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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=12146",
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"results": [
{
"id": "mp-1235974",
"created_at": "2022-09-04T14:42:50.638197Z",
"structure_string": "Rb1 Li1 Cu2 H3 S2 O10\n1.0\n-4.609523 -3.216733 1.703007\n4.596171 -3.190794 -1.686723\n5.153922 -3.210664 5.986991\nRb Li Cu H S O\n1 1 2 3 2 10\ndirect\n0.465627 0.003177 0.532619 Rb\n0.133752 0.557193 0.310913 Li\n0.018954 0.484606 0.989098 Cu\n0.530754 0.989119 0.989729 Cu\n0.744015 0.535563 0.720853 H\n0.381389 0.447168 0.159261 H\n0.598569 0.526611 0.874091 H\n0.078501 0.175482 0.745729 S\n0.875745 0.819700 0.307536 S\n0.798933 0.022507 0.794788 O\n0.181882 0.405894 0.795455 O\n0.156261 0.945773 0.275886 O\n0.783536 0.570222 0.275675 O\n0.701652 0.441582 0.856133 O\n0.303876 0.581812 0.112439 O\n0.189245 0.958513 0.849460 O\n0.786546 0.044275 0.172821 O\n0.153746 0.298084 0.549810 O\n0.775664 0.733640 0.491704 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Rb",
"Li",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Li-O-Rb-S",
"density": 3.191734186100622,
"density_atomic": 0.08176458226447515,
"volume": 232.37445204016,
"volume_molar": 7.3652192590195416,
"formula_full": "Rb1 Li1 Cu2 H3 S2 O10",
"formula_reduced": "RbLiCu2H3(SO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -110.09965688,
"energy_per_atom": -5.794718783157895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.22965687999998,
"band_gap": 0.2804999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9913477,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.288000Z",
"spacegroup": 8
},
{
"id": "mp-1235688",
"created_at": "2022-09-04T14:44:00.857177Z",
"structure_string": "Rb1 Li1 Cu2 H3 S2 O10\n1.0\n-4.495225 -3.013251 2.429796\n4.493792 -3.007574 -2.427442\n3.939290 -3.011868 6.014573\nRb Li Cu H S O\n1 1 2 3 2 10\ndirect\n0.512910 0.962881 0.524522 Rb\n0.385319 0.344359 0.269960 Li\n0.006297 0.498420 0.994020 Cu\n0.508016 0.000133 0.994022 Cu\n0.754148 0.509864 0.735698 H\n0.202941 0.567701 0.229436 H\n0.584150 0.509077 0.907457 H\n0.090180 0.184560 0.725066 S\n0.913411 0.790526 0.295302 S\n0.785744 0.017606 0.790833 O\n0.190763 0.423298 0.790889 O\n0.221693 0.965171 0.227927 O\n0.806706 0.549835 0.227521 O\n0.691645 0.432666 0.875802 O\n0.300910 0.591163 0.107998 O\n0.191350 0.007264 0.801354 O\n0.811817 0.966511 0.221096 O\n0.185570 0.297535 0.517026 O\n0.824602 0.672350 0.501404 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Rb",
"Li",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Li-O-Rb-S",
"density": 3.366085838904662,
"density_atomic": 0.08623105385246776,
"volume": 220.33825578088138,
"volume_molar": 6.9837262690807975,
"formula_full": "Rb1 Li1 Cu2 H3 S2 O10",
"formula_reduced": "RbLiCu2H3(SO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -109.64271341,
"energy_per_atom": -5.7706691268421055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.77271341,
"band_gap": 0.1067,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999979,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.081000Z",
"spacegroup": 8
},
{
"id": "mp-1236531",
"created_at": "2022-09-04T14:44:43.327109Z",
