493 0.360356 O\n0.836614 0.249677 0.831969 O\n0.756874 0.725146 0.396372 O\n0.223936 0.767362 0.620646 O\n0.718246 0.483960 0.906865 O\n0.735393 0.746966 0.885241 O\n",
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{
"id": "mp-1218627",
"created_at": "2022-09-04T14:41:17.954288Z",
"structure_string": "Sr3 La1 Cr2 Mo2 O12\n1.0\n5.599739 0.000000 0.000000\n0.000000 5.727288 0.000000\n0.000000 0.031424 7.990599\nSr La Cr Mo O\n3 1 2 2 12\ndirect\n0.000000 0.000370 0.755150 Sr\n0.500000 0.503767 0.246295 Sr\n0.000000 0.991698 0.244484 Sr\n0.500000 0.503757 0.764727 La\n0.000000 0.498616 0.000183 Cr\n0.500000 0.001308 0.500126 Cr\n0.000000 0.500431 0.499169 Mo\n0.500000 0.001345 0.002555 Mo\n0.000000 0.438981 0.251185 O\n0.500000 0.927621 0.746813 O\n0.000000 0.557373 0.749198 O\n0.500000 0.059924 0.253881 O\n0.251110 0.256406 0.538138 O\n0.746899 0.739125 0.023219 O\n0.748890 0.256406 0.538138 O\n0.253101 0.739125 0.023219 O\n0.753780 0.749087 0.471390 O\n0.256066 0.262787 0.960370 O\n0.246220 0.749087 0.471390 O\n0.743934 0.262787 0.960370 O\n",
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"density_atomic": 0.07804298128903292,
"volume": 256.26904136234634,
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"formula_full": "Sr3 La1 Cr2 Mo2 O12",
"formula_reduced": "Sr3LaCr2(MoO6)2",
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"updated_at": "2021-11-28T01:35:07.850000Z",
"spacegroup": 6
},
{
"id": "mp-1234461",
"created_at": "2022-09-04T14:41:18.056896Z",
"structure_string": "Ba2 Mg1 Nb6 N2 O14\n1.0\n9.770703 0.429342 0.020069\n0.498114 9.760711 0.966509\n0.011526 -0.381205 3.976615\nBa Mg Nb N O\n2 1 6 2 14\ndirect\n0.205763 0.010426 0.760839 Ba\n0.810356 0.112823 0.748144 Ba\n0.513044 0.944058 0.255865 Mg\n0.062040 0.305572 0.258496 Nb\n0.233865 0.472042 0.755946 Nb\n0.459566 0.254657 0.247829 Nb\n0.539260 0.699426 0.759644 Nb\n0.728289 0.523686 0.263041 Nb\n0.884034 0.739495 0.761913 Nb\n0.729539 0.577253 0.762359 N\n0.880319 0.378834 0.264199 N\n0.989229 0.884531 0.762464 O\n0.115879 0.293127 0.758266 O\n0.083359 0.595527 0.758582 O\n0.257943 0.415251 0.256161 O\n0.346838 0.099582 0.259383 O\n0.383230 0.597867 0.757606 O\n0.417556 0.290901 0.756337 O\n0.454160 0.891496 0.757588 O\n0.615508 0.119228 0.248363 O\n0.560600 0.719223 0.259397 O\n0.582604 0.403941 0.260923 O\n0.719509 0.857047 0.757546 O\n0.877598 0.690242 0.261173 O\n0.024604 0.119289 0.259634 O\n",
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"formula_full": "Ba2 Mg1 Nb6 N2 O14",
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"updated_at": "2021-11-28T01:35:11.834000Z",
"spacegroup": 6
},
{
"id": "mp-1224567",
"created_at": "2022-09-04T14:41:18.464317Z",
"structure_string": "In10 Sn1 S14\n1.0\n0.000000 0.000000 3.928426\n9.210361 -0.050728 0.000000\n-3.619635 16.889146 0.000000\nIn Sn S\n10 1 14\ndirect\n0.250000 0.523842 0.607175 In\n0.750000 0.475409 0.398400 In\n0.250000 0.565218 0.122105 In\n0.750000 0.423229 0.871817 In\n0.250000 0.819627 0.470229 In\n0.750000 0.167635 0.536095 In\n0.250000 0.146520 0.949620 In\n0.750000 0.858465 0.045604 In\n0.250000 0.312805 0.187884 In\n0.750000 0.683735 0.808311 In\n0.250000 0.961713 0.279694 Sn\n0.250000 0.056452 0.093154 S\n0.750000 0.944245 0.911762 S\n0.250000 0.335730 0.467621 S\n0.750000 0.673452 0.530257 S\n0.250000 0.617348 0.345202 S\n0.750000 0.385702 0.653682 S\n0.250000 0.032462 0.585801 S\n0.750000 0.968403 0.399631 S\n0.250000 0.669178 0.999510 S\n0.750000 0.338388 0.007465 S\n0.250000 0.250017 0.823155 S\n0.750000 0.760996 0.181936 S\n0.250000 0.745049 0.726415 S\n0.750000 0.253578 0.272771 S\n",
