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{
"id": "mp-23167",
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"structure_string": "Tl1 Cl1\n1.0\n3.900812 0.000000 0.000000\n0.000000 3.900812 0.000000\n0.000000 0.000000 3.900812\nTl Cl\n1 1\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cl\n",
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{
"id": "mp-1078805",
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"structure_string": "Sm2 Sb4 Pd2\n1.0\n4.504800 0.000000 0.000000\n0.000000 4.504800 0.000000\n0.000000 0.000000 9.666846\nSm Sb Pd\n2 4 2\ndirect\n0.000000 0.500000 0.745756 Sm\n0.500000 0.000000 0.254244 Sm\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.342867 Sb\n0.500000 0.000000 0.657133 Sb\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.500000 Pd\n",
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{
"id": "mp-555871",
"created_at": "2022-09-04T14:47:20.918653Z",
"structure_string": "Na8 Cu4 Sb4 S12\n1.0\n17.245425 0.000000 0.000000\n0.000000 5.867195 0.000000\n0.000000 3.193488 6.266588\nNa Cu Sb S\n8 4 4 12\ndirect\n0.038402 0.846222 0.309659 Na\n0.538402 0.153778 0.190341 Na\n0.113254 0.564667 0.882361 Na\n0.613254 0.435333 0.617639 Na\n0.886746 0.435333 0.117639 Na\n0.386746 0.564667 0.382361 Na\n0.961598 0.153778 0.690341 Na\n0.461598 0.846222 0.809659 Na\n0.212301 0.881199 0.100439 Cu\n0.287699 0.881199 0.600439 Cu\n0.787699 0.118801 0.899561 Cu\n0.712301 0.118801 0.399561 Cu\n0.173931 0.254919 0.518348 Sb\n0.826069 0.745081 0.481652 Sb\n0.326069 0.254919 0.018348 Sb\n0.673931 0.745081 0.981652 Sb\n0.195884 0.709586 0.460121 S\n0.943089 0.658032 0.694913 S\n0.612797 0.924849 0.626614 S\n0.556911 0.658032 0.194913 S\n0.304116 0.709586 0.960121 S\n0.695884 0.290414 0.039879 S\n0.112797 0.075151 0.873386 S\n0.056911 0.341968 0.305087 S\n0.443089 0.341968 0.805087 S\n0.804116 0.290414 0.539879 S\n0.887203 0.924849 0.126614 S\n0.387203 0.075151 0.373386 S\n",
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"formula_full": "Na8 Cu4 Sb4 S12",
"formula_reduced": "Na2CuSbS3",
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},
{
"id": "mp-1225643",
"created_at": "2022-09-04T14:47:20.921865Z",
"structure_string": "Er2 Ga3 Ni1\n1.0\n2.162482 5.073292 0.000000\n-2.162482 5.073292 0.000000\n0.000000 4.754560 5.170408\nEr Ga Ni\n2 3 1\ndirect\n0.456611 0.456611 0.295568 Er\n0.547548 0.547548 0.701750 Er\n0.148920 0.148920 0.310633 Ga\n0.175621 0.175621 0.880017 Ga\n0.837344 0.837344 0.094612 Ga\n0.833956 0.833956 0.717420 Ni\n",
"nsites": 6,
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"density": 8.817038939987873,
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"formula_full": "Er2 Ga3 Ni1",
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"updated_at": "2021-11-28T01:38:07.934000Z",
"spacegroup": 8
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{
"id": "mp-766385",
"created_at": "2022-09-04T14:47:20.925491Z",
