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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=10168",
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"results": [
{
"id": "mp-1111040",
"created_at": "2022-09-04T14:47:23.851013Z",
"structure_string": "Rb2 Hg1 Bi1 I6\n1.0\n0.000000 6.227336 6.227336\n6.227336 0.000000 6.227336\n6.227336 6.227336 0.000000\nRb Hg Bi 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 Hg\n0.000000 0.000000 0.000000 Bi\n0.751512 0.248488 0.248488 I\n0.248488 0.248488 0.751512 I\n0.248488 0.751512 0.751512 I\n0.248488 0.751512 0.248488 I\n0.751512 0.248488 0.751512 I\n0.751512 0.751512 0.248488 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Hg",
"Bi",
"I"
],
"chemical_system": "Bi-Hg-I-Rb",
"density": 4.613632306148248,
"density_atomic": 0.020704421829484503,
"volume": 482.9886138505602,
"volume_molar": 29.08625418085359,
"formula_full": "Rb2 Hg1 Bi1 I6",
"formula_reduced": "Rb2HgBiI6",
"formula_anonymous": "ABC2D6",
"energy": -25.560870530000003,
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"updated_at": "2021-11-28T01:38:09.200000Z",
"spacegroup": 225
},
{
"id": "mp-619486",
"created_at": "2022-09-04T14:44:42.745360Z",
"structure_string": "Rb8 Hg4 C16 N16\n1.0\n16.100978 -4.584497 0.000000\n16.100978 4.584497 0.000000\n14.795616 0.000000 7.832551\nRb Hg C N\n8 4 16 16\ndirect\n0.686284 0.813716 0.250000 Rb\n0.750000 0.313716 0.186284 Rb\n0.186284 0.750000 0.313716 Rb\n0.500000 0.500000 0.500000 Rb\n0.813716 0.250000 0.686284 Rb\n0.313716 0.186284 0.750000 Rb\n0.000000 0.000000 0.000000 Rb\n0.250000 0.686284 0.813716 Rb\n0.812231 0.812231 0.812231 Hg\n0.312231 0.312231 0.312231 Hg\n0.687769 0.687769 0.687769 Hg\n0.187769 0.187769 0.187769 Hg\n0.858403 0.858403 0.858403 C\n0.141597 0.141597 0.141597 C\n0.711623 0.053358 0.626237 C\n0.373763 0.288377 0.946642 C\n0.446642 0.788377 0.873763 C\n0.641597 0.641597 0.641597 C\n0.211623 0.126237 0.553358 C\n0.126237 0.553358 0.211623 C\n0.553358 0.211623 0.126237 C\n0.626237 0.711623 0.053358 C\n0.873763 0.446642 0.788377 C\n0.788377 0.873763 0.446642 C\n0.358403 0.358403 0.358403 C\n0.946642 0.373763 0.288377 C\n0.288377 0.946642 0.373763 C\n0.053358 0.626237 0.711623 C\n0.650362 0.182086 0.533183 N\n0.182086 0.533183 0.650362 N\n0.033183 0.682086 0.150362 N\n0.849638 0.966817 0.317914 N\n0.116928 0.116928 0.116928 N\n0.616928 0.616928 0.616928 N\n0.966817 0.317914 0.849638 N\n0.533183 0.650362 0.182086 N\n0.466817 0.349638 0.817914 N\n0.383072 0.383072 0.383072 N\n0.150362 0.033183 0.682086 N\n0.317914 0.849638 0.966817 N\n0.682086 0.150362 0.033183 N\n0.349638 0.817914 0.466817 N\n0.817914 0.466817 0.349638 N\n0.883072 0.883072 0.883072 N\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Rb",
"Hg",
"C",
"N"
],
"chemical_system": "C-Hg-N-Rb",
"density": 2.7319287910759145,
"density_atomic": 0.038051825806958095,
"volume": 1156.3177079391085,
"volume_molar": 15.826154546567912,
"formula_full": "Rb8 Hg4 C16 N16",
"formula_reduced": "Rb2Hg(CN)4",
"formula_anonymous": "AB2C4D4",
"energy": -294.11799499,
"energy_per_atom": -6.684499886136364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.34199499,
"band_gap": 5.7045,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0104476,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.650000Z",
"spacegroup": 167
},
{
"id": "mp-1209424",
"created_at": "2022-09-04T14:41:28.767064Z",
