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"nsites": 160,
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"elements": [
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"chemical_system": "F-K-N-O-S",
"density": 2.2930994836325214,
"density_atomic": 0.0629904906401762,
"volume": 2540.065942873444,
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"formula_full": "K16 S32 N16 O64 F32",
"formula_reduced": "KS2N(O2F)2",
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"energy": -944.37389105,
"energy_per_atom": -5.9023368190625,
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"updated_at": "2021-11-28T01:34:40.433000Z",
"spacegroup": 61
},
{
"id": "mp-1247602",
"created_at": "2022-09-04T14:43:18.400453Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O96\n1.0\n10.869111 0.000943 -0.002231\n0.001321 15.237402 -0.000925\n-0.002205 -0.000652 10.736634\nSr Ca Ti Mn O\n4 28 4 28 96\ndirect\n0.015410 0.124662 0.498199 Sr\n0.485280 0.376611 0.001797 Sr\n0.234452 0.377227 0.247301 Sr\n0.268157 0.124485 0.254892 Sr\n0.017947 0.124672 0.994386 Ca\n0.022952 0.625167 0.495614 Ca\n0.022758 0.625198 0.996210 Ca\n0.523175 0.124801 0.495837 Ca\n0.523899 0.124931 0.994890 Ca\n0.522923 0.625243 0.495267 Ca\n0.522782 0.625137 0.995768 Ca\n0.478438 0.374918 0.506288 Ca\n0.478862 0.873242 0.004119 Ca\n0.477746 0.875012 0.505502 Ca\n0.977415 0.375962 0.003596 Ca\n0.976566 0.375884 0.504802 Ca\n0.976809 0.873946 0.003815 Ca\n0.977109 0.874077 0.504360 Ca\n0.227047 0.375839 0.743677 Ca\n0.228612 0.872544 0.246099 Ca\n0.227261 0.874100 0.744739 Ca\n0.728845 0.375078 0.247036 Ca\n0.727656 0.374687 0.744708 Ca\n0.727511 0.874920 0.246013 Ca\n0.727314 0.875269 0.744864 Ca\n0.273618 0.124519 0.753862 Ca\n0.272770 0.625352 0.253540 Ca\n0.273359 0.625436 0.754426 Ca\n0.766344 0.124799 0.252948 Ca\n0.772270 0.125052 0.756062 Ca\n0.772648 0.625117 0.254410 Ca\n0.772539 0.624948 0.754811 Ca\n0.996974 0.997034 0.249543 Ti\n0.250472 0.997778 0.997690 Ti\n0.249168 0.250296 0.996603 Ti\n0.995898 0.252267 0.249896 Ti\n0.000055 0.999403 0.750604 Mn\n0.999443 0.502008 0.250855 Mn\n0.999643 0.500376 0.749733 Mn\n0.501184 0.998412 0.251569 Mn\n0.501739 0.000141 0.749827 Mn\n0.502025 0.502183 0.250897 Mn\n0.500485 0.500993 0.747940 Mn\n0.252228 0.998679 0.501725 Mn\n0.249408 0.502474 0.997021 Mn\n0.250125 0.501133 0.502327 Mn\n0.748413 0.998626 0.999483 Mn\n0.748105 0.999302 0.501257 Mn\n0.751939 0.501338 0.000865 Mn\n0.749916 0.500563 0.500448 Mn\n0.251647 0.250370 0.503395 Mn\n0.250243 0.748825 0.998390 Mn\n0.250577 0.749835 0.500377 Mn\n0.749946 0.250128 0.000011 Mn\n0.748043 0.250260 0.501518 Mn\n0.750289 0.750029 0.000129 Mn\n0.749827 0.749780 0.500110 Mn\n0.999845 0.250338 0.750493 Mn\n0.000432 0.748592 0.250676 Mn\n0.999740 0.749842 0.749885 Mn\n0.502500 0.249329 0.251940 Mn\n0.501406 0.248674 0.747958 Mn\n0.500287 0.750181 0.250443 Mn\n0.500656 0.750033 0.749929 Mn\n0.105242 0.266621 0.105095 O\n0.104514 0.271286 0.605992 O\n0.104654 0.770631 0.103281 O\n0.104027 0.770347 0.603009 O\n0.608987 0.266380 0.107353 O\n0.604088 0.269701 0.601973 O\n0.604249 0.770260 0.103282 O\n0.604007 0.770337 0.603017 O\n0.398361 0.232375 