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{
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"results": [
{
"id": "mp-1025321",
"created_at": "2022-09-04T14:44:18.989609Z",
"structure_string": "Rb2 Cr1 Br2 Cl2\n1.0\n-2.540945 2.540945 8.581710\n2.540945 -2.540945 8.581710\n2.540945 2.540945 -8.581710\nRb Cr Br Cl\n2 1 2 2\ndirect\n0.635542 0.635542 0.000000 Rb\n0.364458 0.364458 0.000000 Rb\n0.000000 0.000000 0.000000 Cr\n0.846863 0.846863 0.000000 Br\n0.153137 0.153137 0.000000 Br\n0.500000 0.000000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n",
"nsites": 7,
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"elements": [
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"Br",
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],
"chemical_system": "Br-Cl-Cr-Rb",
"density": 3.3989246828218476,
"density_atomic": 0.03158447664281965,
"volume": 221.62786102683026,
"volume_molar": 19.06677393487557,
"formula_full": "Rb2 Cr1 Br2 Cl2",
"formula_reduced": "Rb2Cr(BrCl)2",
"formula_anonymous": "AB2C2D2",
"energy": -30.91204579,
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"updated_at": "2021-11-28T01:36:33.659000Z",
"spacegroup": 139
},
{
"id": "mp-558306",
"created_at": "2022-09-04T14:41:17.886064Z",
"structure_string": "Rb4 Cr4 Cl4 O12\n1.0\n7.764753 0.000000 0.000000\n0.000000 8.256311 0.000000\n0.000000 0.102070 8.285651\nRb Cr Cl O\n4 4 4 12\ndirect\n0.143048 0.365894 0.185073 Rb\n0.356952 0.865894 0.185073 Rb\n0.856952 0.634106 0.814927 Rb\n0.643048 0.134106 0.814927 Rb\n0.874485 0.874162 0.222204 Cr\n0.125515 0.125838 0.777796 Cr\n0.625515 0.374162 0.222204 Cr\n0.374485 0.625838 0.777796 Cr\n0.776250 0.361438 0.445344 Cl\n0.223750 0.638562 0.554656 Cl\n0.723750 0.861438 0.445344 Cl\n0.276250 0.138562 0.554656 Cl\n0.499974 0.531330 0.226181 O\n0.739582 0.887186 0.071665 O\n0.999974 0.968670 0.773819 O\n0.990791 0.711120 0.206629 O\n0.239582 0.612814 0.928335 O\n0.490791 0.788880 0.793371 O\n0.000026 0.031330 0.226181 O\n0.500026 0.468670 0.773819 O\n0.009209 0.288880 0.793371 O\n0.509209 0.211120 0.206629 O\n0.260418 0.112814 0.928335 O\n0.760418 0.387186 0.071665 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cl-Cr-O-Rb",
"density": 2.762448341258934,
"density_atomic": 0.04518256857690256,
"volume": 531.1783007455857,
"volume_molar": 13.328460398948042,
"formula_full": "Rb4 Cr4 Cl4 O12",
"formula_reduced": "RbCrClO3",
"formula_anonymous": "ABCD3",
"energy": -152.63985705,
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"energy_uncorrected": -133.94385705,
"band_gap": 2.816,
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"total_magnetization": 0.0011127,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.948000Z",
"spacegroup": 14
},
{
"id": "mp-1198076",
"created_at": "2022-09-04T14:42:17.680155Z",
