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{
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"results": [
{
"id": "mp-1219568",
"created_at": "2022-09-04T14:39:20.471914Z",
"structure_string": "Rb2 C2 N2 O2\n1.0\n-3.192872 3.205808 3.766085\n3.192872 -3.205808 3.766085\n3.192872 3.205808 -3.766085\nRb C N O\n2 2 2 2\ndirect\n0.248043 0.000000 0.248043 Rb\n0.748043 0.500000 0.248043 Rb\n0.001385 0.247742 0.749127 C\n0.501385 0.752258 0.753643 C\n0.134712 0.116425 0.751137 N\n0.634713 0.883575 0.018288 N\n0.865859 0.384735 0.750594 O\n0.365859 0.615265 0.481125 O\n",
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],
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},
{
"id": "mp-1209688",
"created_at": "2022-09-04T14:46:29.482236Z",
"structure_string": "Rb2 C8 N6 O8\n1.0\n5.036439 0.000000 0.000000\n0.994130 8.212569 0.000000\n2.496822 2.662774 9.208770\nRb C N O\n2 8 6 8\ndirect\n0.271482 0.208155 0.287758 Rb\n0.728518 0.791845 0.712242 Rb\n0.178165 0.409598 0.805541 C\n0.821835 0.590402 0.194459 C\n0.700037 0.729950 0.290513 C\n0.299963 0.270050 0.709487 C\n0.817991 0.212460 0.929573 C\n0.182009 0.787540 0.070427 C\n0.111560 0.119254 0.733736 C\n0.888440 0.880746 0.266264 C\n0.896013 0.105687 0.841748 N\n0.103987 0.894313 0.158252 N\n0.957513 0.357044 0.902676 N\n0.042487 0.642956 0.097324 N\n0.479211 0.706506 0.375991 N\n0.520789 0.293494 0.624009 N\n0.385577 0.817304 0.967340 O\n0.614423 0.182696 0.032660 O\n0.188309 0.031361 0.646671 O\n0.811691 0.968639 0.353329 O\n0.260253 0.662639 0.454137 O\n0.739747 0.337361 0.545863 O\n0.688959 0.463079 0.232202 O\n0.311041 0.536921 0.767798 O\n",
"nsites": 24,
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"elements": [
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],
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"formula_full": "Rb2 C8 N6 O8",
"formula_reduced": "RbC4N3O4",
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"updated_at": "2021-11-28T01:37:39.217000Z",
"spacegroup": 2
},
{
"id": "mp-8774",
"created_at": "2022-09-04T14:42:17.347832Z",
"structure_string": "Rb6 C2 O6 F2\n1.0\n6.219625 -3.994369 0.000000\n6.219625 3.994369 0.000000\n3.654361 0.000000 6.425291\nRb C O F\n6 2 6 2\ndirect\n0.329229 0.750000 0.170771 Rb\n0.170771 0.329229 0.750000 Rb\n0.750000 0.170771 0.329229 Rb\n0.670771 0.250000 0.829229 Rb\n0.829229 0.670771 0.250000 Rb\n0.250000 0.829229 0.670771 Rb\n0.250000 0.250000 0.250000 C\n0.750000 0.750000 0.750000 C\n0.914020 0.750000 0.585980 O\n0.585980 0.914020 0.750000 O\n0.750000 0.585980 0.914020 O\n0.085980 0.250000 0.414020 O\n0.250000 0.414020 0.085980 O\n0.414020 0.085980 0.250000 O\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.500000 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"C",
"O",
"F"
],
"chemical_system": "C-F-O-Rb",
"density": 3.489159557545637,
"density_atomic": 0.05011696954553363,
"volume": 319.2531421011649,
"volume_molar": 12.016170998784355,
"formula_full": "Rb6 C2 O6 F2",
"formula_reduced": "Rb3CO3F",
"formula_anonymous": "ABC3D3",
"energy": -94.21622297,
"energy_per_atom": -5.888513935625,
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"updated_at": "2021-11-28T01:35:41.322000Z",
"spacegroup": 167
},
{
"id": "mp-1209379",
"created_at": "2022-09-04T14:42:27.838511Z",
"structure_string": "Rb4 C4 O4 F12\n1.0\n7.437861 0.000000 0.000000\n0.000000 5.743424 0.000000\n0.000000 0.026432 9.012977\nRb C O F\n4 4 4 12\ndirect\n0.657431 0.256563 0.178875 Rb\n0.342569 0.743437 0.821125 Rb\n0.157431 0.743437 0.321125 Rb\n0.842569 0.256563 0.678875 Rb\n0.203444 0.272541 0.066699 C\n0.796556 0.727459 0.933301 C\n0.703444 0.727459 0.433301 C\n0.296556 0.272541 0.566699 C\n0.298121 0.445926 0.081513 O\n0.701879 0.554074 0.918487 O\n0.798121 0.554074 0.418487 O\n0.201879 0.445926 0.581513 O\n0.059372 0.241458 0.172223 F\n0.940628 0.758542 0.827777 F\n0.559372 0.758542 0.327777 F\n0.440628 0.241458 0.672223 F\n0.296404 0.047388 0.081643 F\n0.703596 0.952612 0.918357 F\n0.796404 0.952612 0.418357 F\n0.203596 0.047388 0.581643 F\n0.386267 0.241745 0.428126 F\n0.613733 0.758255 0.571874 F\n0.886267 0.758255 0.071874 F\n0.113733 0.241745 0.928126 F\n",