0.398723 O\n0.395498 0.230481 0.889209 O\n0.395964 0.729468 0.397013 O\n0.396562 0.729036 0.896648 O\n0.885843 0.235223 0.391763 O\n0.895717 0.230975 0.897748 O\n0.896052 0.728977 0.397322 O\n0.896148 0.729689 0.897093 O\n0.140839 0.237065 0.362122 O\n0.142775 0.231605 0.851780 O\n0.146549 0.729156 0.353124 O\n0.146036 0.729111 0.852554 O\n0.646013 0.229583 0.354737 O\n0.645835 0.230099 0.853187 O\n0.646221 0.729425 0.353105 O\n0.645984 0.729401 0.853021 O\n0.361750 0.263349 0.141260 O\n0.353850 0.269451 0.648536 O\n0.354887 0.770312 0.146389 O\n0.354159 0.770302 0.647097 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O\n0.759559 0.874028 0.461369 O\n0.759526 0.874540 0.959787 O\n",
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"elements": [
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],
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"density": 4.424887277266685,
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"volume_molar": 6.692740630233454,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O96",
"formula_reduced": "SrCa7TiMn7O24",
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"energy": -1244.23106492,
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"updated_at": "2021-11-28T01:36:05.420000Z",
"spacegroup": 1
},
{
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{
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{
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{
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{
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"elements": [
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],
"chemical_system": "As-C-H-Si",
"density": 0.9369229202395986,
"density_atomic": 0.07663832501738053,
"volume": 2087.7282999558533,
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"formula_full": "Si12 As4 H108 C36",
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"updated_at": "2021-11-28T01:36:08.617000Z",
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},
{
"id": "mp-728527",
"created_at": "2022-09-04T14:43:18.754163Z",
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"elements": [
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},
{
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0.603786 0.562398 Cd\n0.396214 0.873186 0.062398 Cd\n0.603786 0.373186 0.062398 Cd\n0.896214 0.126814 0.062398 Cd\n0.103786 0.626814 0.062398 Cd\n0.607189 0.363377 0.428548 Cd\n0.392811 0.863377 0.428548 Cd\n0.107189 0.636623 0.428548 Cd\n0.892811 0.136623 0.428548 Cd\n0.863377 0.107189 0.928548 Cd\n0.136623 0.607189 0.928548 Cd\n0.363377 0.892811 0.928548 Cd\n0.636623 0.392811 0.928548 Cd\n0.392811 0.636623 0.571452 Cd\n0.607189 0.136623 0.571452 Cd\n0.892811 0.363377 0.571452 Cd\n0.107189 0.863377 0.571452 Cd\n0.136623 0.892811 0.071452 Cd\n0.863377 0.392811 0.071452 Cd\n0.636623 0.107189 0.071452 Cd\n0.363377 0.607189 0.071452 Cd\n0.112218 0.131783 0.320564 Cd\n0.887782 0.631783 0.320564 Cd\n0.612218 0.868217 0.320564 Cd\n0.387782 0.368217 0.320564 Cd\n0.631783 0.612218 0.820564 Cd\n0.368217 0.112218 0.820564 Cd\n0.131783 0.387782 0.820564 Cd\n0.868217 0.887782 0.820564 Cd\n0.887782 0.868217 0.679436 