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{
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{
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{
"id": "mp-1223594",
"created_at": "2022-09-04T14:47:24.760378Z",
"structure_string": "K2 Ca4 Nb6 O20\n1.0\n1.975811 -14.968251 0.000000\n1.975811 14.968251 0.000000\n0.000000 0.000000 7.872098\nK Ca Nb O\n2 4 6 20\ndirect\n0.743118 0.256882 0.750119 K\n0.256882 0.743118 0.250119 K\n0.428200 0.571800 0.260531 Ca\n0.571800 0.428200 0.760531 Ca\n0.423708 0.576292 0.754162 Ca\n0.576292 0.423708 0.254162 Ca\n0.001913 0.998087 0.497225 Nb\n0.998087 0.001913 0.997225 Nb\n0.858261 0.141739 0.497782 Nb\n0.143553 0.856447 0.505434 Nb\n0.856447 0.143553 0.005434 Nb\n0.141739 0.858261 0.997782 Nb\n0.799003 0.200997 0.459522 O\n0.203028 0.796972 0.540445 O\n0.796972 0.203028 0.040445 O\n0.200997 0.799003 0.959522 O\n0.937642 0.062358 0.554028 O\n0.065451 0.934549 0.430094 O\n0.934549 0.065451 0.930094 O\n0.062358 0.937642 0.054028 O\n0.881753 0.118247 0.250271 O\n0.118247 0.881753 0.750271 O\n0.374144 0.625856 0.495189 O\n0.627916 0.372084 0.506170 O\n0.372084 0.627916 0.006170 O\n0.625856 0.374144 0.995189 O\n0.858756 0.141244 0.749841 O\n0.141244 0.858756 0.249841 O\n0.981552 0.018448 0.232918 O\n0.018448 0.981552 0.732918 O\n0.499635 0.500365 0.461267 O\n0.500365 0.499635 0.961267 O\n",
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{
"id": "mp-626496",
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"structure_string": "Al8 H24 O24\n1.0\n5.024261 0.000000 0.000000\n-0.010032 8.860707 0.000000\n-0.008704 -0.166899 9.708147\nAl H O\n8 24 24\ndirect\n0.980297 0.671485 0.497711 Al\n0.533455 0.161455 0.999470 Al\n0.039964 0.339224 0.501099 Al\n0.474254 0.828824 0.000086 Al\n0.487789 0.842801 0.496673 Al\n0.026854 0.333545 0.997102 Al\n0.536347 0.169473 0.501126 Al\n0.977849 0.659108 0.999503 Al\n0.374707 0.592588 0.374168 H\n0.134442 0.082860 0.877815 H\n0.614127 0.403205 0.629767 H\n0.900204 0.892434 0.129918 H\n0.841032 0.191011 0.297240 H\n0.671037 0.680781 0.795979 H\n0.054422 0.921449 0.604401 H\n0.461729 0.412300 0.103093 H\n0.176670 0.027602 0.392851 H\n0.339109 0.517151 0.891940 H\n0.611542 0.999732 0.703020 H\n0.906750 0.494642 0.202656 H\n0.691576 0.462521 0.381657 H\n0.819604 0.951072 0.881548 H\n0.129375 0.515731 0.702603 H\n0.389449 0.007259 0.204880 H\n0.781724 0.795144 0.293877 H\n0.725808 0.295799 0.794164 H\n0.227610 0.205003 0.707418 H\n0.283675 0.704048 0.205177 H\n0.341903 0.314738 0.293110 H\n0.169264 0.809102 0.791882 H\n0.516510 0.605294 0.606425 H\n0.999437 0.099641 0.112333 H\n0.293652 0.691934 0.385280 O\n0.219269 0.181390 0.887596 O\n0.726773 0.315474 0.615665 O\n0.788198 0.804617 0.114076 O\n0.855029 0.183719 0.398575 O\n0.657549 0.671578 0.897166 O\n0.161244 0.828512 0.602913 O\n0.353292 0.319821 0.104268 O\n0.370292 0.010891 0.388198 O\n0.145166 0.500752 0.887115 O\n0.646190 0.999216 0.602931 O\n0.869785 0.490331 0.102754 O\n0.878344 0.494435 0.390422 O\n0.633799 0.984208 0.890781 O\n0.158691 0.518466 0.601361 O\n0.358463 0.007635 0.103500 O\n0.798025 0.813513 0.394260 O\n0.715553 0.303420 0.895749 O\n0.225658 0.201412 0.605440 O\n0.289750 0.690887 0.103821 O\n0.361208 0.331789 0.394024 O\n0.151363 0.821707 0.893194 O\n0.655510 0.684110 0.608006 O\n0.859031 0.177232 0.109608 O\n",