"structure_string": "Rb4 Hg6 Ge4 S16\n1.0\n6.526447 0.000000 0.000000\n0.000000 10.163727 0.000000\n0.000000 1.840195 13.344823\nRb Hg Ge S\n4 6 4 16\ndirect\n0.163735 0.220202 0.692612 Rb\n0.836265 0.779798 0.307388 Rb\n0.663735 0.779798 0.807388 Rb\n0.336265 0.220202 0.192612 Rb\n0.205853 0.502056 0.882207 Hg\n0.794147 0.497944 0.117793 Hg\n0.705853 0.497944 0.617793 Hg\n0.294147 0.502056 0.382207 Hg\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.183992 0.717462 0.575061 Ge\n0.816008 0.282538 0.424939 Ge\n0.683992 0.282538 0.924939 Ge\n0.316008 0.717462 0.075061 Ge\n0.840063 0.726746 0.573931 S\n0.159937 0.273254 0.426069 S\n0.340063 0.273254 0.926069 S\n0.659937 0.726746 0.073931 S\n0.307051 0.541963 0.671367 S\n0.692949 0.458037 0.328633 S\n0.807051 0.458037 0.828633 S\n0.192949 0.541963 0.171367 S\n0.283063 0.908903 0.633977 S\n0.716937 0.091097 0.366023 S\n0.783063 0.091097 0.866023 S\n0.216937 0.908903 0.133977 S\n0.195430 0.735879 0.917166 S\n0.804570 0.264121 0.082834 S\n0.695430 0.264121 0.582834 S\n0.304570 0.735879 0.417166 S\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Rb",
"Hg",
"Ge",
"S"
],
"chemical_system": "Ge-Hg-Rb-S",
"density": 4.406477533966144,
"density_atomic": 0.033890551021415596,
"volume": 885.2024855259173,
"volume_molar": 17.769379896463125,
"formula_full": "Rb4 Hg6 Ge4 S16",
"formula_reduced": "Rb2Hg3(GeS4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -114.37582802,
"energy_per_atom": -3.812527600666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -106.32782802,
"band_gap": 2.0942,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.582000Z",
"spacegroup": 14
},
{
"id": "mp-1111032",
"created_at": "2022-09-04T14:46:41.163795Z",
"structure_string": "Rb2 Hg1 Ir1 F6\n1.0\n0.000000 4.856835 4.856835\n4.856835 0.000000 4.856835\n4.856835 4.856835 0.000000\nRb Hg Ir F\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 Hg\n0.000000 0.000000 0.000000 Ir\n0.796679 0.203321 0.203321 F\n0.203321 0.203321 0.796679 F\n0.203321 0.796679 0.796679 F\n0.203321 0.796679 0.203321 F\n0.796679 0.203321 0.796679 F\n0.796679 0.796679 0.203321 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Hg",
"Ir",
"F"
],
"chemical_system": "F-Hg-Ir-Rb",
"density": 4.911540145175494,
"density_atomic": 0.04364253367465143,
"volume": 229.134267834872,
"volume_molar": 13.798788138411398,
"formula_full": "Rb2 Hg1 Ir1 F6",
"formula_reduced": "Rb2HgIrF6",
"formula_anonymous": "ABC2D6",
"energy": -43.94603545,
"energy_per_atom": -4.394603545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -41.174035450000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9970227,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.648000Z",
"spacegroup": 225
},
{
"id": "mp-1112226",
"created_at": "2022-09-04T14:40:06.099352Z",
"structure_string": "Rb2 Hg1 Mo1 F6\n1.0\n6.978333 0.000000 0.000000\n3.489167 6.043413 0.000000\n3.489167 2.014471 5.697785\nRb Hg Mo 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 Hg\n0.000000 0.000000 0.000000 Mo\n0.201017 0.798983 0.201017 F\n0.798983 0.798983 0.201017 F\n0.798983 0.201017 0.798983 F\n0.798983 0.201017 0.201017 F\n0.201017 0.798983 0.798983 F\n0.201017 0.201017 0.798983 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Hg",
"Mo",
"F"
],
"chemical_system": "F-Hg-Mo-Rb",
"density": 4.0181481603227915,
"density_atomic": 0.04161596582602057,
"volume": 240.29239263137455,
"volume_molar": 14.470746119833244,
"formula_full": "Rb2 Hg1 Mo1 F6",
"formula_reduced": "Rb2HgMoF6",
"formula_anonymous": "ABC2D6",
"energy": -49.42001622,
"energy_per_atom": -4.942001622,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -43.44601622,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.574000Z",
"spacegroup": 225
},
{
"id": "mp-20781",
"created_at": "2022-09-04T14:39:49.085098Z",
"structure_string": "Rb1 Hg1 N3 O6\n1.0\n6.101371 0.000000 0.000000\n0.000000 6.101371 0.000000\n0.000000 0.000000 6.101371\nRb Hg N O\n1 1 3 6\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.703649 O\n0.000000 0.703649 0.500000 O\n0.000000 0.296351 0.500000 O\n0.500000 0.000000 0.296351 O\n0.296351 0.500000 0.000000 O\n0.703649 0.500000 0.000000 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Rb",
