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{
"id": "mp-28597",
"created_at": "2022-09-04T14:39:15.587166Z",
"structure_string": "Na40 In8 Te32\n1.0\n7.492579 0.000000 0.000000\n0.000000 17.797279 0.000000\n0.000000 0.000000 20.438448\nNa In Te\n40 8 32\ndirect\n0.674872 0.331157 0.003262 Na\n0.000000 0.750000 0.127520 Na\n0.834614 0.085638 0.617616 Na\n0.977223 0.991846 0.234734 Na\n0.326578 0.676821 0.257476 Na\n0.325128 0.168843 0.003262 Na\n0.674872 0.831157 0.996738 Na\n0.665386 0.085638 0.117616 Na\n0.174872 0.668843 0.496738 Na\n0.173422 0.676821 0.757476 Na\n0.165386 0.414362 0.617616 Na\n0.173422 0.176821 0.242524 Na\n0.500000 0.750000 0.627520 Na\n0.165386 0.914362 0.382384 Na\n0.326578 0.176821 0.742524 Na\n0.834614 0.585638 0.382384 Na\n0.334614 0.414362 0.117616 Na\n0.022777 0.008154 0.765266 Na\n0.522777 0.991846 0.734734 Na\n0.522777 0.491846 0.265266 Na\n0.665386 0.585638 0.882384 Na\n0.477223 0.008154 0.265266 Na\n0.000000 0.250000 0.872480 Na\n0.825128 0.331157 0.503262 Na\n0.022777 0.508154 0.234734 Na\n0.500000 0.000000 0.500000 Na\n0.325128 0.668843 0.996738 Na\n0.977223 0.491846 0.765266 Na\n0.334614 0.914362 0.882384 Na\n0.673422 0.323179 0.742524 Na\n0.825128 0.831157 0.496738 Na\n0.673422 0.823179 0.257476 Na\n0.826578 0.823179 0.757476 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.250000 0.372480 Na\n0.826578 0.323179 0.242524 Na\n0.174872 0.168843 0.503262 Na\n0.500000 0.500000 0.500000 Na\n0.477223 0.508154 0.734734 Na\n0.000000 0.500000 0.000000 Na\n0.637061 0.088095 0.878634 In\n0.862939 0.088095 0.378634 In\n0.137061 0.911905 0.621366 In\n0.137061 0.411905 0.378634 In\n0.362939 0.911905 0.121366 In\n0.862939 0.588095 0.621366 In\n0.362939 0.411905 0.878634 In\n0.637061 0.588095 0.121366 In\n0.260960 0.346753 0.258967 Te\n0.775228 0.661452 0.011262 Te\n0.224772 0.838548 0.011262 Te\n0.240047 0.564221 0.874587 Te\n0.759953 0.935779 0.874587 Te\n0.239040 0.846753 0.241033 Te\n0.724772 0.661452 0.511262 Te\n0.758861 0.913316 0.627573 Te\n0.740047 0.435779 0.625413 Te\n0.758861 0.413316 0.372427 Te\n0.240047 0.064221 0.125413 Te\n0.760960 0.653247 0.241033 Te\n0.739040 0.653247 0.741033 Te\n0.239040 0.346753 0.758967 Te\n0.759953 0.435779 0.125413 Te\n0.740047 0.935779 0.374587 Te\n0.275228 0.838548 0.511262 Te\n0.258861 0.586684 0.127573 Te\n0.259953 0.064221 0.625413 Te\n0.259953 0.564221 0.374587 Te\n0.775228 0.161452 0.988738 Te\n0.258861 0.086684 0.872427 Te\n0.724772 0.161452 0.488738 Te\n0.739040 0.153247 0.258967 Te\n0.241139 0.586684 0.627573 Te\n0.241139 0.086684 0.372427 Te\n0.260960 0.846753 0.741033 Te\n0.760960 0.153247 0.758967 Te\n0.741139 0.913316 0.127573 Te\n0.224772 0.338548 0.988738 Te\n0.741139 0.413316 0.872427 Te\n0.275228 0.338548 0.488738 Te\n",
"nsites": 80,
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"volume": 2725.416330814217,
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"formula_full": "Na40 In8 Te32",
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"spacegroup": 60
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{
"id": "mp-1219907",
"created_at": "2022-09-04T14:42:49.905625Z",
"structure_string": "Pr1 Ho1\n1.0\n1.822008 -3.155810 0.000000\n1.822008 3.155810 0.000000\n0.000000 0.000000 5.925127\nPr Ho\n1 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.333333 0.666667 0.500000 Ho\n",
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{
"id": "mp-1186745",
"created_at": "2022-09-04T14:47:56.614033Z",
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{
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{
"id": "mp-1218092",
"created_at": "2022-09-04T14:41:33.160837Z",
