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{
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{
"id": "mp-1224123",
"created_at": "2022-09-04T14:43:53.580792Z",
"structure_string": "Ho1 Al1 Ni4\n1.0\n2.509643 -4.346828 0.000000\n2.509643 4.346828 0.000000\n0.000000 0.000000 3.852045\nHo Al Ni\n1 1 4\ndirect\n0.666667 0.333333 0.000000 Ho\n0.000000 0.000000 0.000000 Al\n0.333333 0.666667 0.000000 Ni\n0.168417 0.336834 0.500000 Ni\n0.663166 0.831583 0.500000 Ni\n0.168417 0.831583 0.500000 Ni\n",
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{
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"spacegroup": 18
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{
"id": "mp-1201283",
"created_at": "2022-09-04T14:43:53.593388Z",
"structure_string": "Re4 C4 N4 Cl12 O8\n1.0\n4.226328 8.330987 0.000000\n-4.226328 8.330987 0.000000\n0.000000 7.154202 15.707142\nRe C N Cl O\n4 4 4 12 8\ndirect\n0.429382 0.479737 0.716067 Re\n0.520263 0.570618 0.783933 Re\n0.570618 0.520263 0.283933 Re\n0.479737 0.429382 0.216067 Re\n0.225154 0.092898 0.590825 C\n0.907102 0.774846 0.909175 C\n0.774846 0.907102 0.409175 C\n0.092898 0.225154 0.090825 C\n0.628205 0.100664 0.615935 N\n0.899336 0.371795 0.884065 N\n0.371795 0.899336 0.384065 N\n0.100664 0.628205 0.115935 N\n0.616190 0.470176 0.586775 Cl\n0.529824 0.383810 0.913225 Cl\n0.383810 0.529824 0.413225 Cl\n0.470176 0.616190 0.086775 Cl\n0.432174 0.234587 0.805257 Cl\n0.765413 0.567826 0.694743 Cl\n0.567826 0.765413 0.194743 Cl\n0.234587 0.432174 0.305257 Cl\n0.170586 0.715840 0.672310 Cl\n0.284160 0.829414 0.827690 Cl\n0.829414 0.284160 0.327690 Cl\n0.715840 0.170586 0.172310 Cl\n0.180329 0.065599 0.545089 O\n0.934401 0.819671 0.954911 O\n0.819671 0.934401 0.454911 O\n0.065599 0.180329 0.045089 O\n0.879839 0.729525 0.863588 O\n0.270475 0.120161 0.636412 O\n0.120161 0.270475 0.136412 O\n0.729525 0.879839 0.363588 O\n",
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"formula_full": "Re4 C4 N4 Cl12 O8",
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"spacegroup": 15
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{
"id": "mp-556276",
"created_at": "2022-09-04T14:43:53.598909Z",
"structure_string": "Mo8 P8 Pb4 O48\n1.0\n12.580860 0.000000 0.000000\n0.000000 6.434620 0.000000\n0.000000 0.354733 12.065761\nMo P Pb O\n8 8 4 48\ndirect\n0.871180 0.248871 0.904457 Mo\n0.371180 0.751129 0.595543 Mo\n0.384825 0.252681 0.901861 Mo\n0.628820 0.248871 0.404457 Mo\n0.615175 0.747319 0.098139 Mo\n0.128820 0.751129 0.095543 Mo\n0.884825 0.747319 0.598139 Mo\n0.115175 0.252681 0.401861 Mo\n0.436438 0.244178 0.612315 P\n0.375482 0.755804 0.960190 P\n0.063562 0.244178 0.112315 P\n0.936438 0.755822 0.887685 P\n0.624518 0.244196 0.039810 P\n0.124518 0.755804 0.460190 P\n0.875482 0.244196 0.539810 P\n0.563562 0.755822 0.387685 P\n0.622778 0.009778 0.768328 Pb\n0.877222 0.009778 0.268328 Pb\n0.377222 0.990222 0.231672 Pb\n0.122778 0.990222 0.731672 Pb\n0.990437 0.236005 0.830992 O\n0.908210 0.443974 0.601785 O\n0.744935 0.236717 0.024510 O\n0.357163 0.066803 0.586264 O\n0.365035 0.218808 0.044473 O\n0.490437 0.763995 0.669008 O\n0.257547 0.244307 0.846814 O\n0.546348 0.205820 0.561184 O\n0.453652 0.794180 0.438816 O\n0.382789 0.446500 0.568061 O\n0.865035 0.781192 0.455527 O\n0.642837 0.933197 0.413736 O\n0.724959 0.267920 0.299650 O\n0.882789 0.553500 0.931939 O\n0.953652 0.205820 0.061184 O\n0.408210 0.556026 0.898215 O\n0.255065 0.763283 0.975490 O\n0.042086 0.250957 0.239102 O\n0.591790 0.443974 0.101785 O\n0.587295 0.058953 0.117274 O\n0.564023 0.238075 0.928091 O\n0.912705 0.058953 0.617274 O\n0.009563 0.763995 0.169008 O\n0.857163 0.933197 0.913736 