"structure_string": "Li5 V12 O32\n1.0\n3.640113 6.776004 0.000000\n-3.640113 6.776004 0.000000\n0.000000 3.736172 11.574122\nLi V O\n5 12 32\ndirect\n0.124555 0.124555 0.683996 Li\n0.625377 0.625377 0.684370 Li\n0.376678 0.872431 0.316157 Li\n0.872431 0.376678 0.316157 Li\n0.087208 0.087208 0.051647 Li\n0.837347 0.837347 0.806633 V\n0.339776 0.339776 0.803646 V\n0.546586 0.046166 0.463243 V\n0.046166 0.546586 0.463243 V\n0.276721 0.276721 0.079396 V\n0.772321 0.772321 0.079614 V\n0.727145 0.228274 0.919487 V\n0.228274 0.727145 0.919487 V\n0.953549 0.953549 0.537494 V\n0.453377 0.453377 0.536693 V\n0.658988 0.159384 0.196793 V\n0.159384 0.658988 0.196793 V\n0.119742 0.618761 0.826219 O\n0.618761 0.119742 0.826219 O\n0.233698 0.233698 0.954674 O\n0.734075 0.734075 0.952598 O\n0.840684 0.840684 0.460367 O\n0.340952 0.340952 0.460223 O\n0.764307 0.764307 0.720958 O\n0.263582 0.263582 0.722161 O\n0.524219 0.025775 0.327232 O\n0.025775 0.524219 0.327232 O\n0.931881 0.431984 0.562379 O\n0.431984 0.931881 0.562379 O\n0.565989 0.065196 0.071699 O\n0.065196 0.565989 0.071699 O\n0.334174 0.836200 0.810071 O\n0.836200 0.334174 0.810071 O\n0.162752 0.162752 0.182494 O\n0.664965 0.664965 0.189300 O\n0.435197 0.435197 0.930545 O\n0.936100 0.936100 0.927912 O\n0.067886 0.067886 0.437882 O\n0.568014 0.568014 0.437957 O\n0.974225 0.974225 0.673298 O\n0.473784 0.473784 0.673528 O\n0.736723 0.235049 0.278530 O\n0.235049 0.736723 0.278530 O\n0.658768 0.159262 0.539804 O\n0.159262 0.658768 0.539804 O\n0.257433 0.777988 0.046142 O\n0.777988 0.257433 0.046142 O\n0.881451 0.881451 0.174729 O\n0.381777 0.381777 0.172546 O\n",
"nsites": 49,
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"elements": [
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],
"chemical_system": "Li-O-V",
"density": 3.3677900564399006,
"density_atomic": 0.08582019740465216,
"volume": 570.9611662737075,
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"formula_full": "Li5 V12 O32",
"formula_reduced": "Li5V12O32",
"formula_anonymous": "A5B12C32",
"energy": -392.63253268,
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"spacegroup": 8
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{
"id": "mp-1234729",
"created_at": "2022-09-04T14:47:20.928474Z",
"structure_string": "Mg1 Al4 H12 O12\n1.0\n-4.675817 2.983021 4.480347\n5.499057 -2.577809 5.529528\n4.181162 2.079988 -5.942737\nMg Al H O\n1 4 12 12\ndirect\n0.698587 0.785357 0.668734 Mg\n0.423152 0.905086 0.261867 Al\n0.498756 0.149713 0.665906 Al\n0.995558 0.599442 0.620613 Al\n0.049914 0.310581 0.363975 Al\n0.921573 0.937590 0.511674 H\n0.900110 0.951468 0.165319 H\n0.639514 0.504915 0.919572 H\n0.446474 0.516487 0.127354 H\n0.177854 0.671053 0.457612 H\n0.881358 0.288828 0.568138 H\n0.338372 0.191642 0.248449 H\n0.709006 0.784119 0.913857 H\n0.447626 0.945281 0.950384 H\n0.451059 0.207680 0.965977 H\n0.136791 0.364295 0.106131 H\n0.885927 0.581385 0.881567 H\n0.826383 0.938947 0.559091 O\n0.063415 0.085383 0.370157 O\n0.516560 0.407043 0.717057 O\n0.571635 0.538924 0.329753 O\n0.033603 0.557818 0.400596 O\n0.045132 0.386980 0.628101 O\n0.487799 0.151233 0.386284 O\n0.416183 0.900209 0.496678 O\n0.342293 0.848475 0.946888 O\n0.576772 0.163564 0.976395 O\n0.978054 0.271090 0.053741 O\n0.024224 0.666451 0.903881 O\n",
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],
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"density": 2.2506743395062534,
