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{
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{
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{
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{
"id": "mp-1186700",
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"structure_string": "Pr6 Br2\n1.0\n3.608214 -6.249610 0.000000\n3.608214 6.249610 0.000000\n0.000000 0.000000 5.597815\nPr Br\n6 2\ndirect\n0.169485 0.338971 0.250000 Pr\n0.661029 0.830515 0.250000 Pr\n0.169485 0.830515 0.250000 Pr\n0.830515 0.661029 0.750000 Pr\n0.338971 0.169485 0.750000 Pr\n0.830515 0.169485 0.750000 Pr\n0.333333 0.666667 0.750000 Br\n0.666667 0.333333 0.250000 Br\n",
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{
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"created_at": "2022-09-04T14:43:41.507337Z",
"structure_string": "K2 Y1 Cu1 I6\n1.0\n0.000000 5.894151 5.894151\n5.894151 0.000000 5.894151\n5.894151 5.894151 0.000000\nK Y Cu I\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 Y\n0.000000 0.000000 0.000000 Cu\n0.756407 0.243593 0.243593 I\n0.243593 0.243593 0.756407 I\n0.243593 0.756407 0.756407 I\n0.243593 0.756407 0.243593 I\n0.756407 0.243593 0.756407 I\n0.756407 0.756407 0.243593 I\n",
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"density_atomic": 0.024417783080878216,
"volume": 409.5375885221574,
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"spacegroup": 225
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{
"id": "mp-1099249",
"created_at": "2022-09-04T14:43:43.120673Z",
"structure_string": "Mg3 Cu1 O4\n1.0\n4.248913 0.000000 0.000000\n0.000000 4.248913 0.000000\n0.000000 0.000000 4.248913\nMg Cu O\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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"formula_full": "Mg3 Cu1 O4",
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{
"id": "mp-1196392",
"created_at": "2022-09-04T14:43:43.197671Z",
"structure_string": "Li8 B8 H40 N8\n1.0\n5.194237 0.000000 0.000000\n0.000000 7.139212 0.000000\n0.000000 0.000000 14.033371\nLi B H N\n8 8 40 8\ndirect\n0.064198 0.451300 0.177283 Li\n0.935802 0.951300 0.322717 Li\n0.435802 0.548700 0.677283 Li\n0.564198 0.048700 0.822717 Li\n0.935802 0.548700 0.822717 Li\n0.064198 0.048700 0.677283 Li\n0.564198 0.451300 0.322717 Li\n0.435802 0.951300 0.177283 Li\n0.533156 0.594883 0.153871 B\n0.466844 0.094883 0.346129 B\n0.966844 0.405117 0.653871 B\n0.033156 0.905117 0.846129 B\n0.466844 0.405117 0.846129 B\n0.533156 0.905117 0.653871 B\n0.033156 0.594883 0.346129 B\n0.966844 0.094883 0.153871 B\n0.354684 0.677494 0.111989 H\n0.645316 0.177494 0.388011 H\n0.145316 0.322506 0.611989 H\n0.854684 0.822506 0.888011 H\n0.645316 0.322506 0.888011 H\n0.354684 0.822506 0.611989 H\n0.854684 0.677494 0.388011 H\n0.145316 0.177494 0.111989 H\n0.584594 0.685599 0.226289 H\n0.415406 0.185599 0.273711 H\n0.915406 0.314401 0.726289 H\n0.084594 0.814401 0.773711 H\n0.415406 0.314401 0.773711 H\n0.584594 0.814401 0.726289 H\n0.084594 0.685599 0.273711 H\n0.915406 0.185599 0.226289 H\n0.446960 0.441102 0.180293 H\n0.553040 0.941102 0.319707 H\n0.053040 0.558898 0.680293 H\n0.946960 0.058898 0.819707 H\n0.553040 0.558898 0.819707 H\n0.446960 0.058898 0.680293 H\n0.946960 0.441102 0.319707 H\n0.053040 0.941102 0.180293 H\n0.858927 0.688368 0.074447 H\n0.141073 0.188368 0.425553 H\n0.641073 0.311632 