"nsites": 25,
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"elements": [
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"chemical_system": "In-S-Sn",
"density": 4.667945580131203,
"density_atomic": 0.0409590647996336,
"volume": 610.3654983895931,
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"formula_full": "In10 Sn1 S14",
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"formula_anonymous": "AB10C14",
"energy": -108.87637254,
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{
"id": "mp-1100583",
"created_at": "2022-09-04T14:41:18.537446Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.902775 0.000000 0.000000\n0.000000 8.446909 0.000000\n0.000000 0.037272 11.796805\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.749947 0.869680 Li\n0.500000 0.242416 0.620077 Li\n0.500000 0.764476 0.384117 Li\n0.000000 0.498764 0.994720 Li\n0.000000 0.996260 0.745619 Li\n0.000000 0.498845 0.503835 Li\n0.500000 0.250996 0.127270 Li\n0.000000 0.999463 0.252111 Li\n0.000000 0.995164 0.501417 Li\n0.000000 0.001573 0.999997 Mn\n0.000000 0.496314 0.252623 Mn\n0.000000 0.505814 0.747591 Co\n0.500000 0.743646 0.124560 Co\n0.500000 0.257499 0.872911 Co\n0.500000 0.764627 0.620837 Co\n0.500000 0.222525 0.383193 Co\n0.500000 0.003027 0.886861 O\n0.500000 0.519066 0.632830 O\n0.500000 0.010152 0.369624 O\n0.000000 0.743243 0.015389 O\n0.000000 0.256232 0.755360 O\n0.000000 0.745264 0.509050 O\n0.500000 0.494603 0.141328 O\n0.000000 0.271396 0.260477 O\n0.500000 0.498448 0.865753 O\n0.500000 0.973785 0.626624 O\n0.500000 0.507528 0.360092 O\n0.000000 0.258275 0.988455 O\n0.000000 0.744164 0.744754 O\n0.000000 0.253256 0.493358 O\n0.500000 0.999858 0.114119 O\n0.000000 0.733374 0.235368 O\n",
"nsites": 32,
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"elements": [
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"O"
],
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"density": 4.150617229837577,
"density_atomic": 0.11063037592091676,
"volume": 289.2514802885145,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.97345928,
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{
"id": "mp-1224634",
"created_at": "2022-09-04T14:41:18.655504Z",
"structure_string": "In9 Ga3 Bi4 S24\n1.0\n0.000000 -3.884257 0.000000\n-20.339767 0.000000 -2.330465\n0.038074 0.000000 -12.598960\nIn Ga Bi S\n9 3 4 24\ndirect\n0.750000 0.127887 0.096008 In\n0.750000 0.628479 0.596180 In\n0.250000 0.370741 0.397864 In\n0.250000 0.871718 0.904123 In\n0.750000 0.024986 0.617622 In\n0.750000 0.525668 0.117395 In\n0.250000 0.475845 0.885450 In\n0.250000 0.974840 0.382354 In\n0.750000 0.413526 0.676377 In\n0.750000 0.916732 0.177625 Ga\n0.250000 0.083183 0.822469 Ga\n0.250000 0.582944 0.322467 Ga\n0.750000 0.204486 0.405674 Bi\n0.750000 0.705425 0.905814 Bi\n0.250000 