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{
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{
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{
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{
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{
"id": "mp-1032493",
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"structure_string": "Mg6 Zn1 Cd1 O8\n1.0\n8.683974 0.000000 0.000000\n-0.000000 4.379560 -0.000000\n-0.000000 0.000000 4.379560\nMg Zn Cd O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.243291 0.000000 0.500000 Mg\n0.756709 -0.000000 0.500000 Mg\n0.243291 0.500000 -0.000000 Mg\n0.756709 0.500000 0.000000 Mg\n0.000000 -0.000000 -0.000000 Zn\n0.500000 -0.000000 -0.000000 Cd\n0.235197 0.000000 0.000000 O\n0.764803 -0.000000 -0.000000 O\n0.249333 0.500000 0.500000 O\n0.750667 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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{
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{
"id": "mp-1223470",
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"structure_string": "K1 Na7 Al8 Si8 O32\n1.0\n-8.500721 0.000000 0.000000\n0.010586 10.089016 0.000000\n-0.003956 -5.035467 -8.754561\nK Na Al Si O\n1 7 8 8 32\ndirect\n0.741350 0.999449 0.999122 K\n0.244366 0.000643 0.001029 Na\n0.750637 0.003785 0.555799 Na\n0.750359 0.555170 0.001954 Na\n0.751399 0.447446 0.442456 Na\n0.251142 0.006136 0.447730 Na\n0.250513 0.445067 0.001823 Na\n0.250364 0.552213 0.551499 Na\n0.932846 0.090815 0.329787 Al\n0.935757 0.238526 0.906118 Al\n0.935170 0.666802 0.760807 Al\n0.435321 0.906543 0.668140 Al\n0.435089 0.761210 0.093269 Al\n0.433083 0.328508 0.237930 Al\n0.440452 0.329750 0.663035 Al\n0.940891 0.663497 0.333722 Al\n0.047370 0.329409 0.663099 Si\n0.547282 0.663021 0.333686 Si\n0.563529 0.092686 0.330980 Si\n0.561001 0.237973 0.903818 Si\n0.561274 0.666246 0.762283 Si\n0.061368 0.904777 0.666785 Si\n0.062030 0.761918 0.094788 Si\n0.063554 0.329724 0.237185 Si\n0.971617 0.171160 0.525135 O\n0.993955 0.351669 0.828140 O\n0.989357 0.475485 0.646968 O\n0.493140 0.827542 0.477428 O\n0.488946 0.648131 0.172544 O\n0.471071 0.524209 0.352952 O\n0.740069 0.017982 0.305517 O\n0.740173 0.289997 0.969704 O\n0.740072 0.681394 0.709720 O\n0.240558 0.971569 0.681332 O\n0.240569 0.710070 0.026779 O\n0.240446 0.302265 0.283707 O\n0.438067 0.960668 0.217463 O\n0.440670 0.257515 0.039778 O\n0.440107 0.782613 0.743367 O\n0.940444 0.040575 0.779698 O\n0.940171 0.739173 0.959013 O\n0.937748 0.219411 0.260099 O\n0.512016 0.158567 0.508666 O\n0.497707 0.347048 0.837915 O\n0.499743 0.491134 0.652965 O\n0.999205 0.837341 0.491709 O\n0.000915 0.653843 0.162803 O\n0.013343 0.508258 0.348751 O\n0.068696 0.943269 0.225957 O\n0.066871 0.283632 0.057504 O\n0.067047 0.773594 0.716950 O\n0.566602 0.058029 0.771493 O\n0.567351 0.713729 0.942335 O\n0.568805 0.228020 0.286061 O\n0.237222 0.316834 0.648430 O\n0.737150 0.648462 0.331372 O\n",
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{
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"created_at": "2022-09-04T14:39:49.479059Z",
"structure_string": "Ga2 Hg1 S4\n1.0\n-2.824081 2.824081 5.202360\n2.824081 -2.824081 5.202360\n2.824081 2.824081 -5.202360\nGa Hg S\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Hg\n0.136927 0.594159 0.004178 S\n0.867251 0.863073 0.457232 S\n0.405841 0.410019 0.542768 S\n0.589981 0.132749 0.995822 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ga",
"Hg",
"S"
],
"chemical_system": "Ga-Hg-S",
"density": 4.685488266695283,
"density_atomic": 0.04217774424035854,
"volume": 165.96430477905744,
"volume_molar": 14.278005778786067,
"formula_full": "Ga2 Hg1 S4",
"formula_reduced": "Ga2HgS4",
"formula_anonymous": "AB2C4",
"energy": -28.70178896,
"energy_per_atom": -4.100255565714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -26.68978896,
"band_gap": 1.5714,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.606000Z",
"spacegroup": 82
},
{
"id": "mp-1233781",
"created_at": "2022-09-04T14:39:40.443260Z",
