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{
"id": "mp-1103522",
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{
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{
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{
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"structure_string": "Th1\n1.0\n-2.005547 2.005547 2.005547\n2.005547 -2.005547 2.005547\n2.005547 2.005547 -2.005547\nTh\n1\ndirect\n0.000000 0.000000 0.000000 Th\n",
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"spacegroup": 229
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{
"id": "mp-29798",
"created_at": "2022-09-04T14:44:42.381461Z",
"structure_string": "Tl1 Br1 O3\n1.0\n3.424074 -3.116567 0.000000\n3.424074 3.116567 0.000000\n0.587398 0.000000 4.592629\nTl Br O\n1 1 3\ndirect\n0.004451 0.004451 0.004451 Tl\n0.501816 0.501816 0.501816 Br\n0.436303 0.867127 0.436303 O\n0.867127 0.436303 0.436303 O\n0.436303 0.436303 0.867127 O\n",
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{
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"created_at": "2022-09-04T14:44:54.905568Z",
"structure_string": "Mn8 Se8 O24\n1.0\n8.435391 0.000000 0.000000\n0.000000 5.361043 0.000000\n0.000000 2.195511 13.847595\nMn Se O\n8 8 24\ndirect\n0.580475 0.083857 0.600999 Mn\n0.080475 0.916143 0.899001 Mn\n0.419525 0.916143 0.399001 Mn\n0.919525 0.083857 0.100999 Mn\n0.772566 0.472054 0.750821 Mn\n0.272566 0.527946 0.749179 Mn\n0.227434 0.527946 0.249179 Mn\n0.727434 0.472054 0.250821 Mn\n0.783232 0.635031 0.495241 Se\n0.283232 0.364969 0.004759 Se\n0.216768 0.364969 0.504759 Se\n0.716768 0.635031 0.995241 Se\n0.467278 0.016165 0.813545 Se\n0.967278 0.983835 0.686455 Se\n0.532722 0.983835 0.186455 Se\n0.032722 0.016165 0.313545 Se\n0.441060 0.832778 0.723691 O\n0.941060 0.167222 0.776309 O\n0.558940 0.167222 0.276309 O\n0.058940 0.832778 0.223691 O\n0.547672 0.275176 0.740242 O\n0.047672 0.724824 0.759758 O\n0.452328 0.724824 0.259758 O\n0.952328 0.275176 0.240242 O\n0.279592 0.142269 0.823492 O\n0.779592 0.857731 0.676508 O\n0.720408 0.857731 0.176508 O\n0.220408 0.142269 0.323492 O\n0.755640 0.386674 0.590253 O\n0.255640 0.613326 0.909747 O\n0.244360 0.613326 0.409747 O\n0.744360 0.386674 0.090253 O\n0.609867 0.814437 0.497178 O\n0.109867 0.185563 0.002822 O\n0.390133 0.185563 0.502822 O\n0.890133 0.814437 0.997178 O\n0.758871 0.488048 0.397655 O\n0.258871 0.511952 0.102345 O\n0.241129 0.511952 0.602345 O\n0.741129 0.488048 0.897655 O\n",
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"volume": 626.2227800406959,
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"formula_full": "Mn8 Se8 O24",
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"energy": -286.01546594,
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{
"id": "mp-638253",
"created_at": "2022-09-04T14:44:55.937911Z",