0.294514 0.093041 Bi\n0.250000 0.794742 0.594241 Bi\n0.750000 0.423110 0.011012 S\n0.750000 0.922953 0.509277 S\n0.250000 0.077638 0.490219 S\n0.250000 0.578873 0.991840 S\n0.750000 0.020109 0.244845 S\n0.750000 0.524445 0.750675 S\n0.250000 0.480518 0.252005 S\n0.250000 0.980081 0.755059 S\n0.750000 0.319313 0.278644 S\n0.750000 0.821511 0.782580 S\n0.250000 0.178665 0.217805 S\n0.250000 0.679738 0.717308 S\n0.750000 0.242415 0.981288 S\n0.750000 0.743044 0.480698 S\n0.250000 0.257571 0.518225 S\n0.250000 0.756949 0.018907 S\n0.750000 0.129144 0.737901 S\n0.750000 0.629306 0.239070 S\n0.250000 0.365297 0.779843 S\n0.250000 0.870943 0.262012 S\n0.750000 0.430582 0.480921 S\n0.750000 0.927556 0.995411 S\n0.250000 0.072374 0.004414 S\n0.250000 0.572149 0.505337 S\n",
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"formula_full": "In9 Ga3 Bi4 S24",
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},
{
"id": "mp-1216512",
"created_at": "2022-09-04T14:41:18.725029Z",
"structure_string": "V9 Ni3 P6\n1.0\n0.000000 0.000000 -3.324824\n-3.084060 -5.310440 0.000000\n-9.264935 5.318453 0.000000\nV Ni P\n9 3 6\ndirect\n0.000000 0.871461 0.873441 V\n0.000000 0.872591 0.129350 V\n0.000000 0.374503 0.621931 V\n0.500000 0.602024 0.002906 V\n0.500000 0.104572 0.501553 V\n0.500000 0.192652 0.207573 V\n0.500000 0.695195 0.707212 V\n0.500000 0.704769 0.293447 V\n0.500000 0.196798 0.787452 V\n0.000000 0.257303 0.001259 Ni\n0.000000 0.759789 0.502326 Ni\n0.000000 0.365623 0.372764 Ni\n0.000000 0.998344 0.339576 P\n0.000000 0.491829 0.837636 P\n0.000000 0.489854 0.169964 P\n0.000000 0.992907 0.662684 P\n0.500000 0.017293 0.001133 P\n0.500000 0.512291 0.487792 P\n",
"nsites": 18,
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"elements": [
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],
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"density": 6.245660387936874,
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"volume": 218.1194581729423,
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"formula_full": "V9 Ni3 P6",
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{
"id": "mp-1221917",
"created_at": "2022-09-04T14:41:18.853836Z",
"structure_string": "Na13 Mn5 Si12 O36\n1.0\n10.398473 0.000000 0.000000\n0.000000 7.494244 0.000000\n0.000000 0.122832 10.419092\nNa Mn Si O\n13 5 12 36\ndirect\n0.743304 0.766826 0.489352 Na\n0.256696 0.766826 0.489352 Na\n0.755903 0.230602 0.990307 Na\n0.244097 0.230602 0.990307 Na\n0.768045 0.267405 0.522164 Na\n0.231955 0.267405 0.522164 Na\n0.733300 0.722434 0.021165 Na\n0.266700 0.722434 0.021165 Na\n0.000000 0.757526 0.249783 Na\n0.500000 0.256515 0.762039 Na\n0.500000 0.254847 0.245767 Na\n0.000000 0.761829 0.751171 Na\n0.500000 0.489642 0.014121 Na\n0.500000 0.748731 0.258818 Mn\n0.000000 0.251948 0.757605 Mn\n0.000000 0.512517 0.521200 Mn\n0.500000 0.025563 0.494430 Mn\n0.000000 0.986457 0.991256 Mn\n0.500000 0.495296 0.527845 Si\n0.000000 0.504062 0.036998 Si\n0.000000 0.001243 0.472376 Si\n0.500000 0.988424 0.981434 Si\n0.769986 0.034988 0.257941 Si\n0.230014 0.034988 0.257941 Si\n0.726059 0.963179 0.761641 Si\n0.273941 0.963179 0.761641 Si\n0.773717 0.469705 0.253542 Si\n0.226283 0.469705 0.253542 