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{
"id": "mp-34081",
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{
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{
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"structure_string": "Rb8 Hf6 S28\n1.0\n4.205224 11.036560 0.000000\n-4.205224 11.036560 0.000000\n0.000000 5.364010 12.760447\nRb Hf S\n8 6 28\ndirect\n0.021619 0.383697 0.889925 Rb\n0.616303 0.978381 0.610075 Rb\n0.978381 0.616303 0.110075 Rb\n0.383697 0.021619 0.389925 Rb\n0.196894 0.672394 0.643868 Rb\n0.327606 0.803106 0.856132 Rb\n0.803106 0.327606 0.356132 Rb\n0.672394 0.196894 0.143868 Rb\n0.920779 0.415642 0.588125 Hf\n0.584358 0.079221 0.911875 Hf\n0.079221 0.584358 0.411875 Hf\n0.415642 0.920779 0.088125 Hf\n0.765730 0.234270 0.750000 Hf\n0.234270 0.765730 0.250000 Hf\n0.884504 0.195080 0.894255 S\n0.804920 0.115496 0.605745 S\n0.115496 0.804920 0.105745 S\n0.195080 0.884504 0.394255 S\n0.654213 0.483544 0.585119 S\n0.516456 0.345787 0.914881 S\n0.345787 0.516456 0.414881 S\n0.483544 0.654213 0.085119 S\n0.070806 0.100306 0.632008 S\n0.899694 0.929194 0.867992 S\n0.929194 0.899694 0.367992 S\n0.100306 0.070806 0.132008 S\n0.760620 0.431078 0.793300 S\n0.568922 0.239380 0.706700 S\n0.239380 0.568922 0.206700 S\n0.431078 0.760620 0.293300 S\n0.990152 0.568252 0.601402 S\n0.431748 0.009848 0.898598 S\n0.009848 0.431748 0.398598 S\n0.568252 0.990152 0.101402 S\n0.852943 0.809779 0.831848 S\n0.190221 0.147057 0.668152 S\n0.147057 0.190221 0.168152 S\n0.809779 0.852943 0.331848 S\n0.310502 0.404700 0.890392 S\n0.595300 0.689498 0.609608 S\n0.689498 0.595300 0.109608 S\n0.404700 0.310502 0.390392 S\n",
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{
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"created_at": "2022-09-04T14:46:13.781896Z",
"structure_string": "Nd2 H24 Cl6 O12\n1.0\n0.000000 -6.658762 0.000000\n-8.068549 0.000000 0.499164\n-0.019947 0.000000 -9.803006\nNd H Cl O\n2 24 6 12\ndirect\n0.645151 0.750000 0.750000 Nd\n0.354849 0.250000 0.250000 Nd\n0.971918 0.482040 0.682862 H\n0.028082 0.517960 0.317138 H\n0.971918 0.017960 0.817138 H\n0.028082 0.982040 0.182862 H\n0.049503 0.641759 0.615331 H\n0.950497 0.358241 0.384669 H\n0.049503 0.858241 0.884669 H\n0.950497 0.141759 0.115331 H\n0.752299 0.007760 0.540533 H\n0.247701 0.992240 0.459467 H\n0.752299 0.492240 0.959467 H\n0.247701 0.507760 0.040533 H\n0.830001 0.841826 0.467685 H\n0.169999 0.158174 0.532315 H\n0.830001 0.658174 0.032315 H\n0.169999 0.341826 0.967685 H\n0.412177 0.089501 0.761252 H\n0.587823 0.910499 0.238748 H\n0.412177 0.410499 0.738748 H\n0.587823 0.589501 0.261252 H\n0.590317 0.111116 0.865876 H\n0.409683 0.888884 0.134124 H\n0.590317 0.388884 0.634124 H\n0.409683 0.611116 0.365876 H\n0.326128 0.744753 0.948604 Cl\n0.673872 0.255247 0.051396 Cl\n0.326128 0.755247 0.551396 Cl\n0.673872 0.244753 0.448604 Cl\n0.860788 0.750000 0.250000 Cl\n0.139212 0.250000 0.750000 Cl\n0.925819 0.586402 0.646041 O\n0.074181 0.413598 0.353959 O\n0.925819 0.913598 0.853959 O\n0.074181 0.086402 0.146041 O\n0.796493 0.894429 0.558491 O\n0.203507 0.105571 0.441509 O\n0.796493 0.605571 0.941509 O\n0.203507 0.394429 0.058491 O\n0.546005 0.045443 0.782688 O\n0.453995 0.954557 0.217312 O\n0.546005 0.454557 0.717312 O\n0.453995 0.545443 0.282688 O\n",
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"formula_full": "Nd2 H24 Cl6 O12",
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{
