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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=50",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=48",
"results": [
{
"id": "mp-1234288",
"created_at": "2022-09-04T14:40:41.752784Z",
"structure_string": "Rb4 Mg1 V4 Cu2 P4 O24\n1.0\n5.368892 -0.068433 0.010976\n-0.767190 9.447879 -0.006127\n0.028014 -0.001570 11.897959\nRb Mg V Cu P O\n4 1 4 2 4 24\ndirect\n0.468588 0.071309 0.410139 Rb\n0.577329 0.869721 0.655015 Rb\n0.535420 0.395420 0.845549 Rb\n0.433641 0.637162 0.129927 Rb\n0.335153 0.265542 0.192746 Mg\n0.050091 0.743048 0.885394 V\n0.917508 0.242360 0.089330 V\n0.941741 0.749396 0.390162 V\n0.059908 0.249054 0.609395 V\n0.497359 0.997245 0.995015 Cu\n0.493730 0.495631 0.501122 Cu\n0.020436 0.082420 0.857759 P\n0.992846 0.920974 0.137058 P\n0.961587 0.411687 0.367248 P\n0.020886 0.581989 0.634911 P\n0.098776 0.081370 0.160135 O\n0.043000 0.311571 0.273878 O\n0.116271 0.859559 0.471585 O\n0.640244 0.310428 0.124915 O\n0.907104 0.123886 0.531931 O\n0.881844 0.621822 0.960916 O\n0.838260 0.131153 0.952110 O\n0.940627 0.426530 0.672535 O\n0.954149 0.680512 0.733479 O\n0.847195 0.618194 0.534095 O\n0.677263 0.382192 0.390516 O\n0.129721 0.382036 0.470680 O\n0.051901 0.832103 0.240924 O\n0.147991 0.869291 0.035841 O\n0.648917 0.791795 0.386195 O\n0.297355 0.103850 0.889773 O\n0.175493 0.350262 0.052283 O\n0.710569 0.916183 0.113697 O\n0.362285 0.224332 0.615713 O\n0.348222 0.709278 0.880405 O\n0.933046 0.923976 0.833930 O\n0.301884 0.605238 0.607050 O\n0.032977 0.567496 0.327757 O\n0.958684 0.172318 0.755552 O\n",
"nsites": 39,
"nelements": 6,
"elements": [
"Rb",
"Mg",
"V",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Mg-O-P-Rb-V",
"density": 3.3186835613553427,
"density_atomic": 0.0646881896919056,
"volume": 602.8921227467903,
"volume_molar": 9.30949032378556,
"formula_full": "Rb4 Mg1 V4 Cu2 P4 O24",
"formula_reduced": "Rb4MgV4Cu2(PO6)4",
"formula_anonymous": "AB2C4D4E4F24",
"energy": -282.61004374000004,
"energy_per_atom": -7.246411377948719,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.32204374,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8726571,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.206000Z",
"spacegroup": 1
},
{
"id": "mp-1234713",
"created_at": "2022-09-04T14:40:14.313670Z",
"structure_string": "Rb4 Mg1 V4 Cu2 P4 O24\n1.0\n5.349504 0.056924 0.012303\n-0.534146 9.778584 -0.045756\n0.024539 -0.057392 11.397343\nRb Mg V Cu P O\n4 1 4 2 4 24\ndirect\n0.465473 0.098958 0.340366 Rb\n0.546171 0.825425 0.648044 Rb\n0.572482 0.397142 0.879971 Rb\n0.449591 0.623190 0.153345 Rb\n0.055169 0.994807 0.613794 Mg\n0.083760 0.752570 0.895954 V\n0.941439 0.246009 0.107964 V\n0.941160 0.746394 0.393462 V\n0.034387 0.262608 0.608359 V\n0.510873 0.006008 