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{
"id": "mp-1209501",
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"structure_string": "Rb2 Pr2 Cl8 O8\n1.0\n7.164254 0.000000 0.000000\n0.000000 8.021486 0.000000\n0.000000 0.000000 8.786015\nRb Pr Cl O\n2 2 8 8\ndirect\n0.000000 0.104584 0.000000 Rb\n0.500000 0.895416 0.500000 Rb\n0.000000 0.426629 0.500000 Pr\n0.500000 0.573371 0.000000 Pr\n0.182269 0.610345 0.227217 Cl\n0.817731 0.610345 0.772783 Cl\n0.317731 0.389655 0.727217 Cl\n0.682269 0.389655 0.272783 Cl\n0.154691 0.172523 0.338811 Cl\n0.845309 0.172523 0.661189 Cl\n0.345309 0.827477 0.838811 Cl\n0.654691 0.827477 0.161189 Cl\n0.442431 0.170985 0.052993 O\n0.557569 0.170985 0.947007 O\n0.057569 0.829015 0.552993 O\n0.942431 0.829015 0.447007 O\n0.263435 0.582091 0.403267 O\n0.736565 0.582091 0.596733 O\n0.236565 0.417909 0.903267 O\n0.763435 0.417909 0.096733 O\n",
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"formula_full": "Rb2 Pr2 Cl8 O8",
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"updated_at": "2021-11-28T01:38:49.936000Z",
"spacegroup": 18
},
{
"id": "mp-1110720",
"created_at": "2022-09-04T14:42:07.864275Z",
"structure_string": "Rb2 Pr1 Cu1 Br6\n1.0\n0.000000 5.596667 5.596667\n5.596667 0.000000 5.596667\n5.596667 5.596667 0.000000\nRb Pr Cu Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Cu\n0.759409 0.240591 0.240591 Br\n0.240591 0.240591 0.759409 Br\n0.240591 0.759409 0.759409 Br\n0.240591 0.759409 0.240591 Br\n0.759409 0.240591 0.759409 Br\n0.759409 0.759409 0.240591 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.048572727700138,
"density_atomic": 0.02852210684817177,
"volume": 350.60523590461855,
"volume_molar": 21.113940818106187,
"formula_full": "Rb2 Pr1 Cu1 Br6",
"formula_reduced": "Rb2PrCuBr6",
"formula_anonymous": "ABC2D6",
"energy": -38.68099031,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.254000Z",
"spacegroup": 225
},
{
"id": "mp-1110687",
"created_at": "2022-09-04T14:45:14.251388Z",
"structure_string": "Rb2 Pr1 Cu1 Cl6\n1.0\n0.000000 5.302572 5.302572\n5.302572 0.000000 5.302572\n5.302572 5.302572 0.000000\nRb Pr Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Cu\n0.759234 0.240766 0.240766 Cl\n0.240766 0.240766 0.759234 Cl\n0.240766 0.759234 0.759234 Cl\n0.240766 0.759234 0.240766 Cl\n0.759234 0.240766 0.759234 Cl\n0.759234 0.759234 0.240766 Cl\n",
"nsites": 10,
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"elements": [
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"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-Pr-Rb",
"density": 3.2750347497367467,
"density_atomic": 0.0335359243804966,
"volume": 298.18769527687965,
"volume_molar": 17.957282738573564,
"formula_full": "Rb2 Pr1 Cu1 Cl6",
"formula_reduced": "Rb2PrCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.02009351,
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"energy_uncorrected": -39.33609351,
"band_gap": 2.3461000000000003,
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"updated_at": "2021-11-28T01:36:48.554000Z",
"spacegroup": 225
},
{