Cd\n0.112218 0.368217 0.679436 Cd\n0.387782 0.131783 0.679436 Cd\n0.612218 0.631783 0.679436 Cd\n0.368217 0.387782 0.179436 Cd\n0.631783 0.887782 0.179436 Cd\n0.868217 0.612218 0.179436 Cd\n0.131783 0.112218 0.179436 Cd\n0.641863 0.141409 0.303613 Cd\n0.358137 0.641409 0.303613 Cd\n0.141863 0.858591 0.303613 Cd\n0.858137 0.358591 0.303613 Cd\n0.641409 0.141863 0.803613 Cd\n0.358591 0.641863 0.803613 Cd\n0.141409 0.858137 0.803613 Cd\n0.858591 0.358137 0.803613 Cd\n0.358137 0.858591 0.696387 Cd\n0.641863 0.358591 0.696387 Cd\n0.858137 0.141409 0.696387 Cd\n0.141863 0.641409 0.696387 Cd\n0.358591 0.858137 0.196387 Cd\n0.641409 0.358137 0.196387 Cd\n0.858591 0.141863 0.196387 Cd\n0.141409 0.641863 0.196387 Cd\n0.129822 0.397274 0.312449 Cd\n0.870178 0.897274 0.312449 Cd\n0.629822 0.602726 0.312449 Cd\n0.370178 0.102726 0.312449 Cd\n0.897274 0.629822 0.812449 Cd\n0.102726 0.129822 0.812449 Cd\n0.397274 0.370178 0.812449 Cd\n0.602726 0.870178 0.812449 Cd\n0.870178 0.602726 0.687551 Cd\n0.129822 0.102726 0.687551 Cd\n0.370178 0.397274 0.687551 Cd\n0.629822 0.897274 0.687551 Cd\n0.102726 0.370178 0.187551 Cd\n0.897274 0.870178 0.187551 Cd\n0.602726 0.629822 0.187551 Cd\n0.397274 0.129822 0.187551 Cd\n0.250000 0.750000 0.376433 As\n0.750000 0.250000 0.376433 As\n0.250000 0.750000 0.876433 As\n0.750000 0.250000 0.876433 As\n0.750000 0.250000 0.623567 As\n0.250000 0.750000 0.623567 As\n0.750000 0.250000 0.123567 As\n0.250000 0.750000 0.123567 As\n0.250000 0.250000 0.373864 As\n0.750000 0.750000 0.373864 As\n0.750000 0.750000 0.873864 As\n0.250000 0.250000 0.873864 As\n0.750000 0.750000 0.626136 As\n0.250000 0.250000 0.626136 As\n0.250000 0.250000 0.126136 As\n0.750000 0.750000 0.126136 As\n0.250000 0.996245 0.000000 As\n0.750000 0.496245 0.000000 As\n0.750000 0.003755 0.000000 As\n0.250000 0.503755 0.000000 As\n0.496245 0.750000 0.500000 As\n0.503755 0.250000 0.500000 As\n0.996245 0.250000 0.500000 As\n0.003755 0.750000 0.500000 As\n0.250000 0.000410 0.500000 As\n0.750000 0.500410 0.500000 As\n0.750000 0.999590 0.500000 As\n0.250000 0.499590 0.500000 As\n0.500410 0.750000 0.000000 As\n0.499590 0.250000 0.000000 As\n0.000410 0.250000 0.000000 As\n0.999590 0.750000 0.000000 As\n0.002164 0.245259 0.252788 As\n0.997836 0.745259 0.252788 As\n0.502164 0.754741 0.252788 As\n0.497836 0.254741 0.252788 As\n0.745259 0.502164 0.752788 As\n0.254741 0.002164 0.752788 As\n0.245259 0.497836 0.752788 As\n0.754741 0.997836 0.752788 As\n0.997836 0.754741 0.747212 As\n0.002164 0.254741 0.747212 As\n0.497836 0.245259 0.747212 As\n0.502164 0.745259 0.747212 As\n0.254741 0.497836 0.247212 As\n0.745259 0.997836 0.247212 As\n0.754741 0.502164 0.247212 As\n0.245259 0.002164 0.247212 As\n0.998912 0.994608 0.374656 As\n0.001088 0.494608 0.374656 As\n0.498912 0.005392 0.374656 As\n0.501088 0.505392 0.374656 As\n0.494608 0.498912 0.874656 As\n0.505392 0.998912 0.874656 As\n0.994608 0.501088 0.874656 As\n0.005392 0.001088 0.874656 As\n0.001088 0.005392 0.625344 As\n0.998912 0.505392 0.625344 As\n0.501088 0.994608 0.625344 As\n0.498912 0.494608 0.625344 As\n0.505392 0.501088 0.125344 As\n0.494608 0.001088 0.125344 As\n0.005392 0.498912 0.125344 As\n0.994608 0.998912 0.125344 As\n",
