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{
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{
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{
"id": "mp-583030",
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"structure_string": "Mn1 Sn1 Pt1\n1.0\n0.000000 3.064262 3.064262\n3.064262 0.000000 3.064262\n3.064262 3.064262 0.000000\nMn Sn Pt\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Mn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Pt\n",
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{
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"structure_string": "Al2 Cu2 Se2 S2\n1.0\n5.488286 0.000000 0.000000\n0.000000 5.473836 0.000000\n2.744143 2.736918 5.434715\nAl Cu Se S\n2 2 2 2\ndirect\n0.244079 0.744079 0.511841 Al\n0.505921 0.505921 0.988159 Al\n0.737802 0.237802 0.524397 Cu\n0.012198 0.012198 0.975603 Cu\n0.124024 0.125000 0.250000 Se\n0.625976 0.625000 0.250000 Se\n0.375000 0.864807 0.750000 S\n0.875000 0.385193 0.750000 S\n",
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{
"id": "mp-972442",
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{
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"created_at": "2022-09-04T14:43:57.121276Z",
"structure_string": "V4 Zn1 O10\n1.0\n3.644652 0.000002 0.000000\n1.822330 5.146252 0.001001\n-0.000001 0.002260 11.477665\nV Zn O\n4 1 10\ndirect\n0.798887 0.402281 0.901360 V\n0.209214 0.581533 0.102807 V\n0.798862 0.402319 0.598667 V\n0.209218 0.581528 0.397226 V\n0.100632 0.798615 0.750005 Zn\n0.273845 0.452425 0.250016 O\n0.698596 0.602820 0.750015 O\n0.758003 0.483955 0.070497 O\n0.757955 0.484051 0.429523 O\n0.236959 0.526127 0.927220 O\n0.236982 0.526075 0.572784 O\n0.957555 0.084936 0.629698 O\n0.957497 0.085045 0.870232 O\n0.054549 0.890845 0.380790 O\n0.054617 0.890716 0.119161 O\n",
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{
"id": "mp-1331382",
"created_at": "2022-09-04T14:43:57.125206Z",
"structure_string": "Y8 V12 O36\n1.0\n5.284961 0.000000 0.000000\n0.000000 7.633494 0.000000\n0.000000 0.000000 16.372004\nY V O\n8 12 36\ndirect\n0.516918 0.001863 0.061913 Y\n0.508625 0.000617 0.733653 Y\n0.008625 0.499383 0.266347 Y\n0.016918 0.498137 0.938087 Y\n0.483082 0.501863 0.438087 Y\n0.491375 0.500617 0.766347 Y\n0.983082 0.998137 0.561913 Y\n0.991375 0.999383 0.233653 Y\n0.005116 0.246688 0.417447 V\n0.013991 0.259775 0.085327 V\n0.003485 0.248313 0.749346 V\n0.505116 0.253312 0.582553 V\n0.503485 0.251687 0.250654 V\n0.513991 0.240225 0.914673 V\n0.986009 0.759775 0.414673 V\n0.994884 0.746688 0.082553 V\n0.996515 0.748313 0.750654 V\n0.486009 0.740225 0.585327 V\n0.496515 0.751687 0.249346 V\n0.494884 0.753312 0.917447 V\n0.210998 0.291666 0.506379 O\n0.191321 0.281211 0.188941 O\n0.216148 0.314296 0.847643 O\n0.710998 0.208334 0.493621 O\n0.716148 0.185704 0.152357 O\n0.691321 0.218789 0.811059 O\n0.810131 0.219061 0.313136 O\n0.769435 0.222302 0.988401 O\n0.793242 0.184580 0.653970 O\n0.293242 0.315420 0.346030 O\n0.269435 0.277698 0.011599 O\n0.310131 0.280939 0.686864 O\n0.808679 0.781211 0.311059 O\n0.789002 0.791666 0.993621 