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"volume": 248.13506679634443,
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"formula_full": "Mg1 Al4 H12 O12",
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"energy": -172.79712193,
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{
"id": "mp-1443382",
"created_at": "2022-09-04T14:47:20.946389Z",
"structure_string": "Re2 W2 O12\n1.0\n5.382505 0.000000 0.000000\n0.000000 5.329795 0.000000\n0.000000 5.328423 7.579973\nRe W O\n2 2 12\ndirect\n0.000000 0.500000 0.000000 Re\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.500000 W\n0.500000 0.000000 0.000000 W\n0.281916 0.750906 0.525953 O\n0.781916 0.249094 0.974047 O\n0.718084 0.249094 0.474047 O\n0.218084 0.750906 0.025953 O\n0.223635 0.308245 0.474023 O\n0.723635 0.691755 0.025977 O\n0.776365 0.691755 0.525977 O\n0.276365 0.308245 0.974023 O\n0.494278 0.199572 0.747364 O\n0.994278 0.800428 0.752636 O\n0.005722 0.199572 0.247364 O\n0.505722 0.800428 0.252636 O\n",
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"formula_full": "Re2 W2 O12",
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{
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"structure_string": "Li1 Rh1 F6\n1.0\n4.813700 -2.582744 0.000000\n4.813700 2.582744 0.000000\n3.427954 0.000000 4.253399\nLi Rh F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Rh\n0.360243 0.761618 0.118462 F\n0.761618 0.118462 0.360243 F\n0.881538 0.639757 0.238382 F\n0.118462 0.360243 0.761618 F\n0.238382 0.881538 0.639757 F\n0.639757 0.238382 0.881538 F\n",
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"formula_full": "Li1 Rh1 F6",
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{
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"created_at": "2022-09-04T14:47:20.950271Z",
"structure_string": "Ti6 Fe10 O24\n1.0\n5.532788 0.000000 0.000000\n0.854792 7.529645 0.000000\n0.045202 0.004127 10.280761\nTi Fe O\n6 10 24\ndirect\n0.289971 0.142849 0.495161 Ti\n0.797749 0.644961 0.255256 Ti\n0.202251 0.355039 0.744744 Ti\n0.286255 0.142809 0.999610 Ti\n0.710029 0.857151 0.504839 Ti\n0.713745 0.857191 0.000390 Ti\n0.703363 0.356680 0.002766 Fe\n0.790687 0.649693 0.750672 Fe\n0.205270 0.849916 0.747513 Fe\n0.296637 0.643320 0.997234 Fe\n0.710739 0.354165 0.500583 Fe\n0.788692 0.148652 0.749355 Fe\n0.211308 0.851348 0.250645 Fe\n0.289261 0.645835 0.499417 Fe\n0.794730 0.150084 0.252487 Fe\n0.209313 0.350307 0.249328 Fe\n0.647360 0.598957 0.924057 O\n0.008164 0.249997 0.912020 O\n0.162837 0.588742 0.826384 O\n0.160769 0.107993 0.670289 O\n0.351553 0.909527 0.930853 O\n0.515512 0.752860 0.649014 O\n0.482748 0.257175 0.850612 O\n0.651287 0.087147 0.567228 O\n0.654923 0.606251 0.412892 O\n0.846529 0.894394 0.838847 O\n0.862579 0.410378 0.682764 O\n0.015866 0.239532 0.401874 O\n0.984134 0.760468 0.598126 O\n0.137421 0.589622 0.317236 O\n0.153471 0.105606 0.161153 O\n0.345077 0.393749 0.587108 O\n0.348713 0.912853 0.432772 O\n0.517252 0.742825 0.149388 O\n0.484488 0.247140 0.350986 O\n0.648447 0.090473 0.069147 O\n0.839231 0.892007 0.329711 O\n0.837163 0.411258 0.173616 O\n0.991836 0.750003 0.087980 O\n0.352640 0.401043 0.075943 O\n",