Si\n0.732762 0.534021 0.740427 Si\n0.267238 0.534021 0.740427 Si\n0.500000 0.306363 0.455593 O\n0.000000 0.693630 0.959711 O\n0.500000 0.812430 0.076142 O\n0.000000 0.185107 0.550537 O\n0.871292 0.000220 0.377893 O\n0.128708 0.000220 0.377893 O\n0.626586 0.968416 0.886190 O\n0.373414 0.968416 0.886190 O\n0.500000 0.183987 0.039625 O\n0.000000 0.806454 0.540206 O\n0.873492 0.518183 0.134476 O\n0.126508 0.518183 0.134476 O\n0.625990 0.495133 0.623392 O\n0.374010 0.495133 0.623392 O\n0.745623 0.252162 0.244480 O\n0.254377 0.252162 0.244480 O\n0.756684 0.752117 0.732963 O\n0.243316 0.752117 0.732963 O\n0.634659 0.952003 0.313198 O\n0.365341 0.952003 0.313198 O\n0.858906 0.048116 0.816518 O\n0.141094 0.048116 0.816518 O\n0.834789 0.962446 0.127149 O\n0.165211 0.962446 0.127149 O\n0.657085 0.046043 0.633763 O\n0.342915 0.046043 0.633763 O\n0.500000 0.685497 0.445153 O\n0.000000 0.311336 0.967596 O\n0.838911 0.522266 0.388552 O\n0.161089 0.522266 0.388552 O\n0.676620 0.469101 0.876204 O\n0.323380 0.469101 0.876204 O\n0.639485 0.563992 0.213821 O\n0.360515 0.563992 0.213821 O\n0.865511 0.450940 0.686159 O\n0.134489 0.450940 0.686159 O\n",
"nsites": 66,
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"volume": 811.9462310736212,
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"formula_full": "Na13 Mn5 Si12 O36",
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"spacegroup": 6
},
{
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"created_at": "2022-09-04T14:41:23.013581Z",
"structure_string": "Cs1 Ag1 Br3\n1.0\n-0.003471 -5.494831 -0.002843\n-5.497825 -0.001625 -0.001137\n-0.001353 -0.002313 -5.494481\nCs Ag Br\n1 1 3\ndirect\n0.994011 0.000431 0.001464 Cs\n0.484736 0.499160 0.495339 Ag\n0.486964 0.999292 0.494715 Br\n0.984850 0.502902 0.502975 Br\n0.489436 0.498215 0.995506 Br\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Ag-Br-Cs",
"density": 4.806819244203732,
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"volume": 165.98610336405272,
"volume_molar": 19.9918335732447,
"formula_full": "Cs1 Ag1 Br3",
"formula_reduced": "CsAgBr3",
"formula_anonymous": "ABC3",
"energy": -14.846985030000004,
"energy_per_atom": -2.969397006000001,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:18.482000Z",
"spacegroup": 6
},
{
"id": "mp-977012",
"created_at": "2022-09-04T14:41:19.176946Z",
"structure_string": "H6 Pb1 C1 Br3 N1\n1.0\n6.059680 0.000000 0.000000\n0.000000 6.038531 0.000000\n0.000000 0.007679 6.128174\nH Pb C Br N\n6 1 1 3 1\ndirect\n0.862101 0.781742 0.968190 H\n0.000000 0.822214 0.198636 H\n0.851944 0.174905 0.061619 H\n0.000000 0.130659 0.811715 H\n0.148056 0.174905 0.061619 H\n0.137899 0.781742 0.968190 H\n0.500000 0.524734 0.477994 Pb\n0.000000 0.102689 0.988520 C\n0.500000 0.569972 0.972748 Br\n0.000000 0.565148 0.512708 Br\n0.500000 0.033462 0.440736 Br\n0.000000 0.859394 0.032465 N\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Br-C-H-N-Pb",
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"density_atomic": 0.05351421602120954,
"volume": 224.23948050073244,
"volume_molar": 11.253347629372385,
"formula_full": "H6 Pb1 C1 Br3 N1",
"formula_reduced": "H6PbCBr3N",
"formula_anonymous": "ABCD3E6",