"nsites": 160,
"nelements": 2,
"elements": [
"Cd",
"As"
],
"chemical_system": "As-Cd",
"density": 5.9224616118928255,
"density_atomic": 0.03661223591384722,
"volume": 4370.1237033569405,
"volume_molar": 16.44843755014249,
"formula_full": "Cd96 As64",
"formula_reduced": "Cd3As2",
"formula_anonymous": "A2B3",
"energy": -398.33671321,
"energy_per_atom": -2.4896044575625003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -398.33671321,
"band_gap": 0.1562000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007179,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.208000Z",
"spacegroup": 133
},
{
"id": "mp-1247710",
"created_at": "2022-09-04T14:42:55.179671Z",
"structure_string": "Sr4 Ca28 Mn24 Cr8 O96\n1.0\n10.862513 -0.000324 -0.002742\n-0.000451 15.178869 -0.000828\n-0.002702 -0.000584 10.704980\nSr Ca Mn Cr O\n4 28 24 8 96\ndirect\n0.014734 0.124724 0.497704 Sr\n0.484180 0.375154 0.002435 Sr\n0.233316 0.375886 0.246873 Sr\n0.267537 0.124639 0.253364 Sr\n0.019734 0.124771 0.995353 Ca\n0.022928 0.625121 0.495385 Ca\n0.022795 0.625171 0.995602 Ca\n0.523855 0.124972 0.495074 Ca\n0.524558 0.124938 0.994853 Ca\n0.522887 0.625170 0.495353 Ca\n0.522719 0.625205 0.995794 Ca\n0.479158 0.375005 0.504924 Ca\n0.478187 0.874943 0.004594 Ca\n0.478429 0.874702 0.504487 Ca\n0.977505 0.375623 0.004266 Ca\n0.976532 0.375534 0.504570 Ca\n0.977109 0.874305 0.004504 Ca\n0.977198 0.874484 0.504001 Ca\n0.227825 0.376162 0.744751 Ca\n0.228104 0.873811 0.245827 Ca\n0.228209 0.873780 0.745580 Ca\n0.728055 0.374610 0.246324 Ca\n0.726893 0.374517 0.744731 Ca\n0.726796 0.875307 0.245419 Ca\n0.726454 0.875450 0.745007 Ca\n0.273201 0.124730 0.755529 Ca\n0.272872 0.625329 0.254286 Ca\n0.272910 0.625375 0.754631 Ca\n0.769213 0.124904 0.253467 Ca\n0.770572 0.125073 0.754700 Ca\n0.772676 0.625054 0.254359 Ca\n0.772915 0.624946 0.754688 Ca\n0.999041 0.500983 0.249940 Mn\n0.999763 0.500398 0.750036 Mn\n0.501034 0.999209 0.250398 Mn\n0.500249 0.999925 0.750494 Mn\n0.501907 0.501795 0.250895 Mn\n0.500134 0.500885 0.748173 Mn\n0.249322 0.501663 0.998277 Mn\n0.249962 0.501199 0.501513 Mn\n0.749698 0.999480 0.999756 Mn\n0.748106 0.998932 0.499881 Mn\n0.751692 0.500967 0.000451 Mn\n0.750035 0.500457 0.500398 Mn\n0.250070 0.749939 0.999462 Mn\n0.250374 0.749783 0.499771 Mn\n0.751020 0.249347 0.000273 Mn\n0.748157 0.250674 0.500216 Mn\n0.750169 0.750202 0.999805 Mn\n0.749910 0.749847 0.500140 Mn\n0.999865 0.749588 0.249901 Mn\n0.999934 0.749770 0.749999 Mn\n0.502516 0.248588 0.251026 Mn\n0.500042 0.249105 0.748604 Mn\n0.500392 0.750249 0.250334 Mn\n0.500225 0.750107 0.750200 Mn\n0.997399 0.997587 0.247721 Cr\n0.999278 0.998594 0.750513 Cr\n0.250659 0.998940 0.997225 Cr\n0.251715 0.998276 0.500726 Cr\n0.249670 0.249331 0.996089 Cr\n0.250795 0.250607 0.502290 Cr\n0.996068 0.251693 0.247776 Cr\n0.999134 0.251286 0.750120 Cr\n0.102012 0.266975 0.105359 O\n0.103457 0.270107 0.609362 O\n0.104289 0.771041 0.102977 O\n0.104193 0.771057 0.603128 O\n0.609793 0.266526 0.107645 O\n0.603776 0.269587 0.602005 O\n0.604166 0.770412 0.102960 O\n0.604081 0.770340 0.603100 O\n0.399280 0.232599 0.397211 O\n0.396654 0.228825 0.893198 