0.574447 H\n0.358927 0.811632 0.925553 H\n0.141073 0.311632 0.925553 H\n0.858927 0.811632 0.574447 H\n0.358927 0.688368 0.425553 H\n0.641073 0.188368 0.074447 H\n0.747561 0.493593 0.032301 H\n0.252439 0.993593 0.467699 H\n0.752439 0.506407 0.532301 H\n0.247561 0.006407 0.967699 H\n0.252439 0.506407 0.967699 H\n0.747561 0.006407 0.532301 H\n0.247561 0.493593 0.467699 H\n0.752439 0.993593 0.032301 H\n0.781963 0.563223 0.094790 N\n0.218037 0.063223 0.405210 N\n0.718037 0.436777 0.594790 N\n0.281963 0.936777 0.905210 N\n0.218037 0.436777 0.905210 N\n0.781963 0.936777 0.594790 N\n0.281963 0.563223 0.405210 N\n0.718037 0.063223 0.094790 N\n",
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{
"id": "mp-3924",
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"structure_string": "Li2 Nb2 O4\n1.0\n1.469123 -2.544596 0.000000\n1.469123 2.544596 0.000000\n0.000000 0.000000 10.596158\nLi Nb O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.333333 0.666667 0.750000 Nb\n0.666667 0.333333 0.250000 Nb\n0.333333 0.666667 0.123279 O\n0.333333 0.666667 0.376721 O\n0.666667 0.333333 0.623279 O\n0.666667 0.333333 0.876721 O\n",
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{
"id": "mp-1233620",
"created_at": "2022-09-04T14:43:41.977581Z",
"structure_string": "Mg1 Zr2 H10 S6 O28\n1.0\n5.272808 -0.069747 -0.059223\n-0.811558 9.161734 -0.566638\n0.063241 -0.150878 12.662012\nMg Zr H S O\n1 2 10 6 28\ndirect\n0.216170 0.109530 0.429840 Mg\n0.779138 0.885230 0.823862 Zr\n0.237063 0.114214 0.164532 Zr\n0.449657 0.649680 0.553387 H\n0.536582 0.338432 0.455276 H\n0.275470 0.795138 0.530341 H\n0.669722 0.188141 0.473747 H\n0.448034 0.735038 0.434821 H\n0.484853 0.233981 0.614196 H\n0.113815 0.398500 0.827774 H\n0.873196 0.611165 0.180379 H\n0.308532 0.444240 0.916782 H\n0.701287 0.557764 0.085151 H\n0.760174 0.612266 0.699888 S\n0.293285 0.397296 0.289179 S\n0.297820 0.040898 0.676788 S\n0.708747 0.962547 0.327001 S\n0.272043 0.802657 0.995131 S\n0.747961 0.201689 0.996663 S\n0.907759 0.761752 0.681781 O\n0.140440 0.246195 0.317146 O\n0.574868 0.568591 0.611674 O\n0.485436 0.442383 0.372416 O\n0.923399 0.499683 0.714190 O\n0.118504 0.501983 0.271345 O\n0.619918 0.660030 0.800387 O\n0.415629 0.335634 0.188975 O\n0.250148 0.996072 0.561924 O\n0.833086 0.045846 0.425311 O\n0.062488 0.039467 0.736579 O\n0.881671 0.986182 0.237459 O\n0.423530 0.198371 0.686561 O\n0.640837 0.810963 0.345043 O\n0.475054 0.944653 0.719140 O\n0.461289 0.036372 0.308044 O\n0.074050 0.847736 0.917478 O\n0.974734 0.175338 0.067418 O\n0.774377 0.111233 0.896350 O\n0.235735 0.892408 0.096679 O\n0.242833 0.649503 0.005956 O\n0.737225 0.353184 0.985587 O\n0.522100 0.858607 0.950293 O\n0.523727 0.130253 0.053795 O\n0.244039 0.360102 0.869763 O\n0.732350 0.639198 0.138711 O\n0.338039 0.706017 0.496038 O\n0.525687 0.245267 0.496301 O\n",
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{
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"structure_string": "Y2 Mg3 Zn3\n1.0\n8.165751 -2.458756 0.000000\n8.165751 2.458756 0.000000\n7.425405 0.000000 4.193844\nY Mg Zn\n2 3 3\ndirect\n0.993602 0.993602 0.993602 Y\n0.505555 0.505555 0.505555 Y\n0.753487 0.753487 0.753487 Mg\n0.247491 0.247491 0.247491 Mg\n0.376585 0.376585 0.376585 Mg\n0.873868 0.873868 0.873868 Zn\n0.120000 0.120000 0.120000 Zn\n0.629413 0.629413 0.629413 Zn\n",
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{