"structure_string": "Rb1 Li1 Cu2 H3 S2 O10\n1.0\n-4.065333 -3.372906 2.095783\n4.062447 -3.368995 -2.094990\n4.213508 -3.369407 6.354221\nRb Li Cu H S O\n1 1 2 3 2 10\ndirect\n0.403803 0.905259 0.500357 Rb\n0.868174 0.368382 0.497700 Li\n0.001537 0.480398 0.018396 Cu\n0.503906 0.001236 0.986832 Cu\n0.714128 0.509579 0.815141 H\n0.330952 0.528233 0.180347 H\n0.521085 0.492205 0.992111 H\n0.075286 0.199911 0.727432 S\n0.927655 0.806498 0.270993 S\n0.786005 0.109617 0.749642 O\n0.154346 0.406250 0.803136 O\n0.208878 0.960337 0.196055 O\n0.856343 0.540139 0.247719 O\n0.656941 0.410633 0.943064 O\n0.355956 0.602344 0.052911 O\n0.150092 0.972126 0.806536 O\n0.780471 0.963898 0.191974 O\n0.193162 0.331305 0.531009 O\n0.860404 0.726381 0.467645 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Rb",
"Li",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Li-O-Rb-S",
"density": 3.174603744067966,
"density_atomic": 0.08132574138514832,
"volume": 233.62836509560273,
"volume_molar": 7.404962632286266,
"formula_full": "Rb1 Li1 Cu2 H3 S2 O10",
"formula_reduced": "RbLiCu2H3(SO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -109.7248964,
"energy_per_atom": -5.774994547368421,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -102.8548964,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0091654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.856000Z",
"spacegroup": 1
},
{
"id": "mp-1235141",
"created_at": "2022-09-04T14:47:27.645419Z",
"structure_string": "Rb1 Li1 Cu2 H3 S2 O10\n1.0\n-4.323754 -3.087416 2.398490\n4.504676 -3.455040 -2.586752\n3.823050 -3.208329 5.774824\nRb Li Cu H S O\n1 1 2 3 2 10\ndirect\n0.492486 0.002518 0.504926 Rb\n0.255701 0.223588 0.997206 Li\n0.989725 0.508091 0.000307 Cu\n0.521496 0.898522 0.046492 Cu\n0.739077 0.559227 0.756949 H\n0.237258 0.446661 0.229552 H\n0.585509 0.558270 0.955728 H\n0.065961 0.221963 0.708965 S\n0.923884 0.776750 0.291252 S\n0.766727 0.074119 0.778793 O\n0.154982 0.445080 0.774440 O\n0.226759 0.925752 0.213808 O\n0.823629 0.548979 0.237547 O\n0.681762 0.479642 0.899731 O\n0.294899 0.529012 0.087760 O\n0.175158 0.059277 0.802575 O\n0.834756 0.959629 0.193568 O\n0.163588 0.317034 0.498983 O\n0.832434 0.697280 0.500418 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Rb",
"Li",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Li-O-Rb-S",
"density": 3.2244520658349654,
"density_atomic": 0.08260273594929883,
"volume": 230.01659426465136,
"volume_molar": 7.290485830513364,
"formula_full": "Rb1 Li1 Cu2 H3 S2 O10",
"formula_reduced": "RbLiCu2H3(SO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -110.0745545,
"energy_per_atom": -5.793397605263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.2045545,
"band_gap": 0.0469000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9993041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.398000Z",
"spacegroup": 1
},
{
"id": "mp-699447",
"created_at": "2022-09-04T14:41:18.720279Z",
"structure_string": "Rb4 Li4 H16 S8 N8 O24\n1.0\n7.947459 0.000000 0.000000\n-1.413756 9.877302 0.000000\n-0.703651 -3.690878 10.289860\nRb Li H S N O\n4 4 16 8 8 24\ndirect\n0.759320 0.102051 0.145117 Rb\n0.240680 0.897949 0.854883 Rb\n0.223190 0.904574 0.339829 Rb\n0.776810 0.095426 0.660171 Rb\n0.889862 0.723600 0.052370 Li\n0.110138 0.276400 0.947630 Li\n0.115655 0.289721 0.457257 Li\n0.884345 0.710279 0.542743 Li\n0.548721 0.656538 0.849731 H\n0.451279 0.343462 0.150269 H\n0.690804 0.583926 0.751675 H\n0.309196 0.416074 0.248325 H\n0.534939 0.656395 0.326340 H\n0.465061 0.343605 0.673660 H\n0.542884 