0.001868 Cu\n0.502232 0.500121 0.493579 Cu\n0.050211 0.098899 0.859389 P\n0.980404 0.919492 0.138750 P\n0.967611 0.415367 0.357868 P\n0.023428 0.583526 0.641352 P\n0.054360 0.070514 0.173631 O\n0.052098 0.318261 0.259361 O\n0.106635 0.867827 0.493177 O\n0.639351 0.277338 0.117403 O\n0.820704 0.143372 0.558978 O\n0.919023 0.641787 0.975148 O\n0.862801 0.109831 0.963485 O\n0.938360 0.437071 0.682025 O\n0.973314 0.690038 0.740366 O\n0.848136 0.621937 0.539889 O\n0.684397 0.397218 0.380858 O\n0.118576 0.366205 0.469425 O\n0.064598 0.825892 0.236692 O\n0.146030 0.887009 0.025398 O\n0.637546 0.769076 0.372091 O\n0.325867 0.116590 0.895066 O\n0.085436 0.358745 0.020884 O\n0.698367 0.899821 0.111729 O\n0.292242 0.167166 0.608269 O\n0.375742 0.702841 0.886860 O\n0.008362 0.955716 0.791839 O\n0.303594 0.587867 0.610612 O\n0.057402 0.563402 0.328865 O\n0.975168 0.212294 0.773885 O\n",
"nsites": 39,
"nelements": 6,
"elements": [
"Rb",
"Mg",
"V",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Mg-O-P-Rb-V",
"density": 3.3540700929552574,
"density_atomic": 0.06537794833455818,
"volume": 596.5314145440224,
"volume_molar": 9.211272169605163,
"formula_full": "Rb4 Mg1 V4 Cu2 P4 O24",
"formula_reduced": "Rb4MgV4Cu2(PO6)4",
"formula_anonymous": "AB2C4D4E4F24",
"energy": -282.67467126,
"energy_per_atom": -7.248068493846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.38667126,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.131000Z",
"spacegroup": 1
},
{
"id": "mp-1197601",
"created_at": "2022-09-04T14:47:16.361358Z",
"structure_string": "Rb4 Mg1 Fe8 H6 Se16 O50\n1.0\n7.852262 0.000000 0.000000\n0.694527 10.492346 0.000000\n0.380934 3.484892 15.745043\nRb Mg Fe H Se O\n4 1 8 6 16 50\ndirect\n0.517036 0.696879 0.261411 Rb\n0.482964 0.303121 0.738589 Rb\n0.906156 0.696033 0.837304 Rb\n0.093844 0.303967 0.162696 Rb\n0.500000 0.000000 0.500000 Mg\n0.591821 0.259396 0.306991 Fe\n0.408179 0.740604 0.693009 Fe\n0.749609 0.647959 0.519684 Fe\n0.250391 0.352041 0.480316 Fe\n0.548357 0.749277 0.997658 Fe\n0.451643 0.250723 0.002342 Fe\n0.977200 0.097053 0.770272 Fe\n0.022800 0.902947 0.229728 Fe\n0.212965 0.618232 0.097053 H\n0.787035 0.381768 0.902947 H\n0.003223 0.718095 0.613557 H\n0.996777 0.281905 0.386443 H\n0.815906 0.781291 0.638584 H\n0.184094 0.218709 0.361416 H\n0.552063 0.460736 0.118801 Se\n0.447937 0.539264 0.881199 Se\n0.806466 0.944190 0.399591 Se\n0.193534 0.055810 0.600409 Se\n0.688740 0.031475 0.933873 Se\n0.311260 0.968525 0.066127 Se\n0.964490 0.380605 0.636020 Se\n0.035510 0.619395 0.363980 Se\n0.675739 0.375472 0.454297 Se\n0.324261 0.624528 0.545703 Se\n0.715779 0.104086 0.151030 Se\n0.284221 0.895914 0.848970 Se\n0.667011 0.986292 0.682053 Se\n0.332989 0.013708 0.317947 Se\n0.958175 0.750896 0.081492 Se\n0.041825 0.249104 