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{
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{
"id": "mp-738618",
"created_at": "2022-09-04T14:41:24.722577Z",
"structure_string": "Nd2 H64 C16 N8 Cl14\n1.0\n8.845825 0.000000 0.000000\n0.000000 10.572039 0.000000\n0.000000 0.000000 13.620250\nNd H C N Cl\n2 64 16 8 14\ndirect\n0.070116 0.500000 0.500000 Nd\n0.929884 0.000000 0.000000 Nd\n0.035223 0.895668 0.755755 H\n0.035223 0.104332 0.244245 H\n0.964777 0.604332 0.255755 H\n0.964777 0.395668 0.744245 H\n0.017806 0.775392 0.677501 H\n0.017806 0.224608 0.322499 H\n0.982194 0.724608 0.177501 H\n0.982194 0.275392 0.822499 H\n0.376653 0.678356 0.433376 H\n0.376653 0.321644 0.566624 H\n0.623347 0.821644 0.933376 H\n0.623347 0.178356 0.066624 H\n0.457640 0.822742 0.442332 H\n0.457640 0.177258 0.557668 H\n0.542360 0.677258 0.942332 H\n0.542360 0.322742 0.057668 H\n0.168231 0.882765 0.555867 H\n0.168231 0.117235 0.444133 H\n0.831769 0.617235 0.055867 H\n0.831769 0.382765 0.944133 H\n0.266799 0.866732 0.669489 H\n0.266799 0.133268 0.330511 H\n0.733201 0.633268 0.169489 H\n0.733201 0.366732 0.830511 H\n0.182396 0.015364 0.637690 H\n0.182396 0.984636 0.362310 H\n0.817604 0.484636 0.137690 H\n0.817604 0.515364 0.862310 H\n0.901681 0.034743 0.640550 H\n0.901681 0.965257 0.359450 H\n0.098319 0.465257 0.140550 H\n0.098319 0.534743 0.859450 H\n0.791985 0.904434 0.684058 H\n0.791985 0.095566 0.315942 H\n0.208015 0.595566 0.184058 H\n0.208015 0.404434 0.815942 H\n0.874027 0.898527 0.564256 H\n0.874027 0.101473 0.435744 H\n0.125973 0.601473 0.064256 H\n0.125973 0.398527 0.935744 H\n0.538337 0.814172 0.273531 H\n0.538337 0.185828 0.726469 H\n0.461663 0.685828 0.773531 H\n0.461663 0.314172 0.226469 H\n0.338781 0.792731 0.284384 H\n0.338781 0.207269 0.715616 H\n0.661219 0.707269 0.784384 H\n0.661219 0.292731 0.215616 H\n0.458107 0.658710 0.263648 H\n0.458107 0.341290 0.736352 H\n0.541893 0.841290 0.763648 H\n0.541893 0.158710 0.236352 H\n0.616948 0.578136 0.408179 H\n0.616948 0.421864 0.591821 H\n0.383052 0.921864 0.908179 H\n0.383052 0.078136 0.091821 H\n0.613685 0.668665 0.518998 H\n0.613685 0.331335 0.481002 H\n0.386315 0.831335 0.018998 H\n0.386315 0.168665 0.981002 H\n0.704527 0.730907 0.412345 H\n0.704527 0.269093 0.587655 H\n0.295473 0.769093 0.912345 H\n0.295473 0.230907 0.087655 H\n0.171802 0.913023 0.632499 C\n0.171802 0.086977 0.367501 C\n0.828198 0.586977 0.132499 C\n0.828198 0.413023 0.867501 C\n0.889460 0.932118 0.639436 C\n0.889460 0.067882 0.360564 C\n0.110540 0.567882 0.139436 C\n0.110540 0.432118 0.860564 C\n0.449535 0.750705 0.299864 C\n0.449535 0.249295 0.700136 C\n0.550465 0.749295 0.799864 C\n0.550465 0.250705 0.200136 C\n0.610122 0.673472 0.438666 C\n0.610122 0.326528 0.561334 C\n0.389878 0.826528 0.938666 C\n0.389878 0.173472 0.061334 C\n0.028746 0.873023 0.681577 N\n0.028746 0.126977 0.318423 N\n0.971254 0.626977 0.181577 N\n0.971254 0.373023 0.818423 N\n0.465019 0.732982 0.407869 N\n0.465019 0.267018 0.592131 N\n0.534981 0.767018 0.907869 N\n0.534981 0.232982 0.092131 N\n0.060880 0.731905 0.405891 Cl\n0.060880 0.268095 0.594109 Cl\n0.939119 0.768095 0.905891 Cl\n0.939119 0.231905 0.094109 Cl\n0.872084 0.587577 0.642678 Cl\n0.872084 0.412423 0.357322 Cl\n0.127916 0.912423 0.142678 Cl\n0.127916 0.087577 0.857322 Cl\n0.302358 0.578647 0.619996 Cl\n0.302358 0.421353 0.380004 Cl\n0.697642 0.921353 0.119996 Cl\n0.697642 0.078647 0.880004 Cl\n0.515209 0.000000 0.500000 Cl\n0.484791 0.500000 0.000000 Cl\n",