0.662146 0.173215 H\n0.457116 0.337854 0.826785 H\n0.501981 0.319961 0.387358 H\n0.498019 0.680039 0.612642 H\n0.557274 0.186758 0.435253 H\n0.442726 0.813242 0.564747 H\n0.223690 0.508211 0.783299 H\n0.776310 0.491789 0.216701 H\n0.026616 0.525710 0.825336 H\n0.973384 0.474290 0.174664 H\n0.746338 0.825528 0.826847 S\n0.253662 0.174472 0.173153 S\n0.732030 0.834150 0.322721 S\n0.267970 0.165850 0.677279 S\n0.759354 0.381037 0.508894 S\n0.240646 0.618963 0.491106 S\n0.233667 0.609250 0.996709 S\n0.766333 0.390750 0.003291 S\n0.619243 0.665477 0.775886 N\n0.380757 0.334523 0.224114 N\n0.613483 0.671248 0.258834 N\n0.386517 0.328752 0.741166 N\n0.557059 0.295365 0.464099 N\n0.442941 0.704635 0.535901 N\n0.152822 0.574655 0.843382 N\n0.847178 0.425345 0.156618 N\n0.630957 0.930709 0.856381 O\n0.369043 0.069291 0.143619 O\n0.842759 0.828656 0.717218 O\n0.157241 0.171344 0.282782 O\n0.864259 0.839566 0.942114 O\n0.135741 0.160434 0.057886 O\n0.623380 0.945235 0.359883 O\n0.376620 0.054765 0.640117 O\n0.836165 0.829551 0.437102 O\n0.163835 0.170449 0.562898 O\n0.836707 0.849468 0.220139 O\n0.163293 0.150532 0.779861 O\n0.761887 0.515156 0.480860 O\n0.238113 0.484844 0.519140 O\n0.869406 0.286330 0.431794 O\n0.130594 0.713670 0.568206 O\n0.792542 0.401372 0.648173 O\n0.207458 0.598628 0.351827 O\n0.412329 0.675752 0.002657 O\n0.587671 0.324248 0.997343 O\n0.131767 0.710440 0.074976 O\n0.868233 0.289560 0.925024 O\n0.220215 0.476573 0.030085 O\n0.779785 0.523427 0.969915 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Rb",
"Li",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-Li-N-O-Rb-S",
"density": 2.3401188695595447,
"density_atomic": 0.07923259487050889,
"volume": 807.7483781087346,
"volume_molar": 7.600585049425786,
"formula_full": "Rb4 Li4 H16 S8 N8 O24",
"formula_reduced": "RbLiH4S2(NO3)2",
"formula_anonymous": "ABC2D2E4F6",
"energy": -377.90447203,
"energy_per_atom": -5.90475737546875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -358.52847203,
"band_gap": 5.2525,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006147,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.342000Z",
"spacegroup": 2
},
{
"id": "mp-760023",
"created_at": "2022-09-04T14:41:50.242513Z",
"structure_string": "Rb2 Li2 Mn2 P6 H2 O20\n1.0\n4.541278 5.917478 0.000000\n-4.541278 5.917478 0.000000\n0.000000 3.103200 9.075283\nRb Li Mn P H O\n2 2 2 6 2 20\ndirect\n0.462601 0.545446 0.735329 Rb\n0.545446 0.462601 0.235329 Rb\n0.853210 0.069029 0.481950 Li\n0.069029 0.853210 0.981950 Li\n0.507089 0.000969 0.000173 Mn\n0.000969 0.507089 0.500173 Mn\n0.851480 0.717089 0.811126 P\n0.873944 0.123151 0.744005 P\n0.717089 0.851480 0.311126 P\n0.283774 0.150665 0.692962 P\n0.123151 0.873944 0.244005 P\n0.150665 0.283774 0.192962 P\n0.485119 0.003830 0.520343 H\n0.003830 0.485119 0.020343 H\n0.874948 0.928768 0.698570 O\n0.928768 0.874948 0.198570 O\n0.873083 0.593342 0.703649 O\n0.654977 0.748487 0.909475 O\n0.983121 0.372174 0.106297 O\n0.748487 0.654977 0.409475 O\n0.856166 0.262401 0.599163 O\n0.735787 0.152518 0.883825 O\n0.593342 0.873083 0.203649 O\n0.372174 0.983121 0.606297 O\n0.671184 0.014548 0.395437 O\n0.385119 0.139665 0.811921 O\n0.262401 0.856166 0.099163 O\n0.152518 0.735787 0.383825 O\n0.248142 0.342492 0.592637 O\n0.014548 0.671184 0.895437 O\n0.342492 0.248142 0.092637 O\n0.139665 0.385119 0.311921 O\n0.080652 0.086897 0.784136 O\n0.086897 0.080652 0.284136 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Rb",