"nsites": 24,
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"elements": [
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"F"
],
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"density": 2.9408831742379147,
"density_atomic": 0.06233386302972678,
"volume": 385.0234661143092,
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"formula_full": "Rb4 C4 O4 F12",
"formula_reduced": "RbCOF3",
"formula_anonymous": "ABCD3",
"energy": -139.26867446,
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"updated_at": "2021-11-28T01:35:52.775000Z",
"spacegroup": 14
},
{
"id": "mp-1209683",
"created_at": "2022-09-04T14:40:24.579391Z",
"structure_string": "Rb8 Ca8 Be12 F48\n1.0\n10.711930 0.000000 0.000000\n0.000000 10.711930 0.000000\n0.000000 0.000000 10.711930\nRb Ca Be F\n8 8 12 48\ndirect\n0.049421 0.049421 0.049421 Rb\n0.450579 0.950579 0.549421 Rb\n0.950579 0.549421 0.450579 Rb\n0.549421 0.450579 0.950579 Rb\n0.815423 0.815423 0.815423 Rb\n0.684577 0.184577 0.315423 Rb\n0.184577 0.315423 0.684577 Rb\n0.315423 0.684577 0.184577 Rb\n0.333483 0.333483 0.333483 Ca\n0.166517 0.666517 0.833483 Ca\n0.666517 0.833483 0.166517 Ca\n0.833483 0.166517 0.666517 Ca\n0.596467 0.596467 0.596467 Ca\n0.903533 0.403533 0.096467 Ca\n0.403533 0.096467 0.903533 Ca\n0.096467 0.903533 0.403533 Ca\n0.017038 0.216871 0.375542 Be\n0.482962 0.783129 0.875542 Be\n0.982962 0.716871 0.124458 Be\n0.375542 0.017038 0.216871 Be\n0.517038 0.283129 0.624458 Be\n0.875542 0.482962 0.783129 Be\n0.124458 0.982962 0.716871 Be\n0.624458 0.517038 0.283129 Be\n0.216871 0.375542 0.017038 Be\n0.716871 0.124458 0.982962 Be\n0.283129 0.624458 0.517038 Be\n0.783129 0.875542 0.482962 Be\n0.009725 0.079782 0.326161 F\n0.490275 0.920218 0.826161 F\n0.990275 0.579782 0.173839 F\n0.326161 0.009725 0.079782 F\n0.509725 0.420218 0.673839 F\n0.826161 0.490275 0.920218 F\n0.173839 0.990275 0.579782 F\n0.673839 0.509725 0.420218 F\n0.079782 0.326161 0.009725 F\n0.579782 0.173839 0.990275 F\n0.420218 0.673839 0.509725 F\n0.920218 0.826161 0.490275 F\n0.264768 0.501532 0.440343 F\n0.235232 0.498468 0.940343 F\n0.735232 0.001532 0.059657 F\n0.440343 0.264768 0.501532 F\n0.764768 0.998468 0.559657 F\n0.940343 0.235232 0.498468 F\n0.059657 0.735232 0.001532 F\n0.559657 0.764768 0.998468 F\n0.501532 0.440343 0.264768 F\n0.001532 0.059657 0.735232 F\n0.998468 0.559657 0.764768 F\n0.498468 0.940343 0.235232 F\n0.044359 0.804530 0.223831 F\n0.455641 0.195470 0.723831 F\n0.955641 0.304530 0.276169 F\n0.223831 0.044359 0.804530 F\n0.544359 0.695470 0.776169 F\n0.723831 0.455641 0.195470 F\n0.276169 0.955641 0.304530 F\n0.776169 0.544359 0.695470 F\n0.804530 0.223831 0.044359 F\n0.304530 0.276169 0.955641 F\n0.695470 0.776169 0.544359 F\n0.195470 0.723831 0.455641 F\n0.154310 0.253568 0.405215 F\n0.345690 0.746432 0.905215 F\n0.845690 0.753568 0.094785 F\n0.405215 0.154310 0.253568 F\n0.654310 0.246432 0.594785 F\n0.905215 0.345690 0.746432 F\n0.094785 0.845690 0.753568 F\n0.594785 0.654310 0.246432 F\n0.253568 0.405215 0.154310 F\n0.753568 0.094785 0.845690 F\n0.246432 0.594785 0.654310 F\n0.746432 0.905215 0.345690 F\n",
"nsites": 76,
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"elements": [
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],
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"density": 2.7349535687881494,
"density_atomic": 0.061831589965145206,
"volume": 1229.1451674272262,
"volume_molar": 9.739585806211213,
"formula_full": "Rb8 Ca8 Be12 F48",
"formula_reduced": "Rb2Ca2Be3F12",
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"spacegroup": 198
},
{
"id": "mp-1233155",
"created_at": "2022-09-04T14:47:04.103486Z",