"nsites": 104,
"nelements": 5,
"elements": [
"Nd",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Nd",
"density": 1.503857601123044,
"density_atomic": 0.08164905456147782,
"volume": 1273.7440814050453,
"volume_molar": 7.375640529267387,
"formula_full": "Nd2 H64 C16 N8 Cl14",
"formula_reduced": "NdH32C8N4Cl7",
"formula_anonymous": "AB4C7D8E32",
"energy": -528.50728802,
"energy_per_atom": -5.081800846346154,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -517.02328802,
"band_gap": 4.7293,
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"updated_at": "2021-11-28T01:35:18.139000Z",
"spacegroup": 18
},
{
"id": "mp-1018662",
"created_at": "2022-09-04T14:41:31.210856Z",
"structure_string": "Ce2 Sb2 Pd2\n1.0\n2.309155 -3.999574 0.000000\n2.309155 3.999574 0.000000\n0.000000 0.000000 7.938064\nCe Sb Pd\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n0.333333 0.666667 0.250000 Pd\n0.666667 0.333333 0.750000 Pd\n",
"nsites": 6,
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"elements": [
"Ce",
"Sb",
"Pd"
],
"chemical_system": "Ce-Pd-Sb",
"density": 8.341894278052017,
"density_atomic": 0.04092039682605431,
"volume": 146.62614405977013,
"volume_molar": 14.716721310399558,
"formula_full": "Ce2 Sb2 Pd2",
"formula_reduced": "CeSbPd",
"formula_anonymous": "ABC",
"energy": -36.45902583,
"energy_per_atom": -6.076504305,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:22.838000Z",
"spacegroup": 194
},
{
"id": "mp-771164",
"created_at": "2022-09-04T14:41:24.549364Z",
"structure_string": "Na4 Mn2 B2 As2 O14\n1.0\n6.582869 0.000000 0.000000\n0.000000 5.467183 0.000000\n0.000000 0.490377 9.219441\nNa Mn B As O\n4 2 2 2 14\ndirect\n0.495331 0.764175 0.788335 Na\n0.004669 0.764175 0.788335 Na\n0.504669 0.235825 0.211665 Na\n0.995331 0.235825 0.211665 Na\n0.250000 0.216237 0.663198 Mn\n0.750000 0.783763 0.336802 Mn\n0.250000 0.272678 0.920989 B\n0.750000 0.727322 0.079011 B\n0.750000 0.281166 0.566755 As\n0.250000 0.718834 0.433245 As\n0.750000 0.694504 0.938696 O\n0.250000 0.047886 0.853272 O\n0.250000 0.458484 0.807355 O\n0.952041 0.197096 0.677501 O\n0.547959 0.197096 0.677501 O\n0.250000 0.870258 0.590790 O\n0.750000 0.595301 0.528488 O\n0.250000 0.404699 0.471512 O\n0.750000 0.129742 0.409210 O\n0.452041 0.802904 0.322499 O\n0.047959 0.802904 0.322499 O\n0.750000 0.541516 0.192645 O\n0.750000 0.952114 0.146728 O\n0.250000 0.305496 0.061304 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"Mn",
"B",
"As",
"O"
],
"chemical_system": "As-B-Mn-Na-O",
"density": 2.9891820001645164,
"density_atomic": 0.07233155947608452,
"volume": 331.80537200964517,
"volume_molar": 8.32574439652603,
"formula_full": "Na4 Mn2 B2 As2 O14",
"formula_reduced": "Na2MnBAsO7",
"formula_anonymous": "ABCD2E7",
"energy": -165.56940805000002,
"energy_per_atom": -6.8987253354166675,
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"updated_at": "2021-11-28T01:35:23.422000Z",
"spacegroup": 11
},
{
"id": "mp-1193786",
"created_at": "2022-09-04T14:41:24.552579Z",