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{
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"structure_string": "Na4 Yb2 Cd2 Sb4\n1.0\n4.714196 0.000000 0.000000\n0.000000 7.861026 0.000000\n0.000000 0.000000 9.186464\nNa Yb Cd Sb\n4 2 2 4\ndirect\n0.500000 0.449413 0.579822 Na\n0.500000 0.949413 0.420178 Na\n0.000000 0.131601 0.668699 Na\n0.000000 0.631601 0.331301 Na\n0.000000 0.500314 0.944535 Yb\n0.000000 0.000314 0.055465 Yb\n0.500000 0.839799 0.814792 Cd\n0.500000 0.339799 0.185208 Cd\n0.500000 0.216097 0.880037 Sb\n0.500000 0.716097 0.119963 Sb\n0.000000 0.230306 0.341824 Sb\n0.000000 0.730306 0.658176 Sb\n",
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{
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"structure_string": "Ho4 Mn4 O12\n1.0\n5.312082 0.000000 0.000000\n0.000000 5.856810 0.000000\n0.000000 0.000000 7.477837\nHo Mn O\n4 4 12\ndirect\n0.019304 0.917124 0.750000 Ho\n0.519304 0.582876 0.250000 Ho\n0.480696 0.417124 0.750000 Ho\n0.980696 0.082876 0.250000 Ho\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.699930 0.326202 0.442278 O\n0.199930 0.173798 0.557722 O\n0.800070 0.826202 0.057722 O\n0.300070 0.673798 0.942278 O\n0.300070 0.673798 0.557722 O\n0.800070 0.826202 0.442278 O\n0.199930 0.173798 0.942278 O\n0.699930 0.326202 0.057722 O\n0.121609 0.456120 0.250000 O\n0.621609 0.043880 0.750000 O\n0.378391 0.956120 0.250000 O\n0.878391 0.543880 0.750000 O\n",
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{
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"structure_string": "K3 Li2 Ta6 P3 O24\n1.0\n5.257386 -6.650227 0.000000\n5.257386 6.650227 0.000000\n-3.154690 0.000000 7.868517\nK Li Ta P O\n3 2 6 3 24\ndirect\n0.085477 0.699286 0.396233 K\n0.699286 0.396233 0.085477 K\n0.396233 0.085477 0.699286 K\n0.638287 0.638287 0.638287 Li\n0.362235 0.362235 0.362235 Li\n0.843029 0.975212 0.652919 Ta\n0.652919 0.843029 0.975212 Ta\n0.156780 0.346612 0.024204 Ta\n0.975212 0.652919 0.843029 Ta\n0.024204 0.156780 0.346612 Ta\n0.346612 0.024204 0.156780 Ta\n0.500235 0.718607 0.283147 P\n0.283147 0.500235 0.718607 P\n0.718607 0.283147 0.500235 P\n0.500376 0.975790 0.025544 O\n0.845412 0.000461 0.154462 O\n0.416738 0.863985 0.297895 O\n0.684488 0.929376 0.791097 O\n0.154462 0.845412 0.000461 O\n0.581208 0.702234 0.136011 O\n0.637757 0.752706 0.453668 O\n0.362046 0.547471 0.249751 O\n0.929376 0.791097 0.684488 O\n0.136011 0.581208 0.702234 O\n0.453668 0.637757 0.752706 O\n0.791097 0.684488 0.929376 O\n0.025544 0.500376 0.975790 O\n0.070684 0.316738 0.209460 O\n0.249751 0.362046 0.547471 O\n0.297895 0.416738 0.863985 O\n0.316738 0.209460 0.070684 O\n0.752706 0.453668 0.637757 O\n0.547471 0.249751 0.362046 O\n0.863985 0.297895 0.416738 O\n0.209460 0.070684 0.316738 O\n0.702234 0.136011 0.581208 O\n0.000461 0.154462 0.845412 O\n0.975790 0.025544 0.500376 O\n",