O\n0.935977 0.238075 0.428091 O\n0.457914 0.250957 0.739102 O\n0.244935 0.763283 0.475490 O\n0.775041 0.267920 0.799650 O\n0.224959 0.732080 0.200350 O\n0.142837 0.066803 0.086264 O\n0.091790 0.556026 0.398215 O\n0.435977 0.761925 0.071909 O\n0.046348 0.794180 0.938816 O\n0.117211 0.446500 0.068061 O\n0.634965 0.781192 0.955527 O\n0.064023 0.761925 0.571909 O\n0.742453 0.755693 0.153186 O\n0.957914 0.749043 0.760898 O\n0.757547 0.755693 0.653186 O\n0.617211 0.553500 0.431939 O\n0.275041 0.732080 0.700350 O\n0.509563 0.236005 0.330992 O\n0.755065 0.236717 0.524510 O\n0.134965 0.218808 0.544473 O\n0.542086 0.749043 0.260898 O\n0.242453 0.244307 0.346814 O\n0.412705 0.941047 0.882726 O\n0.087295 0.941047 0.382726 O\n",
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{
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"structure_string": "Ce3 N1 F6\n1.0\n-4.024099 0.000000 0.000000\n-0.005810 -5.930577 0.000000\n1.797557 2.923868 6.270204\nCe N F\n3 1 6\ndirect\n0.000068 0.991045 0.974787 Ce\n0.367231 0.290558 0.663931 Ce\n0.658986 0.691914 0.362030 Ce\n0.890799 0.054431 0.672134 N\n0.158902 0.443233 0.373738 F\n0.830206 0.562443 0.659209 F\n0.459568 0.741194 0.913182 F\n0.478169 0.063755 0.310182 F\n0.037816 0.688218 0.153374 F\n0.525553 0.267561 0.019727 F\n",
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{
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"structure_string": "Ga1 Re1 Tc2\n1.0\n-4.686640 5.352483 7.445822\n4.686640 -5.352483 7.445822\n4.686640 5.352483 -7.445822\nGa Re Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Re\n0.000000 0.266549 0.266549 Tc\n0.000000 0.733451 0.733451 Tc\n",
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{
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{
"id": "mp-1188957",
"created_at": "2022-09-04T14:43:53.620005Z",
"structure_string": "Te12 Ir2 Br6\n1.0\n5.592063 -7.778729 0.000000\n5.592063 7.778729 0.000000\n-5.228386 0.000000 8.027688\nTe Ir Br\n12 2 6\ndirect\n0.932086 0.171408 0.183516 Te\n0.183516 0.932086 0.171408 Te\n0.171408 0.183516 0.932086 Te\n0.683516 0.671408 0.432086 Te\n0.432086 0.683516 0.671408 Te\n0.671408 0.432086 0.683516 Te\n0.067914 0.828592 0.816484 Te\n0.816484 0.067914 0.828592 Te\n0.828592 0.816484 0.067914 Te\n0.316484 0.328592 0.567914 Te\n0.567914 0.316484 0.328592 Te\n0.328592 0.567914 0.316484 Te\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n0.988573 0.511427 0.250000 Br\n0.250000 0.988573 0.511427 Br\n0.511427 0.250000 0.988573 Br\n0.750000 0.011427 0.488573 Br\n0.488573 0.750000 0.011427 Br\n0.011427 0.488573 0.750000 Br\n",
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{
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"structure_string": "Ba1 Cu4 As2\n1.0\n8.340618 -2.113882 0.000000\n8.340618 2.113882 0.000000\n7.804867 0.000000 3.621942\nBa Cu As\n1 4 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.443417 0.443417 0.443417 Cu\n0.144431 0.144431 0.144431 Cu\n0.556583 0.556583 0.556583 Cu\n0.855569 0.855569 0.855569 Cu\n0.243644 0.243644 0.243644 As\n0.756356 0.756356 0.756356 As\n",
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{