"structure_string": "Rb12 Ca1 Cl4 O4\n1.0\n7.968209 -0.679456 0.000000\n-0.696773 8.389664 0.000000\n0.000000 0.000000 11.355682\nRb Ca Cl O\n12 1 4 4\ndirect\n0.098230 0.500457 0.250000 Rb\n0.243553 0.165066 0.486576 Rb\n0.243553 0.165066 0.013424 Rb\n0.289456 0.691287 0.950396 Rb\n0.289456 0.691287 0.549604 Rb\n0.451846 0.956101 0.250000 Rb\n0.562682 0.045798 0.750000 Rb\n0.734877 0.301760 0.031197 Rb\n0.734877 0.301760 0.468803 Rb\n0.771987 0.844853 0.051225 Rb\n0.771987 0.844853 0.448775 Rb\n0.854998 0.600499 0.750000 Rb\n0.103363 0.321091 0.750000 Ca\n0.929437 0.129579 0.250000 Cl\n0.506890 0.506288 0.250000 Cl\n0.459200 0.412558 0.750000 Cl\n0.048523 0.980971 0.750000 Cl\n0.024511 0.425627 0.906345 O\n0.024511 0.425627 0.593655 O\n0.511365 0.994735 0.999983 O\n0.511365 0.994735 0.500017 O\n",
"nsites": 21,
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],
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"formula_full": "Rb12 Ca1 Cl4 O4",
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},
{
"id": "mp-1233517",
"created_at": "2022-09-04T14:47:18.172324Z",
"structure_string": "Rb12 Ca1 Cl4 O4\n1.0\n7.919976 0.083444 0.389215\n0.099613 7.792303 0.895960\n0.631161 1.257509 12.935680\nRb Ca Cl O\n12 1 4 4\ndirect\n0.957143 0.377293 0.173158 Rb\n0.247434 0.300015 0.598759 Rb\n0.172170 0.199469 0.922383 Rb\n0.219763 0.697782 0.911450 Rb\n0.303905 0.766647 0.533468 Rb\n0.353532 0.861456 0.169471 Rb\n0.559333 0.007834 0.740138 Rb\n0.652481 0.239572 0.978794 Rb\n0.834157 0.297433 0.512999 Rb\n0.731731 0.743065 0.997530 Rb\n0.840068 0.802205 0.434489 Rb\n0.881445 0.574266 0.744918 Rb\n0.476524 0.206531 0.366799 Ca\n0.146053 0.108354 0.365563 Cl\n0.550574 0.548954 0.362189 Cl\n0.467154 0.482318 0.755805 Cl\n0.974016 0.002691 0.755759 Cl\n0.940605 0.460611 0.966168 O\n0.022039 0.555685 0.554164 O\n0.440442 0.944153 0.957553 O\n0.529433 0.082000 0.513920 O\n",
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],
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"formula_full": "Rb12 Ca1 Cl4 O4",
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"energy": -70.36721435,
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"updated_at": "2021-11-28T01:38:06.081000Z",
"spacegroup": 1
},
{
"id": "mp-1078332",
"created_at": "2022-09-04T14:47:57.097822Z",
"structure_string": "Rb1 Ca1 Fe4 As4\n1.0\n3.939081 0.000000 0.000000\n0.000000 3.939081 0.000000\n0.000000 0.000000 12.256376\nRb Ca Fe As\n1 1 4 4\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.779988 Fe\n0.000000 0.500000 0.779988 Fe\n0.500000 0.000000 0.220012 Fe\n0.000000 0.500000 0.220012 Fe\n0.000000 0.000000 0.678537 As\n0.000000 0.000000 0.321463 As\n0.500000 0.500000 0.876294 As\n0.500000 0.500000 0.123706 As\n",
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],
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"density": 5.663466190288398,
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"volume": 190.17433158165042,
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"formula_full": "Rb1 Ca1 Fe4 As4",
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"energy": -59.42013231,
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},
{
"id": "mp-696329",
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"structure_string": "Rb2 Ca2 H12 N6\n1.0\n6.017326 3.690700 0.000000\n-6.017326 3.690700 0.000000\n0.000000 2.351095 6.251559\nRb Ca H N\n2 2 12 6\ndirect\n0.289174 0.710826 0.750000 Rb\n0.710826 0.289174 0.250000 Rb\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.096847 0.685300 0.335641 H\n0.314700 0.903153 0.164359 H\n0.903153 0.314700 0.664359 H\n0.685300 0.096847 0.835641 H\n0.197251 0.464739 0.198179 H\n0.535261 0.802749 0.301821 H\n0.802749 0.535261 0.801821 H\n0.464739 0.197251 0.698179 H\n0.675859 0.657265 0.886969 H\n0.342735 0.324141 0.613031 H\n0.324141 0.342735 0.113031 H\n0.657265 0.675859 0.386969 H\n0.847020 0.152980 0.750000 N\n0.152980 0.847020 0.250000 N\n0.165775 0.317835 0.165283 N\n0.682165 0.834225 0.334717 N\n0.834225 0.682165 0.834717 N\n0.317835 0.165775 0.665283 N\n",
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}