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{
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"structure_string": "Na10 Li2 Co4 P4 C4 O28\n1.0\n0.233702 5.197093 6.743084\n-0.200244 -5.185955 6.732462\n8.838668 0.022768 0.021802\nNa Li Co P C O\n10 2 4 4 4 28\ndirect\n0.488120 0.263321 0.914753 Na\n0.987902 0.763566 0.914689 Na\n0.134362 0.874342 0.266042 Na\n0.634357 0.374606 0.266436 Na\n0.375264 0.117091 0.263925 Na\n0.874838 0.617063 0.264208 Na\n0.864039 0.127484 0.728765 Na\n0.363648 0.628323 0.728413 Na\n0.621392 0.884058 0.731041 Na\n0.121957 0.384572 0.731099 Na\n0.512895 0.738426 0.106395 Li\n0.012796 0.236964 0.106041 Li\n0.763196 0.986504 0.343552 Co\n0.262768 0.486333 0.343830 Co\n0.737137 0.518881 0.648061 Co\n0.236608 0.020517 0.645820 Co\n0.484841 0.764551 0.410182 P\n0.984343 0.265045 0.410352 P\n0.513126 0.237194 0.582828 P\n0.012933 0.737405 0.582612 P\n0.731017 0.018726 0.059045 C\n0.231387 0.518309 0.058988 C\n0.272208 0.977653 0.948937 C\n0.772228 0.477844 0.949906 C\n0.320977 0.930341 0.081808 O\n0.820798 0.429812 0.082594 O\n0.844506 0.905451 0.116248 O\n0.344079 0.404316 0.116174 O\n0.631987 0.119353 0.154104 O\n0.132648 0.619306 0.154021 O\n0.444840 0.303518 0.430412 O\n0.945114 0.803056 0.429906 O\n0.335484 0.912526 0.444111 O\n0.835962 0.413922 0.443173 O\n0.661518 0.086662 0.550977 O\n0.162048 0.587336 0.551153 O\n0.553582 0.696938 0.562519 O\n0.051776 0.197710 0.563412 O\n0.348334 0.895997 0.828748 O\n0.848285 0.396260 0.829611 O\n0.150447 0.102704 0.931560 O\n0.651135 0.603535 0.932499 O\n0.716707 0.031282 0.914831 O\n0.217367 0.531372 0.914751 O\n0.431745 0.635383 0.309295 O\n0.931495 0.135515 0.309614 O\n0.613419 0.819176 0.308680 O\n0.114132 0.318150 0.309067 O\n0.382066 0.183035 0.682706 O\n0.882517 0.681903 0.682169 O\n0.567899 0.367733 0.680159 O\n0.065771 0.868924 0.679778 O\n",
"nsites": 52,
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"elements": [
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"P",
"C",
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],
"chemical_system": "C-Co-Li-Na-O-P",
"density": 2.952838937560409,
"density_atomic": 0.08410562280052943,
"volume": 618.2701972652495,
"volume_molar": 7.1602118377775,
"formula_full": "Na10 Li2 Co4 P4 C4 O28",
"formula_reduced": "Na5LiCo2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -358.99870324,
"energy_per_atom": -6.903821216153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.21070324,
"band_gap": 2.4032,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9082207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.369000Z",
"spacegroup": 6
},
{
"id": "mp-1087471",