"structure_string": "Ta4 Nb2 Te2 I14\n1.0\n3.850167 6.665423 0.000000\n-3.850167 6.665423 0.000000\n0.000000 0.032538 14.605290\nTa Nb Te I\n4 2 2 14\ndirect\n0.130605 0.130605 0.750541 Ta\n0.130592 0.738839 0.750639 Ta\n0.738839 0.130592 0.750639 Ta\n0.867992 0.867992 0.250860 Ta\n0.868562 0.263462 0.250081 Nb\n0.263462 0.868562 0.250081 Nb\n0.999796 0.999796 0.894847 Te\n0.999259 0.999259 0.393554 Te\n0.500882 0.500882 0.854844 I\n0.500652 0.997906 0.854893 I\n0.997906 0.500652 0.854893 I\n0.499487 0.499487 0.356807 I\n0.500702 0.002397 0.355708 I\n0.002397 0.500702 0.355708 I\n0.167156 0.167156 0.122268 I\n0.164868 0.665317 0.123233 I\n0.665317 0.164868 0.123233 I\n0.833125 0.833125 0.623182 I\n0.833257 0.334212 0.622922 I\n0.334212 0.833257 0.622922 I\n0.667415 0.667415 0.150135 I\n0.333517 0.333517 0.651011 I\n",
"nsites": 22,
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{
"id": "mp-1186173",
"created_at": "2022-09-04T14:48:27.020655Z",
"structure_string": "Na1 Pm3\n1.0\n5.146350 0.000000 0.000000\n0.000000 5.146350 0.000000\n0.000000 0.000000 5.146350\nNa Pm\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Pm\n0.500000 0.500000 0.000000 Pm\n0.500000 0.000000 0.500000 Pm\n",
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{
"id": "mp-1183572",
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"structure_string": "Ca1 I1\n1.0\n2.073410 -3.591252 0.000000\n2.073410 3.591252 0.000000\n0.000000 0.000000 4.576229\nCa I\n1 1\ndirect\n0.333333 0.666667 0.500000 Ca\n0.000000 0.000000 0.000000 I\n",
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{
"id": "mp-1211863",
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"structure_string": "K8 Nd4 Br20\n1.0\n8.599150 0.000000 0.000000\n0.000000 9.295791 0.000000\n0.000000 0.000000 13.641043\nK Nd Br\n8 4 20\ndirect\n0.950070 0.005507 0.829003 K\n0.049930 0.994493 0.170997 K\n0.450070 0.994493 0.670997 K\n0.049930 0.505507 0.170997 K\n0.549930 0.005507 0.329003 K\n0.950070 0.494493 0.829003 K\n0.549930 0.494493 0.329003 K\n0.450070 0.505507 0.670997 K\n0.922577 0.750000 0.505692 Nd\n0.077423 0.250000 0.494308 Nd\n0.422577 0.250000 0.994308 Nd\n0.577423 0.750000 0.005692 Nd\n0.126634 0.750000 0.680329 Br\n0.873366 0.250000 0.319671 Br\n0.626634 0.250000 0.819671 Br\n0.373366 0.750000 0.180329 Br\n0.835393 0.043350 0.577358 Br\n0.164607 0.956650 0.422642 Br\n0.335393 0.956650 0.922642 Br\n0.164607 0.543350 0.422642 Br\n0.664607 0.043350 0.077358 Br\n0.835393 0.456650 0.577358 Br\n0.664607 0.456650 0.077358 Br\n0.335393 0.543350 0.922642 Br\n0.575269 0.750000 0.507198 Br\n0.424731 0.250000 0.492802 Br\n0.075269 0.250000 0.992802 Br\n0.924731 0.750000 0.007198 Br\n0.664603 0.750000 0.795108 Br\n0.335397 0.250000 0.204892 Br\n0.164603 0.250000 0.704892 Br\n0.835397 0.750000 0.295108 Br\n",
"nsites": 32,
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"volume": 1090.4090652080743,
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"formula_full": "K8 Nd4 Br20",
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{
"id": "mp-1112517",
"created_at": "2022-09-04T14:45:18.101911Z",
"structure_string": "Cs2 Rb1 Ga1 Cl6\n1.0\n0.000000 5.543840 5.543840\n5.543840 0.000000 5.543840\n5.543840 5.543840 0.000000\nCs Rb Ga Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ga\n0.783281 0.216719 0.216719 Cl\n0.216719 0.216719 0.783281 Cl\n0.216719 0.783281 0.783281 Cl\n0.216719 0.783281 0.216719 Cl\n0.783281 0.216719 0.783281 Cl\n0.783281 0.783281 0.216719 Cl\n",
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{
"id": "mp-1182466",
"created_at": "2022-09-04T14:44:52.294135Z",