"id": "mp-676527",
"created_at": "2022-09-04T14:46:13.785559Z",
"structure_string": "Na4 P1 H5 Se3 O16\n1.0\n7.195679 0.000000 0.000000\n1.256727 7.088231 0.000000\n1.245238 0.392149 7.109193\nNa P H Se O\n4 1 5 3 16\ndirect\n0.212519 0.977405 0.824335 Na\n0.151355 0.652951 0.344940 Na\n0.859304 0.350807 0.683007 Na\n0.796235 0.045154 0.166993 Na\n0.278346 0.449131 0.790708 P\n0.521424 0.724669 0.038848 H\n0.065535 0.622096 0.997032 H\n0.466448 0.509234 0.523828 H\n0.470637 0.283055 0.966957 H\n0.527861 0.002192 0.504868 H\n0.750622 0.878411 0.707801 Se\n0.725080 0.530192 0.207871 Se\n0.254668 0.117814 0.297614 Se\n0.334565 0.998370 0.489437 O\n0.141676 0.975643 0.199019 O\n0.548359 0.835587 0.841792 O\n0.896700 0.686417 0.636320 O\n0.877215 0.686016 0.170130 O\n0.502120 0.660536 0.171371 O\n0.195833 0.623883 0.920024 O\n0.326610 0.544278 0.588104 O\n0.671538 0.454136 0.430505 O\n0.791674 0.363285 0.059252 O\n0.481478 0.360972 0.839965 O\n0.144105 0.309599 0.810035 O\n0.106291 0.314772 0.359405 O\n0.452539 0.161806 0.152433 O\n0.861909 0.019188 0.806772 O\n0.676854 0.008299 0.510435 O\n",
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"formula_full": "Na4 P1 H5 Se3 O16",
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{
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{
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{
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{
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"structure_string": "Cs8 Ti4 P8 O32\n1.0\n7.379215 0.000000 0.000000\n0.000000 9.647084 0.000000\n0.000000 0.000000 13.820448\nCs Ti P O\n8 4 8 32\ndirect\n0.750000 0.091545 0.602626 Cs\n0.250000 0.127289 0.084232 Cs\n0.750000 0.872711 0.915768 Cs\n0.750000 0.408455 0.102626 Cs\n0.750000 0.627289 0.415768 Cs\n0.250000 0.591545 0.897374 Cs\n0.250000 0.372711 0.584232 Cs\n0.250000 0.908455 0.397374 Cs\n0.750000 0.516951 0.708685 Ti\n0.750000 0.983049 0.208685 Ti\n0.250000 0.483049 0.291315 Ti\n0.250000 0.016951 0.791315 Ti\n0.048239 0.725522 0.153731 P\n0.451761 0.725522 0.153731 P\n0.548239 0.225522 0.346269 P\n0.951761 0.274478 0.846269 P\n0.548239 0.274478 0.846269 P\n0.451761 0.774478 0.653731 P\n0.048239 0.774478 0.653731 P\n0.951761 0.225522 0.346269 P\n0.066057 0.905330 0.718030 O\n0.750000 0.448255 0.597653 O\n0.562153 0.664763 0.709895 O\n0.485463 0.305130 0.947194 O\n0.250000 0.948255 0.902347 O\n0.562153 0.835237 0.209895 O\n0.750000 0.296955 0.348390 O\n0.437847 0.335237 0.290105 O\n0.933943 0.405330 0.781970 O\n0.514537 0.805130 0.552806 O\n0.566057 0.405330 0.781970 O\n0.485463 0.194870 0.447194 O\n0.250000 0.796955 0.151610 O\n0.566057 0.094670 0.281970 O\n0.062153 0.164763 0.790105 O\n0.937847 0.664763 0.709895 O\n0.750000 0.051745 0.097653 O\n0.014537 0.305130 0.947194 O\n0.062153 0.335237 0.290105 O\n0.985463 0.694870 0.052806 O\n0.985463 0.805130 0.552806 O\n0.514537 0.694870 0.052806 O\n0.433943 0.594670 0.218030 O\n0.250000 0.703045 0.651610 O\n0.437847 0.164763 0.790105 O\n0.937847 0.835237 0.209895 O\n0.750000 0.203045 0.848390 O\n0.933943 0.094670 0.281970 O\n0.250000 0.551745 0.402347 O\n0.066057 0.594670 0.218030 O\n0.014537 0.194870 0.447194 O\n0.433943 0.905330 0.718030 O\n",
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"elements": [
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"O"
],
"chemical_system": "Cs-O-P-Ti",
"density": 3.4000417779838594,
"density_atomic": 0.05285365167714837,
"volume": 983.8487663565269,