0.918508 Se\n0.510409 0.427147 0.227506 O\n0.489591 0.572853 0.772494 O\n0.445642 0.615424 0.094571 O\n0.554358 0.384576 0.905429 O\n0.402240 0.376695 0.079306 O\n0.597760 0.623305 0.920694 O\n0.663875 0.833385 0.454745 O\n0.336125 0.166615 0.545255 O\n0.655839 0.077511 0.392369 O\n0.344161 0.922489 0.607631 O\n0.800255 0.910205 0.299879 O\n0.199745 0.089795 0.700121 O\n0.488139 0.115320 0.929383 O\n0.511861 0.884680 0.070617 O\n0.642987 0.889922 0.902738 O\n0.357013 0.110078 0.097262 O\n0.769914 0.123347 0.840752 O\n0.230086 0.876653 0.159248 O\n0.862191 0.242362 0.681801 O\n0.137809 0.757638 0.318199 O\n0.026513 0.342989 0.539030 O\n0.973487 0.657011 0.460970 O\n0.785619 0.481768 0.606154 O\n0.214381 0.518232 0.393846 O\n0.657016 0.545165 0.435273 O\n0.342984 0.454835 0.564727 O\n0.783707 0.342695 0.364746 O\n0.216293 0.657305 0.635254 O\n0.481719 0.335402 0.415513 O\n0.518281 0.664598 0.584487 O\n0.740491 0.218139 0.214702 O\n0.259509 0.781861 0.785298 O\n0.689916 0.209399 0.052411 O\n0.310084 0.790601 0.947589 O\n0.926896 0.054022 0.138128 O\n0.073104 0.945978 0.861872 O\n0.691605 0.018461 0.575107 O\n0.308395 0.981539 0.424893 O\n0.877329 0.964406 0.714836 O\n0.122671 0.035594 0.285164 O\n0.628650 0.817645 0.705927 O\n0.371350 0.182355 0.294073 O\n0.787117 0.686060 0.047347 O\n0.212883 0.313940 0.952653 O\n0.894431 0.768687 0.180870 O\n0.105569 0.231313 0.819130 O\n0.089068 0.599574 0.106602 O\n0.910932 0.400426 0.893398 O\n0.883163 0.745001 0.595817 O\n0.116837 0.254999 0.404183 O\n",
"nsites": 85,
"nelements": 6,
"elements": [
"Rb",
"Mg",
"Fe",
"H",
"Se",
"O"
],
"chemical_system": "Fe-H-Mg-O-Rb-Se",
"density": 3.6895986607140334,
"density_atomic": 0.06552509950424072,
"volume": 1297.2128336027765,
"volume_molar": 9.190586211334564,
"formula_full": "Rb4 Mg1 Fe8 H6 Se16 O50",
"formula_reduced": "Rb4MgFe8H6(Se8O25)2",
"formula_anonymous": "AB4C6D8E16F50",
"energy": -525.34599444,
"energy_per_atom": -6.180541111058824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.94799444,
"band_gap": 2.3228,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.170857,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.773000Z",
"spacegroup": 2
},
{
"id": "mp-1234188",
"created_at": "2022-09-04T14:45:13.729208Z",
"structure_string": "Rb2 Mg1 Cu4 H5 S4 O20\n1.0\n9.319915 -0.239640 5.993528\n4.114413 5.022501 0.404785\n-1.681585 0.296859 8.386018\nRb Mg Cu H S O\n2 1 4 5 4 20\ndirect\n0.997570 0.504065 0.486852 Rb\n0.522071 0.361292 0.505040 Rb\n0.382817 0.947223 0.558157 Mg\n0.240009 0.998317 0.002033 Cu\n0.245925 0.492656 0.006581 Cu\n0.783062 0.979877 0.967446 Cu\n0.763065 0.490889 0.023589 Cu\n0.053938 0.439551 0.972961 H\n0.306190 0.702088 0.177083 H\n0.537488 0.458841 0.979386 H\n0.709783 0.326020 0.804372 H\n0.825799 0.730724 0.163045 H\n0.432703 