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"Ge"
],
"chemical_system": "Al-Ge-Ni",
"density": 7.873741004238131,
"density_atomic": 0.08507918539164792,
"volume": 141.04507400676192,
"volume_molar": 7.078277409777812,
"formula_full": "Al2 Ni8 Ge2",
"formula_reduced": "AlNi4Ge",
"formula_anonymous": "ABC4",
"energy": -68.0232404,
"energy_per_atom": -5.668603366666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.0232404,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.876000Z",
"spacegroup": 26
},
{
"id": "mp-568031",
"created_at": "2022-09-04T14:43:46.222153Z",
"structure_string": "Ga8 Hg16 Sb8 Cl32\n1.0\n8.980961 0.000000 0.000000\n0.000000 12.505657 0.000000\n0.000000 0.000000 18.039820\nGa Hg Sb Cl\n8 16 8 32\ndirect\n0.331639 0.989580 0.622579 Ga\n0.337752 0.210002 0.865542 Ga\n0.168361 0.989580 0.122579 Ga\n0.662248 0.710002 0.134458 Ga\n0.831639 0.489580 0.877421 Ga\n0.668361 0.489580 0.377421 Ga\n0.837752 0.710002 0.634458 Ga\n0.162248 0.210002 0.365542 Ga\n0.918388 0.833230 0.375705 Hg\n0.581612 0.833230 0.875705 Hg\n0.755099 0.101050 0.492492 Hg\n0.703350 0.096495 0.243358 Hg\n0.203350 0.596495 0.256642 Hg\n0.255099 0.601050 0.007508 Hg\n0.419270 0.863101 0.378835 Hg\n0.796650 0.096495 0.743358 Hg\n0.080730 0.863101 0.878835 Hg\n0.919270 0.363101 0.121165 Hg\n0.081612 0.333230 0.624295 Hg\n0.418388 0.333230 0.124295 Hg\n0.580730 0.363101 0.621165 Hg\n0.744901 0.101050 0.992492 Hg\n0.296650 0.596495 0.756642 Hg\n0.244901 0.601050 0.507508 Hg\n0.184671 0.475537 0.129070 Sb\n0.816701 0.221774 0.617787 Sb\n0.316701 0.721774 0.882213 Sb\n0.684671 0.975537 0.370930 Sb\n0.183299 0.721774 0.382213 Sb\n0.315329 0.475537 0.629070 Sb\n0.815329 0.975537 0.870930 Sb\n0.683299 0.221774 0.117787 Sb\n0.925422 0.630883 0.935676 Cl\n0.639399 0.693205 0.704327 Cl\n0.092324 0.015558 0.634118 Cl\n0.592324 0.515558 0.865882 Cl\n0.622624 0.344526 0.443961 Cl\n0.056710 0.970844 0.230253 Cl\n0.139399 0.193205 0.795673 Cl\n0.615543 0.560984 0.072701 Cl\n0.877376 0.344526 0.943961 Cl\n0.306727 0.340666 0.946496 Cl\n0.556710 0.470844 0.269747 Cl\n0.468378 0.749744 0.205308 Cl\n0.031622 0.749744 0.705308 Cl\n0.407676 0.015558 0.134118 Cl\n0.193273 0.340666 0.446496 Cl\n0.860601 0.693205 0.204327 Cl\n0.425422 0.130883 0.564324 Cl\n0.907676 0.515558 0.365882 Cl\n0.531622 0.249744 0.794692 Cl\n0.806727 0.840666 0.553504 Cl\n0.115543 0.060984 0.427299 Cl\n0.122624 0.844526 0.056039 Cl\n0.884457 0.560984 0.572701 Cl\n0.968378 0.249744 0.294692 Cl\n0.943290 0.470844 0.769747 Cl\n0.074578 0.130883 0.064324 Cl\n0.384457 0.060984 0.927299 Cl\n0.360601 0.193205 0.295673 Cl\n0.574578 0.630883 0.435676 Cl\n0.377376 0.844526 0.556039 Cl\n0.693273 0.840666 0.053504 Cl\n0.443290 0.970844 0.730253 Cl\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ga",
"Hg",
"Sb",
"Cl"
],
"chemical_system": "Cl-Ga-Hg-Sb",
"density": 4.815646276086195,
"density_atomic": 0.03158773244560574,
"volume": 2026.1030167394376,
"volume_molar": 19.06480868916489,
"formula_full": "Ga8 Hg16 Sb8 Cl32",
"formula_reduced": "GaHg2SbCl4",
"formula_anonymous": "ABC2D4",
"energy": -190.59853165,
"energy_per_atom": -2.97810205703125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.41453165,
"band_gap": 0.8072,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002799,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.501000Z",
"spacegroup": 33
}
]
}