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{
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"results": [
{
"id": "mp-1212639",
"created_at": "2022-09-04T14:40:43.083563Z",
"structure_string": "K8 Cu4 Cl16\n1.0\n7.053558 0.000000 0.000000\n0.000000 9.346490 0.000000\n0.000000 0.000000 12.171774\nK Cu Cl\n8 4 16\ndirect\n0.250000 0.994064 0.172825 K\n0.750000 0.005936 0.827175 K\n0.750000 0.505936 0.672825 K\n0.250000 0.494064 0.327175 K\n0.250000 0.647009 0.916683 K\n0.750000 0.352991 0.083317 K\n0.750000 0.852991 0.416683 K\n0.250000 0.147009 0.583317 K\n0.250000 0.724773 0.575005 Cu\n0.750000 0.275227 0.424995 Cu\n0.750000 0.775227 0.075005 Cu\n0.250000 0.224773 0.924995 Cu\n0.981435 0.804120 0.652586 Cl\n0.018565 0.195880 0.347414 Cl\n0.018565 0.695880 0.152586 Cl\n0.481435 0.195880 0.347414 Cl\n0.981435 0.304120 0.847414 Cl\n0.518565 0.804120 0.652586 Cl\n0.518565 0.304120 0.847414 Cl\n0.481435 0.695880 0.152586 Cl\n0.250000 0.484609 0.597460 Cl\n0.750000 0.515391 0.402540 Cl\n0.750000 0.015391 0.097460 Cl\n0.250000 0.984609 0.902540 Cl\n0.250000 0.332765 0.090028 Cl\n0.750000 0.667235 0.909972 Cl\n0.750000 0.167235 0.590028 Cl\n0.250000 0.832765 0.409972 Cl\n",
"nsites": 28,
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"elements": [
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"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-K",
"density": 2.347119050509557,
"density_atomic": 0.034893727399490336,
"volume": 802.4364860604996,
"volume_molar": 17.25851953577181,
"formula_full": "K8 Cu4 Cl16",
"formula_reduced": "K2CuCl4",
"formula_anonymous": "AB2C4",
"energy": -101.19320715,
"energy_per_atom": -3.6140431125,
"energy_above_hull": null,
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"energy_uncorrected": -91.36920715,
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"updated_at": "2021-11-28T01:35:09.859000Z",
"spacegroup": 62
},
{
"id": "mp-1175067",
"created_at": "2022-09-04T14:40:42.803875Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n3.006264 0.000000 0.000000\n0.134201 5.008949 0.000000\n0.314548 0.588569 14.436844\nLi Mn Co O\n7 2 3 12\ndirect\n0.999005 0.676628 0.823245 Li\n0.508574 0.500633 0.506559 Li\n0.002661 0.333670 0.169976 Li\n0.490820 0.165083 0.823547 Li\n0.994719 0.989840 0.506163 Li\n0.502742 0.834463 0.170128 Li\n0.500657 0.833914 0.665407 Li\n0.998706 0.001117 0.998181 Mn\n0.498368 0.500870 0.998441 Mn\n0.001469 0.665403 0.336521 Co\n0.000246 0.333473 0.665462 Co\n0.501970 0.166042 0.336310 Co\n0.460064 0.825997 0.919023 O\n0.996790 0.627832 0.591527 O\n0.507460 0.489652 0.257995 O\n0.960015 0.328802 0.921775 O\n0.513737 0.186424 0.594373 O\n0.007629 0.988287 0.258428 O\n0.486643 0.481215 0.737178 O\n0.992984 0.339663 0.411590 O\n0.538863 0.174498 0.077404 O\n0.003366 0.038706 0.739795 O\n0.494022 0.842193 0.414128 O\n0.038489 0.675595 0.076845 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.02739480861325,
"density_atomic": 0.11039902859361493,
"volume": 217.39321718441343,
"volume_molar": 5.454885642307452,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.24059651,