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"formula_full": "Ti6 Fe10 O24",
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{
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"structure_string": "Na4 Ga22 O34\n1.0\n22.989381 0.000000 0.000000\n0.000000 5.960157 0.000000\n0.000000 2.970878 5.182542\nNa Ga O\n4 22 34\ndirect\n0.250000 0.292624 0.139089 Na\n0.250000 0.619743 0.502586 Na\n0.750000 0.380257 0.497414 Na\n0.750000 0.707376 0.860911 Na\n0.109018 0.335051 0.332091 Ga\n0.390982 0.335051 0.332091 Ga\n0.974335 0.166378 0.167033 Ga\n0.824761 0.164229 0.172036 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.675239 0.164229 0.172036 Ga\n0.389931 0.837645 0.329415 Ga\n0.525665 0.166378 0.167033 Ga\n0.110069 0.837645 0.329415 Ga\n0.389420 0.333258 0.833421 Ga\n0.110580 0.333258 0.833421 Ga\n0.889420 0.666742 0.166579 Ga\n0.610580 0.666742 0.166579 Ga\n0.889931 0.162355 0.670585 Ga\n0.610069 0.162355 0.670585 Ga\n0.324761 0.835771 0.827964 Ga\n0.175239 0.835771 0.827964 Ga\n0.025665 0.833622 0.832967 Ga\n0.474335 0.833622 0.832967 Ga\n0.890982 0.664949 0.667909 Ga\n0.609018 0.664949 0.667909 Ga\n0.553510 0.343224 0.345648 O\n0.946490 0.343224 0.345648 O\n0.347214 0.013718 0.480166 O\n0.152786 0.013718 0.480166 O\n0.750000 0.249808 0.196542 O\n0.849205 0.496559 0.501700 O\n0.650795 0.496559 0.501700 O\n0.945924 0.810675 0.344144 O\n0.349205 0.503441 0.498300 O\n0.150795 0.503441 0.498300 O\n0.554076 0.810675 0.344144 O\n0.441817 0.165313 0.163967 O\n0.058183 0.165313 0.163967 O\n0.348831 0.485913 0.009815 O\n0.151169 0.485913 0.009815 O\n0.446440 0.657447 0.188317 O\n0.053560 0.657447 0.188317 O\n0.343585 0.009364 0.006140 O\n0.156415 0.009364 0.006140 O\n0.843585 0.990636 0.993860 O\n0.656415 0.990636 0.993860 O\n0.946440 0.342553 0.811683 O\n0.553560 0.342553 0.811683 O\n0.651169 0.514087 0.990185 O\n0.848831 0.514087 0.990185 O\n0.558183 0.834687 0.836033 O\n0.445924 0.189325 0.655856 O\n0.054076 0.189325 0.655856 O\n0.941817 0.834687 0.836033 O\n0.250000 0.750192 0.803458 O\n0.847214 0.986282 0.519834 O\n0.652786 0.986282 0.519834 O\n0.446490 0.656776 0.654352 O\n0.053510 0.656776 0.654352 O\n",
"nsites": 60,
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"elements": [
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"Ga",
"O"
],
"chemical_system": "Ga-Na-O",
"density": 5.0739938494670564,
"density_atomic": 0.08449352760488284,
"volume": 710.113563734468,
"volume_molar": 7.127339727323663,
"formula_full": "Na4 Ga22 O34",
"formula_reduced": "Na2Ga11O17",
"formula_anonymous": "A2B11C17",
"energy": -371.95995065,
"energy_per_atom": -6.199332510833333,
"energy_above_hull": null,
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"energy_uncorrected": -348.60195065,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0047547,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.871000Z",
"spacegroup": 11
},
{
"id": "mp-1226113",
"created_at": "2022-09-04T14:47:20.958454Z",
