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{
"id": "mp-755761",
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{
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{
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"created_at": "2022-09-04T14:48:03.792564Z",
"structure_string": "Fe12 O12 F12\n1.0\n9.491008 -0.007256 0.000000\n-0.010692 14.177514 0.000000\n0.000000 0.000000 3.078306\nFe O F\n12 12 12\ndirect\n0.010218 0.006483 0.000000 Fe\n0.990111 0.340138 0.000000 Fe\n0.022856 0.661142 0.000000 Fe\n0.215618 0.175840 0.500000 Fe\n0.229177 0.491358 0.500000 Fe\n0.263460 0.806538 0.500000 Fe\n0.520439 0.335208 0.000000 Fe\n0.495674 0.006922 0.000000 Fe\n0.516821 0.660513 0.000000 Fe\n0.751168 0.188395 0.500000 Fe\n0.744276 0.492647 0.500000 Fe\n0.740306 0.825111 0.500000 Fe\n0.086767 0.274188 0.500000 O\n0.101646 0.601261 0.500000 O\n0.139213 0.102685 0.000000 O\n0.154630 0.769380 0.000000 O\n0.147596 0.432856 0.000000 O\n0.416985 0.721139 0.500000 O\n0.589159 0.266344 0.500000 O\n0.604994 0.598110 0.500000 O\n0.650970 0.436346 0.000000 O\n0.660454 0.768542 0.000000 O\n0.848336 0.233670 0.000000 O\n0.895617 0.405044 0.500000 O\n0.099591 0.937218 0.500000 F\n0.334986 0.233703 0.000000 F\n0.350856 0.556546 0.000000 F\n0.350776 0.895835 0.000000 F\n0.391932 0.073197 0.500000 F\n0.400337 0.397237 0.500000 F\n0.605677 0.938028 0.500000 F\n0.658339 0.101238 0.000000 F\n0.855645 0.900434 0.000000 F\n0.850303 0.571994 0.000000 F\n0.897238 0.059903 0.500000 F\n0.907832 0.734805 0.500000 F\n",
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{
"id": "mp-1218395",
"created_at": "2022-09-04T14:48:03.193924Z",
"structure_string": "Sr3 Ca1 Pb2 O8\n1.0\n0.000000 0.000000 3.525202\n6.152315 0.013727 0.000000\n0.022593 10.199573 0.000000\nSr Ca Pb O\n3 1 2 8\ndirect\n0.500000 0.428381 0.823445 Sr\n0.500000 0.075181 0.313693 Sr\n0.500000 0.927361 0.679676 Sr\n0.500000 0.573835 0.183402 Ca\n0.000000 0.501965 0.496462 Pb\n0.000000 0.998231 0.003264 Pb\n0.500000 0.728973 0.446928 O\n0.500000 0.271481 0.546593 O\n0.500000 0.233091 0.057111 O\n0.500000 0.771253 0.955662 O\n0.000000 0.846899 0.194149 O\n0.000000 0.133362 0.808285 O\n0.000000 0.376380 0.298138 O\n0.000000 0.633607 0.693190 O\n",
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"volume": 221.2088079280457,
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"formula_full": "Sr3 Ca1 Pb2 O8",
"formula_reduced": "Sr3Ca(PbO4)2",
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{
"id": "mp-1313249",
"created_at": "2022-09-04T14:48:02.421662Z",