"structure_string": "Eu2 In8\n1.0\n2.575901 6.046674 0.000000\n-2.575901 6.046674 0.000000\n0.000000 4.157627 9.128776\nEu In\n2 8\ndirect\n0.165081 0.165081 0.293338 Eu\n0.834919 0.834919 0.706662 Eu\n0.438264 0.438264 0.896129 In\n0.153553 0.153553 0.653503 In\n0.577135 0.577135 0.575594 In\n0.561736 0.561736 0.103871 In\n0.846447 0.846447 0.346497 In\n0.154946 0.154946 0.948252 In\n0.845054 0.845054 0.051748 In\n0.422865 0.422865 0.424406 In\n",
"nsites": 10,
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"elements": [
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"density": 7.138381417901564,
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"volume": 284.3729404447225,
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"formula_full": "Eu2 In8",
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"spacegroup": 12
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{
"id": "mp-12008",
"created_at": "2022-09-04T14:44:42.505262Z",
"structure_string": "Er1 Cd1 Cu4\n1.0\n0.000000 3.592881 3.592881\n3.592881 0.000000 3.592881\n3.592881 3.592881 0.000000\nEr Cd Cu\n1 1 4\ndirect\n0.750000 0.750000 0.750000 Er\n0.000000 0.000000 0.000000 Cd\n0.374392 0.876823 0.374392 Cu\n0.374392 0.374392 0.374392 Cu\n0.876823 0.374392 0.374392 Cu\n0.374392 0.374392 0.876823 Cu\n",
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"formula_full": "Er1 Cd1 Cu4",
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{
"id": "mp-1202278",
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"structure_string": "Cu8 H48 C16 Br12 N4\n1.0\n6.723042 0.000000 0.000000\n0.000000 9.983719 0.000000\n0.000000 0.000000 17.628092\nCu H C Br N\n8 48 16 12 4\ndirect\n0.502666 0.062416 0.568751 Cu\n0.997334 0.437584 0.068751 Cu\n0.002666 0.937584 0.431249 Cu\n0.497334 0.562416 0.931249 Cu\n0.497334 0.937584 0.431249 Cu\n0.002666 0.562416 0.931249 Cu\n0.997334 0.062416 0.568751 Cu\n0.502666 0.437584 0.068751 Cu\n0.430309 0.661636 0.713846 H\n0.069691 0.838364 0.213846 H\n0.930309 0.338364 0.286154 H\n0.569691 0.161636 0.786154 H\n0.569691 0.338364 0.286154 H\n0.930309 0.161636 0.786154 H\n0.069691 0.661636 0.713846 H\n0.430309 0.838364 0.213846 H\n0.562106 0.550832 0.651670 H\n0.937894 0.949168 0.151670 H\n0.062106 0.449168 0.348330 H\n0.437894 0.050832 0.848330 H\n0.437894 0.449168 0.348330 H\n0.062106 0.050832 0.848330 H\n0.937894 0.550832 0.651670 H\n0.562106 0.949168 0.151670 H\n0.430868 0.693175 0.613488 H\n0.069132 0.806825 0.113488 H\n0.930868 0.306825 0.386512 H\n0.569132 0.193175 0.886512 H\n0.569132 0.306825 0.386512 H\n0.930868 0.193175 0.886512 H\n0.069132 0.693175 0.613488 H\n0.430868 0.806825 0.113488 H\n0.250000 0.471694 0.764680 H\n0.250000 0.028306 0.264680 H\n0.750000 0.528306 0.235320 H\n0.750000 0.971694 0.735320 H\n0.116407 0.362641 0.701186 H\n0.383593 0.137359 0.201186 H\n0.616407 0.637359 0.298814 H\n0.883593 0.862641 0.798814 H\n0.883593 0.637359 0.298814 H\n0.616407 0.862641 0.798814 H\n0.383593 0.362641 0.701186 H\n0.116407 0.137359 0.201186 H\n0.250000 0.546223 0.529474 H\n0.250000 0.953777 0.029474 H\n0.750000 0.453777 0.470526 H\n0.750000 0.046223 0.970526 H\n0.383254 