"structure_string": "Cu1 H18 Pd1 C4 N4 O11\n1.0\n7.154944 0.000000 0.000000\n0.000000 7.382984 -0.040673\n3.577472 3.654097 7.525077\nCu H Pd C N O\n1 18 1 4 4 11\ndirect\n0.521379 0.500000 0.000000 Cu\n0.783642 0.190142 0.831402 H\n0.387611 0.980510 0.828690 H\n0.615044 0.809858 0.168598 H\n0.216301 0.019490 0.171310 H\n0.010709 0.188940 0.684497 H\n0.304318 0.125247 0.684111 H\n0.695206 0.811060 0.315503 H\n0.988429 0.874753 0.315889 H\n0.826542 0.984715 0.798498 H\n0.375870 0.217143 0.797894 H\n0.625040 0.015285 0.201502 H\n0.173764 0.782857 0.202106 H\n0.788685 0.190124 0.402990 H\n0.813088 0.405730 0.395340 H\n0.191675 0.809876 0.597010 H\n0.208429 0.594270 0.604660 H\n0.962814 0.552321 0.891006 H\n0.853820 0.447679 0.108994 H\n0.000623 0.000000 0.000000 Pd\n0.324024 0.431583 0.348424 C\n0.321185 0.222553 0.346438 C\n0.672449 0.568417 0.651576 C\n0.667623 0.777447 0.653562 C\n0.892140 0.101945 0.806718 N\n0.302069 0.091846 0.805971 N\n0.698857 0.898055 0.193282 N\n0.108040 0.908154 0.194029 N\n0.255415 0.438007 0.494461 O\n0.246066 0.071182 0.491060 O\n0.749876 0.561993 0.505539 O\n0.737126 0.928818 0.508940 O\n0.847589 0.332948 0.320568 O\n0.168158 0.667052 0.679432 O\n0.398107 0.584841 0.194953 O\n0.399941 0.222790 0.191734 O\n0.593060 0.415159 0.805047 O\n0.591676 0.777210 0.808266 O\n0.830408 0.500000 0.000000 O\n",
"nsites": 39,
"nelements": 6,
"elements": [
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"H",
"Pd",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O-Pd",
"density": 1.9504961888651595,
"density_atomic": 0.09784874359929609,
"volume": 398.57435635259975,
"volume_molar": 6.1545407109788615,
"formula_full": "Cu1 H18 Pd1 C4 N4 O11",
"formula_reduced": "CuH18PdC4N4O11",
"formula_anonymous": "ABC4D4E11F18",
"energy": -234.34177614,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.34077614,
"band_gap": 1.1055,
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"is_magnetic": true,
"total_magnetization": 1.0000246,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.573000Z",
"spacegroup": 5
},
{
"id": "mp-1245778",
"created_at": "2022-09-04T14:47:20.227165Z",
"structure_string": "Mg9 Fe2 N8\n1.0\n8.278070 -0.088285 0.211323\n1.179089 4.170670 0.000000\n1.870266 -0.528742 6.731361\nMg Fe N\n9 2 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.084232 0.957884 0.786832 Mg\n0.915768 0.042116 0.213168 Mg\n0.659502 0.670249 0.430998 Mg\n0.340498 0.329751 0.569002 Mg\n0.818674 0.590663 0.955395 Mg\n0.181326 0.409337 0.044605 Mg\n0.665814 0.167093 0.741831 Mg\n0.334186 0.832907 0.258169 Mg\n0.421135 0.789432 0.802115 Fe\n0.578866 0.210568 0.197885 Fe\n0.216434 0.891782 0.014603 N\n0.783566 0.108218 0.985397 N\n0.357860 0.821070 0.579585 N\n0.642140 0.178930 0.420415 N\n0.660093 0.669954 0.739247 N\n0.339907 0.330046 0.260753 N\n0.072539 0.463730 0.749670 N\n0.927461 0.536270 0.250330 N\n",
"nsites": 19,
"nelements": 3,
"elements": [
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"Fe",
"N"
],
"chemical_system": "Fe-Mg-N",
"density": 3.176400170847612,
"density_atomic": 0.08213677142536874,
"volume": 231.32148573996258,
"volume_molar": 7.331844989149407,
"formula_full": "Mg9 Fe2 N8",
"formula_reduced": "Mg9(FeN4)2",
"formula_anonymous": "A2B8C9",
"energy": -110.11815366,
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"updated_at": "2021-11-28T01:38:03.468000Z",
"spacegroup": 12
}
]
}