"created_at": "2022-09-04T14:47:24.783325Z",
"structure_string": "Fe1 Cu2 Ge1 Se4\n1.0\n-2.822151 2.822151 5.577264\n2.822151 -2.822151 5.577264\n2.822151 2.822151 -5.577264\nFe Cu Ge Se\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Ge\n0.373752 0.882875 0.000000 Se\n0.882875 0.373752 0.000000 Se\n0.626248 0.626248 0.509123 Se\n0.117125 0.117125 0.490877 Se\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Fe",
"Cu",
"Ge",
"Se"
],
"chemical_system": "Cu-Fe-Ge-Se",
"density": 5.34023742944074,
"density_atomic": 0.0450244378491034,
"volume": 177.68128559009446,
"volume_molar": 13.375271403016356,
"formula_full": "Fe1 Cu2 Ge1 Se4",
"formula_reduced": "FeCu2GeSe4",
"formula_anonymous": "ABC2D4",
"energy": -38.94601716,
"energy_per_atom": -4.868252145,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -37.05801716,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:11.010000Z",
"spacegroup": 121
},
{
"id": "mp-540415",
"created_at": "2022-09-04T14:47:25.164173Z",
"structure_string": "Li4 Mn4 P8 O28\n1.0\n5.183073 0.000000 0.000000\n0.000000 8.446986 0.000000\n0.000000 6.282737 11.907237\nLi Mn P O\n4 4 8 28\ndirect\n0.260159 0.558235 0.299218 Li\n0.760159 0.441765 0.200782 Li\n0.739841 0.441765 0.700782 Li\n0.239841 0.558235 0.799218 Li\n0.261099 0.731478 0.529233 Mn\n0.738901 0.268522 0.470767 Mn\n0.761099 0.268522 0.970767 Mn\n0.238901 0.731478 0.029233 Mn\n0.763015 0.828723 0.147052 P\n0.263015 0.171277 0.352948 P\n0.713448 0.687431 0.885725 P\n0.786552 0.687431 0.385725 P\n0.236985 0.171277 0.852948 P\n0.213448 0.312569 0.614275 P\n0.286552 0.312569 0.114275 P\n0.736985 0.828723 0.647052 P\n0.775148 0.847010 0.761371 O\n0.793863 0.521420 0.871690 O\n0.293863 0.478580 0.628310 O\n0.422013 0.683610 0.908211 O\n0.231140 0.983950 0.448064 O\n0.622088 0.717901 0.466555 O\n0.054667 0.299319 0.354534 O\n0.206137 0.478580 0.128310 O\n0.377912 0.282099 0.533445 O\n0.275148 0.152990 0.738629 O\n0.731140 0.016050 0.051936 O\n0.224852 0.152990 0.238629 O\n0.967006 0.254175 0.840999 O\n0.922013 0.316390 0.591789 O\n0.122088 0.282099 0.033445 O\n0.706137 0.521420 0.371690 O\n0.877912 0.717901 0.966555 O\n0.724852 0.847010 0.261371 O\n0.445333 0.299319 0.854534 O\n0.032994 0.745825 0.159001 O\n0.554667 0.700681 0.145466 O\n0.532994 0.254175 0.340999 O\n0.577987 0.316390 0.091789 O\n0.945333 0.700681 0.645466 O\n0.467006 0.745825 0.659001 O\n0.077987 0.683610 0.408211 O\n0.268860 0.983950 0.948064 O\n0.768860 0.016050 0.551936 O\n",
"nsites": 44,
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"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.0046506833484714,
"density_atomic": 0.08440196905836572,
"volume": 521.3148519031953,
"volume_molar": 7.135071405544537,
"formula_full": "Li4 Mn4 P8 O28",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -337.85109815000004,
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"updated_at": "2021-11-28T01:38:04.117000Z",
"spacegroup": 14
}
]
}