"structure_string": "Na8 Co4 O12\n1.0\n-0.000015 -0.018355 5.062862\n-0.000037 6.020169 -0.022246\n-11.282911 0.000069 0.000033\nNa Co O\n8 4 12\ndirect\n0.513321 0.186055 0.334505 Na\n0.513152 0.678806 0.836218 Na\n0.014692 0.818757 0.338598 Na\n0.017616 0.319838 0.838693 Na\n0.513142 0.678816 0.163787 Na\n0.513331 0.186054 0.665489 Na\n0.017616 0.319843 0.161310 Na\n0.014689 0.818759 0.661407 Na\n0.041328 0.318837 0.500003 Co\n0.542590 0.681792 0.499992 Co\n0.038500 0.814114 0.000025 Co\n0.548657 0.159308 0.000003 Co\n0.407477 0.879797 0.000000 O\n0.391543 0.395947 0.499999 O\n0.907083 0.106511 0.999999 O\n0.891530 0.603104 0.499998 O\n0.995102 0.210789 0.359141 O\n0.994277 0.714525 0.858468 O\n0.496802 0.791605 0.359742 O\n0.486682 0.299898 0.865247 O\n0.994279 0.714544 0.141504 O\n0.995105 0.210794 0.640852 O\n0.486680 0.299897 0.134753 O\n0.496801 0.791611 0.640265 O\n",
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{
"id": "mp-773751",
"created_at": "2022-09-04T14:48:01.157356Z",
"structure_string": "Fe6 O4 F8\n1.0\n9.477822 0.000000 0.000000\n0.000000 4.757761 0.000000\n0.000000 0.098823 4.788128\nFe O F\n6 4 8\ndirect\n0.174469 0.975120 0.989127 Fe\n0.825531 0.975120 0.989127 Fe\n0.500000 0.982239 0.032355 Fe\n0.000000 0.520409 0.529800 Fe\n0.323222 0.531339 0.491752 Fe\n0.676778 0.531339 0.491752 Fe\n0.656489 0.803743 0.201696 O\n0.343511 0.803743 0.201696 O\n0.166470 0.681812 0.686776 O\n0.833530 0.681812 0.686776 O\n0.000000 0.786432 0.203140 F\n0.500000 0.697244 0.697015 F\n0.164975 0.302176 0.303411 F\n0.835025 0.302176 0.303411 F\n0.500000 0.310626 0.311352 F\n0.000000 0.194768 0.798084 F\n0.350264 0.209988 0.791136 F\n0.649736 0.209988 0.791136 F\n",
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{
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"structure_string": "Ba3 Sr5 Co2 Cu6 O24\n1.0\n7.873423 0.000000 0.000000\n0.000000 7.854037 0.000000\n0.000000 0.004175 7.863068\nBa Sr Co Cu O\n3 5 2 6 24\ndirect\n0.000000 0.247201 0.751343 Ba\n0.000000 0.247453 0.248182 Ba\n0.500000 0.247130 0.248046 Ba\n0.000000 0.753288 0.754475 Sr\n0.000000 0.752760 0.246092 Sr\n0.500000 0.754129 0.754283 Sr\n0.500000 0.753581 0.244794 Sr\n0.500000 0.245479 0.753473 Sr\n0.251400 0.505986 0.501983 Co\n0.748600 0.505986 0.501983 Co\n0.250231 0.999314 0.999706 Cu\n0.250404 0.000267 0.500400 Cu\n0.250106 0.500462 0.000119 Cu\n0.749769 0.999314 0.999706 Cu\n0.749596 0.000267 0.500400 Cu\n0.749894 0.500462 0.000119 Cu\n0.000000 0.986016 0.998573 O\n0.000000 0.986204 0.501744 O\n0.000000 0.515121 0.999224 O\n0.000000 0.507581 0.501305 O\n0.500000 0.990521 0.994153 O\n0.500000 0.991653 0.506593 O\n0.500000 0.510448 0.994310 O\n0.500000 0.506205 0.502475 O\n0.252214 0.748845 0.998211 O\n0.251193 0.744866 0.501839 O\n0.257146 0.251687 0.992999 O\n0.254253 0.258208 0.504325 O\n0.747786 0.748845 0.998211 O\n0.748807 0.744866 0.501839 O\n0.742854 0.251687 0.992999 O\n0.745747 0.258208 0.504325 O\n0.256094 0.990956 0.748623 O\n0.251628 0.985985 0.251355 O\n0.253591 0.506793 0.744037 O\n0.250981 0.509245 0.256871 O\n0.743906 0.990956 0.748623 O\n0.748372 0.985985 0.251355 O\n0.746409 0.506793 0.744037 O\n0.749019 0.509245 0.256871 O\n",
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{