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-Rb",
"density": 2.7321903236180236,
"density_atomic": 0.06970661666905209,
"volume": 487.75857479100847,
"volume_molar": 8.639267042024825,
"formula_full": "Rb2 Li2 Mn2 P6 H2 O20",
"formula_reduced": "RbLiMnP3HO10",
"formula_anonymous": "ABCDE3F10",
"energy": -248.2535247,
"energy_per_atom": -7.301574255882353,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -231.1775247,
"band_gap": 3.3555,
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"is_magnetic": true,
"total_magnetization": 10.0129815,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.802000Z",
"spacegroup": 9
},
{
"id": "mp-607785",
"created_at": "2022-09-04T14:46:24.275987Z",
"structure_string": "Rb12 Li2 Nd22 Se24 Cl32 O72\n1.0\n-8.009616 8.009616 12.578987\n8.009616 -8.009616 12.578987\n8.009616 8.009616 -12.578987\nRb Li Nd Se Cl O\n12 2 22 24 32 72\ndirect\n0.629666 0.620258 0.249924 Rb\n0.379742 0.629666 0.009407 Rb\n0.876655 0.376655 0.253309 Rb\n0.123345 0.623345 0.746691 Rb\n0.623345 0.876655 0.500000 Rb\n0.870334 0.120258 0.990593 Rb\n0.620258 0.370334 0.990593 Rb\n0.129666 0.879742 0.009407 Rb\n0.120258 0.129666 0.249924 Rb\n0.370334 0.379742 0.750076 Rb\n0.879742 0.870334 0.750076 Rb\n0.376655 0.123345 0.500000 Rb\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.996679 0.254160 0.500000 Nd\n0.254160 0.754160 0.257480 Nd\n0.250000 0.507048 0.257048 Nd\n0.250000 0.250000 0.000000 Nd\n0.007048 0.750000 0.257048 Nd\n0.500000 0.000000 0.000000 Nd\n0.503321 0.003321 0.257480 Nd\n0.000000 0.000000 0.500000 Nd\n0.245840 0.503321 0.500000 Nd\n0.750000 0.492952 0.742952 Nd\n0.992952 0.250000 0.742952 Nd\n0.250000 0.992952 0.742952 Nd\n0.745840 0.245840 0.742520 Nd\n0.750000 0.750000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.754160 0.496679 0.500000 Nd\n0.750000 0.007048 0.257048 Nd\n0.003321 0.745840 0.500000 Nd\n0.000000 0.500000 0.000000 Nd\n0.496679 0.996679 0.742520 Nd\n0.492952 0.750000 0.742952 Nd\n0.507048 0.250000 0.257048 Nd\n0.779406 0.063769 0.500000 Se\n0.010741 0.281683 0.972030 Se\n0.279406 0.779406 0.715637 Se\n0.936231 0.436231 0.715637 Se\n0.961289 0.989259 0.270943 Se\n0.809653 0.781683 0.270943 Se\n0.218317 0.489259 0.027970 Se\n0.461289 0.190347 0.972030 Se\n0.720594 0.220594 0.284363 Se\n0.038711 0.010741 0.729057 Se\n0.190347 0.218317 0.729057 Se\n0.989259 0.718317 0.027970 Se\n0.436231 0.720594 0.500000 Se\n0.510741 0.538711 0.729057 Se\n0.489259 0.461289 0.270943 Se\n0.220594 0.936231 0.500000 Se\n0.309653 0.038711 0.027970 Se\n0.690347 0.961289 0.972030 Se\n0.538711 0.809653 0.027970 Se\n0.281683 0.309653 0.270943 Se\n0.718317 0.690347 0.729057 Se\n0.781683 0.510741 0.972030 Se\n0.563769 0.279406 0.500000 Se\n0.063769 0.563769 0.284363 Se\n0.815624 0.315624 0.977786 Cl\n0.423422 0.923422 0.500000 Cl\n0.422761 0.422761 0.000000 Cl\n0.837838 0.815624 0.500000 Cl\n0.576578 0.076578 0.500000 Cl\n0.690585 0.432579 0.273489 Cl\n0.432579 0.159090 0.741993 Cl\n0.162162 0.184376 0.500000 Cl\n0.577239 0.577239 0.000000 Cl\n0.922761 0.922761 0.000000 Cl\n0.662162 0.162162 0.977786 Cl\n0.076578 0.576578 0.500000 Cl\n0.184376 0.684376 0.022214 Cl\n0.417097 0.690585 0.258007 Cl\n0.917097 0.659090 0.726511 Cl\n0.077239 0.077239 0.000000 Cl\n0.567421 0.840910 0.258007 Cl\n0.840910 