"id": "mp-1113802",
"created_at": "2022-09-04T14:41:23.279023Z",
"structure_string": "Rb2 Pr1 Cu1 F6\n1.0\n6.476834 -0.000000 -0.000000\n3.238417 5.609103 -0.000000\n3.238417 1.869701 5.288313\nRb Pr Cu F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Cu\n0.249071 0.750929 0.249071 F\n0.750929 0.750929 0.249071 F\n0.750929 0.249071 0.750929 F\n0.750929 0.249071 0.249071 F\n0.249071 0.750929 0.750929 F\n0.249071 0.249071 0.750929 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Cu",
"F"
],
"chemical_system": "Cu-F-Pr-Rb",
"density": 4.2298180611030025,
"density_atomic": 0.052050711063653096,
"volume": 192.120334105925,
"volume_molar": 11.56975694844109,
"formula_full": "Rb2 Pr1 Cu1 F6",
"formula_reduced": "Rb2PrCuF6",
"formula_anonymous": "ABC2D6",
"energy": -53.0676007,
"energy_per_atom": -5.30676007,
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"energy_uncorrected": -50.29560070000001,
"band_gap": 0.6482999999999999,
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"updated_at": "2021-11-28T01:35:21.437000Z",
"spacegroup": 225
},
{
"id": "mp-1110763",
"created_at": "2022-09-04T14:39:36.127496Z",
"structure_string": "Rb2 Pr1 Cu1 I6\n1.0\n0.000000 6.009275 6.009275\n6.009275 0.000000 6.009275\n6.009275 6.009275 0.000000\nRb Pr Cu I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Cu\n0.760266 0.239734 0.239734 I\n0.239734 0.239734 0.760266 I\n0.239734 0.760266 0.760266 I\n0.239734 0.760266 0.239734 I\n0.760266 0.239734 0.760266 I\n0.760266 0.760266 0.239734 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Pr",
"Cu",
"I"
],
"chemical_system": "Cu-I-Pr-Rb",
"density": 4.34953739683276,
"density_atomic": 0.023041129646999784,
"volume": 434.00649851827524,
"volume_molar": 26.136482248317847,
"formula_full": "Rb2 Pr1 Cu1 I6",
"formula_reduced": "Rb2PrCuI6",
"formula_anonymous": "ABC2D6",
"energy": -33.54121152,
"energy_per_atom": -3.354121152,
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"energy_uncorrected": -31.26721152,
"band_gap": 1.7961,
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"updated_at": "2021-11-28T01:34:24.550000Z",
"spacegroup": 225
},
{
"id": "mp-559424",
"created_at": "2022-09-04T14:45:01.634816Z",
"structure_string": "Rb2 Pr2 Mo4 O16\n1.0\n6.457210 0.000000 0.000000\n0.000000 6.457210 0.000000\n0.000000 0.000000 9.751631\nRb Pr Mo O\n2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.500000 0.000000 0.250000 Mo\n0.000000 0.500000 0.750000 Mo\n0.000000 0.500000 0.250000 Mo\n0.500000 0.000000 0.750000 Mo\n0.196136 0.608666 0.141611 O\n0.391334 0.803864 0.858389 O\n0.696136 0.891334 0.641611 O\n0.303864 0.891334 0.358389 O\n0.108666 0.303864 0.358389 O\n0.803864 0.608666 0.858389 O\n0.196136 0.391334 0.858389 O\n0.108666 0.696136 0.641611 O\n0.303864 0.108666 0.641611 O\n0.891334 0.696136 0.358389 O\n0.803864 0.391334 0.141611 O\n0.608666 0.196136 0.858389 O\n0.608666 0.803864 0.141611 O\n0.891334 0.303864 0.641611 O\n0.696136 0.108666 0.358389 O\n0.391334 0.196136 0.141611 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Mo-O-Pr-Rb",
"density": 4.461737126645027,