"structure_string": "Rb8 Cr4 Cl20 O4\n1.0\n0.000000 0.000000 -7.138773\n0.000000 -10.194244 0.000000\n-14.152132 0.000000 0.000000\nRb Cr Cl O\n8 4 20 4\ndirect\n0.696137 0.998545 0.141465 Rb\n0.803863 0.501455 0.641465 Rb\n0.303863 0.498545 0.858535 Rb\n0.196137 0.001455 0.358535 Rb\n0.303863 0.001455 0.858535 Rb\n0.196137 0.498545 0.358535 Rb\n0.696137 0.501455 0.141465 Rb\n0.803863 0.998545 0.641465 Rb\n0.690594 0.750000 0.398751 Cr\n0.809406 0.750000 0.898751 Cr\n0.309406 0.250000 0.601249 Cr\n0.190594 0.250000 0.101249 Cr\n0.953687 0.750000 0.497337 Cl\n0.546313 0.750000 0.997337 Cl\n0.046313 0.250000 0.502663 Cl\n0.453687 0.250000 0.002663 Cl\n0.924204 0.750000 0.266957 Cl\n0.575796 0.750000 0.766957 Cl\n0.075796 0.250000 0.733043 Cl\n0.424204 0.250000 0.233043 Cl\n0.469810 0.750000 0.275417 Cl\n0.030190 0.750000 0.775417 Cl\n0.530190 0.250000 0.724583 Cl\n0.969810 0.250000 0.224583 Cl\n0.706500 0.979615 0.390327 Cl\n0.793500 0.520385 0.890328 Cl\n0.293500 0.479615 0.609672 Cl\n0.206500 0.020385 0.109673 Cl\n0.293500 0.020385 0.609672 Cl\n0.206500 0.479615 0.109673 Cl\n0.706500 0.520385 0.390327 Cl\n0.793500 0.979615 0.890328 Cl\n0.536243 0.750000 0.481133 O\n0.963757 0.750000 0.981133 O\n0.463757 0.250000 0.518867 O\n0.036243 0.250000 0.018867 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Cr",
"Cl",
"O"
],
"chemical_system": "Cl-Cr-O-Rb",
"density": 2.6841490460068043,
"density_atomic": 0.03495441462164798,
"volume": 1029.9128275975895,
"volume_molar": 17.228555606450822,
"formula_full": "Rb8 Cr4 Cl20 O4",
"formula_reduced": "Rb2CrCl5O",
"formula_anonymous": "ABC2D5",
"energy": -165.42496523,
"energy_per_atom": -4.595137923055556,
"energy_above_hull": null,
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"energy_uncorrected": -142.40096523,
"band_gap": 1.0209,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.306000Z",
"spacegroup": 62
},
{
"id": "mp-1219598",
"created_at": "2022-09-04T14:40:18.256211Z",
"structure_string": "Rb2 Cr2 Co2 F12\n1.0\n-3.680379 3.700737 5.250372\n3.680379 -3.700737 5.250372\n3.680379 3.700737 -5.250372\nRb Cr Co F\n2 2 2 12\ndirect\n0.871352 0.121352 0.750000 Rb\n0.128648 0.878648 0.250000 Rb\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.815485 0.565485 0.250000 F\n0.422630 0.172630 0.250000 F\n0.832173 0.185153 0.263405 F\n0.421749 0.568769 0.236595 F\n0.832173 0.568769 0.647020 F\n0.421749 0.185153 0.852980 F\n0.184515 0.434515 0.750000 F\n0.577370 0.827370 0.750000 F\n0.167827 0.814847 0.736595 F\n0.578251 0.431231 0.763405 F\n0.167827 0.431231 0.352980 F\n0.578251 0.814847 0.147020 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Rb",
"Cr",
"Co",
"F"
],
"chemical_system": "Co-Cr-F-Rb",
"density": 3.603732141365901,
"density_atomic": 0.06292767301568003,
"volume": 286.04267625651505,
"volume_molar": 9.569940332132463,
"formula_full": "Rb2 Cr2 Co2 F12",
"formula_reduced": "RbCrCoF6",
"formula_anonymous": "ABCD6",
"energy": -109.83554082,
"energy_per_atom": -6.10197449,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.558000Z",
"spacegroup": 74
},
{
"id": "mp-1219603",
"created_at": "2022-09-04T14:47:04.440079Z",