"volume_molar": 11.393991841444919,
"formula_full": "Cs8 Ti4 P8 O32",
"formula_reduced": "Cs2Ti(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -390.98393997,
"energy_per_atom": -7.5189219225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.99993997,
"band_gap": 3.4945,
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"is_magnetic": false,
"total_magnetization": 0.0002217,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.282000Z",
"spacegroup": 62
},
{
"id": "mp-1223523",
"created_at": "2022-09-04T14:46:13.825052Z",
"structure_string": "K1 Lu1 Nb6 Cl18\n1.0\n8.967233 -4.688255 0.000000\n8.967233 4.688255 0.000000\n6.516117 0.000000 7.741526\nK Lu Nb Cl\n1 1 6 18\ndirect\n0.722385 0.722385 0.722385 K\n0.998427 0.998427 0.998427 Lu\n0.348777 0.588002 0.703348 Nb\n0.588002 0.703348 0.348777 Nb\n0.703348 0.348777 0.588002 Nb\n0.651586 0.410766 0.298166 Nb\n0.410766 0.298166 0.651586 Nb\n0.298166 0.651586 0.410766 Nb\n0.222365 0.362556 0.917922 Cl\n0.362556 0.917922 0.222365 Cl\n0.917922 0.222365 0.362556 Cl\n0.778447 0.637391 0.081412 Cl\n0.637391 0.081412 0.778447 Cl\n0.081412 0.778447 0.637391 Cl\n0.846670 0.301854 0.027580 Cl\n0.301854 0.027580 0.846670 Cl\n0.027580 0.846670 0.301854 Cl\n0.153730 0.700221 0.970604 Cl\n0.700221 0.970604 0.153730 Cl\n0.970604 0.153730 0.700221 Cl\n0.561325 0.426039 0.842889 Cl\n0.426039 0.842889 0.561325 Cl\n0.842889 0.561325 0.426039 Cl\n0.439542 0.573265 0.157332 Cl\n0.573265 0.157332 0.439542 Cl\n0.157332 0.439542 0.573265 Cl\n",
"nsites": 26,
"nelements": 4,
"elements": [
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"Lu",
"Nb",
"Cl"
],
"chemical_system": "Cl-K-Lu-Nb",
"density": 3.596139051495252,
"density_atomic": 0.03994359004341706,
"volume": 650.9179563414068,
"volume_molar": 15.07661367807495,
"formula_full": "K1 Lu1 Nb6 Cl18",
"formula_reduced": "KLu(NbCl3)6",
"formula_anonymous": "ABC6D18",
"energy": -148.99091364,
"energy_per_atom": -5.730419755384616,
"energy_above_hull": null,
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"energy_uncorrected": -137.93891364,
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"total_magnetization": 1.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.967000Z",
"spacegroup": 146
},
{
"id": "mp-1218139",
"created_at": "2022-09-04T14:46:13.829726Z",
"structure_string": "Sr2 La2 V2 O8\n1.0\n3.949383 -0.001340 0.000902\n-0.002457 7.845687 -0.006273\n-1.973365 -1.965790 6.338918\nSr La V O\n2 2 2 8\ndirect\n0.643466 0.321564 0.287092 Sr\n0.644656 0.821512 0.287721 Sr\n0.356587 0.678757 0.713407 La\n0.355522 0.178172 0.712399 La\n0.002813 0.001262 0.004771 V\n0.001897 0.501237 0.004759 V\n0.834260 0.416134 0.667658 O\n0.833915 0.917864 0.668186 O\n0.174080 0.587872 0.349298 O\n0.174361 0.086189 0.347242 O\n0.492800 0.496622 0.987299 O\n0.493628 0.996586 0.985509 O\n0.996622 0.747984 0.992472 O\n0.995392 0.248247 0.992188 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"La",
"V",
"O"
],
"chemical_system": "La-O-Sr-V",
"density": 5.77465792205933,
"density_atomic": 0.07129015464666134,
"volume": 196.38055309865493,
"volume_molar": 8.447366666333957,
"formula_full": "Sr2 La2 V2 O8",
"formula_reduced": "SrLaVO4",
"formula_anonymous": "ABCD4",
"energy": -116.06118264,
"energy_per_atom": -8.290084474285715,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -107.16518264,
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"updated_at": "2021-11-28T01:37:28.484000Z",
"spacegroup": 107
}
]
}