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"structure_string": "La1 Mn4 Bi3 O12\n1.0\n0.013147 0.000014 5.504669\n5.982564 0.000019 0.013917\n0.000025 7.691476 0.000020\nLa Mn Bi O\n1 4 3 12\ndirect\n0.514862 0.433435 0.250001 La\n0.000727 0.502088 0.998288 Mn\n0.501272 0.998263 0.500611 Mn\n0.000719 0.502096 0.501704 Mn\n0.501277 0.998251 0.999399 Mn\n0.989997 0.930848 0.249998 Bi\n0.489698 0.569873 0.749998 Bi\n0.011520 0.070459 0.750002 Bi\n0.400004 0.027179 0.250003 O\n0.086793 0.527669 0.249997 O\n0.600383 0.970239 0.750002 O\n0.900034 0.465373 0.749997 O\n0.709598 0.680278 0.041056 O\n0.789620 0.178541 0.452435 O\n0.292304 0.322657 0.545679 O\n0.209833 0.820640 0.954289 O\n0.292302 0.322652 0.954321 O\n0.209839 0.820641 0.545719 O\n0.709596 0.680279 0.458940 O\n0.789622 0.178538 0.047559 O\n",
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{
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"structure_string": "Ca1 Y4 Bi4 O12\n1.0\n6.767138 -0.113330 0.000003\n-0.136945 6.341851 -0.000004\n0.000004 -0.000007 8.118887\nCa Y Bi O\n1 4 4 12\ndirect\n0.825082 0.562900 0.250000 Ca\n0.972664 0.975667 0.750001 Y\n0.394229 0.529446 0.250000 Y\n0.544907 0.487102 0.750000 Y\n0.061459 0.035477 0.249999 Y\n0.054208 0.449315 0.568516 Bi\n0.545461 0.020512 0.490259 Bi\n0.545461 0.020512 0.009741 Bi\n0.054208 0.449315 0.931484 Bi\n0.610085 0.349196 0.419367 O\n0.151864 0.117793 0.537746 O\n0.821053 0.878129 0.082245 O\n0.342904 0.614138 0.952497 O\n0.342905 0.614137 0.547503 O\n0.821052 0.878129 0.417755 O\n0.151863 0.117792 0.962254 O\n0.610085 0.349196 0.080633 O\n0.109775 0.382422 0.250001 O\n0.711473 0.172579 0.750000 O\n0.372496 0.897609 0.250000 O\n0.810929 0.671554 0.750000 O\n",
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{
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"structure_string": "Ca3 La1 Mn4 O12\n1.0\n-5.455806 0.000180 0.005955\n0.005776 0.000127 -5.420084\n0.000252 -7.654395 0.000179\nCa La Mn O\n3 1 4 12\ndirect\n0.463708 0.490497 0.749992 Ca\n0.958471 0.008983 0.749981 Ca\n0.539043 0.508775 0.250009 Ca\n0.028839 0.995449 0.249988 La\n0.499692 0.999824 0.995795 Mn\n0.000845 0.500149 0.504813 Mn\n0.499844 0.999976 0.504384 Mn\n0.000817 0.500115 0.995105 Mn\n0.211264 0.209596 0.961643 O\n0.716232 0.284263 0.541446 O\n0.782425 0.782517 0.465302 O\n0.284158 0.715901 0.043484 O\n0.782391 0.782453 0.034700 O\n0.284197 0.715850 0.456486 O\n0.211268 0.209596 0.538353 O\n0.716254 0.284190 0.958552 O\n0.026198 0.579369 0.750039 O\n0.517321 0.919417 0.750013 O\n0.982923 0.437310 0.249957 O\n0.494112 0.075774 0.249957 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"La",
"Mn",
"O"
],
"chemical_system": "Ca-La-Mn-O",
"density": 4.921772357850165,
"density_atomic": 0.0883597941132593,
"volume": 226.34729065081416,
"volume_molar": 6.815476224719175,
"formula_full": "Ca3 La1 Mn4 O12",
"formula_reduced": "Ca3LaMn4O12",
"formula_anonymous": "AB3C4D12",
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"is_stable": null,