"Hg",
"N",
"O"
],
"chemical_system": "Hg-N-O-Rb",
"density": 3.1003359116708413,
"density_atomic": 0.048429544532169494,
"volume": 227.13407913000734,
"volume_molar": 12.43484905376257,
"formula_full": "Rb1 Hg1 N3 O6",
"formula_reduced": "RbHg(NO2)3",
"formula_anonymous": "ABC3D6",
"energy": -56.698345970000005,
"energy_per_atom": -5.154395088181818,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -52.57634597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.999891,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.639000Z",
"spacegroup": 200
},
{
"id": "mp-569349",
"created_at": "2022-09-04T14:48:15.560648Z",
"structure_string": "Rb16 Hg8 P8 Se40\n1.0\n18.064917 0.000000 0.000000\n0.000000 18.064917 0.000000\n0.000000 0.000000 7.376903\nRb Hg P Se\n16 8 8 40\ndirect\n0.147326 0.173495 0.021820 Rb\n0.411655 0.121319 0.985353 Rb\n0.647326 0.673495 0.478180 Rb\n0.621319 0.088345 0.485353 Rb\n0.826505 0.147326 0.978180 Rb\n0.088345 0.378681 0.514647 Rb\n0.352674 0.326505 0.478180 Rb\n0.588345 0.878681 0.985353 Rb\n0.878681 0.411655 0.014647 Rb\n0.378681 0.911655 0.485353 Rb\n0.673495 0.352674 0.521820 Rb\n0.911655 0.621319 0.514647 Rb\n0.852674 0.826505 0.021820 Rb\n0.121319 0.588345 0.014647 Rb\n0.173495 0.852674 0.978180 Rb\n0.326505 0.647326 0.521820 Rb\n0.130163 0.937790 0.474186 Hg\n0.869837 0.062210 0.474186 Hg\n0.562210 0.630163 0.974186 Hg\n0.437790 0.369837 0.974186 Hg\n0.630163 0.437790 0.025814 Hg\n0.937790 0.869837 0.525814 Hg\n0.369837 0.562210 0.025814 Hg\n0.062210 0.130163 0.525814 Hg\n0.731784 0.906084 0.518753 P\n0.268216 0.093916 0.518753 P\n0.093916 0.731784 0.481247 P\n0.406084 0.768216 0.018753 P\n0.768216 0.593916 0.981247 P\n0.231784 0.406084 0.981247 P\n0.593916 0.231784 0.018753 P\n0.906084 0.268216 0.481247 P\n0.266111 0.480298 0.211501 Se\n0.696396 0.304295 0.005252 Se\n0.803604 0.195705 0.494748 Se\n0.432729 0.489527 0.740059 Se\n0.989527 0.067271 0.240059 Se\n0.233889 0.019702 0.288499 Se\n0.489527 0.567271 0.259941 Se\n0.753841 0.537816 0.717809 Se\n0.371752 0.883769 0.972055 Se\n0.567271 0.510473 0.740059 Se\n0.116231 0.371752 0.027945 Se\n0.037816 0.746159 0.217809 Se\n0.519702 0.266111 0.788499 Se\n0.962184 0.253841 0.217809 Se\n0.019702 0.766111 0.711501 Se\n0.010473 0.932729 0.240059 Se\n0.067271 0.010473 0.759941 Se\n0.246159 0.462184 0.717809 Se\n0.804295 0.803604 0.505252 Se\n0.883769 0.628248 0.027945 Se\n0.128248 0.616231 0.527945 Se\n0.628248 0.116231 0.972055 Se\n0.537816 0.246159 0.282191 Se\n0.510473 0.432729 0.259941 Se\n0.480298 0.733889 0.788499 Se\n0.746159 0.962184 0.782191 Se\n0.253841 0.037816 0.782191 Se\n0.980298 0.233889 0.711501 Se\n0.196396 0.804295 0.494748 Se\n0.695705 0.696396 0.994748 Se\n0.462184 0.753841 0.282191 Se\n0.383769 0.128248 0.472055 Se\n0.195705 0.196396 0.505252 Se\n0.932729 0.989527 0.759941 Se\n0.616231 0.871752 0.472055 Se\n0.733889 0.519702 0.211501 Se\n0.303604 0.695705 0.005252 Se\n0.766111 0.980298 0.288499 Se\n0.871752 0.383769 0.527945 Se\n0.304295 0.303604 0.994748 Se\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Rb",
"Hg",
"P",
"Se"
],
"chemical_system": "Hg-P-Rb-Se",
"density": 4.399613105885109,
"density_atomic": 0.02990793874497462,
"volume": 2407.3875707030475,
"volume_molar": 20.135592798122502,
"formula_full": "Rb16 Hg8 P8 Se40",
"formula_reduced": "Rb2HgPSe5",
"formula_anonymous": "ABC2D5",
"energy": -263.0196191,
"energy_per_atom": -3.653050265277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -244.1396191,
"band_gap": 1.3781,
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"total_magnetization": 0.1727062,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:03.083000Z",
"spacegroup": 86
},
{
"id": "mp-567515",