"structure_string": "Rb2 Cr2 Cu2 F12\n1.0\n-3.586922 3.710115 5.291037\n3.586922 -3.710115 5.291037\n3.586922 3.710115 -5.291037\nRb Cr Cu F\n2 2 2 12\ndirect\n0.369666 0.619666 0.750000 Rb\n0.630334 0.380334 0.250000 Rb\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.312327 0.062327 0.250000 F\n0.931214 0.681214 0.250000 F\n0.333991 0.682641 0.259936 F\n0.922704 0.074054 0.240064 F\n0.333991 0.074054 0.651350 F\n0.922704 0.682641 0.848650 F\n0.687673 0.937673 0.750000 F\n0.068786 0.318786 0.750000 F\n0.666009 0.317359 0.740064 F\n0.077296 0.925946 0.759936 F\n0.666009 0.925946 0.348650 F\n0.077296 0.317359 0.151350 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Rb",
"Cr",
"Cu",
"F"
],
"chemical_system": "Cr-Cu-F-Rb",
"density": 3.7143257832109646,
"density_atomic": 0.06390905724660384,
"volume": 281.6502194758401,
"volume_molar": 9.422984815380016,
"formula_full": "Rb2 Cr2 Cu2 F12",
"formula_reduced": "RbCrCuF6",
"formula_anonymous": "ABCD6",
"energy": -100.44551505,
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"updated_at": "2021-11-28T01:37:52.105000Z",
"spacegroup": 74
},
{
"id": "mp-504649",
"created_at": "2022-09-04T14:47:09.383390Z",
"structure_string": "Rb4 Cr8 Fe4 O32\n1.0\n5.544348 0.000000 0.000000\n0.000000 8.977851 0.000000\n0.000000 0.000000 14.971244\nRb Cr Fe O\n4 8 4 32\ndirect\n0.250000 0.949386 0.379549 Rb\n0.750000 0.050614 0.620451 Rb\n0.750000 0.449386 0.120451 Rb\n0.250000 0.550614 0.879549 Rb\n0.750000 0.244260 0.336129 Cr\n0.250000 0.755740 0.663871 Cr\n0.250000 0.744260 0.163871 Cr\n0.750000 0.255740 0.836129 Cr\n0.750000 0.681602 0.436684 Cr\n0.250000 0.318398 0.563316 Cr\n0.250000 0.181602 0.063316 Cr\n0.750000 0.818398 0.936684 Cr\n0.250000 0.493132 0.343566 Fe\n0.750000 0.506868 0.656434 Fe\n0.750000 0.993132 0.156434 Fe\n0.250000 0.006868 0.843566 Fe\n0.750000 0.858796 0.459744 O\n0.250000 0.141204 0.540256 O\n0.250000 0.358796 0.040256 O\n0.750000 0.641204 0.959744 O\n0.250000 0.712433 0.057989 O\n0.750000 0.287567 0.942011 O\n0.750000 0.212433 0.442011 O\n0.250000 0.787567 0.557989 O\n0.250000 0.418934 0.470083 O\n0.750000 0.581066 0.529917 O\n0.750000 0.918934 0.029917 O\n0.250000 0.081066 0.970083 O\n0.250000 0.577940 0.217505 O\n0.750000 0.422060 0.782495 O\n0.750000 0.077940 0.282495 O\n0.250000 0.922060 0.717505 O\n0.996377 0.342914 0.307604 O\n0.496377 0.657086 0.692396 O\n0.003623 0.842914 0.192396 O\n0.503623 0.157086 0.807604 O\n0.003623 0.657086 0.692396 O\n0.503623 0.342914 0.307604 O\n0.996377 0.157086 0.807604 O\n0.496377 0.842914 0.192396 O\n0.002349 0.143868 0.124644 O\n0.502349 0.856132 0.875356 O\n0.997651 0.643868 0.375356 O\n0.497651 0.356132 0.624644 O\n0.997651 0.856132 0.875356 O\n0.497651 0.143868 0.124644 O\n0.002349 0.356132 0.624644 O\n0.502349 0.643868 0.375356 O\n",
"nsites": 48,
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"elements": [
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"Fe",
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],
"chemical_system": "Cr-Fe-O-Rb",
"density": 3.327258535391448,
"density_atomic": 0.06441106407753282,
"volume": 745.2135853899493,
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"formula_full": "Rb4 Cr8 Fe4 O32",