O\n0.396088 0.729376 0.396936 O\n0.396155 0.729577 0.896823 O\n0.888962 0.233265 0.390971 O\n0.895306 0.230451 0.896730 O\n0.896144 0.729739 0.397237 O\n0.896267 0.729844 0.897105 O\n0.141664 0.235949 0.361788 O\n0.145867 0.230738 0.854577 O\n0.146239 0.729726 0.353052 O\n0.146165 0.729809 0.852835 O\n0.646245 0.229602 0.354119 O\n0.645757 0.230300 0.853427 O\n0.646190 0.729407 0.353093 O\n0.646040 0.729409 0.852960 O\n0.358566 0.264672 0.140667 O\n0.353506 0.269027 0.647744 O\n0.354210 0.770644 0.146646 O\n0.354279 0.770571 0.646869 O\n0.853118 0.269941 0.145189 O\n0.853129 0.269172 0.645727 O\n0.853997 0.770889 0.147023 O\n0.854110 0.770860 0.647190 O\n0.357125 0.486393 0.143272 O\n0.353928 0.480582 0.647081 O\n0.355205 0.978806 0.144808 O\n0.354311 0.978947 0.647205 O\n0.854409 0.479519 0.146755 O\n0.854120 0.479259 0.647149 O\n0.852902 0.979654 0.145519 O\n0.853415 0.980717 0.645840 O\n0.142306 0.013672 0.359604 O\n0.146290 0.018418 0.854833 O\n0.144451 0.521704 0.355012 O\n0.145833 0.520915 0.852132 O\n0.646050 0.019938 0.353184 O\n0.646491 0.020373 0.852621 O\n0.646178 0.521094 0.354276 O\n0.645155 0.519927 0.853809 O\n0.398754 0.017649 0.398328 O\n0.397880 0.019608 0.896342 O\n0.395466 0.520087 0.396666 O\n0.394455 0.522151 0.893859 O\n0.889547 0.016101 0.390946 O\n0.895308 0.019458 0.897064 O\n0.895495 0.520787 0.397373 O\n0.896103 0.520403 0.897013 O\n0.101935 0.481712 0.101397 O\n0.103583 0.479374 0.603772 O\n0.104219 0.980792 0.105506 O\n0.105163 0.979702 0.607858 O\n0.609637 0.484169 0.108137 O\n0.604362 0.480668 0.602122 O\n0.604158 0.978839 0.102571 O\n0.603392 0.979345 0.602863 O\n0.003939 0.375832 0.287697 O\n0.009917 0.375011 0.789437 O\n0.009740 0.874070 0.287606 O\n0.010192 0.875190 0.789318 O\n0.509073 0.375615 0.287266 O\n0.510202 0.375250 0.779561 O\n0.510526 0.874525 0.289813 O\n0.510163 0.874794 0.789821 O\n0.497056 0.123731 0.210946 O\n0.489793 0.124540 0.709537 O\n0.490430 0.626311 0.211542 O\n0.490145 0.625392 0.709855 O\n0.991131 0.124597 0.214694 O\n0.990315 0.124774 0.722066 O\n0.989411 0.625358 0.210450 O\n0.989811 0.625101 0.710454 O\n0.239151 0.124180 0.027862 O\n0.245130 0.125136 0.536036 O\n0.239096 0.625923 0.038916 O\n0.240133 0.625231 0.540085 O\n0.741484 0.124256 0.038887 O\n0.741763 0.124792 0.539258 O\n0.740790 0.625718 0.039015 O\n0.739930 0.625177 0.539813 O\n0.261114 0.375263 0.471303 O\n0.254426 0.374729 0.962029 O\n0.260973 0.874319 0.461627 O\n0.259975 0.875147 0.960532 O\n0.759323 0.375769 0.461329 O\n0.758848 0.375266 0.961060 O\n0.759654 0.874198 0.460795 O\n0.760621 0.874772 0.959999 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.462258777382273,
"density_atomic": 0.09064929476447547,
"volume": 1765.044068083609,
"volume_molar": 6.643339891001573,
"formula_full": "Sr4 Ca28 Mn24 Cr8 O96",
"formula_reduced": "SrCa7Mn6Cr2O24",
"formula_anonymous": "AB2C6D7E24",
"energy": -1236.1773051599998,
"energy_per_atom": -7.726108157249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1114.20130516,
"band_gap": 0.1935000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 88.000044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.899000Z",
"spacegroup": 1
}
]
}