O\n0.783852 0.814296 0.652357 O\n0.283852 0.685704 0.347643 O\n0.289002 0.708334 0.006379 O\n0.308679 0.718789 0.688941 O\n0.230565 0.722302 0.511599 O\n0.189869 0.719061 0.186864 O\n0.206758 0.684580 0.846030 O\n0.730565 0.777698 0.488401 O\n0.706758 0.815420 0.153970 O\n0.689869 0.780939 0.813136 O\n0.062108 0.001123 0.418808 O\n0.107008 0.997378 0.096488 O\n0.076903 0.001950 0.758814 O\n0.562108 0.498877 0.581192 O\n0.576903 0.498050 0.241186 O\n0.607008 0.502622 0.903512 O\n0.892992 0.497378 0.403512 O\n0.937892 0.501123 0.081192 O\n0.923097 0.501950 0.741186 O\n0.423097 0.998050 0.258814 O\n0.437892 0.998877 0.918808 O\n0.392992 0.002622 0.596488 O\n",
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{
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"structure_string": "S8 Br16 O8\n1.0\n4.516254 0.000000 0.000000\n0.000000 12.285491 0.000000\n0.000000 0.000000 19.380823\nS Br O\n8 16 8\ndirect\n0.636093 0.236992 0.186400 S\n0.128188 0.482552 0.516241 S\n0.128188 0.017448 0.016241 S\n0.871812 0.982552 0.516241 S\n0.363907 0.763008 0.686400 S\n0.363907 0.736992 0.186400 S\n0.636093 0.263008 0.686400 S\n0.871812 0.517448 0.016241 S\n0.853611 0.404963 0.205132 Br\n0.146389 0.595037 0.705132 Br\n0.146389 0.904963 0.205132 Br\n0.853611 0.095037 0.705132 Br\n0.512586 0.194977 0.297512 Br\n0.487414 0.805023 0.797512 Br\n0.487414 0.694977 0.297512 Br\n0.512586 0.305023 0.797512 Br\n0.000818 0.942963 0.404949 Br\n0.999182 0.057037 0.904949 Br\n0.999182 0.442963 0.404949 Br\n0.000818 0.557037 0.904949 Br\n0.649207 0.149858 0.498719 Br\n0.350793 0.850142 0.998719 Br\n0.350793 0.649858 0.498719 Br\n0.649207 0.350142 0.998719 Br\n0.867165 0.338057 0.664421 O\n0.132835 0.661943 0.164421 O\n0.132835 0.838057 0.664421 O\n0.867165 0.161943 0.164421 O\n0.357388 0.093881 0.037426 O\n0.357388 0.406119 0.537426 O\n0.642612 0.593881 0.037426 O\n0.642612 0.906119 0.537426 O\n",
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{
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"structure_string": "Cu2 P4 H8 O8\n1.0\n0.000000 5.546029 0.000000\n0.157147 0.000000 6.595682\n7.518598 0.000000 -0.998244\nCu P H O\n2 4 8 8\ndirect\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.060511 0.657417 0.249452 P\n0.560511 0.842583 0.750548 P\n0.939489 0.342583 0.750548 P\n0.439489 0.157417 0.249452 P\n0.055947 0.787415 0.410601 H\n0.555947 0.712585 0.589399 H\n0.944053 0.212585 0.589399 H\n0.444053 0.287415 0.410601 H\n0.926859 0.484181 0.285226 H\n0.426859 0.015819 0.714774 H\n0.073141 0.515819 0.714774 H\n0.573141 0.984181 0.285226 H\n0.325637 0.600781 0.217486 O\n0.825637 0.899219 0.782514 O\n0.674363 0.399219 0.782514 O\n0.174363 0.100781 0.217486 O\n0.914665 0.749015 0.105327 O\n0.414665 0.750985 0.894673 O\n0.085335 0.250985 0.894673 O\n0.585335 0.249015 0.105327 O\n",
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{