0.079046 0.257513 S\n0.090639 0.940816 0.735000 S\n0.927382 0.067678 0.272257 S\n0.563174 0.904063 0.721187 S\n0.037001 0.148516 0.224234 O\n0.027356 0.776160 0.218033 O\n0.330614 0.136200 0.170730 O\n0.324818 0.231299 0.452772 O\n0.173267 0.315449 0.935522 O\n0.348017 0.648217 0.049378 O\n0.230859 0.862671 0.557987 O\n0.542672 0.149857 0.184017 O\n0.163998 0.825044 0.851359 O\n0.479711 0.179560 0.809412 O\n0.524201 0.798477 0.258714 O\n0.821623 0.172899 0.182384 O\n0.439903 0.842280 0.762185 O\n0.828110 0.167660 0.464666 O\n0.664176 0.342327 0.930223 O\n0.853760 0.670518 0.040225 O\n0.621009 0.861870 0.526661 O\n0.688813 0.731896 0.770110 O\n0.982197 0.228745 0.796751 O\n0.999081 0.846581 0.717288 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Rb",
"Mg",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-Rb-S",
"density": 3.27436368599096,
"density_atomic": 0.07863772819293997,
"volume": 457.7955242002025,
"volume_molar": 7.658080794532239,
"formula_full": "Rb2 Mg1 Cu4 H5 S4 O20",
"formula_reduced": "Rb2MgCu4H5(SO5)4",
"formula_anonymous": "AB2C4D4E5F20",
"energy": -211.31819546,
"energy_per_atom": -5.8699498738888884,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -197.57819546,
"band_gap": 0.0624,
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"is_magnetic": true,
"total_magnetization": 3.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.619000Z",
"spacegroup": 1
},
{
"id": "mp-1233920",
"created_at": "2022-09-04T14:47:35.571682Z",
"structure_string": "Rb2 Mg1 Cu4 H5 S4 O20\n1.0\n9.695670 -0.665174 6.498526\n4.013236 4.798417 0.508328\n-1.228003 0.120719 8.244190\nRb Mg Cu H S O\n2 1 4 5 4 20\ndirect\n0.999577 0.496313 0.499752 Rb\n0.502947 0.502931 0.499178 Rb\n0.001067 0.706496 0.997044 Mg\n0.260363 0.001933 0.003092 Cu\n0.289018 0.446671 0.008170 Cu\n0.712606 0.032164 0.990273 Cu\n0.738081 0.522878 0.993515 Cu\n0.253730 0.255722 0.782647 H\n0.310610 0.705067 0.213076 H\n0.482144 0.537713 0.013231 H\n0.692204 0.323326 0.793853 H\n0.744896 0.766481 0.210881 H\n0.415001 0.085476 0.288164 S\n0.059324 0.939982 0.720268 S\n0.944479 0.050630 0.276703 S\n0.584820 0.912560 0.712365 S\n0.044796 0.146343 0.215293 O\n0.052230 0.745169 0.206440 O\n0.319017 0.177835 0.195623 O\n0.315942 0.179283 0.491006 O\n0.189054 0.329143 0.918783 O\n0.355137 0.656239 0.077401 O\n0.158826 0.837528 0.518654 O\n0.511436 0.192171 0.231291 O\n0.151525 0.823899 0.816875 O\n0.489700 0.210641 0.767969 O\n0.522365 0.787606 0.224540 O\n0.852531 0.119717 0.179594 O\n0.475587 0.831342 0.777960 O\n0.845096 0.145914 0.478025 O\n0.647054 0.365990 0.929288 O\n0.809609 0.710195 0.074809 O\n0.683243 0.805846 0.509561 O\n0.680862 0.814959 0.804614 O\n0.959926 0.234527 0.783232 O\n0.951150 0.849308 0.789021 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Rb",