"density_atomic": 0.059026109761282065,
"volume": 406.59972505494005,
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"formula_full": "Rb2 Pr2 Mo4 O16",
"formula_reduced": "RbPr(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -194.61782826,
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"updated_at": "2021-11-28T01:36:53.994000Z",
"spacegroup": 126
},
{
"id": "mp-679928",
"created_at": "2022-09-04T14:39:32.978069Z",
"structure_string": "Rb12 Pr8 N36 O108\n1.0\n13.915949 0.000000 0.000000\n0.000000 13.915949 0.000000\n0.000000 0.000000 13.915949\nRb Pr N O\n12 8 36 108\ndirect\n0.304334 0.945666 0.125000 Rb\n0.625000 0.195666 0.054334 Rb\n0.554334 0.875000 0.804334 Rb\n0.695666 0.445666 0.375000 Rb\n0.445666 0.375000 0.695666 Rb\n0.375000 0.695666 0.445666 Rb\n0.804334 0.554334 0.875000 Rb\n0.125000 0.304334 0.945666 Rb\n0.195666 0.054334 0.625000 Rb\n0.054334 0.625000 0.195666 Rb\n0.875000 0.804334 0.554334 Rb\n0.945666 0.125000 0.304334 Rb\n0.555403 0.055403 0.444597 Pr\n0.055403 0.444597 0.555403 Pr\n0.944597 0.944597 0.944597 Pr\n0.305403 0.305403 0.305403 Pr\n0.194597 0.694597 0.805403 Pr\n0.805403 0.194597 0.694597 Pr\n0.444597 0.555403 0.055403 Pr\n0.694597 0.805403 0.194597 Pr\n0.861421 0.095778 0.076040 N\n0.095778 0.076040 0.861421 N\n0.076040 0.861421 0.095778 N\n0.154222 0.388579 0.173960 N\n0.173960 0.154222 0.388579 N\n0.326040 0.845778 0.888579 N\n0.875000 0.983675 0.733675 N\n0.016325 0.233675 0.625000 N\n0.845778 0.888579 0.326040 N\n0.483675 0.766325 0.125000 N\n0.625000 0.016325 0.233675 N\n0.423960 0.138579 0.595778 N\n0.345778 0.611421 0.673960 N\n0.576040 0.638579 0.904222 N\n0.233675 0.625000 0.016325 N\n0.733675 0.875000 0.983675 N\n0.904222 0.576040 0.638579 N\n0.611421 0.673960 0.345778 N\n0.654222 0.111421 0.826040 N\n0.983675 0.733675 0.875000 N\n0.125000 0.483675 0.766325 N\n0.111421 0.826040 0.654222 N\n0.375000 0.516325 0.266325 N\n0.516325 0.266325 0.375000 N\n0.766325 0.125000 0.483675 N\n0.404222 0.923960 0.361421 N\n0.638579 0.904222 0.576040 N\n0.388579 0.173960 0.154222 N\n0.138579 0.595778 0.423960 N\n0.673960 0.345778 0.611421 N\n0.266325 0.375000 0.516325 N\n0.595778 0.423960 0.138579 N\n0.826040 0.654222 0.111421 N\n0.361421 0.404222 0.923960 N\n0.888579 0.326040 0.845778 N\n0.923960 0.361421 0.404222 N\n0.173305 0.658338 0.369496 O\n0.672197 0.074009 0.744033 O\n0.658338 0.369496 0.173305 O\n0.096832 0.400656 0.744476 O\n0.255524 0.596832 0.099344 O\n0.119496 0.091662 0.423305 O\n0.700763 0.125000 0.549237 O\n0.172197 0.425991 0.255967 O\n0.849344 0.153168 0.505524 O\n0.422197 0.005967 0.324009 O\n0.841662 0.630504 0.673305 O\n0.869496 0.326695 0.341662 O\n0.650656 0.846832 0.005524 O\n0.574009 0.755967 0.327803 O\n0.950763 0.299237 0.625000 O\n0.935793 0.047057 0.099992 O\n0.005524 0.650656 0.846832 O\n0.599344 0.244476 0.403168 O\n0.922197 0.494033 0.675991 O\n0.755967 0.327803 0.574009 O\n0.158338 0.130504 0.826695 O\n0.425991 0.255967 0.172197 O\n0.400656 0.744476 0.096832 O\n0.900656 0.755524 0.903168 O\n0.125000 0.549237 0.700763 O\n0.130504 0.826695 