"formula_reduced": "RbCr2FeO8",
"formula_anonymous": "ABC2D8",
"energy": -359.53279681,
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"updated_at": "2021-11-28T01:37:57.953000Z",
"spacegroup": 62
},
{
"id": "mp-505248",
"created_at": "2022-09-04T14:42:20.827641Z",
"structure_string": "Rb6 Cr2 H12 O12\n1.0\n5.947927 -5.512194 0.000000\n5.947927 5.512194 0.000000\n0.839544 0.000000 8.065809\nRb Cr H O\n6 2 12 12\ndirect\n0.358360 0.141640 0.750000 Rb\n0.141640 0.750000 0.358360 Rb\n0.750000 0.358360 0.141640 Rb\n0.641640 0.858360 0.250000 Rb\n0.858360 0.250000 0.641640 Rb\n0.250000 0.641640 0.858360 Rb\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.905216 0.779515 0.640212 H\n0.779515 0.640212 0.905216 H\n0.640212 0.905216 0.779515 H\n0.720485 0.594784 0.859788 H\n0.594784 0.859788 0.720485 H\n0.859788 0.720485 0.594784 H\n0.094784 0.220485 0.359788 H\n0.220485 0.359788 0.094784 H\n0.359788 0.094784 0.220485 H\n0.279515 0.405216 0.140212 H\n0.405216 0.140212 0.279515 H\n0.140212 0.279515 0.405216 H\n0.053592 0.954839 0.785232 O\n0.954839 0.785232 0.053592 O\n0.785232 0.053592 0.954839 O\n0.545161 0.446408 0.714768 O\n0.446408 0.714768 0.545161 O\n0.714768 0.545161 0.446408 O\n0.946408 0.045161 0.214768 O\n0.045161 0.214768 0.946408 O\n0.214768 0.946408 0.045161 O\n0.454839 0.553592 0.285232 O\n0.553592 0.285232 0.454839 O\n0.285232 0.454839 0.553592 O\n",
"nsites": 32,
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"elements": [
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"H",
"O"
],
"chemical_system": "Cr-H-O-Rb",
"density": 2.5772969795077096,
"density_atomic": 0.06050369878900054,
"volume": 528.8932848815772,
"volume_molar": 9.953343151798869,
"formula_full": "Rb6 Cr2 H12 O12",
"formula_reduced": "Rb3Cr(HO)6",
"formula_anonymous": "AB3C6D6",
"energy": -151.10981483999998,
"energy_per_atom": -4.7221817137499995,
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"updated_at": "2021-11-28T01:35:41.562000Z",
"spacegroup": 167
},
{
"id": "mp-1200241",
"created_at": "2022-09-04T14:39:59.702041Z",
"structure_string": "Rb6 Cr2 H12 O12\n1.0\n5.651587 3.262945 3.970465\n-5.651587 3.262945 3.970465\n0.000000 -6.525890 3.970465\nRb Cr H O\n6 2 12 12\ndirect\n0.626130 0.873870 0.250000 Rb\n0.873870 0.250000 0.626130 Rb\n0.250000 0.626130 0.873870 Rb\n0.126130 0.750000 0.373870 Rb\n0.750000 0.373870 0.126130 Rb\n0.373870 0.126130 0.750000 Rb\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.075096 0.124461 0.312253 H\n0.124461 0.312253 0.075096 H\n0.312253 0.075096 0.124461 H\n0.575096 0.812253 0.624461 H\n0.812253 0.624461 0.575096 H\n0.624461 0.575096 0.812253 H\n0.924904 0.875539 0.687747 H\n0.875539 0.687747 0.924904 H\n0.687747 0.924904 0.875539 H\n0.424904 0.187747 0.375539 H\n0.187747 0.375539 0.424904 H\n0.375539 0.424904 0.187747 H\n0.956532 0.095235 0.251595 O\n0.095235 0.251595 0.956532 O\n0.251595 0.956532 0.095235 O\n0.456532 0.751595 0.595235 O\n0.751595 0.595235 0.456532 O\n0.595235 0.456532 0.751595 O\n0.043468 0.904765 0.748405 O\n0.904765 0.748405 0.043468 O\n0.748405 0.043468 0.904765 O\n0.543468 0.248405 0.404765 O\n0.248405 0.404765 0.543468 O\n0.404765 0.543468 0.248405 O\n",