"structure_string": "Eu11 Zn6 Sb12\n1.0\n2.398565 15.778739 0.000000\n-2.398565 15.778739 0.000000\n0.000000 4.094759 11.438827\nEu Zn Sb\n11 6 12\ndirect\n0.018302 0.018302 0.323364 Eu\n0.981698 0.981698 0.676636 Eu\n0.114452 0.114452 0.489642 Eu\n0.885548 0.885548 0.510358 Eu\n0.126269 0.126269 0.980447 Eu\n0.873731 0.873731 0.019553 Eu\n0.200484 0.200484 0.653440 Eu\n0.799516 0.799516 0.346560 Eu\n0.280979 0.280979 0.860676 Eu\n0.719021 0.719021 0.139324 Eu\n0.000000 0.000000 0.000000 Eu\n0.217479 0.217479 0.328140 Zn\n0.782521 0.782521 0.671860 Zn\n0.401345 0.401345 0.743240 Zn\n0.598655 0.598655 0.256760 Zn\n0.545008 0.545008 0.755675 Zn\n0.454992 0.454992 0.244325 Zn\n0.087093 0.087093 0.765080 Sb\n0.912907 0.912907 0.234920 Sb\n0.146920 0.146920 0.216261 Sb\n0.853080 0.853080 0.783739 Sb\n0.307802 0.307802 0.540018 Sb\n0.692198 0.692198 0.459982 Sb\n0.453275 0.453275 0.883222 Sb\n0.546725 0.546725 0.116778 Sb\n0.454435 0.454435 0.502337 Sb\n0.545565 0.545565 0.497663 Sb\n0.705306 0.705306 0.859965 Sb\n0.294694 0.294694 0.140035 Sb\n",
"nsites": 29,
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"elements": [
"Eu",
"Zn",
"Sb"
],
"chemical_system": "Eu-Sb-Zn",
"density": 6.760749994923285,
"density_atomic": 0.03349366913311471,
"volume": 865.8352682933778,
"volume_molar": 17.979937450465815,
"formula_full": "Eu11 Zn6 Sb12",
"formula_reduced": "Eu11(ZnSb2)6",
"formula_anonymous": "A6B11C12",
"energy": -193.98170669,
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"updated_at": "2021-11-28T01:35:20.693000Z",
"spacegroup": 12
},
{
"id": "mp-27049",
"created_at": "2022-09-04T14:41:24.554363Z",
"structure_string": "Li5 Ni9 P16 O56\n1.0\n9.814806 -0.094897 4.435531\n-3.939055 8.786182 0.903403\n-0.120842 -0.198974 12.605041\nLi O P Ni\n5 56 16 9\ndirect\n1.001611 0.437949 0.599625 Li\n0.276311 0.615248 0.192896 Li\n0.968105 0.967562 0.007092 Li\n0.485299 0.050753 0.906265 Li\n0.698618 0.379061 0.831240 Li\n0.518244 0.721406 0.793177 O\n0.884741 0.310914 0.965936 O\n0.875811 0.298016 0.770998 O\n0.986598 0.326384 0.474412 O\n0.978847 0.781820 0.705433 O\n0.889169 0.836688 0.557913 O\n0.723942 0.491537 0.973821 O\n0.879655 0.048885 0.157560 O\n0.741592 0.580502 0.714133 O\n0.070881 0.907586 0.101671 O\n0.103441 0.676194 0.037145 O\n0.141987 0.722502 0.206527 O\n0.008859 0.648550 0.549188 O\n0.017735 0.218360 0.301482 O\n0.167981 0.232171 0.037267 O\n0.274842 0.519361 0.026750 O\n0.114960 0.957351 0.838364 O\n0.252455 0.416634 0.297591 O\n0.120473 0.149296 0.433849 O\n0.161248 0.572850 0.644982 O\n0.408665 0.749082 0.245859 O\n0.247119 0.086542 0.197101 O\n0.392783 0.358830 0.069000 O\n0.371980 0.817205 0.437234 O\n0.295586 0.885024 0.669321 O\n0.083476 0.113130 0.648797 O\n0.117439 0.341982 0.784479 O\n0.202922 0.599213 0.828177 O\n0.439149 0.589852 0.397389 O\n0.331661 0.291147 0.475428 O\n0.336013 0.923125 0.847325 O\n0.236137 0.002490 0.498985 O\n0.595711 0.595489 0.145960 O\n0.518554 0.176493 0.023862 O\n0.480607 0.270178 0.204561 O\n0.629316 0.850953 0.291232 O\n0.378488 0.533319 0.656915 O\n0.622195 0.451624 0.350349 O\n0.371513 0.149029 0.707276 O\n0.486621 0.848746 0.952555 O\n0.907850 0.088147 0.892560 O\n0.650395 0.083359 0.165517 O\n0.407676 0.404800 0.862628 O\n0.667502 0.701843 0.526516 O\n0.765034 0.988573 0.509214 O\n0.571041 0.407290 0.609490 O\n0.796576 0.400406 0.169342 O\n0.878217 0.650448 0.224882 O\n0.911946 0.887381 0.348314 O\n0.701409 0.108453 0.338601 O\n0.626256 0.178482 0.562272 O\n0.596970 0.653588 0.945603 O\n0.756249 0.908564 0.788961 O\n0.583030 0.233040 0.764780 