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"structure_string": "Li6 V6 P16 O58\n1.0\n9.749668 0.000000 0.000000\n4.846404 8.474567 0.000000\n0.154904 0.171188 14.422083\nLi V P O\n6 6 16 58\ndirect\n0.305624 0.919449 0.440354 Li\n0.914122 0.320241 0.937776 Li\n0.221461 0.686971 0.558714 Li\n0.783364 0.287429 0.448274 Li\n0.678164 0.225393 0.049453 Li\n0.081569 0.913937 0.986233 Li\n0.435256 0.571851 0.756022 V\n0.563951 0.434672 0.249167 V\n0.999195 0.568443 0.247917 V\n0.000997 0.437685 0.748670 V\n0.566387 0.995873 0.752516 V\n0.435593 0.007302 0.246629 V\n0.779552 0.919925 0.163743 P\n0.910319 0.778826 0.661203 P\n0.315885 0.913618 0.656680 P\n0.670236 0.662744 0.869926 P\n0.665298 0.665725 0.365195 P\n0.309909 0.779482 0.163585 P\n0.227448 0.680129 0.341278 P\n0.912062 0.317590 0.154238 P\n0.079743 0.694688 0.841618 P\n0.769956 0.324025 0.661122 P\n0.683440 0.225440 0.837529 P\n0.337770 0.336208 0.635044 P\n0.333407 0.337508 0.132938 P\n0.686857 0.085479 0.345830 P\n0.085297 0.225828 0.333467 P\n0.218222 0.082140 0.836961 P\n0.760825 0.010833 0.434195 O\n0.738693 0.918593 0.667884 O\n0.011724 0.788507 0.926059 O\n0.914528 0.746023 0.167730 O\n0.618507 0.920893 0.174380 O\n0.671806 0.809322 0.824395 O\n0.475866 0.904122 0.679729 O\n0.191275 0.999643 0.915912 O\n0.351511 0.913084 0.172177 O\n0.815453 0.659809 0.319623 O\n0.903218 0.623491 0.680016 O\n0.518018 0.819449 0.328696 O\n0.665763 0.658059 0.972513 O\n0.669857 0.645202 0.467256 O\n0.516452 0.669302 0.825584 O\n0.910818 0.474570 0.172419 O\n0.814488 0.509370 0.829744 O\n0.336044 0.744840 0.666173 O\n0.210816 0.798258 0.258141 O\n0.240535 0.749464 0.430338 O\n0.213729 0.795510 0.082145 O\n0.464369 0.617144 0.173230 O\n0.658923 0.521565 0.317795 O\n0.256458 0.651587 0.827710 O\n0.619483 0.482965 0.682648 O\n0.916536 0.345895 0.671760 O\n0.994190 0.800619 0.751232 O\n0.001289 0.771920 0.577229 O\n0.990526 0.227876 0.414778 O\n0.082287 0.657680 0.332757 O\n0.378671 0.519636 0.320466 O\n0.741261 0.341563 0.165383 O\n0.342823 0.483674 0.670919 O\n0.524278 0.382117 0.824956 O\n0.766555 0.228592 0.923986 O\n0.764079 0.254251 0.572404 O\n0.789065 0.207078 0.747399 O\n0.659715 0.258431 0.334963 O\n0.187270 0.485062 0.175205 O\n0.072239 0.540944 0.831799 O\n0.488282 0.326940 0.175007 O\n0.345106 0.329698 0.030526 O\n0.329984 0.333449 0.532809 O\n0.473915 0.184308 0.683046 O\n0.092934 0.379916 0.318369 O\n0.183105 0.348494 0.683427 O\n0.654869 0.083795 0.834761 O\n0.798571 0.995862 0.257437 O\n0.787750 0.009033 0.081713 O\n0.526088 0.093782 0.321782 O\n0.327778 0.190387 0.178253 O\n0.382407 0.071681 0.830162 O\n0.085187 0.259738 0.835442 O\n0.977137 0.245969 0.062694 O\n0.011824 0.201476 0.238202 O\n0.256154 0.081864 0.335638 O\n0.251478 0.982793 0.564265 O\n0.197264 0.014394 0.738764 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
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"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.46770466202752,
"density_atomic": 0.07217106530297199,
"volume": 1191.6132821231688,
"volume_molar": 8.344259205152692,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -656.89328976,
"energy_per_atom": -7.638294066976744,
"energy_above_hull": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -606.84728976,
"band_gap": 1.0929,
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"is_magnetic": false,