"nsites": 32,
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"elements": [
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"H",
"O"
],
"chemical_system": "Cr-H-O-Rb",
"density": 3.102842450692047,
"density_atomic": 0.07284121562981652,
"volume": 439.3117237722383,
"volume_molar": 8.267490743983304,
"formula_full": "Rb6 Cr2 H12 O12",
"formula_reduced": "Rb3Cr(HO)6",
"formula_anonymous": "AB3C6D6",
"energy": -176.70924631999998,
"energy_per_atom": -5.522163947499999,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:42.398000Z",
"spacegroup": 167
},
{
"id": "mp-1112407",
"created_at": "2022-09-04T14:47:37.231403Z",
"structure_string": "Rb2 Cr1 Hg1 F6\n1.0\n6.657218 0.000000 0.000000\n3.328609 5.765320 0.000000\n3.328609 1.921773 5.435596\nRb Cr Hg F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Hg\n0.198685 0.801315 0.198685 F\n0.801315 0.801315 0.198685 F\n0.801315 0.198685 0.801315 F\n0.801315 0.198685 0.198685 F\n0.198685 0.801315 0.801315 F\n0.198685 0.198685 0.801315 F\n",
"nsites": 10,
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"elements": [
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"Cr",
"Hg",
"F"
],
"chemical_system": "Cr-F-Hg-Rb",
"density": 4.278327158487132,
"density_atomic": 0.047933223185722094,
"volume": 208.62356702477516,
"volume_molar": 12.563604864764905,
"formula_full": "Rb2 Cr1 Hg1 F6",
"formula_reduced": "Rb2CrHgF6",
"formula_anonymous": "ABC2D6",
"energy": -49.10773109,
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"band_gap": 0.0,
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},
{
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],
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"formula_full": "Rb4 Cr2 I4 Cl4",
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},
{
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],
"chemical_system": "Cl-Cr-I-Rb",
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"formula_full": "Rb4 Cr2 I4 Cl4",
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},
{
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"structure_string": "Rb2 Cr2 Ni2 F12\n1.0\n-3.660285 3.675758 5.235210\n3.660285 -3.675758 5.235210\n3.660285 3.675758 -5.235210\nRb Cr Ni F\n2 2 2 12\ndirect\n0.370171 0.120171 0.250000 Rb\n0.629829 0.879829 0.750000 Rb\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.316775 0.566775 0.750000 F\n0.925368 0.175368 0.750000 F\n0.329313 0.185819 0.759824 F\n0.925995 0.569489 0.740176 F\n0.329313 0.569489 0.143494 F\n0.925995 0.185819 0.356506 F\n0.683225 0.433225 0.250000 F\n0.074632 0.824632 0.250000 F\n0.670687 0.814181 0.240176 F\n0.074005 0.430511 0.259824 F\n0.670687 0.430511 0.856506 F\n0.074005 0.814181 0.643494 F\n",
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"elements": [
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"updated_at": "2021-11-28T01:34:31.421000Z",
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}
]
}