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"energy_uncorrected": -144.89516233,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:24.351000Z",
"spacegroup": 6
},
{
"id": "mp-1177182",
"created_at": "2022-09-04T14:47:59.018787Z",
"structure_string": "Li4 V1 Co3 P4 O16\n1.0\n6.009882 0.000000 0.000000\n0.000000 4.751897 0.000000\n0.000000 0.017175 10.336094\nLi V Co P O\n4 1 3 4 16\ndirect\n0.248470 0.000587 0.001560 Li\n0.751530 0.000587 0.001560 Li\n0.749506 0.500513 0.499418 Li\n0.250494 0.500513 0.499418 Li\n0.500000 0.980210 0.724006 V\n0.000000 0.024312 0.280543 Co\n0.000000 0.476654 0.779056 Co\n0.500000 0.524758 0.219812 Co\n0.500000 0.086817 0.404795 P\n0.500000 0.414751 0.907764 P\n0.000000 0.586019 0.094479 P\n0.000000 0.909659 0.592366 P\n0.500000 0.210256 0.544228 O\n0.294652 0.225258 0.333922 O\n0.705348 0.225258 0.333922 O\n0.000000 0.233417 0.597913 O\n0.000000 0.263165 0.098083 O\n0.293589 0.278939 0.836496 O\n0.706411 0.278939 0.836496 O\n0.500000 0.291521 0.046953 O\n0.000000 0.707598 0.953804 O\n0.794866 0.724659 0.164974 O\n0.205134 0.724659 0.164974 O\n0.500000 0.737693 0.905050 O\n0.500000 0.763943 0.401479 O\n0.796666 0.768233 0.662543 O\n0.203334 0.768233 0.662543 O\n0.000000 0.792846 0.451845 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"V",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P-V",
"density": 3.5743775476382544,
"density_atomic": 0.09485683231034182,
"volume": 295.18168926823085,
"volume_molar": 6.3486631519566705,
"formula_full": "Li4 V1 Co3 P4 O16",
"formula_reduced": "Li4VCo3(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -207.19768934,
"energy_per_atom": -7.399917476428572,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.388000Z",
"spacegroup": 6
},
{
"id": "mp-1074998",
"created_at": "2022-09-04T14:47:58.880918Z",
"structure_string": "Mg6 Si8\n1.0\n3.625628 0.000000 0.000000\n0.000000 7.979726 0.000000\n0.000000 3.834934 8.986442\nMg Si\n6 8\ndirect\n0.500000 0.974990 0.550240 Mg\n0.000000 0.157985 0.783116 Mg\n0.000000 0.464126 0.059080 Mg\n0.500000 0.793272 0.871754 Mg\n0.500000 0.487115 0.551545 Mg\n0.500000 0.112008 0.080711 Mg\n0.000000 0.773007 0.428866 Si\n0.000000 0.657387 0.706406 Si\n0.000000 0.281560 0.458767 Si\n0.500000 0.430188 0.287853 Si\n0.500000 0.437415 0.836000 Si\n0.500000 0.741888 0.258114 Si\n0.000000 0.098808 0.309945 Si\n0.000000 0.843682 0.064294 Si\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.3664357793222144,
"density_atomic": 0.05384793318067582,
"volume": 259.99140864006495,
"volume_molar": 11.183606137293937,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -51.03443213,
"energy_per_atom": -3.6453165807142858,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -51.60243213,
"band_gap": 0.0,
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"total_magnetization": 0.0003453,
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"updated_at": "2021-11-28T01:38:25.634000Z",
"spacegroup": 6
}
]
}