O\n0.847974 0.412739 0.348040 O\n0.829330 0.778691 0.966805 O\n0.937751 0.255387 0.851828 P\n0.897696 0.703275 0.633806 P\n0.722601 0.033648 0.234668 P\n0.804405 0.854383 0.479847 P\n0.547820 0.244015 0.659856 P\n0.598165 0.793948 0.867799 P\n0.782301 0.467764 0.275702 P\n0.305280 0.380900 0.995233 P\n0.692517 0.628014 0.011413 P\n0.053988 0.747446 0.143383 P\n0.099350 0.287676 0.375407 P\n0.272539 0.968977 0.767998 P\n0.219270 0.522365 0.726811 P\n0.455283 0.747836 0.344748 P\n0.402325 0.209733 0.126142 P\n0.196649 0.137641 0.520001 P\n0.051332 0.066912 0.197667 Ni\n0.188721 0.789577 0.581581 Ni\n0.450816 0.428786 0.299549 Ni\n0.308378 0.707254 0.912730 Ni\n0.506082 0.499100 0.501789 Ni\n0.688440 0.293979 0.084847 Ni\n0.549062 0.563910 0.705243 Ni\n0.812085 0.202219 0.424886 Ni\n0.944787 0.936352 0.797804 Ni\n",
"nsites": 86,
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"elements": [
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"O",
"P",
"Ni"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.97142580626921,
"density_atomic": 0.07873726130348682,
"volume": 1092.2401741726767,
"volume_molar": 7.64840008441253,
"formula_full": "Li5 Ni9 P16 O56",
"formula_reduced": "Li5Ni9(P2O7)8",
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"energy": -613.10466755,
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"updated_at": "2021-11-28T01:35:20.564000Z",
"spacegroup": 1
},
{
"id": "mp-1041181",
"created_at": "2022-09-04T14:41:24.560585Z",
"structure_string": "Mg2 Sn6 P6 O26\n1.0\n6.821338 0.000000 0.000000\n0.000000 7.866943 0.000000\n0.000000 1.384168 10.398245\nMg Sn P O\n2 6 6 26\ndirect\n0.750000 0.435539 0.225264 Mg\n0.250000 0.564461 0.774736 Mg\n0.250000 0.683948 0.256657 Sn\n0.750000 0.316052 0.743343 Sn\n0.250000 0.196999 0.392634 Sn\n0.500000 0.000000 0.000000 Sn\n0.750000 0.803001 0.607366 Sn\n0.000000 0.000000 0.000000 Sn\n0.250000 0.695465 0.523013 P\n0.750000 0.304535 0.476987 P\n0.250000 0.210185 0.730428 P\n0.750000 0.789815 0.269572 P\n0.750000 0.648991 0.927340 P\n0.250000 0.351009 0.072660 P\n0.750000 0.553775 0.802232 O\n0.574732 0.310648 0.382671 O\n0.250000 0.126676 0.607842 O\n0.562614 0.763727 0.912577 O\n0.750000 0.460452 0.557991 O\n0.750000 0.124424 0.893626 O\n0.250000 0.539548 0.442009 O\n0.062614 0.236273 0.087423 O\n0.250000 0.848703 0.410579 O\n0.750000 0.151297 0.589421 O\n0.071356 0.333402 0.741052 O\n0.250000 0.875576 0.106374 O\n0.571356 0.666598 0.258948 O\n0.750000 0.516440 0.045029 O\n0.750000 0.873324 0.392158 O\n0.437386 0.236273 0.087423 O\n0.925268 0.310648 0.382671 O\n0.425268 0.689352 0.617329 O\n0.428644 0.333402 0.741052 O\n0.250000 0.446225 0.197768 O\n0.750000 0.931824 0.147309 O\n0.250000 0.068176 0.852691 O\n0.928644 0.666598 0.258948 O\n0.937386 0.763727 0.912577 O\n0.074732 0.689352 0.617329 O\n0.250000 0.483560 0.954971 O\n",
"nsites": 40,
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"elements": [
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],
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"formula_full": "Mg2 Sn6 P6 O26",
"formula_reduced": "MgSn3P3O13",
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"energy": -284.87489555,
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"updated_at": "2021-11-28T01:35:14.563000Z",
"spacegroup": 11
},
{
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