"structure_string": "Bi2 C16 N8 Cl14\n1.0\n8.574874 0.000000 0.000000\n0.000000 9.847693 0.000000\n0.000000 0.000000 16.145650\nBi C N Cl\n2 16 8 14\ndirect\n0.849863 0.000000 0.500000 Bi\n0.150137 0.500000 0.000000 Bi\n0.115322 0.313576 0.634939 C\n0.115322 0.686424 0.365061 C\n0.884678 0.813576 0.865061 C\n0.884678 0.186424 0.134939 C\n0.869812 0.411915 0.696256 C\n0.869812 0.588085 0.303744 C\n0.130188 0.911915 0.803744 C\n0.130188 0.088085 0.196256 C\n0.566499 0.186784 0.957485 C\n0.566499 0.813216 0.042515 C\n0.433501 0.686784 0.542515 C\n0.433501 0.313216 0.457485 C\n0.361633 0.225375 0.850544 C\n0.361633 0.774625 0.149456 C\n0.638367 0.725375 0.649456 C\n0.638367 0.274625 0.350544 C\n0.982186 0.350704 0.671171 N\n0.982186 0.649296 0.328829 N\n0.017814 0.850704 0.828829 N\n0.017814 0.149296 0.171171 N\n0.451128 0.201475 0.911668 N\n0.451128 0.798525 0.088332 N\n0.548872 0.701475 0.588332 N\n0.548872 0.298525 0.411668 N\n0.841975 0.776410 0.605836 Cl\n0.841975 0.223590 0.394164 Cl\n0.158025 0.276410 0.894164 Cl\n0.158025 0.723590 0.105836 Cl\n0.153899 0.143919 0.651348 Cl\n0.153899 0.856081 0.348652 Cl\n0.846101 0.643919 0.848652 Cl\n0.846101 0.356081 0.151348 Cl\n0.667637 0.893134 0.403030 Cl\n0.667637 0.106866 0.596970 Cl\n0.332363 0.393134 0.096970 Cl\n0.332363 0.606866 0.903030 Cl\n0.395857 0.500000 0.500000 Cl\n0.604143 0.000000 0.000000 Cl\n",
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"energy_uncorrected": -213.2549382,
"band_gap": 0.7131000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0100593,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.517000Z",
"spacegroup": 18
},
{
"id": "mp-567519",
"created_at": "2022-09-04T14:42:40.296914Z",
"structure_string": "Np2 Br6\n1.0\n2.045250 -7.170668 0.000000\n2.045250 7.170668 0.000000\n0.000000 0.000000 9.296504\nNp Br\n2 6\ndirect\n0.741377 0.258623 0.750000 Np\n0.258623 0.741377 0.250000 Np\n0.344517 0.655483 0.567134 Br\n0.098281 0.901719 0.750000 Br\n0.655483 0.344517 0.432866 Br\n0.344517 0.655483 0.932866 Br\n0.655483 0.344517 0.067134 Br\n0.901719 0.098281 0.250000 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Np",
"Br"
],
"chemical_system": "Br-Np",
"density": 5.8060330638938735,
"density_atomic": 0.029338257379773157,
"volume": 272.6814989875808,
"volume_molar": 20.52657961938762,
"formula_full": "Np2 Br6",
"formula_reduced": "NpBr3",
"formula_anonymous": "AB3",
"energy": -50.16208606,
"energy_per_atom": -6.2702607575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.95808606,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0014414,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.799000Z",
"spacegroup": 63
},
{
"id": "mp-1111649",
"created_at": "2022-09-04T14:39:37.053048Z",
"structure_string": "K2 Na1 Sc1 Br6\n1.0\n0.000000 5.544307 5.544307\n5.544307 0.000000 5.544307\n5.544307 5.544307 0.000000\nK Na Sc Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sc\n0.760862 0.239138 0.239138 Br\n0.239138 0.239138 0.760862 Br\n0.239138 0.760862 0.760862 Br\n0.239138 0.760862 0.239138 Br\n0.760862 0.239138 0.760862 Br\n0.760862 0.760862 0.239138 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Na",
"Sc",
"Br"
],
"chemical_system": "Br-K-Na-Sc",
"density": 3.047548481840928,
"density_atomic": 0.0293378439441465,
"volume": 340.8566770972686,
"volume_molar": 20.526868884656196,
"formula_full": "K2 Na1 Sc1 Br6",
"formula_reduced": "K2NaScBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.87987518,
"energy_per_atom": -3.9879875179999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.67587518,
"band_gap": 3.0952,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008895,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.714000Z",
"spacegroup": 225
}
]
}