"structure_string": "Y4 Mg1 Bi4 O12\n1.0\n5.815493 -0.293685 0.093042\n-0.310270 5.763883 -0.053446\n0.119822 -0.039173 10.797473\nY Mg Bi O\n4 1 4 12\ndirect\n0.034004 0.961615 0.739266 Y\n0.564861 0.531219 0.266236 Y\n0.455648 0.446670 0.736348 Y\n0.006178 0.033765 0.287131 Y\n0.279725 0.381999 0.029758 Mg\n0.013122 0.531288 0.509240 Bi\n0.521374 0.980088 0.503275 Bi\n0.552304 0.979437 0.948408 Bi\n0.893138 0.603234 0.988189 Bi\n0.730320 0.259839 0.365646 O\n0.206285 0.224380 0.611168 O\n0.822558 0.809578 0.152353 O\n0.332789 0.656317 0.893778 O\n0.282209 0.729453 0.628448 O\n0.780184 0.770277 0.411803 O\n0.245206 0.160435 0.884027 O\n0.606460 0.386117 0.067936 O\n0.226598 0.334651 0.215327 O\n0.705256 0.144050 0.779682 O\n0.300317 0.827001 0.360162 O\n0.795626 0.634008 0.664676 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Y",
"density": 6.478135150160687,
"density_atomic": 0.058192368974086965,
"volume": 360.87205883216905,
"volume_molar": 10.348677783992017,
"formula_full": "Y4 Mg1 Bi4 O12",
"formula_reduced": "Y4Mg(BiO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -157.3108959,
"energy_per_atom": -7.490995042857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.0668959,
"band_gap": 1.4897999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.829000Z",
"spacegroup": 1
},
{
"id": "mp-643277",
"created_at": "2022-09-04T14:39:40.207497Z",
"structure_string": "Si2 H12 N4 F8\n1.0\n7.219412 0.000000 0.000000\n0.000000 5.118573 0.000000\n0.000000 0.254642 6.894855\nSi H N F\n2 12 4 8\ndirect\n0.500000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.486285 0.584916 0.696605 H\n0.986285 0.415084 0.803395 H\n0.513715 0.415084 0.303395 H\n0.013715 0.584916 0.196605 H\n0.568666 0.821251 0.829940 H\n0.068666 0.178749 0.670060 H\n0.431334 0.178749 0.170060 H\n0.931334 0.821251 0.329940 H\n0.341055 0.800462 0.789677 H\n0.841055 0.199538 0.710323 H\n0.658945 0.199538 0.210323 H\n0.158945 0.800462 0.289677 H\n0.469658 0.778939 0.728087 N\n0.969658 0.221061 0.771913 N\n0.530342 0.221061 0.271913 N\n0.030342 0.778939 0.228087 N\n0.722239 0.890875 0.483353 F\n0.222239 0.109125 0.016647 F\n0.277761 0.109125 0.516647 F\n0.777761 0.890875 0.983353 F\n0.575095 0.247856 0.641754 F\n0.075095 0.752144 0.858246 F\n0.424905 0.752144 0.358246 F\n0.924905 0.247856 0.141754 F\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Si",
"H",
"N",
"F"
],
"chemical_system": "F-H-N-Si",
"density": 1.8006245180650349,
"density_atomic": 0.10204635157805299,
"volume": 254.78617900526484,
"volume_molar": 5.901377821816391,
"formula_full": "Si2 H12 N4 F8",
"formula_reduced": "SiH6(NF2)2",
"formula_anonymous": "AB2C4D6",
"energy": -145.00160201,
"energy_per_atom": -5.5769846926923075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -139.86160201,
"band_gap": 6.4284,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.865000Z",
"spacegroup": 14
},
{
"id": "mp-1233543",
"created_at": "2022-09-04T14:39:45.463171Z",
"structure_string": "Rb2 Mg1 Nb2 Te2 O12\n1.0\n-5.022848 0.390009 -5.563856\n5.386843 -5.474747 0.022864\n-5.740775 -5.840172 1.112449\nRb Mg Nb Te O\n2 1 2 2 12\ndirect\n0.903709 0.410781 0.218047 Rb\n0.258142 0.585286 0.665594 Rb\n0.227275 0.112563 0.264513 Mg\n0.498842 0.502175 0.014586 Nb\n0.478427 0.974827 0.013516 Nb\n0.862765 0.937754 0.620313 Te\n0.006865 0.013672 0.992635 Te\n0.940845 0.981742 0.237343 O\n0.556504 0.283109 0.004601 O\n0.228435 0.938623 0.945565 O\n0.327852 0.402270 0.258549 O\n0.228373 0.310334 0.942807 O\n0.327572 0.924718 0.256890 O\n0.078589 0.051339 0.731206 O\n0.391465 0.696979 0.004299 O\n0.783633 0.081029 0.012895 O\n0.677707 0.651217 0.717599 O\n0.786581 0.719777 0.019784 O\n0.677490 0.037876 0.708887 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Rb",
"Mg",
"Nb",
"Te",
"O"
],
"chemical_system": "Mg-Nb-O-Rb-Te",
"density": 3.6438563711251217,
"density_atomic": 0.0503392015352912,
"volume": 377.43943925450844,
"volume_molar": 11.963123324032207,
"formula_full": "Rb2 Mg1 Nb2 Te2 O12",
"formula_reduced": "Rb2MgNb2(TeO6)2",
"formula_anonymous": "AB2C2D2E12",
"energy": -132.48083275,
"energy_per_atom": -6.972675407894736,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -124.23683275,
"band_gap": 2.6854,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.569000Z",
"spacegroup": 1
}
]
}