0.158338 O\n0.423305 0.119496 0.091662 O\n0.435793 0.452943 0.900008 O\n0.299237 0.625000 0.950763 O\n0.875000 0.049237 0.799237 O\n0.630504 0.673305 0.841662 O\n0.744033 0.672197 0.074009 O\n0.049237 0.799237 0.875000 O\n0.994476 0.150656 0.653168 O\n0.255967 0.172197 0.425991 O\n0.923305 0.380504 0.908338 O\n0.824009 0.077803 0.994033 O\n0.814207 0.349992 0.797057 O\n0.175991 0.577803 0.505967 O\n0.599992 0.564207 0.952943 O\n0.826695 0.158338 0.130504 O\n0.846832 0.005524 0.650656 O\n0.952943 0.599992 0.564207 O\n0.047057 0.099992 0.935793 O\n0.547057 0.400008 0.064207 O\n0.403168 0.599344 0.244476 O\n0.505524 0.849344 0.153168 O\n0.653168 0.994476 0.150656 O\n0.369496 0.173305 0.658338 O\n0.564207 0.952943 0.599992 O\n0.349344 0.346832 0.494476 O\n0.650008 0.297057 0.685793 O\n0.494476 0.349344 0.346832 O\n0.452943 0.900008 0.435793 O\n0.346832 0.494476 0.349344 O\n0.619496 0.408338 0.576695 O\n0.349992 0.797057 0.814207 O\n0.185793 0.849992 0.702943 O\n0.327803 0.574009 0.755967 O\n0.341662 0.869496 0.326695 O\n0.994033 0.824009 0.077803 O\n0.744476 0.096832 0.400656 O\n0.685793 0.650008 0.297057 O\n0.326695 0.341662 0.869496 O\n0.408338 0.576695 0.619496 O\n0.297057 0.685793 0.650008 O\n0.150656 0.653168 0.994476 O\n0.900008 0.435793 0.452943 O\n0.494033 0.675991 0.922197 O\n0.675991 0.922197 0.494033 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O\n0.375000 0.450763 0.200763 O\n0.202943 0.314207 0.150008 O\n0.450763 0.200763 0.375000 O\n0.596832 0.099344 0.255524 O\n0.099992 0.935793 0.047057 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
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],
"chemical_system": "N-O-Pr-Rb",
"density": 2.701999601796652,
"density_atomic": 0.06085627457078446,
"volume": 2694.8741301810182,
"volume_molar": 9.89567764782479,
"formula_full": "Rb12 Pr8 N36 O108",
"formula_reduced": "Rb3Pr2(NO3)9",
"formula_anonymous": "A2B3C9D27",
"energy": -1125.64490358,
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"band_gap": 3.4083,
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"updated_at": "2021-11-28T01:34:24.216000Z",
"spacegroup": 212
},
{
"id": "mp-1190185",
"created_at": "2022-09-04T14:46:59.769539Z",
"structure_string": "Rb2 Pr2 Nb4 O14\n1.0\n-2.772950 2.786422 11.243152\n2.772950 -2.786422 11.243152\n2.772950 2.786422 -11.243152\nRb Pr Nb O\n2 2 4 14\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Rb\n0.229008 0.250000 0.979008 Pr\n0.770992 0.750000 0.020992 Pr\n0.354817 0.852696 0.502122 Nb\n0.645183 0.147304 0.497878 Nb\n0.850574 0.352696 0.497878 Nb\n0.149426 0.647304 0.502122 Nb\n0.224101 0.750000 0.474101 O\n0.775899 0.250000 0.525899 O\n0.429253 0.932990 0.496262 O\n0.570747 0.067010 0.503738 O\n0.936728 0.432990 0.503738 O\n0.063272 0.567010 0.496262 O\n0.581537 0.581537 0.500000 O\n0.418463 0.918463 0.000000 O\n0.581537 0.081537 0.000000 O\n0.418463 0.418463 0.500000 O\n0.083990 0.083990 0.500000 O\n0.916010 0.416010 0.000000 O\n0.083990 0.583990 0.000000 O\n0.916010 0.916010 0.500000 O\n",
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