"created_at": "2022-09-04T14:45:28.426506Z",
"structure_string": "Rb2 Hg2 Pd1 Br8\n1.0\n3.729072 6.127631 0.000000\n-3.729072 6.127631 0.000000\n0.000000 3.636686 10.158402\nRb Hg Pd Br\n2 2 1 8\ndirect\n0.602964 0.602964 0.166618 Rb\n0.397036 0.397036 0.833382 Rb\n0.867628 0.867628 0.391790 Hg\n0.132372 0.132372 0.608210 Hg\n0.000000 0.000000 0.000000 Pd\n0.652778 0.652778 0.499413 Br\n0.101936 0.633759 0.132384 Br\n0.916477 0.916477 0.693075 Br\n0.083523 0.083523 0.306925 Br\n0.347222 0.347222 0.500587 Br\n0.898064 0.366241 0.867616 Br\n0.366241 0.898064 0.867616 Br\n0.633759 0.101936 0.132384 Br\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Rb",
"Hg",
"Pd",
"Br"
],
"chemical_system": "Br-Hg-Pd-Rb",
"density": 4.713452757898962,
"density_atomic": 0.028002357000227608,
"volume": 464.246634663444,
"volume_molar": 21.505835240765812,
"formula_full": "Rb2 Hg2 Pd1 Br8",
"formula_reduced": "Rb2Hg2PdBr8",
"formula_anonymous": "AB2C2D8",
"energy": -36.32623827,
"energy_per_atom": -2.7943260207692306,
"energy_above_hull": null,
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"energy_uncorrected": -32.05423827,
"band_gap": 1.5753,
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"updated_at": "2021-11-28T01:36:58.187000Z",
"spacegroup": 12
},
{
"id": "mp-568252",
"created_at": "2022-09-04T14:43:38.655006Z",
"structure_string": "Rb2 Hg2 Pd1 Cl8\n1.0\n3.526447 5.882119 0.000000\n-3.526447 5.882119 0.000000\n0.000000 3.352355 9.721928\nRb Hg Pd Cl\n2 2 1 8\ndirect\n0.609025 0.609025 0.163081 Rb\n0.390975 0.390975 0.836919 Rb\n0.132414 0.132414 0.605483 Hg\n0.867586 0.867586 0.394517 Hg\n0.000000 0.000000 0.000000 Pd\n0.920819 0.920819 0.687781 Cl\n0.894092 0.359143 0.867234 Cl\n0.342686 0.342686 0.504139 Cl\n0.640857 0.105908 0.132766 Cl\n0.657314 0.657314 0.495861 Cl\n0.359143 0.894092 0.867234 Cl\n0.105908 0.640857 0.132766 Cl\n0.079181 0.079181 0.312219 Cl\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Rb",
"Hg",
"Pd",
"Cl"
],
"chemical_system": "Cl-Hg-Pd-Rb",
"density": 3.9613448529305244,
"density_atomic": 0.03223218809534417,
"volume": 403.3235336535469,
"volume_molar": 18.683623780632743,
"formula_full": "Rb2 Hg2 Pd1 Cl8",
"formula_reduced": "Rb2Hg2PdCl8",
"formula_anonymous": "AB2C2D8",
"energy": -40.82507577,
"energy_per_atom": -3.1403904438461536,
"energy_above_hull": null,
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"energy_uncorrected": -35.91307577,
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"updated_at": "2021-11-28T01:36:19.485000Z",
"spacegroup": 12
},
{
"id": "mp-1113777",
"created_at": "2022-09-04T14:40:59.719896Z",
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{
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"formula_full": "Rb2 Hg1 Rh1 F6",
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{
"id": "mp-1113936",
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"structure_string": "Rb2 Hg1 Ru1 F6\n1.0\n0.000000 4.850435 4.850435\n4.850435 0.000000 4.850435\n4.850435 4.850435 0.000000\nRb Hg Ru F\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 Hg\n0.000000 0.000000 0.000000 Ru\n0.797991 0.202009 0.202009 F\n0.202009 0.202009 0.797991 F\n0.202009 0.797991 0.797991 F\n0.202009 0.797991 0.202009 F\n0.797991 0.202009 0.797991 F\n0.797991 0.797991 0.202009 F\n",
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"elements": [
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],
"chemical_system": "F-Hg-Rb-Ru",
"density": 4.267846022996306,
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"volume": 228.22964923161214,
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"formula_full": "Rb2 Hg1 Ru1 F6",
"formula_reduced": "Rb2HgRuF6",
"formula_anonymous": "ABC2D6",
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]
}