0.403992 0.567362 H\n0.116746 0.096008 0.067362 H\n0.883254 0.596008 0.432638 H\n0.616746 0.903992 0.932638 H\n0.616746 0.596008 0.432638 H\n0.883254 0.903992 0.932638 H\n0.116746 0.403992 0.567362 H\n0.383254 0.096008 0.067362 H\n0.432060 0.615836 0.657445 C\n0.067940 0.884164 0.157445 C\n0.932060 0.384164 0.342555 C\n0.567940 0.115836 0.842555 C\n0.567940 0.384164 0.342555 C\n0.932060 0.115836 0.842555 C\n0.067940 0.615836 0.657445 C\n0.432060 0.884164 0.157445 C\n0.250000 0.423859 0.708863 C\n0.250000 0.076141 0.208863 C\n0.750000 0.576141 0.291137 C\n0.750000 0.923859 0.791137 C\n0.250000 0.466705 0.572250 C\n0.250000 0.033295 0.072250 C\n0.750000 0.533295 0.427750 C\n0.750000 0.966705 0.927750 C\n0.750000 0.875419 0.539177 Br\n0.750000 0.624581 0.039177 Br\n0.250000 0.124581 0.460823 Br\n0.250000 0.375419 0.960823 Br\n0.750000 0.242780 0.593294 Br\n0.750000 0.257220 0.093294 Br\n0.250000 0.757220 0.406706 Br\n0.250000 0.742780 0.906706 Br\n0.250000 0.007311 0.663062 Br\n0.250000 0.492689 0.163062 Br\n0.750000 0.992689 0.336938 Br\n0.750000 0.507311 0.836938 Br\n0.250000 0.530697 0.649135 N\n0.250000 0.969303 0.149135 N\n0.750000 0.469303 0.350865 N\n0.750000 0.030697 0.850865 N\n",
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"formula_full": "Cu8 H48 C16 Br12 N4",
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{
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"structure_string": "Ni2\n1.0\n1.237139 -2.142788 0.000000\n1.237139 2.142788 0.000000\n0.000000 0.000000 4.070181\nNi\n2\ndirect\n0.333333 0.666667 0.250000 Ni\n0.666667 0.333333 0.750000 Ni\n",
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{
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"structure_string": "Bi4 P4 O16\n1.0\n7.029600 0.000000 0.000000\n0.000000 6.539793 0.000000\n0.000000 4.856623 6.654471\nBi P O\n4 4 16\ndirect\n0.356906 0.799068 0.786077 Bi\n0.143094 0.799068 0.286077 Bi\n0.643094 0.200932 0.213923 Bi\n0.856906 0.200932 0.713923 Bi\n0.339721 0.313828 0.797830 P\n0.160279 0.313828 0.297830 P\n0.660279 0.686172 0.202170 P\n0.839721 0.686172 0.702170 P\n0.495485 0.179643 0.760557 O\n0.004515 0.179643 0.260557 O\n0.504515 0.820357 0.239443 O\n0.995485 0.820357 0.739443 O\n0.160714 0.139474 0.878176 O\n0.339286 0.139474 0.378176 O\n0.839286 0.860526 0.121824 O\n0.660714 0.860526 0.621824 O\n0.401605 0.357198 0.959876 O\n0.098395 0.357198 0.459876 O\n0.598395 0.642802 0.040124 O\n0.901605 0.642802 0.540124 O\n0.297558 0.590590 0.615959 O\n0.202442 0.590590 0.115959 O\n0.702442 0.409410 0.384041 O\n0.797558 0.409410 0.884041 O\n",
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"density_atomic": 0.0784518319683571,
"volume": 305.92019839231034,
"volume_molar": 7.676227066856745,
"formula_full": "Bi4 P4 O16",
"formula_reduced": "BiPO4",
"formula_anonymous": "ABC4",
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"band_gap": 3.7758,
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"updated_at": "2021-11-28T01:36:44.762000Z",