"total_magnetization": 2.53e-05,
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"updated_at": "2021-11-28T01:36:20.197000Z",
"spacegroup": 1
},
{
"id": "mp-1219630",
"created_at": "2022-09-04T14:43:57.145530Z",
"structure_string": "Re12 Se14 Br8\n1.0\n11.141355 -4.993194 0.000000\n11.141355 4.993194 0.000000\n8.903567 0.000000 8.353938\nRe Se Br\n12 14 8\ndirect\n0.520040 0.388561 0.693429 Re\n0.388561 0.693429 0.520040 Re\n0.693429 0.520040 0.388561 Re\n0.193429 0.888561 0.020040 Re\n0.888561 0.020040 0.193429 Re\n0.020040 0.193429 0.888561 Re\n0.481092 0.613011 0.306557 Re\n0.613011 0.306557 0.481092 Re\n0.306557 0.481092 0.613011 Re\n0.806557 0.113011 0.981092 Re\n0.113011 0.981092 0.806557 Re\n0.981092 0.806557 0.113011 Re\n0.811295 0.223976 0.557680 Se\n0.223976 0.557680 0.811295 Se\n0.557680 0.811295 0.223976 Se\n0.057680 0.723976 0.311295 Se\n0.723976 0.311295 0.057680 Se\n0.311295 0.057680 0.723976 Se\n0.188477 0.776979 0.441557 Se\n0.776979 0.441557 0.188477 Se\n0.441557 0.188477 0.776979 Se\n0.941557 0.276979 0.688477 Se\n0.276979 0.688477 0.941557 Se\n0.688477 0.941557 0.276979 Se\n0.596966 0.596966 0.596966 Se\n0.096966 0.096966 0.096966 Se\n0.974083 0.527414 0.248798 Br\n0.527414 0.248798 0.974083 Br\n0.248798 0.974083 0.527414 Br\n0.748798 0.027414 0.474083 Br\n0.027414 0.474083 0.748798 Br\n0.474083 0.748798 0.027414 Br\n0.400047 0.400047 0.400047 Br\n0.900047 0.900047 0.900047 Br\n",
"nsites": 34,
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"elements": [
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],
"chemical_system": "Br-Re-Se",
"density": 7.108899380510125,
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"volume": 929.4749632005116,
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"formula_full": "Re12 Se14 Br8",
"formula_reduced": "Re6Se7Br4",
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"updated_at": "2021-11-28T01:36:21.314000Z",
"spacegroup": 161
},
{
"id": "mp-1232246",
"created_at": "2022-09-04T14:43:57.156029Z",
"structure_string": "Ce4 Mg2 S8\n1.0\n0.000000 5.739280 5.739280\n5.739280 0.000000 5.739280\n5.739280 5.739280 0.000000\nCe Mg S\n4 2 8\ndirect\n0.625000 0.125000 0.625000 Ce\n0.625000 0.625000 0.125000 Ce\n0.125000 0.625000 0.625000 Ce\n0.625000 0.625000 0.625000 Ce\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.376803 0.376803 0.376803 S\n0.869590 0.376803 0.376803 S\n0.376803 0.869590 0.376803 S\n0.376803 0.376803 0.869590 S\n0.873197 0.873197 0.380410 S\n0.873197 0.380410 0.873197 S\n0.380410 0.873197 0.873197 S\n0.873197 0.873197 0.873197 S\n",
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"Mg",
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],
"chemical_system": "Ce-Mg-S",
"density": 3.801553441902465,
"density_atomic": 0.03702762024505123,
"volume": 378.0961322209495,
"volume_molar": 16.26391520747235,
"formula_full": "Ce4 Mg2 S8",
"formula_reduced": "Ce2MgS4",
"formula_anonymous": "AB2C4",
"energy": -87.27607063,
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"updated_at": "2021-11-28T01:36:13.021000Z",
"spacegroup": 227
}
]
}