"energy_per_atom": -6.510024854583333,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.74659651,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.774000Z",
"spacegroup": 1
},
{
"id": "mp-1520732",
"created_at": "2022-09-04T14:40:43.106569Z",
"structure_string": "Sr2 Ca2 Gd2 Bi2 O12\n1.0\n5.885010 -0.000799 0.010647\n0.005663 6.069653 0.000735\n0.025855 0.008989 8.465597\nSr Ca Gd Bi O\n2 2 2 2 12\ndirect\n0.511301 0.550899 0.250300 Sr\n0.488699 0.449101 0.749700 Sr\n0.985244 0.049982 0.248232 Ca\n0.014756 0.950018 0.751768 Ca\n0.500000 0.000000 -0.000000 Gd\n-0.000000 0.500000 0.500000 Gd\n-0.000000 0.500000 -0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.183389 0.204072 0.936323 O\n0.312352 0.707814 0.555755 O\n0.816611 0.795928 0.063677 O\n0.687648 0.292186 0.444245 O\n0.293654 0.694176 0.948029 O\n0.204960 0.189219 0.564845 O\n0.706346 0.305824 0.051971 O\n0.795040 0.810781 0.435155 O\n0.378328 0.964483 0.259910 O\n0.100245 0.440674 0.240829 O\n0.621672 0.035517 0.740090 O\n0.899755 0.559326 0.759171 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Gd",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Gd-O-Sr",
"density": 6.479022499331974,
"density_atomic": 0.06613993087198199,
"volume": 302.38918813978296,
"volume_molar": 9.105151276399477,
"formula_full": "Sr2 Ca2 Gd2 Bi2 O12",
"formula_reduced": "SrCaGdBiO6",
"formula_anonymous": "ABCDE6",
"energy": -159.1419899,
"energy_per_atom": -7.957099495,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -150.8979899,
"band_gap": 1.5225,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.515000Z",
"spacegroup": 2
},
{
"id": "mp-1048915",
"created_at": "2022-09-04T14:40:43.036872Z",
"structure_string": "Ca4 Mn8 P8 O32\n1.0\n2.547062 8.745021 0.000000\n-2.547062 8.745021 0.000000\n0.000000 8.320090 15.376993\nCa Mn P O\n4 8 8 32\ndirect\n0.480367 0.833905 0.855726 Ca\n0.164899 0.516185 0.645413 Ca\n0.833905 0.480367 0.355726 Ca\n0.516185 0.164899 0.145413 Ca\n0.197473 0.616363 0.960468 Mn\n0.383407 0.799859 0.539357 Mn\n0.799859 0.383407 0.039357 Mn\n0.504403 0.001946 0.998756 Mn\n0.616363 0.197473 0.460468 Mn\n0.651827 0.347450 0.249972 Mn\n0.347450 0.651827 0.749972 Mn\n0.001946 0.504403 0.498756 Mn\n0.049964 0.514204 0.867292 P\n0.770265 0.194034 0.609144 P\n0.947153 0.486065 0.133523 P\n0.194034 0.770265 0.109144 P\n0.514204 0.049964 0.367292 P\n0.486065 0.947153 0.633523 P\n0.226182 0.805265 0.391071 P\n0.805265 0.226182 0.891071 P\n0.698900 0.805200 0.107558 O\n0.797354 0.357653 0.928514 O\n0.805200 0.698900 0.607558 O\n0.805601 0.350240 0.538570 O\n0.190258 0.360207 0.055379 O\n0.565271 0.343631 0.688891 O\n0.648097 0.189277 0.960046 O\n0.886207 0.062864 0.129569 O\n0.189277 0.648097 0.460046 O\n0.640724 0.196159 0.573215 O\n0.869449 0.376400 0.144669 O\n0.602959 0.949922 0.287480 O\n0.196159 0.640724 0.073215 O\n0.062864 0.886207 0.629569 O\n0.299894 0.195421 0.893557 O\n0.124292 0.627751 0.855367 O\n0.949922 0.602959 0.787480 O\n0.350240 0.805601 0.038570 O\n0.376400 0.869449 0.644669 O\n0.398524 0.045466 0.712731 O\n0.934136 0.113428 0.370200 O\n0.360207 0.190258 0.555379 O\n0.113428 0.934136 0.870200 O\n0.343631 0.565271 0.188891 O\n0.357653 0.797354 0.428514 O\n0.195421 0.299894 0.393557 O\n0.045466 0.398524 0.212731 O\n0.642628 0.805141 0.445381 O\n0.805141 0.642628 0.945381 O\n0.654638 0.433288 0.810927 O\n0.433288 0.654638 0.310927 O\n0.627751 0.124292 0.355367 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"P",