"Mg",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-Rb-S",
"density": 3.3547905274541012,
"density_atomic": 0.08056927419849039,
"volume": 446.8204580236187,
"volume_molar": 7.4744880351830645,
"formula_full": "Rb2 Mg1 Cu4 H5 S4 O20",
"formula_reduced": "Rb2MgCu4H5(SO5)4",
"formula_anonymous": "AB2C4D4E5F20",
"energy": -212.71345966,
"energy_per_atom": -5.908707212777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -198.97345966,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.158000Z",
"spacegroup": 1
},
{
"id": "mp-1233327",
"created_at": "2022-09-04T14:44:24.369727Z",
"structure_string": "Rb1 Mg1 Cu2 H3 S2 O10\n1.0\n-4.178674 -2.452789 2.506617\n5.190016 -3.859384 -2.624802\n4.578755 -3.691251 6.158541\nRb Mg Cu H S O\n1 1 2 3 2 10\ndirect\n0.537555 0.006039 0.527990 Rb\n0.421227 0.631832 0.264506 Mg\n0.028736 0.537479 0.990694 Cu\n0.341927 0.011210 0.947351 Cu\n0.752765 0.582178 0.774647 H\n0.151358 0.289914 0.169678 H\n0.556160 0.524099 0.966425 H\n0.091924 0.260793 0.712235 S\n0.940913 0.759139 0.331593 S\n0.766650 0.059242 0.827527 O\n0.223949 0.468734 0.754389 O\n0.261850 0.865537 0.213043 O\n0.718184 0.522175 0.332665 O\n0.714339 0.512053 0.905228 O\n0.273513 0.475761 0.112546 O\n0.266325 0.144815 0.732418 O\n0.854704 0.935893 0.241889 O\n0.119949 0.362714 0.515828 O\n0.946144 0.734168 0.508349 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Rb",
"Mg",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-Rb-S",
"density": 3.158395360093856,
"density_atomic": 0.07788273676155466,
"volume": 243.95650165928672,
"volume_molar": 7.732317854259991,
"formula_full": "Rb1 Mg1 Cu2 H3 S2 O10",
"formula_reduced": "RbMgCu2H3(SO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -111.10977024,
"energy_per_atom": -5.847882644210526,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -104.23977024,
"band_gap": 1.9152,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.613000Z",
"spacegroup": 1
},
{
"id": "mp-1233622",
"created_at": "2022-09-04T14:41:28.490209Z",
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{
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"structure_string": "Rb1 Mg1 Cu2 H3 S2 O10\n1.0\n-4.569596 -2.785425 2.513835\n5.054952 -3.603550 -2.785336\n4.145822 -3.239468 5.781221\nRb Mg Cu H S O\n1 1 2 3 2 10\ndirect\n0.484197 0.993278 0.496688 Rb\n0.238308 0.231779 0.013389 Mg\n0.966168 0.516510 0.031154 Cu\n0.511326 0.811784 0.981951 Cu\n0.757664 0.540717 0.747242 H\n0.211506 0.426201 0.260218 H\n0.696532 0.649717 0.881195 H\n0.074830 0.237031 0.703951 S\n0.914951 0.774963 0.306428 S\n0.764740 0.107646 0.766394 O\n0.196153 0.446772 0.766317 O\n0.225216 0.941215 0.209189 O\n0.792991 0.542121 0.278185 O\n0.692520 0.499622 0.885523 O\n0.242317 0.469801 0.122978 O\n0.148108 0.063833 0.813199 O\n0.819007 0.934233 0.205407 O\n0.171557 0.321185 0.500351 O\n0.857700 0.722987 0.509242 O\n",