0.582903 0.273489 Cl\n0.582903 0.309415 0.741993 Cl\n0.340910 0.067421 0.258007 Cl\n0.190585 0.917097 0.258007 Cl\n0.659090 0.932579 0.741993 Cl\n0.315624 0.337838 0.500000 Cl\n0.932579 0.190585 0.273489 Cl\n0.082903 0.340910 0.273489 Cl\n0.923422 0.423422 0.500000 Cl\n0.337838 0.837838 0.022214 Cl\n0.809415 0.082903 0.741993 Cl\n0.309415 0.567421 0.726511 Cl\n0.067421 0.809415 0.726511 Cl\n0.159090 0.417097 0.726511 Cl\n0.684376 0.662162 0.500000 Cl\n0.923084 0.594005 0.912765 O\n0.440992 0.063143 0.869586 O\n0.063857 0.683209 0.376229 O\n0.071405 0.693557 0.130414 O\n0.489682 0.818760 0.912765 O\n0.683209 0.306980 0.619352 O\n0.337982 0.175925 0.913055 O\n0.405995 0.318760 0.329079 O\n0.575074 0.662018 0.837943 O\n0.175925 0.262869 0.837943 O\n0.312372 0.936143 0.619352 O\n0.405292 0.625582 0.500000 O\n0.806443 0.428595 0.869586 O\n0.063143 0.193557 0.622152 O\n0.559008 0.936857 0.130414 O\n0.905995 0.576916 0.087235 O\n0.262869 0.424926 0.086945 O\n0.187628 0.806980 0.623771 O\n0.237131 0.324075 0.162057 O\n0.625582 0.125582 0.220290 O\n0.662018 0.824075 0.086945 O\n0.594005 0.681240 0.670921 O\n0.075074 0.237131 0.913055 O\n0.436143 0.812372 0.619352 O\n0.737131 0.575074 0.913055 O\n0.510318 0.181240 0.087235 O\n0.316791 0.693020 0.380648 O\n0.874418 0.094708 0.500000 O\n0.837982 0.924926 0.162057 O\n0.076916 0.405995 0.087235 O\n0.576916 0.489682 0.670921 O\n0.693557 0.563143 0.622152 O\n0.594708 0.374418 0.500000 O\n0.928595 0.306443 0.869586 O\n0.094005 0.423084 0.912765 O\n0.306443 0.436857 0.377848 O\n0.693020 0.312372 0.376229 O\n0.424926 0.337982 0.162057 O\n0.936143 0.316791 0.623771 O\n0.675925 0.837982 0.913055 O\n0.094708 0.594708 0.220290 O\n0.436857 0.059008 0.130414 O\n0.193557 0.571405 0.130414 O\n0.905292 0.405292 0.779710 O\n0.318760 0.989682 0.912765 O\n0.681240 0.010318 0.087235 O\n0.818760 0.905995 0.329079 O\n0.936857 0.806443 0.377848 O\n0.762869 0.675925 0.837943 O\n0.687628 0.063857 0.380648 O\n0.816791 0.436143 0.623771 O\n0.324075 0.162018 0.086945 O\n0.563857 0.187628 0.380648 O\n0.306980 0.687628 0.623771 O\n0.183209 0.563857 0.376229 O\n0.940992 0.071405 0.377848 O\n0.563143 0.940992 0.869586 O\n0.571405 0.440992 0.377848 O\n0.824075 0.737131 0.162057 O\n0.125582 0.905292 0.500000 O\n0.812372 0.193020 0.376229 O\n0.193020 0.816791 0.380648 O\n0.806980 0.183209 0.619352 O\n0.374418 0.874418 0.779710 O\n0.010318 0.923084 0.329079 O\n0.428595 0.559008 0.622152 O\n0.181240 0.094005 0.670921 O\n0.059008 0.928595 0.622152 O\n0.989682 0.076916 0.670921 O\n0.924926 0.762869 0.086945 O\n0.162018 0.075074 0.837943 O\n0.423084 0.510318 0.329079 O\n",
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{
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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 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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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"elements": [
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"formula_full": "Rb12 Li2 Pr22 Se24 Cl32 O72",
"formula_reduced": "Rb6LiPr11Se12(Cl4O9)4",
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},
{
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"created_at": "2022-09-04T14:40:05.861178Z",