"O"
],
"chemical_system": "Ca-Mn-O-P",
"density": 3.295751033455945,
"density_atomic": 0.07591044861138312,
"volume": 685.0176879629502,
"volume_molar": 7.933217192312776,
"formula_full": "Ca4 Mn8 P8 O32",
"formula_reduced": "CaMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -428.0748520099999,
"energy_per_atom": -8.232208692499999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -392.74685201,
"band_gap": 3.106,
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"is_magnetic": true,
"total_magnetization": 39.9995302,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.386000Z",
"spacegroup": 9
},
{
"id": "mp-758849",
"created_at": "2022-09-04T14:40:43.062630Z",
"structure_string": "Cu2 Sn2 P4 O16\n1.0\n6.095140 0.000000 0.000000\n0.000000 4.957332 0.000000\n0.000000 0.334510 10.050185\nCu Sn P O\n2 2 4 16\ndirect\n0.250000 0.896662 0.707209 Cu\n0.750000 0.103338 0.292791 Cu\n0.750000 0.461825 0.781951 Sn\n0.250000 0.538175 0.218049 Sn\n0.250000 0.410627 0.898161 P\n0.750000 0.917038 0.595337 P\n0.250000 0.082962 0.404663 P\n0.750000 0.589373 0.101839 P\n0.750000 0.674489 0.951249 O\n0.250000 0.717368 0.879657 O\n0.045803 0.275609 0.831503 O\n0.454197 0.275609 0.831503 O\n0.943291 0.760787 0.671300 O\n0.556709 0.760787 0.671300 O\n0.750000 0.221314 0.620323 O\n0.250000 0.133893 0.552435 O\n0.750000 0.866107 0.447565 O\n0.250000 0.778686 0.379677 O\n0.056709 0.239213 0.328700 O\n0.443291 0.239213 0.328700 O\n0.545803 0.724391 0.168497 O\n0.954197 0.724391 0.168497 O\n0.750000 0.282632 0.120343 O\n0.250000 0.325511 0.048751 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cu",
"Sn",
"P",
"O"
],
"chemical_system": "Cu-O-P-Sn",
"density": 4.070504378362645,
"density_atomic": 0.07903245903390266,
"volume": 303.6726971851488,
"volume_molar": 7.619832197574259,
"formula_full": "Cu2 Sn2 P4 O16",
"formula_reduced": "CuSn(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -170.40780124,
"energy_per_atom": -7.100325051666666,
"energy_above_hull": null,
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"energy_uncorrected": -159.41580124,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.577000Z",
"spacegroup": 11
},
{
"id": "mp-555084",
"created_at": "2022-09-04T14:40:43.063923Z",
"structure_string": "Gd2 W2 Cl2 O8\n1.0\n3.724834 5.228005 0.000000\n-3.724834 5.228005 0.000000\n0.000000 2.114961 6.714934\nGd W Cl O\n2 2 2 8\ndirect\n0.221696 0.221696 0.882185 Gd\n0.778304 0.778304 0.117815 Gd\n0.362670 0.362670 0.267352 W\n0.637330 0.637330 0.732648 W\n0.988044 0.988044 0.769026 Cl\n0.011956 0.011956 0.230974 Cl\n0.543498 0.543498 0.199331 O\n0.456502 0.456502 0.800669 O\n0.111069 0.491408 0.154759 O\n0.888931 0.508592 0.845241 O\n0.491408 0.111069 0.154759 O\n0.508592 0.888931 0.845241 O\n0.706577 0.706577 0.466194 O\n0.293423 0.293423 0.533806 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Gd",