"spacegroup": 14
},
{
"id": "mp-571309",
"created_at": "2022-09-04T14:44:54.759404Z",
"structure_string": "Nd24 C12 I34\n1.0\n6.322230 10.122364 0.000000\n-6.322230 10.122364 0.000000\n0.000000 0.298585 19.353750\nNd C I\n24 12 34\ndirect\n0.019682 0.076777 0.152272 Nd\n0.192108 0.661950 0.711347 Nd\n0.709648 0.297047 0.020988 Nd\n0.807892 0.338050 0.288653 Nd\n0.897843 0.423256 0.116983 Nd\n0.576744 0.102157 0.383017 Nd\n0.358254 0.359469 0.050173 Nd\n0.641746 0.640531 0.949827 Nd\n0.423256 0.897843 0.616983 Nd\n0.548233 0.533833 0.627596 Nd\n0.533833 0.548233 0.127596 Nd\n0.076777 0.019682 0.652272 Nd\n0.359469 0.358254 0.550173 Nd\n0.338050 0.807892 0.788653 Nd\n0.102157 0.576744 0.883017 Nd\n0.702953 0.290352 0.479012 Nd\n0.297047 0.709648 0.520988 Nd\n0.980318 0.923223 0.847728 Nd\n0.640531 0.641746 0.449827 Nd\n0.451767 0.466167 0.372404 Nd\n0.923223 0.980318 0.347728 Nd\n0.661950 0.192108 0.211347 Nd\n0.290352 0.702953 0.979012 Nd\n0.466167 0.451767 0.872404 Nd\n0.468011 0.466711 0.511681 C\n0.533289 0.531989 0.988319 C\n0.256152 0.831246 0.652959 C\n0.531989 0.533289 0.488319 C\n0.366167 0.719807 0.649826 C\n0.280193 0.633833 0.850174 C\n0.168754 0.743848 0.847041 C\n0.466711 0.468011 0.011681 C\n0.743848 0.168754 0.347041 C\n0.831246 0.256152 0.152959 C\n0.633833 0.280193 0.350174 C\n0.719807 0.366167 0.149826 C\n0.095419 0.602528 0.048720 I\n0.787385 0.820121 0.398924 I\n0.602462 0.105166 0.060115 I\n0.000000 0.000000 0.000000 I\n0.904581 0.397472 0.951280 I\n0.806666 0.283532 0.637503 I\n0.033884 0.501827 0.746257 I\n0.887965 0.906558 0.196907 I\n0.397472 0.904581 0.451280 I\n0.193334 0.716468 0.362497 I\n0.576173 0.625859 0.292017 I\n0.966116 0.498173 0.253743 I\n0.602528 0.095419 0.548720 I\n0.105166 0.602462 0.560115 I\n0.625859 0.576173 0.792017 I\n0.093442 0.112035 0.303093 I\n0.894834 0.397538 0.439885 I\n0.501827 0.033884 0.246257 I\n0.820121 0.787385 0.898924 I\n0.397538 0.894834 0.939885 I\n0.283532 0.806666 0.137503 I\n0.310104 0.291680 0.899788 I\n0.498173 0.966116 0.753743 I\n0.212615 0.179879 0.601076 I\n0.689896 0.708320 0.100212 I\n0.423827 0.374141 0.707983 I\n0.179879 0.212615 0.101076 I\n0.291680 0.310104 0.399788 I\n0.716468 0.193334 0.862497 I\n0.708320 0.689896 0.600212 I\n0.112035 0.093442 0.803093 I\n0.906558 0.887965 0.696907 I\n0.374141 0.423827 0.207983 I\n0.000000 0.000000 0.500000 I\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Nd",
"C",
"I"
],
"chemical_system": "C-I-Nd",
"density": 5.309634917456577,
"density_atomic": 0.028258602199584513,
"volume": 2477.1218160617022,
"volume_molar": 21.310823222843432,
"formula_full": "Nd24 C12 I34",
"formula_reduced": "Nd12C6I17",
"formula_anonymous": "A6B12C17",
"energy": -370.24615048,
"energy_per_atom": -5.289230721142857,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -357.36015048,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.6205647,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.265000Z",
"spacegroup": 15
}
]
}