"structure_string": "Rb2 Mg1 Cu4 H5 S4 O20\n1.0\n9.649527 -0.756485 6.590532\n3.957055 4.723873 0.493206\n-1.136734 0.021016 8.290624\nRb Mg Cu H S O\n2 1 4 5 4 20\ndirect\n0.018685 0.466299 0.536174 Rb\n0.473196 0.525116 0.501320 Rb\n0.944091 0.553049 0.193768 Mg\n0.280158 0.969334 0.988211 Cu\n0.281684 0.462351 0.988475 Cu\n0.737414 0.010299 0.992709 Cu\n0.735621 0.518138 0.997593 Cu\n0.188900 0.308520 0.833609 H\n0.312561 0.686784 0.186710 H\n0.540912 0.458862 0.959113 H\n0.715659 0.284923 0.761663 H\n0.696553 0.811331 0.233790 H\n0.414876 0.087921 0.271724 S\n0.064446 0.935989 0.749158 S\n0.908187 0.089128 0.317552 S\n0.605437 0.892306 0.686577 S\n0.014982 0.182424 0.239097 O\n0.013369 0.783473 0.243994 O\n0.313406 0.187021 0.189950 O\n0.322978 0.184779 0.477190 O\n0.172714 0.324341 0.959357 O\n0.357601 0.641023 0.050579 O\n0.157615 0.853147 0.543240 O\n0.518330 0.184486 0.203155 O\n0.164822 0.826285 0.830342 O\n0.504362 0.190782 0.737225 O\n0.515785 0.785660 0.207797 O\n0.801354 0.193237 0.246411 O\n0.502668 0.797903 0.738820 O\n0.827287 0.175324 0.522601 O\n0.662410 0.338208 0.902242 O\n0.791668 0.712564 0.107030 O\n0.721369 0.774389 0.478408 O\n0.691374 0.807325 0.787563 O\n0.960775 0.239108 0.825285 O\n0.959609 0.841506 0.808444 O\n",
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -198.67702698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0170255,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:41.496000Z",
"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,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.23977024,
"band_gap": 1.9152,
"is_gap_direct": false,
"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",
"structure_string": "Rb2 Mg1 Cu4 H5 S4 O20\n1.0\n9.746903 -0.316349 6.228648\n4.191061 4.770477 0.539873\n-1.503042 0.330781 8.307020\nRb Mg Cu H S O\n2 1 4 5 4 20\ndirect\n0.982568 0.484230 0.488076 Rb\n0.531337 0.507386 0.477607 Rb\n0.242008 0.405804 0.715441 Mg\n0.256007 0.987774 0.992199 Cu\n0.253911 0.471518 0.034912 Cu\n0.760051 0.990687 0.990592 Cu\n0.758902 0.486500 0.001967 Cu\n0.037631 0.455230 0.004385 H\n0.308356 0.706060 0.208906 H\n0.480061 0.520699 0.024729 H\n0.706909 0.301481 0.810441 H\n0.786208 0.723442 0.185970 H\n0.431884 0.085163 0.277791 S\n0.088042 0.908762 0.679496 S\n0.938727 0.060779 0.262094 S\n0.562290 0.933570 0.723236 S\n0.046361 0.137558 0.194987 O\n0.039646 0.760243 0.229715 O\n0.320973 0.195224 0.198662 O\n0.332961 0.180474 0.478283 O\n0.158007 0.340365 0.943551 O\n0.355411 0.644223 0.077403 O\n0.165976 0.857997 0.485624 O\n0.529076 0.178226 0.229405 O\n0.214927 0.755910 0.741968 O\n0.436303 0.244190 0.774098 O\n0.536459 0.784212 0.221392 O\n0.842637 0.143984 0.163842 O\n0.470163 0.827165 0.787065 O\n0.835988 0.192866 0.455474 O\n0.666582 0.336625 0.940117 O\n0.840916 0.658413 0.054846 O\n0.654390 0.832815 0.527965 O\n0.661300 0.867211 0.812718 O\n0.976823 0.202289 0.772709 O\n0.004495 0.784050 0.731550 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Rb",
"Mg",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-Rb-S",
"density": 3.33790911316175,
"density_atomic": 0.08016384700837281,
"volume": 449.0802443181143,
"volume_molar": 7.512290121719095,
"formula_full": "Rb2 Mg1 Cu4 H5 S4 O20",
"formula_reduced": "Rb2MgCu4H5(SO5)4",
"formula_anonymous": "AB2C4D4E5F20",
"energy": -212.47792025,
"energy_per_atom": -5.902164451388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.73792025,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.386000Z",
"spacegroup": 1
}
]
}