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"formula_full": "Rb1 Mg1 Cu2 H3 S2 O10",
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{
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{
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"structure_string": "Rb2 Mg1 Cu4 H5 S4 O20\n1.0\n10.225143 -0.400686 6.460558\n4.393254 4.713974 0.492869\n-1.327597 0.047939 8.219332\nRb Mg Cu H S O\n2 1 4 5 4 20\ndirect\n0.935962 0.563882 0.515542 Rb\n0.538375 0.462175 0.496412 Rb\n0.282116 0.518637 0.208305 Mg\n0.245072 0.010799 0.014930 Cu\n0.196238 0.500351 0.854339 Cu\n0.746070 0.996523 0.988416 Cu\n0.749180 0.501189 0.994094 Cu\n0.139551 0.212657 0.823964 H\n0.385651 0.783247 0.188289 H\n0.501162 0.538362 0.002162 H\n0.734167 0.262765 0.786311 H\n0.921691 0.557161 0.027352 H\n0.406639 0.095841 0.334318 S\n0.084156 0.890254 0.685190 S\n0.953247 0.044790 0.273242 S\n0.525454 0.998781 0.791307 S\n0.045751 0.142173 0.231258 O\n0.075799 0.734092 0.205446 O\n0.275283 0.225123 0.287544 O\n0.341760 0.160428 0.534782 O\n0.126250 0.305959 0.933671 O\n0.378609 0.692750 0.098632 O\n0.178175 0.784881 0.479395 O\n0.482724 0.215584 0.254381 O\n0.197265 0.775838 0.760954 O\n0.389706 0.301616 0.914174 O\n0.518476 0.789822 0.238572 O\n0.864639 0.128153 0.173920 O\n0.452742 0.868428 0.805693 O\n0.847378 0.155785 0.477166 O\n0.677709 0.324529 0.923200 O\n0.808952 0.687808 0.058714 O\n0.607929 0.971195 0.598345 O\n0.634792 0.868436 0.866167 O\n0.979013 0.195664 0.755356 O\n0.992556 0.796822 0.754395 O\n",
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{
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"structure_string": "Rb1 Mg1 Cu2 H3 S2 O10\n1.0\n-4.787593 -3.149805 1.823180\n4.832593 -3.227633 -1.845801\n5.248024 -3.202146 6.246398\nRb Mg Cu H S O\n1 1 2 3 2 10\ndirect\n0.474090 0.984374 0.540161 Rb\n0.120120 0.598612 0.291384 Mg\n0.041793 0.494425 0.965841 Cu\n0.546995 0.985969 0.963319 Cu\n0.759773 0.507725 0.731456 H\n0.366584 0.473003 0.155340 H\n0.614136 0.477553 0.886143 H\n0.089351 0.199269 0.720869 S\n0.849543 0.803602 0.343233 S\n0.811861 0.030254 0.781621 O\n0.199694 0.408380 0.785098 O\n0.135246 0.941403 0.294745 O\n0.763126 0.563951 0.301141 O\n0.722965 0.411687 0.862930 O\n0.290302 0.597227 0.109118 O\n0.211917 0.018146 0.776974 O\n0.746384 0.994775 0.240866 O\n0.136552 0.352143 0.523762 O\n0.778217 0.698422 0.529998 O\n",
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{
"id": "mp-645405",
"created_at": "2022-09-04T14:39:23.365845Z",