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"structure_string": "Fe10 O14 F6\n1.0\n4.674560 0.000000 0.000000\n0.129696 4.674943 0.000000\n0.032111 0.006557 15.223246\nFe O F\n10 14 6\ndirect\n0.995979 0.996324 0.999677 Fe\n0.001641 0.994746 0.199958 Fe\n0.967353 0.015547 0.405466 Fe\n0.014991 0.967020 0.594621 Fe\n0.980446 0.987710 0.799932 Fe\n0.470485 0.469674 0.098829 Fe\n0.493501 0.493602 0.499987 Fe\n0.535432 0.518070 0.292999 Fe\n0.514041 0.530965 0.706556 Fe\n0.518492 0.519807 0.901030 Fe\n0.816111 0.822827 0.298825 O\n0.795959 0.795937 0.499839 O\n0.820849 0.809537 0.698422 O\n0.812453 0.817699 0.903579 O\n0.301534 0.687321 0.999580 O\n0.302174 0.689631 0.197674 O\n0.320710 0.677364 0.599996 O\n0.308996 0.704949 0.805020 O\n0.686471 0.301690 0.999479 O\n0.692809 0.294576 0.196163 O\n0.680006 0.324293 0.399702 O\n0.699881 0.314105 0.803402 O\n0.175151 0.171240 0.099021 O\n0.194191 0.193965 0.500297 O\n0.794313 0.788637 0.099284 F\n0.298137 0.710334 0.396289 F\n0.706396 0.294112 0.603566 F\n0.196873 0.210549 0.301572 F\n0.197315 0.201618 0.899535 F\n0.207309 0.196149 0.699697 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.474475495297178,
"density_atomic": 0.090177238291453,
"volume": 332.6781854090491,
"volume_molar": 6.678116201048906,
"formula_full": "Fe10 O14 F6",
"formula_reduced": "Fe5O7F3",
"formula_anonymous": "A3B5C7",
"energy": -217.28462909,
"energy_per_atom": -7.242820969666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.33462909,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.255000Z",
"spacegroup": 1
},
{
"id": "mp-796077",
"created_at": "2022-09-04T14:43:53.620663Z",
"structure_string": "Mn1 O2\n1.0\n2.919733 0.000000 0.000000\n-1.459440 2.528810 0.000000\n-0.061845 -1.650324 4.780986\nMn O\n1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.537569 0.265252 0.201131 O\n0.462431 0.734748 0.798869 O\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Mn",
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],
"chemical_system": "Mn-O",
"density": 4.0895560240825555,
"density_atomic": 0.08498542372261829,
"volume": 35.300171118657026,
"volume_molar": 7.086086644287977,
"formula_full": "Mn1 O2",
"formula_reduced": "MnO2",
"formula_anonymous": "AB2",
"energy": -20.05249956,
"energy_per_atom": -6.684166520000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.01049956,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999912,
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"updated_at": "2021-11-28T01:36:10.035000Z",
"spacegroup": 2
},
{
"id": "mp-1174448",
"created_at": "2022-09-04T14:43:53.624802Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n-5.145592 0.000000 0.000000\n-0.827812 -7.668365 0.000000\n2.503801 3.544596 6.406235\nLi Mn Co O\n8 2 4 14\ndirect\n0.504618 0.429788 0.648021 Li\n0.500771 0.706670 0.064694 Li\n0.503556 0.856725 0.787803 Li\n0.496444 0.143275 0.212197 Li\n0.499229 0.293330 0.935306 Li\n0.495382 0.570212 0.351979 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.003646 0.215619 0.573356 Mn\n0.996354 0.784381 0.426644 Mn\n0.994510 0.076741 0.860076 Co\n0.006916 0.359400 0.276686 Co\n0.993084 0.640600 0.723314 Co\n0.005490 0.923259 0.139924 Co\n0.222145 0.178442 0.396111 O\n0.231767 0.444992 0.797505 O\n0.221531 0.618517 0.530690 O\n0.232004 0.894290 0.956652 O\n0.222353 0.031552 0.661472 O\n0.235106 0.317106 0.114559 O\n0.220140 0.764477 0.256130 O\n0.764894 0.682894 0.885441 O\n0.777647 0.968448 0.338528 O\n0.767996 0.105710 0.043348 O\n0.778469 0.381483 0.469310 O\n0.768233 0.555008 0.202495 O\n0.777855 0.821558 0.603889 O\n0.779860 0.235523 0.743870 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1065525627477895,
"density_atomic": 0.1107686956303655,
"volume": 252.77899898212976,
"volume_molar": 5.436681118008151,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -183.09109892,
"energy_per_atom": -6.538967818571429,
"energy_above_hull": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.58509892,
"band_gap": 1.0321000000000002,
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"is_magnetic": true,
"total_magnetization": 21.999724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.006000Z",
"spacegroup": 2
}
]
}