"W",
"Cl",
"O"
],
"chemical_system": "Cl-Gd-O-W",
"density": 5.594359495933487,
"density_atomic": 0.053531988313307924,
"volume": 261.5258734284606,
"volume_molar": 11.24961158691524,
"formula_full": "Gd2 W2 Cl2 O8",
"formula_reduced": "GdWClO4",
"formula_anonymous": "ABCD4",
"energy": -135.65628755,
"energy_per_atom": -9.689734825,
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"updated_at": "2021-11-28T01:35:05.658000Z",
"spacegroup": 12
},
{
"id": "mp-1177696",
"created_at": "2022-09-04T14:40:43.072384Z",
"structure_string": "Li12 Cr4 P4 C4 O28\n1.0\n6.476434 0.000000 0.000000\n-0.041016 8.695241 0.000000\n-0.046879 -0.856682 9.978428\nLi Cr P C O\n12 4 4 4 28\ndirect\n0.749640 0.886033 0.390778 Li\n0.735577 0.889545 0.881972 Li\n0.526362 0.708627 0.113360 Li\n0.981284 0.729722 0.645139 Li\n0.524170 0.727457 0.641984 Li\n0.258623 0.651634 0.873270 Li\n0.474252 0.274369 0.371880 Li\n0.025256 0.276583 0.372947 Li\n0.468887 0.278607 0.869258 Li\n0.027844 0.276845 0.869680 Li\n0.253160 0.115153 0.100688 Li\n0.251712 0.101009 0.624599 Li\n0.030182 0.754980 0.114133 Cr\n0.247999 0.665950 0.406722 Cr\n0.745053 0.335568 0.099865 Cr\n0.750102 0.334823 0.604554 Cr\n0.744450 0.588097 0.364590 P\n0.748989 0.589169 0.863825 P\n0.247365 0.414411 0.139650 P\n0.250003 0.411273 0.640582 P\n0.241228 0.969607 0.348883 C\n0.244379 0.960424 0.854770 C\n0.756865 0.034735 0.146493 C\n0.750841 0.033027 0.646914 C\n0.251374 0.953536 0.474066 O\n0.780206 0.896667 0.190258 O\n0.239330 0.932760 0.980066 O\n0.236454 0.839735 0.266649 O\n0.749814 0.894648 0.687728 O\n0.245805 0.849427 0.760157 O\n0.934122 0.685411 0.420269 O\n0.561684 0.688068 0.424720 O\n0.942114 0.683180 0.919941 O\n0.561920 0.686972 0.915073 O\n0.254223 0.580659 0.094886 O\n0.736003 0.580412 0.209377 O\n0.250861 0.577231 0.595133 O\n0.756362 0.580400 0.708247 O\n0.249534 0.418430 0.294665 O\n0.745968 0.421643 0.408721 O\n0.250052 0.422149 0.795107 O\n0.746249 0.422004 0.908024 O\n0.059190 0.317695 0.081376 O\n0.431420 0.316093 0.079891 O\n0.435905 0.312674 0.583279 O\n0.063368 0.312526 0.581859 O\n0.740420 0.154473 0.233266 O\n0.239510 0.101304 0.299150 O\n0.751247 0.153505 0.735402 O\n0.751693 0.051001 0.020877 O\n0.249750 0.104942 0.823753 O\n0.751198 0.054805 0.521523 O\n",
"nsites": 52,
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"elements": [
"Li",
"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Li-O-P",
"density": 2.692662341943599,
"density_atomic": 0.09253875409151137,
"volume": 561.9267355661317,
"volume_molar": 6.507695958435661,
"formula_full": "Li12 Cr4 P4 C4 O28",
"formula_reduced": "Li3CrPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -382.71002995,
"energy_per_atom": -7.35980826826923,
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"updated_at": "2021-11-28T01:35:08.394000Z",
"spacegroup": 1
},
{
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