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"updated_at": "2021-11-28T01:35:27.600000Z",
"spacegroup": 6
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{
"id": "mp-1216350",
"created_at": "2022-09-04T14:41:19.363551Z",
"structure_string": "Y6 Cu15 P16\n1.0\n4.104368 0.000000 0.000000\n0.000000 7.157429 0.000000\n0.000000 2.358577 19.458173\nY Cu P\n6 15 16\ndirect\n0.500000 0.392113 0.319226 Y\n0.000000 0.893521 0.316681 Y\n0.500000 0.605355 0.682965 Y\n0.000000 0.111391 0.681854 Y\n0.000000 0.999920 0.000207 Y\n0.500000 0.499980 0.000568 Y\n0.000000 0.634267 0.100755 Cu\n0.500000 0.133527 0.100796 Cu\n0.000000 0.365781 0.899173 Cu\n0.500000 0.866302 0.899356 Cu\n0.000000 0.519836 0.429054 Cu\n0.500000 0.029278 0.422694 Cu\n0.000000 0.482811 0.577923 Cu\n0.500000 0.970450 0.571081 Cu\n0.500000 0.240145 0.784122 Cu\n0.000000 0.741452 0.782200 Cu\n0.500000 0.758940 0.217084 Cu\n0.000000 0.260621 0.217497 Cu\n0.000000 0.845397 0.480429 Cu\n0.500000 0.617790 0.517654 Cu\n0.000000 0.186717 0.521402 Cu\n0.500000 0.303810 0.587378 P\n0.000000 0.802482 0.597556 P\n0.500000 0.702895 0.403468 P\n0.000000 0.196159 0.405551 P\n0.500000 0.194238 0.914575 P\n0.000000 0.694628 0.913746 P\n0.500000 0.805219 0.086334 P\n0.000000 0.305432 0.086547 P\n0.000000 0.586800 0.233609 P\n0.500000 0.088834 0.232115 P\n0.000000 0.412216 0.767099 P\n0.500000 0.914101 0.766323 P\n0.500000 0.455674 0.161626 P\n0.000000 0.955736 0.158625 P\n0.500000 0.545945 0.841576 P\n0.000000 0.040946 0.839021 P\n",
"nsites": 37,
"nelements": 3,
"elements": [
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"P"
],
"chemical_system": "Cu-P-Y",
"density": 5.758274006181996,
"density_atomic": 0.06472861614370307,
"volume": 571.6173495484104,
"volume_molar": 9.303676053617973,
"formula_full": "Y6 Cu15 P16",
"formula_reduced": "Y6Cu15P16",
"formula_anonymous": "A6B15C16",
"energy": -199.5890536,
"energy_per_atom": -5.394298745945946,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:17.188000Z",
"spacegroup": 6
},
{
"id": "mp-1232705",
"created_at": "2022-09-04T14:41:19.528098Z",
"structure_string": "Cr4 Ag4 S8\n1.0\n2.942015 1.769991 0.863523\n-5.822440 6.981577 5.474997\n-0.024232 -3.471879 7.149165\nCr Ag S\n4 4 8\ndirect\n0.999784 0.497288 0.503108 Cr\n0.499159 0.752983 0.246481 Cr\n0.999757 0.997267 0.003087 Cr\n0.499150 0.252983 0.746429 Cr\n0.999513 0.154096 0.304619 Ag\n0.499082 0.403690 0.059601 Ag\n0.999523 0.654095 0.804659 Ag\n0.499099 0.903703 0.559550 Ag\n0.998449 0.269852 0.542069 S\n0.498946 0.523113 0.296919 S\n0.998464 0.769834 0.042119 S\n0.498928 0.023105 0.796882 S\n0.000363 0.230974 0.960252 S\n0.500511 0.483914 0.716684 S\n0.000373 0.730988 0.460292 S\n0.500498 0.983915 0.216649 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Ag",
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],
"chemical_system": "Ag-Cr-S",
"density": 5.063822870221421,
"density_atomic": 0.054456839515503834,
"volume": 293.81066074252817,
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"formula_full": "Cr4 Ag4 S8",
"formula_reduced": "CrAgS2",
"formula_anonymous": "ABC2",
"energy": -94.70928742,
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"updated_at": "2021-11-28T01:35:15.278000Z",
"spacegroup": 6
}
]
}