"structure_string": "Rb12 Li2 Pr22 Se24 Cl32 O72\n1.0\n-8.058455 8.058455 12.599747\n8.058455 -8.058455 12.599747\n8.058455 8.058455 -12.599747\nRb Li Pr Se Cl O\n12 2 22 24 32 72\ndirect\n0.379923 0.629391 0.009314 Rb\n0.876312 0.376312 0.252625 Rb\n0.129391 0.879923 0.009314 Rb\n0.629391 0.620077 0.249468 Rb\n0.376312 0.123688 0.500000 Rb\n0.620077 0.370609 0.990686 Rb\n0.623688 0.876312 0.500000 Rb\n0.370609 0.379923 0.750532 Rb\n0.123688 0.623688 0.747375 Rb\n0.870609 0.120077 0.990686 Rb\n0.120077 0.129391 0.249468 Rb\n0.879923 0.870609 0.750532 Rb\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.750000 0.493056 0.743056 Pr\n0.506944 0.250000 0.256944 Pr\n0.250000 0.993056 0.743056 Pr\n0.497512 0.997512 0.742508 Pr\n0.006944 0.750000 0.256944 Pr\n0.250000 0.506944 0.256944 Pr\n0.997512 0.255005 0.500000 Pr\n0.993056 0.250000 0.743056 Pr\n0.500000 0.500000 0.500000 Pr\n0.244995 0.502488 0.500000 Pr\n0.000000 0.500000 0.000000 Pr\n0.744995 0.244995 0.742508 Pr\n0.755005 0.497512 0.500000 Pr\n0.750000 0.006944 0.256944 Pr\n0.750000 0.750000 0.000000 Pr\n0.002488 0.744995 0.500000 Pr\n0.493056 0.750000 0.743056 Pr\n0.255005 0.755005 0.257492 Pr\n0.502488 0.002488 0.257492 Pr\n0.500000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.250000 0.250000 0.000000 Pr\n0.436130 0.720940 0.500000 Se\n0.038486 0.010328 0.728838 Se\n0.220940 0.936130 0.500000 Se\n0.538486 0.809648 0.028158 Se\n0.309648 0.038486 0.028158 Se\n0.779060 0.063870 0.500000 Se\n0.218510 0.489672 0.028158 Se\n0.989672 0.718510 0.028158 Se\n0.010328 0.281490 0.971842 Se\n0.063870 0.563870 0.284810 Se\n0.718510 0.690352 0.728838 Se\n0.809648 0.781490 0.271162 Se\n0.720940 0.220940 0.284810 Se\n0.936130 0.436130 0.715190 Se\n0.461514 0.190352 0.971842 Se\n0.690352 0.961514 0.971842 Se\n0.563870 0.279060 0.500000 Se\n0.279060 0.779060 0.715190 Se\n0.510328 0.538486 0.728838 Se\n0.190352 0.218510 0.728838 Se\n0.489672 0.461514 0.271162 Se\n0.961514 0.989672 0.271162 Se\n0.281490 0.309648 0.271162 Se\n0.781490 0.510328 0.971842 Se\n0.582105 0.310085 0.741942 Cl\n0.184501 0.684501 0.021781 Cl\n0.077160 0.077160 0.000000 Cl\n0.159837 0.417895 0.727979 Cl\n0.577160 0.577160 0.000000 Cl\n0.931858 0.189915 0.272021 Cl\n0.075843 0.575843 0.500000 Cl\n0.422840 0.422840 0.000000 Cl\n0.684501 0.662720 0.500000 Cl\n0.924157 0.424157 0.500000 Cl\n0.575843 0.075843 0.500000 Cl\n0.068142 0.810085 0.727979 Cl\n0.922840 0.922840 0.000000 Cl\n0.662720 0.162720 0.978219 Cl\n0.917895 0.659837 0.727979 Cl\n0.082105 0.340163 0.272021 Cl\n0.424157 0.924157 0.500000 Cl\n0.810085 0.082105 0.741942 Cl\n0.162720 0.184501 0.500000 Cl\n0.189915 0.917895 0.258058 Cl\n0.659837 0.931858 0.741942 Cl\n0.815499 0.315499 0.978219 Cl\n0.837280 0.815499 0.500000 Cl\n0.337280 0.837280 0.021781 Cl\n0.417895 0.689915 0.258058 Cl\n0.840163 0.582105 0.272021 Cl\n0.689915 0.431858 0.272021 Cl\n0.340163 0.068142 0.258058 Cl\n0.315499 0.337280 0.500000 Cl\n0.431858 0.159837 0.741942 Cl\n0.310085 0.568142 0.727979 Cl\n0.568142 0.840163 0.258058 Cl\n0.405061 0.318510 0.328395 O\n0.182601 0.564053 0.376272 O\n0.576666 0.490116 0.671605 O\n0.923334 0.594939 0.913449 O\n0.806066 0.428507 0.869828 O\n0.817399 0.435947 0.623728 O\n0.193671 0.817399 0.381453 O\n0.737221 0.574633 0.913522 O\n0.594393 0.374051 0.500000 O\n0.806329 0.182601 0.618547 O\n0.762779 0.676301 0.837412 O\n0.558679 0.936238 0.130172 O\n0.161111 0.074633 0.837412 O\n0.693671 0.312218 0.376272 O\n0.306066 0.436238 0.377559 O\n0.925367 0.762779 0.086478 O\n0.076666 0.405061 0.086551 O\n0.509884 0.181490 0.086551 O\n0.823699 0.737221 0.162588 O\n0.681490 0.009884 0.086551 O\n0.009884 0.923334 0.328395 O\n0.374051 0.874051 0.779658 O\n0.490116 0.818510 0.913449 O\n0.423334 0.509884 0.328395 O\n0.661112 0.823699 0.086478 O\n0.941321 0.071493 0.377559 O\n0.564053 0.187782 0.381453 O\n0.094393 0.594393 0.220342 O\n0.318510 0.990116 0.913449 O\n0.436238 0.058679 0.130172 O\n0.094939 0.423334 0.913449 O\n0.574633 0.661112 0.837412 O\n0.338888 0.176301 0.913522 O\n0.563762 0.941321 0.869828 O\n0.935947 0.317399 0.623728 O\n0.838888 0.925367 0.162588 O\n0.193934 0.571493 0.130172 O\n0.405607 0.625949 0.500000 O\n0.074633 0.237221 0.913522 O\n0.428507 0.558679 0.622441 O\n0.571493 0.441321 0.377559 O\n0.064053 0.682601 0.376272 O\n0.625949 0.125949 0.220342 O\n0.818510 0.905061 0.328395 O\n0.441321 0.063762 0.869828 O\n0.682601 0.306329 0.618547 O\n0.990116 0.076666 0.671605 O\n0.063762 0.193934 0.622441 O\n0.693934 0.563762 0.622441 O\n0.874051 0.094393 0.500000 O\n0.181490 0.094939 0.671605 O\n0.312218 0.935946 0.618547 O\n0.187782 0.806329 0.623728 O\n0.262779 0.425367 0.086478 O\n0.237221 0.323699 0.162588 O\n0.323699 0.161112 0.086478 O\n0.676301 0.838888 0.913522 O\n0.306329 0.687782 0.623728 O\n0.317399 0.693671 0.381453 O\n0.812218 0.193671 0.376272 O\n0.928507 0.306066 0.869828 O\n0.687782 0.064053 0.381453 O\n0.125949 0.905607 0.500000 O\n0.905607 0.405607 0.779658 O\n0.936238 0.806066 0.377559 O\n0.058679 0.928507 0.622441 O\n0.176301 0.262779 0.837412 O\n0.905061 0.576666 0.086551 O\n0.435947 0.812218 0.618547 O\n0.071493 0.693934 0.130172 O\n0.425367 0.338888 0.162588 O\n0.594939 0.681490 0.671605 O\n",
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],
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"volume_molar": 12.018006663499788,
"formula_full": "Rb12 Li2 Pr22 Se24 Cl32 O72",
"formula_reduced": "Rb6LiPr11Se12(Cl4O9)4",
"formula_anonymous": "AB6C11D12E16F36",
"energy": -1009.96789267,
"energy_per_atom": -6.158340808963414,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -940.85589267,
"band_gap": 3.2871,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0094786,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.463000Z",
"spacegroup": 140
}
]
}